pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.4	IUPAC digitized pKa	1	0	""	""	mol2035	[H]/N=C(/C)N
12.1	IUPAC digitized pKa	1	0	""	""	mol2035	[H]/N=C(/C)N
12.25	OCHEM	1	0	""	""	mol2035	[H]/N=C(/C)N
12.3999996185303	QSARToolbox	1	0	""	""	mol2035	[H]/N=C(/C)N
12.1000003814697	QSARToolbox	1	0	""	""	mol2035	[H]/N=C(/C)N
12.52	AttenGpKa training set	1	0	""	""	mol2035	[H]/N=C(/C)N
10.657	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.496	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.13	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.787	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.466	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.161	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
9.876	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.62	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.08	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.41	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.67	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
9.97	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.96	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.3	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.57	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.75	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
11.56	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.68	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.67	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.58	IUPAC digitized pKa	1	0	C[NH3+]	CN	mol846	CN
10.76	Datawarrior	1	0	C[NH3+]	CN	mol846	CN
10.63	OCHEM	1	0	C[NH3+]	CN	mol846	CN
10.66	OCHEM	1	0	C[NH3+]	CN	mol846	CN
10.6385	OCHEM	1	0	C[NH3+]	CN	mol846	CN
10.64	AttenGpKa training set	1	0	C[NH3+]	CN	mol846	CN
7.69	IUPAC digitized pKa	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
2.38	IUPAC digitized pKa	2	1	[NH3+]CC(=O)N[NH3+]	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	mol3065	NCC(=O)NN
7.6900001	OCHEM	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
2.38000011444092	QSARToolbox	2	1	[NH3+]CC(=O)N[NH3+]	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	mol3065	NCC(=O)NN
7.69000005722046	QSARToolbox	1	0	NNC(=O)C[NH3+],NCC(=O)N[NH3+]	NCC(=O)NN	mol3065	NCC(=O)NN
5.34	IUPAC digitized pKa	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.3	IUPAC digitized pKa	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.37	Datawarrior	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.3699999	OCHEM	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.34000015258789	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.15999984741211	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
5.30000019073486	QSARToolbox	1	0	N#CC[NH3+]	N#CCN	mol3066	N#CCN
9.2	IUPAC digitized pKa	1	0	CCOC(OCC)[SiH2]C[NH3+]	CCOC(OCC)[SiH2]CN	mol3067	CCOC(OCC)[SiH2]CN
10.18	IUPAC digitized pKa	1	0	CCO[Si](C)(C)C[NH3+]	CCO[Si](C)(C)CN	mol847	CCO[Si](C)(C)CN
4.6	IUPAC digitized pKa	1	0	CO[NH3+]	CON	mol3068	CON
4.62	IUPAC digitized pKa	1	0	CO[NH3+]	CON	mol3068	CON
4.6199999	OCHEM	1	0	CO[NH3+]	CON	mol3068	CON
5.15000009536743	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.61999988555908	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.59999990463257	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
4.69999980926514	QSARToolbox	1	0	CO[NH3+]	CON	mol3068	CON
8.43	IUPAC digitized pKa	1	0	CCO[Si](C[NH3+])(OCC)OCC	CCO[Si](CN)(OCC)OCC	mol848	CCO[Si](CN)(OCC)OCC
8.34	OCHEM	1	0	CCO[Si](C[NH3+])(OCC)OCC	CCO[Si](CN)(OCC)OCC	mol848	CCO[Si](CN)(OCC)OCC
10.96	IUPAC digitized pKa	1	0	C[Si](C)(C)C[NH3+]	C[Si](C)(C)CN	mol849	C[Si](C)(C)CN
10.93	IUPAC digitized pKa	1	0	C[Si](C)(C)C[NH3+]	C[Si](C)(C)CN	mol849	C[Si](C)(C)CN
10.94	Datawarrior	1	0	C[Si](C)(C)C[NH3+]	C[Si](C)(C)CN	mol849	C[Si](C)(C)CN
8.31	IUPAC digitized pKa	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.35	Datawarrior	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.3500004	OCHEM	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.35000038146973	QSARToolbox	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.3100004196167	QSARToolbox	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
8.02	AttenGpKa training set	1	0	C[NH2+]CC(N)=O	CNCC(N)=O	mol3070	CNCC(N)=O
0.46	IUPAC digitized pKa	1	0	C[NH+](C)Cl	CN(C)Cl	mol850	CN(C)Cl
0.46000000834465	QSARToolbox	1	0	C[NH+](C)Cl	CN(C)Cl	mol850	CN(C)Cl
0.2	IUPAC digitized pKa	1	0	N#CC[NH2+]CC#N	N#CCNCC#N	mol3072	N#CCNCC#N
0.200000002980232	QSARToolbox	1	0	N#CC[NH2+]CC#N	N#CCNCC#N	mol3072	N#CCNCC#N
2.34	IUPAC digitized pKa	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
11.17	IUPAC digitized pKa	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.3	IUPAC digitized pKa	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
11.15	IUPAC digitized pKa	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.47	IUPAC digitized pKa	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
11.04	IUPAC digitized pKa	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
11.08	Datawarrior	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.3399999	OCHEM	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
2.32	OCHEM	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
2.33999991416931	QSARToolbox	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
11.1700000762939	QSARToolbox	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
11.095	AttenGpKa training set	0	-1	N#CCC(=O)NN	N#CCC(=O)[N-]N,N#C[CH-]C(=O)NN	mol3073	N#CCC(=O)NN
2.405	AttenGpKa training set	1	0	N#CCC(=O)N[NH3+]	N#CCC(=O)NN	mol3073	N#CCC(=O)NN
4.2	IUPAC digitized pKa	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
4.1	IUPAC digitized pKa	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
4.5	Datawarrior	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
4.15	OCHEM	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
4.19999980926514	QSARToolbox	1	0	C[NH+](C)CC#N	CN(C)CC#N	mol183	CN(C)CC#N
10.355	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.128	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.907	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.692	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.477	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.27	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.752	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.81	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.98	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.36	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.8	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.26	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.64	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.96	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.784	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.41	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.801	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.279	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
10.561	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.987	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.449	IUPAC digitized pKa	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.96	Datawarrior	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
9.776666667	AttenGpKa training set	1	0	C[NH+](C)C	CN(C)C	mol174	CN(C)C
-0.19	IUPAC digitized pKa	1	0	CC(=[OH+])N(C)C	CC(=O)N(C)C	mol3074	CC(=O)N(C)C
-0.28	AttenGpKa training set	1	0	CC(=[OH+])N(C)C	CC(=O)N(C)C	mol3074	CC(=O)N(C)C
8.82	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.86	Datawarrior	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.8599997	OCHEM	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.85999965667725	QSARToolbox	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
8.81999969482422	QSARToolbox	1	0	C[NH2+]CC(=O)N(C)C	CNCC(=O)N(C)C	mol3075	CNCC(=O)N(C)C
3.24	IUPAC digitized pKa	1	0	CC(=O)N[NH3+]	CC(=O)NN	mol3076	CC(=O)NN
13.04	IUPAC digitized pKa	0	-1	CC(=O)NN	CC(=O)[N-]N	mol3076	CC(=O)NN
3.24000000953674	QSARToolbox	1	0	CC(=O)N[NH3+]	CC(=O)NN	mol3076	CC(=O)NN
13.3999996185303	QSARToolbox	0	-1	CC(=O)NN	CC(=O)[N-]N	mol3076	CC(=O)NN
12.82	AttenGpKa training set	0	-1	CC(=O)NN	CC(=O)[N-]N	mol3076	CC(=O)NN
5.96	IUPAC digitized pKa	1	0	C[NH2+]O	CNO	mol3077	CNO
6.05	Datawarrior	1	0	C[NH2+]O	CNO	mol3077	CNO
6.0500002	OCHEM	1	0	C[NH2+]O	CNO	mol3077	CNO
5.96000003814697	QSARToolbox	1	0	C[NH2+]O	CNO	mol3077	CNO
6.23999977111816	QSARToolbox	1	0	C[NH2+]O	CNO	mol3077	CNO
5.2	IUPAC digitized pKa	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
5.1999998	OCHEM	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
5.19999980926514	QSARToolbox	1	0	C[NH+](C)O	CN(C)O	mol3078	CN(C)O
4.75	IUPAC digitized pKa	1	0	C[NH2+]OC	CNOC	mol3079	CNOC
3.65	IUPAC digitized pKa	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
3.6500001	OCHEM	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
3.65000009536743	QSARToolbox	1	0	CO[NH+](C)C	CON(C)C	mol3080	CON(C)C
11.553	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.229	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.922	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.63	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.352	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.088	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.732	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.14	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.6	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.81	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.77	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.21	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.56	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.88	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
11.55	IUPAC digitized pKa	1	0	C[NH2+]C	CNC	mol851	CNC
10.98	Datawarrior	1	0	C[NH2+]C	CNC	mol851	CNC
10.73	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH2+]C	CNC	mol851	CNC
10.78	OCHEM	1	0	C[NH2+]C	CNC	mol851	CNC
10.71	AttenGpKa training set	1	0	C[NH2+]C	CNC	mol851	CNC
8.24	IUPAC digitized pKa	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
8.28	Datawarrior	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
8.2799997	OCHEM	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
8.27999973297119	QSARToolbox	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
8.23999977111816	QSARToolbox	1	0	CNC(=O)C[NH2+]C	CNCC(=O)NC	mol3081	CNCC(=O)NC
-1.76	IUPAC digitized pKa	1	0	CC(N)=[SH+]	CC(N)=S	mol3083	CC(N)=S
13.4	IUPAC digitized pKa	0	-1	CC(N)=S	CC([NH-])=S	mol3083	CC(N)=S
-2.51	Datawarrior	1	0	CC(N)=[SH+]	CC(N)=S	mol3083	CC(N)=S
13.3999996185303	QSARToolbox	0	-1	CC(N)=S	CC([NH-])=S	mol3083	CC(N)=S
-2.135	AttenGpKa training set	1	0	CC(N)=[SH+]	CC(N)=S	mol3083	CC(N)=S
4.6	IUPAC digitized pKa	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
4.65	IUPAC digitized pKa	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
4.59999990463257	QSARToolbox	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
4.65000009536743	QSARToolbox	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol3086	C[N+](C)(C)[O-]
9.05	IUPAC digitized pKa	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.25	IUPAC digitized pKa	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.28	Datawarrior	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.2799997	OCHEM	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.15	OCHEM	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.5	QSARToolbox	1	0	CC(=O)NCC[NH3+]	CC(=O)NCCN	mol3087	CC(=O)NCCN
9.04	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(C)=O	CCN(CC)CCC(C)=O	mol852	CCN(CC)CCC(C)=O
9.25	Datawarrior	1	0	CC[NH+](CC)CCC(C)=O	CCN(CC)CCC(C)=O	mol852	CCN(CC)CCC(C)=O
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(C)=O	CCN(CC)CCC(C)=O	mol852	CCN(CC)CCC(C)=O
8.37	IUPAC digitized pKa	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
8.95	Datawarrior	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
8.4	OCHEM	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
8.9499998	OCHEM	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
8.36999988555908	QSARToolbox	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
8.645	AttenGpKa training set	1	0	CC(=O)CC[NH+](C)C	CC(=O)CCN(C)C	mol212	CC(=O)CCN(C)C
10.807	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.158	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.78	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
11.61	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.7	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.79	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.67	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.4	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.14	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.75	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.6	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
11.63	IUPAC digitized pKa	1	0	CC[NH3+]	CCN	mol171	CCN
10.84	Datawarrior	1	0	CC[NH3+]	CCN	mol171	CCN
10.87	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH3+]	CCN	mol171	CCN
10.63	OCHEM	1	0	CC[NH3+]	CCN	mol171	CCN
10.7985	OCHEM	1	0	CC[NH3+]	CCN	mol171	CCN
10.2	IUPAC digitized pKa	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.26	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.88	IUPAC digitized pKa	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
8.94	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.59	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.62	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.33	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.28	IUPAC digitized pKa	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.3	OCHEM	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.9	OCHEM	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.88000011444092	QSARToolbox	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
9.59000015258789	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.9399995803833	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
8.61999988555908	QSARToolbox	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
9.73	AttenGpKa training set	1	0	NCCOCC[NH3+]	NCCOCCN	mol3088	NCCOCCN
7.78	AttenGpKa training set	2	1	[NH3+]CCOCC[NH3+]	NCCOCC[NH3+]	mol3088	NCCOCCN
4.01	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
10.22	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.2	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.7	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.94	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.88	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.66	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.59	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.58	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.4	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
8.29	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.46	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.13	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.34	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
10.1	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.25	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.95	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.15	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.8	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.0	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.65	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.9	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
10.0	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
10.15	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.3	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.9	IUPAC digitized pKa	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.75	IUPAC digitized pKa	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.98	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.89	Datawarrior	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
4.67	Datawarrior	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.8900003	OCHEM	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
4.6	OCHEM	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.7	OCHEM	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.9399995803833	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.59000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.9399995803833	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
8.28999996185303	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.13000011444092	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.22999954223633	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
4.78000020980835	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
4.34000015258789	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.39999961853027	QSARToolbox	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
3.46000003814697	QSARToolbox	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
9.68000030517578	QSARToolbox	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
3.915	AttenGpKa training set	3	2	[NH3+]CC[NH2+]CC[NH3+]	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	mol3089	NCCNCCN
8.92	AttenGpKa training set	2	1	NCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH3+]	NCC[NH2+]CCN,NCCNCC[NH3+]	mol3089	NCCNCCN
9.715	AttenGpKa training set	1	0	NCC[NH2+]CCN,NCCNCC[NH3+]	NCCNCCN	mol3089	NCCNCCN
9.13	IUPAC digitized pKa	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
9.1300001	OCHEM	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
9.13000011444092	QSARToolbox	1	0	[NH3+]CCNC(=O)c1ccccc1	NCCNC(=O)c1ccccc1	mol3090	NCCNC(=O)c1ccccc1
9.41	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.48	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.8	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.7	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.4099998	OCHEM	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.5	OCHEM	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.6	OCHEM	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.48000001907349	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
9.40999984741211	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
9.80000019073486	QSARToolbox	1	0	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	NCCNCc1ccccc1	mol3091	NCCNCc1ccccc1
6.69999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccccc1	[NH3+]CCNCc1ccccc1,NCC[NH2+]Cc1ccccc1	mol3091	NCCNCc1ccccc1
10.45	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.55	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
8.28	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
9.91	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.0	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
7.71	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
10.29	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.59	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
8.56	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
10.44	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.77	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
8.74	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
10.13	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.44	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
8.42	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
9.85	IUPAC digitized pKa	1	0	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	NCCNCC(N)N	mol3092	NCCNCC(N)N
9.12	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
8.11	IUPAC digitized pKa	2	1	NCC[NH2+]CC(N)[NH3+],NC(N)C[NH2+]CC[NH3+],NCCNCC([NH3+])[NH3+],NC([NH3+])CNCC[NH3+]	NCCNCC(N)[NH3+],NCC[NH2+]CC(N)N,NC(N)CNCC[NH3+]	mol3092	NCCNCC(N)N
8.49	IUPAC digitized pKa	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.5	Datawarrior	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.65	OCHEM	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.48999977111816	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.64999961853027	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.35999965667725	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
6.51999998092651	QSARToolbox	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
8.46	AttenGpKa training set	1	0	[NH3+]CCBr	NCCBr	mol853	NCCBr
10.93	IUPAC digitized pKa	1	0	CCCCNCC[NH3+],CCCC[NH2+]CCN	CCCCNCCN	mol3093	CCCCNCCN
8.11	IUPAC digitized pKa	2	1	CCCC[NH2+]CC[NH3+]	CCCCNCC[NH3+],CCCC[NH2+]CCN	mol3093	CCCCNCCN
10.3	IUPAC digitized pKa	1	0	CCCCNCC[NH3+],CCCC[NH2+]CCN	CCCCNCCN	mol3093	CCCCNCCN
7.53	IUPAC digitized pKa	2	1	CCCC[NH2+]CC[NH3+]	CCCCNCC[NH3+],CCCC[NH2+]CCN	mol3093	CCCCNCCN
7.5	OCHEM	2	1	CCCC[NH2+]CC[NH3+]	CCCCNCC[NH3+],CCCC[NH2+]CCN	mol3093	CCCCNCCN
8.02	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(N)=O	C[C@H](N)C(N)=O	mol3094	CC(N)C(N)=O
8.0200005	OCHEM	1	0	C[C@H]([NH3+])C(N)=O	C[C@H](N)C(N)=O	mol3094	CC(N)C(N)=O
8.18	AttenGpKa training set	1	0	C[C@H]([NH3+])C(N)=O	C[C@H](N)C(N)=O	mol3094	CC(N)C(N)=O
7.7	IUPAC digitized pKa	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.8	IUPAC digitized pKa	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.75	Datawarrior	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.69999980926514	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.80000019073486	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.90999984741211	QSARToolbox	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
7.65	AttenGpKa training set	1	0	N#CCC[NH3+]	N#CCCN	mol1815	N#CCCN
10.02	IUPAC digitized pKa	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
7.07	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
9.93	IUPAC digitized pKa	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
6.513	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
6.76	Datawarrior	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
10.46	OCHEM	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
9.9300003	OCHEM	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
7.4	OCHEM	2	1	CC[NH+](CC)CC[NH3+]	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	mol3095	CCN(CC)CCN
9.975	OCHEM	1	0	CC[NH+](CC)CCN,CCN(CC)CC[NH3+]	CCN(CC)CCN	mol3095	CCN(CC)CCN
9.53	IUPAC digitized pKa	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.63	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
9.5299997	OCHEM	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.6	OCHEM	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
9.30000019073486	QSARToolbox	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
9.52999973297119	QSARToolbox	1	0	C[NH+](C)CCN,CN(C)CC[NH3+]	CN(C)CCN	mol3096	CN(C)CCN
6.63000011444092	QSARToolbox	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[NH3+]	C[NH+](C)CCN,CN(C)CC[NH3+]	mol3096	CN(C)CCN
3.97	IUPAC digitized pKa	1	0	C[NH+](C)N=C(N)C(F)(F)F,CN(C)[NH+]=C(N)C(F)(F)F	CN(C)N=C(N)C(F)(F)F	mol3097	CN(C)N=C(N)C(F)(F)F
10.08	IUPAC digitized pKa	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.14	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.74	IUPAC digitized pKa	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
8.81	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.46	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.54	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.18	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.24	IUPAC digitized pKa	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.8	OCHEM	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.16	OCHEM	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.73999977111816	QSARToolbox	1	0	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	NCCOCCSCCN	mol3098	NCCOCCSCCN
9.46000003814697	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.8100004196167	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.53999996185303	QSARToolbox	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
9.6	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
8.68	AttenGpKa training set	2	1	[NH3+]CCOCCSCC[NH3+]	NCCSCCOCC[NH3+],NCCOCCSCC[NH3+]	mol3098	NCCOCCSCCN
11.11	IUPAC digitized pKa	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
8.16	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.56	IUPAC digitized pKa	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.63	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.36	IUPAC digitized pKa	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.42	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.46	Datawarrior	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.52	Datawarrior	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.26	OCHEM	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.9	OCHEM	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
7.63000011444092	QSARToolbox	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.3599996566772	QSARToolbox	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
7.42000007629395	QSARToolbox	2	1	CC[NH2+]CC[NH3+]	CCNCC[NH3+],CC[NH2+]CCN	mol3099	CCNCCN
10.5600004196167	QSARToolbox	1	0	CCNCC[NH3+],CC[NH2+]CCN	CCNCCN	mol3099	CCNCCN
9.92	IUPAC digitized pKa	2	1	NCCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CCN,NCCNCC[NH2+]C[C@H]([NH3+])CCN,NCC[C@@H](N)C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H]([NH3+])CCN,N[C@H](CC[NH3+])CNCCNCC[NH3+],NCC[C@@H]([NH3+])CNCCNCC[NH3+],NCC[C@@H](N)CNCC[NH2+]CC[NH3+]	NCC[NH2+]CCNC[C@H](N)CCN,NCCNCC[NH2+]C[C@H](N)CCN,NCCNCCNC[C@H](N)CC[NH3+],NCC[C@@H](N)CNCCNCC[NH3+],NCCNCCNC[C@H]([NH3+])CCN	mol3100	NCCNCCNCC(N)CCN
9.08	IUPAC digitized pKa	3	2	NCC[C@@H]([NH3+])C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])CNCC[NH2+]CC[NH3+],NCC[C@@H](N)C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CCN,NCC[NH2+]CCNC[C@H]([NH3+])CC[NH3+],NCC[C@@H]([NH3+])CNCC[NH2+]CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CCNCC[NH3+],[NH3+]CCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CC[NH3+]	NCCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CCN,NCCNCC[NH2+]C[C@H]([NH3+])CCN,NCC[C@@H](N)C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H]([NH3+])CCN,N[C@H](CC[NH3+])CNCCNCC[NH3+],NCC[C@@H]([NH3+])CNCCNCC[NH3+],NCC[C@@H](N)CNCC[NH2+]CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
7.87	IUPAC digitized pKa	4	3	[NH3+]CCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[C@@H]([NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+],[NH3+]CC[NH2+]CCNC[C@H]([NH3+])CC[NH3+]	NCC[C@@H]([NH3+])C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])CNCC[NH2+]CC[NH3+],NCC[C@@H](N)C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CCN,NCC[NH2+]CCNC[C@H]([NH3+])CC[NH3+],NCC[C@@H]([NH3+])CNCC[NH2+]CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CCNCC[NH3+],[NH3+]CCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
4.25	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+]	[NH3+]CCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[C@@H]([NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+],[NH3+]CC[NH2+]CCNC[C@H]([NH3+])CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
2.65	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+]	[NH3+]CCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[C@@H]([NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+],[NH3+]CC[NH2+]CCNC[C@H]([NH3+])CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
9.9	IUPAC digitized pKa	2	1	NCCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CCN,NCCNCC[NH2+]C[C@H]([NH3+])CCN,NCC[C@@H](N)C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H]([NH3+])CCN,N[C@H](CC[NH3+])CNCCNCC[NH3+],NCC[C@@H]([NH3+])CNCCNCC[NH3+],NCC[C@@H](N)CNCC[NH2+]CC[NH3+]	NCC[NH2+]CCNC[C@H](N)CCN,NCCNCC[NH2+]C[C@H](N)CCN,NCCNCCNC[C@H](N)CC[NH3+],NCC[C@@H](N)CNCCNCC[NH3+],NCCNCCNC[C@H]([NH3+])CCN	mol3100	NCCNCCNCC(N)CCN
9.51	IUPAC digitized pKa	2	1	NCCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CCN,NCCNCC[NH2+]C[C@H]([NH3+])CCN,NCC[C@@H](N)C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H]([NH3+])CCN,N[C@H](CC[NH3+])CNCCNCC[NH3+],NCC[C@@H]([NH3+])CNCCNCC[NH3+],NCC[C@@H](N)CNCC[NH2+]CC[NH3+]	NCC[NH2+]CCNC[C@H](N)CCN,NCCNCC[NH2+]C[C@H](N)CCN,NCCNCCNC[C@H](N)CC[NH3+],NCC[C@@H](N)CNCCNCC[NH3+],NCCNCCNC[C@H]([NH3+])CCN	mol3100	NCCNCCNCC(N)CCN
8.22	IUPAC digitized pKa	3	2	NCC[C@@H]([NH3+])C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])CNCC[NH2+]CC[NH3+],NCC[C@@H](N)C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CCN,NCC[NH2+]CCNC[C@H]([NH3+])CC[NH3+],NCC[C@@H]([NH3+])CNCC[NH2+]CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CCNCC[NH3+],[NH3+]CCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CC[NH3+]	NCCNCCNC[C@H]([NH3+])CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H](N)CCN,NCCNCC[NH2+]C[C@H]([NH3+])CCN,NCC[C@@H](N)C[NH2+]CCNCC[NH3+],NCCNCC[NH2+]C[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H](N)CC[NH3+],NCC[NH2+]CCNC[C@H]([NH3+])CCN,N[C@H](CC[NH3+])CNCCNCC[NH3+],NCC[C@@H]([NH3+])CNCCNCC[NH3+],NCC[C@@H](N)CNCC[NH2+]CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
4.94	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+]	[NH3+]CCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[C@@H]([NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+],[NH3+]CC[NH2+]CCNC[C@H]([NH3+])CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
3.17	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+]	[NH3+]CCNCC[NH2+]C[C@H]([NH3+])CC[NH3+],N[C@H](CC[NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[C@@H]([NH3+])C[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]C[C@H]([NH3+])CC[NH3+],[NH3+]CC[NH2+]CCNC[C@H]([NH3+])CC[NH3+]	mol3100	NCCNCCNCC(N)CCN
9.72	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
6.2	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
9.87	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
6.54	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.56	OCHEM	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
9.795	OCHEM	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.72000026702881	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
9.86999988555908	QSARToolbox	1	0	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	NCCNCc1ccco1	mol3101	NCCNCc1ccco1
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccco1	[NH3+]CCNCc1ccco1,NCC[NH2+]Cc1ccco1	mol3101	NCCNCc1ccco1
10.3064	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
10.1341	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.9654	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.8037	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.6467	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.498	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.3485	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.2082	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.0702	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.9401	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.813	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.5	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.4	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.97	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.66	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.36	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.11	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.49	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.58	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.45	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
10.1362	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.8062	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.4994	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.2117	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
8.9336	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.48	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.56	IUPAC digitized pKa	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.55	Datawarrior	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.499	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.5500002	OCHEM	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.51	OCHEM	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.47	AttenGpKa training set	1	0	[NH3+]CCO	NCCO	mol854	NCCO
9.82	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.83	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.52	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.49	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.56	IUPAC digitized pKa	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.34	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.67	Datawarrior	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.66	Datawarrior	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
10.12	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.6700001	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.8	OCHEM	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.8	OCHEM	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.81999969482422	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.52000045776367	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
9.5600004196167	QSARToolbox	1	0	[NH3+]CCNCCO,NCC[NH2+]CCO	NCCNCCO	mol3102	NCCNCCO
6.82999992370606	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.48999977111816	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
6.34000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCO	[NH3+]CCNCCO,NCC[NH2+]CCO	mol3102	NCCNCCO
9.86	IUPAC digitized pKa	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
6.94	IUPAC digitized pKa	2	1	C[C@@H](O)C[NH2+]CC[NH3+]	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	mol3103	CC(O)CNCCN
9.8599997	OCHEM	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
9.56	OCHEM	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
9.85999965667725	QSARToolbox	1	0	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	C[C@@H](O)CNCCN	mol3103	CC(O)CNCCN
6.94000005722046	QSARToolbox	2	1	C[C@@H](O)C[NH2+]CC[NH3+]	C[C@@H](O)CNCC[NH3+],C[C@@H](O)C[NH2+]CCN	mol3103	CC(O)CNCCN
9.67	IUPAC digitized pKa	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
6.78	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
9.6700001	OCHEM	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
6.78000020980835	QSARToolbox	2	1	[NH3+]CC[NH2+]CCCO	[NH3+]CCNCCCO,NCC[NH2+]CCCO	mol3104	NCCNCCCO
9.67000007629395	QSARToolbox	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
9.76	AttenGpKa training set	1	0	[NH3+]CCNCCCO,NCC[NH2+]CCCO	NCCNCCCO	mol3104	NCCNCCCO
11.15	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	CC(C)NCCN	mol3105	CC(C)NCCN
8.3	IUPAC digitized pKa	2	1	CC(C)[NH2+]CC[NH3+]	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	mol3105	CC(C)NCCN
10.62	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	CC(C)NCCN	mol3105	CC(C)NCCN
7.7	IUPAC digitized pKa	2	1	CC(C)[NH2+]CC[NH3+]	CC(C)[NH2+]CCN,CC(C)NCC[NH3+]	mol3105	CC(C)NCCN
8.35	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.81	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.27	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.53	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.05	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.2	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.19	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.75	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
10.73	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.23	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.4	Datawarrior	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.3999996	OCHEM	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.3	OCHEM	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
10.3	OCHEM	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.15	Baltruschat ChEMBL	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
9.11	Baltruschat ChEMBL	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.60000038146973	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.27000045776367	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.25	AttenGpKa training set	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
9.89	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.61	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.28	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.03	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.4	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.67	Datawarrior	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.45	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.6700001	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.445	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.82999992370606	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.02999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.61999988555908	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.35000038146973	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.30000019073486	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.60999965667725	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.27999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.69999980926514	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.64000034332275	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.44	AttenGpKa training set	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
10.44	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.13	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.15	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
6.86	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
9.9	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
6.63	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
9.61	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
6.38	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.83	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
8.0	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.4	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.56	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.14	IUPAC digitized pKa	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.26	IUPAC digitized pKa	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.36	Datawarrior	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.49	Datawarrior	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.3999996185303	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.55999994277954	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
6.38000011444092	QSARToolbox	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
9.60999965667725	QSARToolbox	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
7.41	AttenGpKa training set	2	1	C[NH2+]CC[NH3+]	CNCC[NH3+],C[NH2+]CCN	mol3106	CNCCN
10.27	AttenGpKa training set	1	0	CNCC[NH3+],C[NH2+]CCN	CNCCN	mol3106	CNCCN
9.41	IUPAC digitized pKa	1	0	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	Cc1ccc(CNCCN)cc1	mol3107	Cc1ccc(CNCCN)cc1
6.51	IUPAC digitized pKa	2	1	Cc1ccc(C[NH2+]CC[NH3+])cc1	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	mol3107	Cc1ccc(CNCCN)cc1
9.4099998	OCHEM	1	0	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	Cc1ccc(CNCCN)cc1	mol3107	Cc1ccc(CNCCN)cc1
6.51000022888184	QSARToolbox	2	1	Cc1ccc(C[NH2+]CC[NH3+])cc1	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	mol3107	Cc1ccc(CNCCN)cc1
9.40999984741211	QSARToolbox	1	0	Cc1ccc(C[NH2+]CCN)cc1,Cc1ccc(CNCC[NH3+])cc1	Cc1ccc(CNCCN)cc1	mol3107	Cc1ccc(CNCCN)cc1
9.8	IUPAC digitized pKa	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.49	IUPAC digitized pKa	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.18	IUPAC digitized pKa	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
8.89	IUPAC digitized pKa	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.56	IUPAC digitized pKa	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.41	Datawarrior	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.4099998	OCHEM	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.18000030517578	QSARToolbox	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.48999977111816	QSARToolbox	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.26	AttenGpKa training set	1	0	CSCC[NH3+]	CSCCN	mol855	CSCCN
9.44	IUPAC digitized pKa	1	0	[NH3+]CCNc1ccccc1,NCC[NH2+]c1ccccc1	NCCNc1ccccc1	mol3108	NCCNc1ccccc1
6.59	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]c1ccccc1	[NH3+]CCNc1ccccc1,NCC[NH2+]c1ccccc1	mol3108	NCCNc1ccccc1
11.04	IUPAC digitized pKa	1	0	CCCNCC[NH3+],CCC[NH2+]CCN	CCCNCCN	mol3109	CCCNCCN
8.24	IUPAC digitized pKa	2	1	CCC[NH2+]CC[NH3+]	CCCNCC[NH3+],CCC[NH2+]CCN	mol3109	CCCNCCN
10.34	IUPAC digitized pKa	1	0	CCCNCC[NH3+],CCC[NH2+]CCN	CCCNCCN	mol3109	CCCNCCN
7.54	IUPAC digitized pKa	2	1	CCC[NH2+]CC[NH3+]	CCCNCC[NH3+],CCC[NH2+]CCN	mol3109	CCCNCCN
10.32	AttenGpKa training set	1	0	CCCNCC[NH3+],CCC[NH2+]CCN	CCCNCCN	mol3109	CCCNCCN
5.47	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)(Cl)Cl	NCC(Cl)(Cl)Cl	mol2245	NCC(Cl)(Cl)Cl
5.26	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)(Cl)Cl	NCC(Cl)(Cl)Cl	mol2245	NCC(Cl)(Cl)Cl
5.46999979019165	QSARToolbox	1	0	[NH3+]CC(Cl)(Cl)Cl	NCC(Cl)(Cl)Cl	mol2245	NCC(Cl)(Cl)Cl
5.7	IUPAC digitized pKa	1	0	[NH3+]CC(F)(F)F	NCC(F)(F)F	mol193	NCC(F)(F)F
5.59	IUPAC digitized pKa	1	0	[NH3+]CC(F)(F)F	NCC(F)(F)F	mol193	NCC(F)(F)F
5.6	IUPAC digitized pKa	1	0	[NH3+]CC(F)(F)F	NCC(F)(F)F	mol193	NCC(F)(F)F
5.66	AttenGpKa training set	1	0	[NH3+]CC(F)(F)F	NCC(F)(F)F	mol193	NCC(F)(F)F
10.97	IUPAC digitized pKa	1	0	C[Si](C)(C)CC[NH3+]	C[Si](C)(C)CCN	mol856	C[Si](C)(C)CCN
10.99	Datawarrior	1	0	C[Si](C)(C)CC[NH3+]	C[Si](C)(C)CCN	mol856	C[Si](C)(C)CCN
9.4	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(=O)Cc1ccccc1	CCN(CC)CCC(=O)Cc1ccccc1	mol857	CCN(CC)CCC(=O)Cc1ccccc1
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(=O)Cc1ccccc1	CCN(CC)CCC(=O)Cc1ccccc1	mol857	CCN(CC)CCC(=O)Cc1ccccc1
8.3	IUPAC digitized pKa	1	0	C[NH+](C)CCC(=O)Cc1ccccc1	CN(C)CCC(=O)Cc1ccccc1	mol858	CN(C)CCC(=O)Cc1ccccc1
8.30000019073486	QSARToolbox	1	0	C[NH+](C)CCC(=O)Cc1ccccc1	CN(C)CCC(=O)Cc1ccccc1	mol858	CN(C)CCC(=O)Cc1ccccc1
10.14	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.16	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.88	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
8.87	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.57	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
8.6	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.3	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
8.35	IUPAC digitized pKa	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.58	OCHEM	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.17	OCHEM	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.73	AttenGpKa training set	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
8.74	AttenGpKa training set	1	0	NCCOCCOCC[NH3+]	NCCOCCOCCN	mol3110	NCCOCCOCCN
9.92	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.2	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.67	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.32	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.25	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
7.0	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.85	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.99	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.36	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
7.01	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.89	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.76	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.14	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.79	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.76	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.8	IUPAC digitized pKa	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.26	IUPAC digitized pKa	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.76	IUPAC digitized pKa	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.55	IUPAC digitized pKa	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
6.3	OCHEM	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.6	OCHEM	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.6	OCHEM	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.98999977111816	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.76000022888184	QSARToolbox	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
6.78999996185303	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
7.01000022888184	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
9.35999965667725	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.14000034332275	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
9.19999980926514	QSARToolbox	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
3.3199999332428	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
3.89000010490417	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
6.67000007629395	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.75999999046326	QSARToolbox	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
7.09999990463257	QSARToolbox	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
9.835	AttenGpKa training set	1	0	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	NCCNCCNCCN	mol3111	NCCNCCNCCN
9.13	AttenGpKa training set	2	1	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	NCCNCCNCC[NH3+],NCCNCC[NH2+]CCN	mol3111	NCCNCCNCCN
6.605	AttenGpKa training set	3	2	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH3+],NCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CCN	mol3111	NCCNCCNCCN
3.28	AttenGpKa training set	4	3	[NH3+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH3+]	mol3111	NCCNCCNCCN
9.93	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.0	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.62	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.69	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.31	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.43	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.03	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.08	IUPAC digitized pKa	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.32	OCHEM	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.9	OCHEM	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
9.395	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
8.495	AttenGpKa training set	1	0	NCCSCCSCC[NH3+]	NCCSCCSCCN	mol3112	NCCSCCSCCN
6.78	IUPAC digitized pKa	1	0	CC[NH+](CCCl)CCCl	CCN(CCCl)CCCl	mol859	CCN(CCCl)CCCl
6.55	IUPAC digitized pKa	1	0	CC[NH+](CCCl)CCCl	CCN(CCCl)CCCl	mol859	CCN(CCCl)CCCl
6.57	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CCCl)CCCl	CCN(CCCl)CCCl	mol859	CCN(CCCl)CCCl
6.665	OCHEM	1	0	CC[NH+](CCCl)CCCl	CCN(CCCl)CCCl	mol859	CCN(CCCl)CCCl
5.71	IUPAC digitized pKa	1	0	COCC[NH+](CCCl)CCCl	COCCN(CCCl)CCCl	mol3113	COCCN(CCCl)CCCl
5.45	IUPAC digitized pKa	1	0	COCC[NH+](CCCl)CCCl	COCCN(CCCl)CCCl	mol3113	COCCN(CCCl)CCCl
5.58	OCHEM	1	0	COCC[NH+](CCCl)CCCl	COCCN(CCCl)CCCl	mol3113	COCCN(CCCl)CCCl
10.2	IUPAC digitized pKa	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.7	IUPAC digitized pKa	1	0	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	NCCN(CCN)CCN(CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.14	IUPAC digitized pKa	4	3	NCC[NH+](CCN)CC[NH+](CC[NH3+])CC[NH3+],NCC[NH+](CC[NH3+])CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+],NCC[NH+](CC[NH3+])CC[NH+](CCN)CC[NH3+]	NCCN(CC[NH3+])CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CCN)CC[NH+](CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
8.56	IUPAC digitized pKa	3	2	NCCN(CC[NH3+])CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CCN)CC[NH+](CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
1.20000004768372	QSARToolbox	6	5	[NH3+]CC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
1.23000001907349	QSARToolbox	6	5	[NH3+]CC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH+](CC[NH3+])CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
9.69999980926514	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.82999992370606	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.14000034332275	QSARToolbox	3	2	NCCN(CC[NH3+])CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CC[NH+](CCN)CC[NH3+],NCC[NH+](CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CCN)CC[NH+](CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	mol3114	NCCN(CCN)CCN(CCN)CCN
9.53999996185303	QSARToolbox	1	0	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	NCCN(CCN)CCN(CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
9.92000007629395	QSARToolbox	2	1	NCCN(CC[NH3+])CCN(CCN)CC[NH3+],NCCN(CCN)CCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CC[NH+](CCN)CCN,NCC[NH+](CCN)CC[NH+](CCN)CCN,NCCN(CCN)CC[NH+](CCN)CC[NH3+]	NCCN(CCN)CCN(CCN)CC[NH3+],NCCN(CCN)CC[NH+](CCN)CCN	mol3114	NCCN(CCN)CCN(CCN)CCN
10.93	IUPAC digitized pKa	1	0	CCCCNCC[NH2+]CCCC	CCCCNCCNCCCC	mol3115	CCCCNCCNCCCC
8.18	IUPAC digitized pKa	2	1	CCCC[NH2+]CC[NH2+]CCCC	CCCCNCC[NH2+]CCCC	mol3115	CCCCNCCNCCCC
10.19	IUPAC digitized pKa	1	0	CCCCNCC[NH2+]CCCC	CCCCNCCNCCCC	mol3115	CCCCNCCNCCCC
7.46	IUPAC digitized pKa	2	1	CCCC[NH2+]CC[NH2+]CCCC	CCCCNCC[NH2+]CCCC	mol3115	CCCCNCCNCCCC
9.9	OCHEM	1	0	CCCCNCC[NH2+]CCCC	CCCCNCCNCCCC	mol3115	CCCCNCCNCCCC
7.76	OCHEM	2	1	CCCC[NH2+]CC[NH2+]CCCC	CCCCNCC[NH2+]CCCC	mol3115	CCCCNCCNCCCC
4.55	IUPAC digitized pKa	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
4.5500002	OCHEM	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
4.55000019073486	QSARToolbox	1	0	CC[NH+](CCC#N)CCC#N	CCN(CCC#N)CCC#N	mol3116	CCN(CCC#N)CCC#N
-0.6	IUPAC digitized pKa	1	0	CC[NH+](CC#N)CC#N	CCN(CC#N)CC#N	mol3117	CCN(CC#N)CC#N
-0.600000023841858	QSARToolbox	1	0	CC[NH+](CC#N)CC#N	CCN(CC#N)CC#N	mol3117	CCN(CC#N)CC#N
9.55	IUPAC digitized pKa	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.18	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
9.52	IUPAC digitized pKa	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.76	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
9.3	IUPAC digitized pKa	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.65	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
9.67	IUPAC digitized pKa	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.13	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
9.5500002	OCHEM	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.9	OCHEM	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
9.55000019073486	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
9.52000045776367	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
9.30000019073486	QSARToolbox	1	0	CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CC	mol860	CCN(CC)CCN(CC)CC
6.17999982833862	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
6.76000022888184	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
6.65000009536743	QSARToolbox	2	1	CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC	mol860	CCN(CC)CCN(CC)CC
8.84	IUPAC digitized pKa	1	0	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
4.33	IUPAC digitized pKa	2	1	C[C@H](O)C[NH+](CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
4.24	IUPAC digitized pKa	2	1	C[C@H](O)C[NH+](CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
8.75	IUPAC digitized pKa	1	0	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
8.54	OCHEM	1	0	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
4.6	OCHEM	2	1	C[C@H](O)C[NH+](CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
8.84000015258789	QSARToolbox	1	0	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
4.32999992370606	QSARToolbox	2	1	C[C@H](O)C[NH+](CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	mol3118	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
8.6	IUPAC digitized pKa	1	0	CC(=O)OCC[NH3+]	CC(=O)OCCN	mol861	CC(=O)OCCN
9.1	IUPAC digitized pKa	1	0	CC(=O)OCC[NH3+]	CC(=O)OCCN	mol861	CC(=O)OCCN
8.85	OCHEM	1	0	CC(=O)OCC[NH3+]	CC(=O)OCCN	mol861	CC(=O)OCCN
9.1	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.7	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
8.97	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.85	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.14	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.9	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.15	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.59	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
6.04	Datawarrior	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.1499996	OCHEM	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
8.8	OCHEM	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
6.0	OCHEM	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.10000038146973	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
8.97000026702881	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
9.14999961853027	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
5.69999980926514	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
5.84999990463257	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.35000038146973	QSARToolbox	1	0	CN(C)CC[NH+](C)C	CN(C)CCN(C)C	mol862	CN(C)CCN(C)C
6.15000009536743	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)C	mol862	CN(C)CCN(C)C
9.2	IUPAC digitized pKa	1	0	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	CN(C)CCN(C)CCN(C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
8.2	IUPAC digitized pKa	2	1	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
4.8	IUPAC digitized pKa	4	3	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
5.1	OCHEM	4	3	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
8.9	OCHEM	2	1	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
9.19999980926514	QSARToolbox	1	0	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	CN(C)CCN(C)CCN(C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
8.19999980926514	QSARToolbox	2	1	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
4.80000019073486	QSARToolbox	4	3	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol3119	CN(C)CCN(C)CCN(C)CCN(C)C
11.06	IUPAC digitized pKa	1	0	CCNCC[NH2+]CC	CCNCCNCC	mol3120	CCNCCNCC
8.53	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
10.46	IUPAC digitized pKa	1	0	CCNCC[NH2+]CC	CCNCCNCC	mol3120	CCNCCNCC
7.7	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
10.16	IUPAC digitized pKa	1	0	CCNCC[NH2+]CC	CCNCCNCC	mol3120	CCNCCNCC
6.96	IUPAC digitized pKa	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
8.0	OCHEM	2	1	CC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CC	mol3120	CCNCCNCC
8.61	IUPAC digitized pKa	1	0	c1coc(CNCC[NH2+]Cc2ccco2)c1	c1coc(CNCCNCc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
5.74	IUPAC digitized pKa	2	1	c1coc(C[NH2+]CC[NH2+]Cc2ccco2)c1	c1coc(CNCC[NH2+]Cc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
8.6099997	OCHEM	1	0	c1coc(CNCC[NH2+]Cc2ccco2)c1	c1coc(CNCCNCc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
5.73999977111816	QSARToolbox	2	1	c1coc(C[NH2+]CC[NH2+]Cc2ccco2)c1	c1coc(CNCC[NH2+]Cc2ccco2)c1	mol3121	c1coc(CNCCNCc2ccco2)c1
8.35	IUPAC digitized pKa	2	1	[NH3+]CC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)C[NH3+]	mol3122	NCC(=O)NCCNC(=O)CN
7.63	IUPAC digitized pKa	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.05	OCHEM	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35000038146973	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
7.63000011444092	QSARToolbox	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
8.35	AttenGpKa training set	1	0	NCC(=O)NCCNC(=O)C[NH3+]	NCC(=O)NCCNC(=O)CN	mol3122	NCC(=O)NCCNC(=O)CN
11.12	IUPAC digitized pKa	1	0	CC(C)NCC[NH2+]C(C)C	CC(C)NCCNC(C)C	mol3123	CC(C)NCCNC(C)C
8.26	IUPAC digitized pKa	2	1	CC(C)[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]C(C)C	mol3123	CC(C)NCCNC(C)C
10.4	IUPAC digitized pKa	1	0	CC(C)NCC[NH2+]C(C)C	CC(C)NCCNC(C)C	mol3123	CC(C)NCCNC(C)C
7.59	IUPAC digitized pKa	2	1	CC(C)[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]C(C)C	mol3123	CC(C)NCCNC(C)C
10.1	OCHEM	1	0	CC(C)NCC[NH2+]C(C)C	CC(C)NCCNC(C)C	mol3123	CC(C)NCCNC(C)C
7.9	OCHEM	2	1	CC(C)[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]C(C)C	mol3123	CC(C)NCCNC(C)C
10.16	IUPAC digitized pKa	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.4	IUPAC digitized pKa	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
10.89	IUPAC digitized pKa	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
8.3	IUPAC digitized pKa	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
10.29	IUPAC digitized pKa	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.47	IUPAC digitized pKa	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
9.88	IUPAC digitized pKa	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.01	IUPAC digitized pKa	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
10.03	IUPAC digitized pKa	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
6.8	IUPAC digitized pKa	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
10.11	Datawarrior	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.29	Datawarrior	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
9.9	OCHEM	1	0	CNCC[NH2+]C	CNCCNC	mol3124	CNCCNC
7.7	OCHEM	2	1	C[NH2+]CC[NH2+]C	CNCC[NH2+]C	mol3124	CNCCNC
10.97	IUPAC digitized pKa	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
8.14	IUPAC digitized pKa	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
10.27	IUPAC digitized pKa	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
7.53	IUPAC digitized pKa	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
10.0	OCHEM	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
7.8	OCHEM	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
7.835	AttenGpKa training set	2	1	CCC[NH2+]CC[NH2+]CCC	CCCNCC[NH2+]CCC	mol3125	CCCNCCNCCC
10.62	AttenGpKa training set	1	0	CCCNCC[NH2+]CCC	CCCNCCNCCC	mol3125	CCCNCCNCCC
8.64	IUPAC digitized pKa	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
8.6400003	OCHEM	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
8.64000034332275	QSARToolbox	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
8.6	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol3126	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
-0.49	IUPAC digitized pKa	1	0	CCC(N)=[OH+]	CCC(N)=O	mol3127	CCC(N)=O
-0.86	AttenGpKa training set	1	0	CCC(N)=[OH+]	CCC(N)=O	mol3127	CCC(N)=O
4.64	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)CCCl	ClCCN(CCCl)CCCl	mol864	ClCCN(CCCl)CCCl
4.37	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)CCCl	ClCCN(CCCl)CCCl	mol864	ClCCN(CCCl)CCCl
4.505	OCHEM	1	0	ClCC[NH+](CCCl)CCCl	ClCCN(CCCl)CCCl	mol864	ClCCN(CCCl)CCCl
6.76	IUPAC digitized pKa	1	0	C[NH+](CCCl)CCCl	CN(CCCl)CCCl	mol2363	CN(CCCl)CCCl
6.43	IUPAC digitized pKa	1	0	C[NH+](CCCl)CCCl	CN(CCCl)CCCl	mol2363	CN(CCCl)CCCl
6.1	IUPAC digitized pKa	1	0	C[NH+](CCCl)CCCl	CN(CCCl)CCCl	mol2363	CN(CCCl)CCCl
6.45	Baltruschat ChEMBL	1	0	C[NH+](CCCl)CCCl	CN(CCCl)CCCl	mol2363	CN(CCCl)CCCl
6.4	Jensen	1	0	C[NH+](CCCl)CCCl	CN(CCCl)CCCl	mol2363	CN(CCCl)CCCl
9.16	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCl	CCN(CC)CCCl	mol865	CCN(CC)CCCl
8.8	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCl	CCN(CC)CCCl	mol865	CCN(CC)CCCl
8.98	OCHEM	1	0	CC[NH+](CC)CCCl	CCN(CC)CCCl	mol865	CCN(CC)CCCl
1.02	IUPAC digitized pKa	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
1.20000004768372	QSARToolbox	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
1.0	AttenGpKa training set	1	0	CC[NH+](Cl)CC	CCN(Cl)CC	mol3128	CCN(Cl)CC
7.81	IUPAC digitized pKa	1	0	OCCC[NH2+]CCCl	OCCCNCCCl	mol3129	OCCCNCCCl
7.48	IUPAC digitized pKa	1	0	OCCC[NH2+]CCCl	OCCCNCCCl	mol3129	OCCCNCCCl
1.1	IUPAC digitized pKa	1	0	N#CCC[NH+](CCC#N)CCC#N	N#CCCN(CCC#N)CCC#N	mol3130	N#CCCN(CCC#N)CCC#N
1.10000002384186	QSARToolbox	1	0	N#CCC[NH+](CCC#N)CCC#N	N#CCCN(CCC#N)CCC#N	mol3130	N#CCCN(CCC#N)CCC#N
5.26	IUPAC digitized pKa	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
5.2	IUPAC digitized pKa	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
5.23	Datawarrior	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
5.26000022888184	QSARToolbox	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
5.19999980926514	QSARToolbox	1	0	N#CCC[NH2+]CCC#N	N#CCCNCCC#N	mol3131	N#CCCNCCC#N
7.6	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.65	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.62	Datawarrior	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.6199999	OCHEM	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
8.29	OCHEM	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.625	OCHEM	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.63000011444092	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.65000009536743	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.59999990463257	QSARToolbox	1	0	CC[NH+](CC)CCC#N	CCN(CC)CCC#N	mol1868	CCN(CC)CCC#N
7.0	IUPAC digitized pKa	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
7.01	Datawarrior	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
7.0100002	OCHEM	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
6.8899998664856	QSARToolbox	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
7.03000020980835	QSARToolbox	1	0	C[NH+](C)CCC#N	CN(C)CCC#N	mol192	CN(C)CCC#N
-2.0	IUPAC digitized pKa	1	0	CCN(C#[NH+])CC	CCN(C#N)CC	mol3132	CCN(C#N)CC
1.2	IUPAC digitized pKa	1	0	CCN(C#[NH+])CC	CCN(C#N)CC	mol3132	CCN(C#N)CC
8.0	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCC#N	CC(C)NCCC#N	mol3133	CC(C)NCCC#N
4.55	IUPAC digitized pKa	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.5	IUPAC digitized pKa	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.18	Datawarrior	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.1799998	OCHEM	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.525	OCHEM	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
4.55000019073486	QSARToolbox	1	0	CC[NH+](CC)CC#N	CCN(CC)CC#N	mol3134	CCN(CC)CC#N
10.712	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.564	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.383	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.266	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.075	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.985	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.928	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.848	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.784	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.718	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.51	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.463	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.252	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.221	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.005	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
5.99	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.24	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.03	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.39	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.28	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.09	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.0	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.81	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.79	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.53	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.5	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.87	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.8	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.73	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.98	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.18	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.47	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.922	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.859	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.933	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.837	IUPAC digitized pKa	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.98	IUPAC digitized pKa	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.14	Datawarrior	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.9799995	OCHEM	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.76	OCHEM	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.1	OCHEM	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.92000007629395	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.93000030517578	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.97999954223633	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0500001907349	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.98000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.1700000762939	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.44000005722046	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.0600004196167	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.0699996948242	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.40999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.0	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.90999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.89999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.30000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
3.86999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.65999984741211	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.52999973297119	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.23000001907349	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
5.98999977111816	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05000019073486	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.39999961853027	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.46999979019165	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.11999988555908	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
10.1899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.69999980926514	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
9.96000003814697	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.1800003051758	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
10.6899995803833	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.90000009536743	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.8600001335144	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
6.84000015258789	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.28000020980835	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.05999994277954	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.42999982833862	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
7.07999992370606	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.89000034332275	QSARToolbox	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
6.96000003814697	QSARToolbox	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
9.92	AttenGpKa training set	1	0	NCC[NH3+]	NCCN	mol3135	NCCN
7.153333333	AttenGpKa training set	2	1	[NH3+]CC[NH3+]	NCC[NH3+]	mol3135	NCCN
2.98	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.95	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
11.37	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
2.96	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
11.31	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
10.62	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.34	Datawarrior	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
2.97	Datawarrior	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.6	OCHEM	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.96000003814697	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.95000004768372	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.98000001907349	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
11.3699998855591	QSARToolbox	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.3100004196167	QSARToolbox	0	-1	NC(=NO)C(N)=NO,NC(=N[O-])C(N)=[NH+]O	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
3.02	AttenGpKa training set	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
11.48	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
11.01	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
11.43	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.75	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.78	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.67	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.45	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.21	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.8	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
11.387	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
11.114	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.848	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.589	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.333	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.085	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.82	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.994	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.778	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.554	IUPAC digitized pKa	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.72	OCHEM	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.9	OCHEM	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.6	OCHEM	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.71	AttenGpKa training set	1	0	CC[NH+](CC)CC	CCN(CC)CC	mol197	CCN(CC)CC
10.11	IUPAC digitized pKa	1	0	CCO[C@@H](C[NH+](CC)CC)N(CC)CC,CCO[C@@H](CN(CC)CC)[NH+](CC)CC	CCO[C@@H](CN(CC)CC)N(CC)CC	mol3137	CCOC(CN(CC)CC)N(CC)CC
8.61	IUPAC digitized pKa	2	1	CCO[C@@H](C[NH+](CC)CC)[NH+](CC)CC	CCO[C@@H](C[NH+](CC)CC)N(CC)CC,CCO[C@@H](CN(CC)CC)[NH+](CC)CC	mol3137	CCOC(CN(CC)CC)N(CC)CC
10.17	IUPAC digitized pKa	1	0	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	CCN(CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
8.38	IUPAC digitized pKa	2	1	CC[NH+](CC)CCOCC[NH+](C)C	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
10.2	Datawarrior	1	0	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	CCN(CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
8.4	Datawarrior	2	1	CC[NH+](CC)CCOCC[NH+](C)C	CCN(CC)CCOCC[NH+](C)C,CC[NH+](CC)CCOCCN(C)C	mol3138	CCN(CC)CCOCCN(C)C
9.55	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(=O)C(c1ccccc1)c1ccccc1	CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1	mol3139	CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1
10.12	IUPAC digitized pKa	1	0	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	CCN(C)CCOCCN(CC)CC	mol3140	CCN(C)CCOCCN(CC)CC
8.46	IUPAC digitized pKa	2	1	CC[NH+](C)CCOCC[NH+](CC)CC	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	mol3140	CCN(C)CCOCCN(CC)CC
8.76	OCHEM	2	1	CC[NH+](C)CCOCC[NH+](CC)CC	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	mol3140	CCN(C)CCOCCN(CC)CC
9.8	OCHEM	1	0	CCN(C)CCOCC[NH+](CC)CC,CCN(CC)CCOCC[NH+](C)CC	CCN(C)CCOCCN(CC)CC	mol3140	CCN(C)CCOCCN(CC)CC
9.87	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
10.437	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
10.176	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.926	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.687	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.458	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.239	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.028	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.75	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.82	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.6	IUPAC digitized pKa	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.84	Datawarrior	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.8400002	OCHEM	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.7785	OCHEM	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.85999965667725	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.30000019073486	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
10.1000003814697	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.86999988555908	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
9.6870002746582	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
8.71000003814697	QSARToolbox	1	0	CC[NH+](CC)CCO	CCN(CC)CCO	mol1822	CCN(CC)CCO
10.16	IUPAC digitized pKa	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
10.05	Datawarrior	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
10.2	OCHEM	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
10.075	AttenGpKa training set	1	0	CC[NH+](C)C	CCN(C)C	mol178	CCN(C)C
9.77	IUPAC digitized pKa	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.19	IUPAC digitized pKa	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
9.8	Datawarrior	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.21	Datawarrior	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
9.8000002	OCHEM	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
9.47	OCHEM	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.49	OCHEM	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
9.77000045776367	QSARToolbox	1	0	CN(C)CCOCC[NH+](C)C	CN(C)CCOCCN(C)C	mol3141	CN(C)CCOCCN(C)C
8.1899995803833	QSARToolbox	2	1	C[NH+](C)CCOCC[NH+](C)C	CN(C)CCOCC[NH+](C)C	mol3141	CN(C)CCOCCN(C)C
9.4	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.4	IUPAC digitized pKa	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
2.4	IUPAC digitized pKa	3	2	C[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.35	IUPAC digitized pKa	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.12	IUPAC digitized pKa	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
2.73	IUPAC digitized pKa	3	2	C[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.55	Datawarrior	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
2.57	Datawarrior	3	2	C[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.63	Datawarrior	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.5500002	OCHEM	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.0	OCHEM	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
9.39999961853027	QSARToolbox	1	0	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CCN(C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.39999961853027	QSARToolbox	2	1	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	CN(C)CC[NH+](C)CCN(C)C,CN(C)CCN(C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
2.40000009536743	QSARToolbox	3	2	C[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)C	mol3142	CN(C)CCN(C)CCN(C)C
8.71	IUPAC digitized pKa	1	0	C[NH+](C)CCC(=O)C(c1ccccc1)c1ccccc1	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1	mol2364	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1
8.71000003814697	QSARToolbox	1	0	C[NH+](C)CCC(=O)C(c1ccccc1)c1ccccc1	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1	mol2364	CN(C)CCC(=O)C(c1ccccc1)c1ccccc1
9.62	IUPAC digitized pKa	1	0	CCN(CC)CCOC[NH+](C)C,CC[NH+](CC)CCOCN(C)C	CCN(CC)CCOCN(C)C	mol3143	CCN(CC)CCOCN(C)C
7.94	IUPAC digitized pKa	2	1	CC[NH+](CC)CCOC[NH+](C)C	CCN(CC)CCOC[NH+](C)C,CC[NH+](CC)CCOCN(C)C	mol3143	CCN(CC)CCOCN(C)C
9.31	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.23	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.26	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.15	IUPAC digitized pKa	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.36	Datawarrior	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.0	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.3599997	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.245	OCHEM	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.3100004196167	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.26000022888184	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
8.35999965667725	QSARToolbox	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.24	AttenGpKa training set	1	0	C[NH+](C)CCO	CN(C)CCO	mol191	CN(C)CCO
9.67	IUPAC digitized pKa	1	0	C[NH2+]CCOC(c1ccccc1)c1ccccc1	CNCCOC(c1ccccc1)c1ccccc1	mol3144	CNCCOC(c1ccccc1)c1ccccc1
9.12	IUPAC digitized pKa	1	0	C[NH2+]CCOC(c1ccccc1)c1ccccc1	CNCCOC(c1ccccc1)c1ccccc1	mol3144	CNCCOC(c1ccccc1)c1ccccc1
9.0	IUPAC digitized pKa	1	0	C[NH2+]CCOC(c1ccccc1)c1ccccc1	CNCCOC(c1ccccc1)c1ccccc1	mol3144	CNCCOC(c1ccccc1)c1ccccc1
8.98	IUPAC digitized pKa	1	0	C[NH2+]CCOC(c1ccccc1)c1ccccc1	CNCCOC(c1ccccc1)c1ccccc1	mol3144	CNCCOC(c1ccccc1)c1ccccc1
11.09	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.489	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.35	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.88	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.04	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.98	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.11	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.76	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.5	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.16	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.38	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.797	IUPAC digitized pKa	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.05	Datawarrior	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.8	OCHEM	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
11.1	OCHEM	1	0	CC[NH2+]CC	CCNCC	mol868	CCNCC
10.46	IUPAC digitized pKa	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
10.39	Datawarrior	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
10.43	OCHEM	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
10.5	OCHEM	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
10.315	AttenGpKa training set	1	0	CC[NH+](C)CC	CCN(C)CC	mol187	CCN(C)CC
8.2906	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
8.1734	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
8.0674	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.9632	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.8611	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.7624	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.6661	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.5707	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.4773	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.3875	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.2992	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.87	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.77	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.68	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.82	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.75	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
7.92	IUPAC digitized pKa	1	0	OCC[NH2+]CC(O)O	OCCNCC(O)O	mol3145	OCCNCC(O)O
8.92	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.97	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.55	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.404	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.268	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.133	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.005	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.883	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.759	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.632	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.518	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.406	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.297	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.96	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.88	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.17	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.05	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.78	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.58	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.4	IUPAC digitized pKa	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.04	Datawarrior	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.776	OCHEM	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
5.19999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.14000034332275	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.06999969482422	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
10.0	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.44999980926514	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.88000011444092	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.89999961853027	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.9399995803833	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.68000030517578	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
9.03999996185303	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.85999965667725	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.97000026702881	QSARToolbox	1	0	OCC[NH2+]CCO	OCCNCCO	mol870	OCCNCCO
8.52	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.31	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.13	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
7.87	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.3	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.57	IUPAC digitized pKa	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.51	Datawarrior	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.5100002	OCHEM	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.545	OCHEM	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.52000045776367	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
7.86999988555908	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.3100004196167	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.13000011444092	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.56999969482422	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
7.98999977111816	QSARToolbox	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
8.535	AttenGpKa training set	1	0	C[NH+](CCO)CCO	CN(CCO)CCO	mol871	CN(CCO)CCO
10.89	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
5.837	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.832	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.831	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.833	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.838	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.845	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.853	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.865	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.879	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.891	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
11.23	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
10.92	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
10.638	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
10.379	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
10.137	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
5.77	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
10.26	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
5.57	IUPAC digitized pKa	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
10.13	IUPAC digitized pKa	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
5.8	OCHEM	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
10.33	OCHEM	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
1.63999998569489	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
5.78000020980835	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
10.8900003433228	QSARToolbox	-1	-2	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	NCCOP(=O)([O-])[O-]	mol3146	NCCOP(=O)(O)O
1.0	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
1.63800001144409	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
5.83799982070923	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
5.85300016403198	QSARToolbox	0	-1	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])[O-],NCCOP(=O)([O-])O	mol3146	NCCOP(=O)(O)O
1.33000004291534	QSARToolbox	1	0	[NH3+]CCOP(=O)(O)O	[NH3+]CCOP(=O)([O-])O,NCCOP(=O)(O)O	mol3146	NCCOP(=O)(O)O
9.71	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.41	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.12	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
8.85	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.27	OCHEM	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.155	AttenGpKa training set	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.16	IUPAC digitized pKa	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
8.82	IUPAC digitized pKa	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.58	IUPAC digitized pKa	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
8.86	OCHEM	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.28	OCHEM	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.1	OCHEM	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
8.81999969482422	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.57999992370606	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.15999984741211	QSARToolbox	1	0	NCCSSCC[NH3+]	NCCSSCCN	mol3148	NCCSSCCN
9.1	IUPAC digitized pKa	2	1	CN(C)C(CSCC(N(C)C)[NH+](C)C)[NH+](C)C,CN(C)C(CSCC([NH+](C)C)[NH+](C)C)N(C)C	CN(C)C(CSCC(N(C)C)[NH+](C)C)N(C)C	mol3149	CN(C)C(CSCC(N(C)C)N(C)C)N(C)C
8.0	IUPAC digitized pKa	1	0	CN(C)C(CSCC(N(C)C)[NH+](C)C)N(C)C	CN(C)C(CSCC(N(C)C)N(C)C)N(C)C	mol3149	CN(C)C(CSCC(N(C)C)N(C)C)N(C)C
10.65	IUPAC digitized pKa	1	0	NCCSCC[NH3+]	NCCSCCN	mol3150	NCCSCCN
9.81	IUPAC digitized pKa	1	0	NCCSCC[NH3+]	NCCSCCN	mol3150	NCCSCCN
9.64	IUPAC digitized pKa	1	0	NCCSCC[NH3+]	NCCSCCN	mol3150	NCCSCCN
8.84	IUPAC digitized pKa	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
9.11	IUPAC digitized pKa	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
8.28	IUPAC digitized pKa	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
9.2399998	OCHEM	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
9.34	OCHEM	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
9.14	OCHEM	2	1	[NH3+]CCSCC[NH3+]	NCCSCC[NH3+]	mol3150	NCCSCCN
3.23	IUPAC digitized pKa	1	0	C[N+](O)(CCCl)CCCl	C[N+]([O-])(CCCl)CCCl	mol3151	C[N+]([O-])(CCCl)CCCl
3.23000001907349	QSARToolbox	1	0	C[N+](O)(CCCl)CCCl	C[N+]([O-])(CCCl)CCCl	mol3151	C[N+]([O-])(CCCl)CCCl
5.13	IUPAC digitized pKa	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol3152	CC[N+]([O-])(CC)CC
5.13000011444092	QSARToolbox	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol3152	CC[N+]([O-])(CC)CC
0.32	IUPAC digitized pKa	1	0	CC(=[OH+])NC(C)(C)C	CC(=O)NC(C)(C)C	mol3154	CC(=O)NC(C)(C)C
9.07	IUPAC digitized pKa	1	0	CC(=O)CCC[NH+](C)C	CC(=O)CCCN(C)C	mol223	CC(=O)CCCN(C)C
9.1	OCHEM	1	0	CC(=O)CCC[NH+](C)C	CC(=O)CCCN(C)C	mol223	CC(=O)CCCN(C)C
9.69999980926514	QSARToolbox	1	0	CC(=O)CCC[NH+](C)C	CC(=O)CCCN(C)C	mol223	CC(=O)CCCN(C)C
9.53	IUPAC digitized pKa	1	0	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol3155	CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
9.52999973297119	QSARToolbox	1	0	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol3155	CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
10.708	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.047	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.69	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.65	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.75	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
11.58	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
11.379	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
11.097	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.789	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.403	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.087	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
9.788	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.74	IUPAC digitized pKa	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.71	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.57	OCHEM	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.699	OCHEM	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.7	Baltruschat ChEMBL	1	0	CCC[NH3+]	CCCN	mol873	CCCN
10.58	AttenGpKa training set	1	0	CCC[NH3+]	CCCN	mol873	CCCN
11.7	IUPAC digitized pKa	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
8.98	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.12	IUPAC digitized pKa	2	1	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	mol3156	NCCCNCCCN
9.19	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.62	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.65	IUPAC digitized pKa	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
9.57	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.72	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.72	Datawarrior	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
8.08	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.72	Datawarrior	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.9	OCHEM	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.1	OCHEM	2	1	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	mol3156	NCCCNCCCN
8.02000045776367	QSARToolbox	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
7.87	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
9.63	AttenGpKa training set	3	2	[NH3+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH3+]	mol3156	NCCCNCCCN
10.675	AttenGpKa training set	1	0	NCCCNCCC[NH3+],NCCC[NH2+]CCCN	NCCCNCCCN	mol3156	NCCCNCCCN
10.1	IUPAC digitized pKa	1	0	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	NCCCCNCCCN	mol3157	NCCCCNCCCN
9.1	IUPAC digitized pKa	2	1	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	mol3157	NCCCCNCCCN
6.5	IUPAC digitized pKa	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
10.59	Datawarrior	1	0	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	NCCCCNCCCN	mol3157	NCCCCNCCCN
8.35	Datawarrior	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
9.86	Datawarrior	2	1	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	mol3157	NCCCCNCCCN
9.73999977111816	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
8.14999961853027	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
10.2399997711182	QSARToolbox	2	1	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	NCCCCNCCC[NH3+],NCCCC[NH2+]CCCN,NCCCNCCCC[NH3+]	mol3157	NCCCCNCCCN
8.30000019073486	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
8.25	QSARToolbox	3	2	[NH3+]CCCC[NH2+]CCC[NH3+]	[NH3+]CCCCNCCC[NH3+],NCCCC[NH2+]CCC[NH3+],NCCC[NH2+]CCCC[NH3+]	mol3157	NCCCCNCCCN
8.93	IUPAC digitized pKa	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
8.9300003	OCHEM	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
8.93000030517578	QSARToolbox	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
8.9	AttenGpKa training set	1	0	[NH3+]CCCBr	NCCCBr	mol875	NCCCBr
5.3	IUPAC digitized pKa	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
5.3000002	OCHEM	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
5.30000019073486	QSARToolbox	1	0	CC(C)([NH3+])C#N	CC(C)(N)C#N	mol3158	CC(C)(N)C#N
8.221	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.076	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.937	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.03	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.1	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.85	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.6774	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.5164	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.3616	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.2138	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.0746	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.9344	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.8031	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.6772	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.5543	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.4365	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.663	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.369	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.079	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.805	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.551	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.325	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.8553	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.6792	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.5158	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.3602	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.2124	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.0686	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.9336	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.8006	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.6756	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.5515	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.438	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.3204	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.2098	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.12	IUPAC digitized pKa	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.069	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.08	OCHEM	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.93885	OCHEM	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.3100004196167	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.10000038146973	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.94000005722046	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.22000026702881	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
5.96999979019165	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.07999992370606	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.01000022888184	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.02000045776367	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
5.76000022888184	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
6.0	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.06999969482422	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.19999980926514	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
7.71000003814697	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.30000019073486	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.07499980926514	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.05500030517578	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.25500011444092	QSARToolbox	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
8.13	AttenGpKa training set	1	0	[NH3+]C(CO)(CO)CO	NC(CO)(CO)CO	mol2252	NC(CO)(CO)CO
9.6116	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.4328	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.2658	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.1049	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.9508	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.8013	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.6588	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.5193	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.3854	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.2569	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.1322	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.79	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.377	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.089	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.788	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.504	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.237	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
7.99	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.599	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.257	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.941	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.649	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.377	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.125	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
7.891	IUPAC digitized pKa	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.8	Datawarrior	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.801	Organic Oxygen Acids and Nitrogen Bases	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.8000002	OCHEM	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
9.1	OCHEM	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.8100004196167	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.80000019073486	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.76000022888184	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.32999992370606	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.61999988555908	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.21999979019165	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
5.23999977111816	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.77999973297119	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.93000030517578	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.68000030517578	QSARToolbox	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
8.7905	AttenGpKa training set	1	0	CC([NH3+])(CO)CO	CC(N)(CO)CO	mol876	CC(N)(CO)CO
10.15	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.55	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.4	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.24	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.16	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
9.85	IUPAC digitized pKa	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.17	Datawarrior	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.21	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
10.155	OCHEM	1	0	CC(C)(C)C[NH3+]	CC(C)(C)CN	mol877	CC(C)(C)CN
9.96	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.65	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.38	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
8.97	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
10.17	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.85	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
10.16	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
10.11	IUPAC digitized pKa	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
10.0	Datawarrior	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.905001	OCHEM	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.905	AttenGpKa training set	1	0	[NH3+]CCCO	NCCCO	mol878	NCCCO
9.43	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol3160	CC(N)CO
9.4300003	OCHEM	1	0	C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol3160	CC(N)CO
9.47	AttenGpKa training set	1	0	C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol3160	CC(N)CO
9.25	IUPAC digitized pKa	1	0	CC(C)(O)C[NH3+]	CC(C)(O)CN	mol2037	CC(C)(O)CN
9.72	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.65	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.71	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.562	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.194	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.853	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.535	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.24	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
8.963	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
8.705	IUPAC digitized pKa	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.74	Datawarrior	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.96	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.7399998	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.715	OCHEM	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
9.653333333	AttenGpKa training set	1	0	CC(C)([NH3+])CO	CC(C)(N)CO	mol2038	CC(C)(N)CO
10.72	IUPAC digitized pKa	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.48	IUPAC digitized pKa	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.36	Datawarrior	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.68	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.41	OCHEM	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.47	OCHEM	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.45	AttenGpKa training set	1	0	CC(C)C[NH3+]	CC(C)CN	mol2366	CC(C)CN
10.79	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.83	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.68	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.64	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.439	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.24	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.048	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.862	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.685	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.511	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.341	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.73	Datawarrior	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.69	OCHEM	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.54	OCHEM	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.8	Baltruschat ChEMBL	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.5675	AttenGpKa training set	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
9.65	IUPAC digitized pKa	1	0	[NH3+]CCC(Cl)(Cl)Cl	NCCC(Cl)(Cl)Cl	mol881	NCCC(Cl)(Cl)Cl
9.64999961853027	QSARToolbox	1	0	[NH3+]CCC(Cl)(Cl)Cl	NCCC(Cl)(Cl)Cl	mol881	NCCC(Cl)(Cl)Cl
9.5	AttenGpKa training set	1	0	[NH3+]CCC(Cl)(Cl)Cl	NCCC(Cl)(Cl)Cl	mol881	NCCC(Cl)(Cl)Cl
5.3	IUPAC digitized pKa	1	0	[NH3+]CCC(F)(F)F	NCCC(F)(F)F	mol208	NCCC(F)(F)F
8.7	OCHEM	1	0	[NH3+]CCC(F)(F)F	NCCC(F)(F)F	mol208	NCCC(F)(F)F
10.73	IUPAC digitized pKa	1	0	C[Si](C)(C)CCC[NH3+]	C[Si](C)(C)CCCN	mol2040	C[Si](C)(C)CCCN
10.75	Datawarrior	1	0	C[Si](C)(C)CCC[NH3+]	C[Si](C)(C)CCCN	mol2040	C[Si](C)(C)CCCN
9.47	IUPAC digitized pKa	1	0	C[NH+](C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	mol3161	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
9.47000026702881	QSARToolbox	1	0	C[NH+](C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1	mol3161	CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
9.46	IUPAC digitized pKa	1	0	CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3162	CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1
9.46000003814697	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3162	CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1
8.99	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CN(C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3163	CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	CN(C)CC[C@@H](C(=O)Cc1ccccc1)c1ccccc1	mol3163	CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1
7.0	IUPAC digitized pKa	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
6.68	IUPAC digitized pKa	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
6.7	Datawarrior	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
6.6999998	OCHEM	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
6.84	OCHEM	1	0	CCC[NH+](CCCl)CCCl	CCCN(CCCl)CCCl	mol883	CCCN(CCCl)CCCl
7.28	IUPAC digitized pKa	1	0	CC(C)[NH+](CCCl)CCCl	CC(C)N(CCCl)CCCl	mol2041	CC(C)N(CCCl)CCCl
6.98	IUPAC digitized pKa	1	0	CC(C)[NH+](CCCl)CCCl	CC(C)N(CCCl)CCCl	mol2041	CC(C)N(CCCl)CCCl
7.0	Datawarrior	1	0	CC(C)[NH+](CCCl)CCCl	CC(C)N(CCCl)CCCl	mol2041	CC(C)N(CCCl)CCCl
6.95	OCHEM	1	0	CC(C)[NH+](CCCl)CCCl	CC(C)N(CCCl)CCCl	mol2041	CC(C)N(CCCl)CCCl
10.18	IUPAC digitized pKa	1	0	CCN(CC)CCC[NH+](CC)CC	CCN(CC)CCCN(CC)CC	mol884	CCN(CC)CCCN(CC)CC
8.2	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH+](CC)CC	CCN(CC)CCC[NH+](CC)CC	mol884	CCN(CC)CCCN(CC)CC
9.75	IUPAC digitized pKa	1	0	CCN(CC)CCC[NH+](CC)CC	CCN(CC)CCCN(CC)CC	mol884	CCN(CC)CCCN(CC)CC
8.6	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH+](CC)CC	CCN(CC)CCC[NH+](CC)CC	mol884	CCN(CC)CCCN(CC)CC
9.9	OCHEM	1	0	CCN(CC)CCC[NH+](CC)CC	CCN(CC)CCCN(CC)CC	mol884	CCN(CC)CCCN(CC)CC
8.5	OCHEM	2	1	CC[NH+](CC)CCC[NH+](CC)CC	CCN(CC)CCC[NH+](CC)CC	mol884	CCN(CC)CCCN(CC)CC
9.8	IUPAC digitized pKa	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.74	IUPAC digitized pKa	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.8000002	OCHEM	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.5	OCHEM	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.44	OCHEM	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.73999977111816	QSARToolbox	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.80000019073486	QSARToolbox	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.49	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	C[C@@H](CN(C)C)N(C)C	mol3165	CC(CN(C)C)N(C)C
5.4	IUPAC digitized pKa	2	1	C[C@@H](C[NH+](C)C)[NH+](C)C	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	mol3165	CC(CN(C)C)N(C)C
9.4899998	OCHEM	1	0	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	C[C@@H](CN(C)C)N(C)C	mol3165	CC(CN(C)C)N(C)C
9.19	OCHEM	1	0	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	C[C@@H](CN(C)C)N(C)C	mol3165	CC(CN(C)C)N(C)C
9.48999977111816	QSARToolbox	1	0	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	C[C@@H](CN(C)C)N(C)C	mol3165	CC(CN(C)C)N(C)C
5.40000009536743	QSARToolbox	2	1	C[C@@H](C[NH+](C)C)[NH+](C)C	C[C@@H](C[NH+](C)C)N(C)C,C[C@@H](CN(C)C)[NH+](C)C	mol3165	CC(CN(C)C)N(C)C
9.8	IUPAC digitized pKa	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
7.7	IUPAC digitized pKa	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
7.73	Datawarrior	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
9.8000002	OCHEM	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
9.5	OCHEM	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
8.0	OCHEM	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
9.80000019073486	QSARToolbox	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
9.81999969482422	QSARToolbox	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
7.69999980926514	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
7.65000009536743	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
8.09000015258789	QSARToolbox	2	1	C[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)C	mol3166	CN(C)CCCN(C)C
10.6	AttenGpKa training set	1	0	CN(C)CCC[NH+](C)C	CN(C)CCCN(C)C	mol3166	CN(C)CCCN(C)C
10.38	IUPAC digitized pKa	1	0	CCCCC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCCCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3171	CCCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
-0.43	IUPAC digitized pKa	1	0	CCCC(N)=[OH+]	CCCC(N)=O	mol3172	CCCC(N)=O
-0.430000007152557	QSARToolbox	1	0	CCCC(N)=[OH+]	CCCC(N)=O	mol3172	CCCC(N)=O
-0.32	IUPAC digitized pKa	1	0	CC(C)(C)CC(N)=[OH+]	CC(C)(C)CC(N)=O	mol3173	CC(C)(C)CC(N)=O
-0.42	IUPAC digitized pKa	1	0	CC(C)C(N)=[OH+]	CC(C)C(N)=O	mol3174	CC(C)C(N)=O
0.419999986886978	QSARToolbox	1	0	CC(C)C(N)=[OH+]	CC(C)C(N)=O	mol3174	CC(C)C(N)=O
-1.11	AttenGpKa training set	1	0	CC(C)C(N)=[OH+]	CC(C)C(N)=O	mol3174	CC(C)C(N)=O
-0.28	IUPAC digitized pKa	1	0	CC(C)(C)C(N)=[OH+]	CC(C)(C)C(N)=O	mol3175	CC(C)(C)C(N)=O
-1.49	AttenGpKa training set	1	0	CC(C)(C)C(N)=[OH+]	CC(C)(C)C(N)=O	mol3175	CC(C)(C)C(N)=O
10.59	IUPAC digitized pKa	0	-1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CCN(CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
1.5900000333786	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
1.87999999523163	QSARToolbox	1	0	CC[NH+](CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	CC[NH+](CC)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol3176	CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1
10.88	IUPAC digitized pKa	0	-1	C[C@H](CC(C(=O)[O-])(c1ccccc1)c1ccccc1)[NH+](C)C,C[C@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C	C[C@H](CC(C(=O)[O-])(c1ccccc1)c1ccccc1)N(C)C	mol3177	CC(CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C
9.29	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCC#N	CCN(CC)CCCC#N	mol3178	CCN(CC)CCCC#N
9.28999996185303	QSARToolbox	1	0	CC[NH+](CC)CCCC#N	CCN(CC)CCCC#N	mol3178	CCN(CC)CCCC#N
9.13	IUPAC digitized pKa	1	0	CC[NH+](CC)C(C)(C)C#N	CCN(CC)C(C)(C)C#N	mol3179	CCN(CC)C(C)(C)C#N
7.7	IUPAC digitized pKa	1	0	CC[NH+](CC)C(C)(C)C#N	CCN(CC)C(C)(C)C#N	mol3179	CCN(CC)C(C)(C)C#N
9.13000011444092	QSARToolbox	1	0	CC[NH+](CC)C(C)(C)C#N	CCN(CC)C(C)(C)C#N	mol3179	CCN(CC)C(C)(C)C#N
9.08	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(C#N)(c1ccccc1)c1ccccc1	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1	mol887	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1
9.80000019073486	QSARToolbox	1	0	CC[NH+](CC)CCC(C#N)(c1ccccc1)c1ccccc1	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1	mol887	CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1
8.26	IUPAC digitized pKa	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.31	Datawarrior	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.3100004	OCHEM	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.26000022888184	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
8.54	AttenGpKa training set	1	0	C[NH+](C)CCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1	mol3180	CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
7.85	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
8.16	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.9	Datawarrior	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.9000001	OCHEM	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
8.005	OCHEM	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
7.90000009536743	QSARToolbox	1	0	C[C@@H](C[NH+](C)C)C(C#N)(c1ccccc1)c1ccccc1	C[C@@H](CN(C)C)C(C#N)(c1ccccc1)c1ccccc1	mol3181	CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1
8.68	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.26	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.31	Datawarrior	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.3100004	OCHEM	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
8.68000030517578	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol3182	CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
10.76	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.81	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
10.0	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.13	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.97	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.1	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.83	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.07	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
7.05	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.82	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
6.61	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.72	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
6.607	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.91	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.06	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
10.298	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
7.051	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.817	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
9.436	IUPAC digitized pKa	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
6.235	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.084	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
5.9	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
7.14	Datawarrior	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.8299999	OCHEM	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
9.985001	OCHEM	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
6.87	AttenGpKa training set	2	1	C[C@@H]([NH3+])C[NH3+]	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	mol3183	CC(N)CN
9.86	AttenGpKa training set	1	0	C[C@@H](N)C[NH3+],C[C@@H]([NH3+])CN	C[C@@H](N)CN	mol3183	CC(N)CN
10.94	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
9.03	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.62	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.64	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.32	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.33	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.99	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.02	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.3	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.29	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.64	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.88	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
11.5	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
9.69	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.95	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.21	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.72	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.98	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.58	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.94	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
9.8	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.8	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.55	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.51	IUPAC digitized pKa	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
8.48	IUPAC digitized pKa	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.77	Datawarrior	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.17	OCHEM	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.6	OCHEM	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
8.495	AttenGpKa training set	2	1	[NH3+]CCC[NH3+]	NCCC[NH3+]	mol3184	NCCCN
10.435	AttenGpKa training set	1	0	NCCC[NH3+]	NCCCN	mol3184	NCCCN
10.51	IUPAC digitized pKa	1	0	NCC(CN)C[NH3+]	NCC(CN)CN	mol3185	NCC(CN)CN
8.86	IUPAC digitized pKa	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
6.9	IUPAC digitized pKa	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
10.38	OCHEM	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
10.03	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
8.86	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
7.36	OCHEM	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
8.9	AttenGpKa training set	3	2	[NH3+]CC(C[NH3+])C[NH3+]	NCC(C[NH3+])C[NH3+]	mol3185	NCC(CN)CN
10.5	AttenGpKa training set	2	1	NCC(C[NH3+])C[NH3+]	NCC(CN)C[NH3+]	mol3185	NCC(CN)CN
4.73	IUPAC digitized pKa	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
4.77	Datawarrior	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
4.43	OCHEM	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
4.76999998092651	QSARToolbox	2	1	NC(CC(N)=[NH+]O)=[NH+]O	NC(CC(N)=[NH+]O)=NO	mol3186	NC(CC(N)=NO)=NO
11.22	IUPAC digitized pKa	1	0	CC(C)(CN)C[NH3+]	CC(C)(CN)CN	mol889	CC(C)(CN)CN
9.07	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.22	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
8.18	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
9.65	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.55	IUPAC digitized pKa	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
10.19	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
7.99	Datawarrior	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
9.9	OCHEM	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
8.5	OCHEM	2	1	CC(C)(C[NH3+])C[NH3+]	CC(C)(CN)C[NH3+]	mol889	CC(C)(CN)CN
9.96	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
8.12	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.69	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.93	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.42	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.68	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.14	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.38	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
10.65	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.68	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
8.23	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.11	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.69	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.57	IUPAC digitized pKa	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.94	IUPAC digitized pKa	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.64	Datawarrior	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
8.19	Datawarrior	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.6400003	OCHEM	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.3	OCHEM	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.0	OCHEM	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
7.38000011444092	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.56999969482422	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.94000005722046	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.14000034332275	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.6899995803833	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
9.42000007629395	QSARToolbox	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
7.92999982833862	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.22999954223633	QSARToolbox	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
8.02	AttenGpKa training set	2	1	[NH3+]CC(O)C[NH3+]	NCC(O)C[NH3+]	mol3187	NCC(O)CN
9.62	AttenGpKa training set	1	0	NCC(O)C[NH3+]	NCC(O)CN	mol3187	NCC(O)CN
10.74	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
7.41	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
10.0	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
6.79	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
9.82	IUPAC digitized pKa	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
6.246	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
9.42	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.178	IUPAC digitized pKa	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
6.485	AttenGpKa training set	2	1	CC(C)([NH3+])C[NH3+]	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	mol3188	CC(C)(N)CN
9.71	AttenGpKa training set	1	0	CC(C)([NH3+])CN,CC(C)(N)C[NH3+]	CC(C)(N)CN	mol3188	CC(C)(N)CN
11.59	IUPAC digitized pKa	1	0	CCOC(=O)C(CC[NH+](CC)CC)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1	mol3189	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1
11.5900001525879	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](CC)CC)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1	mol3189	CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1
9.68	IUPAC digitized pKa	1	0	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.18	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
9.68000030517578	QSARToolbox	1	0	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CCN(CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.17999982833862	QSARToolbox	2	1	CC[NH+](CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CC[NH+](CC)CC[C@@H](C(=N)Nc1ccccc1)c1ccccc1,CCN(CC)CC[C@@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	mol3190	CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.86	IUPAC digitized pKa	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.65	IUPAC digitized pKa	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.34	IUPAC digitized pKa	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.18	IUPAC digitized pKa	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
8.06	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.755	OCHEM	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.8600001335144	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.65000009536743	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.34000015258789	QSARToolbox	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
7.82	AttenGpKa training set	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C[C@H](C)O	C[C@H](O)CN(C[C@H](C)O)C[C@H](C)O	mol3191	CC(O)CN(CC(C)O)CC(C)O
10.16	IUPAC digitized pKa	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
9.17	IUPAC digitized pKa	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
9.62	Datawarrior	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
9.99	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
10.2	OCHEM	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
9.6199999	OCHEM	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
9.665	OCHEM	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
10.075	AttenGpKa training set	1	0	CCC[NH+](C)C	CCCN(C)C	mol188	CCCN(C)C
10.47	IUPAC digitized pKa	1	0	CC(C)[NH+](C)C	CC(C)N(C)C	mol892	CC(C)N(C)C
10.3	Datawarrior	1	0	CC(C)[NH+](C)C	CC(C)N(C)C	mol892	CC(C)N(C)C
8.9	IUPAC digitized pKa	2	1	C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1,CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	mol3192	CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1
8.89999961853027	QSARToolbox	2	1	C[NH+](C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	CN(C)CC[C@@H](C(=O)CCC[NH+](C)C)c1ccccc1,CN(C)CCCC(=O)[C@H](CC[NH+](C)C)c1ccccc1	mol3192	CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1
10.0	IUPAC digitized pKa	1	0	CN(C)CCC[NH+](C)CCCN(C)C,CN(C)CCCN(C)CCC[NH+](C)C	CN(C)CCCN(C)CCCN(C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
9.0	IUPAC digitized pKa	2	1	CN(CCC[NH+](C)C)CCC[NH+](C)C,CN(C)CCC[NH+](C)CCC[NH+](C)C	CN(C)CCC[NH+](C)CCCN(C)C,CN(C)CCCN(C)CCC[NH+](C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
7.4	IUPAC digitized pKa	3	2	C[NH+](C)CCC[NH+](C)CCC[NH+](C)C	CN(CCC[NH+](C)C)CCC[NH+](C)C,CN(C)CCC[NH+](C)CCC[NH+](C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
6.4	Datawarrior	3	2	C[NH+](C)CCC[NH+](C)CCC[NH+](C)C	CN(CCC[NH+](C)C)CCC[NH+](C)C,CN(C)CCC[NH+](C)CCC[NH+](C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
9.7	OCHEM	1	0	CN(C)CCC[NH+](C)CCCN(C)C,CN(C)CCCN(C)CCC[NH+](C)C	CN(C)CCCN(C)CCCN(C)C	mol3193	CN(C)CCCN(C)CCCN(C)C
9.35	IUPAC digitized pKa	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.4	Datawarrior	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.3999996	OCHEM	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
10.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.39999961853027	QSARToolbox	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.35000038146973	QSARToolbox	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.43	AttenGpKa training set	1	0	C[NH+](C)CCC(c1ccccc1)c1ccccc1	CN(C)CCC(c1ccccc1)c1ccccc1	mol893	CN(C)CCC(c1ccccc1)c1ccccc1
9.87	IUPAC digitized pKa	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.07	OCHEM	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.86999988555908	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.18000030517578	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.96000003814697	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
10.12	IUPAC digitized pKa	1	0	CCOC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3194	CCOC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.18	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.96	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.23	Datawarrior	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.2299995	OCHEM	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.22999954223633	QSARToolbox	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
10.08	IUPAC digitized pKa	1	0	CC(C)C[NH+](C)C	CC(C)CN(C)C	mol2367	CC(C)CN(C)C
9.91	Datawarrior	1	0	CC(C)C[NH+](C)C	CC(C)CN(C)C	mol2367	CC(C)CN(C)C
9.9099998	OCHEM	1	0	CC(C)C[NH+](C)C	CC(C)CN(C)C	mol2367	CC(C)CN(C)C
10.69	IUPAC digitized pKa	1	0	C[NH+](C)C(C)(C)C	CN(C)C(C)(C)C	mol1890	CN(C)C(C)(C)C
10.52	Datawarrior	1	0	C[NH+](C)C(C)(C)C	CN(C)C(C)(C)C	mol1890	CN(C)C(C)(C)C
10.29	OCHEM	1	0	C[NH+](C)C(C)(C)C	CN(C)C(C)(C)C	mol1890	CN(C)C(C)(C)C
8.99	IUPAC digitized pKa	1	0	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.13	IUPAC digitized pKa	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
8.99	OCHEM	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
8.98999977111816	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
7.13000011444092	QSARToolbox	2	1	C[NH+](C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1	CN(C)CC[C@H](C(=[NH2+])Nc1ccccc1)c1ccccc1,C[NH+](C)CC[C@H](C(=N)Nc1ccccc1)c1ccccc1	mol3195	CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1
10.26	IUPAC digitized pKa	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.66	IUPAC digitized pKa	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.47	Datawarrior	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.65	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.53	OCHEM	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.455	OCHEM	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.6499996185303	QSARToolbox	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
10.289999961853	QSARToolbox	1	0	CCC[NH+](CCC)CCC	CCCN(CCC)CCC	mol897	CCCN(CCC)CCC
8.81	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.57	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.35	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.05	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.8100004	OCHEM	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.56999969482422	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.35000038146973	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
8.8100004196167	QSARToolbox	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol3196	CC(O)CNCCO
10.08	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)C(C)C	CC(C)N(CCO)C(C)C	mol2044	CC(C)N(CCO)C(C)C
10.91	IUPAC digitized pKa	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.59	Datawarrior	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.705	OCHEM	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
10.66	AttenGpKa training set	1	0	CC(C)C[NH2+]CC(C)C	CC(C)CNCC(C)C	mol2045	CC(C)CNCC(C)C
11.13	IUPAC digitized pKa	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
10.96	IUPAC digitized pKa	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.98	IUPAC digitized pKa	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.2	IUPAC digitized pKa	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.04	Datawarrior	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.07	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.045	OCHEM	1	0	CC(C)[NH2+]C(C)C	CC(C)NC(C)C	mol900	CC(C)NC(C)C
11.0	IUPAC digitized pKa	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
10.88	IUPAC digitized pKa	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
11.02	Datawarrior	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
10.91	OCHEM	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
10.895	OCHEM	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
10.955	AttenGpKa training set	1	0	CCC[NH2+]CCC	CCCNCCC	mol901	CCCNCCC
9.59	IUPAC digitized pKa	1	0	NCC(N)C[NH3+],NCC([NH3+])CN	NCC(N)CN	mol3200	NCC(N)CN
7.95	IUPAC digitized pKa	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.72	IUPAC digitized pKa	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
9.59	Datawarrior	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.5900002	OCHEM	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.99	OCHEM	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
9.3	OCHEM	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.59000015258789	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
9.63000011444092	QSARToolbox	1	0	NCC(N)C[NH3+],NCC([NH3+])CN	NCC(N)CN	mol3200	NCC(N)CN
7.94999980926514	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
8.80000019073486	QSARToolbox	2	1	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	NCC(N)C[NH3+],NCC([NH3+])CN	mol3200	NCC(N)CN
3.72000002861023	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.99000000953674	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
3.71000003814697	QSARToolbox	3	2	[NH3+]CC([NH3+])C[NH3+]	NCC([NH3+])C[NH3+],NC(C[NH3+])C[NH3+]	mol3200	NCC(N)CN
10.8	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[Si](C)(C)C	CC(C)NC[Si](C)(C)C	mol2046	CC(C)NC[Si](C)(C)C
11.08	AttenGpKa training set	1	0	CC(C)[NH2+]C[Si](C)(C)C	CC(C)NC[Si](C)(C)C	mol2046	CC(C)NC[Si](C)(C)C
9.29	IUPAC digitized pKa	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.35	Datawarrior	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.3500004	OCHEM	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.28999996185303	QSARToolbox	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.42000007629395	QSARToolbox	1	0	C=CC[NH2+]CC=C	C=CCNCC=C	mol902	C=CCNCC=C
9.49	IUPAC digitized pKa	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.53	IUPAC digitized pKa	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.74	Datawarrior	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.7	Organic Oxygen Acids and Nitrogen Bases	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.69	OCHEM	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.7399998	OCHEM	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.51	OCHEM	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.48999977111816	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.52999973297119	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.97000026702881	QSARToolbox	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.505	AttenGpKa training set	1	0	C=CC[NH3+]	C=CCN	mol2369	C=CCN
9.47	IUPAC digitized pKa	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
9.3	Datawarrior	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
9.3000002	OCHEM	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
9.47000026702881	QSARToolbox	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
9.4	AttenGpKa training set	1	0	[NH3+]CC=C(Cl)Cl	NCC=C(Cl)Cl	mol2370	NCC=C(Cl)Cl
8.31	IUPAC digitized pKa	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
8.3100004	OCHEM	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
8.3100004196167	QSARToolbox	1	0	C=CC[NH+](CC=C)CC=C	C=CCN(CC=C)CC=C	mol2371	C=CCN(CC=C)CC=C
8.64	IUPAC digitized pKa	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
8.72	Datawarrior	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
8.7200003	OCHEM	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
8.78	AttenGpKa training set	1	0	C=CC[NH+](C)C	C=CCN(C)C	mol2372	C=CCN(C)C
8.15	IUPAC digitized pKa	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
8.19	Datawarrior	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
8.1899996	OCHEM	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
7.86999988555908	QSARToolbox	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
8.26000022888184	QSARToolbox	1	0	C#CC[NH3+]	C#CCN	mol905	C#CCN
6.97	IUPAC digitized pKa	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.45	IUPAC digitized pKa	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.05	Datawarrior	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.0500002	OCHEM	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.21000003814697	QSARToolbox	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
7.26999998092651	QSARToolbox	1	0	C#CC[NH+](C)C	C#CCN(C)C	mol3202	C#CCN(C)C
3.09	IUPAC digitized pKa	1	0	C#CC[NH+](CC#C)CC#C	C#CCN(CC#C)CC#C	mol3203	C#CCN(CC#C)CC#C
3.04	Datawarrior	1	0	C#CC[NH+](CC#C)CC#C	C#CCN(CC#C)CC#C	mol3203	C#CCN(CC#C)CC#C
6.1	IUPAC digitized pKa	1	0	C#CC[NH2+]CC#C	C#CCNCC#C	mol3204	C#CCNCC#C
6.08	Datawarrior	1	0	C#CC[NH2+]CC#C	C#CCNCC#C	mol3204	C#CCNCC#C
6.0799999	OCHEM	1	0	C#CC[NH2+]CC#C	C#CCNCC#C	mol3204	C#CCNCC#C
0.1	IUPAC digitized pKa	1	0	CC[C@@H](C)NC(C)=[OH+]	CC[C@@H](C)NC(C)=O	mol3206	CCC(C)NC(C)=O
9.62	IUPAC digitized pKa	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.66	Datawarrior	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.6	OCHEM	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.6599998	OCHEM	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.61999988555908	QSARToolbox	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
9.61	AttenGpKa training set	1	0	CC(=O)CCCC[NH+](C)C	CC(=O)CCCCN(C)C	mol229	CC(=O)CCCCN(C)C
10.777	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.106	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.72	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.77	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.66	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
11.59	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
11.568	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
11.177	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.812	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.471	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.15	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
9.85	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.998	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.653	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.351	IUPAC digitized pKa	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.7	Datawarrior	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.78	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.64	OCHEM	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.7485	OCHEM	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.615	AttenGpKa training set	1	0	CCCC[NH3+]	CCCCN	mol179	CCCCN
10.3	IUPAC digitized pKa	1	0	CCN(CC)CCCC[NH3+],CC[NH+](CC)CCCCN	CCN(CC)CCCCN	mol3208	CCN(CC)CCCCN
9.2	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCC[NH3+]	CCN(CC)CCCC[NH3+],CC[NH+](CC)CCCCN	mol3208	CCN(CC)CCCCN
10.35	IUPAC digitized pKa	1	0	[NH3+]CCCCO	NCCCCO	mol1824	NCCCCO
10.38	IUPAC digitized pKa	1	0	[NH3+]CCCCO	NCCCCO	mol1824	NCCCCO
9.52	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.55	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
10.353	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.999	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.672	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.365	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.077	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
8.808	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
8.555	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.53	Datawarrior	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.5299997	OCHEM	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
9.535	OCHEM	1	0	CC[C@H]([NH3+])CO	CC[C@H](N)CO	mol3210	CCC(N)CO
8.8	IUPAC digitized pKa	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
8.8000002	OCHEM	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
5.19999980926514	QSARToolbox	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
8.82	AttenGpKa training set	1	0	CCC([NH3+])(CO)CO	CCC(N)(CO)CO	mol2374	CCC(N)(CO)CO
9.12	IUPAC digitized pKa	1	0	CC(=[NH+]O)C(C)(C)N,CC(=NO)C(C)(C)[NH3+]	CC(=NO)C(C)(C)N,CC(=N[O-])C(C)(C)[NH3+]	mol3211	CC(=NO)C(C)(C)N
9.09	IUPAC digitized pKa	1	0	CC(=[NH+]O)C(C)(C)N,CC(=NO)C(C)(C)[NH3+]	CC(=NO)C(C)(C)N,CC(=N[O-])C(C)(C)[NH3+]	mol3211	CC(=NO)C(C)(C)N
9.11999988555908	QSARToolbox	1	0	CC(=[NH+]O)C(C)(C)N,CC(=NO)C(C)(C)[NH3+]	CC(=NO)C(C)(C)N,CC(=N[O-])C(C)(C)[NH3+]	mol3211	CC(=NO)C(C)(C)N
10.71	IUPAC digitized pKa	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
10.93	Datawarrior	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
10.64	OCHEM	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
10.6	OCHEM	1	0	CC(C)CC[NH3+]	CC(C)CCN	mol908	CC(C)CCN
10.92	IUPAC digitized pKa	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
10.85	IUPAC digitized pKa	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
10.2	IUPAC digitized pKa	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
10.89	Datawarrior	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
10.72	OCHEM	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
10.785	OCHEM	1	0	CCC(C)(C)[NH3+]	CCC(C)(C)N	mol910	CCC(C)(C)N
9.93	IUPAC digitized pKa	1	0	[NH3+]CCCC(Cl)(Cl)Cl	NCCCC(Cl)(Cl)Cl	mol2375	NCCCC(Cl)(Cl)Cl
9.93000030517578	QSARToolbox	1	0	[NH3+]CCCC(Cl)(Cl)Cl	NCCCC(Cl)(Cl)Cl	mol2375	NCCCC(Cl)(Cl)Cl
9.81	AttenGpKa training set	1	0	[NH3+]CCCC(Cl)(Cl)Cl	NCCCC(Cl)(Cl)Cl	mol2375	NCCCC(Cl)(Cl)Cl
6.95	IUPAC digitized pKa	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
6.61	IUPAC digitized pKa	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
6.63	Datawarrior	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
6.6300001	OCHEM	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
6.78	OCHEM	1	0	CCCC[NH+](CCCl)CCCl	CCCCN(CCCl)CCCl	mol911	CCCCN(CCCl)CCCl
11.39	IUPAC digitized pKa	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.25	IUPAC digitized pKa	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.29	Datawarrior	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.32	OCHEM	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
13.6000003814697	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3000001907349	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.1999998092651	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3900003433228	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
11.3100004196167	QSARToolbox	1	0	CCCC[NH2+]CCCC	CCCCNCCCC	mol913	CCCCNCCCC
-0.44	IUPAC digitized pKa	1	0	CC(C)(C)CCC(N)=[OH+]	CC(C)(C)CCC(N)=O	mol3215	CC(C)(C)CCC(N)=O
10.08	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCC#N	CCN(CC)CCCCC#N	mol914	CCN(CC)CCCCC#N
11.15	IUPAC digitized pKa	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.71	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.8	IUPAC digitized pKa	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.35	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.5	IUPAC digitized pKa	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.04	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.26	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
8.83	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.82	IUPAC digitized pKa	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.61	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.19	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
8.78	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.804	IUPAC digitized pKa	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.634	IUPAC digitized pKa	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.63	Datawarrior	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.36	Datawarrior	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
9.9949999	OCHEM	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
9.65	OCHEM	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.65	AttenGpKa training set	1	0	NCCCC[NH3+]	NCCCCN	mol3216	NCCCCN
9.2	AttenGpKa training set	2	1	[NH3+]CCCC[NH3+]	NCCCC[NH3+]	mol3216	NCCCCN
10.69	IUPAC digitized pKa	1	0	C[C@@H](N)[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)N	mol3217	CC(N)C(C)N
7.6	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
10.0	IUPAC digitized pKa	1	0	C[C@@H](N)[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)N	mol3217	CC(N)C(C)N
6.91	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
10.63	IUPAC digitized pKa	1	0	C[C@@H](N)[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)N	mol3217	CC(N)C(C)N
7.55	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
9.97	IUPAC digitized pKa	1	0	C[C@@H](N)[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)N	mol3217	CC(N)C(C)N
6.92	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
9.8800001	OCHEM	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
10.0	OCHEM	2	1	C[C@@H]([NH3+])[C@@H](C)[NH3+]	C[C@@H](N)[C@@H](C)[NH3+]	mol3217	CC(N)C(C)N
10.19	IUPAC digitized pKa	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
10.03	Datawarrior	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
10.2	OCHEM	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
10.335	AttenGpKa training set	1	0	CCCC[NH+](C)C	CCCCN(C)C	mol198	CCCCN(C)C
10.57	IUPAC digitized pKa	1	0	CC[C@H](C)[NH+](C)C	CC[C@H](C)N(C)C	mol3220	CCC(C)N(C)C
10.4	Datawarrior	1	0	CC[C@H](C)[NH+](C)C	CC[C@H](C)N(C)C	mol3220	CCC(C)N(C)C
9.43	IUPAC digitized pKa	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(c1ccccc1)c1ccccc1)N(C)C	mol3221	CC(CC(c1ccccc1)c1ccccc1)N(C)C
9.43000030517578	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(c1ccccc1)c1ccccc1)N(C)C	mol3221	CC(CC(c1ccccc1)c1ccccc1)N(C)C
8.94	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
10.12	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.62	Datawarrior	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.25	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.6199999	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.53	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.3	Baltruschat ChEMBL	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol3222	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
9.23	IUPAC digitized pKa	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
5.9	IUPAC digitized pKa	2	1	C[C@@H](CC[NH+](C)C)[NH2+]N,C[C@@H](CC[NH+](C)C)N[NH3+],C[C@@H](CCN(C)C)[NH2+][NH3+]	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	mol3223	CC(CCN(C)C)NN
9.2299995	OCHEM	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
9.22999954223633	QSARToolbox	1	0	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	C[C@@H](CCN(C)C)NN	mol3223	CC(CCN(C)C)NN
5.90000009536743	QSARToolbox	2	1	C[C@@H](CC[NH+](C)C)[NH2+]N,C[C@@H](CC[NH+](C)C)N[NH3+],C[C@@H](CCN(C)C)[NH2+][NH3+]	C[C@@H](CC[NH+](C)C)NN,C[C@@H](CCN(C)C)[NH2+]N,C[C@@H](CCN(C)C)N[NH3+]	mol3223	CC(CCN(C)C)NN
10.94	IUPAC digitized pKa	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
10.92	IUPAC digitized pKa	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
10.9	Datawarrior	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
10.93	OCHEM	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
10.905	AttenGpKa training set	1	0	CC(C)CC[NH2+]CCC(C)C	CC(C)CCNCCC(C)C	mol917	CC(C)CCNCCC(C)C
8.85	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@H](C)C=C(c1cccs1)c1cccs1	mol3225	CCN(CC)C(C)C=C(c1cccs1)c1cccs1
8.9	Datawarrior	1	0	CC[NH+](CC)[C@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@H](C)C=C(c1cccs1)c1cccs1	mol3225	CCN(CC)C(C)C=C(c1cccs1)c1cccs1
8.8999996	OCHEM	1	0	CC[NH+](CC)[C@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@H](C)C=C(c1cccs1)c1cccs1	mol3225	CCN(CC)C(C)C=C(c1cccs1)c1cccs1
8.89999961853027	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@H](C)C=C(c1cccs1)c1cccs1	mol3225	CCN(CC)C(C)C=C(c1cccs1)c1cccs1
9.21	IUPAC digitized pKa	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.26	Datawarrior	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.2600002	OCHEM	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
9.21000003814697	QSARToolbox	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol3226	CC(C=C(c1ccccc1)c1ccccc1)N(C)C
8.9	IUPAC digitized pKa	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol3227	CC(C=C(c1cccs1)c1cccs1)N(C)C
8.95	Datawarrior	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol3227	CC(C=C(c1cccs1)c1cccs1)N(C)C
8.9499998	OCHEM	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol3227	CC(C=C(c1cccs1)c1cccs1)N(C)C
8.94999980926514	QSARToolbox	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol3227	CC(C=C(c1cccs1)c1cccs1)N(C)C
10.12	IUPAC digitized pKa	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
9.85	Datawarrior	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
9.8500004	OCHEM	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
9.97	AttenGpKa training set	1	0	[NH3+]CCC=C(Cl)Cl	NCCC=C(Cl)Cl	mol920	NCCC=C(Cl)Cl
8.25	IUPAC digitized pKa	1	0	C#CCC[NH+](C)C	C#CCCN(C)C	mol3228	C#CCCN(C)C
8.33	Datawarrior	1	0	C#CCC[NH+](C)C	C#CCCN(C)C	mol3228	C#CCCN(C)C
8.3299999	OCHEM	1	0	C#CCC[NH+](C)C	C#CCCN(C)C	mol3228	C#CCCN(C)C
11.9	IUPAC digitized pKa	1	0	CCN=CC=CC=C[NH2+]CC,CCNC=CC=CC=[NH+]CC	CCN=CC=CC=CNCC	mol3229	CCN=CC=CC=CNCC
11.8999996185303	QSARToolbox	1	0	CCN=CC=CC=C[NH2+]CC,CCNC=CC=CC=[NH+]CC	CCN=CC=CC=CNCC	mol3229	CCN=CC=CC=CNCC
10.71	IUPAC digitized pKa	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.64	IUPAC digitized pKa	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.57	IUPAC digitized pKa	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.79	IUPAC digitized pKa	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.65	Datawarrior	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.63	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.655	OCHEM	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.635	OCHEM	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.715	AttenGpKa training set	1	0	CCCCC[NH3+]	CCCCCN	mol921	CCCCCN
10.59	IUPAC digitized pKa	1	0	CCC([NH3+])CC	CCC(N)CC	mol2379	CCC(N)CC
10.42	IUPAC digitized pKa	1	0	CCC([NH3+])CC	CCC(N)CC	mol2379	CCC(N)CC
9.62	IUPAC digitized pKa	1	0	[NH3+]CCCCCBr	NCCCCCBr	mol922	NCCCCCBr
9.61999988555908	QSARToolbox	1	0	[NH3+]CCCCCBr	NCCCCCBr	mol922	NCCCCCBr
9.6	AttenGpKa training set	1	0	[NH3+]CCCCCBr	NCCCCCBr	mol922	NCCCCCBr
10.1	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC[C@H](C)N,CCN(CC)CCC[C@H](C)[NH3+]	CCN(CC)CCC[C@H](C)N	mol3230	CCN(CC)CCCC(C)N
9.55	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH3+]	CC[NH+](CC)CCC[C@H](C)N,CCN(CC)CCC[C@H](C)[NH3+]	mol3230	CCN(CC)CCCC(C)N
10.4	IUPAC digitized pKa	1	0	CC(C)C([NH3+])C(C)C	CC(C)C(N)C(C)C	mol2380	CC(C)C(N)C(C)C
10.23	IUPAC digitized pKa	1	0	CC(C)C([NH3+])C(C)C	CC(C)C(N)C(C)C	mol2380	CC(C)C(N)C(C)C
10.74	IUPAC digitized pKa	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
10.59	IUPAC digitized pKa	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
10.97	IUPAC digitized pKa	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
10.87	Datawarrior	1	0	CCC([NH3+])(CC)CC	CCC(N)(CC)CC	mol2381	CCC(N)(CC)CC
10.46	IUPAC digitized pKa	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
10.61	IUPAC digitized pKa	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
10.52	Datawarrior	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
10.4	AttenGpKa training set	1	0	[NH3+]CCCCCO	NCCCCCO	mol924	NCCCCCO
11.01	IUPAC digitized pKa	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
10.78	IUPAC digitized pKa	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
10.63	IUPAC digitized pKa	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
10.91	Datawarrior	1	0	CCC(C)([NH3+])CC	CCC(C)(N)CC	mol925	CCC(C)(N)CC
10.12	IUPAC digitized pKa	1	0	[NH3+]CCCCC(Cl)(Cl)Cl	NCCCCC(Cl)(Cl)Cl	mol926	NCCCCC(Cl)(Cl)Cl
10.84	IUPAC digitized pKa	1	0	CC(C)(C)CC(C)(C)[NH3+]	CC(C)(C)CC(C)(C)N	mol2382	CC(C)(C)CC(C)(C)N
10.73	IUPAC digitized pKa	1	0	CC(C)(C)CC(C)(C)[NH3+]	CC(C)(C)CC(C)(C)N	mol2382	CC(C)(C)CC(C)(C)N
10.785	OCHEM	1	0	CC(C)(C)CC(C)(C)[NH3+]	CC(C)(C)CC(C)(C)N	mol2382	CC(C)(C)CC(C)(C)N
11.16	IUPAC digitized pKa	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
11.18	Datawarrior	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
11.1800003051758	QSARToolbox	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
11.1599998474121	QSARToolbox	1	0	CCCCC[NH2+]CCCCC	CCCCCNCCCCC	mol927	CCCCCNCCCCC
7.07	IUPAC digitized pKa	1	0	CCCCNCC(F)(F)C(F)(F)C(F)(F)C[NH2+]CCCC	CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC	mol3231	CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC
5.69	IUPAC digitized pKa	2	1	CCCC[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]CCCC	CCCCNCC(F)(F)C(F)(F)C(F)(F)C[NH2+]CCCC	mol3231	CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC
6.89	IUPAC digitized pKa	1	0	CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)(C)C	CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C	mol3232	CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C
5.92	IUPAC digitized pKa	2	1	CC(C)(C)[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)(C)C	CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)(C)C	mol3232	CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C
10.46	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCCC#N	CCN(CC)CCCCCC#N	mol930	CCN(CC)CCCCCC#N
10.25	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.13	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.96	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.02	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.916	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.05	IUPAC digitized pKa	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.93	IUPAC digitized pKa	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.85	Datawarrior	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
9.73	Datawarrior	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.92	OCHEM	1	0	NCCCCC[NH3+]	NCCCCCN	mol3234	NCCCCCN
10.29	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.95	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.43	OCHEM	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
9.58	AttenGpKa training set	2	1	[NH3+]CCCCC[NH3+]	NCCCCC[NH3+]	mol3234	NCCCCCN
10.06	IUPAC digitized pKa	1	0	CC(C)C(C(C)C)[NH+](C)C	CC(C)C(C(C)C)N(C)C	mol931	CC(C)C(C(C)C)N(C)C
9.96	IUPAC digitized pKa	1	0	CC(C)C(C(C)C)[NH+](C)C	CC(C)C(C(C)C)N(C)C	mol931	CC(C)C(C(C)C)N(C)C
10.01	OCHEM	1	0	CC(C)C(C(C)C)[NH+](C)C	CC(C)C(C(C)C)N(C)C	mol931	CC(C)C(C(C)C)N(C)C
7.01	IUPAC digitized pKa	1	0	CC(C)NCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)C	CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C	mol3235	CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C
5.72	IUPAC digitized pKa	2	1	CC(C)[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)C	CC(C)NCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C(C)C	mol3235	CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C
6.82	IUPAC digitized pKa	2	1	C[NH2+]CC(F)(F)C(F)(F)C(F)(F)C[NH2+]C	CNCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C	mol3236	CNCC(F)(F)C(F)(F)C(F)(F)CNC
5.7	IUPAC digitized pKa	1	0	CNCC(F)(F)C(F)(F)C(F)(F)C[NH2+]C	CNCC(F)(F)C(F)(F)C(F)(F)CNC	mol3236	CNCC(F)(F)C(F)(F)C(F)(F)CNC
7.2	IUPAC digitized pKa	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.22	Datawarrior	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.2199998	OCHEM	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.21999979019165	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
7.19999980926514	QSARToolbox	1	0	CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1,CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1	mol3237	CC(=CC(C)=Nc1ccccc1)Nc1ccccc1
8.8	IUPAC digitized pKa	1	0	C#CCCC[NH+](C)C	C#CCCCN(C)C	mol3238	C#CCCCN(C)C
8.88	Datawarrior	1	0	C#CCCC[NH+](C)C	C#CCCCN(C)C	mol3238	C#CCCCN(C)C
8.8800001	OCHEM	1	0	C#CCCC[NH+](C)C	C#CCCCN(C)C	mol3238	C#CCCCN(C)C
10.56	IUPAC digitized pKa	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
11.62	IUPAC digitized pKa	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.68	Datawarrior	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.64	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.7	OCHEM	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.6	OCHEM	1	0	CCCCCC[NH3+]	CCCCCCN	mol932	CCCCCCN
10.6	IUPAC digitized pKa	1	0	[NH3+]CCCCCCBr	NCCCCCCBr	mol933	NCCCCCCBr
10.48	AttenGpKa training set	1	0	[NH3+]CCCCCCBr	NCCCCCCBr	mol933	NCCCCCCBr
10.6	IUPAC digitized pKa	1	0	[NH3+]CCCCCCO	NCCCCCCO	mol2383	NCCCCCCO
10.62	Datawarrior	1	0	[NH3+]CCCCCCO	NCCCCCCO	mol2383	NCCCCCCO
10.48	AttenGpKa training set	1	0	[NH3+]CCCCCCO	NCCCCCCO	mol2383	NCCCCCCO
9.14	IUPAC digitized pKa	1	0	CC(=[NH+]O)C(C)(C)CCCN,CC(=NO)C(C)(C)CCC[NH3+]	CC(=N[O-])C(C)(C)CCC[NH3+],CC(=NO)C(C)(C)CCCN	mol3240	CC(=NO)C(C)(C)CCCN
9.14000034332275	QSARToolbox	1	0	CC(=[NH+]O)C(C)(C)CCCN,CC(=NO)C(C)(C)CCC[NH3+]	CC(=N[O-])C(C)(C)CCC[NH3+],CC(=NO)C(C)(C)CCCN	mol3240	CC(=NO)C(C)(C)CCCN
11.28	IUPAC digitized pKa	1	0	CCCCNCCCCCC[NH2+]CCCC	CCCCNCCCCCCNCCCC	mol3241	CCCCNCCCCCCNCCCC
11.09	IUPAC digitized pKa	1	0	CCCCNCCCCCC[NH2+]CCCC	CCCCNCCCCCCNCCCC	mol3241	CCCCNCCCCCCNCCCC
11.0	OCHEM	1	0	CCCCNCCCCCC[NH2+]CCCC	CCCCNCCCCCCNCCCC	mol3241	CCCCNCCCCCCNCCCC
11.02	IUPAC digitized pKa	1	0	CC(C)(C)NCCCCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCCCCNC(C)(C)C	mol3242	CC(C)(C)NCCCCCCNC(C)(C)C
11.0	IUPAC digitized pKa	1	0	CC(C)(C)NCCCCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCCCCNC(C)(C)C	mol3242	CC(C)(C)NCCCCCCNC(C)(C)C
11.01	Datawarrior	1	0	CC(C)(C)NCCCCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCCCCNC(C)(C)C	mol3242	CC(C)(C)NCCCCCCNC(C)(C)C
10.7	OCHEM	1	0	CC(C)(C)NCCCCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCCCCNC(C)(C)C	mol3242	CC(C)(C)NCCCCCCNC(C)(C)C
11.21	IUPAC digitized pKa	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
10.94	IUPAC digitized pKa	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
11.075	OCHEM	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
11.0	OCHEM	1	0	CC(C)NCCCCCC[NH2+]C(C)C	CC(C)NCCCCCCNC(C)C	mol3244	CC(C)NCCCCCCNC(C)C
11.857	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.762	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
11.468	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.375	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
11.105	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.014	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.93	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.83	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.763	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.674	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.441	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.354	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.137	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.052	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.85	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
8.767	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
11.024	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.242	IUPAC digitized pKa	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.97	Datawarrior	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.16	Datawarrior	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
11.02	Organic Oxygen Acids and Nitrogen Bases	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.565	OCHEM	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.634	OCHEM	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.1	OCHEM	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.85000038146973	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
10.3299999237061	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
8.77000045776367	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.88000011444092	QSARToolbox	1	0	NCCCCCC[NH3+]	NCCCCCCN	mol3245	NCCCCCCN
9.16	IUPAC digitized pKa	1	0	C#CCCCC[NH+](C)C	C#CCCCCN(C)C	mol3247	C#CCCCCN(C)C
9.24	Datawarrior	1	0	C#CCCCC[NH+](C)C	C#CCCCCN(C)C	mol3247	C#CCCCCN(C)C
9.2399998	OCHEM	1	0	C#CCCCC[NH+](C)C	C#CCCCCN(C)C	mol3247	C#CCCCCN(C)C
10.8	IUPAC digitized pKa	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.67	IUPAC digitized pKa	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.48	IUPAC digitized pKa	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
11.15	Datawarrior	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.58	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.975	OCHEM	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.735	OCHEM	1	0	CCCCC[C@H](C)[NH3+]	CCCCC[C@H](C)N	mol3248	CCCCCC(C)N
10.92	IUPAC digitized pKa	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.71	IUPAC digitized pKa	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.56	IUPAC digitized pKa	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.83	Datawarrior	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.635	OCHEM	1	0	CCCCCC(C)(C)[NH3+]	CCCCCC(C)(C)N	mol938	CCCCCC(C)(C)N
10.28	IUPAC digitized pKa	1	0	CC(C)CCC[C@@H](C)[NH3+]	CC(C)CCC[C@@H](C)N	mol3249	CC(C)CCCC(C)N
10.99	IUPAC digitized pKa	1	0	CCCCC[C@H](C)[NH2+]C	CCCCC[C@H](C)NC	mol3251	CCCCCC(C)NC
10.82	IUPAC digitized pKa	1	0	CCCCC[C@H](C)[NH2+]C	CCCCC[C@H](C)NC	mol3251	CCCCCC(C)NC
10.905	OCHEM	1	0	CCCCC[C@H](C)[NH2+]C	CCCCC[C@H](C)NC	mol3251	CCCCCC(C)NC
10.7	IUPAC digitized pKa	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.57	IUPAC digitized pKa	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.76	Datawarrior	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.65	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.61	OCHEM	1	0	CCCCCCCC[NH3+]	CCCCCCCCN	mol942	CCCCCCCCN
10.49	IUPAC digitized pKa	1	0	CCCCCC[C@H](C)[NH3+]	CCCCCC[C@H](C)N	mol3252	CCCCCCC(C)N
9.12	IUPAC digitized pKa	1	0	CC(=NO)C(C)(C)CCCCC[NH3+],CC(=[NH+]O)C(C)(C)CCCCCN	CC(=N[O-])C(C)(C)CCCCC[NH3+],CC(=NO)C(C)(C)CCCCCN	mol3253	CC(=NO)C(C)(C)CCCCCN
9.11999988555908	QSARToolbox	1	0	CC(=NO)C(C)(C)CCCCC[NH3+],CC(=[NH+]O)C(C)(C)CCCCCN	CC(=N[O-])C(C)(C)CCCCC[NH3+],CC(=NO)C(C)(C)CCCCCN	mol3253	CC(=NO)C(C)(C)CCCCCN
9.85	IUPAC digitized pKa	1	0	CCCCC[C@H](O)C(C)(C)[NH3+]	CCCCC[C@H](O)C(C)(C)N	mol3254	CCCCCC(O)C(C)(C)N
9.85000038146973	QSARToolbox	1	0	CCCCC[C@H](O)C(C)(C)[NH3+]	CCCCC[C@H](O)C(C)(C)N	mol3254	CCCCCC(O)C(C)(C)N
11.0	IUPAC digitized pKa	2	1	[NH3+]CCCCCCCC[NH3+]	NCCCCCCCC[NH3+]	mol3256	NCCCCCCCCN
10.1	IUPAC digitized pKa	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
10.7	OCHEM	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
10.4	OCHEM	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
11.0	AttenGpKa training set	1	0	NCCCCCCCC[NH3+]	NCCCCCCCCN	mol3256	NCCCCCCCCN
8.34	IUPAC digitized pKa	1	0	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=N[O-],CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=N[O-],CC(=NO)C(C)(C)[C@H](N)[C@H]([NH3+])C(C)(C)C(C)=N[O-],CC(=N[O-])C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
5.58	IUPAC digitized pKa	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
8.04	OCHEM	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
8.34000015258789	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
5.57999992370606	QSARToolbox	2	1	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=NO)C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=[NH+]O)C(C)(C)[C@H](N)[C@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O	CC(=NO)C(C)(C)[C@H]([NH3+])[C@H](N)C(C)(C)C(C)=NO,CC(=N[O-])C(C)(C)[C@@H]([NH3+])[C@@H](N)C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@@H](N)[C@@H]([NH3+])C(C)(C)C(C)=[NH+]O,CC(=N[O-])C(C)(C)[C@H]([NH3+])[C@H]([NH3+])C(C)(C)C(C)=NO,CC(=NO)C(C)(C)[C@@H](N)[C@@H](N)C(C)(C)C(C)=[NH+]O	mol3257	CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO
9.7	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3275	N[C@@H]1CCC[C@@H]1O
9.28	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCC[C@H]1O	N[C@@H]1CCC[C@H]1O	mol3276	N[C@@H]1CCC[C@H]1O
9.2	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.4899998	OCHEM	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.28	OCHEM	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.19999980926514	QSARToolbox	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
9.27999973297119	QSARToolbox	1	0	[NH3+][C@@H]1CCC[C@@H]1O	N[C@@H]1CCC[C@@H]1O	mol3277	NC1CCCC1O
10.06	IUPAC digitized pKa	1	0	C[NH2+][C@H]1CCC[C@@H]1O	CN[C@H]1CCC[C@@H]1O	mol3278	CNC1CCCC1O
8.95	IUPAC digitized pKa	1	0	[NH2+]=C1CCCC1	N=C1CCCC1	mol952	N=C1CCCC1
8.9499998	OCHEM	1	0	[NH2+]=C1CCCC1	N=C1CCCC1	mol952	N=C1CCCC1
10.66	IUPAC digitized pKa	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
11.02	IUPAC digitized pKa	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.83	IUPAC digitized pKa	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.68	IUPAC digitized pKa	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.63	IUPAC digitized pKa	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.67	Datawarrior	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
10.64	OCHEM	1	0	[NH3+]C1CCCCC1	NC1CCCCC1	mol953	NC1CCCCC1
9.49	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCCC[C@H]1Cl	N[C@@H]1CCCC[C@H]1Cl	mol3279	NC1CCCCC1Cl
9.48999977111816	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1Cl	N[C@@H]1CCCC[C@H]1Cl	mol3279	NC1CCCCC1Cl
9.72	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCCC[C@@H]1O	N[C@@H]1CCCC[C@@H]1O	mol3280	N[C@@H]1CCCC[C@@H]1O
9.63	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol955	N[C@@H]1CCCC[C@H]1O
9.53	OCHEM	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol955	N[C@@H]1CCCC[C@H]1O
9.63000011444092	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol955	N[C@@H]1CCCC[C@H]1O
9.53	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
9.5349998	OCHEM	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
9.72000026702881	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
9.52999973297119	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1O	N[C@@H]1CCCC[C@H]1O	mol3281	NC1CCCCC1O
9.38	IUPAC digitized pKa	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.44	IUPAC digitized pKa	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.5	OCHEM	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.41	OCHEM	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.38000011444092	QSARToolbox	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.4399995803833	QSARToolbox	1	0	C[C@H]1CC[C@@H](O)[C@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@H](N)C1	mol3282	CC1CCC(O)C(N)C1
9.39	IUPAC digitized pKa	1	0	C[C@H]1CCC[C@H](O)[C@H]1[NH3+]	C[C@H]1CCC[C@H](O)[C@H]1N	mol3283	CC1CCCC(O)C1N
9.39000034332275	QSARToolbox	1	0	C[C@H]1CCC[C@H](O)[C@H]1[NH3+]	C[C@H]1CCC[C@H](O)[C@H]1N	mol3283	CC1CCCC(O)C1N
10.59	IUPAC digitized pKa	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.49	IUPAC digitized pKa	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.52	Datawarrior	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.54	OCHEM	1	0	[NH3+]CC1CCCCC1	NCC1CCCCC1	mol2053	NCC1CCCCC1
10.6	IUPAC digitized pKa	1	0	C[C@H]1CCCC[C@H]1[NH3+]	C[C@H]1CCCC[C@H]1N	mol3286	C[C@H]1CCCC[C@H]1N
10.49	IUPAC digitized pKa	1	0	C[C@H]1CCCC[C@H]1[NH3+]	C[C@H]1CCCC[C@H]1N	mol3286	C[C@H]1CCCC[C@H]1N
10.6000003814697	QSARToolbox	1	0	C[C@H]1CCCC[C@H]1[NH3+]	C[C@H]1CCCC[C@H]1N	mol3286	C[C@H]1CCCC[C@H]1N
10.62	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[C@H]1[NH3+]	C[C@@H]1CCCC[C@H]1N	mol3287	C[C@@H]1CCCC[C@H]1N
10.51	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[C@H]1[NH3+]	C[C@@H]1CCCC[C@H]1N	mol3287	C[C@@H]1CCCC[C@H]1N
10.6199998855591	QSARToolbox	1	0	C[C@@H]1CCCC[C@H]1[NH3+]	C[C@@H]1CCCC[C@H]1N	mol3287	C[C@@H]1CCCC[C@H]1N
10.14	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CC1CCCCC1	C[C@H](N)CC1CCCCC1	mol3291	CC(N)CC1CCCCC1
11.34	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
11.23	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
11.3400001525879	QSARToolbox	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
11.2299995422363	QSARToolbox	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
11.285	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C1CCCCC1	CC(C)(C)NC1CCCCC1	mol3292	CC(C)(C)NC1CCCCC1
10.24	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
6.71	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.94	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
6.47	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.6	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
6.2	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.38	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
5.96	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.71999979019165	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
5.96000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.38000011444092	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.71000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.35	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.82	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.95	IUPAC digitized pKa	1	0	c1ccc(CC(Cc2ccccc2)[NH2+]CC2CCCCC2)cc1	c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1	mol3296	c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1
10.32	IUPAC digitized pKa	1	0	C[NH+](C)[C@H]1CCCC[C@H]1O	CN(C)[C@H]1CCCC[C@H]1O	mol3297	CN(C)C1CCCCC1O
10.42	OCHEM	1	0	C[NH+](C)[C@H]1CCCC[C@H]1O	CN(C)[C@H]1CCCC[C@H]1O	mol3297	CN(C)C1CCCCC1O
10.23	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)[C@H]1CC[C@H](O)CC1	CC(C)NC[C@H](O)[C@H]1CC[C@H](O)CC1	mol3298	CC(C)NCC(O)C1CCC(O)CC1
10.96	IUPAC digitized pKa	1	0	C[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(C)CNC1CCCCC1	mol965	C[Si](C)(C)CNC1CCCCC1
11.23	AttenGpKa training set	1	0	C[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(C)CNC1CCCCC1	mol965	C[Si](C)(C)CNC1CCCCC1
9.15	IUPAC digitized pKa	1	0	[NH2+]=C1CCCCC1	N=C1CCCCC1	mol966	N=C1CCCCC1
9.1499996	OCHEM	1	0	[NH2+]=C1CCCCC1	N=C1CCCCC1	mol966	N=C1CCCCC1
9.43	IUPAC digitized pKa	1	0	C[NH+]=C1CCCCC1	CN=C1CCCCC1	mol967	CN=C1CCCCC1
9.4300003	OCHEM	1	0	C[NH+]=C1CCCCC1	CN=C1CCCCC1	mol967	CN=C1CCCCC1
9.89	IUPAC digitized pKa	1	0	CC1(C)CC([NH2+]c2ccccc2)=CC(=Nc2ccccc2)C1,CC1(C)CC(Nc2ccccc2)=CC(=[NH+]c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1	mol3302	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1
9.8900003	OCHEM	1	0	CC1(C)CC([NH2+]c2ccccc2)=CC(=Nc2ccccc2)C1,CC1(C)CC(Nc2ccccc2)=CC(=[NH+]c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1	mol3302	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1
9.89000034332275	QSARToolbox	1	0	CC1(C)CC([NH2+]c2ccccc2)=CC(=Nc2ccccc2)C1,CC1(C)CC(Nc2ccccc2)=CC(=[NH+]c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1	mol3302	CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1
12.13	IUPAC digitized pKa	1	0	CCN=C1C=C([NH2+]CC)CC(C)(C)C1,CCNC1=CC(=[NH+]CC)CC(C)(C)C1	CCN=C1C=C(NCC)CC(C)(C)C1	mol3303	CCN=C1C=C(NCC)CC(C)(C)C1
12.1300001144409	QSARToolbox	1	0	CCN=C1C=C([NH2+]CC)CC(C)(C)C1,CCNC1=CC(=[NH+]CC)CC(C)(C)C1	CCN=C1C=C(NCC)CC(C)(C)C1	mol3303	CCN=C1C=C(NCC)CC(C)(C)C1
9.25	IUPAC digitized pKa	1	0	[NH3+][C@H]1CCCCC[C@@H]1O	N[C@H]1CCCCC[C@@H]1O	mol3304	NC1CCCCCC1O
9.3500004	OCHEM	1	0	[NH3+][C@H]1CCCCC[C@@H]1O	N[C@H]1CCCCC[C@@H]1O	mol3304	NC1CCCCCC1O
10.48	IUPAC digitized pKa	1	0	N[C@@H]1CCCCC[C@H]1[NH3+]	N[C@@H]1CCCCC[C@H]1N	mol3305	NC1CCCCCC1N
6.67	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCCC[C@H]1[NH3+]	N[C@@H]1CCCCC[C@H]1[NH3+]	mol3305	NC1CCCCCC1N
10.18	OCHEM	1	0	N[C@@H]1CCCCC[C@H]1[NH3+]	N[C@@H]1CCCCC[C@H]1N	mol3305	NC1CCCCCC1N
4.603	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.686	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.606	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.527	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.445	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.366	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.62	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.63	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.54	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.6	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.58	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.78	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.596	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.428	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.608	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.872	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.778	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.506	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.416	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.327	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.24	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.16	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.56	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.737	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.731	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.709	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
2.2	OCHEM	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
0.7	OCHEM	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.5999999	OCHEM	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
4.6215	OCHEM	1	0	[NH3+]c1ccccc1	Nc1ccccc1	mol971	Nc1ccccc1
9.5	IUPAC digitized pKa	1	0	CC(=[NH2+])Nc1ccc(Cl)cc1	CC(=N)Nc1ccc(Cl)cc1	mol3309	CC(=N)Nc1ccc(Cl)cc1
0.5	IUPAC digitized pKa	1	0	CC(=[OH+])Nc1ccccc1	CC(=O)Nc1ccccc1	mol3310	CC(=O)Nc1ccccc1
1.32	IUPAC digitized pKa	1	0	CC(=[OH+])Nc1ccccc1	CC(=O)Nc1ccccc1	mol3310	CC(=O)Nc1ccccc1
0.17	AttenGpKa training set	1	0	CC(=[OH+])Nc1ccccc1	CC(=O)Nc1ccccc1	mol3310	CC(=O)Nc1ccccc1
13.8	AttenGpKa training set	0	-1	CC(=O)Nc1ccccc1	CC(=O)[N-]c1ccccc1	mol3310	CC(=O)Nc1ccccc1
2.22	IUPAC digitized pKa	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.4	IUPAC digitized pKa	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.31	Datawarrior	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.3099999	OCHEM	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.22000002861023	QSARToolbox	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.40000009536743	QSARToolbox	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
2.255	AttenGpKa training set	1	0	CC(=O)c1ccccc1[NH3+]	CC(=O)c1ccccc1N	mol972	CC(=O)c1ccccc1N
3.56	IUPAC digitized pKa	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.59	IUPAC digitized pKa	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.6	IUPAC digitized pKa	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.61	Datawarrior	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.6099999	OCHEM	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.64000010490417	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.58999991416931	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
3.59999990463257	QSARToolbox	1	0	CC(=O)c1cccc([NH3+])c1	CC(=O)c1cccc(N)c1	mol973	CC(=O)c1cccc(N)c1
2.29	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.19	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.2	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.27	Datawarrior	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.5	Baltruschat ChEMBL	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.42000007629395	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.20000004768372	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.19000005722046	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.28999996185303	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.225	AttenGpKa training set	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
4.17	IUPAC digitized pKa	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
4.1700001	OCHEM	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
3.56	OCHEM	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
4.18	AttenGpKa training set	1	0	C=CC[NH2+]c1ccccc1	C=CCNc1ccccc1	mol1870	C=CCNc1ccccc1
4.47	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
1.3	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.85	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.49	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
0.720000000000001	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.57	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.74	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
0.6	IUPAC digitized pKa	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.6	IUPAC digitized pKa	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.43	Datawarrior	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.4299998	OCHEM	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
4.17	OCHEM	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
1.6	OCHEM	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.59	AttenGpKa training set	1	0	Nc1ccccc1[NH3+]	Nc1ccccc1N	mol3314	Nc1ccccc1N
0.943333333	AttenGpKa training set	2	1	[NH3+]c1ccccc1[NH3+]	Nc1ccccc1[NH3+]	mol3314	Nc1ccccc1N
4.88	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.65	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
5.38	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
4.98	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.41	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.239	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
5.11	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.5	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
5.0	IUPAC digitized pKa	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.3	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.4	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
5.04	Datawarrior	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.46	Datawarrior	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
4.7	OCHEM	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.7	OCHEM	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
4.98000001907349	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
5.1100001335144	QSARToolbox	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
2.40000009536743	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.29999995231628	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.41000008583069	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
2.496666667	AttenGpKa training set	2	1	[NH3+]c1cccc([NH3+])c1	Nc1cccc([NH3+])c1	mol3315	Nc1cccc(N)c1
4.835	AttenGpKa training set	1	0	Nc1cccc([NH3+])c1	Nc1cccc(N)c1	mol3315	Nc1cccc(N)c1
6.16	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.89	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.668	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.31	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.97	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.2	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.7	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.8	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.247	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.74	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.08	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
3.29	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.3	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.34	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
3.11	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.86	Datawarrior	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.1599998	OCHEM	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
6.03	OCHEM	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
3.41	OCHEM	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
6.07	AttenGpKa training set	1	0	Nc1ccc([NH3+])cc1	Nc1ccc(N)cc1	mol3316	Nc1ccc(N)cc1
2.986666667	AttenGpKa training set	2	1	[NH3+]c1ccc([NH3+])cc1	Nc1ccc([NH3+])cc1	mol3316	Nc1ccc(N)cc1
2.9	IUPAC digitized pKa	2	1	[NH3+]c1ccc(O)c([NH3+])c1O	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
5.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
9.3	IUPAC digitized pKa	0	-1	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1[O-],Nc1ccc([O-])c(N)c1O,Nc1ccc(O)c(N)c1[O-],Nc1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
11.5	IUPAC digitized pKa	-1	-2	Nc1c([O-])ccc([NH3+])c1[O-],Nc1ccc([O-])c(N)c1O,Nc1ccc(O)c(N)c1[O-],Nc1ccc([O-])c([NH3+])c1[O-]	Nc1ccc([O-])c(N)c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
2.90000009536743	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1O	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
5.59999990463257	QSARToolbox	1	0	[NH3+]c1ccc([O-])c([NH3+])c1O,Nc1ccc(O)c([NH3+])c1O,Nc1c(O)ccc([NH3+])c1O,[NH3+]c1ccc(O)c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
9.30000019073486	QSARToolbox	0	-1	Nc1c([O-])ccc([NH3+])c1O,Nc1c(O)ccc([NH3+])c1[O-],Nc1ccc(O)c(N)c1O,Nc1ccc(O)c([NH3+])c1[O-],Nc1ccc([O-])c([NH3+])c1O,[NH3+]c1ccc([O-])c([NH3+])c1[O-]	Nc1c([O-])ccc([NH3+])c1[O-],Nc1ccc([O-])c(N)c1O,Nc1ccc(O)c(N)c1[O-],Nc1ccc([O-])c([NH3+])c1[O-]	mol3319	Nc1ccc(O)c(N)c1O
3.8	IUPAC digitized pKa	2	1	[NH3+]c1cc([NH3+])c(O)cc1O	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
6.0	IUPAC digitized pKa	1	0	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	mol3320	Nc1cc(N)c(O)cc1O
9.8	IUPAC digitized pKa	0	-1	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
12.0	IUPAC digitized pKa	-1	-2	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	Nc1cc(N)c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
5.7	OCHEM	1	0	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	mol3320	Nc1cc(N)c(O)cc1O
11.7	OCHEM	-1	-2	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	Nc1cc(N)c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
10.1	OCHEM	0	-1	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
3.79999995231628	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c(O)cc1O	Nc1cc([NH3+])c(O)cc1O,[NH3+]c1cc([NH3+])c(O)cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
9.80000019073486	QSARToolbox	0	-1	Nc1cc([NH3+])c(O)cc1[O-],[NH3+]c1cc([NH3+])c([O-])cc1[O-],Nc1cc(N)c(O)cc1O,Nc1cc([NH3+])c([O-])cc1O	Nc1cc(N)c(O)cc1[O-],Nc1cc([NH3+])c([O-])cc1[O-]	mol3320	Nc1cc(N)c(O)cc1O
2.48	IUPAC digitized pKa	2	1	NNC(=[NH2+])Nc1ccc([NH3+])cc1,Nc1ccc(NC(=[NH2+])N[NH3+])cc1,N=C(N[NH3+])Nc1ccc([NH3+])cc1	N=C(N[NH3+])Nc1ccc(N)cc1,N=C(NN)Nc1ccc([NH3+])cc1,NNC(=[NH2+])Nc1ccc(N)cc1	mol3321	N=C(NN)Nc1ccc(N)cc1
1.3	IUPAC digitized pKa	3	2	[NH2+]=C(N[NH3+])Nc1ccc([NH3+])cc1	NNC(=[NH2+])Nc1ccc([NH3+])cc1,Nc1ccc(NC(=[NH2+])N[NH3+])cc1,N=C(N[NH3+])Nc1ccc([NH3+])cc1	mol3321	N=C(NN)Nc1ccc(N)cc1
2.7	IUPAC digitized pKa	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
5.5	IUPAC digitized pKa	1	0	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	mol3322	Nc1cccc(N)c1O
10.5	IUPAC digitized pKa	0	-1	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	Nc1cccc(N)c1[O-]	mol3322	Nc1cccc(N)c1O
5.2	OCHEM	1	0	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	Nc1cccc([NH3+])c1[O-],Nc1cccc(N)c1O	mol3322	Nc1cccc(N)c1O
3.0	OCHEM	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
2.70000004768372	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
1.5	QSARToolbox	2	1	[NH3+]c1cccc([NH3+])c1O	[NH3+]c1cccc([NH3+])c1[O-],Nc1cccc([NH3+])c1O	mol3322	Nc1cccc(N)c1O
3.1	IUPAC digitized pKa	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
5.7	IUPAC digitized pKa	1	0	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
10.5	IUPAC digitized pKa	0	-1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	Nc1ccc([O-])c(N)c1	mol3323	Nc1ccc(O)c(N)c1
10.4	Datawarrior	0	-1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	Nc1ccc([O-])c(N)c1	mol3323	Nc1ccc(O)c(N)c1
3.05	Datawarrior	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
5.6999998	OCHEM	1	0	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
10.3000001907349	QSARToolbox	0	-1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	Nc1ccc([O-])c(N)c1	mol3323	Nc1ccc(O)c(N)c1
3.09999990463257	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
3.0	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
5.69999980926514	QSARToolbox	1	0	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	Nc1cc([NH3+])ccc1[O-],Nc1ccc(O)c(N)c1,Nc1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
1.5	QSARToolbox	2	1	[NH3+]c1ccc(O)c([NH3+])c1	Nc1cc([NH3+])ccc1O,Nc1ccc(O)c([NH3+])c1,[NH3+]c1ccc([O-])c([NH3+])c1	mol3323	Nc1ccc(O)c(N)c1
10.22	IUPAC digitized pKa	0	-1	Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1	[NH-]S(=O)(=O)c1ccc(Nc2ccc(N)cc2)cc1	mol3324	Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
1.85	IUPAC digitized pKa	2	1	NS(=O)(=O)c1ccc([NH2+]c2ccc([NH3+])cc2)cc1,[NH3+]c1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1,Nc1ccc([NH2+]c2ccc(S([NH3+])(=O)=O)cc2)cc1	Nc1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1,NS(=O)(=O)c1ccc(Nc2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]c2ccc(S(N)(=O)=O)cc2)cc1	mol3324	Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
5.42	IUPAC digitized pKa	0	-1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
1.78	IUPAC digitized pKa	2	1	NC(=[OH+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
5.41	Datawarrior	0	-1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
5.4099998	OCHEM	0	-1	NC(=O)NS(=O)(=O)c1ccc(N)cc1	NC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol3325	NC(=O)NS(=O)(=O)c1ccc(N)cc1
1.26	IUPAC digitized pKa	1	0	[OH+]=C(Nc1ccccc1)c1ccccc1	O=C(Nc1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
12.6599998474121	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
13.7	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
1.3	AttenGpKa training set	1	0	[OH+]=C(Nc1ccccc1)c1ccccc1	O=C(Nc1ccccc1)c1ccccc1	mol3326	O=C(Nc1ccccc1)c1ccccc1
2.36	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.28	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.24	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.17	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.12	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.06	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.15	OCHEM	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.205	OCHEM	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.01999998092651	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.24000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
2.17000007629395	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)c2ccccc2)cc1	Nc1ccc(C(=O)c2ccccc2)cc1	mol976	Nc1ccc(C(=O)c2ccccc2)cc1
5.1	IUPAC digitized pKa	1	0	Oc1ccc([NH2+]Cc2ccccc2)cc1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
5.17	Datawarrior	1	0	Oc1ccc([NH2+]Cc2ccccc2)cc1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
5.1700001	OCHEM	1	0	Oc1ccc([NH2+]Cc2ccccc2)cc1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
8.82999992370606	QSARToolbox	0	-1	[O-]c1ccc([NH2+]Cc2ccccc2)cc1,Oc1ccc(NCc2ccccc2)cc1	[O-]c1ccc(NCc2ccccc2)cc1	mol3328	Oc1ccc(NCc2ccccc2)cc1
2.53	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.57	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.47	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.42	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.35	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.28	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.55	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.45	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.755	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.676	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.602	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.527	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.453	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.388	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.325	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.268	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.211	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.154	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.102	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.4	Datawarrior	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.4000001	OCHEM	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
2.565	AttenGpKa training set	1	0	[NH3+]c1ccccc1Br	Nc1ccccc1Br	mol977	Nc1ccccc1Br
3.58	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.53	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.46	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.34	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.21	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.54	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.55	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.853	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.764	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.683	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.602	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.527	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.449	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.377	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.305	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.234	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.166	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.41	Datawarrior	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.4100001	OCHEM	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.59	OCHEM	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.52	AttenGpKa training set	1	0	[NH3+]c1cccc(Br)c1	Nc1cccc(Br)c1	mol978	Nc1cccc(Br)c1
3.86	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.95	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.88	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.73	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.66	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.7	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.9	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.245	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.149	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.058	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.971	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.888	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.807	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.728	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.654	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.582	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.511	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.79	Datawarrior	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.905	OCHEM	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
3.885	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1	Nc1ccc(Br)cc1	mol979	Nc1ccc(Br)cc1
4.232	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.282	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.25	Datawarrior	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.257	OCHEM	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.23000001907349	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.28000020980835	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.23199987411499	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.28200006484985	QSARToolbox	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
4.23	AttenGpKa training set	1	0	C[NH+](C)c1ccc(Br)cc1	CN(C)c1ccc(Br)cc1	mol982	CN(C)c1ccc(Br)cc1
3.54	IUPAC digitized pKa	1	0	Cc1cc(Br)cc(C)c1[NH3+]	Cc1cc(Br)cc(C)c1N	mol2058	Cc1cc(Br)cc(C)c1N
3.53999996185303	QSARToolbox	1	0	Cc1cc(Br)cc(C)c1[NH3+]	Cc1cc(Br)cc(C)c1N	mol2058	Cc1cc(Br)cc(C)c1N
-6.64	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.94	OCHEM	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.6399998664856	QSARToolbox	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.71000003814697	QSARToolbox	1	0	[NH3+]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3330	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
4.08	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.09	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.0900002	OCHEM	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.085	OCHEM	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.07999992370606	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.80000019073486	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
4.90000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1Br	COc1ccc(N)cc1Br	mol983	COc1ccc(N)cc1Br
3.98	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.04	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.02	Datawarrior	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.01	OCHEM	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
3.98000001907349	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
4.40000009536743	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Br	Cc1ccc(N)cc1Br	mol984	Cc1ccc(N)cc1Br
3.58	IUPAC digitized pKa	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
3.5799999	OCHEM	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
3.57999992370605	QSARToolbox	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
3.645	AttenGpKa training set	1	0	Cc1cc(Br)ccc1[NH3+]	Cc1cc(Br)ccc1N	mol985	Cc1cc(Br)ccc1N
4.36	IUPAC digitized pKa	1	0	Cc1cc(Br)cc(C)c1[NH+](C)C	Cc1cc(Br)cc(C)c1N(C)C	mol2391	Cc1cc(Br)cc(C)c1N(C)C
4.3600001	OCHEM	1	0	Cc1cc(Br)cc(C)c1[NH+](C)C	Cc1cc(Br)cc(C)c1N(C)C	mol2391	Cc1cc(Br)cc(C)c1N(C)C
4.3600001335144	QSARToolbox	1	0	Cc1cc(Br)cc(C)c1[NH+](C)C	Cc1cc(Br)cc(C)c1N(C)C	mol2391	Cc1cc(Br)cc(C)c1N(C)C
2.472	IUPAC digitized pKa	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47	Datawarrior	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
5.38000011444092	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47000002861023	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
2.47199988365173	QSARToolbox	1	0	CCCCOC(=O)c1ccc([NH3+])cc1	CCCCOC(=O)c1ccc(N)cc1	mol987	CCCCOC(=O)c1ccc(N)cc1
4.26	IUPAC digitized pKa	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
4.2600002	OCHEM	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
4.26000022888184	QSARToolbox	1	0	CCCCc1ccccc1[NH3+]	CCCCc1ccccc1N	mol989	CCCCc1ccccc1N
7.0	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.1	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.15	Datawarrior	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.08	OCHEM	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.1500001	OCHEM	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
6.36999988555908	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
7.09999990463257	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
6.73999977111816	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccccc1	CC(C)(C)Nc1ccccc1	mol2059	CC(C)(C)Nc1ccccc1
5.03	IUPAC digitized pKa	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
3.78	IUPAC digitized pKa	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
4.405	OCHEM	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
5.30000019073486	QSARToolbox	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
3.77999997138977	QSARToolbox	1	0	CC(C)(C)c1ccccc1[NH3+]	CC(C)(C)c1ccccc1N	mol990	CC(C)(C)c1ccccc1N
4.66	IUPAC digitized pKa	1	0	CC(C)(C)c1cccc([NH3+])c1	CC(C)(C)c1cccc(N)c1	mol991	CC(C)(C)c1cccc(N)c1
4.65999984741211	QSARToolbox	1	0	CC(C)(C)c1cccc([NH3+])c1	CC(C)(C)c1cccc(N)c1	mol991	CC(C)(C)c1cccc(N)c1
4.95	IUPAC digitized pKa	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
3.78	OCHEM	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
4.9499998	OCHEM	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
4.94999980926514	QSARToolbox	1	0	CC(C)(C)c1ccc([NH3+])cc1	CC(C)(C)c1ccc(N)cc1	mol992	CC(C)(C)c1ccc(N)cc1
8.2	IUPAC digitized pKa	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.49	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.5	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.6	OCHEM	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.39	Baltruschat ChEMBL	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
2.15000009536743	QSARToolbox	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.47000026702881	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
5.78000020980835	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.19999980926514	QSARToolbox	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
8.48	AttenGpKa training set	1	0	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	CCCCNc1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
2.24	AttenGpKa training set	2	1	CCCC[NH2+]c1ccc(C(=O)OCC[NH+](C)C)cc1	CCCCNc1ccc(C(=O)OCC[NH+](C)C)cc1,CCCC[NH2+]c1ccc(C(=O)OCCN(C)C)cc1	mol72	CCCCNc1ccc(C(=O)OCCN(C)C)cc1
6.03	IUPAC digitized pKa	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
6.0300002	OCHEM	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
6.30000019073486	QSARToolbox	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
5.2	AttenGpKa training set	1	0	CC[C@@H](C)[NH+](C)c1ccccc1	CC[C@@H](C)N(C)c1ccccc1	mol3331	CCC(C)N(C)c1ccccc1
7.39	IUPAC digitized pKa	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.5	Datawarrior	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.25	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.59999990463257	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.3899998664856	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.51999998092651	QSARToolbox	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
7.413333333	AttenGpKa training set	1	0	C[NH+](c1ccccc1)C(C)(C)C	CN(c1ccccc1)C(C)(C)C	mol993	CN(c1ccccc1)C(C)(C)C
6.49	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
6.4899998	OCHEM	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
6.48999977111816	QSARToolbox	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
5.61999988555908	QSARToolbox	1	0	Cc1ccccc1[NH2+]C(C)(C)C	Cc1ccccc1NC(C)(C)C	mol2061	Cc1ccccc1NC(C)(C)C
2.65	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.7	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.64	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.58	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.53	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.46	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.63	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.71	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.6	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.57	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.615	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.66	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.6400001	OCHEM	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.65000009536743	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.70000004768372	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.63000011444092	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.66000008583069	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.61999988555908	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.72000002861023	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.71000003814697	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.49000000953674	QSARToolbox	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
2.62	AttenGpKa training set	1	0	[NH3+]c1ccccc1Cl	Nc1ccccc1Cl	mol994	Nc1ccccc1Cl
3.46	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.67	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.33	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.4	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.846	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.759	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.678	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.598	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.521	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.443	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.37	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.298	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.227	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.157	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.45	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.59	Datawarrior	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.5899999	OCHEM	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.635	OCHEM	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.42	AttenGpKa training set	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
4.15	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.07	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.98	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.92	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.83	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.76	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.0	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.05	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.93	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.328	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.24	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.153	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
4.065	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.982	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.904	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.825	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.751	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.675	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.96	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
3.99	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1	Nc1ccc(Cl)cc1	mol996	Nc1ccc(Cl)cc1
2.8	IUPAC digitized pKa	1	0	Clc1ccc(C=[NH+]c2ccccc2)cc1	Clc1ccc(C=Nc2ccccc2)cc1	mol3332	Clc1ccc(C=Nc2ccccc2)cc1
2.79999995231628	QSARToolbox	1	0	Clc1ccc(C=[NH+]c2ccccc2)cc1	Clc1ccc(C=Nc2ccccc2)cc1	mol3332	Clc1ccc(C=Nc2ccccc2)cc1
3.837	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.83	Datawarrior	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.8299999	OCHEM	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.87	Hunt	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.82999992370605	QSARToolbox	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
3.83699989318848	QSARToolbox	1	0	C[NH+](C)c1cccc(Cl)c1	CN(C)c1cccc(Cl)c1	mol997	CN(C)c1cccc(Cl)c1
4.395	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.39	Datawarrior	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.3899999	OCHEM	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.3899998664856	QSARToolbox	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.39499998092651	QSARToolbox	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
4.4	AttenGpKa training set	1	0	C[NH+](C)c1ccc(Cl)cc1	CN(C)c1ccc(Cl)cc1	mol998	CN(C)c1ccc(Cl)cc1
3.1	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(Cl)c1	COc1cc(N)cc(Cl)c1	mol2063	COc1cc(N)cc(Cl)c1
3.09999990463257	QSARToolbox	1	0	COc1cc([NH3+])cc(Cl)c1	COc1cc(N)cc(Cl)c1	mol2063	COc1cc(N)cc(Cl)c1
3.9	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(Cl)cc1	CNc1ccc(Cl)cc1	mol1000	CNc1ccc(Cl)cc1
3.90000009536743	QSARToolbox	1	0	C[NH2+]c1ccc(Cl)cc1	CNc1ccc(Cl)cc1	mol1000	CNc1ccc(Cl)cc1
4.25	AttenGpKa training set	1	0	C[NH2+]c1ccc(Cl)cc1	CNc1ccc(Cl)cc1	mol1000	CNc1ccc(Cl)cc1
4.05	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1Cl	Cc1ccc(N)cc1Cl	mol1001	Cc1ccc(N)cc1Cl
4.0500002	OCHEM	1	0	Cc1ccc([NH3+])cc1Cl	Cc1ccc(N)cc1Cl	mol1001	Cc1ccc(N)cc1Cl
4.5	QSARToolbox	1	0	Cc1ccc([NH3+])cc1Cl	Cc1ccc(N)cc1Cl	mol1001	Cc1ccc(N)cc1Cl
-1.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.11	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.46	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.01	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.98	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.88	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.1	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.06	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.20000004768372	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.60000002384186	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.97	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.52	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.48	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.54	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.5	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.45	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.6	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.51999998092651	QSARToolbox	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.51	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
0.95	IUPAC digitized pKa	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
1.8	IUPAC digitized pKa	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
0.94999999	OCHEM	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
0.949999988079071	QSARToolbox	1	0	N#Cc1ccccc1[NH3+]	N#Cc1ccccc1N	mol1006	N#Cc1ccccc1N
2.748	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.76	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.81	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.7	IUPAC digitized pKa	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.83	Datawarrior	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.75	Organic Oxygen Acids and Nitrogen Bases	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
1.74	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.8299999	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.754	OCHEM	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.90000009536743	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.75999999046326	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.74799990653992	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.80999994277954	QSARToolbox	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
2.773333333	AttenGpKa training set	1	0	N#Cc1cccc([NH3+])c1	N#Cc1cccc(N)c1	mol1007	N#Cc1cccc(N)c1
1.739	IUPAC digitized pKa	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.75	IUPAC digitized pKa	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.74	Datawarrior	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.7445	OCHEM	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.74000000953674	QSARToolbox	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.7389999628067	QSARToolbox	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
1.785	AttenGpKa training set	1	0	N#Cc1ccc([NH3+])cc1	N#Cc1ccc(N)cc1	mol1008	N#Cc1ccc(N)cc1
2.969	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
2.97	Datawarrior	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
2.97000002861023	QSARToolbox	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
2.96900010108948	QSARToolbox	1	0	C[NH+](C)c1cccc(C#N)c1	CN(C)c1cccc(C#N)c1	mol2064	CN(C)c1cccc(C#N)c1
1.777	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
1.78	Datawarrior	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
1.77999997138977	QSARToolbox	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
1.77699995040894	QSARToolbox	1	0	C[NH+](C)c1ccc(C#N)cc1	CN(C)c1ccc(C#N)cc1	mol3333	CN(C)c1ccc(C#N)cc1
5.6	IUPAC digitized pKa	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
5.5999999	OCHEM	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
5.59999990463257	QSARToolbox	1	0	c1ccc([NH2+]C2CCCCC2)cc1	c1ccc(NC2CCCCC2)cc1	mol1010	c1ccc(NC2CCCCC2)cc1
6.35	IUPAC digitized pKa	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
6.3499999	OCHEM	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
6.34999990463257	QSARToolbox	1	0	C[NH+](c1ccccc1)C1CCCCC1	CN(c1ccccc1)C1CCCCC1	mol2065	CN(c1ccccc1)C1CCCCC1
5.34	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
5.3400002	OCHEM	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
5.34000015258789	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCCC1	Cc1ccccc1NC1CCCCC1	mol2394	Cc1ccccc1NC1CCCCC1
5.3	IUPAC digitized pKa	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
5.3000002	OCHEM	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
5.30000019073486	QSARToolbox	1	0	c1ccc([NH2+]C2CCCC2)cc1	c1ccc(NC2CCCC2)cc1	mol2395	c1ccc(NC2CCCC2)cc1
6.71	IUPAC digitized pKa	1	0	C[NH+](c1ccccc1)C1CCCC1	CN(c1ccccc1)C1CCCC1	mol1011	CN(c1ccccc1)C1CCCC1
6.71000003814697	QSARToolbox	1	0	C[NH+](c1ccccc1)C1CCCC1	CN(c1ccccc1)C1CCCC1	mol1011	CN(c1ccccc1)C1CCCC1
5.07	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
5.0700002	OCHEM	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
5.07000017166138	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
5.69999980926514	QSARToolbox	1	0	Cc1ccccc1[NH2+]C1CCCC1	Cc1ccccc1NC1CCCC1	mol1012	Cc1ccccc1NC1CCCC1
6.1	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
3.7	IUPAC digitized pKa	2	1	Nc1ccc([NH3+])c([NH3+])c1,Nc1cc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])cc1[NH3+]	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	mol3334	Nc1ccc(N)c(N)c1
5.5	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
3.69	Datawarrior	2	1	Nc1ccc([NH3+])c([NH3+])c1,Nc1cc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])cc1[NH3+]	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	mol3334	Nc1ccc(N)c(N)c1
6.0999999	OCHEM	1	0	Nc1ccc([NH3+])cc1N,Nc1ccc([NH3+])c(N)c1,Nc1ccc(N)c([NH3+])c1	Nc1ccc(N)c(N)c1	mol3334	Nc1ccc(N)c(N)c1
1.2	IUPAC digitized pKa	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.6	IUPAC digitized pKa	2	1	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
5.8	IUPAC digitized pKa	1	0	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1[O-],Nc1c([O-])c([NH3+])cc([NH3+])c1[O-],Nc1cc([NH3+])c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
10.1	IUPAC digitized pKa	0	-1	Nc1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1[O-],Nc1c([O-])c([NH3+])cc([NH3+])c1[O-],Nc1cc([NH3+])c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1O	Nc1cc(N)c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1[O-]	mol3335	Nc1cc(N)c(O)c(N)c1O
11.9	IUPAC digitized pKa	-1	-2	Nc1cc(N)c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1[O-]	Nc1cc(N)c([O-])c(N)c1[O-]	mol3335	Nc1cc(N)c(O)c(N)c1O
1.20000004768372	QSARToolbox	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
3.59999990463257	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1[O-],Nc1c(O)c([NH3+])cc([NH3+])c1O,Nc1cc([NH3+])c(O)c([NH3+])c1O	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
5.80000019073486	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c(N)c1O,Nc1cc([NH3+])c(O)c([NH3+])c1[O-],[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1O,Nc1c([O-])c([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])c([O-])c([NH3+])c1[O-],Nc1cc(N)c(O)c(N)c1O,Nc1cc(N)c(O)c([NH3+])c1[O-],Nc1c([O-])c([NH3+])cc([NH3+])c1[O-],Nc1cc([NH3+])c(O)c(N)c1[O-],Nc1cc([NH3+])c([O-])c(N)c1O	mol3335	Nc1cc(N)c(O)c(N)c1O
1.0	IUPAC digitized pKa	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	mol3336	Nc1cc(N)c(O)c(N)c1
3.1	IUPAC digitized pKa	2	1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	mol3336	Nc1cc(N)c(O)c(N)c1
6.0	IUPAC digitized pKa	1	0	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	Nc1cc(N)c([O-])c([NH3+])c1,Nc1cc(N)c(O)c(N)c1,Nc1cc([NH3+])cc(N)c1[O-]	mol3336	Nc1cc(N)c(O)c(N)c1
10.5	IUPAC digitized pKa	0	-1	Nc1cc(N)c([O-])c([NH3+])c1,Nc1cc(N)c(O)c(N)c1,Nc1cc([NH3+])cc(N)c1[O-]	Nc1cc(N)c([O-])c(N)c1	mol3336	Nc1cc(N)c(O)c(N)c1
2.8	OCHEM	2	1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	mol3336	Nc1cc(N)c(O)c(N)c1
1.3	OCHEM	3	2	[NH3+]c1cc([NH3+])c(O)c([NH3+])c1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	mol3336	Nc1cc(N)c(O)c(N)c1
3.09999990463257	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c([O-])c([NH3+])c1,Nc1cc([NH3+])c(O)c([NH3+])c1,Nc1cc([NH3+])cc([NH3+])c1O	Nc1cc([NH3+])cc([NH3+])c1[O-],Nc1cc(N)c(O)c([NH3+])c1,Nc1cc([NH3+])cc(N)c1O,Nc1cc([NH3+])c([O-])c([NH3+])c1	mol3336	Nc1cc(N)c(O)c(N)c1
2.3	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1Br	Nc1ccc(Br)cc1Br	mol2066	Nc1ccc(Br)cc1Br
1.867	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1Br	Nc1ccc(Br)cc1Br	mol2066	Nc1ccc(Br)cc1Br
1.87	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1Br	Nc1ccc(Br)cc1Br	mol2066	Nc1ccc(Br)cc1Br
0.38	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.35	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.168	IUPAC digitized pKa	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.36	Datawarrior	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.36000001	OCHEM	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.365	OCHEM	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.349999994039536	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.379999995231628	QSARToolbox	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
0.46	AttenGpKa training set	1	0	[NH3+]c1c(Br)cccc1Br	Nc1c(Br)cccc1Br	mol1014	Nc1c(Br)cccc1Br
2.34	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.557	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.488	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.419	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.355	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.291	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.234	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.175	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.12	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.063	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.005	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
1.95	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.49	Datawarrior	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.35	OCHEM	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.36	OCHEM	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
2.33999991416931	QSARToolbox	1	0	[NH3+]c1cc(Br)cc(Br)c1	Nc1cc(Br)cc(Br)c1	mol1015	Nc1cc(Br)cc(Br)c1
3.2	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)c(O)c(Br)c1	Nc1cc(Br)c(O)c(Br)c1,[NH3+]c1cc(Br)c([O-])c(Br)c1	mol3337	Nc1cc(Br)c(O)c(Br)c1
3.20000004768372	QSARToolbox	1	0	[NH3+]c1cc(Br)c(O)c(Br)c1	Nc1cc(Br)c(O)c(Br)c1,[NH3+]c1cc(Br)c([O-])c(Br)c1	mol3337	Nc1cc(Br)c(O)c(Br)c1
2.98	IUPAC digitized pKa	1	0	COc1c(Br)cc([NH3+])cc1Br	COc1c(Br)cc(N)cc1Br	mol1016	COc1c(Br)cc(N)cc1Br
2.98000001907349	QSARToolbox	1	0	COc1c(Br)cc([NH3+])cc1Br	COc1c(Br)cc(N)cc1Br	mol1016	COc1c(Br)cc(N)cc1Br
0.69	IUPAC digitized pKa	1	0	Cc1cc(Br)c([NH3+])c(Br)c1	Cc1cc(Br)c(N)c(Br)c1	mol1017	Cc1cc(Br)c(N)c(Br)c1
0.689999997615814	QSARToolbox	1	0	Cc1cc(Br)c([NH3+])c(Br)c1	Cc1cc(Br)c(N)c(Br)c1	mol1017	Cc1cc(Br)c(N)c(Br)c1
2.87	IUPAC digitized pKa	1	0	Cc1c(Br)cc([NH3+])cc1Br	Cc1c(Br)cc(N)cc1Br	mol2396	Cc1c(Br)cc(N)cc1Br
2.8699999	OCHEM	1	0	Cc1c(Br)cc([NH3+])cc1Br	Cc1c(Br)cc(N)cc1Br	mol2396	Cc1c(Br)cc(N)cc1Br
6.3	IUPAC digitized pKa	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.41	Datawarrior	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.4099998	OCHEM	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.21000003814697	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.61999988555908	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.30000019073486	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
6.21	AttenGpKa training set	1	0	CCCC[NH+](CCCC)c1ccccc1	CCCCN(CCCC)c1ccccc1	mol1018	CCCCN(CCCC)c1ccccc1
4.97	IUPAC digitized pKa	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1	mol1019	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
4.9699998	OCHEM	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1	mol1019	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
4.96999979019165	QSARToolbox	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1	mol1019	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
8.96	IUPAC digitized pKa	1	0	CCCC[NH+](CCCC)CCCOC(=O)c1ccc(N)cc1,CCCCN(CCCC)CCCOC(=O)c1ccc([NH3+])cc1	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1	mol3338	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
4.90000009536743	QSARToolbox	2	1	CCCC[NH+](CCCC)CCCOC(=O)c1ccc([NH3+])cc1	CCCC[NH+](CCCC)CCCOC(=O)c1ccc(N)cc1,CCCCN(CCCC)CCCOC(=O)c1ccc([NH3+])cc1	mol3338	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
2.93	IUPAC digitized pKa	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol1021	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
2.9300001	OCHEM	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol1021	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
2.9300000667572	QSARToolbox	1	0	CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol1021	CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
2.55	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.14	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.016	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.07	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.0	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.0699999	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.025	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.14000010490417	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.5	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
2.54999995231628	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1Cl	Nc1ccc(Cl)cc1Cl	mol2067	Nc1ccc(Cl)cc1Cl
1.57	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
1.529	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
2.05	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
1.57000005245209	QSARToolbox	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
1.52	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1Cl	Nc1cc(Cl)ccc1Cl	mol1022	Nc1cc(Cl)ccc1Cl
-3.61	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.34	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.3	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-2.73	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.24	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.02	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.32	OCHEM	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.60999989509583	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.33999991416931	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.29999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.353333333	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-2.55	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-3.2	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-2.98	Datawarrior	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-2.54999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-3.27	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
8.05	IUPAC digitized pKa	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.45	IUPAC digitized pKa	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.98	IUPAC digitized pKa	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.91	IUPAC digitized pKa	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.85	OCHEM	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.29	OCHEM	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.04	OCHEM	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.11	OCHEM	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.945	OCHEM	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.0	Baltruschat ChEMBL	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.00999999046326	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.05000019073486	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.9399995803833	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.80000019073486	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.89999961853027	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.5600004196167	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.97999954223633	QSARToolbox	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
4.51999998092651	QSARToolbox	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.1	Jensen	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.0	Jensen	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
2.28	AttenGpKa training set	2	1	CC[NH+](CC)CCOC(=O)c1ccc([NH3+])cc1	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
8.865	AttenGpKa training set	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1	CCN(CC)CCOC(=O)c1ccc(N)cc1	mol83	CCN(CC)CCOC(=O)c1ccc(N)cc1
9.4	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C,CCN(CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	CCN(CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C	mol3341	CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
4.57999992370606	QSARToolbox	2	1	CC[NH+](CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C,CCN(CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	mol3341	CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
9.39999961853027	QSARToolbox	1	0	CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C,CCN(CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C	CCN(CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C	mol3341	CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
7.239	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.2	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.18	Datawarrior	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.1799998	OCHEM	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.2395	OCHEM	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.17999982833862	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.23999977111816	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.23899984359741	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.19999980926514	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1C	CCN(CC)c1ccccc1C	mol2397	CCN(CC)c1ccccc1C
7.12	IUPAC digitized pKa	1	0	CC[NH+](CC)c1cccc(C)c1	CCN(CC)c1cccc(C)c1	mol2398	CCN(CC)c1cccc(C)c1
6.7	IUPAC digitized pKa	1	0	CC[NH+](CC)c1cccc(C)c1	CCN(CC)c1cccc(C)c1	mol2398	CCN(CC)c1cccc(C)c1
6.72	AttenGpKa training set	1	0	CC[NH+](CC)c1cccc(C)c1	CCN(CC)c1cccc(C)c1	mol2398	CCN(CC)c1cccc(C)c1
1.752	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccc(S(N)(=O)=O)cc1,CCN(CC)c1ccc(S([NH3+])(=O)=O)cc1	CCN(CC)c1ccc(S(N)(=O)=O)cc1	mol3343	CCN(CC)c1ccc(S(N)(=O)=O)cc1
1.75199997425079	QSARToolbox	1	0	CC[NH+](CC)c1ccc(S(N)(=O)=O)cc1,CCN(CC)c1ccc(S([NH3+])(=O)=O)cc1	CCN(CC)c1ccc(S(N)(=O)=O)cc1	mol3343	CCN(CC)c1ccc(S(N)(=O)=O)cc1
5.7	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.3	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	mol3344	Nc1ccc(O)cc1O
11.3	IUPAC digitized pKa	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
7.91	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.16	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	mol3344	Nc1ccc(O)cc1O
11.24	IUPAC digitized pKa	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.3000002	OCHEM	0	-1	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	mol3344	Nc1ccc(O)cc1O
5.6999998	OCHEM	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
5.69999980926514	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1O	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	mol3344	Nc1ccc(O)cc1O
9.30000019073486	QSARToolbox	0	-1	Nc1ccc(O)cc1O,[NH3+]c1ccc([O-])cc1O,[NH3+]c1ccc(O)cc1[O-]	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	mol3344	Nc1ccc(O)cc1O
11.3000001907349	QSARToolbox	-1	-2	[NH3+]c1ccc([O-])cc1[O-],Nc1ccc(O)cc1[O-],Nc1ccc([O-])cc1O	Nc1ccc([O-])cc1[O-]	mol3344	Nc1ccc(O)cc1O
5.1	IUPAC digitized pKa	1	0	[NH3+]c1c(O)cccc1O	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
9.3	IUPAC digitized pKa	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
11.6	IUPAC digitized pKa	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
8.09	IUPAC digitized pKa	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
9.35	IUPAC digitized pKa	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
11.58	IUPAC digitized pKa	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
9.3000002	OCHEM	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
5.0999999	OCHEM	1	0	[NH3+]c1c(O)cccc1O	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
11.3	OCHEM	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
5.09999990463257	QSARToolbox	1	0	[NH3+]c1c(O)cccc1O	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	mol3345	Nc1c(O)cccc1O
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1c([O-])cccc1O,Nc1c(O)cccc1O	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	mol3345	Nc1c(O)cccc1O
11.6000003814697	QSARToolbox	-1	-2	[NH3+]c1c([O-])cccc1[O-],Nc1c([O-])cccc1O	Nc1c([O-])cccc1[O-]	mol3345	Nc1c(O)cccc1O
3.82	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.224	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.128	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
4.036	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.947	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.86	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.78	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.702	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.629	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.563	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.498	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
3.8199999332428	QSARToolbox	1	0	COc1cc([NH3+])cc(OC)c1	COc1cc(N)cc(OC)c1	mol2399	COc1cc(N)cc(OC)c1
5.068	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.15	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.178	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.05	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.12	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.07	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
4.22	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.1	Datawarrior	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
5.0999999	OCHEM	1	0	C[NH+](C)c1ccccc1	CN(C)c1ccccc1	mol1028	CN(C)c1ccccc1
4.62	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.6	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
5.08	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.59	Datawarrior	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.5900002	OCHEM	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.61	OCHEM	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.59000015258789	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.61999988555908	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
4.59999990463257	QSARToolbox	1	0	C[NH2+]c1ccccc1C	CNc1ccccc1C	mol2400	CNc1ccccc1C
5.0	IUPAC digitized pKa	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.85	IUPAC digitized pKa	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.94	Datawarrior	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.9400001	OCHEM	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.925	OCHEM	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.94000005722046	QSARToolbox	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
4.84999990463257	QSARToolbox	1	0	C[NH2+]c1cccc(C)c1	CNc1cccc(C)c1	mol2401	CNc1cccc(C)c1
5.36	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.25	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
4.71	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.3600001	OCHEM	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.305	OCHEM	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.3600001335144	QSARToolbox	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
5.33	AttenGpKa training set	1	0	C[NH2+]c1ccc(C)cc1	CNc1ccc(C)cc1	mol1030	CNc1ccc(C)cc1
4.72	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.7	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.56	Datawarrior	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.5599999	OCHEM	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.71	OCHEM	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.75	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.71999979019165	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.69999980926514	QSARToolbox	1	0	Cc1cccc([NH3+])c1C	Cc1cccc(N)c1C	mol2069	Cc1cccc(N)c1C
4.89	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
4.84	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
4.75	Datawarrior	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
4.915	AttenGpKa training set	1	0	Cc1ccc([NH3+])c(C)c1	Cc1ccc(N)c(C)c1	mol1031	Cc1ccc(N)c(C)c1
4.53	IUPAC digitized pKa	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.57	IUPAC digitized pKa	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.47	Datawarrior	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.4699998	OCHEM	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.55	OCHEM	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.57000017166138	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.19999980926514	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.53000020980835	QSARToolbox	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
4.625	AttenGpKa training set	1	0	Cc1ccc(C)c([NH3+])c1	Cc1ccc(C)c(N)c1	mol2402	Cc1ccc(C)c(N)c1
3.95	IUPAC digitized pKa	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
3.89	IUPAC digitized pKa	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
4.25	IUPAC digitized pKa	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
3.937	IUPAC digitized pKa	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
3.84	Datawarrior	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
3.8399999	OCHEM	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
3.92	OCHEM	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
4.04	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH3+]	Cc1cccc(C)c1N	mol2070	Cc1cccc(C)c1N
5.3	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.17	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
4.94	Datawarrior	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.28	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
4.9400001	OCHEM	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.32999992370606	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.17000007629395	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
5.30000019073486	QSARToolbox	1	0	Cc1ccc([NH3+])cc1C	Cc1ccc(N)cc1C	mol1032	Cc1ccc(N)cc1C
4.79	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.91	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
5.161	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
5.058	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.955	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.86	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.765	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.677	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.59	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.507	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.43	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.358	IUPAC digitized pKa	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.81	Datawarrior	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.76	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.8099999	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.85	OCHEM	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.90999984741211	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.17000007629395	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.82000017166138	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.78999996185303	QSARToolbox	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
4.74	AttenGpKa training set	1	0	Cc1cc(C)cc([NH3+])c1	Cc1cc(C)cc(N)c1	mol2071	Cc1cc(C)cc(N)c1
6.59	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
6.37	Datawarrior	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
3.73	Datawarrior	2	1	C[NH+](C)c1ccc([NH3+])cc1	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	mol3346	CN(C)c1ccc(N)cc1
6.3699999	OCHEM	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
6.71	Baltruschat ChEMBL	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
6.4	AttenGpKa training set	1	0	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	CN(C)c1ccc(N)cc1	mol3346	CN(C)c1ccc(N)cc1
2.38	AttenGpKa training set	2	1	C[NH+](C)c1ccc([NH3+])cc1	C[NH+](C)c1ccc(N)cc1,CN(C)c1ccc([NH3+])cc1	mol3346	CN(C)c1ccc(N)cc1
8.91	IUPAC digitized pKa	1	0	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1,CC[C@](C)(CN(C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
5.07000017166138	QSARToolbox	2	1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1,CC[C@](C)(CN(C)C)OC(=O)c1ccc([NH3+])cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
8.90999984741211	QSARToolbox	1	0	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1,CC[C@](C)(CN(C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
-1.0	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1033	CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.626	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.654	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.47	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.58	Datawarrior	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.63	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.5799999	OCHEM	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.64	OCHEM	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.63000011444092	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.62599992752075	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.65400004386902	QSARToolbox	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
2.57	AttenGpKa training set	1	0	C[NH+](C)c1cccc([N+](=O)[O-])c1	CN(C)c1cccc([N+](=O)[O-])c1	mol1034	CN(C)c1cccc([N+](=O)[O-])c1
0.607	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.67	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.92	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.69	Datawarrior	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.61	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.920000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.560000002384186	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.670000016689301	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.610000014305115	QSARToolbox	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
0.645	AttenGpKa training set	1	0	C[NH+](C)c1ccc([N+](=O)[O-])cc1	CN(C)c1ccc([N+](=O)[O-])cc1	mol1035	CN(C)c1ccc([N+](=O)[O-])cc1
1.96	IUPAC digitized pKa	1	0	Cc1c([NH3+])ccc([N+](=O)[O-])c1C	Cc1c(N)ccc([N+](=O)[O-])c1C	mol2073	Cc1c(N)ccc([N+](=O)[O-])c1C
1.96000003814697	QSARToolbox	1	0	Cc1c([NH3+])ccc([N+](=O)[O-])c1C	Cc1c(N)ccc([N+](=O)[O-])c1C	mol2073	Cc1c(N)ccc([N+](=O)[O-])c1C
0.98	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])cc(C)c1[NH3+]	Cc1cc([N+](=O)[O-])cc(C)c1N	mol1036	Cc1cc([N+](=O)[O-])cc(C)c1N
0.98000002	OCHEM	1	0	Cc1cc([N+](=O)[O-])cc(C)c1[NH3+]	Cc1cc([N+](=O)[O-])cc(C)c1N	mol1036	Cc1cc([N+](=O)[O-])cc(C)c1N
0.980000019073486	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])cc(C)c1[NH3+]	Cc1cc([N+](=O)[O-])cc(C)c1N	mol1036	Cc1cc([N+](=O)[O-])cc(C)c1N
2.54	IUPAC digitized pKa	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.59	IUPAC digitized pKa	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.56	Datawarrior	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.5599999	OCHEM	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.565	OCHEM	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.53999996185303	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
2.58999991416931	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1[N+](=O)[O-]	Cc1cc(N)cc(C)c1[N+](=O)[O-]	mol1037	Cc1cc(N)cc(C)c1[N+](=O)[O-]
3.27	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc(C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)F)c1	mol1039	CN(C)c1cccc(C(F)(F)F)c1
3.26999998092651	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)F)c1	mol1039	CN(C)c1cccc(C(F)(F)F)c1
2.05999994277954	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)F)c1	mol1039	CN(C)c1cccc(C(F)(F)F)c1
2.67	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)F)cc1	mol2403	CN(C)c1ccc(C(F)(F)F)cc1
2.67000007629395	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)F)cc1	mol2403	CN(C)c1ccc(C(F)(F)F)cc1
-4.81	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.67	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.26	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.915	OCHEM	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.84999990463257	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.98000001907349	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.67000007629395	QSARToolbox	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-5.384	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3349	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.53	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.39	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.96	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.25	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.475	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.53000020980835	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.42000007629395	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.403333333	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3350	Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
4.43	IUPAC digitized pKa	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.51	Datawarrior	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.47	OCHEM	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.5100002	OCHEM	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.59999990463257	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.42999982833862	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
3.33999991416931	QSARToolbox	1	0	CCOc1ccccc1[NH3+]	CCOc1ccccc1N	mol1041	CCOc1ccccc1N
4.13	IUPAC digitized pKa	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.18	IUPAC digitized pKa	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.15	Datawarrior	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.17	OCHEM	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.1500001	OCHEM	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.155	OCHEM	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.17000007629395	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.13000011444092	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
4.17999982833862	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
3.16000008583069	QSARToolbox	1	0	CCOc1cccc([NH3+])c1	CCOc1cccc(N)c1	mol1042	CCOc1cccc(N)c1
5.2	IUPAC digitized pKa	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.24	IUPAC digitized pKa	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.25	Datawarrior	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.32000017166138	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.30999994277954	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
5.19999980926514	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
3.84999990463257	QSARToolbox	1	0	CCOc1ccc([NH3+])cc1	CCOc1ccc(N)cc1	mol1043	CCOc1ccc(N)cc1
2.18	IUPAC digitized pKa	1	0	CCOC(=O)c1ccccc1[NH3+]	CCOC(=O)c1ccccc1N	mol1044	CCOC(=O)c1ccccc1N
2.1800000667572	QSARToolbox	1	0	CCOC(=O)c1ccccc1[NH3+]	CCOC(=O)c1ccccc1N	mol1044	CCOC(=O)c1ccccc1N
2.23	AttenGpKa training set	1	0	CCOC(=O)c1ccccc1[NH3+]	CCOC(=O)c1ccccc1N	mol1044	CCOC(=O)c1ccccc1N
2.508	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.366	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.8	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.58	Datawarrior	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.51	Organic Oxygen Acids and Nitrogen Bases	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.515	OCHEM	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.46	OCHEM	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.5799999	OCHEM	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.52	OCHEM	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.437	OCHEM	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
2.5	Baltruschat ChEMBL	1	0	CCOC(=O)c1ccc([NH3+])cc1	CCOC(=O)c1ccc(N)cc1	mol2074	CCOC(=O)c1ccc(N)cc1
5.48	IUPAC digitized pKa	1	0	CCOC(=O)c1ccccc1[NH+](C)C	CCOC(=O)c1ccccc1N(C)C	mol2075	CCOC(=O)c1ccccc1N(C)C
5.48000001907349	QSARToolbox	1	0	CCOC(=O)c1ccccc1[NH+](C)C	CCOC(=O)c1ccccc1N(C)C	mol2075	CCOC(=O)c1ccccc1N(C)C
9.27	IUPAC digitized pKa	1	0	CCOc1ccc(N/C(C)=[NH+]/c2ccc(OCC)cc2)cc1	CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1	mol2597	CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1
9.3	Jensen	1	0	CCOc1ccc(N/C(C)=[NH+]/c2ccc(OCC)cc2)cc1	CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1	mol2597	CCOc1ccc(/N=C(\C)Nc2ccc(OCC)cc2)cc1
5.12	IUPAC digitized pKa	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.29	Datawarrior	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.11	OCHEM	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.67999982833862	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.8899998664856	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.71999979019165	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.03000020980835	QSARToolbox	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
5.165	AttenGpKa training set	1	0	CC[NH2+]c1ccccc1	CCNc1ccccc1	mol1046	CCNc1ccccc1
4.37	IUPAC digitized pKa	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.3	Organic Oxygen Acids and Nitrogen Bases	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.42	OCHEM	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.3699999	OCHEM	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.36999988555908	QSARToolbox	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
3.26999998092651	QSARToolbox	1	0	CCc1ccccc1[NH3+]	CCc1ccccc1N	mol1047	CCc1ccccc1N
4.7	IUPAC digitized pKa	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
4.76000022888184	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
4.69999980926514	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
3.46000003814697	QSARToolbox	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
4.76	AttenGpKa training set	1	0	CCc1cccc([NH3+])c1	CCc1cccc(N)c1	mol2076	CCc1cccc(N)c1
6.02	IUPAC digitized pKa	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
6.01999998092651	QSARToolbox	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
6.19999980926514	QSARToolbox	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
5.98	AttenGpKa training set	1	0	CC[NH+](C)c1ccccc1	CCN(C)c1ccccc1	mol1048	CCN(C)c1ccccc1
4.96	IUPAC digitized pKa	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
4.92	Datawarrior	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
4.9200001	OCHEM	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
4.92000007629395	QSARToolbox	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
4.96000003814697	QSARToolbox	1	0	CC[NH2+]c1ccccc1C	CCNc1ccccc1C	mol2077	CCNc1ccccc1C
5.72	IUPAC digitized pKa	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.57	IUPAC digitized pKa	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.7199998	OCHEM	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.645	OCHEM	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.71999979019165	QSARToolbox	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.57000017166138	QSARToolbox	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
5.67	AttenGpKa training set	1	0	CC[NH2+]c1ccc(C)cc1	CCNc1ccc(C)cc1	mol2078	CCNc1ccc(C)cc1
3.2	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.25	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.12	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.05	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.0	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
2.96	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.225	OCHEM	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.08	AttenGpKa training set	1	0	[NH3+]c1ccccc1F	Nc1ccccc1F	mol1049	Nc1ccccc1F
3.5	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.59	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.66	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.57	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.48	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.42	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.37	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.41	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.58	OCHEM	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.4100001	OCHEM	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
3.455	AttenGpKa training set	1	0	[NH3+]c1cccc(F)c1	Nc1cccc(F)c1	mol1050	Nc1cccc(F)c1
4.65	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.73	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.56	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.48	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.39	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.53	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.6399999	OCHEM	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
4.585	AttenGpKa training set	1	0	[NH3+]c1ccc(F)cc1	Nc1ccc(F)cc1	mol1051	Nc1ccc(F)cc1
1.76	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
1.74	Datawarrior	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
1.72000002861023	QSARToolbox	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
1.75999999046326	QSARToolbox	1	0	[NH3+]c1ccc(C=O)cc1	Nc1ccc(C=O)cc1	mol1052	Nc1ccc(C=O)cc1
10.88	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(NCc2ccco2)cc1	[NH-]S(=O)(=O)c1ccc(NCc2ccco2)cc1	mol3352	NS(=O)(=O)c1ccc(NCc2ccco2)cc1
2.26	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH2+]Cc2ccco2)cc1,[NH3+]S(=O)(=O)c1ccc(NCc2ccco2)cc1	NS(=O)(=O)c1ccc(NCc2ccco2)cc1	mol3352	NS(=O)(=O)c1ccc(NCc2ccco2)cc1
2.75	IUPAC digitized pKa	1	0	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
0.48	IUPAC digitized pKa	2	1	NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
12.0	Baltruschat ChEMBL	0	-1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
2.48	AttenGpKa training set	2	1	NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
4.75	AttenGpKa training set	1	0	NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1,N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
11.25	AttenGpKa training set	0	-1	N=C(N)NS(=O)(=O)c1ccc(N)cc1	[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1	mol3353	N=C(N)NS(=O)(=O)c1ccc(N)cc1
5.42	IUPAC digitized pKa	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.21	Datawarrior	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.32999992370606	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.09999990463257	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.42000007629395	QSARToolbox	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
5.33	AttenGpKa training set	1	0	CCCCCC[NH2+]c1ccccc1	CCCCCCNc1ccccc1	mol1053	CCCCCCNc1ccccc1
4.781	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.967	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.84	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
10.01	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.72	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.71	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.7	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.7	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
9.96	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.74	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.66	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.65	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.75	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
10.05	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.55	Datawarrior	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
4.5500002	OCHEM	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
4.7605	OCHEM	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.97000026702881	QSARToolbox	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.78	AttenGpKa training set	1	0	[NH3+]c1ccccc1O	[NH3+]c1ccccc1[O-],Nc1ccccc1O	mol3356	Nc1ccccc1O
9.975	AttenGpKa training set	0	-1	[NH3+]c1ccccc1[O-],Nc1ccccc1O	Nc1ccccc1[O-]	mol3356	Nc1ccccc1O
4.17	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.87	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.37	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.815	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.3	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.83	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.25	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.9	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.86	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.96	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.85	Datawarrior	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.29	Datawarrior	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8500004	OCHEM	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.27	OCHEM	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.81999969482422	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.86999988555908	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.36999988555908	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89999961853027	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.17000007629395	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.82999992370606	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8100004196167	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89000034332275	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.30000019073486	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8149995803833	QSARToolbox	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.925	AttenGpKa training set	0	-1	Nc1cccc(O)c1,[NH3+]c1cccc([O-])c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
5.29	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.5	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.3	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.65	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.55	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.4	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.7	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.46	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.44	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.06	Datawarrior	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.54	Datawarrior	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.48	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.575	OCHEM	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.3000001907349	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
8.25	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.32000017166138	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.48999977111816	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.55000019073486	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
9.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
1.29999995231628	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
10.31	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])cc1,Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.26	IUPAC digitized pKa	1	0	Cc1cc([NH3+])c(O)cc1C	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	mol3359	Cc1cc(N)c(O)cc1C
10.42	IUPAC digitized pKa	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
10.4	Datawarrior	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
5.28	Datawarrior	1	0	Cc1cc([NH3+])c(O)cc1C	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	mol3359	Cc1cc(N)c(O)cc1C
5.2800002	OCHEM	1	0	Cc1cc([NH3+])c(O)cc1C	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	mol3359	Cc1cc(N)c(O)cc1C
10.3999996185303	QSARToolbox	0	-1	Cc1cc([NH3+])c([O-])cc1C,Cc1cc(N)c(O)cc1C	Cc1cc(N)c([O-])cc1C	mol3359	Cc1cc(N)c(O)cc1C
4.06	IUPAC digitized pKa	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.22	IUPAC digitized pKa	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.09	Datawarrior	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.0900002	OCHEM	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.14	OCHEM	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.09000015258789	QSARToolbox	1	0	OCC[NH2+]c1ccccc1	OCCNc1ccccc1	mol3360	OCCNc1ccccc1
4.18	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+]CCO	Cc1ccccc1NCCO	mol3361	Cc1ccccc1NCCO
10.92	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(NCCO)cc1	[NH-]S(=O)(=O)c1ccc(NCCO)cc1	mol3362	NS(=O)(=O)c1ccc(NCCO)cc1
2.3	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH2+]CCO)cc1,[NH3+]S(=O)(=O)c1ccc(NCCO)cc1	NS(=O)(=O)c1ccc(NCCO)cc1	mol3362	NS(=O)(=O)c1ccc(NCCO)cc1
5.9	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
6.0	Datawarrior	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
8.0	QSARToolbox	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
5.90000009536743	QSARToolbox	1	0	C[NH2+]c1ccc(O)cc1	C[NH2+]c1ccc([O-])cc1,CNc1ccc(O)cc1	mol3363	CNc1ccc(O)cc1
4.121	IUPAC digitized pKa	0	-1	[NH3+]c1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)O)ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1O	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
9.146	IUPAC digitized pKa	-1	-2	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	Nc1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
4.12099981307983	QSARToolbox	0	-1	[NH3+]c1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)O)ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1O	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
9.14599990844727	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)O)ccc1[O-],Nc1cc(S(=O)(=O)[O-])ccc1O,[NH3+]c1cc(S(=O)(=O)[O-])ccc1[O-]	Nc1cc(S(=O)(=O)[O-])ccc1[O-]	mol3364	Nc1cc(S(=O)(=O)O)ccc1O
2.6	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.61	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.55	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.49	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.43	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.37	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.54	OCHEM	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.605	OCHEM	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.60999989509583	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
2.54999995231628	QSARToolbox	1	0	[NH3+]c1ccccc1I	Nc1ccccc1I	mol2405	Nc1ccccc1I
3.61	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.66	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.59	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.45	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.38	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.68	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.5	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.905	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.828	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.744	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.665	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.583	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.509	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.433	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.359	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.296	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.235	IUPAC digitized pKa	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.58	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.5899999	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.6	OCHEM	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.6800000667572	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.60999989509583	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.66000008583069	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.58999991416931	QSARToolbox	1	0	[NH3+]c1cccc(I)c1	Nc1cccc(I)c1	mol1055	Nc1cccc(I)c1
3.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.87	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.79	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.71	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.65	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.58	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.84	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.75	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
4.151	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
4.068	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.983	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.897	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.812	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.735	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.659	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.583	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.506	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.435	IUPAC digitized pKa	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.82	OCHEM	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.785	OCHEM	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.83999991416931	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.86999988555908	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
3.78999996185303	QSARToolbox	1	0	[NH3+]c1ccc(I)cc1	Nc1ccc(I)cc1	mol1056	Nc1ccc(I)cc1
5.2	IUPAC digitized pKa	1	0	CC(C)C[NH+](C)c1ccccc1	CC(C)CN(C)c1ccccc1	mol1058	CC(C)CN(C)c1ccccc1
5.1999998	OCHEM	1	0	CC(C)C[NH+](C)c1ccccc1	CC(C)CN(C)c1ccccc1	mol1058	CC(C)CN(C)c1ccccc1
5.19999980926514	QSARToolbox	1	0	CC(C)C[NH+](C)c1ccccc1	CC(C)CN(C)c1ccccc1	mol1058	CC(C)CN(C)c1ccccc1
4.42	IUPAC digitized pKa	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
4.4200001	OCHEM	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
4.42000007629395	QSARToolbox	1	0	CC(C)c1ccccc1[NH3+]	CC(C)c1ccccc1N	mol1060	CC(C)c1ccccc1N
4.67	IUPAC digitized pKa	1	0	CC(C)c1cccc([NH3+])c1	CC(C)c1cccc(N)c1	mol2406	CC(C)c1cccc(N)c1
4.67000007629395	QSARToolbox	1	0	CC(C)c1cccc([NH3+])c1	CC(C)c1cccc(N)c1	mol2406	CC(C)c1cccc(N)c1
4.56	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.52	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.61	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.45	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.35	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.28	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.59	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.818	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.721	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.623	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.527	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.437	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.354	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.27	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.189	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.111	IUPAC digitized pKa	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.51	Datawarrior	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.53	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.5100002	OCHEM	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.44	AttenGpKa training set	1	0	COc1ccccc1[NH3+]	COc1ccccc1N	mol1061	COc1ccccc1N
4.24	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.2	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.23	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.3	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.15	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.08	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.99	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.567	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.468	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.378	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.289	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.204	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.117	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.034	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.954	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.871	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.796	IUPAC digitized pKa	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.235	OCHEM	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.19999980926514	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.3600001335144	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.21000003814697	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.23999977111816	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
4.23000001907349	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
3.08999991416931	QSARToolbox	1	0	COc1cccc([NH3+])c1	COc1cccc(N)c1	mol1062	COc1cccc(N)c1
5.31	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.33	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.34	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.44	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.24	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.16	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.08	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.43	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.4	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.3	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.796	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.691	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.577	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.464	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.357	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.258	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.162	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.068	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.978	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.889	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.35	Datawarrior	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.36	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.3499999	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.335	OCHEM	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
4.58	Baltruschat ChEMBL	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.28999996185303	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.19000005722046	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.34000015258789	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.42999982833862	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.23000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32000017166138	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.38000011444092	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.17000007629395	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.73000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.48000001907349	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
8.73999977111816	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.65000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.40000009536743	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30000019073486	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.30999994277954	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.32999992370606	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
3.79999995231628	QSARToolbox	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
5.29	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1	COc1ccc(N)cc1	mol2407	COc1ccc(N)cc1
2.23	IUPAC digitized pKa	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
2.32	IUPAC digitized pKa	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
2.36	IUPAC digitized pKa	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
2.23000001907349	QSARToolbox	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
2.16	AttenGpKa training set	1	0	COC(=O)c1ccccc1[NH3+]	COC(=O)c1ccccc1N	mol1064	COC(=O)c1ccccc1N
3.55	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.44	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.58	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.61	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.64	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.59	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.495	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.54999995231628	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.44000005722046	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.56	AttenGpKa training set	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
2.465	IUPAC digitized pKa	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.404	IUPAC digitized pKa	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.5	IUPAC digitized pKa	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.45	IUPAC digitized pKa	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.44	Datawarrior	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.47	Organic Oxygen Acids and Nitrogen Bases	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.38	OCHEM	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.4400001	OCHEM	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.435	OCHEM	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.46	Baltruschat ChEMBL	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.47000002861023	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.40000009536743	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
2.46000003814697	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1	COC(=O)c1ccc(N)cc1	mol1066	COC(=O)c1ccc(N)cc1
3.78	IUPAC digitized pKa	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
5.55	Datawarrior	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
5.5500002	OCHEM	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
5.55000019073486	QSARToolbox	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
3.77999997138977	QSARToolbox	1	0	COC(=O)c1ccccc1[NH+](C)C	COC(=O)c1ccccc1N(C)C	mol1067	COC(=O)c1ccccc1N(C)C
3.86	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH+](C)C)c1	COC(=O)c1cccc(N(C)C)c1	mol1068	COC(=O)c1cccc(N(C)C)c1
3.85999989509583	QSARToolbox	1	0	COC(=O)c1cccc([NH+](C)C)c1	COC(=O)c1cccc(N(C)C)c1	mol1068	COC(=O)c1cccc(N(C)C)c1
2.52	IUPAC digitized pKa	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
2.61	Datawarrior	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
2.6099999	OCHEM	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
2.60999989509583	QSARToolbox	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
2.51999998092651	QSARToolbox	1	0	COC(=O)c1ccc([NH+](C)C)cc1	COC(=O)c1ccc(N(C)C)cc1	mol2408	COC(=O)c1ccc(N(C)C)cc1
3.53	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C(=O)OC	CNc1ccccc1C(=O)OC	mol1069	CNc1ccccc1C(=O)OC
3.52999997138977	QSARToolbox	1	0	C[NH2+]c1ccccc1C(=O)OC	CNc1ccccc1C(=O)OC	mol1069	CNc1ccccc1C(=O)OC
2.32	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C(=O)OC)cc1	CNc1ccc(C(=O)OC)cc1	mol1070	CNc1ccc(C(=O)OC)cc1
2.3199999332428	QSARToolbox	1	0	C[NH2+]c1ccc(C(=O)OC)cc1	CNc1ccc(C(=O)OC)cc1	mol1070	CNc1ccc(C(=O)OC)cc1
5.854	IUPAC digitized pKa	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.893	IUPAC digitized pKa	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.86	Datawarrior	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.85	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.8600001	OCHEM	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.8735	OCHEM	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.84999990463257	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.8899998664856	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.85400009155273	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
5.89300012588501	QSARToolbox	1	0	COc1ccc([NH+](C)C)cc1	COc1ccc(N(C)C)cc1	mol1071	COc1ccc(N(C)C)cc1
2.11	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc([N+](=O)[O-])c1	COc1cc(N)cc([N+](=O)[O-])c1	mol1072	COc1cc(N)cc([N+](=O)[O-])c1
2.10999989509583	QSARToolbox	1	0	COc1cc([NH3+])cc([N+](=O)[O-])c1	COc1cc(N)cc([N+](=O)[O-])c1	mol1072	COc1cc(N)cc([N+](=O)[O-])c1
4.848	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.84	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.86	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.68	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.23	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.8	Datawarrior	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.85	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.4	OCHEM	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.8000002	OCHEM	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.844	OCHEM	1	0	C[NH2+]c1ccccc1	CNc1ccccc1	mol1073	CNc1ccccc1
4.39	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.45	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.52	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.44	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.36	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.27	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.18	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.42	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.733	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.635	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.541	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.447	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.274	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.187	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.106	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.028	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.4	IUPAC digitized pKa	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.4499998	OCHEM	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.445	OCHEM	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.48	AttenGpKa training set	1	0	Cc1ccccc1[NH3+]	Cc1ccccc1N	mol2410	Cc1ccccc1N
4.69	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.6	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.7	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.73	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.8	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.72	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.64	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.56	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.48	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.66	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.68	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.998	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.902	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.804	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.712	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.623	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.53	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.447	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.364	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.284	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.71	OCHEM	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.6999998	OCHEM	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.695	OCHEM	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
4.76	AttenGpKa training set	1	0	Cc1cccc([NH3+])c1	Cc1cccc(N)c1	mol1074	Cc1cccc(N)c1
5.1	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.08	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.03	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.16	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.07	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.99	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.9	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.83	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.11	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.21	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.15	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.399	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.29	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.187	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.084	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.987	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.895	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.803	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.715	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
4.631	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.159	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.02	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.04	Datawarrior	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.09	OCHEM	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
5.12	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1	Cc1ccc(N)cc1	mol1075	Cc1ccc(N)cc1
-3.96	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.44	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.04	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.505	OCHEM	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-3.96000003814697	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.57000017166138	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.44000005722046	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.243333333	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
1.04	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
0.94	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
1.97	Datawarrior	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
1.03999996185303	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
2.6800000667572	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
1.39999997615814	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])ccc1[NH3+]	Cc1cc([N+](=O)[O-])ccc1N	mol2411	Cc1cc([N+](=O)[O-])ccc1N
1.64	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
1.5	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
1.57	OCHEM	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
1.63999998569489	QSARToolbox	1	0	Cc1cc([NH3+])ccc1[N+](=O)[O-]	Cc1cc(N)ccc1[N+](=O)[O-]	mol2082	Cc1cc(N)ccc1[N+](=O)[O-]
3.03	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.96	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.022	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.9	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.86	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.0	Datawarrior	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
0.4	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.995	OCHEM	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.96000003814697	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.04999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
3.29999995231628	QSARToolbox	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.93	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1[N+](=O)[O-]	Cc1ccc(N)cc1[N+](=O)[O-]	mol1076	Cc1ccc(N)cc1[N+](=O)[O-]
2.58	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.561	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.68	OCHEM	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.5705	OCHEM	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.6800000667572	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.57999992370605	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
2.56100010871887	QSARToolbox	1	0	CS(=O)(=O)c1cccc([NH3+])c1	CS(=O)(=O)c1cccc(N)c1	mol1077	CS(=O)(=O)c1cccc(N)c1
1.35	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.364	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.48	OCHEM	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.357	OCHEM	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.47000002861023	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.48000001907349	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.35000002384186	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
1.3639999628067	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1	CS(=O)(=O)c1ccc(N)cc1	mol1078	CS(=O)(=O)c1ccc(N)cc1
4.0	IUPAC digitized pKa	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.05	Datawarrior	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.0500002	OCHEM	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.05000019073486	QSARToolbox	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.35	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.31	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.4	Datawarrior	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.4000001	OCHEM	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.40000009536743	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.34999990463257	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
-0.26	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.24	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.28	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.3	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.32	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.29	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
0.3	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.22	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.177	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.198	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.222	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.246	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.27	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.294	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.347	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.375	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.401	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.428	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.31	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.23	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.2	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.23999999	OCHEM	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.255	OCHEM	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.259999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.28999999165535	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.25	QSARToolbox	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
-0.1125	AttenGpKa training set	1	0	[NH3+]c1ccccc1[N+](=O)[O-]	Nc1ccccc1[N+](=O)[O-]	mol1081	Nc1ccccc1[N+](=O)[O-]
2.466	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.47	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.5	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.46	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.35	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.29	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.97	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
3.0	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.57	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.725	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.625	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.584	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.521	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.399	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.338	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.282	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.228	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.174	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.12	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.065	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.42	IUPAC digitized pKa	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
4.3	OCHEM	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.8	OCHEM	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.5999999	OCHEM	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.468	OCHEM	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.46600008010864	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.47000002861023	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.5699999332428	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.51999998092651	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.65000009536743	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.53999996185303	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
3.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.44000005722046	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.46000003814697	QSARToolbox	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
2.465	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1	Nc1cccc([N+](=O)[O-])c1	mol1082	Nc1cccc([N+](=O)[O-])c1
1.0	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.04	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.97	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.93	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.89	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.53	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.21	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.99	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.11	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.13	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.144	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.102	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.06	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.019	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.978	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.937	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.896	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.856	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.816	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.782	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.749	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.01	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.39999997615814	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.990000009536743	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.12999999523163	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.01999998092651	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.21000003814697	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.959999978542328	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.046666667	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
-6.2	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol3367	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
-6.19999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol3367	O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
-2.5	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.23	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.28	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.35	OCHEM	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.23000001907349	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
-2.736666667	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1	mol3368	O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
1.31	IUPAC digitized pKa	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.76	Datawarrior	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.78	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.9	OCHEM	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.75999999	OCHEM	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.79	OCHEM	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.769999980926514	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.790000021457672	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.389999985694885	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.850000023841858	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.639999985694885	QSARToolbox	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
0.84	AttenGpKa training set	1	0	c1ccc([NH2+]c2ccccc2)cc1	c1ccc(Nc2ccccc2)cc1	mol1084	c1ccc(Nc2ccccc2)cc1
8.298	IUPAC digitized pKa	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
8.3	Datawarrior	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
8.3000002	OCHEM	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
8.30000019073486	QSARToolbox	1	0	CC(Nc1ccccc1)=[NH+]c1ccccc1	CC(=Nc1ccccc1)Nc1ccccc1	mol3370	CC(=Nc1ccccc1)Nc1ccccc1
9.6	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(Nc2ccccc2)cc1	[NH-]S(=O)(=O)c1ccc(Nc2ccccc2)cc1	mol3371	NS(=O)(=O)c1ccc(Nc2ccccc2)cc1
2.15	IUPAC digitized pKa	1	0	[NH3+]S(=O)(=O)c1ccc(Nc2ccccc2)cc1,NS(=O)(=O)c1ccc([NH2+]c2ccccc2)cc1	NS(=O)(=O)c1ccc(Nc2ccccc2)cc1	mol3371	NS(=O)(=O)c1ccc(Nc2ccccc2)cc1
2.487	IUPAC digitized pKa	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
2.49	Datawarrior	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
2.49000000953674	QSARToolbox	1	0	CCCOC(=O)c1ccc([NH3+])cc1	CCCOC(=O)c1ccc(N)cc1	mol1085	CCCOC(=O)c1ccc(N)cc1
4.36	IUPAC digitized pKa	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
4.3600001	OCHEM	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
4.3600001335144	QSARToolbox	1	0	CCCc1ccccc1[NH3+]	CCCc1ccccc1N	mol1087	CCCc1ccccc1N
3.06	IUPAC digitized pKa	1	0	C#CC[NH2+]c1ccccc1	C#CCNc1ccccc1	mol3372	C#CCNc1ccccc1
3.0599999	OCHEM	1	0	C#CC[NH2+]c1ccccc1	C#CCNc1ccccc1	mol3372	C#CCNc1ccccc1
3.07	AttenGpKa training set	1	0	C#CC[NH2+]c1ccccc1	C#CCNc1ccccc1	mol3372	C#CCNc1ccccc1
8.43	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.58	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
1.0	IUPAC digitized pKa	2	1	[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.64	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.48	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.51	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.54	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.5100002	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.5799999	OCHEM	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.56	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
1.0	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccccc1[NH3+],Nc1ccccc1S([NH3+])(=O)=O	Nc1ccccc1S(N)(=O)=O	mol3374	Nc1ccccc1S(N)(=O)=O
2.9	IUPAC digitized pKa	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.84	IUPAC digitized pKa	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.87	Datawarrior	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.8699999	OCHEM	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.90000009536743	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83999991416931	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
9.91	AttenGpKa training set	0	-1	Nc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(N)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.058	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.3	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.26	IUPAC digitized pKa	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.02	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.1	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.59	IUPAC digitized pKa	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.43	IUPAC digitized pKa	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.36	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.7	IUPAC digitized pKa	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.58	IUPAC digitized pKa	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.6	Datawarrior	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.11	Datawarrior	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.1099999	OCHEM	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.4300003051758	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.57999992370605	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.29999995231628	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.20000004768372	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.6899995803833	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.4499998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.04999995231628	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
11.8000001907349	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.1999998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.5799999237061	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.09999990463257	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.6999998092651	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.5699996948242	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.1300001144409	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
11.1499996185303	QSARToolbox	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
1.25999999046326	QSARToolbox	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
2.225	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc([NH3+])cc1,Nc1ccc(S([NH3+])(=O)=O)cc1	Nc1ccc(S(N)(=O)=O)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
10.455	AttenGpKa training set	0	-1	Nc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(N)cc1	mol3375	Nc1ccc(S(N)(=O)=O)cc1
4.3	IUPAC digitized pKa	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
4.3000002	OCHEM	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
4.30000019073486	QSARToolbox	1	0	Cc1cc(C)c(C)c([NH3+])c1C	Cc1cc(C)c(C)c(N)c1C	mol3376	Cc1cc(C)c(C)c(N)c1C
2.36	IUPAC digitized pKa	1	0	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[NH3+]	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N	mol1090	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N
2.35999989509583	QSARToolbox	1	0	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1[NH3+]	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N	mol1090	Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N
9.96	IUPAC digitized pKa	0	-1	Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1	Cc1ccccc1Nc1ccc(S([NH-])(=O)=O)cc1	mol3377	Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1
2.04	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+]c1ccc(S(N)(=O)=O)cc1,Cc1ccccc1Nc1ccc(S([NH3+])(=O)=O)cc1	Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1	mol3377	Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1
9.74	IUPAC digitized pKa	0	-1	Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1	Cc1cccc(Nc2ccc(S([NH-])(=O)=O)cc2)c1	mol3378	Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1
2.11	IUPAC digitized pKa	1	0	Cc1cccc([NH2+]c2ccc(S(N)(=O)=O)cc2)c1,Cc1cccc(Nc2ccc(S([NH3+])(=O)=O)cc2)c1	Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1	mol3378	Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1
9.82	IUPAC digitized pKa	0	-1	Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1	Cc1ccc(Nc2ccc(S([NH-])(=O)=O)cc2)cc1	mol3379	Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
2.15	IUPAC digitized pKa	1	0	Cc1ccc(Nc2ccc(S([NH3+])(=O)=O)cc2)cc1,Cc1ccc([NH2+]c2ccc(S(N)(=O)=O)cc2)cc1	Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1	mol3379	Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1
3.49	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
3.2	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
3.5	OCHEM	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
3.49000000953674	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
3.345	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)F)c1	Nc1cccc(C(F)(F)F)c1	mol1091	Nc1cccc(C(F)(F)F)c1
2.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.75	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.6	OCHEM	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.57	Baltruschat ChEMBL	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.5699999332428	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.45000004768372	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
2.746666667	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(F)F)cc1	Nc1ccc(C(F)(F)F)cc1	mol1092	Nc1ccc(C(F)(F)F)cc1
5.94	IUPAC digitized pKa	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
6.11	IUPAC digitized pKa	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.85	IUPAC digitized pKa	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
6.0	Datawarrior	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.86	OCHEM	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.895	OCHEM	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
6.1100001335144	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.8600001335144	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
7.96999979019165	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.94000005722046	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.84999990463257	QSARToolbox	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.985	AttenGpKa training set	1	0	Cc1ccccc1[NH+](C)C	Cc1ccccc1N(C)C	mol1093	Cc1ccccc1N(C)C
5.344	IUPAC digitized pKa	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.22	IUPAC digitized pKa	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.32	Datawarrior	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.34	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.3200002	OCHEM	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.23	OCHEM	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.34000015258789	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.23999977111816	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
8.61999988555908	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.3439998626709	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.21999979019165	QSARToolbox	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.24	AttenGpKa training set	1	0	Cc1cccc([NH+](C)C)c1	Cc1cccc(N(C)C)c1	mol1094	Cc1cccc(N(C)C)c1
5.627	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.612	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.56	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
4.76	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.63	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.5599999	OCHEM	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.6195	OCHEM	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.61999988555908	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
8.52000045776367	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.63000011444092	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
8.38000011444092	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.55999994277954	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.6269998550415	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.61199998855591	QSARToolbox	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
5.5	AttenGpKa training set	1	0	Cc1ccc([NH+](C)C)cc1	Cc1ccc(N(C)C)cc1	mol1096	Cc1ccc(N(C)C)cc1
6.12	IUPAC digitized pKa	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
5.29	IUPAC digitized pKa	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
6.1199999	OCHEM	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
5.3	OCHEM	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
6.11999988555908	QSARToolbox	1	0	C[NH2+]c1c(C)cccc1C	CNc1c(C)cccc1C	mol2414	CNc1c(C)cccc1C
4.38	IUPAC digitized pKa	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.37	IUPAC digitized pKa	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.02	IUPAC digitized pKa	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.3699999	OCHEM	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.375	OCHEM	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.38000011444092	QSARToolbox	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
4.36999988555908	QSARToolbox	1	0	Cc1cc(C)c([NH3+])c(C)c1	Cc1cc(C)c(N)c(C)c1	mol1097	Cc1cc(C)c(N)c(C)c1
5.12	IUPAC digitized pKa	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.15	Datawarrior	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.1500001	OCHEM	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.15000009536743	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
5.11999988555908	QSARToolbox	1	0	Cc1cc([NH3+])cc(C)c1C	Cc1cc(N)cc(C)c1C	mol1098	Cc1cc(N)cc(C)c1C
4.64	IUPAC digitized pKa	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
4.6399999	OCHEM	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
4.6399998664856	QSARToolbox	1	0	C[Si](C)(C)c1cccc([NH3+])c1	C[Si](C)(C)c1cccc(N)c1	mol1099	C[Si](C)(C)c1cccc(N)c1
4.36	IUPAC digitized pKa	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
4.3600001	OCHEM	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
4.3600001335144	QSARToolbox	1	0	C[Si](C)(C)c1ccc([NH3+])cc1	C[Si](C)(C)c1ccc(N)cc1	mol1100	C[Si](C)(C)c1ccc(N)cc1
5.3	IUPAC digitized pKa	1	0	C[Si](C)(C)C[NH2+]c1ccccc1	C[Si](C)(C)CNc1ccccc1	mol2415	C[Si](C)(C)CNc1ccccc1
5.3000002	OCHEM	1	0	C[Si](C)(C)C[NH2+]c1ccccc1	C[Si](C)(C)CNc1ccccc1	mol2415	C[Si](C)(C)CNc1ccccc1
2.26	IUPAC digitized pKa	2	1	C[N+](C)(C)c1cccc([NH3+])c1	C[N+](C)(C)c1cccc(N)c1	mol1101	C[N+](C)(C)c1cccc(N)c1
2.22	IUPAC digitized pKa	2	1	C[N+](C)(C)c1cccc([NH3+])c1	C[N+](C)(C)c1cccc(N)c1	mol1101	C[N+](C)(C)c1cccc(N)c1
1.98	AttenGpKa training set	2	1	C[N+](C)(C)c1cccc([NH3+])c1	C[N+](C)(C)c1cccc(N)c1	mol1101	C[N+](C)(C)c1cccc(N)c1
2.51	IUPAC digitized pKa	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.44	IUPAC digitized pKa	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.50999999046326	QSARToolbox	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.15	AttenGpKa training set	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
4.53	IUPAC digitized pKa	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol3382	CC[N+]([O-])(CC)c1ccccc1
4.53000020980835	QSARToolbox	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol3382	CC[N+]([O-])(CC)c1ccccc1
4.21	IUPAC digitized pKa	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol3383	C[N+](C)([O-])c1ccccc1
4.21000003814697	QSARToolbox	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol3383	C[N+](C)([O-])c1ccccc1
2.6	IUPAC digitized pKa	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
2.5999999	OCHEM	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
2.59999990463257	QSARToolbox	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
2.27	AttenGpKa training set	2	1	C[NH+](C)c1cccc([N+](C)(C)C)c1	CN(C)c1cccc([N+](C)(C)C)c1	mol1104	CN(C)c1cccc([N+](C)(C)C)c1
2.64	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
2.6400001	OCHEM	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
2.64000010490417	QSARToolbox	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
2.34	AttenGpKa training set	2	1	C[NH+](C)c1ccc([N+](C)(C)C)cc1	CN(C)c1ccc([N+](C)(C)C)cc1	mol1105	CN(C)c1ccc([N+](C)(C)C)cc1
4.78	IUPAC digitized pKa	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol3384	Cc1ccccc1[N+](C)(C)[O-]
4.78000020980835	QSARToolbox	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol3384	Cc1ccccc1[N+](C)(C)[O-]
4.32	IUPAC digitized pKa	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol3385	Cc1ccc([N+](C)(C)[O-])cc1
4.32000017166138	QSARToolbox	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol3385	Cc1ccc([N+](C)(C)[O-])cc1
7.982	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.06	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.12	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.03	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.04	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.07	Datawarrior	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.0699997	OCHEM	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.0	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.03999996185303	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.11999988555908	QSARToolbox	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.01	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(O)c1	C[N+](C)(C)c1cccc([O-])c1	mol1831	C[N+](C)(C)c1cccc(O)c1
8.203	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.35	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.34	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.9	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.3	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.21	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.25	Datawarrior	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.0	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.34000015258789	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.30000019073486	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
8.26	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(O)cc1	C[N+](C)(C)c1ccc([O-])cc1	mol1840	C[N+](C)(C)c1ccc(O)cc1
4.1	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc3ccccc3cc12	Nc1cccc2cc3ccccc3cc12	mol1106	Nc1cccc2cc3ccccc3cc12
4.09999990463257	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3cc12	Nc1cccc2cc3ccccc3cc12	mol1106	Nc1cccc2cc3ccccc3cc12
2.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
3.33	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
3.32	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.9	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.8199999332428	QSARToolbox	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.77	AttenGpKa training set	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.88	IUPAC digitized pKa	1	0	Cc1cccc(/N=N/c2ccc([NH3+])cc2)c1,Cc1cccc(/N=[NH+]/c2ccc(N)cc2)c1	Cc1cccc(/N=N/c2ccc(N)cc2)c1	mol3388	Cc1cccc(/N=N/c2ccc(N)cc2)c1
3.04	IUPAC digitized pKa	1	0	Cc1ccc(/N=[NH+]/c2ccc(N)cc2)cc1,Cc1ccc(/N=N/c2ccc([NH3+])cc2)cc1	Cc1ccc(/N=N/c2ccc(N)cc2)cc1	mol3389	Cc1ccc(/N=N/c2ccc(N)cc2)cc1
1.52	IUPAC digitized pKa	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.55	IUPAC digitized pKa	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.42	AttenGpKa training set	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
2.64	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(/N=[NH+]/c2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cccc(C(=O)[O-])c2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cccc(C(=O)O)c2)cc1	CN(C)c1ccc(/N=[NH+]/c2cccc(C(=O)O)c2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cccc(C(=O)[O-])c2)cc1,CN(C)c1ccc(/[NH+]=N/c2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cccc(C(=O)[O-])c2)cc1,C[NH+](C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2cccc(C(=O)[O-])c2)cc1	mol3391	CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1
2.35	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(C(=O)O)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)O)cc2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(C(=O)[O-])cc2)cc1	C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)cc1	mol3392	CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1
8.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1/[NH+]=N/c1ccc([O-])cc1,O=C([O-])c1ccccc1/N=N/c1ccc(O)cc1,O=C(O)c1ccccc1/N=N/c1ccc([O-])cc1,O=C([O-])c1ccccc1/N=[NH+]/c1ccc([O-])cc1	O=C([O-])c1ccccc1/N=N/c1ccc([O-])cc1	mol3393	O=C(O)c1ccccc1/N=N/c1ccc(O)cc1
3.66000008583069	QSARToolbox	1	0	O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=N/c1ccc([O-])cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1	mol3393	O=C(O)c1ccccc1/N=N/c1ccc(O)cc1
-1.26	AttenGpKa training set	2	1	O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)cc1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1	mol3393	O=C(O)c1ccccc1/N=N/c1ccc(O)cc1
7.9	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(/N=N/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=C([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	O=C([O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol3394	O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
-1.64	AttenGpKa training set	2	1	O=C(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1	O=C(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,O=C(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1	mol3394	O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
3.299	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.226	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.122	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
-1.3	IUPAC digitized pKa	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.5	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.29	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
2.85	Datawarrior	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.375	AttenGpKa training set	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
-4.37	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.4	IUPAC digitized pKa	1	0	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	C[NH+](C)c1ccc(/N=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	mol3399	CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
8.6	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc(/N=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol3399	CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
-1.81	AttenGpKa training set	2	1	C[NH+](C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	mol3399	CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
8.2	IUPAC digitized pKa	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
8.44	Datawarrior	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
8.19999980926514	QSARToolbox	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
-0.93	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2)cc1,Oc1ccc(/N=[NH+]/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
8.396666667	AttenGpKa training set	0	-1	Oc1ccc(/N=N/c2ccccc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1	[O-]c1ccc(/N=N/c2ccccc2)cc1	mol1109	Oc1ccc(/N=N/c2ccccc2)cc1
9.1	IUPAC digitized pKa	0	-1	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
8.2	Hunt	0	-1	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
9.10000038146973	QSARToolbox	0	-1	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
-1.3	AttenGpKa training set	2	1	Cc1cc(C)c(/[NH+]=[NH+]/c2c(C)cc(O)cc2C)c(C)c1	Cc1cc(C)c(/[NH+]=[NH+]/c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(/N=[NH+]/c2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(/[NH+]=N/c2c(C)cc(O)cc2C)c(C)c1	mol1110	Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1
-3.47	IUPAC digitized pKa	2	1	O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3405	O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1
-3.4	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3405	O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1
11.6	IUPAC digitized pKa	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.8	Datawarrior	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.3	OCHEM	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.8000001907349	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.6000003814697	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
11.4099998474121	QSARToolbox	1	0	NC(=[NH2+])c1ccccc1	N=C(N)c1ccccc1	mol3407	N=C(N)c1ccccc1
10.96	IUPAC digitized pKa	1	0	C[C@](O)(C(N)=[NH2+])c1ccccc1	C[C@](O)(C(=N)N)c1ccccc1	mol3408	CC(O)(C(=N)N)c1ccccc1
12.72	IUPAC digitized pKa	0	-1	C[C@](O)(C(=N)N)c1ccccc1	C[C@](O)(C(=[N-])N)c1ccccc1	mol3408	CC(O)(C(=N)N)c1ccccc1
10.82	IUPAC digitized pKa	1	0	NC(=[NH2+])[C@H](O)c1ccccc1	N=C(N)[C@H](O)c1ccccc1	mol3409	N=C(N)C(O)c1ccccc1
12.52	IUPAC digitized pKa	0	-1	N=C(N)[C@H](O)c1ccccc1	[N-]=C(N)[C@H](O)c1ccccc1	mol3409	N=C(N)C(O)c1ccccc1
11.1	OCHEM	1	0	NC(=[NH2+])[C@H](O)c1ccccc1	N=C(N)[C@H](O)c1ccccc1	mol3409	N=C(N)C(O)c1ccccc1
11.06	IUPAC digitized pKa	1	0	CC[C@@](O)(C(N)=[NH2+])c1ccccc1	CC[C@@](O)(C(=N)N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
12.86	IUPAC digitized pKa	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
11.4	OCHEM	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
11.6000003814697	QSARToolbox	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
12.8599996566772	QSARToolbox	0	-1	CC[C@@](O)(C(=N)N)c1ccccc1	CC[C@@](O)(C(=[N-])N)c1ccccc1	mol3410	CCC(O)(C(=N)N)c1ccccc1
9.79	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CCc1ccccc1	C[C@H](N)CCc1ccccc1	mol3411	CC(N)CCc1ccccc1
9.78	Datawarrior	1	0	C[C@H]([NH3+])CCc1ccccc1	C[C@H](N)CCc1ccccc1	mol3411	CC(N)CCc1ccccc1
9.7799997	OCHEM	1	0	C[C@H]([NH3+])CCc1ccccc1	C[C@H](N)CCc1ccccc1	mol3411	CC(N)CCc1ccccc1
9.14	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CCc1ccc(O)cc1	C[C@H](N)CCc1ccc(O)cc1,C[C@H]([NH3+])CCc1ccc([O-])cc1	mol3412	CC(N)CCc1ccc(O)cc1
9.1400003	OCHEM	1	0	C[C@H]([NH3+])CCc1ccc(O)cc1	C[C@H](N)CCc1ccc(O)cc1,C[C@H]([NH3+])CCc1ccc([O-])cc1	mol3412	CC(N)CCc1ccc(O)cc1
10.36	IUPAC digitized pKa	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
10.39	Datawarrior	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
10.5	OCHEM	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
10.4	AttenGpKa training set	1	0	[NH3+]CCCCc1ccccc1	NCCCCc1ccccc1	mol122	NCCCCc1ccccc1
9.08	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.59	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.35	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.36	Datawarrior	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.83	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.3599997	OCHEM	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol3413	CC(N)c1ccccc1
9.96	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.84	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.83	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.79	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.86	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.78	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.88	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.89	Datawarrior	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.8900003	OCHEM	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.835	OCHEM	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.08	Baltruschat ChEMBL	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
9.826666667	AttenGpKa training set	1	0	[NH3+]CCc1ccccc1	NCCc1ccccc1	mol2083	NCCc1ccccc1
8.93	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
8.92	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
8.87	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.63	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.89	Datawarrior	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.0	OCHEM	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
9.84	OCHEM	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.8900003	OCHEM	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
8.925	OCHEM	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
8.9	Baltruschat ChEMBL	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.6000003814697	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.86999988555908	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.6300001144409	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
8.92000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.3900003433228	QSARToolbox	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
9.09000015258789	QSARToolbox	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
10.52	AttenGpKa training set	0	-1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
11.98	AttenGpKa training set	-1	-2	NCCc1ccc(O)c([O-])c1,NCCc1ccc([O-])c(O)c1,[NH3+]CCc1ccc([O-])c([O-])c1	NCCc1ccc([O-])c([O-])c1	mol1111	NCCc1ccc(O)c(O)c1
9.05	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)c(O)c1	[NH3+]CCc1ccc(O)c([O-])c1,NCCc1ccc(O)c(O)c1,[NH3+]CCc1ccc([O-])c(O)c1	mol1111	NCCc1ccc(O)c(O)c1
9.22	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.77	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.53	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.78	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.3	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.9	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.74	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.52	IUPAC digitized pKa	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.39	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.84	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.45	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.39	Datawarrior	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.42	Datawarrior	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.4200001	OCHEM	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.9200001	OCHEM	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.7	OCHEM	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.5200004577637	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
10.7799997329712	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.52999973297119	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
10.8999996185303	QSARToolbox	0	-1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	NCCc1ccc([O-])cc1	mol1836	NCCc1ccc(O)cc1
9.30000019073486	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
9.62	AttenGpKa training set	1	0	[NH3+]CCc1ccc(O)cc1	[NH3+]CCc1ccc([O-])cc1,NCCc1ccc(O)cc1	mol1836	NCCc1ccc(O)cc1
8.42	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3414	CCC(N)C(O)c1ccc(O)c(O)c1
5.57999992370606	QSARToolbox	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3414	CCC(N)C(O)c1ccc(O)c(O)c1
8.42000007629395	QSARToolbox	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3414	CCC(N)C(O)c1ccc(O)c(O)c1
8.67	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](O)c1cccc(O)c1	NC[C@@H](O)c1cccc(O)c1,[NH3+]C[C@@H](O)c1cccc([O-])c1	mol3417	NCC(O)c1cccc(O)c1
9.56	IUPAC digitized pKa	0	-1	NC[C@@H](O)c1cccc(O)c1,[NH3+]C[C@@H](O)c1cccc([O-])c1	NC[C@@H](O)c1cccc([O-])c1	mol3417	NCC(O)c1cccc(O)c1
9.63	IUPAC digitized pKa	0	-1	NC[C@@H](O)c1cccc(O)c1,[NH3+]C[C@@H](O)c1cccc([O-])c1	NC[C@@H](O)c1cccc([O-])c1	mol3417	NCC(O)c1cccc(O)c1
9.5	OCHEM	0	-1	NC[C@@H](O)c1cccc(O)c1,[NH3+]C[C@@H](O)c1cccc([O-])c1	NC[C@@H](O)c1cccc([O-])c1	mol3417	NCC(O)c1cccc(O)c1
8.81	IUPAC digitized pKa	1	0	[NH3+]C[C@H](O)c1ccc(O)cc1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	mol3418	NCC(O)c1ccc(O)cc1
9.53	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol3418	NCC(O)c1ccc(O)cc1
9.7	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol3418	NCC(O)c1ccc(O)cc1
9.57	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol3418	NCC(O)c1ccc(O)cc1
9.66	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol3418	NCC(O)c1ccc(O)cc1
9.549999	OCHEM	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol3418	NCC(O)c1ccc(O)cc1
5.2	IUPAC digitized pKa	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.32	Datawarrior	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.3200002	OCHEM	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.23999977111816	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.40000009536743	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.19999980926514	QSARToolbox	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
5.24	AttenGpKa training set	1	0	NC(Cc1ccccc1)=[NH+]O	NC(Cc1ccccc1)=NO	mol3419	NC(Cc1ccccc1)=NO
4.95	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.79	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
5.1	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
11.83	IUPAC digitized pKa	0	-1	NC(=NO)c1ccccc1	NC(=N[O-])c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.97	Datawarrior	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.9699998	OCHEM	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.82000017166138	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.98999977111816	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
5.09999990463257	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.94999980926514	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.78999996185303	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
12.36	AttenGpKa training set	0	-1	NC(=NO)c1ccccc1	NC(=N[O-])c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.85	AttenGpKa training set	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
3.99	IUPAC digitized pKa	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
4.03	Datawarrior	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
4.0300002	OCHEM	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
4.03000020980835	QSARToolbox	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
3.99000000953674	QSARToolbox	1	0	Cc1ccccc1C(N)=[NH+]O	Cc1ccccc1C(N)=NO	mol3421	Cc1ccccc1C(N)=NO
5.1	IUPAC digitized pKa	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
5.14	Datawarrior	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
5.1399999	OCHEM	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
5.1399998664856	QSARToolbox	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
5.09999990463257	QSARToolbox	1	0	Cc1ccc(C(N)=[NH+]O)cc1	Cc1ccc(C(N)=NO)cc1	mol3422	Cc1ccc(C(N)=NO)cc1
9.6	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
4.22	IUPAC digitized pKa	2	1	CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.6000004	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
4.21999979019165	QSARToolbox	2	1	CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(N)c1,CC(C)NC[C@H](O)c1cccc([NH3+])c1	CC(C)NC[C@H](O)c1cccc(N)c1	mol3423	CC(C)NCC(O)c1cccc(N)c1
9.44	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])[C@H](O)c1ccccc1	C[C@@H](N)[C@H](O)c1ccccc1	mol3424	CC(N)C(O)c1ccccc1
8.8100004	OCHEM	1	0	C[C@@H]([NH3+])[C@H](O)c1ccccc1	C[C@@H](N)[C@H](O)c1ccccc1	mol3424	CC(N)C(O)c1ccccc1
9.4399995803833	QSARToolbox	1	0	C[C@@H]([NH3+])[C@H](O)c1ccccc1	C[C@@H](N)[C@H](O)c1ccccc1	mol3424	CC(N)C(O)c1ccccc1
8.45	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.85	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.75	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
9.75	IUPAC digitized pKa	0	-1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	C[C@@H](N)[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c([O-])c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.8	OCHEM	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.44999980926514	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.85000038146973	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.475	AttenGpKa training set	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol3425	CC(N)C(O)c1ccc(O)c(O)c1
8.7	IUPAC digitized pKa	1	0	C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@H](N)[C@@H](O)c1ccc(O)cc1,C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1	mol3426	CC(N)C(O)c1ccc(O)cc1
8.6899996	OCHEM	1	0	C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@H](N)[C@@H](O)c1ccc(O)cc1,C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1	mol3426	CC(N)C(O)c1ccc(O)cc1
8.69999980926514	QSARToolbox	1	0	C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@H](N)[C@@H](O)c1ccc(O)cc1,C[C@H]([NH3+])[C@@H](O)c1ccc([O-])cc1	mol3426	CC(N)C(O)c1ccc(O)cc1
10.38	IUPAC digitized pKa	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
10.27	IUPAC digitized pKa	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
9.94	Datawarrior	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
9.9399996	OCHEM	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
8.9	OCHEM	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
10.325	OCHEM	1	0	C[C@@H](C[NH3+])c1ccccc1	C[C@@H](CN)c1ccccc1	mol3427	CC(CN)c1ccccc1
10.36	IUPAC digitized pKa	1	0	C[Si](C)(C[NH3+])c1ccccc1	C[Si](C)(CN)c1ccccc1	mol1118	C[Si](C)(CN)c1ccccc1
10.45	Datawarrior	1	0	C[Si](C)(C[NH3+])c1ccccc1	C[Si](C)(CN)c1ccccc1	mol1118	C[Si](C)(CN)c1ccccc1
10.13	IUPAC digitized pKa	1	0	CC(C)(C[NH3+])c1ccccc1	CC(C)(CN)c1ccccc1	mol1119	CC(C)(CN)c1ccccc1
10.03	IUPAC digitized pKa	1	0	CC(C)(C[NH3+])c1ccccc1	CC(C)(CN)c1ccccc1	mol1119	CC(C)(CN)c1ccccc1
9.99	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CCCc1ccccc1	C[C@@H](N)CCCc1ccccc1	mol3428	CC(N)CCCc1ccccc1
9.9899998	OCHEM	1	0	C[C@@H]([NH3+])CCCc1ccccc1	C[C@@H](N)CCCc1ccccc1	mol3428	CC(N)CCCc1ccccc1
10.44	IUPAC digitized pKa	1	0	[NH3+]CCCCCc1ccccc1	NCCCCCc1ccccc1	mol2085	NCCCCCc1ccccc1
10.51	Datawarrior	1	0	[NH3+]CCCCCc1ccccc1	NCCCCCc1ccccc1	mol2085	NCCCCCc1ccccc1
10.49	AttenGpKa training set	1	0	[NH3+]CCCCCc1ccccc1	NCCCCCc1ccccc1	mol2085	NCCCCCc1ccccc1
9.4	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CCCc1ccc(O)cc1	C[C@H]([NH3+])CCCc1ccc([O-])cc1,C[C@H](N)CCCc1ccc(O)cc1	mol3429	CC(N)CCCc1ccc(O)cc1
9.3999996	OCHEM	1	0	C[C@H]([NH3+])CCCc1ccc(O)cc1	C[C@H]([NH3+])CCCc1ccc([O-])cc1,C[C@H](N)CCCc1ccc(O)cc1	mol3429	CC(N)CCCc1ccc(O)cc1
8.8	IUPAC digitized pKa	1	0	[NH3+]C(CCc1ccccc1)CCc1ccccc1	NC(CCc1ccccc1)CCc1ccccc1	mol1120	NC(CCc1ccccc1)CCc1ccccc1
8.0	IUPAC digitized pKa	1	0	[NH3+]C(Cc1ccccc1)Cc1ccccc1	NC(Cc1ccccc1)Cc1ccccc1	mol1121	NC(Cc1ccccc1)Cc1ccccc1
10.13	IUPAC digitized pKa	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
10.03	IUPAC digitized pKa	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
9.77	IUPAC digitized pKa	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
9.98	IUPAC digitized pKa	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
9.93	IUPAC digitized pKa	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
9.9	Datawarrior	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
9.8999996	OCHEM	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
10.08	OCHEM	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3430	CC(N)Cc1ccccc1
10.16	IUPAC digitized pKa	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
10.27	Datawarrior	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
10.39	OCHEM	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
10.2	AttenGpKa training set	1	0	[NH3+]CCCc1ccccc1	NCCCc1ccccc1	mol2088	NCCCc1ccccc1
9.6	IUPAC digitized pKa	1	0	COc1ccc(C[C@H](C)[NH3+])cc1OC	COc1ccc(C[C@H](C)N)cc1OC	mol3431	COc1ccc(CC(C)N)cc1OC
9.6000004	OCHEM	1	0	COc1ccc(C[C@H](C)[NH3+])cc1OC	COc1ccc(C[C@H](C)N)cc1OC	mol3431	COc1ccc(CC(C)N)cc1OC
9.31	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])Cc1ccc(O)cc1	C[C@@H]([NH3+])Cc1ccc([O-])cc1,C[C@@H](N)Cc1ccc(O)cc1	mol3432	CC(N)Cc1ccc(O)cc1
9.3	Datawarrior	1	0	C[C@@H]([NH3+])Cc1ccc(O)cc1	C[C@@H]([NH3+])Cc1ccc([O-])cc1,C[C@@H](N)Cc1ccc(O)cc1	mol3432	CC(N)Cc1ccc(O)cc1
9.3000002	OCHEM	1	0	C[C@@H]([NH3+])Cc1ccc(O)cc1	C[C@@H]([NH3+])Cc1ccc([O-])cc1,C[C@@H](N)Cc1ccc(O)cc1	mol3432	CC(N)Cc1ccc(O)cc1
9.53	IUPAC digitized pKa	1	0	COc1ccc(C[C@H](C)[NH3+])cc1	COc1ccc(C[C@H](C)N)cc1	mol3433	COc1ccc(CC(C)N)cc1
9.5299997	OCHEM	1	0	COc1ccc(C[C@H](C)[NH3+])cc1	COc1ccc(C[C@H](C)N)cc1	mol3433	COc1ccc(CC(C)N)cc1
9.67	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	C[C@@H](N)Cc1ccc2c(c1)OCO2	mol3434	CC(N)Cc1ccc2c(c1)OCO2
9.6700001	OCHEM	1	0	C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	C[C@@H](N)Cc1ccc2c(c1)OCO2	mol3434	CC(N)Cc1ccc2c(c1)OCO2
7.8	IUPAC digitized pKa	1	0	C[NH+](CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1	CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1	mol3435	CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1
9.16	IUPAC digitized pKa	1	0	CC[C@H](OC(=O)c1ccccc1)C(N(C)C)[NH+](C)C	CC[C@H](OC(=O)c1ccccc1)C(N(C)C)N(C)C	mol3436	CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C
8.12	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Br)cc1	CCN(CC)CCOC(=O)c1ccc(Br)cc1	mol1127	CCN(CC)CCOC(=O)c1ccc(Br)cc1
6.07999992370606	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Br)cc1	CCN(CC)CCOC(=O)c1ccc(Br)cc1	mol1127	CCN(CC)CCOC(=O)c1ccc(Br)cc1
8.11	IUPAC digitized pKa	1	0	CCCCOc1cccc(C(=O)OCC[NH+](CC)CC)c1	CCCCOc1cccc(C(=O)OCCN(CC)CC)c1	mol3437	CCCCOc1cccc(C(=O)OCCN(CC)CC)c1
8.3	IUPAC digitized pKa	1	0	CCCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)cc1	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1	mol3438	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1
6.73999977111816	QSARToolbox	1	0	CCCCOc1ccc(C(=O)OCC[NH+]2CCCCC2)cc1	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1	mol3438	CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1
-2.58	IUPAC digitized pKa	1	0	""	NC(=O)c1ccc([N+](=O)[O-])cc1	mol3441	NC(=O)c1ccc([N+](=O)[O-])cc1
-3.276666667	AttenGpKa training set	1	0	""	NC(=O)c1ccc([N+](=O)[O-])cc1	mol3441	NC(=O)c1ccc([N+](=O)[O-])cc1
8.08	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1	CCN(CC)CCOC(=O)c1ccc(Cl)cc1	mol1128	CCN(CC)CCOC(=O)c1ccc(Cl)cc1
6.11999988555908	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1	CCN(CC)CCOC(=O)c1ccc(Cl)cc1	mol1128	CCN(CC)CCOC(=O)c1ccc(Cl)cc1
10.6	IUPAC digitized pKa	1	0	NC(=[NH2+])Nc1ccc(Cl)cc1	N=C(N)Nc1ccc(Cl)cc1	mol3442	N=C(N)Nc1ccc(Cl)cc1
10.5	IUPAC digitized pKa	1	0	NC(=[NH2+])Nc1ccc(Cl)cc1	N=C(N)Nc1ccc(Cl)cc1	mol3442	N=C(N)Nc1ccc(Cl)cc1
10.9	OCHEM	1	0	NC(=[NH2+])Nc1ccc(Cl)cc1	N=C(N)Nc1ccc(Cl)cc1	mol3442	N=C(N)Nc1ccc(Cl)cc1
5.59	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	N=C(c1ccccc1)c1ccccc1Cl	mol3443	N=C(c1ccccc1)c1ccccc1Cl
5.5900002	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	N=C(c1ccccc1)c1ccccc1Cl	mol3443	N=C(c1ccccc1)c1ccccc1Cl
5.9	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	N=C(c1ccccc1)c1ccccc1Cl	mol3443	N=C(c1ccccc1)c1ccccc1Cl
6.0	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	N=C(c1ccccc1)c1ccccc1Cl	mol3443	N=C(c1ccccc1)c1ccccc1Cl
5.69	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1cccc(Cl)c1	N=C(c1ccccc1)c1cccc(Cl)c1	mol3444	N=C(c1ccccc1)c1cccc(Cl)c1
5.6900001	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1cccc(Cl)c1	N=C(c1ccccc1)c1cccc(Cl)c1	mol3444	N=C(c1ccccc1)c1cccc(Cl)c1
12.6	IUPAC digitized pKa	1	0	CN(C(N)=[NH2+])c1ccc(Cl)cc1	CN(C(=N)N)c1ccc(Cl)cc1	mol3445	CN(C(=N)N)c1ccc(Cl)cc1
12.6000003814697	QSARToolbox	1	0	CN(C(N)=[NH2+])c1ccc(Cl)cc1	CN(C(=N)N)c1ccc(Cl)cc1	mol3445	CN(C(=N)N)c1ccc(Cl)cc1
10.85	IUPAC digitized pKa	1	0	CNC(=[NH2+])Nc1ccc(Cl)cc1	CNC(=N)Nc1ccc(Cl)cc1	mol3446	CNC(=N)Nc1ccc(Cl)cc1
11.15	OCHEM	1	0	CNC(=[NH2+])Nc1ccc(Cl)cc1	CNC(=N)Nc1ccc(Cl)cc1	mol3446	CNC(=N)Nc1ccc(Cl)cc1
7.23	IUPAC digitized pKa	1	0	C[C@@H](Cc1ccccc1)[NH2+]CCC#N	C[C@@H](Cc1ccccc1)NCCC#N	mol3448	CC(Cc1ccccc1)NCCC#N
7.23000001907349	QSARToolbox	1	0	C[C@@H](Cc1ccccc1)[NH2+]CCC#N	C[C@@H](Cc1ccccc1)NCCC#N	mol3448	CC(Cc1ccccc1)NCCC#N
6.7	IUPAC digitized pKa	1	0	c1ccc(CC[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3449	c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1
7.2	IUPAC digitized pKa	1	0	c1ccc(CCC[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1	mol1132	c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1
9.58	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(C)(C)COC(=O)c1ccccc1	CCN(CC)CC(C)(C)COC(=O)c1ccccc1	mol3450	CCN(CC)CC(C)(C)COC(=O)c1ccccc1
9.57999992370606	QSARToolbox	1	0	CC[NH+](CC)CC(C)(C)COC(=O)c1ccccc1	CCN(CC)CC(C)(C)COC(=O)c1ccccc1	mol3450	CCN(CC)CC(C)(C)COC(=O)c1ccccc1
9.71	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCOC(=O)C=Cc1ccccc1	CCN(CC)CCCOC(=O)C=Cc1ccccc1	mol3451	CCN(CC)CCCOC(=O)C=Cc1ccccc1
9.71000003814697	QSARToolbox	1	0	CC[NH+](CC)CCCOC(=O)C=Cc1ccccc1	CCN(CC)CCCOC(=O)C=Cc1ccccc1	mol3451	CCN(CC)CCCOC(=O)C=Cc1ccccc1
8.87	IUPAC digitized pKa	1	0	C[C@H](CO)[NH2+]CCc1ccc(O)c(O)c1	C[C@H](CO)[NH2+]CCc1ccc([O-])c(O)c1,C[C@H](CO)[NH2+]CCc1ccc(O)c([O-])c1,C[C@H](CO)NCCc1ccc(O)c(O)c1	mol3452	CC(CO)NCCc1ccc(O)c(O)c1
8.72	IUPAC digitized pKa	1	0	C[C@H](CO)[NH2+]CCc1ccc(O)c(O)c1	C[C@H](CO)[NH2+]CCc1ccc([O-])c(O)c1,C[C@H](CO)[NH2+]CCc1ccc(O)c([O-])c1,C[C@H](CO)NCCc1ccc(O)c(O)c1	mol3452	CC(CO)NCCc1ccc(O)c(O)c1
9.87	IUPAC digitized pKa	0	-1	C[C@H](CO)[NH2+]CCc1ccc([O-])c(O)c1,C[C@H](CO)[NH2+]CCc1ccc(O)c([O-])c1,C[C@H](CO)NCCc1ccc(O)c(O)c1	C[C@H](CO)NCCc1ccc([O-])c(O)c1,C[C@H](CO)NCCc1ccc(O)c([O-])c1,C[C@H](CO)[NH2+]CCc1ccc([O-])c([O-])c1	mol3452	CC(CO)NCCc1ccc(O)c(O)c1
8.57	IUPAC digitized pKa	1	0	C[C@H](CO)[NH2+]CCc1ccc(O)c(O)c1	C[C@H](CO)[NH2+]CCc1ccc([O-])c(O)c1,C[C@H](CO)[NH2+]CCc1ccc(O)c([O-])c1,C[C@H](CO)NCCc1ccc(O)c(O)c1	mol3452	CC(CO)NCCc1ccc(O)c(O)c1
8.91	IUPAC digitized pKa	1	0	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
8.85	IUPAC digitized pKa	1	0	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
10.0	IUPAC digitized pKa	0	-1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c([O-])c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
8.88	OCHEM	1	0	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
8.85000038146973	QSARToolbox	1	0	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol3453	CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1
8.89	IUPAC digitized pKa	0	-1	Oc1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1O,[O-]c1cc([C@@H](O)C[NH2+]c2ccccc2)ccc1O	[O-]c1cc([C@@H](O)CNc2ccccc2)ccc1O,[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1[O-]	mol3454	Oc1ccc(C(O)CNc2ccccc2)cc1O
8.85	IUPAC digitized pKa	0	-1	Oc1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1O,[O-]c1cc([C@@H](O)C[NH2+]c2ccccc2)ccc1O	[O-]c1cc([C@@H](O)CNc2ccccc2)ccc1O,[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1[O-]	mol3454	Oc1ccc(C(O)CNc2ccccc2)cc1O
10.03	IUPAC digitized pKa	-1	-2	[O-]c1cc([C@@H](O)CNc2ccccc2)ccc1O,[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1[O-]	[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1[O-]	mol3454	Oc1ccc(C(O)CNc2ccccc2)cc1O
5.0	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1ccc(O)cc1O	[NH2+]=C(c1ccccc1)c1ccc([O-])cc1O,[NH2+]=C(c1ccccc1)c1ccc(O)cc1[O-],N=C(c1ccccc1)c1ccc(O)cc1O	mol3455	N=C(c1ccccc1)c1ccc(O)cc1O
9.3	OCHEM	0	-1	[NH2+]=C(c1ccccc1)c1ccc([O-])cc1O,[NH2+]=C(c1ccccc1)c1ccc(O)cc1[O-],N=C(c1ccccc1)c1ccc(O)cc1O	[NH2+]=C(c1ccccc1)c1ccc([O-])cc1[O-],N=C(c1ccccc1)c1ccc(O)cc1[O-],N=C(c1ccccc1)c1ccc([O-])cc1O	mol3455	N=C(c1ccccc1)c1ccc(O)cc1O
6.75	IUPAC digitized pKa	1	0	Cc1cc(O)cc(O)c1C(=[NH2+])c1ccccc1	Cc1cc(O)cc([O-])c1C(=[NH2+])c1ccccc1,Cc1cc(O)cc(O)c1C(=N)c1ccccc1,Cc1cc([O-])cc(O)c1C(=[NH2+])c1ccccc1	mol3456	Cc1cc(O)cc(O)c1C(=N)c1ccccc1
8.78	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.86	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.9	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
10.61	IUPAC digitized pKa	0	-1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	CNCCc1ccc([O-])c(O)c1,CNCCc1ccc(O)c([O-])c1,C[NH2+]CCc1ccc([O-])c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.84	Datawarrior	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
10.5	OCHEM	0	-1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	CNCCc1ccc([O-])c(O)c1,CNCCc1ccc(O)c([O-])c1,C[NH2+]CCc1ccc([O-])c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.8400002	OCHEM	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
10.6	OCHEM	0	-1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	CNCCc1ccc([O-])c(O)c1,CNCCc1ccc(O)c([O-])c1,C[NH2+]CCc1ccc([O-])c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.89999961853027	QSARToolbox	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
8.85999965667725	QSARToolbox	1	0	C[NH2+]CCc1ccc(O)c(O)c1	CNCCc1ccc(O)c(O)c1,C[NH2+]CCc1ccc([O-])c(O)c1,C[NH2+]CCc1ccc(O)c([O-])c1	mol1138	CNCCc1ccc(O)c(O)c1
9.81	IUPAC digitized pKa	1	0	C[NH2+][C@H](C)Cc1ccc(OC)c(OC)c1	CN[C@H](C)Cc1ccc(OC)c(OC)c1	mol3457	CNC(C)Cc1ccc(OC)c(OC)c1
9.8	Datawarrior	1	0	C[NH2+][C@H](C)Cc1ccc(OC)c(OC)c1	CN[C@H](C)Cc1ccc(OC)c(OC)c1	mol3457	CNC(C)Cc1ccc(OC)c(OC)c1
9.8000002	OCHEM	1	0	C[NH2+][C@H](C)Cc1ccc(OC)c(OC)c1	CN[C@H](C)Cc1ccc(OC)c(OC)c1	mol3457	CNC(C)Cc1ccc(OC)c(OC)c1
9.56	IUPAC digitized pKa	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.76	IUPAC digitized pKa	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.3	Datawarrior	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.2	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.5133333	OCHEM	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.30000019073486	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.19999980926514	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol3458	CC(C(O)c1ccccc1)N(C)C
9.4	IUPAC digitized pKa	1	0	C[C@H](Cc1ccccc1)[NH+](C)C	C[C@H](Cc1ccccc1)N(C)C	mol3459	CC(Cc1ccccc1)N(C)C
9.3999996	OCHEM	1	0	C[C@H](Cc1ccccc1)[NH+](C)C	C[C@H](Cc1ccccc1)N(C)C	mol3459	CC(Cc1ccccc1)N(C)C
9.48	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.44	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.4799995	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.4	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.47999954223633	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
9.4399995803833	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(F)c1	CC(C)NC[C@@H](O)c1cccc(F)c1	mol3460	CC(C)NCC(O)c1cccc(F)c1
3.03	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.45	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
2.97	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.05	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.52	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02	Datawarrior	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02999997138977	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
10.9399995803833	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.29999995231628	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
2.97000002861023	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.44	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.093333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
8.86	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.89	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
9.84	Datawarrior	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.77	Datawarrior	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
9.8	OCHEM	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
9.8400002	OCHEM	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.7700005	OCHEM	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.875	OCHEM	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.85999965667725	QSARToolbox	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.62	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1cccc(O)c1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
10.45	AttenGpKa training set	0	-1	CNC[C@@H](O)c1cccc(O)c1,C[NH2+]C[C@@H](O)c1cccc([O-])c1	CNC[C@@H](O)c1cccc([O-])c1	mol3463	CNCC(O)c1cccc(O)c1
8.9	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.62	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.59	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.71	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.61	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.7	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.55	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.79	IUPAC digitized pKa	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.6	OCHEM	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.76	OCHEM	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.89999961853027	QSARToolbox	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.71000003814697	QSARToolbox	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.78999996185303	QSARToolbox	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
8.89	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1ccc(O)cc1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	mol3464	CNCC(O)c1ccc(O)cc1
9.57	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.78	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.17	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
10.25	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
9.031	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)cc1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
10.176	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])cc1,CC(C)NC[C@@H](O)c1ccc(O)cc1	CC(C)NC[C@@H](O)c1ccc([O-])cc1	mol3465	CC(C)NCC(O)c1ccc(O)cc1
5.0	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1ccccc1O	N=C(c1ccccc1)c1ccccc1O,[NH2+]=C(c1ccccc1)c1ccccc1[O-]	mol3466	N=C(c1ccccc1)c1ccccc1O
9.0	QSARToolbox	1	0	[NH2+]=C(c1ccccc1)c1ccccc1O	N=C(c1ccccc1)c1ccccc1O,[NH2+]=C(c1ccccc1)c1ccccc1[O-]	mol3466	N=C(c1ccccc1)c1ccccc1O
7.08	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol3467	N=C(c1ccccc1)c1cccc(O)c1
6.92	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol3467	N=C(c1ccccc1)c1cccc(O)c1
6.9200001	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol3467	N=C(c1ccccc1)c1cccc(O)c1
7.0	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol3467	N=C(c1ccccc1)c1cccc(O)c1
6.45	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1ccc(O)cc1	N=C(c1ccccc1)c1ccc(O)cc1,[NH2+]=C(c1ccccc1)c1ccc([O-])cc1	mol3468	N=C(c1ccccc1)c1ccc(O)cc1
6.4499998	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccc(O)cc1	N=C(c1ccccc1)c1ccc(O)cc1,[NH2+]=C(c1ccccc1)c1ccc([O-])cc1	mol3468	N=C(c1ccccc1)c1ccc(O)cc1
7.85	OCHEM	0	-1	N=C(c1ccccc1)c1ccc(O)cc1,[NH2+]=C(c1ccccc1)c1ccc([O-])cc1	N=C(c1ccccc1)c1ccc([O-])cc1	mol3468	N=C(c1ccccc1)c1ccc(O)cc1
5.99	IUPAC digitized pKa	1	0	COc1cc(O)ccc1C(=[NH2+])c1ccccc1	COc1cc(O)ccc1C(=N)c1ccccc1,COc1cc([O-])ccc1C(=[NH2+])c1ccccc1	mol3469	COc1cc(O)ccc1C(=N)c1ccccc1
5.9899998	OCHEM	1	0	COc1cc(O)ccc1C(=[NH2+])c1ccccc1	COc1cc(O)ccc1C(=N)c1ccccc1,COc1cc([O-])ccc1C(=[NH2+])c1ccccc1	mol3469	COc1cc(O)ccc1C(=N)c1ccccc1
7.64	IUPAC digitized pKa	1	0	CC(C)[NH2+]CC(=O)c1ccc(O)cc1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.53	IUPAC digitized pKa	1	0	CC(C)[NH2+]CC(=O)c1ccc(O)cc1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
9.58	IUPAC digitized pKa	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.56	Datawarrior	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.5599999	OCHEM	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
9.5799999	OCHEM	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.53	Hunt	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.585	OCHEM	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
7.53000020980835	QSARToolbox	0	-1	CC(C)NCC(=O)c1ccc(O)cc1,CC(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)NCC(=O)c1ccc([O-])cc1	mol1145	CC(C)NCC(=O)c1ccc(O)cc1
9.7	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.49	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
10.75	IUPAC digitized pKa	0	-1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	CC(C)NCCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.59	Datawarrior	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.5900002	OCHEM	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.594999	OCHEM	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.48999977111816	QSARToolbox	1	0	CC(C)[NH2+]CCc1ccc(O)cc1	CC(C)NCCc1ccc(O)cc1,CC(C)[NH2+]CCc1ccc([O-])cc1	mol2422	CC(C)NCCc1ccc(O)cc1
9.31	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.44	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.37	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.3100004	OCHEM	1	0	C[NH2+]C[C@@H](O)c1ccccc1	CNC[C@@H](O)c1ccccc1	mol3470	CNCC(O)c1ccccc1
9.36	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.76	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
10.71	IUPAC digitized pKa	0	-1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	CNCCc1ccc([O-])cc1	mol1818	CNCCc1ccc(O)cc1
9.3599997	OCHEM	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
9.62	AttenGpKa training set	1	0	C[NH2+]CCc1ccc(O)cc1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	mol1818	CNCCc1ccc(O)cc1
10.81	AttenGpKa training set	0	-1	C[NH2+]CCc1ccc([O-])cc1,CNCCc1ccc(O)cc1	CNCCc1ccc([O-])cc1	mol1818	CNCCc1ccc(O)cc1
7.18	IUPAC digitized pKa	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
6.82	Datawarrior	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
6.8200002	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
7.48	OCHEM	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
7.0	AttenGpKa training set	1	0	[NH2+]=C(c1ccccc1)c1ccccc1	N=C(c1ccccc1)c1ccccc1	mol1147	N=C(c1ccccc1)c1ccccc1
8.3	IUPAC digitized pKa	1	0	COc1ccc(C(=[NH2+])c2ccccc2)c(OC)c1	COc1ccc(C(=N)c2ccccc2)c(OC)c1	mol3472	COc1ccc(C(=N)c2ccccc2)c(OC)c1
8.3000002	OCHEM	1	0	COc1ccc(C(=[NH2+])c2ccccc2)c(OC)c1	COc1ccc(C(=N)c2ccccc2)c(OC)c1	mol3472	COc1ccc(C(=N)c2ccccc2)c(OC)c1
6.79	IUPAC digitized pKa	1	0	Cc1ccc(C(=[NH2+])c2ccccc2)c(C)c1	Cc1ccc(C(=N)c2ccccc2)c(C)c1	mol3473	Cc1ccc(C(=N)c2ccccc2)c(C)c1
7.5	OCHEM	1	0	Cc1ccc(C(=[NH2+])c2ccccc2)c(C)c1	Cc1ccc(C(=N)c2ccccc2)c(C)c1	mol3473	Cc1ccc(C(=N)c2ccccc2)c(C)c1
6.79	IUPAC digitized pKa	1	0	Cc1ccc(C)c(C(=[NH2+])c2ccccc2)c1	Cc1ccc(C)c(C(=N)c2ccccc2)c1	mol3474	Cc1ccc(C)c(C(=N)c2ccccc2)c1
7.5	OCHEM	1	0	Cc1ccc(C)c(C(=[NH2+])c2ccccc2)c1	Cc1ccc(C)c(C(=N)c2ccccc2)c1	mol3474	Cc1ccc(C)c(C(=N)c2ccccc2)c1
6.29	IUPAC digitized pKa	1	0	Cc1cccc(C)c1C(=[NH2+])c1ccccc1	Cc1cccc(C)c1C(=N)c1ccccc1	mol3475	Cc1cccc(C)c1C(=N)c1ccccc1
7.71	Datawarrior	1	0	Cc1cccc(C)c1C(=[NH2+])c1ccccc1	Cc1cccc(C)c1C(=N)c1ccccc1	mol3475	Cc1cccc(C)c1C(=N)c1ccccc1
8.0	OCHEM	1	0	Cc1cccc(C)c1C(=[NH2+])c1ccccc1	Cc1cccc(C)c1C(=N)c1ccccc1	mol3475	Cc1cccc(C)c1C(=N)c1ccccc1
7.18	IUPAC digitized pKa	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1	mol3476	Cc1cc(C)cc(C(=N)c2ccccc2)c1
6.82	Datawarrior	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1	mol3476	Cc1cc(C)cc(C(=N)c2ccccc2)c1
6.8200002	OCHEM	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1	mol3476	Cc1cc(C)cc(C(=N)c2ccccc2)c1
7.1	OCHEM	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1	mol3476	Cc1cc(C)cc(C(=N)c2ccccc2)c1
7.29	IUPAC digitized pKa	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	COc1ccccc1C(=N)c1ccccc1	mol3477	COc1ccccc1C(=N)c1ccccc1
7.3	OCHEM	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	COc1ccccc1C(=N)c1ccccc1	mol3477	COc1ccccc1C(=N)c1ccccc1
6.71000003814697	QSARToolbox	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	COc1ccccc1C(=N)c1ccccc1	mol3477	COc1ccccc1C(=N)c1ccccc1
6.59	IUPAC digitized pKa	1	0	COc1cccc(C(=[NH2+])c2ccccc2)c1	COc1cccc(C(=N)c2ccccc2)c1	mol3478	COc1cccc(C(=N)c2ccccc2)c1
6.5900002	OCHEM	1	0	COc1cccc(C(=[NH2+])c2ccccc2)c1	COc1cccc(C(=N)c2ccccc2)c1	mol3478	COc1cccc(C(=N)c2ccccc2)c1
7.7	OCHEM	1	0	COc1cccc(C(=[NH2+])c2ccccc2)c1	COc1cccc(C(=N)c2ccccc2)c1	mol3478	COc1cccc(C(=N)c2ccccc2)c1
6.79	IUPAC digitized pKa	1	0	Cc1ccccc1C(=[NH2+])c1ccccc1	Cc1ccccc1C(=N)c1ccccc1	mol3479	Cc1ccccc1C(=N)c1ccccc1
7.21	Datawarrior	1	0	Cc1ccccc1C(=[NH2+])c1ccccc1	Cc1ccccc1C(=N)c1ccccc1	mol3479	Cc1ccccc1C(=N)c1ccccc1
7.5	OCHEM	1	0	Cc1ccccc1C(=[NH2+])c1ccccc1	Cc1ccccc1C(=N)c1ccccc1	mol3479	Cc1ccccc1C(=N)c1ccccc1
5.8	IUPAC digitized pKa	1	0	[NH2+]=COCc1ccccc1	N=COCc1ccccc1	mol3480	N=COCc1ccccc1
10.02	IUPAC digitized pKa	1	0	CC(C)[NH2+]CCc1ccccc1	CC(C)NCCc1ccccc1	mol1154	CC(C)NCCc1ccccc1
10.8	IUPAC digitized pKa	1	0	C[NH2+]CCCCc1ccccc1	CNCCCCc1ccccc1	mol1155	CNCCCCc1ccccc1
10.76	Datawarrior	1	0	C[NH2+]CCCCc1ccccc1	CNCCCCc1ccccc1	mol1155	CNCCCCc1ccccc1
10.08	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
10.31	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
10.23	Datawarrior	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
10.195	OCHEM	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
10.14	AttenGpKa training set	1	0	C[NH2+]CCc1ccccc1	CNCCc1ccccc1	mol2096	CNCCc1ccccc1
9.87	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3483	CNC(C)Cc1ccccc1
9.8699999	OCHEM	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3483	CNC(C)Cc1ccccc1
10.035	AttenGpKa training set	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3483	CNC(C)Cc1ccccc1
10.64	IUPAC digitized pKa	1	0	C[NH2+]CCCc1ccccc1	CNCCCc1ccccc1	mol1875	CNCCCc1ccccc1
10.58	Datawarrior	1	0	C[NH2+]CCCc1ccccc1	CNCCCc1ccccc1	mol1875	CNCCCc1ccccc1
10.43	OCHEM	1	0	C[NH2+]CCCc1ccccc1	CNCCCc1ccccc1	mol1875	CNCCCc1ccccc1
9.88	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
9.87	Datawarrior	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
10.07	OCHEM	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
9.8699999	OCHEM	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol3484	CNCC(C)c1ccccc1
5.2	IUPAC digitized pKa	1	0	OC1=C[C@@H](O)C(=[NH+]Cc2ccccc2)C(O)=C1	OC1=C[C@@H](O)C(=NCc2ccccc2)C(O)=C1	mol3488	OC1=CC(O)C(=NCc2ccccc2)C(O)=C1
9.62	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.32	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.33	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.35	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.46	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.38	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.34	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.6	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.36	Datawarrior	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.3599997	OCHEM	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.360001	OCHEM	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
9.365	AttenGpKa training set	1	0	[NH3+]Cc1ccccc1	NCc1ccccc1	mol1157	NCc1ccccc1
6.65	IUPAC digitized pKa	1	0	c1ccc(COc2ccc(C[NH2+]C(Cc3ccccc3)Cc3ccccc3)cc2)cc1	c1ccc(COc2ccc(CNC(Cc3ccccc3)Cc3ccccc3)cc2)cc1	mol3490	c1ccc(COc2ccc(CNC(Cc3ccccc3)Cc3ccccc3)cc2)cc1
7.7	IUPAC digitized pKa	1	0	C[NH+](Cc1ccccc1)C(C1CCCCC1)C1CCCCC1	CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1	mol3491	CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1
7.8	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](C)C(C2CCCCC2)C2CCCCC2)cc1	COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1	mol3492	COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1
6.65	IUPAC digitized pKa	1	0	CCCCOc1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3494	CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
6.1	IUPAC digitized pKa	1	0	Clc1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	Clc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol1161	Clc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
7.6	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3495	c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
6.5	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3495	c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
6.4	IUPAC digitized pKa	1	0	CCOc1cccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)c1	CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1	mol1162	CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1
6.55	IUPAC digitized pKa	1	0	CC(C)c1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3496	CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
6.7	IUPAC digitized pKa	1	0	COc1ccccc1C[NH2+]C(Cc1ccccc1)Cc1ccccc1	COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1	mol3497	COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1
7.7	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(C[NH2+]C(Cc2ccccc2)Cc2ccccc2)cc1	O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1	mol3498	O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1
9.44	IUPAC digitized pKa	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.48	OCHEM	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.4399996	OCHEM	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.4399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.60000038146973	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.46	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1	CCN(CC)Cc1ccccc1	mol1163	CCN(CC)Cc1ccccc1
9.41	IUPAC digitized pKa	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
9.4099998	OCHEM	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
9.40999984741211	QSARToolbox	1	0	COc1cccc(C[NH3+])c1OC	COc1cccc(CN)c1OC	mol1164	COc1cccc(CN)c1OC
9.39	IUPAC digitized pKa	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
9.3900003	OCHEM	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
9.39000034332275	QSARToolbox	1	0	COc1ccc(C[NH3+])cc1OC	COc1ccc(CN)cc1OC	mol1165	COc1ccc(CN)cc1OC
8.91	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.03	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.97	Datawarrior	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.02	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.9700003	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.969999	OCHEM	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.02999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.0	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.06999969482422	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
9.30000019073486	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
7.90999984741211	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.92000007629395	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
8.956666667	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1	CN(C)Cc1ccccc1	mol2260	CN(C)Cc1ccccc1
7.6	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]CC(c2ccccc2)c2ccccc2)cc1	c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1	mol1167	c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1
7.5	IUPAC digitized pKa	1	0	C[NH+](Cc1ccccc1)CC(c1ccccc1)c1ccccc1	CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1	mol2097	CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1
6.8	IUPAC digitized pKa	1	0	c1ccc(CC[C@H]([NH2+]Cc2ccccc2)c2ccccc2)cc1	c1ccc(CC[C@H](NCc2ccccc2)c2ccccc2)cc1	mol3499	c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1
9.64	IUPAC digitized pKa	1	0	CC[NH2+]Cc1ccccc1	CCNCc1ccccc1	mol2098	CCNCc1ccccc1
9.75	Datawarrior	1	0	CC[NH2+]Cc1ccccc1	CCNCc1ccccc1	mol2098	CCNCc1ccccc1
9.68	AttenGpKa training set	1	0	CC[NH2+]Cc1ccccc1	CCNCc1ccccc1	mol2098	CCNCc1ccccc1
8.7	IUPAC digitized pKa	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
11.06	IUPAC digitized pKa	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
8.6999998	OCHEM	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
10.52	Hunt	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
10.5	OCHEM	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
8.69999980926514	QSARToolbox	1	0	COc1cccc(C[NH3+])c1O	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	mol1827	COc1cccc(CN)c1O
11.6000003814697	QSARToolbox	0	-1	COc1cccc(CN)c1O,COc1cccc(C[NH3+])c1[O-]	COc1cccc(CN)c1[O-]	mol1827	COc1cccc(CN)c1O
8.89	IUPAC digitized pKa	1	0	COc1c(O)cccc1C[NH3+]	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	mol2569	COc1c(O)cccc1CN
10.54	IUPAC digitized pKa	0	-1	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	COc1c([O-])cccc1CN	mol2569	COc1c(O)cccc1CN
8.8900003	OCHEM	1	0	COc1c(O)cccc1C[NH3+]	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	mol2569	COc1c(O)cccc1CN
10.5	OCHEM	0	-1	COc1c(O)cccc1CN,COc1c([O-])cccc1C[NH3+]	COc1c([O-])cccc1CN	mol2569	COc1c(O)cccc1CN
8.94	IUPAC digitized pKa	1	0	COc1cc(C[NH3+])ccc1O	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.52	IUPAC digitized pKa	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.46	IUPAC digitized pKa	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.47	Datawarrior	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
8.9399996	OCHEM	1	0	COc1cc(C[NH3+])ccc1O	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.4	OCHEM	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
10.5	OCHEM	0	-1	COc1cc(CN)ccc1O,COc1cc(C[NH3+])ccc1[O-]	COc1cc(CN)ccc1[O-]	mol1915	COc1cc(CN)ccc1O
9.7	IUPAC digitized pKa	1	0	COc1ccccc1C[NH3+]	COc1ccccc1CN	mol1168	COc1ccccc1CN
9.69999980926514	QSARToolbox	1	0	COc1ccccc1C[NH3+]	COc1ccccc1CN	mol1168	COc1ccccc1CN
9.75	AttenGpKa training set	1	0	COc1ccccc1C[NH3+]	COc1ccccc1CN	mol1168	COc1ccccc1CN
9.15	IUPAC digitized pKa	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
9.29	IUPAC digitized pKa	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
9.14999961853027	QSARToolbox	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
9.19	AttenGpKa training set	1	0	COc1cccc(C[NH3+])c1	COc1cccc(CN)c1	mol2561	COc1cccc(CN)c1
9.47	IUPAC digitized pKa	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.51	IUPAC digitized pKa	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.56	IUPAC digitized pKa	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.5	IUPAC digitized pKa	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.67	Datawarrior	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.6700001	OCHEM	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.525	AttenGpKa training set	1	0	COc1ccc(C[NH3+])cc1	COc1ccc(CN)cc1	mol2251	COc1ccc(CN)cc1
9.54	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.59	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.56	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.64	Datawarrior	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.6400003	OCHEM	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.55	OCHEM	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.655	AttenGpKa training set	1	0	C[NH2+]Cc1ccccc1	CNCc1ccccc1	mol1896	CNCc1ccccc1
9.19	IUPAC digitized pKa	1	0	Cc1ccccc1C[NH3+]	Cc1ccccc1CN	mol2099	Cc1ccccc1CN
9.23	Datawarrior	1	0	Cc1ccccc1C[NH3+]	Cc1ccccc1CN	mol2099	Cc1ccccc1CN
9.2299995	OCHEM	1	0	Cc1ccccc1C[NH3+]	Cc1ccccc1CN	mol2099	Cc1ccccc1CN
9.33	IUPAC digitized pKa	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.45	IUPAC digitized pKa	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.37	Datawarrior	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.3699999	OCHEM	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.389999	OCHEM	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.4	AttenGpKa training set	1	0	Cc1cccc(C[NH3+])c1	Cc1cccc(CN)c1	mol1895	Cc1cccc(CN)c1
9.36	IUPAC digitized pKa	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.54	IUPAC digitized pKa	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.51	Datawarrior	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.5100002	OCHEM	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.45	OCHEM	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.46	AttenGpKa training set	1	0	Cc1ccc(C[NH3+])cc1	Cc1ccc(CN)cc1	mol2562	Cc1ccc(CN)cc1
9.37	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc2c(c1)OCO2	NCc1ccc2c(c1)OCO2	mol1169	NCc1ccc2c(c1)OCO2
9.36999988555908	QSARToolbox	1	0	[NH3+]Cc1ccc2c(c1)OCO2	NCc1ccc2c(c1)OCO2	mol1169	NCc1ccc2c(c1)OCO2
7.67	IUPAC digitized pKa	1	0	[NH3+]Cc1c(F)c(F)c(F)c(F)c1F	NCc1c(F)c(F)c(F)c(F)c1F	mol1170	NCc1c(F)c(F)c(F)c(F)c1F
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1c(F)c(F)c(F)c(F)c1F	NCc1c(F)c(F)c(F)c(F)c1F	mol1170	NCc1c(F)c(F)c(F)c(F)c1F
7.67000007629395	QSARToolbox	1	0	[NH3+]Cc1c(F)c(F)c(F)c(F)c1F	NCc1c(F)c(F)c(F)c(F)c1F	mol1170	NCc1c(F)c(F)c(F)c(F)c1F
9.58	IUPAC digitized pKa	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
9.62	Datawarrior	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
9.6	OCHEM	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
9.6199999	OCHEM	1	0	CCC[NH2+]Cc1ccccc1	CCCNCc1ccccc1	mol232	CCCNCc1ccccc1
8.53	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccccc1C[NH3+],NCc1ccccc1S([NH3+])(=O)=O	NCc1ccccc1S(N)(=O)=O	mol1171	NCc1ccccc1S(N)(=O)=O
10.11	IUPAC digitized pKa	0	-1	NCc1ccccc1S(N)(=O)=O	[NH-]S(=O)(=O)c1ccccc1CN	mol1171	NCc1ccccc1S(N)(=O)=O
8.5299997	OCHEM	1	0	NS(=O)(=O)c1ccccc1C[NH3+],NCc1ccccc1S([NH3+])(=O)=O	NCc1ccccc1S(N)(=O)=O	mol1171	NCc1ccccc1S(N)(=O)=O
8.55	IUPAC digitized pKa	1	0	NCc1cccc(S([NH3+])(=O)=O)c1,NS(=O)(=O)c1cccc(C[NH3+])c1	NCc1cccc(S(N)(=O)=O)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
10.14	IUPAC digitized pKa	0	-1	NCc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(CN)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
8.5500002	OCHEM	1	0	NCc1cccc(S([NH3+])(=O)=O)c1,NS(=O)(=O)c1cccc(C[NH3+])c1	NCc1cccc(S(N)(=O)=O)c1	mol2100	NCc1cccc(S(N)(=O)=O)c1
8.52	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
10.08	IUPAC digitized pKa	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.18	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
10.23	IUPAC digitized pKa	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
10.15	Datawarrior	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.35	Datawarrior	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
8.3500004	OCHEM	1	0	NS(=O)(=O)c1ccc(C[NH3+])cc1,NCc1ccc(S([NH3+])(=O)=O)cc1	NCc1ccc(S(N)(=O)=O)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
10.155	AttenGpKa training set	0	-1	NCc1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(CN)cc1	mol1173	NCc1ccc(S(N)(=O)=O)cc1
4.95	IUPAC digitized pKa	2	1	[NH3+]c1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc([NH3+])cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.85	IUPAC digitized pKa	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.66	IUPAC digitized pKa	2	1	[NH3+]c1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc([NH3+])cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.57	IUPAC digitized pKa	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.96	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
3.66	Datawarrior	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.66	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.7	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.3099999	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
5.02	OCHEM	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
4.825	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2)cc1	Nc1ccc(-c2ccc(N)cc2)cc1	mol3501	Nc1ccc(-c2ccc(N)cc2)cc1
2.1	IUPAC digitized pKa	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.2	IUPAC digitized pKa	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.7	IUPAC digitized pKa	1	0	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1N	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.7	Datawarrior	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.09999990463257	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.70000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
2.20000004768372	QSARToolbox	2	1	Cc1cccc([NH3+])c1-c1c(C)cccc1[NH3+]	Cc1cccc(N)c1-c1c(C)cccc1[NH3+]	mol3502	Cc1cccc(N)c1-c1c(C)cccc1N
3.8	IUPAC digitized pKa	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
5.0	IUPAC digitized pKa	2	1	Cc1ccc([NH3+])cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
5.0	Datawarrior	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
4.4000001	OCHEM	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
3.79999995231628	QSARToolbox	1	0	Cc1ccc(N)cc1-c1cc([NH3+])ccc1C	Cc1ccc(N)cc1-c1cc(N)ccc1C	mol3503	Cc1ccc(N)cc1-c1cc(N)ccc1C
4.9	IUPAC digitized pKa	2	1	Cc1cc([NH3+])ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
3.7	IUPAC digitized pKa	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.9	Datawarrior	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.3000002	OCHEM	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
3.70000004768372	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
4.90000009536743	QSARToolbox	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
5.16	AttenGpKa training set	1	0	Cc1cc(N)ccc1-c1ccc([NH3+])cc1C	Cc1cc(N)ccc1-c1ccc(N)cc1C	mol3504	Cc1cc(N)ccc1-c1ccc(N)cc1C
3.4	IUPAC digitized pKa	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
3.5	IUPAC digitized pKa	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
4.5	IUPAC digitized pKa	2	1	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1[NH3+]	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
3.3	IUPAC digitized pKa	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
4.64	Datawarrior	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
3.38	Datawarrior	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
4.5	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
4.0100002	OCHEM	1	0	Cc1cc(-c2ccc([NH3+])c(C)c2)ccc1N	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	mol3505	Cc1cc(-c2ccc(N)c(C)c2)ccc1N
9.78	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(N)([O-])c2ccc(N(C)C)cc2)cc1	mol3506	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1
9.84	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(N)([O-])c2ccc(N(C)C)cc2)cc1	mol3506	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1
10.71	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C(N)([O-])c2ccc(N(C)C)cc2)cc1	mol3506	CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1
5.61	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
5.61	Datawarrior	1	0	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
5.6100001	OCHEM	1	0	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
5.31	OCHEM	1	0	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
5.6100001335144	QSARToolbox	1	0	CN(C)c1ccc(C(O)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1	mol3507	CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1
3.87	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.67	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.77	OCHEM	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.86999988555908	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.67000007629395	QSARToolbox	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
3.53	AttenGpKa training set	1	0	[NH3+]c1cccc2c1Cc1ccccc1-2	Nc1cccc2c1Cc1ccccc1-2	mol1176	Nc1cccc2c1Cc1ccccc1-2
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.42	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.53	OCHEM	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.6399998664856	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.54	AttenGpKa training set	1	0	[NH3+]c1ccc2c(c1)Cc1ccccc1-2	Nc1ccc2c(c1)Cc1ccccc1-2	mol1177	Nc1ccc2c(c1)Cc1ccccc1-2
4.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.57	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.68	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.6799998	OCHEM	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
4.82000017166138	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1ccccc1C2	Nc1ccc2c(c1)-c1ccccc1C2	mol2425	Nc1ccc2c(c1)-c1ccccc1C2
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.455	OCHEM	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.39000010490417	QSARToolbox	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
3.5	AttenGpKa training set	1	0	[NH3+]c1cccc2c1-c1ccccc1C2	Nc1cccc2c1-c1ccccc1C2	mol1178	Nc1cccc2c1-c1ccccc1C2
4.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1O)Cc1ccccc1-2	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
4.8200002	OCHEM	1	0	[NH3+]c1ccc2c(c1O)Cc1ccccc1-2	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
4.82000017166138	QSARToolbox	1	0	[NH3+]c1ccc2c(c1O)Cc1ccccc1-2	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
11.25	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1[O-])Cc1ccccc1-2,Nc1ccc2c(c1O)Cc1ccccc1-2	Nc1ccc2c(c1[O-])Cc1ccccc1-2	mol3508	Nc1ccc2c(c1O)Cc1ccccc1-2
4.73	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1cccc(O)c1-2	[NH3+]c1ccc2c(c1)Cc1cccc([O-])c1-2,Nc1ccc2c(c1)Cc1cccc(O)c1-2	mol3509	Nc1ccc2c(c1)Cc1cccc(O)c1-2
4.73000001907349	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1cccc(O)c1-2	[NH3+]c1ccc2c(c1)Cc1cccc([O-])c1-2,Nc1ccc2c(c1)Cc1cccc(O)c1-2	mol3509	Nc1ccc2c(c1)Cc1cccc(O)c1-2
11.8999996185303	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1)Cc1cccc([O-])c1-2,Nc1ccc2c(c1)Cc1cccc(O)c1-2	Nc1ccc2c(c1)Cc1cccc([O-])c1-2	mol3509	Nc1ccc2c(c1)Cc1cccc(O)c1-2
4.63	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1ccc(O)cc1-2	[NH3+]c1ccc2c(c1)Cc1ccc([O-])cc1-2,Nc1ccc2c(c1)Cc1ccc(O)cc1-2	mol3510	Nc1ccc2c(c1)Cc1ccc(O)cc1-2
4.63000011444092	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1ccc(O)cc1-2	[NH3+]c1ccc2c(c1)Cc1ccc([O-])cc1-2,Nc1ccc2c(c1)Cc1ccc(O)cc1-2	mol3510	Nc1ccc2c(c1)Cc1ccc(O)cc1-2
11.8999996185303	QSARToolbox	0	-1	[NH3+]c1ccc2c(c1)Cc1ccc([O-])cc1-2,Nc1ccc2c(c1)Cc1ccc(O)cc1-2	Nc1ccc2c(c1)Cc1ccc([O-])cc1-2	mol3510	Nc1ccc2c(c1)Cc1ccc(O)cc1-2
4.88	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1cc(O)ccc1-2	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
4.8800001	OCHEM	1	0	[NH3+]c1ccc2c(c1)Cc1cc(O)ccc1-2	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
4.88000011444092	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)Cc1cc(O)ccc1-2	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
11.8000001907349	QSARToolbox	0	-1	Nc1ccc2c(c1)Cc1cc(O)ccc1-2,[NH3+]c1ccc2c(c1)Cc1cc([O-])ccc1-2	Nc1ccc2c(c1)Cc1cc([O-])ccc1-2	mol3511	Nc1ccc2c(c1)Cc1cc(O)ccc1-2
5.5	IUPAC digitized pKa	1	0	Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c([NH3+])cc1N,Cc1cc(N=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(N)cc1N,Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1[NH3+]	Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N	mol3512	Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N
3.6	IUPAC digitized pKa	1	0	[O-]c1cc(O)ccc1[NH+]=[NH+]c1ccc2c(c1)-c1ccccc1C2,[O-]c1ccc([NH+]=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(O)c1,Oc1ccc(N=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(O)c1,Oc1ccc([NH+]=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1	[O-]c1cc(O)ccc1N=[NH+]c1ccc2c(c1)-c1ccccc1C2,[O-]c1cc(O)ccc1[NH+]=Nc1ccc2c(c1)-c1ccccc1C2,Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1,[O-]c1ccc([NH+]=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2ccc3c(c2)-c2ccccc2C3)c([O-])c1,[O-]c1ccc(N=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(O)c1	mol3513	Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1
3.7	IUPAC digitized pKa	1	0	Cc1cc(O)ccc1[NH+]=Nc1ccc2c(c1)-c1ccccc1C2,Cc1cc(O)ccc1N=[NH+]c1ccc2c(c1)-c1ccccc1C2,Cc1cc([O-])ccc1[NH+]=[NH+]c1ccc2c(c1)-c1ccccc1C2	Cc1cc([O-])ccc1[NH+]=Nc1ccc2c(c1)-c1ccccc1C2,Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2,Cc1cc([O-])ccc1N=[NH+]c1ccc2c(c1)-c1ccccc1C2	mol3514	Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2
9.21	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.1899995803833	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.23999977111816	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.21000003814697	QSARToolbox	1	0	[NH3+][C@@H]1CCc2ccccc21	N[C@@H]1CCc2ccccc21	mol3515	NC1CCc2ccccc21
9.57	IUPAC digitized pKa	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
9.55	Datawarrior	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
9.5500002	OCHEM	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
9.52000045776367	QSARToolbox	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
9.56999969482422	QSARToolbox	1	0	[NH3+]C1Cc2ccccc2C1	NC1Cc2ccccc2C1	mol1180	NC1Cc2ccccc2C1
5.31	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
5.35	Datawarrior	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
5.3499999	OCHEM	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
5.30999994277954	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
5.34999990463257	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCC2	Nc1ccc2c(c1)CCC2	mol2102	Nc1ccc2c(c1)CCC2
8.13	IUPAC digitized pKa	1	0	[NH3+][C@@H]1Cc2ccccc2[C@@H]1O	N[C@@H]1Cc2ccccc2[C@@H]1O	mol3516	NC1Cc2ccccc2C1O
8.13000011444092	QSARToolbox	1	0	[NH3+][C@@H]1Cc2ccccc2[C@@H]1O	N[C@@H]1Cc2ccccc2[C@@H]1O	mol3516	NC1Cc2ccccc2C1O
6.46	IUPAC digitized pKa	1	0	c1ccc2c(c1)CC[C@@H]2[NH2+][C@@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@@H]2N[C@@H]1CCc2ccccc21	mol3517	c1ccc2c(c1)CCC2NC1CCc2ccccc21
6.46000003814697	QSARToolbox	1	0	c1ccc2c(c1)CC[C@@H]2[NH2+][C@@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@@H]2N[C@@H]1CCc2ccccc21	mol3517	c1ccc2c(c1)CCC2NC1CCc2ccccc21
-0.46	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc([NH2+][C@@H]2CCc3ccccc32)c1	O=[N+]([O-])c1cccc(N[C@@H]2CCc3ccccc32)c1	mol3518	O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1
-0.46000000834465	QSARToolbox	1	0	O=[N+]([O-])c1cccc([NH2+][C@@H]2CCc3ccccc32)c1	O=[N+]([O-])c1cccc(N[C@@H]2CCc3ccccc32)c1	mol3518	O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1
-1.13	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+][C@H]2CCc3ccccc32)cc1	O=[N+]([O-])c1ccc(N[C@H]2CCc3ccccc32)cc1	mol3519	O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1
-1.12999999523163	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+][C@H]2CCc3ccccc32)cc1	O=[N+]([O-])c1ccc(N[C@H]2CCc3ccccc32)cc1	mol3519	O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1
1.8	IUPAC digitized pKa	1	0	c1ccc([NH2+][C@@H]2CCc3ccccc32)cc1	c1ccc(N[C@@H]2CCc3ccccc32)cc1	mol3520	c1ccc(NC2CCc3ccccc32)cc1
1.79999995231628	QSARToolbox	1	0	c1ccc([NH2+][C@@H]2CCc3ccccc32)cc1	c1ccc(N[C@@H]2CCc3ccccc32)cc1	mol3520	c1ccc(NC2CCc3ccccc32)cc1
0.83	IUPAC digitized pKa	1	0	Cc1ccccc1[NH2+][C@H]1CCc2ccccc21	Cc1ccccc1N[C@H]1CCc2ccccc21	mol3521	Cc1ccccc1NC1CCc2ccccc21
2.49	IUPAC digitized pKa	1	0	Cc1cccc([NH2+][C@@H]2CCc3ccccc32)c1	Cc1cccc(N[C@@H]2CCc3ccccc32)c1	mol3522	Cc1cccc(NC2CCc3ccccc32)c1
2.49000000953674	QSARToolbox	1	0	Cc1cccc([NH2+][C@@H]2CCc3ccccc32)c1	Cc1cccc(N[C@@H]2CCc3ccccc32)c1	mol3522	Cc1cccc(NC2CCc3ccccc32)c1
1.8	IUPAC digitized pKa	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1	Cc1ccc(N[C@H]2CCc3ccccc32)cc1	mol3523	Cc1ccc(NC2CCc3ccccc32)cc1
1.79999995231628	QSARToolbox	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1	Cc1ccc(N[C@H]2CCc3ccccc32)cc1	mol3523	Cc1ccc(NC2CCc3ccccc32)cc1
3.96	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.92	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.94	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.86	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.98	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.9200001	OCHEM	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.96000003814697	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.92000007629395	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
4.0	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
3.79999995231628	QSARToolbox	1	0	[NH3+]c1cccc2ccccc12	Nc1cccc2ccccc12	mol1190	Nc1cccc2ccccc12
4.14	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.16	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.2	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.11	OCHEM	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.15	OCHEM	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.1399998664856	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.15999984741211	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
4.15000009536743	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1	Nc1ccc2ccccc2c1	mol1191	Nc1ccc2ccccc2c1
2.67	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)cc2ccccc12	Nc1cc(Br)cc2ccccc12	mol2427	Nc1cc(Br)cc2ccccc12
2.67000007629395	QSARToolbox	1	0	[NH3+]c1cc(Br)cc2ccccc12	Nc1cc(Br)cc2ccccc12	mol2427	Nc1cc(Br)cc2ccccc12
3.21	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)c2ccccc12	Nc1ccc(Br)c2ccccc12	mol2428	Nc1ccc(Br)c2ccccc12
3.21000003814697	QSARToolbox	1	0	[NH3+]c1ccc(Br)c2ccccc12	Nc1ccc(Br)c2ccccc12	mol2428	Nc1ccc(Br)c2ccccc12
3.4	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)c2ccccc2c1	Nc1cc(Br)c2ccccc2c1	mol2104	Nc1cc(Br)c2ccccc2c1
3.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(Br)c2ccccc2c1	Nc1cc(Br)c2ccccc2c1	mol2104	Nc1cc(Br)c2ccccc2c1
2.69	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc2ccccc12	Nc1cc(Cl)cc2ccccc12	mol1192	Nc1cc(Cl)cc2ccccc12
2.69000005722046	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc2ccccc12	Nc1cc(Cl)cc2ccccc12	mol1192	Nc1cc(Cl)cc2ccccc12
2.66	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)cc2ccccc12	Nc1cc(Cl)cc2ccccc12	mol1192	Nc1cc(Cl)cc2ccccc12
3.34	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c(Cl)cccc12	Nc1cccc2c(Cl)cccc12	mol2105	Nc1cccc2c(Cl)cccc12
3.33999991416931	QSARToolbox	1	0	[NH3+]c1cccc2c(Cl)cccc12	Nc1cccc2c(Cl)cccc12	mol2105	Nc1cccc2c(Cl)cccc12
3.48	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc(Cl)ccc12	Nc1cccc2cc(Cl)ccc12	mol1193	Nc1cccc2cc(Cl)ccc12
3.48000001907349	QSARToolbox	1	0	[NH3+]c1cccc2cc(Cl)ccc12	Nc1cccc2cc(Cl)ccc12	mol1193	Nc1cccc2cc(Cl)ccc12
3.48	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccc(Cl)cc12	Nc1cccc2ccc(Cl)cc12	mol1194	Nc1cccc2ccc(Cl)cc12
3.48000001907349	QSARToolbox	1	0	[NH3+]c1cccc2ccc(Cl)cc12	Nc1cccc2ccc(Cl)cc12	mol1194	Nc1cccc2ccc(Cl)cc12
3.38	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)c2ccccc2c1	Nc1cc(Cl)c2ccccc2c1	mol1195	Nc1cc(Cl)c2ccccc2c1
3.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Cl)c2ccccc2c1	Nc1cc(Cl)c2ccccc2c1	mol1195	Nc1cc(Cl)c2ccccc2c1
3.71	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccc(Cl)cc2c1	Nc1ccc2ccc(Cl)cc2c1	mol1196	Nc1ccc2ccc(Cl)cc2c1
3.71000003814697	QSARToolbox	1	0	[NH3+]c1ccc2ccc(Cl)cc2c1	Nc1ccc2ccc(Cl)cc2c1	mol1196	Nc1ccc2ccc(Cl)cc2c1
2.26	IUPAC digitized pKa	1	0	N#Cc1cc([NH3+])c2ccccc2c1	N#Cc1cc(N)c2ccccc2c1	mol2106	N#Cc1cc(N)c2ccccc2c1
2.25999999046326	QSARToolbox	1	0	N#Cc1cc([NH3+])c2ccccc2c1	N#Cc1cc(N)c2ccccc2c1	mol2106	N#Cc1cc(N)c2ccccc2c1
2.66	IUPAC digitized pKa	1	0	N#Cc1cc([NH3+])cc2ccccc12	N#Cc1cc(N)cc2ccccc12	mol3524	N#Cc1cc(N)cc2ccccc12
2.66000008583069	QSARToolbox	1	0	N#Cc1cc([NH3+])cc2ccccc12	N#Cc1cc(N)cc2ccccc12	mol3524	N#Cc1cc(N)cc2ccccc12
4.41	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)c(O)c2ccccc12	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
9.32	IUPAC digitized pKa	0	-1	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	Nc1cc(O)c([O-])c2ccccc12,Nc1cc([O-])c(O)c2ccccc12,[NH3+]c1cc([O-])c([O-])c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
4.40999984741211	QSARToolbox	1	0	[NH3+]c1cc(O)c(O)c2ccccc12	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
9.31999969482422	QSARToolbox	0	-1	[NH3+]c1cc(O)c([O-])c2ccccc12,[NH3+]c1cc([O-])c(O)c2ccccc12,Nc1cc(O)c(O)c2ccccc12	Nc1cc(O)c([O-])c2ccccc12,Nc1cc([O-])c(O)c2ccccc12,[NH3+]c1cc([O-])c([O-])c2ccccc12	mol3525	Nc1cc(O)c(O)c2ccccc12
4.04	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)c2ccccc2c1O	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
9.57	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
11.27	IUPAC digitized pKa	-1	-2	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	Nc1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
4.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(O)c2ccccc2c1O	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
9.56999969482422	QSARToolbox	0	-1	[NH3+]c1cc([O-])c2ccccc2c1O,Nc1cc(O)c2ccccc2c1O,[NH3+]c1cc(O)c2ccccc2c1[O-]	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
11.2700004577637	QSARToolbox	-1	-2	Nc1cc(O)c2ccccc2c1[O-],Nc1cc([O-])c2ccccc2c1O,[NH3+]c1cc([O-])c2ccccc2c1[O-]	Nc1cc([O-])c2ccccc2c1[O-]	mol3526	Nc1cc(O)c2ccccc2c1O
3.3	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
3.45	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
9.84	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	Nc1cc([O-])cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
3.45000004768372	QSARToolbox	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
9.84000015258789	QSARToolbox	0	-1	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	Nc1cc([O-])cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
3.29999995231628	QSARToolbox	1	0	[NH3+]c1cc(O)cc2ccccc12	[NH3+]c1cc([O-])cc2ccccc12,Nc1cc(O)cc2ccccc12	mol3527	Nc1cc(O)cc2ccccc12
3.96	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
10.3	Datawarrior	0	-1	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
4.15	Datawarrior	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
4.1500001	OCHEM	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
3.96000003814697	QSARToolbox	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
3.903333333	AttenGpKa training set	1	0	[NH3+]c1cccc2c(O)cccc12	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
10.0	AttenGpKa training set	0	-1	[NH3+]c1cccc2c([O-])cccc12,Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
3.97	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc(O)ccc12	Nc1cccc2cc(O)ccc12,[NH3+]c1cccc2cc([O-])ccc12	mol3529	Nc1cccc2cc(O)ccc12
3.97000002861023	QSARToolbox	1	0	[NH3+]c1cccc2cc(O)ccc12	Nc1cccc2cc(O)ccc12,[NH3+]c1cccc2cc([O-])ccc12	mol3529	Nc1cccc2cc(O)ccc12
4.2	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccc(O)cc12	Nc1cccc2ccc(O)cc12,[NH3+]c1cccc2ccc([O-])cc12	mol3530	Nc1cccc2ccc(O)cc12
4.19999980926514	QSARToolbox	1	0	[NH3+]c1cccc2ccc(O)cc12	Nc1cccc2ccc(O)cc12,[NH3+]c1cccc2ccc([O-])cc12	mol3530	Nc1cccc2ccc(O)cc12
4.07	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(O)cccc2c1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
3.45	OCHEM	1	0	[NH3+]c1ccc2c(O)cccc2c1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
9.84	OCHEM	0	-1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	Nc1ccc2c([O-])cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
4.69999980926514	QSARToolbox	1	0	[NH3+]c1ccc2c(O)cccc2c1	[NH3+]c1ccc2c([O-])cccc2c1,Nc1ccc2c(O)cccc2c1	mol3531	Nc1ccc2c(O)cccc2c1
4.25	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccc(O)cc2c1	Nc1ccc2ccc(O)cc2c1,[NH3+]c1ccc2ccc([O-])cc2c1	mol3532	Nc1ccc2ccc(O)cc2c1
9.6	AttenGpKa training set	0	-1	Nc1ccc2ccc(O)cc2c1,[NH3+]c1ccc2ccc([O-])cc2c1	Nc1ccc2ccc([O-])cc2c1	mol3532	Nc1ccc2ccc(O)cc2c1
3.925	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc(O)cc2c1	Nc1ccc2ccc(O)cc2c1,[NH3+]c1ccc2ccc([O-])cc2c1	mol3532	Nc1ccc2ccc(O)cc2c1
3.627	IUPAC digitized pKa	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.827	IUPAC digitized pKa	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
3.54	IUPAC digitized pKa	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.55	IUPAC digitized pKa	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.55000019073486	QSARToolbox	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
3.53999996185303	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
3.62700009346008	QSARToolbox	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.82699966430664	QSARToolbox	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
8.73	AttenGpKa training set	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
4.11	AttenGpKa training set	-1	-2	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol3533	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
2.82	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc2ccccc12	Nc1cc(I)cc2ccccc12	mol1197	Nc1cc(I)cc2ccccc12
2.8199999332428	QSARToolbox	1	0	[NH3+]c1cc(I)cc2ccccc12	Nc1cc(I)cc2ccccc12	mol1197	Nc1cc(I)cc2ccccc12
3.41	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)c2ccccc2c1	Nc1cc(I)c2ccccc2c1	mol2429	Nc1cc(I)c2ccccc2c1
3.41000008583069	QSARToolbox	1	0	[NH3+]c1cc(I)c2ccccc2c1	Nc1cc(I)c2ccccc2c1	mol2429	Nc1cc(I)c2ccccc2c1
3.26	IUPAC digitized pKa	1	0	COc1cc([NH3+])c2ccccc2c1	COc1cc(N)c2ccccc2c1	mol1198	COc1cc(N)c2ccccc2c1
3.25999999046326	QSARToolbox	1	0	COc1cc([NH3+])c2ccccc2c1	COc1cc(N)c2ccccc2c1	mol1198	COc1cc(N)c2ccccc2c1
3.9	IUPAC digitized pKa	1	0	COc1ccc2c([NH3+])cccc2c1	COc1ccc2c(N)cccc2c1	mol1199	COc1ccc2c(N)cccc2c1
3.90000009536743	QSARToolbox	1	0	COc1ccc2c([NH3+])cccc2c1	COc1ccc2c(N)cccc2c1	mol1199	COc1ccc2c(N)cccc2c1
4.07	IUPAC digitized pKa	1	0	COc1ccc2cccc([NH3+])c2c1	COc1ccc2cccc(N)c2c1	mol1200	COc1ccc2cccc(N)c2c1
4.69999980926514	QSARToolbox	1	0	COc1ccc2cccc([NH3+])c2c1	COc1ccc2cccc(N)c2c1	mol1200	COc1ccc2cccc(N)c2c1
4.05	IUPAC digitized pKa	1	0	COc1cc([NH3+])cc2ccccc12	COc1cc(N)cc2ccccc12	mol1201	COc1cc(N)cc2ccccc12
4.5	QSARToolbox	1	0	COc1cc([NH3+])cc2ccccc12	COc1cc(N)cc2ccccc12	mol1201	COc1cc(N)cc2ccccc12
4.64	IUPAC digitized pKa	1	0	COc1ccc2cc([NH3+])ccc2c1	COc1ccc2cc(N)ccc2c1	mol1202	COc1ccc2cc(N)ccc2c1
4.6399998664856	QSARToolbox	1	0	COc1ccc2cc([NH3+])ccc2c1	COc1ccc2cc(N)ccc2c1	mol1202	COc1ccc2cc(N)ccc2c1
4.19	IUPAC digitized pKa	1	0	COc1ccc2ccc([NH3+])cc2c1	COc1ccc2ccc(N)cc2c1	mol2107	COc1ccc2ccc(N)cc2c1
4.19000005722046	QSARToolbox	1	0	COc1ccc2ccc([NH3+])cc2c1	COc1ccc2ccc(N)cc2c1	mol2107	COc1ccc2ccc(N)cc2c1
3.12	IUPAC digitized pKa	1	0	COC(=O)c1cc([NH3+])c2ccccc2c1	COC(=O)c1cc(N)c2ccccc2c1	mol1203	COC(=O)c1cc(N)c2ccccc2c1
3.11999988555908	QSARToolbox	1	0	COC(=O)c1cc([NH3+])c2ccccc2c1	COC(=O)c1cc(N)c2ccccc2c1	mol1203	COC(=O)c1cc(N)c2ccccc2c1
3.38	IUPAC digitized pKa	1	0	COC(=O)c1cc([NH3+])cc2ccccc12	COC(=O)c1cc(N)cc2ccccc12	mol2430	COC(=O)c1cc(N)cc2ccccc12
3.38000011444092	QSARToolbox	1	0	COC(=O)c1cc([NH3+])cc2ccccc12	COC(=O)c1cc(N)cc2ccccc12	mol2430	COC(=O)c1cc(N)cc2ccccc12
3.96	IUPAC digitized pKa	1	0	Cc1cc([NH3+])c2ccccc2c1	Cc1cc(N)c2ccccc2c1	mol2108	Cc1cc(N)c2ccccc2c1
3.96000003814697	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2c1	Cc1cc(N)c2ccccc2c1	mol2108	Cc1cc(N)c2ccccc2c1
-1.74	IUPAC digitized pKa	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
-1.6	Datawarrior	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
-1.74000000953674	QSARToolbox	1	0	[NH3+]c1c([N+](=O)[O-])ccc2ccccc12	Nc1c([N+](=O)[O-])ccc2ccccc12	mol3534	Nc1c([N+](=O)[O-])ccc2ccccc12
2.07	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.24	Datawarrior	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.26999998092651	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.22000002861023	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
2.70000004768372	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc2ccccc12	Nc1cc([N+](=O)[O-])cc2ccccc12	mol2109	Nc1cc([N+](=O)[O-])cc2ccccc12
0.54	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.53	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.52999997	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.540000021457672	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.680000007152557	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
0.389999985694885	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])c2ccccc12	Nc1ccc([N+](=O)[O-])c2ccccc12	mol1204	Nc1ccc([N+](=O)[O-])c2ccccc12
2.73	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.8	Datawarrior	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.79999995231628	QSARToolbox	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.73000001907349	QSARToolbox	1	0	[NH3+]c1cccc2c([N+](=O)[O-])cccc12	Nc1cccc2c([N+](=O)[O-])cccc12	mol1205	Nc1cccc2c([N+](=O)[O-])cccc12
2.89	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
3.15	Datawarrior	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
3.1500001	OCHEM	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
3.15000009536743	QSARToolbox	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
2.89000010490417	QSARToolbox	1	0	[NH3+]c1cccc2cc([N+](=O)[O-])ccc12	Nc1cccc2cc([N+](=O)[O-])ccc12	mol1206	Nc1cccc2cc([N+](=O)[O-])ccc12
2.55	IUPAC digitized pKa	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.83	Datawarrior	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.8299999	OCHEM	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.82999992370605	QSARToolbox	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.54999995231628	QSARToolbox	1	0	[NH3+]c1cccc2ccc([N+](=O)[O-])cc12	Nc1cccc2ccc([N+](=O)[O-])cc12	mol1207	Nc1cccc2ccc([N+](=O)[O-])cc12
2.79	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccc([N+](=O)[O-])c12	Nc1cccc2cccc([N+](=O)[O-])c12	mol2431	Nc1cccc2cccc([N+](=O)[O-])c12
2.78999996185303	QSARToolbox	1	0	[NH3+]c1cccc2cccc([N+](=O)[O-])c12	Nc1cccc2cccc([N+](=O)[O-])c12	mol2431	Nc1cccc2cccc([N+](=O)[O-])c12
-0.85	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
-0.92	Datawarrior	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
-0.92000002	OCHEM	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
-0.850000023841858	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2c1[N+](=O)[O-]	Nc1ccc2ccccc2c1[N+](=O)[O-]	mol1208	Nc1ccc2ccccc2c1[N+](=O)[O-]
1.48	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2cc1[N+](=O)[O-]	Nc1cc2ccccc2cc1[N+](=O)[O-]	mol1209	Nc1cc2ccccc2cc1[N+](=O)[O-]
1.48000001907349	QSARToolbox	1	0	[NH3+]c1cc2ccccc2cc1[N+](=O)[O-]	Nc1cc2ccccc2cc1[N+](=O)[O-]	mol1209	Nc1cc2ccccc2cc1[N+](=O)[O-]
2.43	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.62	Datawarrior	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.6199999	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.60999989509583	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.63000011444092	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
2.4300000667572	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])c2ccccc2c1	Nc1cc([N+](=O)[O-])c2ccccc2c1	mol1210	Nc1cc([N+](=O)[O-])c2ccccc2c1
3.01	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.16	Datawarrior	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.1600001	OCHEM	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.16000008583069	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc2c([N+](=O)[O-])cccc2c1	Nc1ccc2c([N+](=O)[O-])cccc2c1	mol1211	Nc1ccc2c([N+](=O)[O-])cccc2c1
2.62	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.9	Datawarrior	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.9000001	OCHEM	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.90000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
2.61999988555908	QSARToolbox	1	0	[NH3+]c1ccc2cc([N+](=O)[O-])ccc2c1	Nc1ccc2cc([N+](=O)[O-])ccc2c1	mol1212	Nc1ccc2cc([N+](=O)[O-])ccc2c1
3.1	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
3.13	Datawarrior	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
3.1300001	OCHEM	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
3.13000011444092	QSARToolbox	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc2ccc([N+](=O)[O-])cc2c1	Nc1ccc2ccc([N+](=O)[O-])cc2c1	mol2110	Nc1ccc2ccc([N+](=O)[O-])cc2c1
2.73	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.86	Datawarrior	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.8599999	OCHEM	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.85999989509583	QSARToolbox	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
2.73000001907349	QSARToolbox	1	0	[NH3+]c1ccc2cccc([N+](=O)[O-])c2c1	Nc1ccc2cccc([N+](=O)[O-])c2c1	mol1213	Nc1ccc2cccc([N+](=O)[O-])c2c1
9.63	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.66	Datawarrior	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.6599998	OCHEM	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.65999984741211	QSARToolbox	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.63000011444092	QSARToolbox	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol3535	NC1CCCc2ccccc21
9.93	IUPAC digitized pKa	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.97	Datawarrior	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.9700003	OCHEM	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.97000026702881	QSARToolbox	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.93000030517578	QSARToolbox	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol3536	NC1CCc2ccccc2C1
9.71	IUPAC digitized pKa	1	0	CCCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCCN(C)[C@@H]1CCc2ccccc2C1	mol3537	CCCCN(C)C1CCc2ccccc2C1
9.71000003814697	QSARToolbox	1	0	CCCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCCN(C)[C@@H]1CCc2ccccc2C1	mol3537	CCCCN(C)C1CCc2ccccc2C1
5.87	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])c2ccccc12	Nc1ccc(N)c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
2.78	IUPAC digitized pKa	2	1	[NH3+]c1ccc([NH3+])c2ccccc12	Nc1ccc([NH3+])c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
5.57	OCHEM	1	0	Nc1ccc([NH3+])c2ccccc12	Nc1ccc(N)c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
5.86999988555908	QSARToolbox	1	0	Nc1ccc([NH3+])c2ccccc12	Nc1ccc(N)c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
2.77999997138977	QSARToolbox	2	1	[NH3+]c1ccc([NH3+])c2ccccc12	Nc1ccc([NH3+])c2ccccc12	mol3538	Nc1ccc(N)c2ccccc12
4.21	IUPAC digitized pKa	1	0	Nc1cccc2c([NH3+])cccc12	Nc1cccc2c(N)cccc12	mol3539	Nc1cccc2c(N)cccc12
4.44	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1cccc2c([NH3+])cccc12	Nc1cccc2c(N)cccc12	mol3539	Nc1cccc2c(N)cccc12
4.66	IUPAC digitized pKa	1	0	Nc1ccc2ccc([NH3+])cc2c1	Nc1ccc2ccc(N)cc2c1	mol3540	Nc1ccc2ccc(N)cc2c1
3.14	IUPAC digitized pKa	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
4.7	IUPAC digitized pKa	1	0	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c([O-])c2ccccc12,Nc1cc([NH3+])c2ccccc2c1[O-],Nc1cc(N)c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
10.18	IUPAC digitized pKa	0	-1	Nc1cc([NH3+])c([O-])c2ccccc12,Nc1cc([NH3+])c2ccccc2c1[O-],Nc1cc(N)c2ccccc2c1O	Nc1cc(N)c2ccccc2c1[O-]	mol3541	Nc1cc(N)c2ccccc2c1O
3.14000010490417	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
4.69999980926514	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c([O-])c2ccccc12,Nc1cc([NH3+])c2ccccc2c1[O-],Nc1cc(N)c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
1.17999994754791	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,[NH3+]c1cc([NH3+])c2ccccc2c1[O-],Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
4.566	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.57	Datawarrior	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.5700002	OCHEM	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.57000017166138	QSARToolbox	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.56599998474121	QSARToolbox	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
4.735	AttenGpKa training set	1	0	C[NH+](C)c1ccc2ccccc2c1	CN(C)c1ccc2ccccc2c1	mol2432	CN(C)c1ccc2ccccc2c1
9.5	IUPAC digitized pKa	1	0	C[NH+](C)[C@H]1CCc2ccccc2C1	CN(C)[C@H]1CCc2ccccc2C1	mol3542	CN(C)C1CCc2ccccc2C1
3.67	IUPAC digitized pKa	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
3.7	Datawarrior	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
3.70000004768372	QSARToolbox	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
3.67000007629395	QSARToolbox	1	0	C[NH2+]c1cccc2ccccc12	CNc1cccc2ccccc12	mol1222	CNc1cccc2ccccc12
9.83	IUPAC digitized pKa	1	0	CCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCN(C)[C@@H]1CCc2ccccc2C1	mol3543	CCCN(C)C1CCc2ccccc2C1
5.2	IUPAC digitized pKa	2	1	[NH3+]c1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
3.9	IUPAC digitized pKa	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
4.9	OCHEM	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
5.19999980926514	QSARToolbox	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
3.90000009536743	QSARToolbox	1	0	Nc1ccc(C=Cc2ccc([NH3+])cc2)cc1	Nc1ccc(C=Cc2ccc(N)cc2)cc1	mol3544	Nc1ccc(C=Cc2ccc(N)cc2)cc1
4.67	IUPAC digitized pKa	1	0	Cc1ccccc1C=Cc1ccc([NH+](C)C)cc1	Cc1ccccc1C=Cc1ccc(N(C)C)cc1	mol3545	Cc1ccccc1C=Cc1ccc(N(C)C)cc1
4.5900002	OCHEM	1	0	Cc1ccccc1C=Cc1ccc([NH+](C)C)cc1	Cc1ccccc1C=Cc1ccc(N(C)C)cc1	mol3545	Cc1ccccc1C=Cc1ccc(N(C)C)cc1
6.84	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.9	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.93	Datawarrior	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.9299998	OCHEM	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.90000009536743	QSARToolbox	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.96000003814697	QSARToolbox	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
1.39	AttenGpKa training set	1	0	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol3546	CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
5.38	IUPAC digitized pKa	2	1	[NH3+]c1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	mol3547	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1
5.83	Datawarrior	1	0	Nc1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1	mol3547	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1
5.8299999	OCHEM	1	0	Nc1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1	mol3547	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1
5.82999992370606	QSARToolbox	1	0	Nc1ccc(C(O)(c2ccccc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1	mol3547	Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1
7.57	IUPAC digitized pKa	3	2	[NH3+]c1ccc(C(O)(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(O)(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)cc1	mol3548	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
13.0	IUPAC digitized pKa	0	-1	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1	Nc1ccc(C([O-])(c2ccc(N)cc2)c2ccc(N)cc2)cc1	mol3548	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
7.57000017166138	QSARToolbox	0	-1	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1	Nc1ccc(C([O-])(c2ccc(N)cc2)c2ccc(N)cc2)cc1	mol3548	Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1
4.75	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	mol3549	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
4.82	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	mol3549	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
3.56	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	mol3549	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
3.54	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	mol3549	CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
7.9	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.9	Datawarrior	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.9000001	OCHEM	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
7.90000009536743	QSARToolbox	1	0	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc([NH+](CC)CC)cc2)cc1	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1	mol3550	CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1
9.36	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C([O-])(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	mol3551	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
9.35999965667725	QSARToolbox	0	-1	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(C([O-])(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	mol3551	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
2.23	AttenGpKa training set	3	2	C[NH+](C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1	mol3551	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
6.23	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2cccc(Br)c2)cc1	CN(C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2cccc(Br)c2)cc1	mol3552	CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1
11.07	IUPAC digitized pKa	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
10.93	IUPAC digitized pKa	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
10.99	Datawarrior	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
11.1	OCHEM	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
10.89	Baltruschat ChEMBL	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
11.6999998092651	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
10.8900003433228	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
11.1000003814697	QSARToolbox	1	0	C1CCC[NH2+]CC1	C1CCCNCC1	mol194	C1CCCNCC1
11.29	IUPAC digitized pKa	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.04	IUPAC digitized pKa	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.3	OCHEM	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.165	OCHEM	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
10.7	Baltruschat ChEMBL	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.289999961853	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.3999996185303	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
11.039999961853	QSARToolbox	1	0	C1C[NH2+]C1	C1CNC1	mol173	C1CNC1
10.4	IUPAC digitized pKa	1	0	C[NH+]1CCC1	CN1CCC1	mol2113	CN1CCC1
8.01	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.04	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.79	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.98	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.9	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.88	IUPAC digitized pKa	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
6.05	Datawarrior	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.0	OCHEM	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
6.0500002	OCHEM	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.10000038146973	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.78999996185303	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.90000009536743	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
6.1100001335144	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
5.98999977111816	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
8.03999996185303	QSARToolbox	1	0	C1C[NH2+]1	C1CN1	mol170	C1CN1
7.86	IUPAC digitized pKa	1	0	CCCC[NH+]1CC1	CCCCN1CC1	mol2114	CCCCN1CC1
7.8600001335144	QSARToolbox	1	0	CCCC[NH+]1CC1	CCCCN1CC1	mol2114	CCCCN1CC1
8.18	IUPAC digitized pKa	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
8.19	Datawarrior	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
8.1899996	OCHEM	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
8.18000030517578	QSARToolbox	1	0	CC[C@H]1C[NH+]1CC	CC[C@H]1CN1CC	mol3554	CCC1CN1CC
8.64	IUPAC digitized pKa	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.61	IUPAC digitized pKa	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.37	Datawarrior	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.3699999	OCHEM	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.625	OCHEM	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.64000034332275	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.60999965667725	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.3600001335144	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
5.38000011444092	QSARToolbox	1	0	CC1(C)C[NH2+]1	CC1(C)CN1	mol1227	CC1(C)CN1
8.72	IUPAC digitized pKa	1	0	C[C@@H]1[NH2+][C@@H]1C	C[C@@H]1N[C@@H]1C	mol3555	C[C@@H]1N[C@@H]1C
5.34	Datawarrior	1	0	C[C@@H]1[NH2+][C@@H]1C	C[C@@H]1N[C@@H]1C	mol3555	C[C@@H]1N[C@@H]1C
5.34000015258789	QSARToolbox	1	0	C[C@@H]1[NH2+][C@@H]1C	C[C@@H]1N[C@@H]1C	mol3555	C[C@@H]1N[C@@H]1C
8.69	IUPAC digitized pKa	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
5.33	Datawarrior	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
8.7	OCHEM	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
5.32999992370606	QSARToolbox	1	0	C[C@@H]1[NH2+][C@H]1C	C[C@@H]1N[C@H]1C	mol1228	C[C@@H]1N[C@H]1C
7.93	IUPAC digitized pKa	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
7.91	Datawarrior	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
7.9099998	OCHEM	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
6.09000015258789	QSARToolbox	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
7.92999982833862	QSARToolbox	1	0	CC[NH+]1CC1	CCN1CC1	mol1229	CCN1CC1
8.31	IUPAC digitized pKa	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.29	IUPAC digitized pKa	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
5.69	Datawarrior	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
5.6900001	OCHEM	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.3	OCHEM	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
5.69000005722046	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
5.69999980926514	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.3100004196167	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.28999996185303	QSARToolbox	1	0	CC[C@@H]1C[NH2+]1	CC[C@@H]1CN1	mol3556	CCC1CN1
8.56	IUPAC digitized pKa	1	0	CC[NH+]1[C@H](C)[C@@H]1C	CCN1[C@H](C)[C@@H]1C	mol1230	CCN1[C@H](C)[C@@H]1C
8.57	Datawarrior	1	0	CC[NH+]1[C@H](C)[C@@H]1C	CCN1[C@H](C)[C@@H]1C	mol1230	CCN1[C@H](C)[C@@H]1C
5.42999982833862	QSARToolbox	1	0	CC[NH+]1[C@H](C)[C@@H]1C	CCN1[C@H](C)[C@@H]1C	mol1230	CCN1[C@H](C)[C@@H]1C
9.47	IUPAC digitized pKa	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol3557	CCN1[C@@H](C)[C@@H]1C
9.41	Datawarrior	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol3557	CCN1[C@@H](C)[C@@H]1C
9.74	AttenGpKa training set	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol3557	CCN1[C@@H](C)[C@@H]1C
7.86	IUPAC digitized pKa	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
7.9	OCHEM	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
7.8600001	OCHEM	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
7.8600001335144	QSARToolbox	1	0	C[NH+]1CC1	CN1CC1	mol172	CN1CC1
9.86	IUPAC digitized pKa	1	0	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	NCCNCc1ccoc1	mol3562	NCCNCc1ccoc1
6.7	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1ccoc1	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	mol3562	NCCNCc1ccoc1
9.85999965667725	QSARToolbox	1	0	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	NCCNCc1ccoc1	mol3562	NCCNCc1ccoc1
6.69999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]Cc1ccoc1	[NH3+]CCNCc1ccoc1,NCC[NH2+]Cc1ccoc1	mol3562	NCCNCc1ccoc1
8.89	IUPAC digitized pKa	1	0	[NH3+]Cc1ccco1	NCc1ccco1	mol670	NCc1ccco1
8.89000034332275	QSARToolbox	1	0	[NH3+]Cc1ccco1	NCc1ccco1	mol670	NCc1ccco1
11.963	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.786	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.613	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.443	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.28	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.123	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.974	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.818	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.67	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.526	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.384	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.98	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.19	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.11	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.07	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.22	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.92	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.38	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.06	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
10.76	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.93	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.2	IUPAC digitized pKa	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.24	Datawarrior	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.12	OCHEM	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.1	OCHEM	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.115	OCHEM	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
11.17	AttenGpKa training set	1	0	C1CC[NH2+]CC1	C1CCNCC1	mol184	C1CCNCC1
8.8	IUPAC digitized pKa	1	0	CC(=O)[C@H](C[NH+]1CCCCC1)c1ccccc1	CC(=O)[C@H](CN1CCCCC1)c1ccccc1	mol3563	CC(=O)C(CN1CCCCC1)c1ccccc1
8.80000019073486	QSARToolbox	1	0	CC(=O)[C@H](C[NH+]1CCCCC1)c1ccccc1	CC(=O)[C@H](CN1CCCCC1)c1ccccc1	mol3563	CC(=O)C(CN1CCCCC1)c1ccccc1
9.63	IUPAC digitized pKa	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.65	IUPAC digitized pKa	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.66	Datawarrior	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.7	Organic Oxygen Acids and Nitrogen Bases	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.6599998	OCHEM	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.639999	OCHEM	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.68000030517578	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.64999961853027	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.63000011444092	QSARToolbox	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.68	AttenGpKa training set	1	0	C=CC[NH+]1CCCCC1	C=CCN1CCCCC1	mol1235	C=CCN1CCCCC1
9.89	IUPAC digitized pKa	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
6.38	IUPAC digitized pKa	2	1	[NH3+]CC[NH+]1CCCCC1	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	mol3564	NCCN1CCCCC1
9.46	IUPAC digitized pKa	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
6.17	IUPAC digitized pKa	2	1	[NH3+]CC[NH+]1CCCCC1	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	mol3564	NCCN1CCCCC1
9.675	OCHEM	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
9.89000034332275	QSARToolbox	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
9.46000003814697	QSARToolbox	1	0	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	NCCN1CCCCC1	mol3564	NCCN1CCCCC1
6.38000011444092	QSARToolbox	2	1	[NH3+]CC[NH+]1CCCCC1	NCC[NH+]1CCCCC1,[NH3+]CCN1CCCCC1	mol3564	NCCN1CCCCC1
9.58	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH+]1CCCOCc1ccccc1	C[C@H]1CCCCN1CCCOCc1ccccc1	mol3565	CC1CCCCN1CCCOCc1ccccc1
9.54	IUPAC digitized pKa	1	0	C[C@H]1C[C@H](OCc2ccccc2)CC(C)(C)[NH2+]1	C[C@H]1C[C@H](OCc2ccccc2)CC(C)(C)N1	mol3566	CC1CC(OCc2ccccc2)CC(C)(C)N1
9.03	IUPAC digitized pKa	1	0	O=C(Cc1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1	O=C(Cc1ccccc1)[C@@H](CN1CCCCC1)c1ccccc1	mol3567	O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1
9.30000019073486	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1	O=C(Cc1ccccc1)[C@@H](CN1CCCCC1)c1ccccc1	mol3567	O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1
10.47	IUPAC digitized pKa	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
10.43	IUPAC digitized pKa	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
10.45	OCHEM	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
10.42	AttenGpKa training set	1	0	CCCC[NH+]1CCCCC1	CCCCN1CCCCC1	mol1238	CCCCN1CCCCC1
10.7	IUPAC digitized pKa	1	0	CCCC[NH+]1CCCC[C@@H]1C	CCCCN1CCCC[C@@H]1C	mol3568	CCCCN1CCCCC1C
8.02	IUPAC digitized pKa	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.07	Datawarrior	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.0699997	OCHEM	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.06999969482422	QSARToolbox	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.19999980926514	QSARToolbox	1	0	N#CC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol3569	N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
4.55	IUPAC digitized pKa	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
4.5500002	OCHEM	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
4.525	OCHEM	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
4.55000019073486	QSARToolbox	1	0	N#CC[NH+]1CCCCC1	N#CCN1CCCCC1	mol3570	N#CCN1CCCCC1
7.68	IUPAC digitized pKa	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
8.93	IUPAC digitized pKa	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.73	Datawarrior	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.67999982833862	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
8.93000030517578	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.73000001907349	QSARToolbox	1	0	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol3571	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
7.49	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.83	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.54	Datawarrior	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.16	OCHEM	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.53999996185303	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
7.48999977111816	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
8.82999992370606	QSARToolbox	1	0	C[C@H](C[NH+]1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	C[C@H](CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1	mol3572	CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1
9.22	IUPAC digitized pKa	1	0	CC(C)(C#N)[NH+]1CCCCC1	CC(C)(C#N)N1CCCCC1	mol2117	CC(C)(C#N)N1CCCCC1
9.22000026702881	QSARToolbox	1	0	CC(C)(C#N)[NH+]1CCCCC1	CC(C)(C#N)N1CCCCC1	mol2117	CC(C)(C#N)N1CCCCC1
7.99	IUPAC digitized pKa	1	0	O=C(Nc1ccccc1)Nc1ccc(C[C@H](C[NH+]2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	O=C(Nc1ccccc1)Nc1ccc(C[C@H](CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	mol3573	O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
7.98999977111816	QSARToolbox	1	0	O=C(Nc1ccccc1)Nc1ccc(C[C@H](C[NH+]2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	O=C(Nc1ccccc1)Nc1ccc(C[C@H](CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	mol3573	O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
10.22	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol1240	C[C@@H]1CCCCN1C
10.92	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
10.1	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
11.07	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
10.83	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
10.99	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH2+]1	C[C@@H]1CCC[C@H](C)N1	mol2435	C[C@@H]1CCC[C@H](C)N1
9.403	IUPAC digitized pKa	1	0	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	CN(C)CCN1CCCCC1	mol3574	CN(C)CCN1CCCCC1
5.975	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+]1CCCCC1	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	mol3574	CN(C)CCN1CCCCC1
5.96999979019165	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCCC1	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	mol3574	CN(C)CCN1CCCCC1
9.43000030517578	QSARToolbox	1	0	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	CN(C)CCN1CCCCC1	mol3574	CN(C)CCN1CCCCC1
5.97499990463257	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCCC1	C[NH+](C)CCN1CCCCC1,CN(C)CC[NH+]1CCCCC1	mol3574	CN(C)CCN1CCCCC1
9.45	IUPAC digitized pKa	1	0	C[C@H](C(=O)C(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](C(=O)C(c1ccccc1)c1ccccc1)N1CCCCC1	mol3575	CC(C(=O)C(c1ccccc1)c1ccccc1)N1CCCCC1
8.91	IUPAC digitized pKa	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
8.96	Datawarrior	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
8.96000003814697	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
8.90999984741211	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1	mol2119	c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
10.45	IUPAC digitized pKa	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
10.68	Datawarrior	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
10.4499998092651	QSARToolbox	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
10.41	AttenGpKa training set	1	0	CC[NH+]1CCCCC1	CCN1CCCCC1	mol2436	CCN1CCCCC1
8.81	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.86	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.8599997	OCHEM	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.8100004196167	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.85999965667725	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.53	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
10.35	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
8.58	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
8.5799999	OCHEM	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol3576	CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
9.4	IUPAC digitized pKa	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCCC1	mol3577	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1
9.39999961853027	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCCC1	mol3577	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1
9.09	IUPAC digitized pKa	1	0	CC[C@H]1CCC[NH2+][C@@H]1O	CC[C@H]1CCCN[C@@H]1O	mol3578	CCC1CCCNC1O
9.89999961853027	QSARToolbox	1	0	CC[C@H]1CCC[NH2+][C@@H]1O	CC[C@H]1CCCN[C@@H]1O	mol3578	CCC1CCCNC1O
10.66	IUPAC digitized pKa	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol3579	CCN1CCCCC1C
10.68	Datawarrior	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol3579	CCN1CCCCC1C
10.85333333	AttenGpKa training set	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol3579	CCN1CCCCC1C
10.5	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH+]1CC(C)(C)O	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O	mol1243	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O
10.65	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH+]1CC(C)(C)O	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O	mol1243	C[C@@H]1CCC[C@H](C)N1CC(C)(C)O
9.48	IUPAC digitized pKa	1	0	OC(CN1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)CN1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
7.47	IUPAC digitized pKa	2	1	OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)C[NH+]1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
9.18	OCHEM	2	1	OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)C[NH+]1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
9.47999954223633	QSARToolbox	1	0	OC(CN1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)CN1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
7.46999979019165	QSARToolbox	2	1	OC(C[NH+]1CCCCC1)C[NH+]1CCCCC1	OC(CN1CCCCC1)C[NH+]1CCCCC1	mol3580	OC(CN1CCCCC1)CN1CCCCC1
10.07	IUPAC digitized pKa	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
9.42	IUPAC digitized pKa	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.08	IUPAC digitized pKa	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.19	IUPAC digitized pKa	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.38	IUPAC digitized pKa	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.1	OCHEM	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.135	OCHEM	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
8.1	Baltruschat ChEMBL	1	0	C[NH+]1CCCCC1	CN1CCCCC1	mol195	CN1CCCCC1
10.92	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
10.09	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
11.02	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
11.08	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
10.95	IUPAC digitized pKa	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
10.98	Datawarrior	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
11.015	OCHEM	1	0	C[C@H]1CCCC[NH2+]1	C[C@H]1CCCCN1	mol3581	CC1CCCCN1
11.07	IUPAC digitized pKa	1	0	C[C@H]1CCC[NH2+]C1	C[C@H]1CCCNC1	mol1246	C[C@H]1CCCNC1
8.65	IUPAC digitized pKa	1	0	C[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CN1CCC(c2ccccc2)(c2ccccc2)CC1	mol1247	CN1CCC(c2ccccc2)(c2ccccc2)CC1
8.64999961853027	QSARToolbox	1	0	C[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CN1CCC(c2ccccc2)(c2ccccc2)CC1	mol1247	CN1CCC(c2ccccc2)(c2ccccc2)CC1
8.75	IUPAC digitized pKa	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.8	Datawarrior	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.8000002	OCHEM	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.80000019073486	QSARToolbox	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1	mol3582	CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1
8.41	IUPAC digitized pKa	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.46	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.46000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
8.40999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol3583	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1
7.41	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
7.46	Datawarrior	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
7.46000003814697	QSARToolbox	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
7.40999984741211	QSARToolbox	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol3584	CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C
8.23	IUPAC digitized pKa	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.28	Datawarrior	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.2799997	OCHEM	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.27999973297119	QSARToolbox	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.22999954223633	QSARToolbox	1	0	C[C@H]1CCC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@H]1CCCN([C@H](C)C=C(c2cccs2)c2cccs2)C1	mol3585	CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1
8.15	IUPAC digitized pKa	1	0	CC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol3586	CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
8.2	Datawarrior	1	0	CC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol3586	CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
8.1999998	OCHEM	1	0	CC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol3586	CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
8.19999980926514	QSARToolbox	1	0	CC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol3586	CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
9.67	IUPAC digitized pKa	1	0	CC[C@H](C)[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CC[C@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1	mol3587	CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
9.67000007629395	QSARToolbox	1	0	CC[C@H](C)[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CC[C@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1	mol3587	CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
11.19	IUPAC digitized pKa	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
10.57	IUPAC digitized pKa	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
11.25	Datawarrior	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
10.6300001144409	QSARToolbox	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
11.1899995803833	QSARToolbox	1	0	C[NH+]1C(C)(C)CCCC1(C)C	CN1C(C)(C)CCCC1(C)C	mol1254	CN1C(C)(C)CCCC1(C)C
9.47	IUPAC digitized pKa	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
6.25	IUPAC digitized pKa	2	1	C1CC[NH+](CC[NH+]2CCCCC2)CC1	C1CCN(CC[NH+]2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.43	Datawarrior	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
6.12	Datawarrior	2	1	C1CC[NH+](CC[NH+]2CCCCC2)CC1	C1CCN(CC[NH+]2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.4300003	OCHEM	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.17	OCHEM	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
6.55	OCHEM	2	1	C1CC[NH+](CC[NH+]2CCCCC2)CC1	C1CCN(CC[NH+]2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.47000026702881	QSARToolbox	1	0	C1CCN(CC[NH+]2CCCCC2)CC1	C1CCN(CCN2CCCCC2)CC1	mol3588	C1CCN(CCN2CCCCC2)CC1
9.95	IUPAC digitized pKa	1	0	C1CCN(CCC[NH+]2CCCCC2)CC1	C1CCN(CCCN2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
7.9	IUPAC digitized pKa	2	1	C1CC[NH+](CCC[NH+]2CCCCC2)CC1	C1CCN(CCC[NH+]2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
10.08	Datawarrior	1	0	C1CCN(CCC[NH+]2CCCCC2)CC1	C1CCN(CCCN2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
7.97	Datawarrior	2	1	C1CC[NH+](CCC[NH+]2CCCCC2)CC1	C1CCN(CCC[NH+]2CCCCC2)CC1	mol3589	C1CCN(CCCN2CCCCC2)CC1
10.16	IUPAC digitized pKa	1	0	C1CC[C@H]([C@@H]2CCCC[NH2+]2)NC1	C1CC[C@@H]([C@H]2CCCCN2)NC1	mol3590	C1CCC(C2CCCCN2)NC1
9.9	OCHEM	2	1	C1CC[C@@H]([C@H]2CCCC[NH2+]2)[NH2+]C1	C1CC[C@H]([C@@H]2CCCC[NH2+]2)NC1	mol3590	C1CCC(C2CCCCN2)NC1
10.41	IUPAC digitized pKa	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.45	Datawarrior	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.5	OCHEM	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.48	AttenGpKa training set	1	0	CCC[NH+]1CCCCC1	CCCN1CCCCC1	mol221	CCCN1CCCCC1
10.9	IUPAC digitized pKa	1	0	CCC[C@@H]1CCCC[NH2+]1	CCC[C@@H]1CCCCN1	mol3591	CCCC1CCCCN1
11.0	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC[C@@H]1CCCC[NH2+]1	CCC[C@@H]1CCCCN1	mol3591	CCCC1CCCCN1
3.21	IUPAC digitized pKa	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
11.0	OCHEM	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
8.7	OCHEM	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
8.48	Baltruschat ChEMBL	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
4.80999994277954	QSARToolbox	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol3592	c1cncc([C@@H]2CCCCN2)c1
10.18	IUPAC digitized pKa	1	0	C[C@H]1CC[NH+](C)C(C)(C)C1	C[C@H]1CCN(C)C(C)(C)C1	mol3593	CC1CCN(C)C(C)(C)C1
10.24	Datawarrior	1	0	C[C@H]1CC[NH+](C)C(C)(C)C1	C[C@H]1CCN(C)C(C)(C)C1	mol3593	CC1CCN(C)C(C)(C)C1
10.7	IUPAC digitized pKa	1	0	C[C@H]1CCCC(C)(C)[NH+]1C	C[C@H]1CCCC(C)(C)N1C	mol3594	CC1CCCC(C)(C)N1C
10.76	Datawarrior	1	0	C[C@H]1CCCC(C)(C)[NH+]1C	C[C@H]1CCCC(C)(C)N1C	mol3594	CC1CCCC(C)(C)N1C
11.18	IUPAC digitized pKa	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
10.48	IUPAC digitized pKa	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
10.45	IUPAC digitized pKa	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.07	IUPAC digitized pKa	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.17	Datawarrior	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.72	Organic Oxygen Acids and Nitrogen Bases	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.1	OCHEM	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
10.4700002670288	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.6999998092651	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.2399997711182	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
11.1000003814697	QSARToolbox	1	0	CC1(C)CCCC(C)(C)[NH2+]1	CC1(C)CCCC(C)(C)N1	mol228	CC1(C)CCCC(C)(C)N1
10.15	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.49	IUPAC digitized pKa	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.21	Datawarrior	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.3699998855591	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.210000038147	QSARToolbox	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
10.57	AttenGpKa training set	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol1828	C[C@@H]1CCC[C@H](C)N1C
11.04	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
10.26	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.1	Datawarrior	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.1000003814697	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.3999996185303	QSARToolbox	1	0	C[C@@H]1CC[NH2+]C(C)(C)C1	C[C@@H]1CCNC(C)(C)C1	mol3595	CC1CCNC(C)(C)C1
11.21	IUPAC digitized pKa	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
10.35	IUPAC digitized pKa	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.27	Datawarrior	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.2700004577637	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
11.210000038147	QSARToolbox	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol3596	CC1CCCC(C)(C)N1
5.25	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.29	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.18	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.16	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.22	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.44	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.28	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.11	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.426	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.374	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.322	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.278	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.229	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.186	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.123	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.065	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.003	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.94	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.27	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.99	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.89	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.266	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.198	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.42	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.87	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.54	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.38	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.33	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.95	IUPAC digitized pKa	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26	Datawarrior	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.2600002	OCHEM	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.2	Baltruschat ChEMBL	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17999982833862	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1100001335144	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.28999996185303	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.05999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.97000026702881	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.64999961853027	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.84000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.85000038146973	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34999990463257	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.13000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.11999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.5	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.34000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.94000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32999992370606	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.59000015258789	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.80000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.71000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.1399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.6399998664856	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.17000007629395	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.44999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30999994277954	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23000001907349	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.40000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.15000009536743	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26000022888184	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.65999984741211	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.26999998092651	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.19999980926514	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.82000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.71999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.88000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
3.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.77000045776367	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.36999988555908	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.69000005722046	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.32000017166138	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.30000019073486	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.03000020980835	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.38000011444092	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.75	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
8.14000034332275	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21999979019165	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.21000003814697	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
5.23999977111816	QSARToolbox	1	0	c1cc[nH+]cc1	c1ccncc1	mol3597	c1ccncc1
4.09	IUPAC digitized pKa	1	0	CC(=O)Nc1cccc[nH+]1	CC(=O)Nc1ccccn1	mol1258	CC(=O)Nc1ccccn1
4.0900002	OCHEM	1	0	CC(=O)Nc1cccc[nH+]1	CC(=O)Nc1ccccn1	mol1258	CC(=O)Nc1ccccn1
4.37	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.46	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.44	Datawarrior	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.36	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.4400001	OCHEM	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.41	OCHEM	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.3600001335144	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.46000003814697	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.42999982833862	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.445	AttenGpKa training set	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
5.87	IUPAC digitized pKa	1	0	CC(=O)Nc1cc[nH+]cc1	CC(=O)Nc1ccncc1	mol3599	CC(=O)Nc1ccncc1
5.8699999	OCHEM	1	0	CC(=O)Nc1cc[nH+]cc1	CC(=O)Nc1ccncc1	mol3599	CC(=O)Nc1ccncc1
3.18	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.43	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.32	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.26	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.2	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.12	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.3	IUPAC digitized pKa	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.3199999	OCHEM	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.1800000667572	QSARToolbox	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.51999998092651	QSARToolbox	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
3.365	AttenGpKa training set	1	0	CC(=O)c1ccc[nH+]c1	CC(=O)c1cccnc1	mol3600	CC(=O)c1cccnc1
7.12	IUPAC digitized pKa	1	0	CC(=O)[NH+]=c1ccccn1C	CC(=O)N=c1ccccn1C	mol3601	CC(=O)N=c1ccccn1C
7.1199999	OCHEM	1	0	CC(=O)[NH+]=c1ccccn1C	CC(=O)N=c1ccccn1C	mol3601	CC(=O)N=c1ccccn1C
11.03	IUPAC digitized pKa	1	0	CC(=O)[NH+]=c1ccn(C)cc1	CC(=O)N=c1ccn(C)cc1	mol3602	CC(=O)N=c1ccn(C)cc1
6.82	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.71	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.55	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.4	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.14	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.51	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.86	IUPAC digitized pKa	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.95	Datawarrior	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.9499998	OCHEM	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.765	OCHEM	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.0	Baltruschat ChEMBL	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
-7.6	Baltruschat ChEMBL	2	1	[NH3+]c1cccc[nH+]1	Nc1cccc[nH+]1,[NH3+]c1ccccn1	mol1259	Nc1ccccn1
6.82000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.71000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.55000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.80000019073486	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.38000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.32000017166138	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.1399998664856	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
7.21000003814697	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.8600001335144	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.59000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.40000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.40999984741211	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.90000009536743	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.61999988555908	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.13000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.34000015258789	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
5.44000005722046	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.88000011444092	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
6.92000007629395	QSARToolbox	1	0	Nc1cccc[nH+]1,[NH3+]c1ccccn1	Nc1ccccn1	mol1259	Nc1ccccn1
-7.65	AttenGpKa training set	2	1	[NH3+]c1cccc[nH+]1	Nc1cccc[nH+]1,[NH3+]c1ccccn1	mol1259	Nc1ccccn1
5.94	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.03	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.37	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.91	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.0	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.04	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.08	Datawarrior	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
-1.37	Datawarrior	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
6.0799999	OCHEM	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.30000019073486	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.03000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.94999980926514	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.90999984741211	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
8.14000034332275	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.07000017166138	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.28999996185303	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.78000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
1.77999997138977	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
5.98000001907349	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.1399998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
1.29999995231628	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.5	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
5.8899998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
-1.265	AttenGpKa training set	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
6.035	AttenGpKa training set	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
9.8731	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.7043	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.5486	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.3979	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.2524	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.1141	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.9783	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.8455	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.717	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.5941	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.4768	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
-6.55	IUPAC digitized pKa	2	1	[NH3+]c1cc[nH+]cc1	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	mol3604	Nc1ccncc1
9.13	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.71	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.29	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.89	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.18	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.93	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
8.67	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.7	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.12	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.16	Datawarrior	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.17	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.11	OCHEM	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
9.1599998	OCHEM	1	0	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	Nc1ccncc1	mol3604	Nc1ccncc1
-6.575	AttenGpKa training set	2	1	[NH3+]c1cc[nH+]cc1	[NH3+]c1ccncc1,Nc1cc[nH+]cc1	mol3604	Nc1ccncc1
7.34	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.05	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
6.76	IUPAC digitized pKa	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.15	Datawarrior	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.04	OCHEM	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.1500001	OCHEM	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.15000009536743	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.5	QSARToolbox	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
7.2	AttenGpKa training set	1	0	Nc1cc[nH+]cc1Br,[NH3+]c1ccncc1Br	Nc1ccncc1Br	mol3605	Nc1ccncc1Br
2.4	IUPAC digitized pKa	1	0	[NH3+]c1ncccc1C(=O)O,[NH3+]c1[nH+]cccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)O	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	mol3606	Nc1ncccc1C(=O)O
6.58	IUPAC digitized pKa	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
2.25	IUPAC digitized pKa	1	0	[NH3+]c1ncccc1C(=O)O,[NH3+]c1[nH+]cccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)O	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	mol3606	Nc1ncccc1C(=O)O
6.54	IUPAC digitized pKa	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
6.59	Datawarrior	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
6.5900002	OCHEM	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
6.59000015258789	QSARToolbox	0	-1	[NH3+]c1ncccc1C(=O)[O-],Nc1[nH+]cccc1C(=O)[O-],Nc1ncccc1C(=O)O	Nc1ncccc1C(=O)[O-]	mol3606	Nc1ncccc1C(=O)O
1.33	IUPAC digitized pKa	1	0	[NH3+]c1ccc[nH+]c1C(=O)[O-],Nc1ccc[nH+]c1C(=O)O,[NH3+]c1cccnc1C(=O)O	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
7.18	IUPAC digitized pKa	0	-1	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	Nc1cccnc1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
7.1799998	OCHEM	0	-1	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	Nc1cccnc1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
7.17999982833862	QSARToolbox	0	-1	Nc1cccnc1C(=O)O,[NH3+]c1cccnc1C(=O)[O-],Nc1ccc[nH+]c1C(=O)[O-]	Nc1cccnc1C(=O)[O-]	mol3607	Nc1cccnc1C(=O)O
4.83	IUPAC digitized pKa	1	0	Nc1ccc(Cl)c[nH+]1,[NH3+]c1ccc(Cl)cn1	Nc1ccc(Cl)cn1	mol3608	Nc1ccc(Cl)cn1
4.8299999	OCHEM	1	0	Nc1ccc(Cl)c[nH+]1,[NH3+]c1ccc(Cl)cn1	Nc1ccc(Cl)cn1	mol3608	Nc1ccc(Cl)cn1
4.71	AttenGpKa training set	1	0	Nc1ccc(Cl)c[nH+]1,[NH3+]c1ccc(Cl)cn1	Nc1ccc(Cl)cn1	mol3608	Nc1ccc(Cl)cn1
7.84	IUPAC digitized pKa	1	0	CC1=CCN([NH3+])C(C)=C1,CC1=CC[NH+](N)C(C)=C1	CC1=CCN(N)C(C)=C1	mol3609	CC1=CCN(N)C(C)=C1
9.95	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
9.53	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
9.16	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
9.54	OCHEM	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
9.52999973297119	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1N,Cc1cncc(C)c1[NH3+]	Cc1cncc(C)c1N	mol3610	Cc1cncc(C)c1N
10.03	IUPAC digitized pKa	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.94	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.75	IUPAC digitized pKa	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.78	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.52	IUPAC digitized pKa	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.84	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.17	IUPAC digitized pKa	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.61	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
3.8	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.59	IUPAC digitized pKa	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.92	IUPAC digitized pKa	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.51	Datawarrior	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.93	Datawarrior	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.78	OCHEM	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
9.5100002	OCHEM	1	0	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	NCCc1ccccn1	mol1742	NCCc1ccccn1
3.60999989509583	QSARToolbox	2	1	[NH3+]CCc1cccc[nH+]1	NCCc1cccc[nH+]1,[NH3+]CCc1ccccn1	mol1742	NCCc1ccccn1
9.94	IUPAC digitized pKa	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.49	IUPAC digitized pKa	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.12	IUPAC digitized pKa	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.17	Datawarrior	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.51	OCHEM	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.1700001	OCHEM	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.48999977111816	QSARToolbox	1	0	CCc1cnccc1[NH3+],CCc1c[nH+]ccc1N	CCc1cnccc1N	mol3611	CCc1cnccc1N
9.98	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
9.59	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
9.13	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
9.54	OCHEM	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
9.59000015258789	QSARToolbox	1	0	CC(C)c1c[nH+]ccc1N,CC(C)c1cnccc1[NH3+]	CC(C)c1cnccc1N	mol3612	CC(C)c1cnccc1N
8.62	IUPAC digitized pKa	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
1.85	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.57	IUPAC digitized pKa	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
2.14	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.79	IUPAC digitized pKa	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
2.04	IUPAC digitized pKa	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
3.5	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.47	Datawarrior	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
3.1	Datawarrior	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
9.09	Organic Oxygen Acids and Nitrogen Bases	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.4700003	OCHEM	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.78	OCHEM	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.34000015258789	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
3.09999990463257	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.51000022888184	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
2.79999995231628	QSARToolbox	2	1	[NH3+]Cc1cccc[nH+]1	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	mol3613	NCc1ccccn1
8.77999973297119	QSARToolbox	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
8.88	AttenGpKa training set	1	0	NCc1cccc[nH+]1,[NH3+]Cc1ccccn1	NCc1ccccn1	mol3613	NCc1ccccn1
7.24	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.48	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.2	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.2399998	OCHEM	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.23999977111816	QSARToolbox	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.21	AttenGpKa training set	1	0	Cc1ccc[nH+]c1N,Cc1cccnc1[NH3+]	Cc1cccnc1N	mol2224	Cc1cccnc1N
7.48	IUPAC digitized pKa	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
7.38	IUPAC digitized pKa	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
7.48000001907349	QSARToolbox	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
7.62	AttenGpKa training set	1	0	Cc1ccnc([NH3+])c1,Cc1cc[nH+]c(N)c1	Cc1ccnc(N)c1	mol3614	Cc1ccnc(N)c1
7.22	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
7.2199998	OCHEM	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
7.21999979019165	QSARToolbox	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
7.15	AttenGpKa training set	1	0	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	Cc1ccc(N)nc1	mol1744	Cc1ccc(N)nc1
-6.8	AttenGpKa training set	2	1	Cc1ccc([NH3+])[nH+]c1	Cc1ccc([NH3+])nc1,Cc1ccc(N)[nH+]c1	mol1744	Cc1ccc(N)nc1
7.41	IUPAC digitized pKa	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
7.4	Datawarrior	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
7.4000001	OCHEM	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
7.40000009536743	QSARToolbox	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
7.6	AttenGpKa training set	1	0	Cc1cccc([NH3+])n1,Cc1cccc(N)[nH+]1	Cc1cccc(N)n1	mol1745	Cc1cccc(N)n1
9.88	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.45	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.0	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.15	Datawarrior	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.43	OCHEM	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.1499996	OCHEM	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.44999980926514	QSARToolbox	1	0	Cc1c[nH+]ccc1N,Cc1cnccc1[NH3+]	Cc1cnccc1N	mol3616	Cc1cnccc1N
9.18	IUPAC digitized pKa	1	0	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	Cc1ccc(CN)cn1	mol1743	Cc1ccc(CN)cn1
2.9	IUPAC digitized pKa	2	1	Cc1ccc(C[NH3+])c[nH+]1	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	mol1743	Cc1ccc(CN)cn1
8.83	IUPAC digitized pKa	1	0	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	Cc1ccc(CN)cn1	mol1743	Cc1ccc(CN)cn1
8.7	IUPAC digitized pKa	1	0	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	Cc1ccc(CN)cn1	mol1743	Cc1ccc(CN)cn1
8.48	IUPAC digitized pKa	1	0	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	Cc1ccc(CN)cn1	mol1743	Cc1ccc(CN)cn1
8.764999	OCHEM	1	0	Cc1ccc(CN)c[nH+]1,Cc1ccc(C[NH3+])cn1	Cc1ccc(CN)cn1	mol1743	Cc1ccc(CN)cn1
8.82	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
4.2	IUPAC digitized pKa	1	0	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
1.9	IUPAC digitized pKa	2	1	Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])[nH+]c2)cc1,Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)c[nH+]1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])nc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cn1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
4.19	Datawarrior	1	0	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
8.8199997	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
4.1900001	OCHEM	1	0	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cn1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)[nH+]c2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1	mol3619	Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
8.47	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)cn2)cc1	mol3620	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1
3.0	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cn2)cc1,Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)nc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(N)c[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1	mol3620	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1
1.48	IUPAC digitized pKa	3	2	Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)[nH+]c1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])c[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([NH3+])c[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cn2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]c1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([NH3+])cn2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])c[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(N)c[nH+]2)cc1	mol3620	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1
8.4700003	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(N)cn2)cc1	mol3620	Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1
10.99	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
10.57	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
10.21	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	Cc1nc(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
1.57000005245209	QSARToolbox	2	1	Cc1[nH+]c(C)c(C)c([NH3+])c1C	Cc1nc(C)c(C)c([NH3+])c1C,Cc1[nH+]c(C)c(C)c(N)c1C	mol3621	Cc1nc(C)c(C)c(N)c1C
3.33	IUPAC digitized pKa	1	0	O=C(Nc1cccc[nH+]1)c1ccccc1	O=C(Nc1ccccn1)c1ccccc1	mol3622	O=C(Nc1ccccn1)c1ccccc1
3.3299999	OCHEM	1	0	O=C(Nc1cccc[nH+]1)c1ccccc1	O=C(Nc1ccccn1)c1ccccc1	mol3622	O=C(Nc1ccccn1)c1ccccc1
3.8	IUPAC digitized pKa	1	0	O=C(Nc1ccc[nH+]c1)c1ccccc1	O=C(Nc1cccnc1)c1ccccc1	mol3623	O=C(Nc1cccnc1)c1ccccc1
5.32	IUPAC digitized pKa	1	0	O=C(Nc1cc[nH+]cc1)c1ccccc1	O=C(Nc1ccncc1)c1ccccc1	mol3624	O=C(Nc1ccncc1)c1ccccc1
5.3200002	OCHEM	1	0	O=C(Nc1cc[nH+]cc1)c1ccccc1	O=C(Nc1ccncc1)c1ccccc1	mol3624	O=C(Nc1ccncc1)c1ccccc1
9.89	IUPAC digitized pKa	1	0	Cn1ccc(=[NH+]C(=O)c2ccccc2)cc1	Cn1ccc(=NC(=O)c2ccccc2)cc1	mol3625	Cn1ccc(=NC(=O)c2ccccc2)cc1
9.8900003	OCHEM	1	0	Cn1ccc(=[NH+]C(=O)c2ccccc2)cc1	Cn1ccc(=NC(=O)c2ccccc2)cc1	mol3625	Cn1ccc(=NC(=O)c2ccccc2)cc1
5.13	IUPAC digitized pKa	1	0	c1ccc(Cc2cccc[nH+]2)cc1	c1ccc(Cc2ccccn2)cc1	mol3626	c1ccc(Cc2ccccn2)cc1
5.13000011444092	QSARToolbox	1	0	c1ccc(Cc2cccc[nH+]2)cc1	c1ccc(Cc2ccccn2)cc1	mol3626	c1ccc(Cc2ccccn2)cc1
8.95	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.7	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.15	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.96	IUPAC digitized pKa	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.92	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1cccc[nH+]1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.5	OCHEM	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.94999980926514	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.96000003814697	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.92000007629395	QSARToolbox	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1cccc[nH+]1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
3.9	AttenGpKa training set	2	1	C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1cccc[nH+]1,C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
8.68	AttenGpKa training set	1	0	C[NH+](C)CCN(Cc1ccccc1)c1ccccn1,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccccc1)c1ccccn1	mol1261	CN(C)CCN(Cc1ccccc1)c1ccccn1
5.52	IUPAC digitized pKa	1	0	Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1	Cc1ncc(CO)c(C)c1OCc1ccccc1	mol3629	Cc1ncc(CO)c(C)c1OCc1ccccc1
5.51999998092651	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C)c1OCc1ccccc1	Cc1ncc(CO)c(C)c1OCc1ccccc1	mol3629	Cc1ncc(CO)c(C)c1OCc1ccccc1
0.71	IUPAC digitized pKa	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.9	Datawarrior	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.89999998	OCHEM	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.8049999	OCHEM	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.899999976158142	QSARToolbox	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.709999978542328	QSARToolbox	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
0.805	AttenGpKa training set	1	0	Brc1cccc[nH+]1	Brc1ccccn1	mol3632	Brc1ccccn1
2.99	IUPAC digitized pKa	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.91	IUPAC digitized pKa	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.85	IUPAC digitized pKa	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.94	Datawarrior	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.9400001	OCHEM	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.875	OCHEM	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
3.04999995231628	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.83999991416931	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.91000008583069	QSARToolbox	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
2.84	AttenGpKa training set	1	0	Brc1ccc[nH+]c1	Brc1cccnc1	mol3633	Brc1cccnc1
3.78	IUPAC digitized pKa	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
3.75	IUPAC digitized pKa	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
3.71	OCHEM	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
3.77999997138977	QSARToolbox	1	0	Brc1cc[nH+]cc1	Brc1ccncc1	mol3634	Brc1ccncc1
6.77	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1Br,CN(C)c1cc[nH+]cc1Br	CN(C)c1ccncc1Br	mol3635	CN(C)c1ccncc1Br
6.53	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1Br,CN(C)c1cc[nH+]cc1Br	CN(C)c1ccncc1Br	mol3635	CN(C)c1ccncc1Br
6.29	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1Br,CN(C)c1cc[nH+]cc1Br	CN(C)c1ccncc1Br	mol3635	CN(C)c1ccncc1Br
7.82	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1Br,C[NH2+]c1ccncc1Br	CNc1ccncc1Br	mol3636	CNc1ccncc1Br
7.49	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1Br,C[NH2+]c1ccncc1Br	CNc1ccncc1Br	mol3636	CNc1ccncc1Br
7.14	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1Br,C[NH2+]c1ccncc1Br	CNc1ccncc1Br	mol3636	CNc1ccncc1Br
7.12	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)nc2)cc1	mol3637	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1
2.0	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Br)nc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(Br)[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1	mol3637	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1
7.1199999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)nc2)cc1	mol3637	Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1
7.15	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cn2)cc1	mol3638	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1
1.9	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2ccc(Br)c[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Br)cn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1	mol3638	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1
6.98	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cn2)cc1	mol3638	Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1
8.63	IUPAC digitized pKa	1	0	CN(C)CC[NH+](c1ccccn1)c1ccc(Br)s1,C[NH+](C)CCN(c1ccccn1)c1ccc(Br)s1,CN(C)CCN(c1cccc[nH+]1)c1ccc(Br)s1	CN(C)CCN(c1ccccn1)c1ccc(Br)s1	mol3639	CN(C)CCN(c1ccccn1)c1ccc(Br)s1
5.76	IUPAC digitized pKa	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.72	Datawarrior	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.7199998	OCHEM	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.78	OCHEM	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.76000022888184	QSARToolbox	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.69000005722046	QSARToolbox	1	0	CC(C)(C)c1cccc[nH+]1	CC(C)(C)c1ccccn1	mol3640	CC(C)(C)c1ccccn1
5.82	IUPAC digitized pKa	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
5.8200002	OCHEM	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
5.82000017166138	QSARToolbox	1	0	CC(C)(C)c1ccc[nH+]c1	CC(C)(C)c1cccnc1	mol3641	CC(C)(C)c1cccnc1
5.99	IUPAC digitized pKa	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.95	Datawarrior	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.9499998	OCHEM	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.98999977111816	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.96999979019165	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
5.65999984741211	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
6.19999980926514	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]cc1	CC(C)(C)c1ccncc1	mol3642	CC(C)(C)c1ccncc1
2.1	IUPAC digitized pKa	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.12	Datawarrior	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.25	Datawarrior	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.1000003814697	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.09999990463257	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.1199998855591	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
3.35	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.328	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.2	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
13.5	Datawarrior	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32	Datawarrior	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.3199999	OCHEM	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.339	OCHEM	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.34999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32800006866455	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.20000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.5	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6499996185303	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.09999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.70000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.79999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.89999997615814	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.27999997138977	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.29999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6999998092651	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.36999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32999992370605	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.4300000667572	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.11999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.3199999332428	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
0.5	QSARToolbox	2	1	NC(=[OH+])c1ccc[nH+]c1	NC(=O)c1ccc[nH+]c1	mol3644	NC(=O)c1cccnc1
3.4	AttenGpKa training set	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.61	IUPAC digitized pKa	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
11.47	IUPAC digitized pKa	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
11.58	IUPAC digitized pKa	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.52	Datawarrior	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.57	Datawarrior	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.5699999	OCHEM	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.57999992370605	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.54999995231628	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.60999989509583	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
5.49	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.39	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.01	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.32	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
0.79	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.6	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.4	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.06	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.37	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.23	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.03	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.07	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.25	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.36	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.8	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
1.5	IUPAC digitized pKa	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.43	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.2	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
-0.84	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.25	Datawarrior	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
0.99	OCHEM	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3200002	OCHEM	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
5.3899998664856	QSARToolbox	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
0.990000009536743	QSARToolbox	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
1.255	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
5.375	AttenGpKa training set	0	-1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	O=C([O-])c1ccccn1	mol3646	O=C(O)c1ccccn1
-0.8	AttenGpKa training set	1	0	O=C(O)c1cccc[nH+]1	O=C([O-])c1cccc[nH+]1,O=C(O)c1ccccn1	mol3646	O=C(O)c1ccccn1
2.03	IUPAC digitized pKa	1	0	O=C(O)c1ccc[nH+]c1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	mol357	O=C(O)c1cccnc1
4.83	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
2.0	IUPAC digitized pKa	1	0	O=C(O)c1ccc[nH+]c1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	mol357	O=C(O)c1cccnc1
4.82	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
2.07	IUPAC digitized pKa	1	0	O=C(O)c1ccc[nH+]c1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	mol357	O=C(O)c1cccnc1
4.81	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
3.55	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.95	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.73	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.76	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.78	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.89	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
2.05	OCHEM	1	0	O=C(O)c1ccc[nH+]c1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	mol357	O=C(O)c1cccnc1
2.4	OCHEM	1	0	O=C(O)c1ccc[nH+]c1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	mol357	O=C(O)c1cccnc1
4.8299999	OCHEM	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.75	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.84999990463257	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.82000017166138	QSARToolbox	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
4.8	Jensen	0	-1	O=C([O-])c1ccc[nH+]c1,O=C(O)c1cccnc1	O=C([O-])c1cccnc1	mol357	O=C(O)c1cccnc1
1.74	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.96	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
1.84	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.86	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
1.7	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.95	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
4.89	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
4.9	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
1.71	Datawarrior	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
1.77	OCHEM	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
4.87	OCHEM	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
4.9000001	OCHEM	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
4.84	Baltruschat ChEMBL	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
4.84000015258789	QSARToolbox	0	-1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	O=C([O-])c1ccncc1	mol3647	O=C(O)c1ccncc1
1.76999998092651	QSARToolbox	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
-1.58	AttenGpKa training set	1	0	O=C(O)c1cc[nH+]cc1	O=C(O)c1ccncc1,O=C([O-])c1cc[nH+]cc1	mol3647	O=C(O)c1ccncc1
3.86	IUPAC digitized pKa	0	-1	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)[O-])ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
3.84	IUPAC digitized pKa	0	-1	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)[O-])ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
-1.70000004768372	QSARToolbox	1	0	Cn1cc(C(=O)O)ccc1=[OH+],Cn1cc(C(O)=[OH+])ccc1=O	Cn1cc(C(=O)O)ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
3.85999989509583	QSARToolbox	0	-1	Cn1cc(C(=O)O)ccc1=O	Cn1cc(C(=O)[O-])ccc1=O	mol3648	Cn1cc(C(=O)O)ccc1=O
5.83	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.95	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.9	IUPAC digitized pKa	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
5.77	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.8	Datawarrior	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.89999998	OCHEM	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
5.8000002	OCHEM	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
5.76999998092651	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.899999976158142	QSARToolbox	1	0	Cc1cccc(C(=O)O)[nH+]1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	mol3649	Cc1cccc(C(=O)O)n1
5.82999992370606	QSARToolbox	0	-1	Cc1cccc(C(=O)O)n1,Cc1cccc(C(=O)[O-])[nH+]1	Cc1cccc(C(=O)[O-])n1	mol3649	Cc1cccc(C(=O)O)n1
0.49	IUPAC digitized pKa	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.72	IUPAC digitized pKa	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.72000003	OCHEM	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.605	OCHEM	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.72000002861023	QSARToolbox	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
0.490000009536743	QSARToolbox	1	0	Clc1cccc[nH+]1	Clc1ccccn1	mol3650	Clc1ccccn1
2.84	IUPAC digitized pKa	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
2.81	IUPAC digitized pKa	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
2.77	Datawarrior	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
2.48	OCHEM	1	0	Clc1ccc[nH+]c1	Clc1cccnc1	mol3651	Clc1cccnc1
3.84	IUPAC digitized pKa	1	0	Clc1cc[nH+]cc1	Clc1ccncc1	mol3652	Clc1ccncc1
3.83	IUPAC digitized pKa	1	0	Clc1cc[nH+]cc1	Clc1ccncc1	mol3652	Clc1ccncc1
3.83999991416931	QSARToolbox	1	0	Clc1cc[nH+]cc1	Clc1ccncc1	mol3652	Clc1ccncc1
9.48	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.13	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.16	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.26	OCHEM	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.1599998	OCHEM	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.2	Baltruschat ChEMBL	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.13000011444092	QSARToolbox	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.15999984741211	QSARToolbox	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
3.99	AttenGpKa training set	2	1	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
9.31	AttenGpKa training set	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol133	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
8.7	IUPAC digitized pKa	1	0	CN(C)CCN(c1cccc[nH+]1)c1ccc(Cl)s1,C[NH+](C)CCN(c1ccccn1)c1ccc(Cl)s1,CN(C)CC[NH+](c1ccccn1)c1ccc(Cl)s1	CN(C)CCN(c1ccccn1)c1ccc(Cl)s1	mol3656	CN(C)CCN(c1ccccn1)c1ccc(Cl)s1
8.42	IUPAC digitized pKa	1	0	CN(C)CCN(c1cccc[nH+]1)c1ccc(Cl)s1,C[NH+](C)CCN(c1ccccn1)c1ccc(Cl)s1,CN(C)CC[NH+](c1ccccn1)c1ccc(Cl)s1	CN(C)CCN(c1ccccn1)c1ccc(Cl)s1	mol3656	CN(C)CCN(c1ccccn1)c1ccc(Cl)s1
-0.26	IUPAC digitized pKa	1	0	N#Cc1cccc[nH+]1	N#Cc1ccccn1	mol3657	N#Cc1ccccn1
-0.25999999	OCHEM	1	0	N#Cc1cccc[nH+]1	N#Cc1ccccn1	mol3657	N#Cc1ccccn1
1.39	IUPAC digitized pKa	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.36	IUPAC digitized pKa	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.35	IUPAC digitized pKa	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.48	Datawarrior	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.45	OCHEM	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.375	OCHEM	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.38999998569489	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.45000004768372	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.16999995708466	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.5	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.60000002384186	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.54999995231628	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.85000002384186	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.36000001430511	QSARToolbox	1	0	N#Cc1ccc[nH+]c1	N#Cc1cccnc1	mol3658	N#Cc1cccnc1
1.9	IUPAC digitized pKa	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
1.86	IUPAC digitized pKa	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
1.91	Datawarrior	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
2.20000004768372	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
1.48000001907349	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
0.990000009536743	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
2.19000005722046	QSARToolbox	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
2.05	AttenGpKa training set	1	0	N#Cc1cc[nH+]cc1	N#Cc1ccncc1	mol3659	N#Cc1ccncc1
6.48	IUPAC digitized pKa	1	0	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	Nc1ccc(N)nc1	mol2127	Nc1ccc(N)nc1
2.13	IUPAC digitized pKa	2	1	Nc1ccc([NH3+])[nH+]c1,Nc1ccc([NH3+])c[nH+]1,[NH3+]c1ccc([NH3+])nc1	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	mol2127	Nc1ccc(N)nc1
6.48000001907349	QSARToolbox	1	0	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	Nc1ccc(N)nc1	mol2127	Nc1ccc(N)nc1
2.13000011444092	QSARToolbox	2	1	Nc1ccc([NH3+])[nH+]c1,Nc1ccc([NH3+])c[nH+]1,[NH3+]c1ccc([NH3+])nc1	Nc1ccc([NH3+])cn1,Nc1ccc(N)[nH+]c1,Nc1ccc([NH3+])nc1	mol2127	Nc1ccc(N)nc1
9.01	IUPAC digitized pKa	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
9.14	IUPAC digitized pKa	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
0.49	IUPAC digitized pKa	2	1	[NH3+]c1ccncc1[NH3+],Nc1cc[nH+]cc1[NH3+],Nc1c[nH+]ccc1[NH3+]	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	mol3660	Nc1ccncc1N
9.06	Datawarrior	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
9.0600004	OCHEM	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
9.10000038146973	QSARToolbox	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
9.07999992370606	QSARToolbox	1	0	Nc1ccncc1[NH3+],Nc1cnccc1[NH3+],Nc1cc[nH+]cc1N	Nc1ccncc1N	mol3660	Nc1ccncc1N
4.67	IUPAC digitized pKa	0	-1	On1ccccc1=S	[O-]n1ccccc1=S	mol3662	On1ccccc1=S
-1.95	IUPAC digitized pKa	1	0	On1ccccc1=[SH+]	On1ccccc1=S	mol3662	On1ccccc1=S
4.6	IUPAC digitized pKa	0	-1	On1ccccc1=S	[O-]n1ccccc1=S	mol3662	On1ccccc1=S
1.53	IUPAC digitized pKa	1	0	On1ccc(=[SH+])cc1	On1ccc(=S)cc1	mol3663	On1ccc(=S)cc1
3.82	IUPAC digitized pKa	0	-1	On1ccc(=S)cc1	[O-]n1ccc(=S)cc1	mol3663	On1ccc(=S)cc1
12.4	IUPAC digitized pKa	1	0	COn1ccccc1=[NH2+]	COn1ccccc1=N	mol3664	COn1ccccc1=N
12.2	IUPAC digitized pKa	1	0	Cn1ccccc1=[NH2+]	Cn1ccccc1=N	mol3666	Cn1ccccc1=N
13.25	IUPAC digitized pKa	1	0	Cn1ccccc1=[NH2+]	Cn1ccccc1=N	mol3666	Cn1ccccc1=N
12.5	IUPAC digitized pKa	1	0	Cn1ccc(=[NH2+])cc1	Cn1ccc(=N)cc1	mol3667	Cn1ccc(=N)cc1
-0.33	IUPAC digitized pKa	1	0	Cn1ccccc1=[NH+]S(C)(=O)=O	Cn1ccccc1=NS(C)(=O)=O	mol3668	Cn1ccccc1=NS(C)(=O)=O
3.42	IUPAC digitized pKa	1	0	Cn1ccc(=[NH+]S(C)(=O)=O)cc1	Cn1ccc(=NS(C)(=O)=O)cc1	mol3669	Cn1ccc(=NS(C)(=O)=O)cc1
3.29	IUPAC digitized pKa	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
3.33	Datawarrior	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
3.3299999	OCHEM	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
3.32999992370605	QSARToolbox	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
3.28999996185303	QSARToolbox	1	0	Cn1ccc(=[OH+])cc1	Cn1ccc(=O)cc1	mol3673	Cn1ccc(=O)cc1
1.3	IUPAC digitized pKa	1	0	Cn1ccc(=[SH+])cc1	Cn1ccc(=S)cc1	mol3675	Cn1ccc(=S)cc1
1.36	Datawarrior	1	0	Cn1ccc(=[SH+])cc1	Cn1ccc(=S)cc1	mol3675	Cn1ccc(=S)cc1
1.37	IUPAC digitized pKa	1	0	Oc1cc[nH+]c(O)c1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	mol3676	Oc1ccnc(O)c1
6.545	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
13.0	IUPAC digitized pKa	-1	-2	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	[O-]c1ccnc([O-])c1	mol3676	Oc1ccnc(O)c1
6.5	Datawarrior	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
1.37000000476837	QSARToolbox	1	0	Oc1cc[nH+]c(O)c1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	mol3676	Oc1ccnc(O)c1
6.53999996185303	QSARToolbox	0	-1	[O-]c1cc[nH+]c(O)c1,Oc1ccnc(O)c1	[O-]c1ccnc(O)c1,[O-]c1cc(O)ccn1	mol3676	Oc1ccnc(O)c1
6.57	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.6	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.7	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.5	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.26	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.12	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.5700002	OCHEM	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.585	OCHEM	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.57000017166138	QSARToolbox	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.59999990463257	QSARToolbox	1	0	Cc1ccc[nH+]c1C	Cc1cccnc1C	mol3677	Cc1cccnc1C
6.99	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.86	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.77	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.63	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.72	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.85	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.64	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.45	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.29	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.74	OCHEM	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.79	OCHEM	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.7	OCHEM	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.8600001335144	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.98999977111816	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.63000011444092	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.67000007629395	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.78999996185303	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.76999998092651	QSARToolbox	1	0	Cc1cc[nH+]c(C)c1	Cc1ccnc(C)c1	mol3678	Cc1ccnc(C)c1
6.4	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.47	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.55	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.33	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.13	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
5.95	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.43	OCHEM	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.4000001	OCHEM	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.435	OCHEM	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.40000009536743	QSARToolbox	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.46999979019165	QSARToolbox	1	0	Cc1ccc(C)[nH+]c1	Cc1ccc(C)nc1	mol3679	Cc1ccc(C)nc1
6.6	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.69	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.42	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.72	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.77	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.75	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.64	IUPAC digitized pKa	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.85	Datawarrior	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.71	OCHEM	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.8499999	OCHEM	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.705	OCHEM	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.71999979019165	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.61999988555908	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
7.3600001335144	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.59999990463257	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.80999994277954	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.76999998092651	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
7.28000020980835	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.69000005722046	QSARToolbox	1	0	Cc1cccc(C)[nH+]1	Cc1cccc(C)n1	mol3680	Cc1cccc(C)n1
6.46	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.52	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.48	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.57	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.19	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.01	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.53	Datawarrior	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.47	OCHEM	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.62	OCHEM	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.5300002	OCHEM	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.42	OCHEM	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.76999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.46000003814697	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.44999980926514	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
5.38000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.51999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1C	Cc1ccncc1C	mol3681	Cc1ccncc1C
6.15	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.14	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.42	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.25	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.02	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.19	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
5.99	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
5.82	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
5.7	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.09	OCHEM	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.1500001	OCHEM	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.23000001907349	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.1399998664856	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.15000009536743	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
6.13000011444092	QSARToolbox	1	0	Cc1c[nH+]cc(C)c1	Cc1cncc(C)c1	mol3682	Cc1cncc(C)c1
10.14	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.7	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.33	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.61	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.6	IUPAC digitized pKa	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.6999998	OCHEM	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
4.98999977111816	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
6.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.78000020980835	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.1100001335144	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.51000022888184	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.1399998664856	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.27000045776367	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.03999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.13000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.84999990463257	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
4.40000009536743	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
8.5	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.05999994277954	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
9.72999954223633	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.68000030517578	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.86999988555908	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.55000019073486	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.8600001335144	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.77999973297119	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.85000038146973	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
5.17999982833862	QSARToolbox	2	1	C[NH+](C)c1cc[nH+]cc1	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	mol3683	CN(C)c1ccncc1
7.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
7.65000009536743	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.63000011444092	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
9.47000026702881	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
6.28999996185303	QSARToolbox	1	0	C[NH+](C)c1ccncc1,CN(C)c1cc[nH+]cc1	CN(C)c1ccncc1	mol3683	CN(C)c1ccncc1
8.75	IUPAC digitized pKa	1	0	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.46	IUPAC digitized pKa	2	1	C[NH+](C)CCc1cccc[nH+]1	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.46000003814697	QSARToolbox	2	1	C[NH+](C)CCc1cccc[nH+]1	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
3.52	AttenGpKa training set	2	1	C[NH+](C)CCc1cccc[nH+]1	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
8.79	AttenGpKa training set	1	0	CN(C)CCc1cccc[nH+]1,C[NH+](C)CCc1ccccn1	CN(C)CCc1ccccn1	mol1265	CN(C)CCc1ccccn1
8.86	IUPAC digitized pKa	1	0	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.3	IUPAC digitized pKa	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	mol2129	CN(C)CCc1cccnc1
8.85999965667725	QSARToolbox	1	0	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
4.30000019073486	QSARToolbox	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	mol2129	CN(C)CCc1cccnc1
4.36	AttenGpKa training set	2	1	C[NH+](C)CCc1ccc[nH+]c1	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	mol2129	CN(C)CCc1cccnc1
8.9	AttenGpKa training set	1	0	C[NH+](C)CCc1cccnc1,CN(C)CCc1ccc[nH+]c1	CN(C)CCc1cccnc1	mol2129	CN(C)CCc1cccnc1
9.02	IUPAC digitized pKa	1	0	CCc1cnccc1[NH+](C)C,CCc1c[nH+]ccc1N(C)C	CCc1cnccc1N(C)C	mol3684	CCc1cnccc1N(C)C
8.67	IUPAC digitized pKa	1	0	CCc1cnccc1[NH+](C)C,CCc1c[nH+]ccc1N(C)C	CCc1cnccc1N(C)C	mol3684	CCc1cnccc1N(C)C
8.33	IUPAC digitized pKa	1	0	CCc1cnccc1[NH+](C)C,CCc1c[nH+]ccc1N(C)C	CCc1cnccc1N(C)C	mol3684	CCc1cnccc1N(C)C
8.7	IUPAC digitized pKa	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.66	IUPAC digitized pKa	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
8.69999980926514	QSARToolbox	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.65999984741211	QSARToolbox	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
4.72	AttenGpKa training set	2	1	C[NH+](C)CCc1cc[nH+]cc1	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
8.74	AttenGpKa training set	1	0	CN(C)CCc1cc[nH+]cc1,C[NH+](C)CCc1ccncc1	CN(C)CCc1ccncc1	mol1266	CN(C)CCc1ccncc1
9.23	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.4	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.83	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.29	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.26	OCHEM	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.28999996185303	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.22999954223633	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.82999992370606	QSARToolbox	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
9.32	AttenGpKa training set	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccccc1)c1ccccn1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
4.03	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	C[NH+](C)CC[C@@H](c1ccccc1)c1ccccn1,CN(C)CC[C@@H](c1ccccc1)c1cccc[nH+]1	mol3685	CN(C)CCC(c1ccccc1)c1ccccn1
8.85	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.92	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.02	IUPAC digitized pKa	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.8	OCHEM	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.9	OCHEM	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.91	OCHEM	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.92000007629395	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.01999998092651	QSARToolbox	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.85000038146973	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.19999980926514	QSARToolbox	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
4.055	AttenGpKa training set	2	1	COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2cccc[nH+]2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.945	AttenGpKa training set	1	0	COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1,COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	mol3686	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
8.85	IUPAC digitized pKa	1	0	CN(C)CC[NH+](c1ccccn1)c1cccs1,C[NH+](C)CCN(c1ccccn1)c1cccs1,CN(C)CCN(c1cccc[nH+]1)c1cccs1	CN(C)CCN(c1ccccn1)c1cccs1	mol3687	CN(C)CCN(c1ccccn1)c1cccs1
8.91	IUPAC digitized pKa	1	0	CN(C)CC[NH+](c1ccccn1)c1cccs1,C[NH+](C)CCN(c1ccccn1)c1cccs1,CN(C)CCN(c1cccc[nH+]1)c1cccs1	CN(C)CCN(c1ccccn1)c1cccs1	mol3687	CN(C)CCN(c1ccccn1)c1cccs1
3.66	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+](c1ccccn1)c1cccs1,CN(C)CC[NH+](c1cccc[nH+]1)c1cccs1,C[NH+](C)CCN(c1cccc[nH+]1)c1cccs1	CN(C)CC[NH+](c1ccccn1)c1cccs1,C[NH+](C)CCN(c1ccccn1)c1cccs1,CN(C)CCN(c1cccc[nH+]1)c1cccs1	mol3687	CN(C)CCN(c1ccccn1)c1cccs1
8.93	IUPAC digitized pKa	1	0	C[NH+](C)CCN(c1ccsc1)c1ccccn1,CN(C)CCN(c1ccsc1)c1cccc[nH+]1,CN(C)CC[NH+](c1ccsc1)c1ccccn1	CN(C)CCN(c1ccsc1)c1ccccn1	mol3688	CN(C)CCN(c1ccsc1)c1ccccn1
3.94	IUPAC digitized pKa	2	1	C[NH+](C)CCN(c1ccsc1)c1cccc[nH+]1,C[NH+](C)CC[NH+](c1ccsc1)c1ccccn1,CN(C)CC[NH+](c1ccsc1)c1cccc[nH+]1	C[NH+](C)CCN(c1ccsc1)c1ccccn1,CN(C)CCN(c1ccsc1)c1cccc[nH+]1,CN(C)CC[NH+](c1ccsc1)c1ccccn1	mol3688	CN(C)CCN(c1ccsc1)c1ccccn1
8.62	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N(C)C,CC(C)c1cnccc1[NH+](C)C	CC(C)c1cnccc1N(C)C	mol3689	CC(C)c1cnccc1N(C)C
8.26	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N(C)C,CC(C)c1cnccc1[NH+](C)C	CC(C)c1cnccc1N(C)C	mol3689	CC(C)c1cnccc1N(C)C
7.96	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1N(C)C,CC(C)c1cnccc1[NH+](C)C	CC(C)c1cnccc1N(C)C	mol3689	CC(C)c1cnccc1N(C)C
8.12	IUPAC digitized pKa	1	0	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	CN(C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
2.58	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cccc[nH+]1	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
8.11999988555908	QSARToolbox	1	0	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	CN(C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
2.57999992370605	QSARToolbox	2	1	C[NH+](C)Cc1cccc[nH+]1	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
2.64	AttenGpKa training set	2	1	C[NH+](C)Cc1cccc[nH+]1	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
8.16	AttenGpKa training set	1	0	CN(C)Cc1cccc[nH+]1,C[NH+](C)Cc1ccccn1	CN(C)Cc1ccccn1	mol1267	CN(C)Cc1ccccn1
8.0	IUPAC digitized pKa	1	0	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.17	IUPAC digitized pKa	2	1	C[NH+](C)Cc1ccc[nH+]c1	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
7.76	Baltruschat ChEMBL	1	0	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.17000007629395	QSARToolbox	2	1	C[NH+](C)Cc1ccc[nH+]c1	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
3.23	AttenGpKa training set	2	1	C[NH+](C)Cc1ccc[nH+]c1	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
8.04	AttenGpKa training set	1	0	CN(C)Cc1ccc[nH+]c1,C[NH+](C)Cc1cccnc1	CN(C)Cc1cccnc1	mol1268	CN(C)Cc1cccnc1
7.66	IUPAC digitized pKa	1	0	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	CN(C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
3.39	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cc[nH+]cc1	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
7.65999984741211	QSARToolbox	1	0	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	CN(C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
3.39000010490417	QSARToolbox	2	1	C[NH+](C)Cc1cc[nH+]cc1	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
3.45	AttenGpKa training set	2	1	C[NH+](C)Cc1cc[nH+]cc1	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
7.7	AttenGpKa training set	1	0	CN(C)Cc1cc[nH+]cc1,C[NH+](C)Cc1ccncc1	CN(C)Cc1ccncc1	mol3690	CN(C)Cc1ccncc1
9.03	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N(C)C,Cc1cnccc1[NH+](C)C	Cc1cnccc1N(C)C	mol3691	Cc1cnccc1N(C)C
8.69	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N(C)C,Cc1cnccc1[NH+](C)C	Cc1cnccc1N(C)C	mol3691	Cc1cnccc1N(C)C
8.35	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1N(C)C,Cc1cnccc1[NH+](C)C	Cc1cnccc1N(C)C	mol3691	Cc1cnccc1N(C)C
4.5	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(N=Nc2ccccn2)cc1,CN(C)c1ccc(N=Nc2cccc[nH+]2)cc1,CN(C)c1ccc(N=[NH+]c2ccccn2)cc1	CN(C)c1ccc(N=Nc2ccccn2)cc1	mol3692	CN(C)c1ccc(N=Nc2ccccn2)cc1
2.0	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(N=[NH+]c2ccccn2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccn2)cc1,CN(C)c1ccc([NH+]=Nc2cccc[nH+]2)cc1,C[NH+](C)c1ccc(N=Nc2cccc[nH+]2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccn2)cc1,CN(C)c1ccc(N=[NH+]c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(N=Nc2ccccn2)cc1,CN(C)c1ccc(N=Nc2cccc[nH+]2)cc1,CN(C)c1ccc(N=[NH+]c2ccccn2)cc1	mol3692	CN(C)c1ccc(N=Nc2ccccn2)cc1
5.8	IUPAC digitized pKa	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
3.4	IUPAC digitized pKa	2	1	CN(C)c1ccc([NH+]=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccncc2)cc1,CN(C)c1ccc(N=[NH+]c2cc[nH+]cc2)cc1,CN(C)c1ccc([NH+]=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
5.8000002	OCHEM	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
5.4	OCHEM	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
5.80000019073486	QSARToolbox	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc(N=[NH+]c2ccncc2)cc1,C[NH+](C)c1ccc(N=Nc2ccncc2)cc1,CN(C)c1ccc(N=Nc2cc[nH+]cc2)cc1	CN(C)c1ccc(N=Nc2ccncc2)cc1	mol3693	CN(C)c1ccc(N=Nc2ccncc2)cc1
8.55	IUPAC digitized pKa	1	0	Cc1cncc(C)c1[NH+](C)C,Cc1c[nH+]cc(C)c1N(C)C	Cc1cncc(C)c1N(C)C	mol3694	Cc1cncc(C)c1N(C)C
8.12	IUPAC digitized pKa	1	0	Cc1cncc(C)c1[NH+](C)C,Cc1c[nH+]cc(C)c1N(C)C	Cc1cncc(C)c1N(C)C	mol3694	Cc1cncc(C)c1N(C)C
7.81	IUPAC digitized pKa	1	0	Cc1cncc(C)c1[NH+](C)C,Cc1c[nH+]cc(C)c1N(C)C	Cc1cncc(C)c1N(C)C	mol3694	Cc1cncc(C)c1N(C)C
7.965	OCHEM	1	0	Cc1cncc(C)c1[NH+](C)C,Cc1c[nH+]cc(C)c1N(C)C	Cc1cncc(C)c1N(C)C	mol3694	Cc1cncc(C)c1N(C)C
9.89	IUPAC digitized pKa	1	0	CNc1c(C)c[nH+]cc1C,C[NH2+]c1c(C)cncc1C	CNc1c(C)cncc1C	mol3695	CNc1c(C)cncc1C
9.96	IUPAC digitized pKa	1	0	CNc1c(C)c[nH+]cc1C,C[NH2+]c1c(C)cncc1C	CNc1c(C)cncc1C	mol3695	CNc1c(C)cncc1C
8.98	IUPAC digitized pKa	1	0	CNc1c(C)c[nH+]cc1C,C[NH2+]c1c(C)cncc1C	CNc1c(C)cncc1C	mol3695	CNc1c(C)cncc1C
9.925	OCHEM	1	0	CNc1c(C)c[nH+]cc1C,C[NH2+]c1c(C)cncc1C	CNc1c(C)cncc1C	mol3695	CNc1c(C)cncc1C
4.33	IUPAC digitized pKa	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
2.64	IUPAC digitized pKa	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
4.68	IUPAC digitized pKa	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.46	IUPAC digitized pKa	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
4.66	IUPAC digitized pKa	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.27	IUPAC digitized pKa	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.28	Datawarrior	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.97	OCHEM	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
4.65999984741211	QSARToolbox	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.07999992370605	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.27999997138977	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
4.32999992370606	QSARToolbox	1	0	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	c1ccc(-c2cccc(-c3ccccn3)n2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
2.64000010490417	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
3.26999998092651	QSARToolbox	2	1	c1ccc(-c2cccc(-c3cccc[nH+]3)[nH+]2)nc1,c1ccc(-c2cccc(-c3cccc[nH+]3)n2)[nH+]c1	c1ccc(-c2cccc(-c3cccc[nH+]3)n2)nc1,c1ccc(-c2cccc(-c3ccccn3)[nH+]2)nc1	mol3696	c1ccc(-c2cccc(-c3ccccn3)n2)nc1
6.67	IUPAC digitized pKa	1	0	CCOc1cc[nH+]cc1	CCOc1ccncc1	mol3697	CCOc1ccncc1
6.67000007629395	QSARToolbox	1	0	CCOc1cc[nH+]cc1	CCOc1ccncc1	mol3697	CCOc1ccncc1
3.35	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
3.2	Datawarrior	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
3.1800000667572	QSARToolbox	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
3.34999990463257	QSARToolbox	1	0	CCOC(=O)c1ccc[nH+]c1	CCOC(=O)c1cccnc1	mol3698	CCOC(=O)c1cccnc1
3.45	IUPAC digitized pKa	1	0	CCOC(=O)c1cc[nH+]cc1	CCOC(=O)c1ccncc1	mol3699	CCOC(=O)c1ccncc1
3.45000004768372	QSARToolbox	1	0	CCOC(=O)c1cc[nH+]cc1	CCOC(=O)c1ccncc1	mol3699	CCOC(=O)c1ccncc1
3.49	AttenGpKa training set	1	0	CCOC(=O)c1cc[nH+]cc1	CCOC(=O)c1ccncc1	mol3699	CCOC(=O)c1ccncc1
5.89	IUPAC digitized pKa	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.99	IUPAC digitized pKa	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.97	IUPAC digitized pKa	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.98	Datawarrior	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.92000007629395	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.8899998664856	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.96999979019165	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
6.11999988555908	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
6.0	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.98999977111816	QSARToolbox	1	0	CCc1cccc[nH+]1	CCc1ccccn1	mol3700	CCc1ccccn1
5.56	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.7	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
6.0	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.81	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.6	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.57	Datawarrior	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.5700002	OCHEM	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.55999994277954	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.69999980926514	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.46999979019165	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.68	AttenGpKa training set	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.87	IUPAC digitized pKa	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.02	IUPAC digitized pKa	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.03	IUPAC digitized pKa	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.94	Datawarrior	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.9400001	OCHEM	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.86999988555908	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.01999998092651	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
8.06999969482422	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.67000007629395	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.75	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.80999994277954	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.15000009536743	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.51000022888184	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.76999998092651	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.42999982833862	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.19999980926514	QSARToolbox	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
5.95	AttenGpKa training set	1	0	CCc1cc[nH+]cc1	CCc1ccncc1	mol3702	CCc1ccncc1
6.3	IUPAC digitized pKa	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
5.2	Datawarrior	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
5.1999998	OCHEM	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
5.19999980926514	QSARToolbox	1	0	CCc1c[nH+]cc(C)c1	CCc1cncc(C)c1	mol3704	CCc1cncc(C)c1
6.51	IUPAC digitized pKa	1	0	CCc1ccc(C)[nH+]c1	CCc1ccc(C)nc1	mol3705	CCc1ccc(C)nc1
6.51000022888184	QSARToolbox	1	0	CCc1ccc(C)[nH+]c1	CCc1ccc(C)nc1	mol3705	CCc1ccc(C)nc1
10.35	IUPAC digitized pKa	1	0	CCc1cnccc1[NH2+]C,CCc1c[nH+]ccc1NC	CCc1cnccc1NC	mol3706	CCc1cnccc1NC
9.89	IUPAC digitized pKa	1	0	CCc1cnccc1[NH2+]C,CCc1c[nH+]ccc1NC	CCc1cnccc1NC	mol3706	CCc1cnccc1NC
9.48	IUPAC digitized pKa	1	0	CCc1cnccc1[NH2+]C,CCc1c[nH+]ccc1NC	CCc1cnccc1NC	mol3706	CCc1cnccc1NC
-0.44	IUPAC digitized pKa	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
0.44	Baltruschat ChEMBL	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
-0.439999997615814	QSARToolbox	1	0	Fc1cccc[nH+]1	Fc1ccccn1	mol3707	Fc1ccccn1
2.97	IUPAC digitized pKa	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
3.0	IUPAC digitized pKa	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
2.985	OCHEM	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
2.97000002861023	QSARToolbox	1	0	Fc1ccc[nH+]c1	Fc1cccnc1	mol3708	Fc1cccnc1
3.4	IUPAC digitized pKa	1	0	O=Cc1[nH+]cccc1O	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	mol1271	O=Cc1ncccc1O
6.95	IUPAC digitized pKa	0	-1	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	O=Cc1ncccc1[O-]	mol1271	O=Cc1ncccc1O
6.9499998	OCHEM	0	-1	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	O=Cc1ncccc1[O-]	mol1271	O=Cc1ncccc1O
3.4000001	OCHEM	1	0	O=Cc1[nH+]cccc1O	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	mol1271	O=Cc1ncccc1O
3.40000009536743	QSARToolbox	1	0	O=Cc1[nH+]cccc1O	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	mol1271	O=Cc1ncccc1O
6.94999980926514	QSARToolbox	0	-1	O=Cc1ncccc1O,O=Cc1[nH+]cccc1[O-]	O=Cc1ncccc1[O-]	mol1271	O=Cc1ncccc1O
4.05	IUPAC digitized pKa	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
6.77	IUPAC digitized pKa	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
4.0500002	OCHEM	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
4.05000019073486	QSARToolbox	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
4.5	QSARToolbox	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
6.76999998092651	QSARToolbox	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
3.26	AttenGpKa training set	1	0	O=Cc1cc[nH+]cc1O	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	mol1272	O=Cc1ccncc1O
6.53	AttenGpKa training set	0	-1	O=Cc1cc[nH+]cc1[O-],O=Cc1ccncc1O	O=Cc1ccncc1[O-]	mol1272	O=Cc1ccncc1O
5.95	IUPAC digitized pKa	1	0	CCCCCCc1cccc[nH+]1	CCCCCCc1ccccn1	mol3714	CCCCCCc1ccccn1
5.94999980926514	QSARToolbox	1	0	CCCCCCc1cccc[nH+]1	CCCCCCc1ccccn1	mol3714	CCCCCCc1ccccn1
2.86	IUPAC digitized pKa	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.27	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
11.84	Datawarrior	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.8599999	OCHEM	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
11.1999998092651	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.85999989509583	QSARToolbox	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.0699996948242	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.2700004577637	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.0	QSARToolbox	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.26	AttenGpKa training set	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.965	AttenGpKa training set	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.13	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.86	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
3.29	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.47	IUPAC digitized pKa	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.49	IUPAC digitized pKa	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.5	Datawarrior	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.27	Datawarrior	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.64	Datawarrior	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
10.6700000762939	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.86000001430511	QSARToolbox	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
11.5500001907349	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.4700002670288	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.28999996185303	QSARToolbox	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.373333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.84	AttenGpKa training set	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
11.48666667	AttenGpKa training set	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.82	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.52	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.79	IUPAC digitized pKa	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.61	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.75	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.57	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.75	IUPAC digitized pKa	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.04	Datawarrior	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.48	Datawarrior	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.67	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.1000003814697	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.82000005245209	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.7700004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85000002384186	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.53999996185303	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.0500001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.3000001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.51999998092651	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.78999996185303	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.9	AttenGpKa training set	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.733333333	AttenGpKa training set	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.993333333	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.65	IUPAC digitized pKa	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
1.25	IUPAC digitized pKa	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
11.99	IUPAC digitized pKa	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.68	Datawarrior	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
0.75	Datawarrior	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
11.62	OCHEM	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.8	OCHEM	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.6999998092651	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.7399997711182	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.6199998855591	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.6499996185303	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
11.9899997711182	QSARToolbox	0	-1	Oc1ccccn1	[O-]c1ccccn1	mol1387	Oc1ccccn1
1.0	AttenGpKa training set	1	0	Oc1cccc[nH+]1	Oc1ccccn1	mol1387	Oc1ccccn1
4.79	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.75	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.8	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.74	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
5.1	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.6	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
5.37	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.01	Datawarrior	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.0100002	OCHEM	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.6000004	OCHEM	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.72	OCHEM	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.795	OCHEM	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.60000038146973	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.44999980926514	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.8600001335144	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.09999990463257	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.19000005722046	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.72000026702881	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.51000022888184	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.78999996185303	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.80000019073486	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.73999977111816	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
5.13000011444092	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.86	AttenGpKa training set	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
8.666666667	AttenGpKa training set	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
3.2	IUPAC digitized pKa	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.12	IUPAC digitized pKa	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
11.09	Datawarrior	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
4.04	Datawarrior	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
4.82000017166138	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.1199998855591	QSARToolbox	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
3.20000004768372	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
3.26999998092651	QSARToolbox	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
11.0900001525879	QSARToolbox	0	-1	Oc1ccncc1,[O-]c1cc[nH+]cc1	[O-]c1ccncc1	mol1842	Oc1ccncc1
3.27	AttenGpKa training set	1	0	Oc1cc[nH+]cc1	Oc1ccncc1,[O-]c1cc[nH+]cc1	mol1842	Oc1ccncc1
3.9	IUPAC digitized pKa	1	0	OC(c1ccccc1)(c1ccccc1)c1cccc[nH+]1	OC(c1ccccc1)(c1ccccc1)c1ccccn1	mol3718	OC(c1ccccc1)(c1ccccc1)c1ccccn1
3.9000001	OCHEM	1	0	OC(c1ccccc1)(c1ccccc1)c1cccc[nH+]1	OC(c1ccccc1)(c1ccccc1)c1ccccn1	mol3718	OC(c1ccccc1)(c1ccccc1)c1ccccn1
3.90000009536743	QSARToolbox	1	0	OC(c1ccccc1)(c1ccccc1)c1cccc[nH+]1	OC(c1ccccc1)(c1ccccc1)c1ccccn1	mol3718	OC(c1ccccc1)(c1ccccc1)c1ccccn1
5.0	IUPAC digitized pKa	1	0	OCc1[nH+]cccc1O	OCc1ncccc1O,[O-]c1ccc[nH+]c1CO	mol3719	OCc1ncccc1O
9.07	IUPAC digitized pKa	0	-1	OCc1ncccc1O,[O-]c1ccc[nH+]c1CO	[O-]c1cccnc1CO	mol3719	OCc1ncccc1O
9.69999980926514	QSARToolbox	0	-1	OCc1ncccc1O,[O-]c1ccc[nH+]c1CO	[O-]c1cccnc1CO	mol3719	OCc1ncccc1O
5.0	IUPAC digitized pKa	1	0	OCc1cc[nH+]cc1O	OCc1ccncc1O,[O-]c1c[nH+]ccc1CO	mol3720	OCc1ccncc1O
8.95	IUPAC digitized pKa	0	-1	OCc1ccncc1O,[O-]c1c[nH+]ccc1CO	[O-]c1cnccc1CO	mol3720	OCc1ccncc1O
8.94999980926514	QSARToolbox	0	-1	OCc1ccncc1O,[O-]c1c[nH+]ccc1CO	[O-]c1cnccc1CO	mol3720	OCc1ccncc1O
5.4	IUPAC digitized pKa	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
9.98	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
9.9799995	OCHEM	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
5.4000001	OCHEM	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
5.40000009536743	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
9.97999954223633	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
9.54	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	Cc1ncc(CO)c(C)c1[O-]	mol3721	Cc1ncc(CO)c(C)c1O
5.385	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C)c1O	Cc1[nH+]cc(CO)c(C)c1[O-],Cc1ncc(CO)c(C)c1O	mol3721	Cc1ncc(CO)c(C)c1O
4.19	IUPAC digitized pKa	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
10.64	IUPAC digitized pKa	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
10.63	Datawarrior	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.2	Datawarrior	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.1999998	OCHEM	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
9.98	Hunt	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.19000005722046	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
1.63999998569489	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.19999980926514	QSARToolbox	1	0	Oc1ccccc1-c1cccc[nH+]1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
10.6300001144409	QSARToolbox	0	-1	[O-]c1ccccc1-c1cccc[nH+]1,Oc1ccccc1-c1ccccn1	[O-]c1ccccc1-c1ccccn1	mol2439	Oc1ccccc1-c1ccccn1
4.02	IUPAC digitized pKa	1	0	Ic1cc[nH+]cc1	Ic1ccncc1	mol3724	Ic1ccncc1
4.19999980926514	QSARToolbox	1	0	Ic1cc[nH+]cc1	Ic1ccncc1	mol3724	Ic1ccncc1
4.03	AttenGpKa training set	1	0	Ic1cc[nH+]cc1	Ic1ccncc1	mol3724	Ic1ccncc1
5.83	IUPAC digitized pKa	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
5.8299999	OCHEM	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
5.82999992370606	QSARToolbox	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
5.89	AttenGpKa training set	1	0	CC(C)c1cccc[nH+]1	CC(C)c1ccccn1	mol3725	CC(C)c1ccccn1
5.72	IUPAC digitized pKa	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
6.1	IUPAC digitized pKa	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.88	IUPAC digitized pKa	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.68	IUPAC digitized pKa	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.7199998	OCHEM	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.8	OCHEM	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.71999979019165	QSARToolbox	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
5.88000011444092	QSARToolbox	1	0	CC(C)c1ccc[nH+]c1	CC(C)c1cccnc1	mol3726	CC(C)c1cccnc1
6.02	IUPAC digitized pKa	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
6.04	IUPAC digitized pKa	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
6.19999980926514	QSARToolbox	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
6.01999998092651	QSARToolbox	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
6.03	AttenGpKa training set	1	0	CC(C)c1cc[nH+]cc1	CC(C)c1ccncc1	mol3727	CC(C)c1ccncc1
10.42	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C(C)C,CNc1cc[nH+]cc1C(C)C	CNc1ccncc1C(C)C	mol3728	CNc1ccncc1C(C)C
9.98	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C(C)C,CNc1cc[nH+]cc1C(C)C	CNc1ccncc1C(C)C	mol3728	CNc1ccncc1C(C)C
9.52	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C(C)C,CNc1cc[nH+]cc1C(C)C	CNc1ccncc1C(C)C	mol3728	CNc1ccncc1C(C)C
10.0	IUPAC digitized pKa	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.81	IUPAC digitized pKa	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.89	Datawarrior	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
-1.22	Datawarrior	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
9.8900003	OCHEM	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.8	OCHEM	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.97000026702881	QSARToolbox	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
1.70000004768372	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
1.0	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
-1.38	AttenGpKa training set	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
2.26	IUPAC digitized pKa	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
7.03	IUPAC digitized pKa	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
7.01	Datawarrior	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
2.28	Datawarrior	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
7.0100002	OCHEM	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
2.27999997138977	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.25999999046326	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
7.30000019073486	QSARToolbox	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
8.86	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.65	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.43	Datawarrior	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.4299999	OCHEM	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
1.42999994754791	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.82999992370606	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.48000001907349	QSARToolbox	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.85999965667725	QSARToolbox	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.48	AttenGpKa training set	1	0	Sc1cc[nH+]cc1	[S-]c1cc[nH+]cc1,Sc1ccncc1	mol3731	Sc1ccncc1
8.64	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cc1,Sc1ccncc1	[S-]c1ccncc1	mol3731	Sc1ccncc1
1.1	IUPAC digitized pKa	1	0	CS(=O)(=O)[NH2+]c1ccccn1,CS(=O)(=O)Nc1cccc[nH+]1	CS(=O)(=O)Nc1ccccn1	mol3733	CS(=O)(=O)Nc1ccccn1
8.02	IUPAC digitized pKa	0	-1	CS(=O)(=O)Nc1ccccn1	CS(=O)(=O)[N-]c1ccccn1	mol3733	CS(=O)(=O)Nc1ccccn1
3.43	IUPAC digitized pKa	1	0	CS(=O)(=O)[NH2+]c1cccnc1,CS(=O)(=O)Nc1ccc[nH+]c1	CS(=O)(=O)Nc1cccnc1	mol3734	CS(=O)(=O)Nc1cccnc1
7.02	IUPAC digitized pKa	0	-1	CS(=O)(=O)Nc1cccnc1	CS(=O)(=O)[N-]c1cccnc1	mol3734	CS(=O)(=O)Nc1cccnc1
3.64	IUPAC digitized pKa	1	0	CS(=O)(=O)[NH2+]c1ccncc1,CS(=O)(=O)Nc1cc[nH+]cc1	CS(=O)(=O)Nc1ccncc1	mol3735	CS(=O)(=O)Nc1ccncc1
9.07	IUPAC digitized pKa	0	-1	CS(=O)(=O)Nc1ccncc1	CS(=O)(=O)[N-]c1ccncc1	mol3735	CS(=O)(=O)Nc1ccncc1
3.06	IUPAC digitized pKa	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.25	IUPAC digitized pKa	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.4	IUPAC digitized pKa	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.28	IUPAC digitized pKa	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.34	Datawarrior	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.3399999	OCHEM	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.27999997138977	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.42000007629395	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.59999990463257	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
3.40000009536743	QSARToolbox	1	0	COc1cccc[nH+]1	COc1ccccn1	mol3736	COc1ccccn1
4.91	IUPAC digitized pKa	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.84	IUPAC digitized pKa	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.78	IUPAC digitized pKa	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.89	Datawarrior	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.8899999	OCHEM	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.90999984741211	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.8600001335144	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.88000011444092	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.94000005722046	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.84000015258789	QSARToolbox	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
4.88	AttenGpKa training set	1	0	COc1ccc[nH+]c1	COc1cccnc1	mol3737	COc1cccnc1
6.47	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.58	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.55	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.65	Datawarrior	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.6500001	OCHEM	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.51	OCHEM	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.61999988555908	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.46999979019165	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.71000003814697	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.80000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
3.57999992370605	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.55000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
6.62	AttenGpKa training set	1	0	COc1cc[nH+]cc1	COc1ccncc1	mol3738	COc1ccncc1
2.21	IUPAC digitized pKa	1	0	COC(=O)c1cccc[nH+]1	COC(=O)c1ccccn1	mol3739	COC(=O)c1ccccn1
2.21000003814697	QSARToolbox	1	0	COC(=O)c1cccc[nH+]1	COC(=O)c1ccccn1	mol3739	COC(=O)c1ccccn1
5.0	IUPAC digitized pKa	1	0	COc1c[nH+]cc(-c2ccccc2)c1C	COc1cncc(-c2ccccc2)c1C	mol3740	COc1cncc(-c2ccccc2)c1C
3.13	IUPAC digitized pKa	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.09	IUPAC digitized pKa	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.23	Datawarrior	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.84	Baltruschat ChEMBL	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.25	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.30999994277954	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.13000011444092	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1	COC(=O)c1cccnc1	mol3741	COC(=O)c1cccnc1
3.26	IUPAC digitized pKa	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.49	IUPAC digitized pKa	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.38	Datawarrior	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
6.47	OCHEM	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.3800001	OCHEM	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.59999990463257	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.38000011444092	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.25999999046326	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.29999995231628	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
3.40000009536743	QSARToolbox	1	0	COC(=O)c1cc[nH+]cc1	COC(=O)c1ccncc1	mol3742	COC(=O)c1ccncc1
5.94	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.92	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.97	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.995	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.957	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.06	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.05	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.87	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.69	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.57	IUPAC digitized pKa	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.98	Datawarrior	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.0	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.92000007629395	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.02999973297119	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.75	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.96999979019165	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.07000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.57000017166138	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
7.98000001907349	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.77999997138977	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.32999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.07999992370606	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.83999991416931	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.40999984741211	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
3.84999990463257	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
6.19999980926514	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
8.0600004196167	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
4.71000003814697	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.94000005722046	QSARToolbox	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.86	AttenGpKa training set	1	0	Cc1cccc[nH+]1	Cc1ccccn1	mol3745	Cc1ccccn1
5.67	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.63	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.76	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.68	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.96	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.61	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.751	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.703	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.617	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.75	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.58	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.42	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.31	IUPAC digitized pKa	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.81	Datawarrior	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8099999	OCHEM	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.65	OCHEM	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.0	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67999982833862	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.30999994277954	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.71000003814697	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.61999988555908	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.78000020980835	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.05000019073486	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
8.34000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.77999997138977	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.82000017166138	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.51999998092651	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.63000011444092	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.17000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.09000015258789	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
3.5699999332428	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.1100001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.23999977111816	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.78999996185303	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.19000005722046	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.1399998664856	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.8600001335144	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
4.40999984741211	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.15000009536743	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
5.67000007629395	QSARToolbox	1	0	Cc1ccc[nH+]c1	Cc1cccnc1	mol3746	Cc1cccnc1
6.03	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.19	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.08	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.98	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.02	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.23	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.06	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.992	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.942	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.92	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.74	IUPAC digitized pKa	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.15	Datawarrior	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.0	OCHEM	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1500001	OCHEM	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.78000020980835	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.84999990463257	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.01999998092651	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.07999992370606	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.26000022888184	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.6100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.97000002861023	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.94000005722046	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.6399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.5	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
8.0	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1399998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.25	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.98000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.13000011444092	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
4.98999977111816	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.59000015258789	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.67999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.23000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.17000007629395	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.05999994277954	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.3899998664856	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
5.42999982833862	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.48000001907349	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
3.89000010490417	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.30000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
6.80000019073486	QSARToolbox	1	0	Cc1cc[nH+]cc1	Cc1ccncc1	mol3747	Cc1ccncc1
2.01	IUPAC digitized pKa	1	0	CC(=O)N(C)c1cccc[nH+]1	CC(=O)N(C)c1ccccn1	mol1276	CC(=O)N(C)c1ccccn1
3.52	IUPAC digitized pKa	1	0	CC(=O)N(C)c1ccc[nH+]c1	CC(=O)N(C)c1cccnc1	mol3748	CC(=O)N(C)c1cccnc1
4.62	IUPAC digitized pKa	1	0	CC(=O)N(C)c1cc[nH+]cc1	CC(=O)N(C)c1ccncc1	mol3749	CC(=O)N(C)c1ccncc1
4.6199999	OCHEM	1	0	CC(=O)N(C)c1cc[nH+]cc1	CC(=O)N(C)c1ccncc1	mol3749	CC(=O)N(C)c1ccncc1
10.1	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1,C[NH2+]c1ccncc1	CNc1ccncc1	mol3750	CNc1ccncc1
9.65	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1,C[NH2+]c1ccncc1	CNc1ccncc1	mol3750	CNc1ccncc1
9.27	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1,C[NH2+]c1ccncc1	CNc1ccncc1	mol3750	CNc1ccncc1
10.13	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.57	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
9.78	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.46	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
9.65	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.58	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
9.49	IUPAC digitized pKa	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.38	IUPAC digitized pKa	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
9.715	OCHEM	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
10.0	Jensen	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
3.9	Jensen	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
4.555	AttenGpKa training set	2	1	C[NH2+]CCc1cccc[nH+]1	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	mol2440	CNCCc1ccccn1
10.075	AttenGpKa training set	1	0	C[NH2+]CCc1ccccn1,CNCCc1cccc[nH+]1	CNCCc1ccccn1	mol2440	CNCCc1ccccn1
9.3	IUPAC digitized pKa	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
9.1	IUPAC digitized pKa	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
8.82	IUPAC digitized pKa	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
2.92	IUPAC digitized pKa	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
8.62	IUPAC digitized pKa	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
2.91	IUPAC digitized pKa	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
8.96	Datawarrior	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
9.200001	OCHEM	1	0	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	CNCc1ccccn1	mol1277	CNCc1ccccn1
2.9	OCHEM	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
2.91000008583069	QSARToolbox	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
2.92000007629395	QSARToolbox	2	1	C[NH2+]Cc1cccc[nH+]1	CNCc1cccc[nH+]1,C[NH2+]Cc1ccccn1	mol1277	CNCc1ccccn1
1.44	IUPAC digitized pKa	1	0	CN(C(=O)c1ccccc1)c1cccc[nH+]1	CN(C(=O)c1ccccc1)c1ccccn1	mol1279	CN(C(=O)c1ccccc1)c1ccccn1
1.4400001	OCHEM	1	0	CN(C(=O)c1ccccc1)c1cccc[nH+]1	CN(C(=O)c1ccccc1)c1ccccn1	mol1279	CN(C(=O)c1ccccc1)c1ccccn1
3.66	IUPAC digitized pKa	1	0	CN(C(=O)c1ccccc1)c1ccc[nH+]c1	CN(C(=O)c1ccccc1)c1cccnc1	mol3751	CN(C(=O)c1ccccc1)c1cccnc1
3.6600001	OCHEM	1	0	CN(C(=O)c1ccccc1)c1ccc[nH+]c1	CN(C(=O)c1ccccc1)c1cccnc1	mol3751	CN(C(=O)c1ccccc1)c1cccnc1
4.68	IUPAC digitized pKa	1	0	CN(C(=O)c1ccccc1)c1cc[nH+]cc1	CN(C(=O)c1ccccc1)c1ccncc1	mol3752	CN(C(=O)c1ccccc1)c1ccncc1
4.6799998	OCHEM	1	0	CN(C(=O)c1ccccc1)c1cc[nH+]cc1	CN(C(=O)c1ccccc1)c1ccncc1	mol3752	CN(C(=O)c1ccccc1)c1ccncc1
1.73	IUPAC digitized pKa	1	0	C[NH+](c1ccccn1)S(C)(=O)=O,CN(c1cccc[nH+]1)S(C)(=O)=O	CN(c1ccccn1)S(C)(=O)=O	mol2441	CN(c1ccccn1)S(C)(=O)=O
3.94	IUPAC digitized pKa	1	0	C[NH+](c1cccnc1)S(C)(=O)=O,CN(c1ccc[nH+]c1)S(C)(=O)=O	CN(c1cccnc1)S(C)(=O)=O	mol3753	CN(c1cccnc1)S(C)(=O)=O
5.14	IUPAC digitized pKa	1	0	C[NH+](c1ccncc1)S(C)(=O)=O,CN(c1cc[nH+]cc1)S(C)(=O)=O	CN(c1ccncc1)S(C)(=O)=O	mol3754	CN(c1ccncc1)S(C)(=O)=O
10.25	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C,CNc1cc[nH+]cc1C	CNc1ccncc1C	mol3755	CNc1ccncc1C
9.84	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C,CNc1cc[nH+]cc1C	CNc1ccncc1C	mol3755	CNc1ccncc1C
9.43	IUPAC digitized pKa	1	0	C[NH2+]c1ccncc1C,CNc1cc[nH+]cc1C	CNc1ccncc1C	mol3755	CNc1ccncc1C
5.32	IUPAC digitized pKa	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
5.3200002	OCHEM	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
5.02	OCHEM	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
5.32000017166138	QSARToolbox	1	0	Cc1ccnc(-c2cc(C)cc[nH+]2)c1	Cc1ccnc(-c2cc(C)ccn2)c1	mol3756	Cc1ccnc(-c2cc(C)ccn2)c1
3.59	IUPAC digitized pKa	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
3.62	Datawarrior	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
3.6199999	OCHEM	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
3.61999988555908	QSARToolbox	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
3.58999991416931	QSARToolbox	1	0	CSc1cccc[nH+]1	CSc1ccccn1	mol3759	CSc1ccccn1
4.42	IUPAC digitized pKa	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
4.45	Datawarrior	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
4.4499998	OCHEM	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
4.44999980926514	QSARToolbox	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
4.42000007629395	QSARToolbox	1	0	CSc1ccc[nH+]c1	CSc1cccnc1	mol3760	CSc1cccnc1
5.94	IUPAC digitized pKa	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.97	Datawarrior	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.9699998	OCHEM	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.96999979019165	QSARToolbox	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.94000005722046	QSARToolbox	1	0	CSc1cc[nH+]cc1	CSc1ccncc1	mol3761	CSc1ccncc1
5.67	IUPAC digitized pKa	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
5.6700001	OCHEM	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
5.67000007629395	QSARToolbox	1	0	C=Cc1ccc(C)[nH+]c1	C=Cc1ccc(C)nc1	mol3762	C=Cc1ccc(C)nc1
0.77	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
1.18	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.79	OCHEM	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.920000016689301	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.810000002384186	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.769999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
0.95	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc[nH+]c1	O=[N+]([O-])c1cccnc1	mol3763	O=[N+]([O-])c1cccnc1
6.0	IUPAC digitized pKa	1	0	CCCCCc1cccc[nH+]1	CCCCCc1ccccn1	mol3770	CCCCCc1ccccn1
2.0	IUPAC digitized pKa	1	0	c1ccc(N=Nc2cccc[nH+]2)cc1,c1ccc(N=[NH+]c2ccccn2)cc1	c1ccc(N=Nc2ccccn2)cc1	mol3774	c1ccc(N=Nc2ccccn2)cc1
3.5	IUPAC digitized pKa	1	0	c1ccc(N=[NH+]c2ccncc2)cc1,c1ccc(N=Nc2cc[nH+]cc2)cc1	c1ccc(N=Nc2ccncc2)cc1	mol3775	c1ccc(N=Nc2ccncc2)cc1
4.62	IUPAC digitized pKa	1	0	C(#Cc1cc[nH+]cc1)c1ccccc1	C(#Cc1ccncc1)c1ccccc1	mol3776	C(#Cc1ccncc1)c1ccccc1
2.31	IUPAC digitized pKa	1	0	c1ccc(-c2cnc(-c3cccc[nH+]3)o2)cc1,c1ccc(-c2c[nH+]c(-c3ccccn3)o2)cc1	c1ccc(-c2cnc(-c3ccccn3)o2)cc1	mol3777	c1ccc(-c2cnc(-c3ccccn3)o2)cc1
3.27	IUPAC digitized pKa	1	0	c1ccc(-c2cnc(-c3ccc[nH+]c3)o2)cc1,c1ccc(-c2c[nH+]c(-c3cccnc3)o2)cc1	c1ccc(-c2cnc(-c3cccnc3)o2)cc1	mol3778	c1ccc(-c2cnc(-c3cccnc3)o2)cc1
4.18	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH+]c(-c3ccncc3)o2)cc1,c1ccc(-c2cnc(-c3cc[nH+]cc3)o2)cc1	c1ccc(-c2cnc(-c3ccncc3)o2)cc1	mol3779	c1ccc(-c2cnc(-c3ccncc3)o2)cc1
9.29	IUPAC digitized pKa	1	0	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	c1ccc(CCN2CCCCC2)nc1	mol1283	c1ccc(CCN2CCCCC2)nc1
3.59	IUPAC digitized pKa	2	1	c1ccc(CC[NH+]2CCCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	mol1283	c1ccc(CCN2CCCCC2)nc1
9.28999996185303	QSARToolbox	1	0	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	c1ccc(CCN2CCCCC2)nc1	mol1283	c1ccc(CCN2CCCCC2)nc1
3.58999991416931	QSARToolbox	2	1	c1ccc(CC[NH+]2CCCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	mol1283	c1ccc(CCN2CCCCC2)nc1
3.65	AttenGpKa training set	2	1	c1ccc(CC[NH+]2CCCCC2)[nH+]c1	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	mol1283	c1ccc(CCN2CCCCC2)nc1
9.33	AttenGpKa training set	1	0	c1ccc(CC[NH+]2CCCCC2)nc1,c1ccc(CCN2CCCCC2)[nH+]c1	c1ccc(CCN2CCCCC2)nc1	mol1283	c1ccc(CCN2CCCCC2)nc1
8.81	IUPAC digitized pKa	1	0	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.25	IUPAC digitized pKa	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
8.8100004196167	QSARToolbox	1	0	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
4.31	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCCC2)c1	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
8.85	AttenGpKa training set	1	0	c1cncc(CC[NH+]2CCCCC2)c1,c1c[nH+]cc(CCN2CCCCC2)c1	c1cncc(CCN2CCCCC2)c1	mol2131	c1cncc(CCN2CCCCC2)c1
9.06	IUPAC digitized pKa	1	0	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.68	IUPAC digitized pKa	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.7	OCHEM	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
9.60000038146973	QSARToolbox	1	0	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.67999982833862	QSARToolbox	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
4.74	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCCC2)cc[nH+]1	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
9.1	AttenGpKa training set	1	0	c1cc(CCN2CCCCC2)cc[nH+]1,c1cc(CC[NH+]2CCCCC2)ccn1	c1cc(CCN2CCCCC2)ccn1	mol1284	c1cc(CCN2CCCCC2)ccn1
8.51	IUPAC digitized pKa	1	0	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.61	IUPAC digitized pKa	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	mol2443	c1ccc(CN2CCCCC2)nc1
8.51000022888184	QSARToolbox	1	0	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
2.60999989509583	QSARToolbox	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	mol2443	c1ccc(CN2CCCCC2)nc1
2.67	AttenGpKa training set	2	1	c1ccc(C[NH+]2CCCCC2)[nH+]c1	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	mol2443	c1ccc(CN2CCCCC2)nc1
8.55	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCCC2)nc1,c1ccc(CN2CCCCC2)[nH+]c1	c1ccc(CN2CCCCC2)nc1	mol2443	c1ccc(CN2CCCCC2)nc1
8.3	IUPAC digitized pKa	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.16	IUPAC digitized pKa	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.16	Baltruschat ChEMBL	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.30000019073486	QSARToolbox	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.16000008583069	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
3.22	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCCC2)c1	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
8.34	AttenGpKa training set	1	0	c1cncc(C[NH+]2CCCCC2)c1,c1c[nH+]cc(CN2CCCCC2)c1	c1cncc(CN2CCCCC2)c1	mol1285	c1cncc(CN2CCCCC2)c1
7.88	IUPAC digitized pKa	1	0	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.9	IUPAC digitized pKa	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
7.88000011444092	QSARToolbox	1	0	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.90000009536743	QSARToolbox	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
3.96	AttenGpKa training set	2	1	c1cc(C[NH+]2CCCCC2)cc[nH+]1	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
7.92	AttenGpKa training set	1	0	c1cc(CN2CCCCC2)cc[nH+]1,c1cc(C[NH+]2CCCCC2)ccn1	c1cc(CN2CCCCC2)ccn1	mol1286	c1cc(CN2CCCCC2)ccn1
9.1	IUPAC digitized pKa	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	c1ccc([C@H]2CCCCN2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
-0.2	OCHEM	2	1	c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	mol3780	c1ccc(C2CCCCN2)nc1
9.10000038146973	QSARToolbox	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	c1ccc([C@H]2CCCCN2)nc1	mol3780	c1ccc(C2CCCCN2)nc1
2.0	QSARToolbox	2	1	c1ccc([C@H]2CCCC[NH2+]2)[nH+]c1	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	mol3780	c1ccc(C2CCCCN2)nc1
5.97	IUPAC digitized pKa	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
6.3	OCHEM	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
5.9699998	OCHEM	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
5.96999979019165	QSARToolbox	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
6.135	AttenGpKa training set	1	0	CCCc1cccc[nH+]1	CCCc1ccccn1	mol3781	CCCc1ccccn1
4.44	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.19	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.34	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.334	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.38	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.54	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.46	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.33	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.26	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.48	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.51	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.62	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.42	Datawarrior	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.47	Datawarrior	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.4200001	OCHEM	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.95	OCHEM	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.30000019073486	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.32999992370606	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.33999991416931	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.50999999046326	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.1399998664856	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.34999990463257	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
1.39999997615814	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.36999988555908	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.48000001907349	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.23000001907349	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.40000009536743	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.44000005722046	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.3600001335144	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.26000022888184	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.21000003814697	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.19000005722046	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.519999980926514	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.150000005960464	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
2.98000001907349	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.42000007629395	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.35999989509583	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.75	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.46999979019165	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.07000017166138	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.71000003814697	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.03000020980835	QSARToolbox	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
3.15000009536743	QSARToolbox	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.36	AttenGpKa training set	1	0	c1ccc(-c2cccc[nH+]2)nc1	c1ccc(-c2ccccn2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
-0.2	AttenGpKa training set	2	1	c1ccc(-c2cccc[nH+]2)[nH+]c1	c1ccc(-c2cccc[nH+]2)nc1	mol3782	c1ccc(-c2ccccn2)nc1
4.42	IUPAC digitized pKa	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
1.52	IUPAC digitized pKa	2	1	c1ccc(-c2ccc[nH+]c2)[nH+]c1	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	mol3783	c1ccc(-c2cccnc2)nc1
4.4200001	OCHEM	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
4.12	OCHEM	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
1.51999998092651	QSARToolbox	2	1	c1ccc(-c2ccc[nH+]c2)[nH+]c1	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	mol3783	c1ccc(-c2cccnc2)nc1
4.42000007629395	QSARToolbox	1	0	c1ccc(-c2ccc[nH+]c2)nc1,c1ccc(-c2cccnc2)[nH+]c1	c1ccc(-c2cccnc2)nc1	mol3783	c1ccc(-c2cccnc2)nc1
4.77	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	c1ccc(-c2ccncc2)nc1	mol3784	c1ccc(-c2ccncc2)nc1
1.19	IUPAC digitized pKa	2	1	c1ccc(-c2cc[nH+]cc2)[nH+]c1	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	mol3784	c1ccc(-c2ccncc2)nc1
4.37	OCHEM	1	0	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	c1ccc(-c2ccncc2)nc1	mol3784	c1ccc(-c2ccncc2)nc1
1.19000005722046	QSARToolbox	2	1	c1ccc(-c2cc[nH+]cc2)[nH+]c1	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	mol3784	c1ccc(-c2ccncc2)nc1
4.76999998092651	QSARToolbox	1	0	c1ccc(-c2cc[nH+]cc2)nc1,c1ccc(-c2ccncc2)[nH+]c1	c1ccc(-c2ccncc2)nc1	mol3784	c1ccc(-c2ccncc2)nc1
4.6	IUPAC digitized pKa	1	0	c1cncc(-c2ccc[nH+]c2)c1	c1cncc(-c2cccnc2)c1	mol3785	c1cncc(-c2cccnc2)c1
3.0	IUPAC digitized pKa	2	1	c1c[nH+]cc(-c2ccc[nH+]c2)c1	c1cncc(-c2ccc[nH+]c2)c1	mol3785	c1cncc(-c2cccnc2)c1
4.5999999	OCHEM	1	0	c1cncc(-c2ccc[nH+]c2)c1	c1cncc(-c2cccnc2)c1	mol3785	c1cncc(-c2cccnc2)c1
4.59999990463257	QSARToolbox	1	0	c1cncc(-c2ccc[nH+]c2)c1	c1cncc(-c2cccnc2)c1	mol3785	c1cncc(-c2cccnc2)c1
4.85	IUPAC digitized pKa	1	0	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	c1cncc(-c2ccncc2)c1	mol3786	c1cncc(-c2ccncc2)c1
3.0	IUPAC digitized pKa	2	1	c1c[nH+]cc(-c2cc[nH+]cc2)c1	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.8499999	OCHEM	1	0	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	c1cncc(-c2ccncc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.84999990463257	QSARToolbox	1	0	c1c[nH+]cc(-c2ccncc2)c1,c1cncc(-c2cc[nH+]cc2)c1	c1cncc(-c2ccncc2)c1	mol3786	c1cncc(-c2ccncc2)c1
4.82	IUPAC digitized pKa	2	1	c1cc(-c2cc[nH+]cc2)cc[nH+]1	c1cc(-c2cc[nH+]cc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.17	IUPAC digitized pKa	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.03	IUPAC digitized pKa	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.82	Datawarrior	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.8200002	OCHEM	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
4.82000017166138	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.17000007629395	QSARToolbox	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
3.805	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
5.035	AttenGpKa training set	1	0	c1cc(-c2cc[nH+]cc2)ccn1	c1cc(-c2ccncc2)ccn1	mol3787	c1cc(-c2ccncc2)ccn1
9.39	IUPAC digitized pKa	1	0	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.6	IUPAC digitized pKa	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.39000034332275	QSARToolbox	1	0	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.59999990463257	QSARToolbox	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
3.66	AttenGpKa training set	2	1	c1ccc(CC[NH+]2CCCC2)[nH+]c1	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.43	AttenGpKa training set	1	0	c1ccc(CCN2CCCC2)[nH+]c1,c1ccc(CC[NH+]2CCCC2)nc1	c1ccc(CCN2CCCC2)nc1	mol1288	c1ccc(CCN2CCCC2)nc1
9.28	IUPAC digitized pKa	1	0	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.28	IUPAC digitized pKa	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.27999973297119	QSARToolbox	1	0	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.28000020980835	QSARToolbox	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
4.34	AttenGpKa training set	2	1	c1c[nH+]cc(CC[NH+]2CCCC2)c1	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.32	AttenGpKa training set	1	0	c1c[nH+]cc(CCN2CCCC2)c1,c1cncc(CC[NH+]2CCCC2)c1	c1cncc(CCN2CCCC2)c1	mol1289	c1cncc(CCN2CCCC2)c1
9.27	IUPAC digitized pKa	1	0	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.65	IUPAC digitized pKa	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	mol1290	c1cc(CCN2CCCC2)ccn1
9.27000045776367	QSARToolbox	1	0	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
4.65000009536743	QSARToolbox	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	mol1290	c1cc(CCN2CCCC2)ccn1
4.71	AttenGpKa training set	2	1	c1cc(CC[NH+]2CCCC2)cc[nH+]1	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	mol1290	c1cc(CCN2CCCC2)ccn1
9.31	AttenGpKa training set	1	0	c1cc(CC[NH+]2CCCC2)ccn1,c1cc(CCN2CCCC2)cc[nH+]1	c1cc(CCN2CCCC2)ccn1	mol1290	c1cc(CCN2CCCC2)ccn1
8.56	IUPAC digitized pKa	1	0	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	c1ccc(CN2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
2.54	IUPAC digitized pKa	2	1	c1ccc(C[NH+]2CCCC2)[nH+]c1	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
8.5600004196167	QSARToolbox	1	0	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	c1ccc(CN2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
2.53999996185303	QSARToolbox	2	1	c1ccc(C[NH+]2CCCC2)[nH+]c1	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
8.6	AttenGpKa training set	1	0	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	c1ccc(CN2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
2.99	AttenGpKa training set	2	1	c1ccc(C[NH+]2CCCC2)[nH+]c1	c1ccc(CN2CCCC2)[nH+]c1,c1ccc(C[NH+]2CCCC2)nc1	mol1291	c1ccc(CN2CCCC2)nc1
8.36	IUPAC digitized pKa	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.14	IUPAC digitized pKa	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.11	Baltruschat ChEMBL	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.35999965667725	QSARToolbox	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.14000010490417	QSARToolbox	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
3.2	AttenGpKa training set	2	1	c1c[nH+]cc(C[NH+]2CCCC2)c1	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.4	AttenGpKa training set	1	0	c1c[nH+]cc(CN2CCCC2)c1,c1cncc(C[NH+]2CCCC2)c1	c1cncc(CN2CCCC2)c1	mol1292	c1cncc(CN2CCCC2)c1
8.16	IUPAC digitized pKa	1	0	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	c1cc(CN2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
3.38	IUPAC digitized pKa	2	1	c1cc(C[NH+]2CCCC2)cc[nH+]1	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
8.15999984741211	QSARToolbox	1	0	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	c1cc(CN2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
3.38000011444092	QSARToolbox	2	1	c1cc(C[NH+]2CCCC2)cc[nH+]1	c1cc(CN2CCCC2)cc[nH+]1,c1cc(C[NH+]2CCCC2)ccn1	mol1293	c1cc(CN2CCCC2)ccn1
7.89	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
3.0	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
1.6	IUPAC digitized pKa	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
1.59	Datawarrior	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
7.8899999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
2.2950001	OCHEM	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)[NH2+]c2cccnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]c2)cc1	mol3789	Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
2.9	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
3.22	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
2.90000009536743	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
3.06	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc[nH+]c1,O=S(=O)(O)c1cccnc1	O=S(=O)([O-])c1cccnc1	mol3790	O=S(=O)(O)c1cccnc1
9.53	IUPAC digitized pKa	1	0	CC1=CCCC[NH2+]1	CC1=CCCCN1	mol1294	CC1=CCCCN1
9.52999973297119	QSARToolbox	1	0	CC1=CCCC[NH2+]1	CC1=CCCCN1	mol1294	CC1=CCCCN1
9.55	AttenGpKa training set	1	0	CC1=CCCC[NH2+]1	CC1=CCCCN1	mol1294	CC1=CCCCN1
8.19	IUPAC digitized pKa	1	0	Cc1cc(C)c(C)[nH+]c1C	Cc1cc(C)c(C)nc1C	mol3791	Cc1cc(C)c(C)nc1C
7.9	IUPAC digitized pKa	1	0	Cc1cc(C)c(C)[nH+]c1C	Cc1cc(C)c(C)nc1C	mol3791	Cc1cc(C)c(C)nc1C
7.58	IUPAC digitized pKa	1	0	Cc1cc(C)c(C)[nH+]c1C	Cc1cc(C)c(C)nc1C	mol3791	Cc1cc(C)c(C)nc1C
7.90000009536743	QSARToolbox	1	0	Cc1cc(C)c(C)[nH+]c1C	Cc1cc(C)c(C)nc1C	mol3791	Cc1cc(C)c(C)nc1C
10.46	IUPAC digitized pKa	1	0	CNc1c(C)c(C)[nH+]c(C)c1C,C[NH2+]c1c(C)c(C)nc(C)c1C	CNc1c(C)c(C)nc(C)c1C	mol3792	CNc1c(C)c(C)nc(C)c1C
10.07	IUPAC digitized pKa	1	0	CNc1c(C)c(C)[nH+]c(C)c1C,C[NH2+]c1c(C)c(C)nc(C)c1C	CNc1c(C)c(C)nc(C)c1C	mol3792	CNc1c(C)c(C)nc(C)c1C
9.7	IUPAC digitized pKa	1	0	CNc1c(C)c(C)[nH+]c(C)c1C,C[NH2+]c1c(C)c(C)nc(C)c1C	CNc1c(C)c(C)nc(C)c1C	mol3792	CNc1c(C)c(C)nc(C)c1C
7.43	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.48	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.25	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.35	Datawarrior	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.3499999	OCHEM	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.455	OCHEM	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.40000009536743	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.48000001907349	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
6.53999996185303	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.3899998664856	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.44999980926514	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.59000015258789	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.42999982833862	QSARToolbox	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
7.29	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(C)c1	Cc1cc(C)nc(C)c1	mol3793	Cc1cc(C)nc(C)c1
4.98	IUPAC digitized pKa	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.92	IUPAC digitized pKa	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.9200001	OCHEM	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.95	OCHEM	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.98000001907349	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
4.92000007629395	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
5.05999994277954	QSARToolbox	1	0	C=Cc1cccc[nH+]1	C=Cc1ccccn1	mol3794	C=Cc1ccccn1
5.62	IUPAC digitized pKa	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
5.6199999	OCHEM	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
5.61999988555908	QSARToolbox	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
5.6399998664856	QSARToolbox	1	0	C=Cc1cc[nH+]cc1	C=Cc1ccncc1	mol3795	C=Cc1ccncc1
4.9	IUPAC digitized pKa	2	1	Cc1c(O)c[n+]([NH3+])cc1-c1ccccc1	Cc1c([O-])c[n+]([NH3+])cc1-c1ccccc1,Cc1c(O)c[n+](N)cc1-c1ccccc1	mol3797	Cc1c([O-])c[n+](N)cc1-c1ccccc1
3.06	IUPAC digitized pKa	2	1	CC[N+](C)(CC)Cc1cccc[nH+]1	CC[N+](C)(CC)Cc1ccccn1	mol3798	CC[N+](C)(CC)Cc1ccccn1
3.05	IUPAC digitized pKa	2	1	CC[N+](C)(C)Cc1cccc[nH+]1	CC[N+](C)(C)Cc1ccccn1	mol3801	CC[N+](C)(C)Cc1ccccn1
3.07	IUPAC digitized pKa	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCCC1	C[N+]1(Cc2cccnc2)CCCCC1	mol3803	C[N+]1(Cc2cccnc2)CCCCC1
3.13	AttenGpKa training set	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCCC1	C[N+]1(Cc2cccnc2)CCCCC1	mol3803	C[N+]1(Cc2cccnc2)CCCCC1
3.07	IUPAC digitized pKa	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCC1	C[N+]1(Cc2cccnc2)CCCC1	mol3804	C[N+]1(Cc2cccnc2)CCCC1
3.13	AttenGpKa training set	2	1	C[N+]1(Cc2ccc[nH+]c2)CCCC1	C[N+]1(Cc2cccnc2)CCCC1	mol3804	C[N+]1(Cc2cccnc2)CCCC1
3.48	IUPAC digitized pKa	2	1	C[N+](C)(C)CCc1cccc[nH+]1	C[N+](C)(C)CCc1ccccn1	mol3806	C[N+](C)(C)CCc1ccccn1
3.54	AttenGpKa training set	2	1	C[N+](C)(C)CCc1cccc[nH+]1	C[N+](C)(C)CCc1ccccn1	mol3806	C[N+](C)(C)CCc1ccccn1
4.29	IUPAC digitized pKa	2	1	C[N+](C)(C)CCc1ccc[nH+]c1	C[N+](C)(C)CCc1cccnc1	mol3807	C[N+](C)(C)CCc1cccnc1
4.35	AttenGpKa training set	2	1	C[N+](C)(C)CCc1ccc[nH+]c1	C[N+](C)(C)CCc1cccnc1	mol3807	C[N+](C)(C)CCc1cccnc1
2.63	IUPAC digitized pKa	2	1	C[N+](C)(C)Cc1cccc[nH+]1	C[N+](C)(C)Cc1ccccn1	mol3808	C[N+](C)(C)Cc1ccccn1
2.69	AttenGpKa training set	2	1	C[N+](C)(C)Cc1cccc[nH+]1	C[N+](C)(C)Cc1ccccn1	mol3808	C[N+](C)(C)Cc1ccccn1
3.04	IUPAC digitized pKa	2	1	C[N+](C)(C)Cc1ccc[nH+]c1	C[N+](C)(C)Cc1cccnc1	mol3809	C[N+](C)(C)Cc1cccnc1
3.1	AttenGpKa training set	2	1	C[N+](C)(C)Cc1ccc[nH+]c1	C[N+](C)(C)Cc1cccnc1	mol3809	C[N+](C)(C)Cc1cccnc1
3.18	IUPAC digitized pKa	2	1	C[N+](C)(C)Cc1cc[nH+]cc1	C[N+](C)(C)Cc1ccncc1	mol3810	C[N+](C)(C)Cc1ccncc1
3.24	AttenGpKa training set	2	1	C[N+](C)(C)Cc1cc[nH+]cc1	C[N+](C)(C)Cc1ccncc1	mol3810	C[N+](C)(C)Cc1ccncc1
3.59	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.18	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.6	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.8	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.4	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.88	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.25	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.7	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.21	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.56	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.17	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.51	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.13	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.42	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.08	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.39	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.0	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.38	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
9.91	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.34	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
3.29	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.29	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.22	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.06	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.14	OCHEM	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.4000001	OCHEM	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
10.1999998092651	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
9.85000038146973	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.1800003051758	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
11.1899995803833	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.58999991416931	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
1.17999994754791	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
1.25	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	mol3811	ON=Cc1ccccn1
8.27999973297119	QSARToolbox	0	-1	ON=Cc1ccccn1,[O-]N=Cc1cccc[nH+]1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.56	IUPAC digitized pKa	1	0	CCCO[NH+]=Cc1ccccn1,CCCON=Cc1cccc[nH+]1	CCCON=Cc1ccccn1	mol3812	CCCON=Cc1ccccn1
4.07	IUPAC digitized pKa	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	mol3813	O/N=C/c1cccnc1
10.39	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94	IUPAC digitized pKa	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	mol3813	O/N=C/c1cccnc1
10.32	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.2	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.26	Datawarrior	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.3199996948242	QSARToolbox	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94000005722046	QSARToolbox	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	mol3813	O/N=C/c1cccnc1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.53	AttenGpKa training set	0	-1	O/N=C/c1cccnc1,[O-]/N=C/c1ccc[nH+]c1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
4.1	IUPAC digitized pKa	1	0	CCCON=Cc1ccc[nH+]c1,CCCO[NH+]=Cc1cccnc1	CCCON=Cc1cccnc1	mol3814	CCCON=Cc1cccnc1
4.73	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
10.03	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.58	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
9.91	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
10.2	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.9	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
9.6	IUPAC digitized pKa	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
9.9099998	OCHEM	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.5799999	OCHEM	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
9.55000019073486	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
10.9799995422363	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
12.3999996185303	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.73000001907349	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
4.57999992370606	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
1.29999995231628	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
9.90999984741211	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
1.20000004768372	QSARToolbox	1	0	ON=Cc1cc[nH+]cc1,O[NH+]=Cc1ccncc1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	mol3815	ON=Cc1ccncc1
8.69999980926514	QSARToolbox	0	-1	ON=Cc1ccncc1,[O-]N=Cc1cc[nH+]cc1	[O-]N=Cc1ccncc1	mol3815	ON=Cc1ccncc1
4.79	IUPAC digitized pKa	1	0	CCCO[NH+]=Cc1ccncc1,CCCON=Cc1cc[nH+]cc1	CCCON=Cc1ccncc1	mol3816	CCCON=Cc1ccncc1
3.55999994277954	QSARToolbox	1	0	CCCO[NH+]=Cc1ccncc1,CCCON=Cc1cc[nH+]cc1	CCCON=Cc1ccncc1	mol3816	CCCON=Cc1ccncc1
0.99	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc[n+](O)c1	CC(=O)[N-]c1ccc[n+](O)c1,CC(=O)Nc1ccc[n+]([O-])c1	mol3819	CC(=O)Nc1ccc[n+]([O-])c1
1.59	IUPAC digitized pKa	2	1	CC(=[OH+])Nc1cc[n+](O)cc1	CC(=O)Nc1cc[n+](O)cc1	mol3820	CC(=O)Nc1cc[n+]([O-])cc1
2.67	IUPAC digitized pKa	1	0	Nc1cccc[n+]1O,[NH3+]c1cccc[n+]1[O-]	Nc1cccc[n+]1[O-]	mol3821	Nc1cccc[n+]1[O-]
1.99	IUPAC digitized pKa	1	0	O[n+]1ccc(OCc2ccccc2)cc1	[O-][n+]1ccc(OCc2ccccc2)cc1	mol3828	[O-][n+]1ccc(OCc2ccccc2)cc1
2.09	IUPAC digitized pKa	1	0	O[n+]1ccc(SCc2ccccc2)cc1	[O-][n+]1ccc(SCc2ccccc2)cc1	mol3830	[O-][n+]1ccc(SCc2ccccc2)cc1
2.27	IUPAC digitized pKa	1	0	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	CN(C)c1cccc[n+]1[O-]	mol3832	CN(C)c1cccc[n+]1[O-]
3.88	IUPAC digitized pKa	1	0	C[NH+](C)c1cc[n+]([O-])cc1,CN(C)c1cc[n+](O)cc1	CN(C)c1cc[n+]([O-])cc1	mol3833	CN(C)c1cc[n+]([O-])cc1
1.18	IUPAC digitized pKa	1	0	CCOc1cccc[n+]1O	CCOc1cccc[n+]1[O-]	mol3834	CCOc1cccc[n+]1[O-]
2.3	IUPAC digitized pKa	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol1297	[O-][n+]1ccc(O)cc1
2.45	IUPAC digitized pKa	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol1297	[O-][n+]1ccc(O)cc1
5.76	Datawarrior	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
5.7600002	OCHEM	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
2.29999995231628	QSARToolbox	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol1297	[O-][n+]1ccc(O)cc1
5.76000022888184	QSARToolbox	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
5.83	AttenGpKa training set	0	-1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	[O-]c1cc[n+]([O-])cc1	mol1297	[O-][n+]1ccc(O)cc1
4.58	IUPAC digitized pKa	0	-1	[O-][n+]1ccccc1S,O[n+]1ccccc1[S-]	[O-][n+]1ccccc1[S-]	mol3836	[O-][n+]1ccccc1S
0.5	QSARToolbox	1	0	O[n+]1ccccc1S	[O-][n+]1ccccc1S,O[n+]1ccccc1[S-]	mol3836	[O-][n+]1ccccc1S
4.57999992370606	QSARToolbox	0	-1	[O-][n+]1ccccc1S,O[n+]1ccccc1[S-]	[O-][n+]1ccccc1[S-]	mol3836	[O-][n+]1ccccc1S
1.23	IUPAC digitized pKa	1	0	COc1cccc[n+]1O	COc1cccc[n+]1[O-]	mol3837	COc1cccc[n+]1[O-]
2.05	IUPAC digitized pKa	1	0	COc1cc[n+](O)cc1	COc1cc[n+]([O-])cc1	mol3838	COc1cc[n+]([O-])cc1
1.36	IUPAC digitized pKa	2	1	CC(=[OH+])N(C)c1cc[n+](O)cc1	CC(=O)N(C)c1cc[n+](O)cc1	mol3842	CC(=O)N(C)c1cc[n+]([O-])cc1
1.0	QSARToolbox	2	1	CC(=[OH+])N(C)c1cc[n+](O)cc1	CC(=O)N(C)c1cc[n+](O)cc1	mol3842	CC(=O)N(C)c1cc[n+]([O-])cc1
2.61	IUPAC digitized pKa	1	0	CNc1cccc[n+]1O,C[NH2+]c1cccc[n+]1[O-]	CNc1cccc[n+]1[O-]	mol3843	CNc1cccc[n+]1[O-]
3.85	IUPAC digitized pKa	1	0	CNc1cc[n+](O)cc1,C[NH2+]c1cc[n+]([O-])cc1	CNc1cc[n+]([O-])cc1	mol3844	CNc1cc[n+]([O-])cc1
1.7	IUPAC digitized pKa	2	1	CN(C(=[OH+])c1ccccc1)c1cc[n+](O)cc1	CN(C(=O)c1ccccc1)c1cc[n+](O)cc1	mol3846	CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1
11.27	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.08	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.96	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
12.165	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.984	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.807	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.636	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.469	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.305	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.147	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.994	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.845	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.698	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
10.556	IUPAC digitized pKa	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.3	Datawarrior	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.31	Organic Oxygen Acids and Nitrogen Bases	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
11.02	OCHEM	1	0	C1CC[NH2+]C1	C1CCNC1	mol177	C1CCNC1
9.74	IUPAC digitized pKa	1	0	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	NCCN1CCCC1	mol3871	NCCN1CCCC1
6.56	IUPAC digitized pKa	2	1	[NH3+]CC[NH+]1CCCC1	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	mol3871	NCCN1CCCC1
9.7	OCHEM	1	0	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	NCCN1CCCC1	mol3871	NCCN1CCCC1
9.73999977111816	QSARToolbox	1	0	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	NCCN1CCCC1	mol3871	NCCN1CCCC1
6.55999994277954	QSARToolbox	2	1	[NH3+]CC[NH+]1CCCC1	NCC[NH+]1CCCC1,[NH3+]CCN1CCCC1	mol3871	NCCN1CCCC1
10.31	IUPAC digitized pKa	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol3872	c1ccc(CC2CCCN2)cc1
10.35	Datawarrior	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol3872	c1ccc(CC2CCCN2)cc1
10.36	AttenGpKa training set	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol3872	c1ccc(CC2CCCN2)cc1
10.61	IUPAC digitized pKa	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol3873	CCCCN1CCCC1C
10.65	Datawarrior	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol3873	CCCCN1CCCC1C
10.43	AttenGpKa training set	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol3873	CCCCN1CCCC1C
10.2	IUPAC digitized pKa	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol3874	CCCCC1CCCN1C
10.01	Datawarrior	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol3874	CCCCC1CCCN1C
10.24	AttenGpKa training set	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol3874	CCCCC1CCCN1C
8.82	IUPAC digitized pKa	1	0	NC(=O)[C@H]1CCC[NH2+]1	NC(=O)[C@H]1CCCN1	mol3875	NC(=O)C1CCCN1
8.8199997	OCHEM	1	0	NC(=O)[C@H]1CCC[NH2+]1	NC(=O)[C@H]1CCCN1	mol3875	NC(=O)C1CCCN1
8.77	IUPAC digitized pKa	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
8.7700005	OCHEM	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
8.77000045776367	QSARToolbox	1	0	Clc1ccc(CC(=CC[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1	mol3876	Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1
10.76	IUPAC digitized pKa	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol3879	C1CCC(C2CCCN2)CC1
10.8	Datawarrior	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol3879	C1CCC(C2CCCN2)CC1
10.79	OCHEM	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol3879	C1CCC(C2CCCN2)CC1
10.2	IUPAC digitized pKa	1	0	C[C@H]1CCC[NH+]1C	C[C@H]1CCCN1C	mol3880	CC1CCCN1C
10.24	Datawarrior	1	0	C[C@H]1CCC[NH+]1C	C[C@H]1CCCN1C	mol3880	CC1CCCN1C
10.26	AttenGpKa training set	1	0	C[C@H]1CCC[NH+]1C	C[C@H]1CCCN1C	mol3880	CC1CCCN1C
9.439	IUPAC digitized pKa	1	0	C[NH+](C)CCN1CCCC1,CN(C)CC[NH+]1CCCC1	CN(C)CCN1CCCC1	mol3881	CN(C)CCN1CCCC1
5.977	IUPAC digitized pKa	2	1	C[NH+](C)CC[NH+]1CCCC1	C[NH+](C)CCN1CCCC1,CN(C)CC[NH+]1CCCC1	mol3881	CN(C)CCN1CCCC1
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[NH+]1CCCC1	C[NH+](C)CCN1CCCC1,CN(C)CC[NH+]1CCCC1	mol3881	CN(C)CCN1CCCC1
10.56	IUPAC digitized pKa	1	0	CC[NH+]1CCC[C@@H]1C	CCN1CCC[C@@H]1C	mol3883	CCN1CCCC1C
10.6	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1C	CCN1CCC[C@@H]1C	mol3883	CCN1CCCC1C
10.64	AttenGpKa training set	1	0	CC[NH+]1CCC[C@@H]1C	CCN1CCC[C@@H]1C	mol3883	CCN1CCCC1C
9.73	IUPAC digitized pKa	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
7.75	IUPAC digitized pKa	2	1	OC(C[NH+]1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)C[NH+]1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
9.7299995	OCHEM	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
9.43	OCHEM	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
8.05	OCHEM	2	1	OC(C[NH+]1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)C[NH+]1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
9.72999954223633	QSARToolbox	1	0	OC(CN1CCCC1)C[NH+]1CCCC1	OC(CN1CCCC1)CN1CCCC1	mol3885	OC(CN1CCCC1)CN1CCCC1
10.32	IUPAC digitized pKa	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
10.46	IUPAC digitized pKa	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
10.58	Datawarrior	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
10.3	OCHEM	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
10.39	OCHEM	1	0	C[NH+]1CCCC1	CN1CCCC1	mol185	CN1CCCC1
8.13	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.55	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
7.94	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.41	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
7.65	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.22	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
8.04	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.24	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
7.37	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
8.0	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
7.66	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
2.87	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
8.02	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.12	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
7.97	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.04	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
7.84	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.1	OCHEM	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
8.18	OCHEM	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.13	OCHEM	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
8.1	OCHEM	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
8.11	OCHEM	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
8.08	Baltruschat ChEMBL	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
7.9	Baltruschat ChEMBL	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.4	Baltruschat ChEMBL	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
6.15000009536743	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
10.2799997329712	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
5.78000020980835	QSARToolbox	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
5.98000001907349	QSARToolbox	1	0	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	CN1CCC[C@H]1c1cccnc1	mol65	CN1CCC[C@H]1c1cccnc1
3.2	Jensen	2	1	C[NH+]1CCC[C@H]1c1ccc[nH+]c1	C[NH+]1CCC[C@H]1c1cccnc1,CN1CCC[C@H]1c1ccc[nH+]c1	mol65	CN1CCC[C@H]1c1cccnc1
9.47	IUPAC digitized pKa	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
6.3	IUPAC digitized pKa	2	1	C1CC[NH+](CC[NH+]2CCCC2)C1	C1CCN(CC[NH+]2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.4700003	OCHEM	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.17	OCHEM	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
6.30000019073486	QSARToolbox	2	1	C1CC[NH+](CC[NH+]2CCCC2)C1	C1CCN(CC[NH+]2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.47000026702881	QSARToolbox	1	0	C1CCN(CC[NH+]2CCCC2)C1	C1CCN(CCN2CCCC2)C1	mol3891	C1CCN(CCN2CCCC2)C1
9.35	IUPAC digitized pKa	1	0	c1csc([C@@H]2CCC[NH2+]2)c1	c1csc([C@@H]2CCCN2)c1	mol3892	c1csc(C2CCCN2)c1
9.3500004	OCHEM	1	0	c1csc([C@@H]2CCC[NH2+]2)c1	c1csc([C@@H]2CCCN2)c1	mol3892	c1csc(C2CCCN2)c1
9.95	IUPAC digitized pKa	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
9.99	Datawarrior	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
9.9899998	OCHEM	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
10.01	AttenGpKa training set	1	0	Cc1ccc([C@H]2CCC[NH2+]2)cc1	Cc1ccc([C@H]2CCCN2)cc1	mol3893	Cc1ccc(C2CCCN2)cc1
7.06	IUPAC digitized pKa	1	0	C1=C(Cc2ccccc2)[NH2+]CC1	C1=C(Cc2ccccc2)NCC1	mol1312	C1=C(Cc2ccccc2)NCC1
7.59999990463257	QSARToolbox	1	0	C1=C(Cc2ccccc2)[NH2+]CC1	C1=C(Cc2ccccc2)NCC1	mol1312	C1=C(Cc2ccccc2)NCC1
7.91	IUPAC digitized pKa	1	0	C1=C(C2CCCCC2)[NH2+]CC1	C1=C(C2CCCCC2)NCC1	mol2448	C1=C(C2CCCCC2)NCC1
7.90999984741211	QSARToolbox	1	0	C1=C(C2CCCCC2)[NH2+]CC1	C1=C(C2CCCCC2)NCC1	mol2448	C1=C(C2CCCCC2)NCC1
7.87	IUPAC digitized pKa	1	0	CCC1=CCC[NH2+]1	CCC1=CCCN1	mol1314	CCC1=CCCN1
6.57000017166138	QSARToolbox	1	0	CCC1=CCC[NH2+]1	CCC1=CCCN1	mol1314	CCC1=CCCN1
7.86999988555908	QSARToolbox	1	0	CCC1=CCC[NH2+]1	CCC1=CCCN1	mol1314	CCC1=CCCN1
7.55	IUPAC digitized pKa	1	0	Cc1ccc(C2=CCC[NH2+]2)cc1	Cc1ccc(C2=CCCN2)cc1	mol1315	Cc1ccc(C2=CCCN2)cc1
7.55000019073486	QSARToolbox	1	0	Cc1ccc(C2=CCC[NH2+]2)cc1	Cc1ccc(C2=CCCN2)cc1	mol1315	Cc1ccc(C2=CCCN2)cc1
9.88	IUPAC digitized pKa	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.92	Datawarrior	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.9200001	OCHEM	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.92000007629395	QSARToolbox	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.88000011444092	QSARToolbox	1	0	C[NH+]1CC=CC1	CN1CC=CC1	mol1316	CN1CC=CC1
9.77	IUPAC digitized pKa	1	0	[NH3+]CCNCc1cccs1,NCC[NH2+]Cc1cccs1	NCCNCc1cccs1	mol3895	NCCNCc1cccs1
6.29	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1cccs1	[NH3+]CCNCc1cccs1,NCC[NH2+]Cc1cccs1	mol3895	NCCNCc1cccs1
6.3	OCHEM	2	1	[NH3+]CC[NH2+]Cc1cccs1	[NH3+]CCNCc1cccs1,NCC[NH2+]Cc1cccs1	mol3895	NCCNCc1cccs1
9.7	OCHEM	1	0	[NH3+]CCNCc1cccs1,NCC[NH2+]Cc1cccs1	NCCNCc1cccs1	mol3895	NCCNCc1cccs1
9.8	OCHEM	1	0	[NH3+]CCNCc1cccs1,NCC[NH2+]Cc1cccs1	NCCNCc1cccs1	mol3895	NCCNCc1cccs1
8.92	IUPAC digitized pKa	1	0	[NH3+]Cc1cccs1	NCc1cccs1	mol3896	NCc1cccs1
8.92000007629395	QSARToolbox	1	0	[NH3+]Cc1cccs1	NCc1cccs1	mol3896	NCc1cccs1
13.4	IUPAC digitized pKa	1	0	CC1=CC(C)=[NH+]CCN1,CC1=CC(C)=NCC[NH2+]1	CC1=CC(C)=NCCN1	mol3897	CC1=CC(C)=NCCN1
13.3999996185303	QSARToolbox	1	0	CC1=CC(C)=[NH+]CCN1,CC1=CC(C)=NCC[NH2+]1	CC1=CC(C)=NCCN1	mol3897	CC1=CC(C)=NCCN1
10.65	IUPAC digitized pKa	1	0	C1CNCC[NH2+]C1	C1CNCCNC1	mol3898	C1CNCCNC1
6.89	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]C1	C1CNCC[NH2+]C1	mol3898	C1CNCCNC1
10.41	IUPAC digitized pKa	1	0	C1CNCC[NH2+]C1	C1CNCCNC1	mol3898	C1CNCCNC1
6.7	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]C1	C1CNCC[NH2+]C1	mol3898	C1CNCCNC1
10.09	IUPAC digitized pKa	1	0	C1CNCC[NH2+]C1	C1CNCCNC1	mol3898	C1CNCCNC1
6.67	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]C1	C1CNCC[NH2+]C1	mol3898	C1CNCCNC1
9.86	IUPAC digitized pKa	1	0	C1CNCC[NH2+]C1	C1CNCCNC1	mol3898	C1CNCCNC1
6.28	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]C1	C1CNCC[NH2+]C1	mol3898	C1CNCCNC1
6.953	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.2	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.6	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.12	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.63	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.5	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.11	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.31	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.93	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.52	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.5795	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.4547	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.3337	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.2164	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1028	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9929	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.8867	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.7839	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.6847	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.589	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.4968	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.15	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.44	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.17	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.27	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.08	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.0	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.89	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.43	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.02	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.07	Datawarrior	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.47	Datawarrior	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
6.95	Organic Oxygen Acids and Nitrogen Bases	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.99	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.0700002	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9365	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.5	OCHEM	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.14	Baltruschat ChEMBL	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.28000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78999996185303	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1100001335144	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92000007629395	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.03000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.94999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.57000017166138	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.17999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.4300003051758	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.11999988555908	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
12.6999998092651	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.13000011444092	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.5200004577637	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
7.15999984741211	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09000015258789	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.67999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.44999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
5.90000009536743	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.95300006866455	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.975	AttenGpKa training set	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
14.345	AttenGpKa training set	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
6.97	IUPAC digitized pKa	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
6.06	IUPAC digitized pKa	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
6.9699998	OCHEM	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
6.05999994277954	QSARToolbox	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
6.96999979019165	QSARToolbox	1	0	CC(=O)OCCc1c[nH]c[nH+]1	CC(=O)OCCc1c[nH]cn1	mol3901	CC(=O)OCCc1c[nH]cn1
3.6	IUPAC digitized pKa	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
3.5999999	OCHEM	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
3.59999990463257	QSARToolbox	1	0	CC(=O)n1cc[nH+]c1	CC(=O)n1ccnc1	mol3902	CC(=O)n1ccnc1
9.8	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.94	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
10.5	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.63	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.88	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.13	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
10.35	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.83	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
10.01	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.05	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.7	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.87	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.4	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.6	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.64	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.86	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.73	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.91	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.75	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.97	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.756	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.784	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.386	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.595	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.047	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.358	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.68	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.88	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
10.03	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.23	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.93	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.14	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.04	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.61	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.47	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.84	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.89	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.08	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.826	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.058	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.02	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.12	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.52	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.65	IUPAC digitized pKa	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.2	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.87	Datawarrior	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.28	Datawarrior	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.76	OCHEM	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.8699999	OCHEM	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.2	OCHEM	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.81	Baltruschat ChEMBL	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.07	Baltruschat ChEMBL	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.80000019073486	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.64000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.67999982833862	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.07999992370606	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.85999965667725	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.03000020980835	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.88000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.69999980926514	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.68000030517578	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.39000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.05000019073486	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.90000009536743	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.59000015258789	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.76000022888184	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.96999979019165	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.63000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
6.38000011444092	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.27000045776367	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
6.01000022888184	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.78999996185303	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.81999969482422	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.89000034332275	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.47999954223633	QSARToolbox	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
5.3600001335144	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.94000005722046	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.8600001335144	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.59999990463257	QSARToolbox	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
5.965	AttenGpKa training set	2	1	[NH3+]CCc1c[nH]c[nH+]1	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	mol2589	NCCc1c[nH]cn1
9.765	AttenGpKa training set	1	0	[NH3+]CCc1c[nH]cn1,NCCc1c[nH]c[nH+]1	NCCc1c[nH]cn1	mol2589	NCCc1c[nH]cn1
9.37	IUPAC digitized pKa	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
4.71	IUPAC digitized pKa	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
4.92	IUPAC digitized pKa	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
9.61	IUPAC digitized pKa	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
11.31	IUPAC digitized pKa	0	-1	NCc1c[nH]cn1	NCc1c[n-]cn1	mol3903	NCc1c[nH]cn1
9.36999988555908	QSARToolbox	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
4.71000003814697	QSARToolbox	2	1	[NH3+]Cc1c[nH]c[nH+]1	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	mol3903	NCc1c[nH]cn1
9.0	AttenGpKa training set	1	0	[NH3+]Cc1c[nH]cn1,NCc1c[nH]c[nH+]1	NCc1c[nH]cn1	mol3903	NCc1c[nH]cn1
6.52	IUPAC digitized pKa	1	0	NC(=O)CCCc1c[nH]c[nH+]1	NC(=O)CCCc1c[nH]cn1	mol3905	NC(=O)CCCc1c[nH]cn1
6.23	IUPAC digitized pKa	1	0	Cn1c[nH+]c(Cl)c1	Cn1cnc(Cl)c1	mol3906	Cn1cnc(Cl)c1
3.1	IUPAC digitized pKa	1	0	Cn1c[nH+]c(Cl)c1	Cn1cnc(Cl)c1	mol3906	Cn1cnc(Cl)c1
6.23000001907349	QSARToolbox	1	0	Cn1c[nH+]c(Cl)c1	Cn1cnc(Cl)c1	mol3906	Cn1cnc(Cl)c1
8.359	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.91	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.45	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.38	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.39	Datawarrior	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.3900003	OCHEM	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.44999980926514	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.35999965667725	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.35900020599365	QSARToolbox	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
8.5	AttenGpKa training set	1	0	Cc1c[nH+]c(C)[nH]1	Cc1cnc(C)[nH]1	mol3907	Cc1cnc(C)[nH]1
5.64	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
12.53	IUPAC digitized pKa	0	-1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	c1ccc(-c2c[n-]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
12.6	Datawarrior	0	-1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	c1ccc(-c2c[n-]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
5.65	OCHEM	1	0	c1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol3908	c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
5.9	IUPAC digitized pKa	1	0	c1ccc(-c2[nH]c[nH+]c2-c2ccccc2)cc1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
12.8	IUPAC digitized pKa	0	-1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	c1ccc(-c2nc[n-]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
5.90000009536743	QSARToolbox	1	0	c1ccc(-c2[nH]c[nH+]c2-c2ccccc2)cc1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
12.8000001907349	QSARToolbox	0	-1	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1	c1ccc(-c2nc[n-]c2-c2ccccc2)cc1	mol3909	c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
7.3	IUPAC digitized pKa	1	0	CCn1cc[nH+]c1	CCn1ccnc1	mol3910	CCn1ccnc1
7.30000019073486	QSARToolbox	1	0	CCn1cc[nH+]c1	CCn1ccnc1	mol3910	CCn1ccnc1
7.28	AttenGpKa training set	1	0	CCn1cc[nH+]c1	CCn1ccnc1	mol3910	CCn1ccnc1
8.0	IUPAC digitized pKa	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
8.05	Datawarrior	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
7.73	Organic Oxygen Acids and Nitrogen Bases	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
8.0500002	OCHEM	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
7.8	OCHEM	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
7.99	AttenGpKa training set	1	0	CCc1[nH]cc[nH+]1	CCc1ncc[nH]1	mol2296	CCc1ncc[nH]1
6.385	IUPAC digitized pKa	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.54	IUPAC digitized pKa	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.38	Datawarrior	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.3800001	OCHEM	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.38000011444092	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.67000007629395	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
6.38500022888184	QSARToolbox	1	0	OCc1c[nH]c[nH+]1	OCc1c[nH]cn1	mol3911	OCc1c[nH]cn1
7.3	IUPAC digitized pKa	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.82	IUPAC digitized pKa	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.48	IUPAC digitized pKa	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
7.33	Datawarrior	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
7.3299999	OCHEM	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.65	OCHEM	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.82000017166138	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
7.30000019073486	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.48000001907349	QSARToolbox	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
7.51	AttenGpKa training set	1	0	COC(=O)CCCc1c[nH]c[nH+]1	COC(=O)CCCc1c[nH]cn1	mol3913	COC(=O)CCCc1c[nH]cn1
6.95	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.2	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.25	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.15	Datawarrior	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.06	OCHEM	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.12	OCHEM	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.1500001	OCHEM	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.075	OCHEM	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.0	Baltruschat ChEMBL	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.11999988555908	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.19000005722046	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.23999977111816	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.05000019073486	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.19999980926514	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.32999992370606	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
6.94999980926514	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
6.26000022888184	QSARToolbox	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.04	AttenGpKa training set	1	0	Cn1cc[nH+]c1	Cn1ccnc1	mol3914	Cn1ccnc1
7.851	IUPAC digitized pKa	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.86	IUPAC digitized pKa	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.97	Datawarrior	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.85	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.9699998	OCHEM	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.8	OCHEM	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.94000005722046	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
8.05000019073486	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.8600001335144	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
7.85099983215332	QSARToolbox	1	0	Cc1[nH]cc[nH+]1	Cc1ncc[nH]1	mol1976	Cc1ncc[nH]1
15.1	AttenGpKa training set	0	-1	Cc1ncc[nH]1	Cc1ncc[n-]1	mol1976	Cc1ncc[nH]1
7.518	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.37	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
8.06	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.55	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.46	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.61	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.51	Datawarrior	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.5100002	OCHEM	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.444	OCHEM	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.46000003814697	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.51999998092651	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.55999994277954	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.56	AttenGpKa training set	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
15.1	AttenGpKa training set	0	-1	Cc1c[nH]cn1	Cc1c[n-]cn1	mol3915	Cc1c[nH]cn1
2.13	IUPAC digitized pKa	1	0	Cn1c[nH+]cc1[N+](=O)[O-]	Cn1cncc1[N+](=O)[O-]	mol3917	Cn1cncc1[N+](=O)[O-]
2.13000011444092	QSARToolbox	1	0	Cn1c[nH+]cc1[N+](=O)[O-]	Cn1cncc1[N+](=O)[O-]	mol3917	Cn1cncc1[N+](=O)[O-]
5.78	IUPAC digitized pKa	1	0	Cn1c[nH+]c(-c2ccccc2)c1	Cn1cnc(-c2ccccc2)c1	mol3918	Cn1cnc(-c2ccccc2)c1
5.78800010681152	QSARToolbox	1	0	Cn1c[nH+]c(-c2ccccc2)c1	Cn1cnc(-c2ccccc2)c1	mol3918	Cn1cnc(-c2ccccc2)c1
6.402	IUPAC digitized pKa	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
6.48	IUPAC digitized pKa	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
13.32	IUPAC digitized pKa	0	-1	c1ccc(-c2ncc[nH]2)cc1	c1ccc(-c2ncc[n-]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
6.39	Datawarrior	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
6.3899999	OCHEM	1	0	c1ccc(-c2[nH]cc[nH+]2)cc1	c1ccc(-c2ncc[nH]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
13.1	AttenGpKa training set	0	-1	c1ccc(-c2ncc[nH]2)cc1	c1ccc(-c2ncc[n-]2)cc1	mol3920	c1ccc(-c2ncc[nH]2)cc1
5.997	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]c[nH+]2)cc1	c1ccc(-c2c[nH]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
6.1	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]c[nH+]2)cc1	c1ccc(-c2c[nH]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.42	IUPAC digitized pKa	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
6.0	Datawarrior	1	0	c1ccc(-c2c[nH]c[nH+]2)cc1	c1ccc(-c2c[nH]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.48	Datawarrior	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
13.4	AttenGpKa training set	0	-1	c1ccc(-c2c[nH]cn2)cc1	c1ccc(-c2c[n-]cn2)cc1	mol3921	c1ccc(-c2c[nH]cn2)cc1
5.42	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.492	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
1.33	IUPAC digitized pKa	2	1	c1ccc(-c2c[nH]c[nH+]2)[nH+]c1	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.42000007629395	QSARToolbox	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
5.49	AttenGpKa training set	1	0	c1ccc(-c2c[nH]cn2)[nH+]c1,c1ccc(-c2c[nH]c[nH+]2)nc1	c1ccc(-c2c[nH]cn2)nc1	mol3922	c1ccc(-c2c[nH]cn2)nc1
4.8	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.87	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.69	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.68	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
5.176	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.828	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.9	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.954	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.829	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.707	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.588	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.472	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
5.009	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.881	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.76	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.661	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.532	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.85	OCHEM	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
9.2	OCHEM	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.66	Baltruschat ChEMBL	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.84999990463257	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.80000019073486	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
13.3999996185303	QSARToolbox	0	-1	CN1CC(=O)NC1=N	CN1CC(=O)NC1=[N-]	mol3924	CN1CC(=O)NC1=N
5.01999998092651	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.65000009536743	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.83	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.84	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.76	IUPAC digitized pKa	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
4.80000019073486	QSARToolbox	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
4.76000022888184	QSARToolbox	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
6.82	AttenGpKa training set	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
4.8	AttenGpKa training set	1	0	[NH2+]=C1NCC(=O)N1	N=C1NCC(=O)N1	mol3925	N=C1NCC(=O)N1
11.09	IUPAC digitized pKa	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
2.37	IUPAC digitized pKa	2	1	c1ccc(C[NH+](CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
10.13	IUPAC digitized pKa	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
2.45	IUPAC digitized pKa	2	1	c1ccc(C[NH+](CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
9.99	IUPAC digitized pKa	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
10.06	IUPAC digitized pKa	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
10.1	Baltruschat ChEMBL	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
10.0600004196167	QSARToolbox	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
7.79	AttenGpKa training set	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
9.74	AttenGpKa training set	1	0	c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1,c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1	mol3927	c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
10.09	IUPAC digitized pKa	1	0	CC[NH+](CC)CC[C@H](C1=NCCN1)c1ccccc1,CCN(CC)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CCN(CC)CC[C@H](C1=NCCN1)c1ccccc1	mol3928	CCN(CC)CCC(C1=NCCN1)c1ccccc1
8.41	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CC[NH+](CC)CC[C@H](C1=NCCN1)c1ccccc1,CCN(CC)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3928	CCN(CC)CCC(C1=NCCN1)c1ccccc1
9.99	IUPAC digitized pKa	1	0	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CN(C)CC[C@H](C1=NCCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
7.98	IUPAC digitized pKa	2	1	C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
9.98999977111816	QSARToolbox	1	0	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	CN(C)CC[C@H](C1=NCCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
7.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	C[NH+](C)CC[C@H](C1=NCCN1)c1ccccc1,CN(C)CC[C@H](C1=[NH+]CCN1)c1ccccc1	mol3929	CN(C)CCC(C1=NCCN1)c1ccccc1
9.78	IUPAC digitized pKa	1	0	c1ccc(C(C2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(C(C2=NCCN2)c2ccccc2)cc1	mol3930	c1ccc(C(C2=NCCN2)c2ccccc2)cc1
7.01	IUPAC digitized pKa	1	0	Oc1cc2ccccc2cc1C1=[NH+]CCN1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
10.85	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	[O-]c1cc2ccccc2cc1C1=NCCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
7.0100002	OCHEM	1	0	Oc1cc2ccccc2cc1C1=[NH+]CCN1	Oc1cc2ccccc2cc1C1=NCCN1,[O-]c1cc2ccccc2cc1C1=[NH+]CCN1	mol3931	Oc1cc2ccccc2cc1C1=NCCN1
6.63	IUPAC digitized pKa	1	0	Oc1ccccc1C1=[NH+]CCN1	Oc1ccccc1C1=NCCN1,[O-]c1ccccc1C1=[NH+]CCN1	mol3932	Oc1ccccc1C1=NCCN1
12.58	IUPAC digitized pKa	0	-1	Oc1ccccc1C1=NCCN1,[O-]c1ccccc1C1=[NH+]CCN1	[O-]c1ccccc1C1=NCCN1	mol3932	Oc1ccccc1C1=NCCN1
6.6300001	OCHEM	1	0	Oc1ccccc1C1=[NH+]CCN1	Oc1ccccc1C1=NCCN1,[O-]c1ccccc1C1=[NH+]CCN1	mol3932	Oc1ccccc1C1=NCCN1
11.1	IUPAC digitized pKa	1	0	CC1=[NH+]CCN1	CC1=NCCN1	mol3933	CC1=NCCN1
11.09	IUPAC digitized pKa	1	0	CC1=[NH+]CCN1	CC1=NCCN1	mol3933	CC1=NCCN1
10.95	AttenGpKa training set	1	0	CC1=[NH+]CCN1	CC1=NCCN1	mol3933	CC1=NCCN1
9.55	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
8.98	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
8.65	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
9.34	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
8.93	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
8.68	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
8.9799995	OCHEM	1	0	c1ccc(C2=[NH+]CCN2)nc1,c1ccc(C2=NCCN2)[nH+]c1	c1ccc(C2=NCCN2)nc1	mol3934	c1ccc(C2=NCCN2)nc1
1.3	IUPAC digitized pKa	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
1.31	Datawarrior	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
1.3099999	OCHEM	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
-2.97	Baltruschat ChEMBL	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
1.29999995231628	QSARToolbox	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
-2.5	AttenGpKa training set	1	0	c1c[nH+]oc1	c1cnoc1	mol3935	c1cnoc1
-2.0	IUPAC digitized pKa	1	0	Cc1cc(C)o[nH+]1	Cc1cc(C)on1	mol3936	Cc1cc(C)on1
-1.26	IUPAC digitized pKa	1	0	Cc1cc(C)o[nH+]1	Cc1cc(C)on1	mol3936	Cc1cc(C)on1
2.0	QSARToolbox	1	0	Cc1cc(C)o[nH+]1	Cc1cc(C)on1	mol3936	Cc1cc(C)on1
0.0	IUPAC digitized pKa	1	0	Cc1c[nH+]oc1C	Cc1cnoc1C	mol3937	Cc1cnoc1C
-1.0	IUPAC digitized pKa	1	0	Cc1cco[nH+]1	Cc1ccon1	mol3938	Cc1ccon1
2.3	IUPAC digitized pKa	1	0	Cc1cc[nH+]o1	Cc1ccno1	mol3939	Cc1ccno1
2.29999995231628	QSARToolbox	1	0	Cc1cc[nH+]o1	Cc1ccno1	mol3939	Cc1ccno1
-1.0	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1C	Cc1noc(C)c1C	mol3940	Cc1noc(C)c1C
-0.76	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1C	Cc1noc(C)c1C	mol3940	Cc1noc(C)c1C
8.33	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.39	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.108	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.978	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.85	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.727	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.608	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.492	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.38	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.268	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.161	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.056	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
7.955	IUPAC digitized pKa	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.71	Datawarrior	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.49	Organic Oxygen Acids and Nitrogen Bases	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.5	OCHEM	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.315001	OCHEM	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.4	Baltruschat ChEMBL	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.32999992370606	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.77999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.73999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
9.27999973297119	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.6100001335144	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.35999965667725	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.60000038146973	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.61999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
11.8999996185303	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.89999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.69999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
5.30000019073486	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
7.86999988555908	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.72000026702881	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.44999980926514	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.47999954223633	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.48999977111816	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.4399995803833	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.39999961853027	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.34000015258789	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
6.17000007629395	QSARToolbox	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
8.425	AttenGpKa training set	1	0	C1COCC[NH2+]1	C1COCCN1	mol186	C1COCCN1
6.83	IUPAC digitized pKa	1	0	CC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1320	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.8299999	OCHEM	1	0	CC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1320	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.82999992370606	QSARToolbox	1	0	CC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1320	CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.23	IUPAC digitized pKa	1	0	CC(=O)[C@@H](C[NH+]1CCOCC1)c1ccccc1	CC(=O)[C@@H](CN1CCOCC1)c1ccccc1	mol3941	CC(=O)C(CN1CCOCC1)c1ccccc1
6.23000001907349	QSARToolbox	1	0	CC(=O)[C@@H](C[NH+]1CCOCC1)c1ccccc1	CC(=O)[C@@H](CN1CCOCC1)c1ccccc1	mol3941	CC(=O)C(CN1CCOCC1)c1ccccc1
7.02	IUPAC digitized pKa	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.05	Datawarrior	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.0500002	OCHEM	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.05000019073486	QSARToolbox	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.19999980926514	QSARToolbox	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
7.225	AttenGpKa training set	1	0	C=CC[NH+]1CCOCC1	C=CCN1CCOCC1	mol1322	C=CCN1CCOCC1
9.45	IUPAC digitized pKa	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
4.84	IUPAC digitized pKa	2	1	[NH3+]CC[NH+]1CCOCC1	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	mol3942	NCCN1CCOCC1
9.4499998	OCHEM	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
4.84000015258789	QSARToolbox	2	1	[NH3+]CC[NH+]1CCOCC1	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	mol3942	NCCN1CCOCC1
9.44999980926514	QSARToolbox	1	0	[NH3+]CCN1CCOCC1,NCC[NH+]1CCOCC1	NCCN1CCOCC1	mol3942	NCCN1CCOCC1
6.17	IUPAC digitized pKa	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
6.1700001	OCHEM	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
6.17000007629395	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
6.04	IUPAC digitized pKa	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.09	Datawarrior	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.0900002	OCHEM	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.09000015258789	QSARToolbox	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.40000009536743	QSARToolbox	1	0	N#CC(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1324	N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.05	IUPAC digitized pKa	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.1	Datawarrior	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.0999999	OCHEM	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.09999990463257	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.5	QSARToolbox	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol3947	CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
6.39	IUPAC digitized pKa	1	0	O=C(CC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1	mol2452	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1
6.3899999	OCHEM	1	0	O=C(CC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1	mol2452	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1
6.3899998664856	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1	mol2452	O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1
7.2	IUPAC digitized pKa	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
7.25	Datawarrior	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
7.19999980926514	QSARToolbox	1	0	c1ccc(C(CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1	mol2142	c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1
7.17	IUPAC digitized pKa	1	0	CCC(C(=O)CCC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1	mol3948	CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1
7.67	IUPAC digitized pKa	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.72	Datawarrior	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
8.08	OCHEM	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.7199998	OCHEM	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.80000019073486	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.69999980926514	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.67000007629395	QSARToolbox	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
7.7	AttenGpKa training set	1	0	CC[NH+]1CCOCC1	CCN1CCOCC1	mol3949	CCN1CCOCC1
6.95	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.96	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.98	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.0	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.94999980926514	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.96000003814697	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.68	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
7.7	IUPAC digitized pKa	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.89	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.73	Datawarrior	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.8099999	OCHEM	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.8899998664856	QSARToolbox	1	0	CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol3950	CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
7.12	IUPAC digitized pKa	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
7.1199999	OCHEM	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
7.11999988555908	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
6.98	IUPAC digitized pKa	1	0	OC(CN1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)CN1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.0	IUPAC digitized pKa	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.98	Datawarrior	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.68	OCHEM	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
5.3	OCHEM	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
6.98000001907349	QSARToolbox	2	1	OC(C[NH+]1CCOCC1)C[NH+]1CCOCC1	OC(CN1CCOCC1)C[NH+]1CCOCC1	mol3952	OC(CN1CCOCC1)CN1CCOCC1
7.38	IUPAC digitized pKa	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.66	Datawarrior	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.13	OCHEM	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.4	OCHEM	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.6599998	OCHEM	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.40999984741211	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
6.92000007629395	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
8.06999969482422	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.80000019073486	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.5	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.15000009536743	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.55999994277954	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.38000011444092	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
6.05999994277954	QSARToolbox	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
7.28	AttenGpKa training set	1	0	C[NH+]1CCOCC1	CN1CCOCC1	mol196	CN1CCOCC1
6.85	IUPAC digitized pKa	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.9	Datawarrior	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.9000001	OCHEM	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.90000009536743	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.84999990463257	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.65	IUPAC digitized pKa	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
3.63	IUPAC digitized pKa	2	1	C1C[NH+](CC[NH+]2CCOCC2)CCO1	C1CN(CC[NH+]2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
6.6500001	OCHEM	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
6.35	OCHEM	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
6.65000009536743	QSARToolbox	1	0	C1CN(CC[NH+]2CCOCC2)CCO1	C1CN(CCN2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
3.63000011444092	QSARToolbox	2	1	C1C[NH+](CC[NH+]2CCOCC2)CCO1	C1CN(CC[NH+]2CCOCC2)CCO1	mol3954	C1CN(CCN2CCOCC2)CCO1
7.25	IUPAC digitized pKa	1	0	C(CN1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)CN1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.25	IUPAC digitized pKa	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.75	OCHEM	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
7.0	OCHEM	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
6.25500011444092	QSARToolbox	2	1	C(C[NH+]1CCOCC1)C[NH+]1CCOCC1	C(CN1CCOCC1)C[NH+]1CCOCC1	mol3955	C(CN1CCOCC1)CN1CCOCC1
4.21	IUPAC digitized pKa	2	1	C[NH+]1CCC[C@@H](c2ccc[nH+]c2)O1	CN1CCC[C@@H](c2ccc[nH+]c2)O1,C[NH+]1CCC[C@@H](c2cccnc2)O1	mol3956	CN1CCCC(c2cccnc2)O1
5.51	IUPAC digitized pKa	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
5.5	IUPAC digitized pKa	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
5.51000022888184	QSARToolbox	1	0	CC1=[NH+]CCO1	CC1=NCCO1	mol3957	CC1=NCCO1
9.82	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.68	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.81	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.55	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.83	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.56	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.12	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.85	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.89	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.63	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.68	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.54	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.48	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.37	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.05	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.76	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.407	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.816	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.259	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.712	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
10.126	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.614	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.996	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.518	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.864	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.424	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.731	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.333	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.609	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.246	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.485	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.153	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.367	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.066	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.252	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
4.981	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.142	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
4.896	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.72	IUPAC digitized pKa	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.6	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.57	IUPAC digitized pKa	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.93	Datawarrior	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.81	Datawarrior	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.78	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.9300003	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.5	OCHEM	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.86	OCHEM	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.8	Baltruschat ChEMBL	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.81999969482422	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.8100004196167	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.82999992370606	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.9399995803833	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.80999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
6.17999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
9.71000003814697	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
4.21999979019165	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
8.48999977111816	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
3.97000002861023	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.67999982833862	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
8.34000015258789	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
9.89999961853027	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
10.1999998092651	QSARToolbox	1	0	C1C[NH2+]CCN1	C1CNCCN1	mol3958	C1CNCCN1
5.55000019073486	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.55999994277954	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
5.556666667	AttenGpKa training set	2	1	C1C[NH2+]CC[NH2+]1	C1C[NH2+]CCN1	mol3958	C1CNCCN1
7.94	IUPAC digitized pKa	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
7.9	OCHEM	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
7.9400001	OCHEM	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
7.94000005722046	QSARToolbox	1	0	CC(=O)N1CC[NH2+]CC1	CC(=O)N1CCNCC1	mol222	CC(=O)N1CCNCC1
9.99	IUPAC digitized pKa	1	0	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	NCCN1CCNCC1	mol3959	NCCN1CCNCC1
8.87	IUPAC digitized pKa	2	1	NCC[NH+]1CC[NH2+]CC1,[NH3+]CC[NH+]1CCNCC1,[NH3+]CCN1CC[NH2+]CC1	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	mol3959	NCCN1CCNCC1
9.63	IUPAC digitized pKa	1	0	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	NCCN1CCNCC1	mol3959	NCCN1CCNCC1
8.51	IUPAC digitized pKa	2	1	NCC[NH+]1CC[NH2+]CC1,[NH3+]CC[NH+]1CCNCC1,[NH3+]CCN1CC[NH2+]CC1	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	mol3959	NCCN1CCNCC1
9.4	IUPAC digitized pKa	1	0	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	NCCN1CCNCC1	mol3959	NCCN1CCNCC1
8.37	IUPAC digitized pKa	2	1	NCC[NH+]1CC[NH2+]CC1,[NH3+]CC[NH+]1CCNCC1,[NH3+]CCN1CC[NH2+]CC1	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	mol3959	NCCN1CCNCC1
9.13	IUPAC digitized pKa	2	1	NCC[NH+]1CC[NH2+]CC1,[NH3+]CC[NH+]1CCNCC1,[NH3+]CCN1CC[NH2+]CC1	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	mol3959	NCCN1CCNCC1
8.06	IUPAC digitized pKa	2	1	NCC[NH+]1CC[NH2+]CC1,[NH3+]CC[NH+]1CCNCC1,[NH3+]CCN1CC[NH2+]CC1	[NH3+]CCN1CCNCC1,NCCN1CC[NH2+]CC1,NCC[NH+]1CCNCC1	mol3959	NCCN1CCNCC1
7.75	IUPAC digitized pKa	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.79	Datawarrior	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.74	OCHEM	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.09999990463257	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.80000019073486	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.78000020980835	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.73000001907349	QSARToolbox	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.78	AttenGpKa training set	1	0	O=C(c1ccccc1)N1CC[NH2+]CC1	O=C(c1ccccc1)N1CCNCC1	mol1331	O=C(c1ccccc1)N1CCNCC1
7.97	IUPAC digitized pKa	1	0	C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1,CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	CN1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	mol3961	CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
7.96999979019165	QSARToolbox	1	0	C[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1,CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	CN1CCN([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1	mol3961	CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
8.1	IUPAC digitized pKa	1	0	CN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1,C[NH+]1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	CN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	mol3962	CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
8.10000038146973	QSARToolbox	1	0	CN1CC[NH+]([C@H](c2ccccc2)c2cccc(Cl)c2)CC1,C[NH+]1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	CN1CCN([C@H](c2ccccc2)c2cccc(Cl)c2)CC1	mol3962	CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
8.15	IUPAC digitized pKa	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.81	IUPAC digitized pKa	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.43	IUPAC digitized pKa	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.8099999	OCHEM	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.98	OCHEM	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.4300000667572	QSARToolbox	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.80999994277954	QSARToolbox	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
8.14999961853027	QSARToolbox	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
1.96000003814697	QSARToolbox	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol3963	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
9.66	IUPAC digitized pKa	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.2	IUPAC digitized pKa	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.76	Datawarrior	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.29	Datawarrior	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.6899995803833	QSARToolbox	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.25	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
5.34	AttenGpKa training set	2	1	C[C@@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
9.84	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@@H](C)CN1	C[C@@H]1CN[C@@H](C)CN1	mol3964	C[C@@H]1CN[C@@H](C)CN1
8.16	IUPAC digitized pKa	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8.05	Datawarrior	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
2.16	Datawarrior	2	1	C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8.0500002	OCHEM	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8.15999984741211	QSARToolbox	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
2.16000008583069	QSARToolbox	2	1	C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8.32	AttenGpKa training set	1	0	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
1.88	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1	mol3965	CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8.25	IUPAC digitized pKa	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.28	Datawarrior	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.2	OCHEM	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.2799997	OCHEM	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.27999973297119	QSARToolbox	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.22999954223633	QSARToolbox	1	0	CCOC(=O)N1CC[NH2+]CC1	CCOC(=O)N1CCNCC1	mol235	CCOC(=O)N1CCNCC1
8.23	IUPAC digitized pKa	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(F)cc2)CC1	mol3967	CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
8.21	IUPAC digitized pKa	1	0	Cc1ccc([C@@H](c2ccccc2)N2CC[NH+](C)CC2)cc1,Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(C)CC2)cc1	Cc1ccc([C@@H](c2ccccc2)N2CCN(C)CC2)cc1	mol3968	Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1
7.41	IUPAC digitized pKa	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.4	OCHEM	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.4099998	OCHEM	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.3899998664856	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.44000005722046	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
7.39	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1,Cc1ccc(S(=O)(=O)[NH+]2CCNCC2)cc1	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1	mol264	Cc1ccc(S(=O)(=O)N2CCNCC2)cc1
0.51	IUPAC digitized pKa	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
1.1	IUPAC digitized pKa	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.57	Datawarrior	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
-5.55	Datawarrior	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1
0.6	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.56999999	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.8	OCHEM	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.4	Baltruschat ChEMBL	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.600000023841858	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.569999992847443	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.5	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.509999990463257	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
1.10000002384186	QSARToolbox	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
0.625	AttenGpKa training set	1	0	c1c[nH+]ccn1	c1cnccn1	mol3970	c1cnccn1
-6.25	AttenGpKa training set	2	1	c1c[nH+]cc[nH+]1	c1c[nH+]ccn1	mol3970	c1cnccn1
5.49	IUPAC digitized pKa	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
5.48999977111816	QSARToolbox	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
5.51	AttenGpKa training set	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
9.43	IUPAC digitized pKa	1	0	CNc1nc(C)c(C)[nH+]c1C(=N)N,CNc1nc(C)c(C)nc1C(N)=[NH2+],CNc1[nH+]c(C)c(C)nc1C(=N)N,C[NH2+]c1nc(C)c(C)nc1C(=N)N	CNc1nc(C)c(C)nc1C(=N)N	mol3972	CNc1nc(C)c(C)nc1C(=N)N
9.43000030517578	QSARToolbox	1	0	CNc1nc(C)c(C)[nH+]c1C(=N)N,CNc1nc(C)c(C)nc1C(N)=[NH2+],CNc1[nH+]c(C)c(C)nc1C(=N)N,C[NH2+]c1nc(C)c(C)nc1C(=N)N	CNc1nc(C)c(C)nc1C(=N)N	mol3972	CNc1nc(C)c(C)nc1C(=N)N
9.45	AttenGpKa training set	1	0	CNc1nc(C)c(C)[nH+]c1C(=N)N,CNc1nc(C)c(C)nc1C(N)=[NH2+],CNc1[nH+]c(C)c(C)nc1C(=N)N,C[NH2+]c1nc(C)c(C)nc1C(=N)N	CNc1nc(C)c(C)nc1C(=N)N	mol3972	CNc1nc(C)c(C)nc1C(=N)N
8.96	IUPAC digitized pKa	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
8.96000003814697	QSARToolbox	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
8.98	AttenGpKa training set	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
3.07	IUPAC digitized pKa	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
2.93	IUPAC digitized pKa	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.14	Datawarrior	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.1400001	OCHEM	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.0	OCHEM	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.14000010490417	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
3.70000004768372	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
2.9300000667572	QSARToolbox	1	0	[NH3+]c1cnccn1,Nc1c[nH+]ccn1,Nc1cncc[nH+]1	Nc1cnccn1	mol3974	Nc1cnccn1
4.48	IUPAC digitized pKa	0	-1	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
1.0	QSARToolbox	1	0	Cc1nc(C(=O)O)c(N)[nH+]c1C,Cc1nc(N)c(C(=O)O)[nH+]c1C,Cc1[nH+]c(N)c(C(=O)[O-])[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c([NH3+])[nH+]c1C,Cc1nc([NH3+])c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.48000001907349	QSARToolbox	0	-1	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
4.46	AttenGpKa training set	0	-1	Cc1nc(N)c(C(=O)[O-])[nH+]c1C,Cc1nc(C(=O)[O-])c(N)[nH+]c1C,Cc1nc([NH3+])c(C(=O)[O-])nc1C,Cc1nc(N)c(C(=O)O)nc1C	Cc1nc(N)c(C(=O)[O-])nc1C	mol3976	Cc1nc(N)c(C(=O)O)nc1C
5.15	IUPAC digitized pKa	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
5.3	IUPAC digitized pKa	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
5.17	AttenGpKa training set	1	0	NC=Nc1[nH+]ccnc1C=O,NC=[NH+]c1nccnc1C=O,NC=Nc1ncc[nH+]c1C=O	NC=Nc1nccnc1C=O	mol3977	NC=Nc1nccnc1C=O
2.68	IUPAC digitized pKa	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
2.6800000667572	QSARToolbox	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
2.7	AttenGpKa training set	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
2.09	IUPAC digitized pKa	1	0	CNc1ncc[nH+]c1C(N)=O,C[NH2+]c1nccnc1C(N)=O,CNc1[nH+]ccnc1C(N)=O	CNc1nccnc1C(N)=O	mol3981	CNc1nccnc1C(N)=O
0.9	IUPAC digitized pKa	0	-1	O=C([O-])c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)[O-],O=C(O)c1nccnc1C(=O)O,O=C(O)c1ncc[nH+]c1C(=O)[O-]	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
3.57	IUPAC digitized pKa	-1	-2	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
-2.0	AttenGpKa training set	1	0	O=C(O)c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)O	O=C([O-])c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)[O-],O=C(O)c1nccnc1C(=O)O,O=C(O)c1ncc[nH+]c1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
1.2	AttenGpKa training set	0	-1	O=C([O-])c1ncc[nH+]c1C(=O)O,O=C([O-])c1[nH+]cc[nH+]c1C(=O)[O-],O=C(O)c1nccnc1C(=O)O,O=C(O)c1ncc[nH+]c1C(=O)[O-]	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	mol3982	O=C(O)c1nccnc1C(=O)O
3.41	AttenGpKa training set	-1	-2	O=C([O-])c1ncc[nH+]c1C(=O)[O-],O=C([O-])c1nccnc1C(=O)O	O=C([O-])c1nccnc1C(=O)[O-]	mol3982	O=C(O)c1nccnc1C(=O)O
-0.18	IUPAC digitized pKa	1	0	Cn1cc[nH+]cc1=S	Cn1ccncc1=S	mol3984	Cn1ccncc1=S
1.97	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
2.1	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
1.95	Datawarrior	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
-4.42	Datawarrior	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
1.85000002384186	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
2.09999990463257	QSARToolbox	1	0	Cc1c[nH+]c(C)cn1	Cc1cnc(C)cn1	mol3985	Cc1cnc(C)cn1
-4.59999990463257	QSARToolbox	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
-4.6	AttenGpKa training set	2	1	Cc1c[nH+]c(C)c[nH+]1	Cc1c[nH+]c(C)cn1	mol3985	Cc1cnc(C)cn1
2.5	IUPAC digitized pKa	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
2.11	Datawarrior	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
-4.48	Datawarrior	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1
2.1099999	OCHEM	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
2.2	OCHEM	1	0	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	Cc1cncc(C)n1	mol3986	Cc1cncc(C)n1
-4.57	AttenGpKa training set	2	1	Cc1c[nH+]cc(C)[nH+]1	Cc1cncc(C)[nH+]1,Cc1c[nH+]cc(C)n1	mol3986	Cc1cncc(C)n1
3.24	IUPAC digitized pKa	1	0	CN(C)c1c[nH+]ccn1,CN(C)c1cncc[nH+]1,C[NH+](C)c1cnccn1	CN(C)c1cnccn1	mol3987	CN(C)c1cnccn1
3.24000000953674	QSARToolbox	1	0	CN(C)c1c[nH+]ccn1,CN(C)c1cncc[nH+]1,C[NH+](C)c1cnccn1	CN(C)c1cnccn1	mol3987	CN(C)c1cnccn1
2.9	IUPAC digitized pKa	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.6	OCHEM	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.90000009536743	QSARToolbox	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
2.93	AttenGpKa training set	1	0	CNc1nccnc1-c1nc(C)cc(C)[nH+]1,CNc1ncc[nH+]c1-c1nc(C)cc(C)n1,CNc1[nH+]ccnc1-c1nc(C)cc(C)n1,C[NH2+]c1nccnc1-c1nc(C)cc(C)n1	CNc1nccnc1-c1nc(C)cc(C)n1	mol3988	CNc1nccnc1-c1nc(C)cc(C)n1
6.34	IUPAC digitized pKa	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
-0.24	IUPAC digitized pKa	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
6.3	OCHEM	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
-0.730000019073486	QSARToolbox	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
-0.239999994635582	QSARToolbox	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
6.34000015258789	QSARToolbox	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
6.75	QSARToolbox	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
-0.73	AttenGpKa training set	1	0	Sc1cncc[nH+]1,Sc1c[nH+]ccn1	Sc1cnccn1,[S-]c1c[nH+]ccn1	mol3990	Sc1cnccn1
6.32	AttenGpKa training set	0	-1	Sc1cnccn1,[S-]c1c[nH+]ccn1	[S-]c1cnccn1	mol3990	Sc1cnccn1
0.75	IUPAC digitized pKa	1	0	COc1cncc[nH+]1,COc1c[nH+]ccn1	COc1cnccn1	mol3991	COc1cnccn1
1.47	IUPAC digitized pKa	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.5	IUPAC digitized pKa	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.42	Datawarrior	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
-4.89	Datawarrior	2	1	Cc1c[nH+]cc[nH+]1	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	mol3992	Cc1cnccn1
1.46	OCHEM	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.4099999666214	QSARToolbox	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
1.45000004768372	QSARToolbox	1	0	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	Cc1cnccn1	mol3992	Cc1cnccn1
-5.25	QSARToolbox	2	1	Cc1c[nH+]cc[nH+]1	Cc1c[nH+]ccn1,Cc1cncc[nH+]1	mol3992	Cc1cnccn1
3.39	IUPAC digitized pKa	1	0	C[NH2+]c1cnccn1,CNc1cncc[nH+]1,CNc1c[nH+]ccn1	CNc1cnccn1	mol3993	CNc1cnccn1
3.39000010490417	QSARToolbox	1	0	C[NH2+]c1cnccn1,CNc1cncc[nH+]1,CNc1c[nH+]ccn1	CNc1cnccn1	mol3993	CNc1cnccn1
0.55	IUPAC digitized pKa	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
0.515	OCHEM	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
0.479999989271164	QSARToolbox	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
0.550000011920929	QSARToolbox	1	0	CSc1c[nH+]ccn1,CSc1cncc[nH+]1	CSc1cnccn1	mol3994	CSc1cnccn1
6.04	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
1.78	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
1.77	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
6.40000009536743	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
3.7	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)[nH+]c1C	Cc1nc(C)c(C)nc1C	mol3999	Cc1nc(C)c(C)nc1C
3.6	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)[nH+]c1C	Cc1nc(C)c(C)nc1C	mol3999	Cc1nc(C)c(C)nc1C
3.3599999	OCHEM	1	0	Cc1nc(C)c(C)[nH+]c1C	Cc1nc(C)c(C)nc1C	mol3999	Cc1nc(C)c(C)nc1C
3.575	OCHEM	1	0	Cc1nc(C)c(C)[nH+]c1C	Cc1nc(C)c(C)nc1C	mol3999	Cc1nc(C)c(C)nc1C
2.8	IUPAC digitized pKa	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
-3.5	IUPAC digitized pKa	2	1	Cc1c[nH+]c(C)c(C)[nH+]1	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.65	Datawarrior	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
-3.6	Datawarrior	2	1	Cc1c[nH+]c(C)c(C)[nH+]1	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.6500001	OCHEM	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.79999995231628	QSARToolbox	1	0	Cc1cnc(C)c(C)[nH+]1,Cc1c[nH+]c(C)c(C)n1	Cc1cnc(C)c(C)n1	mol4000	Cc1cnc(C)c(C)n1
2.48	IUPAC digitized pKa	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.52	IUPAC digitized pKa	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.21	IUPAC digitized pKa	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.61	Datawarrior	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.18	Datawarrior	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.6099999	OCHEM	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.78999996185303	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.64000010490417	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.65000009536743	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.1800003051758	QSARToolbox	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.52999997138977	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.66000008583069	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.48000001907349	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.63	AttenGpKa training set	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
14.06	AttenGpKa training set	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.1	IUPAC digitized pKa	1	0	CC1(C)C(=O)N[NH+]=C1N	CC1(C)C(=O)NN=C1N	mol4002	CC1(C)C(=O)NN=C1N
2.09999990463257	QSARToolbox	1	0	CC1(C)C(=O)N[NH+]=C1N	CC1(C)C(=O)NN=C1N	mol4002	CC1(C)C(=O)NN=C1N
2.8	IUPAC digitized pKa	1	0	CC(C)[C@@H]1C(=O)N[NH+]=C1N	CC(C)[C@@H]1C(=O)NN=C1N	mol4003	CC(C)C1C(=O)NN=C1N
2.9	IUPAC digitized pKa	1	0	NC1=[NH+]NC(=O)C1	NC1=NNC(=O)C1	mol4004	NC1=NNC(=O)C1
1.2	IUPAC digitized pKa	2	1	NC1=[NH+]N(c2ccccc2)C(=[OH+])C1	NC1=[NH+]N(c2ccccc2)C(=O)C1	mol4005	NC1=NN(c2ccccc2)C(=O)C1
9.61	IUPAC digitized pKa	1	0	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
2.02	IUPAC digitized pKa	2	1	[NH3+]CCc1cc[nH][nH+]1	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
9.60999965667725	QSARToolbox	1	0	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	NCCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
2.20000004768372	QSARToolbox	2	1	[NH3+]CCc1cc[nH][nH+]1	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
1.97	AttenGpKa training set	2	1	[NH3+]CCc1cc[nH][nH+]1	NCCc1cc[nH][nH+]1,[NH3+]CCc1cc[nH]n1	mol4006	NCCc1cc[nH]n1
5.04	IUPAC digitized pKa	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
-1.85	IUPAC digitized pKa	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
4.997	IUPAC digitized pKa	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
5.06	OCHEM	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
0.3	OCHEM	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
1.8	OCHEM	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
0.0	Baltruschat ChEMBL	2	1	Cc1c([NH+](C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
4.48	Baltruschat ChEMBL	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
5.045	AttenGpKa training set	1	0	Cc1c([NH+](C)C)c(=O)n(-c2ccccc2)n1C	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C	mol4007	Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
3.11	IUPAC digitized pKa	1	0	Cc1ccn(C)[nH+]1	Cc1ccn(C)n1	mol4011	Cc1ccn(C)n1
2.82	IUPAC digitized pKa	1	0	Cc1ccn(C)[nH+]1	Cc1ccn(C)n1	mol4011	Cc1ccn(C)n1
3.10999989509583	QSARToolbox	1	0	Cc1ccn(C)[nH+]1	Cc1ccn(C)n1	mol4011	Cc1ccn(C)n1
4.38	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.12	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.32	Datawarrior	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
15.0	Datawarrior	0	-1	Cc1cc(C)[nH]n1	Cc1cc(C)[n-]n1	mol4012	Cc1cc(C)[nH]n1
4.3200002	OCHEM	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.17000007629395	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.09999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.55000019073486	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
4.38000011444092	QSARToolbox	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
15.1	AttenGpKa training set	0	-1	Cc1cc(C)[nH]n1	Cc1cc(C)[n-]n1	mol4012	Cc1cc(C)[nH]n1
4.19	AttenGpKa training set	1	0	Cc1cc(C)[nH+][nH]1	Cc1cc(C)[nH]n1	mol4012	Cc1cc(C)[nH]n1
2.04	IUPAC digitized pKa	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.09	IUPAC digitized pKa	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.48	Datawarrior	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.19000005722046	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.76999998092651	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
2.40000009536743	QSARToolbox	1	0	Cn1ccc[nH+]1	Cn1cccn1	mol4013	Cn1cccn1
3.56	IUPAC digitized pKa	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.32	IUPAC digitized pKa	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.66	Datawarrior	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.6600001	OCHEM	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.58999991416931	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.73000001907349	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.55999994277954	QSARToolbox	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
3.455	AttenGpKa training set	1	0	Cc1cc[nH+][nH]1	Cc1ccn[nH]1	mol4014	Cc1ccn[nH]1
14.54	AttenGpKa training set	0	-1	Cc1ccn[nH]1	Cc1ccn[n-]1	mol4014	Cc1ccn[nH]1
2.24	IUPAC digitized pKa	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.96	IUPAC digitized pKa	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.33	Datawarrior	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.3299999	OCHEM	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.6	OCHEM	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.3	Baltruschat ChEMBL	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.98000001907349	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.32999992370605	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.24000000953674	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
2.96000003814697	QSARToolbox	1	0	c1cc[nH+]nc1	c1ccnnc1	mol4015	c1ccnnc1
6.65	IUPAC digitized pKa	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
6.69	Datawarrior	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
6.6900001	OCHEM	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
6.65000009536743	QSARToolbox	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
6.69000005722046	QSARToolbox	1	0	[NH3+]c1ccnnc1,Nc1cc[nH+]nc1,Nc1ccn[nH+]c1	Nc1ccnnc1	mol4017	Nc1ccnnc1
5.29	IUPAC digitized pKa	1	0	Cc1ccc(N)n[nH+]1,Cc1ccc(N)[nH+]n1,Cc1ccc([NH3+])nn1	Cc1ccc(N)nn1	mol4018	Cc1ccc(N)nn1
5.28999996185303	QSARToolbox	1	0	Cc1ccc(N)n[nH+]1,Cc1ccc(N)[nH+]n1,Cc1ccc([NH3+])nn1	Cc1ccc(N)nn1	mol4018	Cc1ccc(N)nn1
3.49	IUPAC digitized pKa	1	0	CCCCc1ccc[nH+]n1,CCCCc1cccn[nH+]1	CCCCc1cccnn1	mol4019	CCCCc1cccnn1
3.49000000953674	QSARToolbox	1	0	CCCCc1ccc[nH+]n1,CCCCc1cccn[nH+]1	CCCCc1cccnn1	mol4019	CCCCc1cccnn1
5.71	IUPAC digitized pKa	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.67	IUPAC digitized pKa	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
13.3	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)nn1	[O-]c1ccc([O-])nn1	mol2453	Oc1ccc(O)nn1
13.0	Datawarrior	-1	-2	[O-]c1ccc(O)nn1	[O-]c1ccc([O-])nn1	mol2453	Oc1ccc(O)nn1
5.73	Datawarrior	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
-2.2	Datawarrior	1	0	Oc1ccc(O)[nH+]n1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	mol2453	Oc1ccc(O)nn1
5.76000022888184	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.65000009536743	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
2.20000004768372	QSARToolbox	1	0	Oc1ccc(O)[nH+]n1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	mol2453	Oc1ccc(O)nn1
5.17000007629395	QSARToolbox	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
5.653333333	AttenGpKa training set	0	-1	Oc1ccc(O)nn1,[O-]c1ccc(O)[nH+]n1	[O-]c1ccc(O)nn1	mol2453	Oc1ccc(O)nn1
1.61	IUPAC digitized pKa	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
1.31	OCHEM	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
1.61000001430511	QSARToolbox	1	0	COc1ccc(OC)[nH+]n1	COc1ccc(OC)nn1	mol4026	COc1ccc(OC)nn1
4.1	IUPAC digitized pKa	1	0	Cc1ccn[nH+]c1C,Cc1cc[nH+]nc1C	Cc1ccnnc1C	mol4027	Cc1ccnnc1C
4.0999999	OCHEM	1	0	Cc1ccn[nH+]c1C,Cc1cc[nH+]nc1C	Cc1ccnnc1C	mol4027	Cc1ccnnc1C
4.09999990463257	QSARToolbox	1	0	Cc1ccn[nH+]c1C,Cc1cc[nH+]nc1C	Cc1ccnnc1C	mol4027	Cc1ccnnc1C
4.11	IUPAC digitized pKa	1	0	Cc1c[nH+]nc(C)c1,Cc1cn[nH+]c(C)c1	Cc1cnnc(C)c1	mol4028	Cc1cnnc(C)c1
4.1100001	OCHEM	1	0	Cc1c[nH+]nc(C)c1,Cc1cn[nH+]c(C)c1	Cc1cnnc(C)c1	mol4028	Cc1cnnc(C)c1
4.1100001335144	QSARToolbox	1	0	Cc1c[nH+]nc(C)c1,Cc1cn[nH+]c(C)c1	Cc1cnnc(C)c1	mol4028	Cc1cnnc(C)c1
3.99	IUPAC digitized pKa	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
3.69	OCHEM	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
3.99000000953674	QSARToolbox	1	0	Cc1ccc(C)[nH+]n1	Cc1ccc(C)nn1	mol4029	Cc1ccc(C)nn1
4.13	IUPAC digitized pKa	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
4.1300001	OCHEM	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
4.13000011444092	QSARToolbox	1	0	Cc1cn[nH+]cc1C	Cc1cnncc1C	mol4030	Cc1cnncc1C
3.58	IUPAC digitized pKa	1	0	CCc1cccn[nH+]1,CCc1ccc[nH+]n1	CCc1cccnn1	mol4031	CCc1cccnn1
3.5799999	OCHEM	1	0	CCc1cccn[nH+]1,CCc1ccc[nH+]n1	CCc1cccnn1	mol4031	CCc1cccnn1
3.57999992370605	QSARToolbox	1	0	CCc1cccn[nH+]1,CCc1ccc[nH+]n1	CCc1cccnn1	mol4031	CCc1cccnn1
4.73	IUPAC digitized pKa	1	0	CCc1cc(C)n[nH+]c1C,CCc1cc(C)[nH+]nc1C	CCc1cc(C)nnc1C	mol4032	CCc1cc(C)nnc1C
4.73000001907349	QSARToolbox	1	0	CCc1cc(C)n[nH+]c1C,CCc1cc(C)[nH+]nc1C	CCc1cc(C)nnc1C	mol4032	CCc1cc(C)nnc1C
4.17	IUPAC digitized pKa	1	0	CCc1ccc(C)[nH+]n1,CCc1ccc(C)n[nH+]1	CCc1ccc(C)nn1	mol4033	CCc1ccc(C)nn1
4.1700001	OCHEM	1	0	CCc1ccc(C)[nH+]n1,CCc1ccc(C)n[nH+]1	CCc1ccc(C)nn1	mol4033	CCc1ccc(C)nn1
4.17000007629395	QSARToolbox	1	0	CCc1ccc(C)[nH+]n1,CCc1ccc(C)n[nH+]1	CCc1ccc(C)nn1	mol4033	CCc1ccc(C)nn1
4.03	IUPAC digitized pKa	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.0300002	OCHEM	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.03000020980835	QSARToolbox	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.30000019073486	QSARToolbox	1	0	CCc1cc[nH+]nc1C,CCc1ccn[nH+]c1C	CCc1ccnnc1C	mol4034	CCc1ccnnc1C
4.17	IUPAC digitized pKa	1	0	CCc1c[nH+]nc(C)c1,CCc1cn[nH+]c(C)c1	CCc1cnnc(C)c1	mol4035	CCc1cnnc(C)c1
4.1700001	OCHEM	1	0	CCc1c[nH+]nc(C)c1,CCc1cn[nH+]c(C)c1	CCc1cnnc(C)c1	mol4035	CCc1cnnc(C)c1
4.17000007629395	QSARToolbox	1	0	CCc1c[nH+]nc(C)c1,CCc1cn[nH+]c(C)c1	CCc1cnnc(C)c1	mol4035	CCc1cnnc(C)c1
10.5	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
10.46	Datawarrior	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
-1.8	Datawarrior	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
10.460000038147	QSARToolbox	0	-1	[O-]c1ccc[nH+]n1,Oc1cccnn1	[O-]c1cccnn1	mol2454	Oc1cccnn1
1.79999995231628	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
1.5	QSARToolbox	1	0	Oc1ccc[nH+]n1,Oc1cccn[nH+]1	[O-]c1ccc[nH+]n1,Oc1cccnn1	mol2454	Oc1cccnn1
8.72	IUPAC digitized pKa	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
8.68	Datawarrior	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
1.07	Datawarrior	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
1.0700001	OCHEM	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
8.6800003	OCHEM	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
8.68000030517578	QSARToolbox	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
1.70000004768372	QSARToolbox	1	0	Oc1ccn[nH+]c1,[O-]c1cc[nH+][nH+]c1,Oc1cc[nH+]nc1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	mol1335	Oc1ccnnc1
8.72000026702881	QSARToolbox	0	-1	[O-]c1ccn[nH+]c1,Oc1ccnnc1,[O-]c1cc[nH+]nc1	[O-]c1ccnnc1	mol1335	Oc1ccnnc1
8.32	IUPAC digitized pKa	0	-1	Sc1cccnn1,[S-]c1ccc[nH+]n1	[S-]c1cccnn1	mol4037	Sc1cccnn1
8.3	OCHEM	0	-1	Sc1cccnn1,[S-]c1ccc[nH+]n1	[S-]c1cccnn1	mol4037	Sc1cccnn1
-2.6800000667572	QSARToolbox	1	0	Sc1ccc[nH+]n1,Sc1cccn[nH+]1	Sc1cccnn1,[S-]c1ccc[nH+]n1	mol4037	Sc1cccnn1
8.31999969482422	QSARToolbox	0	-1	Sc1cccnn1,[S-]c1ccc[nH+]n1	[S-]c1cccnn1	mol4037	Sc1cccnn1
-2.68	AttenGpKa training set	1	0	Sc1ccc[nH+]n1,Sc1cccn[nH+]1	Sc1cccnn1,[S-]c1ccc[nH+]n1	mol4037	Sc1cccnn1
6.55	IUPAC digitized pKa	0	-1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
-0.75	QSARToolbox	1	0	Sc1cc[nH+]nc1,[S-]c1cc[nH+][nH+]c1,Sc1ccn[nH+]c1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	mol4038	Sc1ccnnc1
6.55000019073486	QSARToolbox	0	-1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
6.54	AttenGpKa training set	0	-1	[S-]c1ccn[nH+]c1,[S-]c1cc[nH+]nc1,Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
2.48	IUPAC digitized pKa	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.52	Datawarrior	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.51999998092651	QSARToolbox	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
2.48000001907349	QSARToolbox	1	0	COc1cccn[nH+]1,COc1ccc[nH+]n1	COc1cccnn1	mol4039	COc1cccnn1
3.66	IUPAC digitized pKa	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
3.7	Datawarrior	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
3.70000004768372	QSARToolbox	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
3.66000008583069	QSARToolbox	1	0	COc1cc[nH+]nc1,COc1ccn[nH+]c1	COc1ccnnc1	mol4040	COc1ccnnc1
3.46	IUPAC digitized pKa	1	0	Cc1ccc[nH+]n1,Cc1cccn[nH+]1	Cc1cccnn1	mol4041	Cc1cccnn1
3.46000003814697	QSARToolbox	1	0	Cc1ccc[nH+]n1,Cc1cccn[nH+]1	Cc1cccnn1	mol4041	Cc1cccnn1
2.92	IUPAC digitized pKa	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.53	IUPAC digitized pKa	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.22	Datawarrior	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.225	OCHEM	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
3.52999997138977	QSARToolbox	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
2.92000007629395	QSARToolbox	1	0	Cc1cc[nH+]nc1,Cc1ccn[nH+]c1	Cc1ccnnc1	mol4042	Cc1ccnnc1
4.25	IUPAC digitized pKa	1	0	CCCc1ccc(C)n[nH+]1,CCCc1ccc(C)[nH+]n1	CCCc1ccc(C)nn1	mol4043	CCCc1ccc(C)nn1
3.24	IUPAC digitized pKa	1	0	CSc1ccn[nH+]c1,CSc1cc[nH+]nc1	CSc1ccnnc1	mol4045	CSc1ccnnc1
3.24000000953674	QSARToolbox	1	0	CSc1ccn[nH+]c1,CSc1cc[nH+]nc1	CSc1ccnnc1	mol4045	CSc1ccnnc1
3.26	AttenGpKa training set	1	0	CSc1ccn[nH+]c1,CSc1cc[nH+]nc1	CSc1ccnnc1	mol4045	CSc1ccnnc1
3.7	IUPAC digitized pKa	1	0	CCCCCc1ccc[nH+]n1,CCCCCc1cccn[nH+]1	CCCCCc1cccnn1	mol4046	CCCCCc1cccnn1
3.70000004768372	QSARToolbox	1	0	CCCCCc1ccc[nH+]n1,CCCCCc1cccn[nH+]1	CCCCCc1cccnn1	mol4046	CCCCCc1cccnn1
3.59	IUPAC digitized pKa	1	0	CCCc1ccc[nH+]n1,CCCc1cccn[nH+]1	CCCc1cccnn1	mol4047	CCCc1cccnn1
3.5899999	OCHEM	1	0	CCCc1ccc[nH+]n1,CCCc1cccn[nH+]1	CCCc1cccnn1	mol4047	CCCc1cccnn1
3.58999991416931	QSARToolbox	1	0	CCCc1ccc[nH+]n1,CCCc1cccn[nH+]1	CCCc1cccnn1	mol4047	CCCc1cccnn1
7.06	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
2.48	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
1.3	IUPAC digitized pKa	2	1	Nc1ccc(S(=O)(=O)Nc2ccc[nH+][nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]n2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
7.0599999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
5.36	IUPAC digitized pKa	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
5.3600001	OCHEM	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
5.06	OCHEM	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
5.3600001335144	QSARToolbox	1	0	Cc1n[nH+]c(C)c(C)c1C	Cc1nnc(C)c(C)c1C	mol4049	Cc1nnc(C)c(C)c1C
4.81	IUPAC digitized pKa	1	0	Cc1cc(C)c(C)[nH+]n1,Cc1cc(C)c(C)n[nH+]1	Cc1cc(C)c(C)nn1	mol4050	Cc1cc(C)c(C)nn1
4.8099999	OCHEM	1	0	Cc1cc(C)c(C)[nH+]n1,Cc1cc(C)c(C)n[nH+]1	Cc1cc(C)c(C)nn1	mol4050	Cc1cc(C)c(C)nn1
4.80999994277954	QSARToolbox	1	0	Cc1cc(C)c(C)[nH+]n1,Cc1cc(C)c(C)n[nH+]1	Cc1cc(C)c(C)nn1	mol4050	Cc1cc(C)c(C)nn1
1.71	IUPAC digitized pKa	1	0	C[NH+]1C=C([O-])C=C[NH2+]1,CN1C=C(O)C=C[NH2+]1,C[NH+]1C=C(O)C=CN1	CN1C=C(O)C=CN1,CN1C=C([O-])C=C[NH2+]1,C[NH+]1C=C([O-])C=CN1	mol4051	CN1C=C(O)C=CN1
1.23	IUPAC digitized pKa	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.3	Datawarrior	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
0.93	OCHEM	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.31	Baltruschat ChEMBL	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.29999995231628	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.23000001907349	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
-6.30000019073486	QSARToolbox	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1
-6.92	AttenGpKa training set	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1
3.45	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.66	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.67	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.54	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.55	Datawarrior	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.3	OCHEM	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.45000004768372	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.53999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.55999994277954	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
2.78999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.89000010490417	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.65	AttenGpKa training set	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
5.69	IUPAC digitized pKa	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.7	Datawarrior	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.6999998	OCHEM	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.71	Baltruschat ChEMBL	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.69000005722046	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.71000003814697	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.69999980926514	QSARToolbox	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
5.645	AttenGpKa training set	1	0	[NH3+]c1ccncn1,Nc1cc[nH+]cn1,Nc1ccnc[nH+]1	Nc1ccncn1	mol4054	Nc1ccncn1
2.51	IUPAC digitized pKa	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.53	IUPAC digitized pKa	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.83	Datawarrior	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.8299999	OCHEM	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.27	OCHEM	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.82999992370605	QSARToolbox	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
2.50999999046326	QSARToolbox	1	0	Nc1cnc[nH+]c1,[NH3+]c1cncnc1	Nc1cncnc1	mol4055	Nc1cncnc1
1.95	IUPAC digitized pKa	1	0	Nc1ncc(Br)c[nH+]1,[NH3+]c1ncc(Br)cn1	Nc1ncc(Br)cn1	mol2455	Nc1ncc(Br)cn1
1.95000004768372	QSARToolbox	1	0	Nc1ncc(Br)c[nH+]1,[NH3+]c1ncc(Br)cn1	Nc1ncc(Br)cn1	mol2455	Nc1ncc(Br)cn1
3.05	IUPAC digitized pKa	0	-1	[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],[NH3+]c1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(C(=O)[O-])nc(Cl)[nH+]c1[NH2+]CC(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)O,[NH3+]c1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)[nH+]c1C(=O)[O-],[NH3+]c1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)[O-])[nH+]c(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)O)nc(Cl)[nH+]c1NCC(=O)[O-],Nc1c([NH2+]CC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.48	IUPAC digitized pKa	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
3.32	IUPAC digitized pKa	0	-1	[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],[NH3+]c1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)O,Nc1c(C(=O)[O-])nc(Cl)[nH+]c1[NH2+]CC(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)O,[NH3+]c1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)O,Nc1c(NCC(=O)O)nc(Cl)[nH+]c1C(=O)[O-],[NH3+]c1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,Nc1c(NCC(=O)[O-])[nH+]c(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)O)nc(Cl)[nH+]c1NCC(=O)[O-],Nc1c([NH2+]CC(=O)O)nc(Cl)nc1C(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.44	IUPAC digitized pKa	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
3.5	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
4.48000001907349	QSARToolbox	-1	-2	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O,[NH3+]c1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-],Nc1c([NH2+]CC(=O)[O-])nc(Cl)nc1C(=O)[O-],Nc1c(NCC(=O)[O-])nc(Cl)[nH+]c1C(=O)[O-],Nc1c(C(=O)[O-])nc(Cl)[nH+]c1NCC(=O)[O-]	Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]	mol4057	Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
9.85	IUPAC digitized pKa	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
9.77	IUPAC digitized pKa	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
9.85000038146973	QSARToolbox	-1	-2	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CN(C)c1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CN(C)c1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CN(C)c1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,C[NH+](C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	CN(C)c1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4058	CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
3.6	IUPAC digitized pKa	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)O)c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c([NH3+])c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c([NH3+])c(NCC(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c([NH2+]CC(=O)[O-])[nH+]1,CCOc1[nH+]c(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)O)[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
7.33	IUPAC digitized pKa	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
3.59999990463257	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)O)c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c([NH3+])c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c([NH3+])c(NCC(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c([NH2+]CC(=O)[O-])[nH+]1,CCOc1[nH+]c(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)O)[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
7.32999992370606	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
2.99000000953674	QSARToolbox	0	-1	CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)O)c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)O)c([NH3+])c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)[nH+]1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c([NH3+])c(NCC(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c([NH2+]CC(=O)[O-])[nH+]1,CCOc1[nH+]c(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c([NH3+])c(C(=O)[O-])n1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)O)[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
6.69999980926514	QSARToolbox	-1	-2	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)O)n1,CCOc1nc(C(=O)[O-])c(N)c(NCC(=O)[O-])[nH+]1,CCOc1nc([NH2+]CC(=O)[O-])c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])[nH+]1,CCOc1nc(NCC(=O)O)c(N)c(C(=O)[O-])n1,CCOc1nc(NCC(=O)[O-])c([NH3+])c(C(=O)[O-])n1	CCOc1nc(NCC(=O)[O-])c(N)c(C(=O)[O-])n1	mol4059	CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
2.99	IUPAC digitized pKa	1	0	Nc1nc[nH+]cc1[NH2+]CC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,[NH3+]c1[nH+]cncc1NCC(=O)[O-],Nc1[nH+]cncc1NCC(=O)O,Nc1[nH+]cncc1[NH2+]CC(=O)[O-],[NH3+]c1nc[nH+]cc1NCC(=O)[O-],[NH3+]c1ncncc1[NH2+]CC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)O,Nc1[nH+]c[nH+]cc1NCC(=O)[O-]	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
6.7	IUPAC digitized pKa	0	-1	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	Nc1ncncc1NCC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
3.01999998092651	QSARToolbox	1	0	Nc1nc[nH+]cc1[NH2+]CC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,[NH3+]c1[nH+]cncc1NCC(=O)[O-],Nc1[nH+]cncc1NCC(=O)O,Nc1[nH+]cncc1[NH2+]CC(=O)[O-],[NH3+]c1nc[nH+]cc1NCC(=O)[O-],[NH3+]c1ncncc1[NH2+]CC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)O,Nc1[nH+]c[nH+]cc1NCC(=O)[O-]	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
3.02	AttenGpKa training set	1	0	Nc1nc[nH+]cc1[NH2+]CC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)O,[NH3+]c1ncncc1NCC(=O)O,[NH3+]c1[nH+]cncc1NCC(=O)[O-],Nc1[nH+]cncc1NCC(=O)O,Nc1[nH+]cncc1[NH2+]CC(=O)[O-],[NH3+]c1nc[nH+]cc1NCC(=O)[O-],[NH3+]c1ncncc1[NH2+]CC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)O,Nc1[nH+]c[nH+]cc1NCC(=O)[O-]	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
6.67	AttenGpKa training set	0	-1	Nc1[nH+]cncc1NCC(=O)[O-],Nc1ncncc1NCC(=O)O,[NH3+]c1ncncc1NCC(=O)[O-],Nc1nc[nH+]cc1NCC(=O)[O-],Nc1ncncc1[NH2+]CC(=O)[O-]	Nc1ncncc1NCC(=O)[O-]	mol4061	Nc1ncncc1NCC(=O)O
2.9	IUPAC digitized pKa	1	0	Nc1c[nH+]c[nH+]c1NCC(=O)[O-],Nc1c[nH+]cnc1NCC(=O)O,Nc1cnc[nH+]c1[NH2+]CC(=O)[O-],[NH3+]c1cnc[nH+]c1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)O,Nc1c[nH+]cnc1[NH2+]CC(=O)[O-],[NH3+]c1c[nH+]cnc1NCC(=O)[O-],Nc1cnc[nH+]c1NCC(=O)O,[NH3+]c1cncnc1NCC(=O)O,[NH3+]c1cncnc1[NH2+]CC(=O)[O-]	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.59	IUPAC digitized pKa	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
2.90000009536743	QSARToolbox	1	0	Nc1c[nH+]c[nH+]c1NCC(=O)[O-],Nc1c[nH+]cnc1NCC(=O)O,Nc1cnc[nH+]c1[NH2+]CC(=O)[O-],[NH3+]c1cnc[nH+]c1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)O,Nc1c[nH+]cnc1[NH2+]CC(=O)[O-],[NH3+]c1c[nH+]cnc1NCC(=O)[O-],Nc1cnc[nH+]c1NCC(=O)O,[NH3+]c1cncnc1NCC(=O)O,[NH3+]c1cncnc1[NH2+]CC(=O)[O-]	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.59000015258789	QSARToolbox	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
6.54	AttenGpKa training set	0	-1	Nc1c[nH+]cnc1NCC(=O)[O-],Nc1cncnc1[NH2+]CC(=O)[O-],[NH3+]c1cncnc1NCC(=O)[O-],Nc1cncnc1NCC(=O)O,Nc1cnc[nH+]c1NCC(=O)[O-]	Nc1cncnc1NCC(=O)[O-]	mol4062	Nc1cncnc1NCC(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ncn1,Nc1cc(Cl)[nH+]cn1,Nc1cc(Cl)nc[nH+]1	Nc1cc(Cl)ncn1	mol4063	Nc1cc(Cl)ncn1
2.09999990463257	QSARToolbox	1	0	[NH3+]c1cc(Cl)ncn1,Nc1cc(Cl)[nH+]cn1,Nc1cc(Cl)nc[nH+]1	Nc1cc(Cl)ncn1	mol4063	Nc1cc(Cl)ncn1
6.6	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc([NH2+]c2ccc(Cl)cc2)n1,Cc1cc(N)[nH+]c(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc(Nc2ccc(Cl)cc2)[nH+]1	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1	mol2145	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1
6.5999999	OCHEM	1	0	Cc1cc([NH3+])nc(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc([NH2+]c2ccc(Cl)cc2)n1,Cc1cc(N)[nH+]c(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc(Nc2ccc(Cl)cc2)[nH+]1	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1	mol2145	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1
6.59999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc([NH2+]c2ccc(Cl)cc2)n1,Cc1cc(N)[nH+]c(Nc2ccc(Cl)cc2)n1,Cc1cc(N)nc(Nc2ccc(Cl)cc2)[nH+]1	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1	mol2145	Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1
3.79	IUPAC digitized pKa	1	0	CNc1nc([NH3+])cc(Cl)n1,CNc1nc(Cl)cc(N)[nH+]1,CNc1nc(N)cc(Cl)[nH+]1,C[NH2+]c1nc(N)cc(Cl)n1	CNc1nc(N)cc(Cl)n1	mol4064	CNc1nc(N)cc(Cl)n1
3.81	AttenGpKa training set	1	0	CNc1nc([NH3+])cc(Cl)n1,CNc1nc(Cl)cc(N)[nH+]1,CNc1nc(N)cc(Cl)[nH+]1,C[NH2+]c1nc(N)cc(Cl)n1	CNc1nc(N)cc(Cl)n1	mol4064	CNc1nc(N)cc(Cl)n1
9.87	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc(Cl)cc1=N,Cn1c(N)nc(Cl)cc1=[NH2+],Cn1c(N)[nH+]c(Cl)cc1=N	Cn1c(N)nc(Cl)cc1=N	mol4065	Cn1c(N)nc(Cl)cc1=N
2.61	IUPAC digitized pKa	1	0	CCOC(=O)CNc1nc(Cl)ncc1[NH3+],CCOC(=O)CNc1nc(Cl)[nH+]cc1N,CCOC(=O)C[NH2+]c1nc(Cl)ncc1N,CCOC(=O)CNc1[nH+]c(Cl)ncc1N	CCOC(=O)CNc1nc(Cl)ncc1N	mol4066	CCOC(=O)CNc1nc(Cl)ncc1N
9.7	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	CCN(CC)CCNc1nc(N)nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
7.9	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)[nH+]c(C)c1C,CC[NH+](CC)CCNc1nc([NH3+])nc(C)c1C,CC[NH+](CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc([NH3+])nc(C)c1C,CCN(CC)CCNc1[nH+]c([NH3+])nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1nc([NH3+])[nH+]c(C)c1C,CC[NH+](CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CC[NH2+]c1[nH+]c(N)nc(C)c1C	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
9.6999998	OCHEM	1	0	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	CCN(CC)CCNc1nc(N)nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
7.90000009536743	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)[nH+]c(C)c1C,CC[NH+](CC)CCNc1nc([NH3+])nc(C)c1C,CC[NH+](CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc([NH3+])nc(C)c1C,CCN(CC)CCNc1[nH+]c([NH3+])nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1nc([NH3+])[nH+]c(C)c1C,CC[NH+](CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CC[NH2+]c1[nH+]c(N)nc(C)c1C	CC[NH+](CC)CCNc1nc(N)nc(C)c1C,CCN(CC)CCNc1nc(N)[nH+]c(C)c1C,CCN(CC)CCNc1[nH+]c(N)nc(C)c1C,CCN(CC)CC[NH2+]c1nc(N)nc(C)c1C,CCN(CC)CCNc1nc([NH3+])nc(C)c1C	mol4067	CCN(CC)CCNc1nc(N)nc(C)c1C
9.55	IUPAC digitized pKa	1	0	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CCNc1cc(C)nc(N)n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.5	IUPAC digitized pKa	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH3+])n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH3+])n1,CCN(CC)CCNc1cc(C)[nH+]c(N)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH3+])[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(N)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1,CC[NH+](CC)CCNc1cc(C)nc(N)[nH+]1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.7	IUPAC digitized pKa	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH3+])n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH3+])n1,CCN(CC)CCNc1cc(C)[nH+]c(N)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH3+])[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(N)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1,CC[NH+](CC)CCNc1cc(C)nc(N)[nH+]1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
7.6	Datawarrior	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH3+])n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH3+])n1,CCN(CC)CCNc1cc(C)[nH+]c(N)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH3+])[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(N)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc([NH3+])n1,CC[NH+](CC)CCNc1cc(C)nc(N)[nH+]1	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
9.5500002	OCHEM	1	0	CCN(CC)CC[NH2+]c1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc(N)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(N)n1,CC[NH+](CC)CCNc1cc(C)nc(N)n1,CCN(CC)CCNc1cc(C)nc([NH3+])n1	CCN(CC)CCNc1cc(C)nc(N)n1	mol4068	CCN(CC)CCNc1cc(C)nc(N)n1
9.8	IUPAC digitized pKa	1	0	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	CCN(CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.85	IUPAC digitized pKa	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
7.1	IUPAC digitized pKa	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.97	Datawarrior	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
9.8000002	OCHEM	1	0	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	CCN(CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
6.84999990463257	QSARToolbox	2	1	CCN(CC)CCNc1nc([NH3+])cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH3+])[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1[nH+]c(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CC[NH2+]c1nc(N)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc([NH3+])n1	CCN(CC)CCNc1nc(C)cc([NH3+])n1,CCN(CC)CCNc1nc(N)cc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)cc(N)n1,CCN(CC)CCNc1nc(C)cc(N)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc(N)n1	mol4069	CCN(CC)CCNc1nc(C)cc(N)n1
4.69	IUPAC digitized pKa	1	0	Cc1cn(C)c(=O)[nH+]c1N,Cc1cn(C)c(=O)nc1[NH3+]	Cc1cn(C)c(=O)nc1N	mol4070	Cc1cn(C)c(=O)nc1N
4.76	Datawarrior	1	0	Cc1cn(C)c(=O)[nH+]c1N,Cc1cn(C)c(=O)nc1[NH3+]	Cc1cn(C)c(=O)nc1N	mol4070	Cc1cn(C)c(=O)nc1N
4.7600002	OCHEM	1	0	Cc1cn(C)c(=O)[nH+]c1N,Cc1cn(C)c(=O)nc1[NH3+]	Cc1cn(C)c(=O)nc1N	mol4070	Cc1cn(C)c(=O)nc1N
12.9	IUPAC digitized pKa	1	0	Cn1ccc(=[NH2+])nc1N,Cn1ccc(=N)[nH+]c1N,Cn1ccc(=N)nc1[NH3+]	Cn1ccc(=N)nc1N	mol4071	Cn1ccc(=N)nc1N
11.94	IUPAC digitized pKa	1	0	Cn1cnc(N)cc1=[NH2+],Cn1cnc([NH3+])cc1=N,Cn1c[nH+]c(N)cc1=N	Cn1cnc(N)cc1=N	mol4072	Cn1cnc(N)cc1=N
12.7	IUPAC digitized pKa	1	0	Cn1cnc(N)cc1=[NH2+],Cn1cnc([NH3+])cc1=N,Cn1c[nH+]c(N)cc1=N	Cn1cnc(N)cc1=N	mol4072	Cn1cnc(N)cc1=N
4.48	IUPAC digitized pKa	1	0	Cn1ccc([NH3+])nc1=O,Cn1ccc(N)[nH+]c1=O	Cn1ccc(N)nc1=O	mol4077	Cn1ccc(N)nc1=O
4.52	Datawarrior	1	0	Cn1ccc([NH3+])nc1=O,Cn1ccc(N)[nH+]c1=O	Cn1ccc(N)nc1=O	mol4077	Cn1ccc(N)nc1=O
0.98	IUPAC digitized pKa	1	0	Cn1cnc([NH3+])cc1=O,Cn1c[nH+]c(N)cc1=O	Cn1cnc(N)cc1=O	mol4078	Cn1cnc(N)cc1=O
7.4	IUPAC digitized pKa	1	0	Cn1c([NH3+])ccnc1=O,Cn1c(N)cc[nH+]c1=O	Cn1c(N)ccnc1=O	mol4079	Cn1c(N)ccnc1=O
7.49	IUPAC digitized pKa	1	0	Cn1c([NH3+])ccnc1=O,Cn1c(N)cc[nH+]c1=O	Cn1c(N)ccnc1=O	mol4079	Cn1c(N)ccnc1=O
7.38	IUPAC digitized pKa	1	0	Cn1c([NH3+])ccnc1=O,Cn1c(N)cc[nH+]c1=O	Cn1c(N)ccnc1=O	mol4079	Cn1c(N)ccnc1=O
4.82	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.95	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
5.0	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.98	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.93	Datawarrior	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.9299998	OCHEM	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.675	OCHEM	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.84999990463257	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.94999980926514	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
4.82000017166138	QSARToolbox	1	0	Cc1cc(C)[nH+]c(N)n1,Cc1cc(C)nc([NH3+])n1	Cc1cc(C)nc(N)n1	mol1850	Cc1cc(C)nc(N)n1
7.94	IUPAC digitized pKa	1	0	CN(C)c1ccnc(N)[nH+]1,C[NH+](C)c1ccnc(N)n1,CN(C)c1ccnc([NH3+])n1,CN(C)c1cc[nH+]c(N)n1	CN(C)c1ccnc(N)n1	mol4081	CN(C)c1ccnc(N)n1
7.96	AttenGpKa training set	1	0	CN(C)c1ccnc(N)[nH+]1,C[NH+](C)c1ccnc(N)n1,CN(C)c1ccnc([NH3+])n1,CN(C)c1cc[nH+]c(N)n1	CN(C)c1ccnc(N)n1	mol4081	CN(C)c1ccnc(N)n1
6.12	IUPAC digitized pKa	1	0	CCOC(=O)CNc1[nH+]c(N(C)C)nc(C(=O)OCC)c1N,CCOC(=O)CNc1nc([NH+](C)C)nc(C(=O)OCC)c1N,CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1[NH3+],CCOC(=O)C[NH2+]c1nc(N(C)C)nc(C(=O)OCC)c1N,CCOC(=O)CNc1nc(N(C)C)[nH+]c(C(=O)OCC)c1N	CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N	mol4082	CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N
3.74	IUPAC digitized pKa	1	0	Nc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)cc(-c2ccccc2)n1	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	mol1339	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
3.44	OCHEM	1	0	Nc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)cc(-c2ccccc2)n1	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	mol1339	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
3.74000000953674	QSARToolbox	1	0	Nc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)cc(-c2ccccc2)n1	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1	mol1339	Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1
4.58	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1nc(OCC)nc(C(=O)OCC)c1N,CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1[NH3+],CCOC(=O)CNc1nc(OCC)[nH+]c(C(=O)OCC)c1N,CCOC(=O)CNc1[nH+]c(OCC)nc(C(=O)OCC)c1N	CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N	mol4083	CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N
3.96	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.63	IUPAC digitized pKa	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
3.91	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.54	IUPAC digitized pKa	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.42	Datawarrior	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
4.01	Datawarrior	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
4.0100002	OCHEM	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.4200001	OCHEM	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
4.01000022888184	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.42000007629395	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
3.96000003814697	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
3.91000008583069	QSARToolbox	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
9.63000011444092	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.53999996185303	QSARToolbox	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
3.95	AttenGpKa training set	1	0	[NH3+]c1nc([O-])cc[nH+]1,Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	mol4085	Nc1nccc(O)n1
10.195	AttenGpKa training set	0	-1	Nc1nccc(O)n1,[NH3+]c1nccc([O-])n1,Nc1nc([O-])cc[nH+]1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
4.6	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.16	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.57	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.68	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.67	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.3	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.54	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.97	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.45	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.91	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.82	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.72	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.62	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.58	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.15	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.79	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.42	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.62	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.68	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.61	Datawarrior	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.25	Datawarrior	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.69000005722046	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.9499998092651	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.59999990463257	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1000003814697	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1499996185303	QSARToolbox	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.57000017166138	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.5	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.2	AttenGpKa training set	0	-1	Nc1ccnc(O)n1,[NH3+]c1ccnc([O-])n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
-6.4	AttenGpKa training set	2	1	[NH3+]c1ccnc(O)[nH+]1,[NH3+]c1cc[nH+]c(O)n1,Nc1cc[nH+]c(O)[nH+]1	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	mol4086	Nc1ccnc(O)n1
1.36	IUPAC digitized pKa	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
10.08	IUPAC digitized pKa	0	-1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	Nc1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
10.1	OCHEM	0	-1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	Nc1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
1.36000001430511	QSARToolbox	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1cc([O-])nc[nH+]1,[NH3+]c1cc(O)ncn1,Nc1cc(O)nc[nH+]1,Nc1cc(O)[nH+]cn1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
10.05	AttenGpKa training set	0	-1	Nc1cc([O-])nc[nH+]1,Nc1cc(O)ncn1,[NH3+]c1cc([O-])ncn1	Nc1cc([O-])ncn1	mol4087	Nc1cc(O)ncn1
3.2	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N)cc(O)n1,CNc1nc(O)cc(N)[nH+]1,CNc1nc([O-])cc([NH3+])[nH+]1,C[NH2+]c1nc([O-])cc(N)[nH+]1,CNc1nc(N)cc(O)[nH+]1,C[NH2+]c1nc([NH3+])cc([O-])n1,CNc1nc([NH3+])cc(O)n1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	mol4090	CNc1nc(N)cc(O)n1
11.06	IUPAC digitized pKa	0	-1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	CNc1nc(N)cc([O-])n1	mol4090	CNc1nc(N)cc(O)n1
3.22	AttenGpKa training set	1	0	C[NH2+]c1nc(N)cc(O)n1,CNc1nc(O)cc(N)[nH+]1,CNc1nc([O-])cc([NH3+])[nH+]1,C[NH2+]c1nc([O-])cc(N)[nH+]1,CNc1nc(N)cc(O)[nH+]1,C[NH2+]c1nc([NH3+])cc([O-])n1,CNc1nc([NH3+])cc(O)n1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	mol4090	CNc1nc(N)cc(O)n1
11.03	AttenGpKa training set	0	-1	CNc1nc([NH3+])cc([O-])n1,CNc1nc([O-])cc(N)[nH+]1,C[NH2+]c1nc(N)cc([O-])n1,CNc1nc(N)cc(O)n1	CNc1nc(N)cc([O-])n1	mol4090	CNc1nc(N)cc(O)n1
7.4	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
7.43	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
3.0	QSARToolbox	1	0	Nc1[nH+]c(O)ncc1[N+](=O)[O-],Nc1nc(O)[nH+]cc1[N+](=O)[O-],[NH3+]c1nc(O)ncc1[N+](=O)[O-]	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
7.40000009536743	QSARToolbox	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
7.34	AttenGpKa training set	0	-1	[NH3+]c1nc([O-])ncc1[N+](=O)[O-],Nc1nc(O)ncc1[N+](=O)[O-]	Nc1nc([O-])ncc1[N+](=O)[O-]	mol4091	Nc1nc(O)ncc1[N+](=O)[O-]
3.29	IUPAC digitized pKa	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
10.66	IUPAC digitized pKa	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.32	Datawarrior	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
10.63	Datawarrior	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.3199999332428	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
10.6300001144409	QSARToolbox	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
3.28999996185303	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
1.6599999666214	QSARToolbox	1	0	Nc1ccnc(S)[nH+]1,[NH3+]c1ccnc(S)n1,Nc1cc[nH+]c(S)n1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	mol4093	Nc1ccnc(S)n1
10.58	AttenGpKa training set	0	-1	[NH3+]c1ccnc([S-])n1,Nc1ccnc(S)n1	Nc1ccnc([S-])n1	mol4093	Nc1ccnc(S)n1
5.3	IUPAC digitized pKa	1	0	COc1nccc(N)[nH+]1,COc1nc(N)cc[nH+]1,COc1nccc([NH3+])n1	COc1nccc(N)n1	mol4094	COc1nccc(N)n1
4.0	IUPAC digitized pKa	1	0	COc1cc([NH3+])ncn1,COc1cc(N)[nH+]cn1,COc1cc(N)nc[nH+]1	COc1cc(N)ncn1	mol4095	COc1cc(N)ncn1
4.02	AttenGpKa training set	1	0	COc1cc([NH3+])ncn1,COc1cc(N)[nH+]cn1,COc1cc(N)nc[nH+]1	COc1cc(N)ncn1	mol4095	COc1cc(N)ncn1
4.11	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.16	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.2	Datawarrior	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.1999998	OCHEM	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.135	OCHEM	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.15000009536743	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.25	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.55999994277954	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
4.1100001335144	QSARToolbox	1	0	Cc1cc[nH+]c(N)n1,Cc1ccnc(N)[nH+]1,Cc1ccnc([NH3+])n1	Cc1ccnc(N)n1	mol1340	Cc1ccnc(N)n1
6.16	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
5.5	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
6.25	Datawarrior	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
6.19	AttenGpKa training set	1	0	Cc1cc([NH3+])ncn1,Cc1cc(N)[nH+]cn1,Cc1cc(N)nc[nH+]1	Cc1cc(N)ncn1	mol4096	Cc1cc(N)ncn1
3.06	IUPAC digitized pKa	1	0	Cc1ncncc1[NH3+],Cc1[nH+]cncc1N,Cc1nc[nH+]cc1N	Cc1ncncc1N	mol4097	Cc1ncncc1N
3.15	Datawarrior	1	0	Cc1ncncc1[NH3+],Cc1[nH+]cncc1N,Cc1nc[nH+]cc1N	Cc1ncncc1N	mol4097	Cc1ncncc1N
3.1500001	OCHEM	1	0	Cc1ncncc1[NH3+],Cc1[nH+]cncc1N,Cc1nc[nH+]cc1N	Cc1ncncc1N	mol4097	Cc1ncncc1N
7.53	IUPAC digitized pKa	1	0	CNc1nc(N)cc[nH+]1,CNc1nccc(N)[nH+]1,C[NH2+]c1nccc(N)n1,CNc1nccc([NH3+])n1	CNc1nccc(N)n1	mol4098	CNc1nccc(N)n1
7.54	AttenGpKa training set	1	0	CNc1nc(N)cc[nH+]1,CNc1nccc(N)[nH+]1,C[NH2+]c1nccc(N)n1,CNc1nccc([NH3+])n1	CNc1nccc(N)n1	mol4098	CNc1nccc(N)n1
6.3	IUPAC digitized pKa	1	0	CNc1cc(N)[nH+]cn1,C[NH2+]c1cc(N)ncn1,CNc1cc([NH3+])ncn1,CNc1cc(N)nc[nH+]1	CNc1cc(N)ncn1	mol4099	CNc1cc(N)ncn1
2.73	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc(N)c1[N+](=O)[O-],CNc1ncnc([NH3+])c1[N+](=O)[O-],CNc1nc[nH+]c(N)c1[N+](=O)[O-],CNc1[nH+]cnc(N)c1[N+](=O)[O-]	CNc1ncnc(N)c1[N+](=O)[O-]	mol4100	CNc1ncnc(N)c1[N+](=O)[O-]
2.75	AttenGpKa training set	1	0	C[NH2+]c1ncnc(N)c1[N+](=O)[O-],CNc1ncnc([NH3+])c1[N+](=O)[O-],CNc1nc[nH+]c(N)c1[N+](=O)[O-],CNc1[nH+]cnc(N)c1[N+](=O)[O-]	CNc1ncnc(N)c1[N+](=O)[O-]	mol4100	CNc1ncnc(N)c1[N+](=O)[O-]
0.35	IUPAC digitized pKa	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.335	OCHEM	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.349999994039536	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.319999992847443	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.3	AttenGpKa training set	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
3.13	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2nccc([NH3+])n2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Nc1ccc(S(=O)(=O)[NH2+]c2nccc(N)n2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc(N)[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2nc(N)cc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1	mol4102	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1
9.44	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccc(N)n2)cc1	mol4102	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1
9.4399996	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccc(N)n2)cc1	mol4102	Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1
14.11	IUPAC digitized pKa	0	-1	NC1=NCCCN1	[NH-]C1=NCCCN1,NC1=NCCC[N-]1	mol4103	NC1=NCCCN1
3.91	IUPAC digitized pKa	1	0	[NH3+]c1ncncc1NC(=O)C(F)(F)F,Nc1nc[nH+]cc1NC(=O)C(F)(F)F,Nc1[nH+]cncc1NC(=O)C(F)(F)F	Nc1ncncc1NC(=O)C(F)(F)F	mol4104	Nc1ncncc1NC(=O)C(F)(F)F
13.01	IUPAC digitized pKa	0	-1	c1ccc(CC2=NCCCN2)cc1	c1ccc([CH-]C2=NCCCN2)cc1,c1ccc(CC2=NCCC[N-]2)cc1	mol4105	c1ccc(CC2=NCCCN2)cc1
6.34	IUPAC digitized pKa	1	0	CN(C)c1cc(N(C)C)[nH+]cn1,CN(C)c1cc([NH+](C)C)ncn1	CN(C)c1cc(N(C)C)ncn1	mol4106	CN(C)c1cc(N(C)C)ncn1
6.36	AttenGpKa training set	1	0	CN(C)c1cc(N(C)C)[nH+]cn1,CN(C)c1cc([NH+](C)C)ncn1	CN(C)c1cc(N(C)C)ncn1	mol4106	CN(C)c1cc(N(C)C)ncn1
6.77	IUPAC digitized pKa	1	0	CNc1c[nH+]cnc1NC,CNc1ncncc1[NH2+]C,CNc1cnc[nH+]c1NC,CNc1cncnc1[NH2+]C	CNc1cncnc1NC	mol4107	CNc1cncnc1NC
6.32	IUPAC digitized pKa	1	0	CNc1cc(NC)[nH+]cn1,CNc1cc([NH2+]C)ncn1	CNc1cc(NC)ncn1	mol4108	CNc1cc(NC)ncn1
6.39	AttenGpKa training set	1	0	CNc1cc(NC)[nH+]cn1,CNc1cc([NH2+]C)ncn1	CNc1cc(NC)ncn1	mol4108	CNc1cc(NC)ncn1
9.91	IUPAC digitized pKa	1	0	Cn1cc(Br)c[nH+]c1=N,Cn1cc(Br)cnc1=[NH2+]	Cn1cc(Br)cnc1=N	mol4109	Cn1cc(Br)cnc1=N
10.41	IUPAC digitized pKa	1	0	Cn1cc(Br)c[nH+]c1=N,Cn1cc(Br)cnc1=[NH2+]	Cn1cc(Br)cnc1=N	mol4109	Cn1cc(Br)cnc1=N
10.12	IUPAC digitized pKa	1	0	Cn1cc(Br)c[nH+]c1=N,Cn1cc(Br)cnc1=[NH2+]	Cn1cc(Br)cnc1=N	mol4109	Cn1cc(Br)cnc1=N
9.97	IUPAC digitized pKa	1	0	Cn1cc(Br)c[nH+]c1=N,Cn1cc(Br)cnc1=[NH2+]	Cn1cc(Br)cnc1=N	mol4109	Cn1cc(Br)cnc1=N
10.65	IUPAC digitized pKa	1	0	CN[C@@H]1N=CC(Br)=C[NH+]1C,CN[C@@H]1[NH+]=CC(Br)=CN1C,C[NH2+][C@@H]1N=CC(Br)=CN1C	CN[C@@H]1N=CC(Br)=CN1C	mol4111	CNC1N=CC(Br)=CN1C
2.09	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(Br)cn1,CNc1ncc(Br)c[nH+]1	CNc1ncc(Br)cn1	mol1342	CNc1ncc(Br)cn1
4.14	IUPAC digitized pKa	1	0	CCCC[NH2+]c1ncccn1,CCCCNc1nccc[nH+]1	CCCCNc1ncccn1	mol1343	CCCCNc1ncccn1
4.09	AttenGpKa training set	1	0	CCCC[NH2+]c1ncccn1,CCCCNc1nccc[nH+]1	CCCCNc1ncccn1	mol1343	CCCCNc1ncccn1
4.67	IUPAC digitized pKa	1	0	CCCCNc1cc[nH+]c(O)n1,CCCCNc1ccnc(O)[nH+]1,CCCC[NH2+]c1ccnc(O)n1	CCCCNc1ccnc(O)n1,CCCC[NH2+]c1ccnc([O-])n1	mol4114	CCCCNc1ccnc(O)n1
4.69	Datawarrior	1	0	CCCCNc1cc[nH+]c(O)n1,CCCCNc1ccnc(O)[nH+]1,CCCC[NH2+]c1ccnc(O)n1	CCCCNc1ccnc(O)n1,CCCC[NH2+]c1ccnc([O-])n1	mol4114	CCCCNc1ccnc(O)n1
4.6900001	OCHEM	1	0	CCCCNc1cc[nH+]c(O)n1,CCCCNc1ccnc(O)[nH+]1,CCCC[NH2+]c1ccnc(O)n1	CCCCNc1ccnc(O)n1,CCCC[NH2+]c1ccnc([O-])n1	mol4114	CCCCNc1ccnc(O)n1
3.2	IUPAC digitized pKa	1	0	CCCCNc1ccnc(S)[nH+]1,CCCC[NH2+]c1ccnc(S)n1,CCCCNc1cc[nH+]c(S)n1	CCCCNc1ccnc(S)n1,CCCC[NH2+]c1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
11.15	IUPAC digitized pKa	0	-1	CCCCNc1ccnc(S)n1,CCCC[NH2+]c1ccnc([S-])n1	CCCCNc1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
11.13	Datawarrior	0	-1	CCCCNc1ccnc(S)n1,CCCC[NH2+]c1ccnc([S-])n1	CCCCNc1ccnc([S-])n1	mol4115	CCCCNc1ccnc(S)n1
10.91	IUPAC digitized pKa	1	0	CCCCn1cccnc1=[NH2+],CCCCn1ccc[nH+]c1=N	CCCCn1cccnc1=N	mol4116	CCCCn1cccnc1=N
-1.13	IUPAC digitized pKa	1	0	O=C([O-])c1[nH+]ccc[nH+]1,O=C(O)c1nccc[nH+]1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	mol1344	O=C(O)c1ncccn1
2.85	IUPAC digitized pKa	0	-1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	O=C([O-])c1ncccn1	mol1344	O=C(O)c1ncccn1
2.8499999	OCHEM	0	-1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	O=C([O-])c1ncccn1	mol1344	O=C(O)c1ncccn1
2.5	OCHEM	0	-1	O=C(O)c1ncccn1,O=C([O-])c1nccc[nH+]1	O=C([O-])c1ncccn1	mol1344	O=C(O)c1ncccn1
2.8	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(O)nc[nH+]1,O=C([O-])c1cc(O)[nH+]cn1,O=C(O)c1cc([O-])nc[nH+]1,O=C(O)c1cc(O)ncn1	O=C([O-])c1cc(O)ncn1,O=C([O-])c1cc([O-])nc[nH+]1,O=C(O)c1cc([O-])ncn1	mol4117	O=C(O)c1cc(O)ncn1
8.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(O)ncn1,O=C([O-])c1cc([O-])nc[nH+]1,O=C(O)c1cc([O-])ncn1	O=C([O-])c1cc([O-])ncn1	mol4117	O=C(O)c1cc(O)ncn1
9.05	IUPAC digitized pKa	1	0	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.6	IUPAC digitized pKa	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.7	IUPAC digitized pKa	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.65	Datawarrior	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
9.0500002	OCHEM	1	0	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.59999990463257	QSARToolbox	2	1	CCN(CC)CC[NH2+]c1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1	mol4119	CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
9.3	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.5	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.35	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
5.42	Datawarrior	2	1	CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
9.3000002	OCHEM	1	0	CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1,CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1	mol4120	CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1
2.8	IUPAC digitized pKa	1	0	CNc1ccnc(Cl)[nH+]1,CNc1cc[nH+]c(Cl)n1,C[NH2+]c1ccnc(Cl)n1	CNc1ccnc(Cl)n1	mol4121	CNc1ccnc(Cl)n1
2.81	AttenGpKa training set	1	0	CNc1ccnc(Cl)[nH+]1,CNc1cc[nH+]c(Cl)n1,C[NH2+]c1ccnc(Cl)n1	CNc1ccnc(Cl)n1	mol4121	CNc1ccnc(Cl)n1
2.59	IUPAC digitized pKa	1	0	CNc1nccc(Cl)[nH+]1,C[NH2+]c1nccc(Cl)n1,CNc1nc(Cl)cc[nH+]1	CNc1nccc(Cl)n1	mol1345	CNc1nccc(Cl)n1
2.63	AttenGpKa training set	1	0	CNc1nccc(Cl)[nH+]1,C[NH2+]c1nccc(Cl)n1,CNc1nc(Cl)cc[nH+]1	CNc1nccc(Cl)n1	mol1345	CNc1nccc(Cl)n1
2.42	IUPAC digitized pKa	1	0	C[NH+](C)c1cc(Cl)ncn1,CN(C)c1cc(Cl)nc[nH+]1,CN(C)c1cc(Cl)[nH+]cn1	CN(C)c1cc(Cl)ncn1	mol4122	CN(C)c1cc(Cl)ncn1
2.24	IUPAC digitized pKa	1	0	C[NH2+]c1cc(Cl)ncn1,CNc1cc(Cl)[nH+]cn1,CNc1cc(Cl)nc[nH+]1	CNc1cc(Cl)ncn1	mol4123	CNc1cc(Cl)ncn1
7.23	IUPAC digitized pKa	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.26	Datawarrior	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.2600002	OCHEM	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
3.9300000667572	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
7.26000022888184	QSARToolbox	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
0.990000009536743	QSARToolbox	2	1	Nc1cc[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc[nH+]1,[NH3+]c1ccnc([NH3+])n1,Nc1cc[nH+]c([NH3+])n1,Nc1nccc([NH3+])[nH+]1,Nc1ccnc([NH3+])[nH+]1	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	mol4124	Nc1ccnc(N)n1
7.36	AttenGpKa training set	1	0	Nc1ccnc(N)[nH+]1,Nc1nccc([NH3+])n1,Nc1cc[nH+]c(N)n1,Nc1ccnc([NH3+])n1	Nc1ccnc(N)n1	mol4124	Nc1ccnc(N)n1
3.93	IUPAC digitized pKa	1	0	Nc1ncc([NH3+])cn1,Nc1cnc(N)[nH+]c1,Nc1cnc([NH3+])nc1	Nc1cnc(N)nc1	mol4125	Nc1cnc(N)nc1
0.99	IUPAC digitized pKa	2	1	[NH3+]c1cnc([NH3+])nc1,Nc1cnc([NH3+])[nH+]c1,Nc1ncc([NH3+])c[nH+]1,Nc1c[nH+]c(N)[nH+]c1	Nc1ncc([NH3+])cn1,Nc1cnc(N)[nH+]c1,Nc1cnc([NH3+])nc1	mol4125	Nc1cnc(N)nc1
3.63	OCHEM	1	0	Nc1ncc([NH3+])cn1,Nc1cnc(N)[nH+]c1,Nc1cnc([NH3+])nc1	Nc1cnc(N)nc1	mol4125	Nc1cnc(N)nc1
6.0	IUPAC digitized pKa	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.04	IUPAC digitized pKa	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
-0.97	IUPAC digitized pKa	2	1	Nc1c[nH+]cnc1[NH3+],Nc1cnc[nH+]c1[NH3+],Nc1c[nH+]c[nH+]c1N,Nc1[nH+]cncc1[NH3+],Nc1nc[nH+]cc1[NH3+],[NH3+]c1cncnc1[NH3+]	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	mol4126	Nc1cncnc1N
9.33	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
9.3299999	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.0300002	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.02	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03000020980835	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03999996185303	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.40000009536743	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
-0.97000002861023	QSARToolbox	2	1	Nc1c[nH+]cnc1[NH3+],Nc1cnc[nH+]c1[NH3+],Nc1c[nH+]c[nH+]c1N,Nc1[nH+]cncc1[NH3+],Nc1nc[nH+]cc1[NH3+],[NH3+]c1cncnc1[NH3+]	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	mol4126	Nc1cncnc1N
5.99	IUPAC digitized pKa	1	0	Nc1cc([NH3+])ncn1,Nc1cc(N)[nH+]cn1	Nc1cc(N)ncn1	mol4127	Nc1cc(N)ncn1
5.98999977111816	QSARToolbox	1	0	Nc1cc([NH3+])ncn1,Nc1cc(N)[nH+]cn1	Nc1cc(N)ncn1	mol4127	Nc1cc(N)ncn1
6.01	AttenGpKa training set	1	0	Nc1cc([NH3+])ncn1,Nc1cc(N)[nH+]cn1	Nc1cc(N)ncn1	mol4127	Nc1cc(N)ncn1
4.2	IUPAC digitized pKa	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.21999979019165	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.19999980926514	QSARToolbox	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
4.22	AttenGpKa training set	1	0	Nc1nc[nH+]c(N)c1Br,Nc1ncnc([NH3+])c1Br	Nc1ncnc(N)c1Br	mol4128	Nc1ncnc(N)c1Br
3.55	IUPAC digitized pKa	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.6	IUPAC digitized pKa	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.575	OCHEM	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.54999995231628	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.59999990463257	QSARToolbox	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
3.57	AttenGpKa training set	1	0	Nc1cc(Cl)nc([NH3+])n1,Nc1cc(Cl)[nH+]c(N)n1,Nc1cc(Cl)nc(N)[nH+]1,Nc1nc([NH3+])cc(Cl)n1	Nc1cc(Cl)nc(N)n1	mol4129	Nc1cc(Cl)nc(N)n1
2.63	IUPAC digitized pKa	1	0	Nc1nc(Cl)ncc1[NH3+],Nc1cnc(Cl)[nH+]c1N,Nc1cnc(Cl)nc1[NH3+],Nc1c[nH+]c(Cl)nc1N	Nc1cnc(Cl)nc1N	mol4130	Nc1cnc(Cl)nc1N
2.63000011444092	QSARToolbox	1	0	Nc1nc(Cl)ncc1[NH3+],Nc1cnc(Cl)[nH+]c1N,Nc1cnc(Cl)nc1[NH3+],Nc1c[nH+]c(Cl)nc1N	Nc1cnc(Cl)nc1N	mol4130	Nc1cnc(Cl)nc1N
1.27	IUPAC digitized pKa	1	0	CCOC(=O)c1nc(Cl)nc([NH3+])c1N,CCOC(=O)c1nc(Cl)[nH+]c(N)c1N,CCOC(=O)c1[nH+]c(Cl)nc(N)c1N,CCOC(=O)c1nc(Cl)nc(N)c1[NH3+]	CCOC(=O)c1nc(Cl)nc(N)c1N	mol4131	CCOC(=O)c1nc(Cl)nc(N)c1N
3.42	IUPAC digitized pKa	1	0	Cn1cnc([NH3+])c(N)c1=O,Cn1cnc(N)c([NH3+])c1=O,Cn1c[nH+]c(N)c(N)c1=O	Cn1cnc(N)c(N)c1=O	mol4133	Cn1cnc(N)c(N)c1=O
3.6	IUPAC digitized pKa	1	0	Nc1nc([O-])c([NH3+])c(O)[nH+]1,Nc1c(O)nc([NH3+])nc1O,[NH3+]c1nc([O-])c([NH3+])c(O)n1,Nc1c([O-])nc([NH3+])[nH+]c1O,Nc1nc(O)c(N)c(O)[nH+]1,Nc1nc(O)c([NH3+])c(O)n1	Nc1nc([O-])c([NH3+])c(O)n1,Nc1c([O-])nc([NH3+])nc1O,Nc1nc([O-])c(N)c(O)[nH+]1,[NH3+]c1nc([O-])c([NH3+])c([O-])n1,Nc1nc(O)c(N)c(O)n1	mol4134	Nc1nc(O)c(N)c(O)n1
8.9	IUPAC digitized pKa	0	-1	Nc1nc([O-])c([NH3+])c(O)n1,Nc1c([O-])nc([NH3+])nc1O,Nc1nc([O-])c(N)c(O)[nH+]1,[NH3+]c1nc([O-])c([NH3+])c([O-])n1,Nc1nc(O)c(N)c(O)n1	Nc1nc([O-])c(N)c(O)n1,Nc1c([O-])nc([NH3+])nc1[O-],Nc1nc([O-])c([NH3+])c([O-])n1	mol4134	Nc1nc(O)c(N)c(O)n1
2.11	IUPAC digitized pKa	1	0	CCOC(=O)c1nc(S)nc(N)c1[NH3+],CCOC(=O)c1nc([S-])nc([NH3+])c1[NH3+],CCOC(=O)c1nc(S)[nH+]c(N)c1N,CCOC(=O)c1nc(S)nc([NH3+])c1N,CCOC(=O)c1[nH+]c(S)nc(N)c1N	CCOC(=O)c1nc([S-])nc(N)c1[NH3+],CCOC(=O)c1nc([S-])nc([NH3+])c1N,CCOC(=O)c1nc(S)nc(N)c1N	mol4137	CCOC(=O)c1nc(S)nc(N)c1N
3.3	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
10.81	IUPAC digitized pKa	0	-1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
4.2	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
10.2	IUPAC digitized pKa	0	-1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.27	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
10.83	IUPAC digitized pKa	0	-1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.29999995231628	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
4.19999980926514	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
1.80999994277954	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
1.20000004768372	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
3.33	AttenGpKa training set	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,[NH3+]c1cc([O-])nc([NH3+])n1,Nc1nc([O-])cc([NH3+])[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1,Nc1cc([O-])nc([NH3+])[nH+]1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	mol4140	Nc1cc(O)nc(N)n1
10.78	AttenGpKa training set	0	-1	Nc1cc([O-])nc(N)[nH+]1,Nc1cc(O)nc(N)n1,Nc1nc([NH3+])cc([O-])n1,Nc1cc([O-])nc([NH3+])n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
4.34	IUPAC digitized pKa	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,[NH3+]c1cnc([O-])nc1[NH3+],Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
11.48	IUPAC digitized pKa	0	-1	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
4.34000015258789	QSARToolbox	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,[NH3+]c1cnc([O-])nc1[NH3+],Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
11.4799995422363	QSARToolbox	0	-1	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
4.37	AttenGpKa training set	1	0	Nc1cnc(O)nc1[NH3+],Nc1c[nH+]c(O)nc1N,[NH3+]c1cnc([O-])nc1[NH3+],Nc1cnc(O)[nH+]c1N,Nc1nc(O)ncc1[NH3+]	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	mol4141	Nc1cnc(O)nc1N
11.45	AttenGpKa training set	0	-1	Nc1nc([O-])ncc1[NH3+],Nc1cnc([O-])nc1[NH3+],Nc1cnc(O)nc1N	Nc1cnc([O-])nc1N	mol4141	Nc1cnc(O)nc1N
1.28	IUPAC digitized pKa	2	1	Nc1[nH+]cnc(O)c1[NH3+],Nc1c(O)nc[nH+]c1[NH3+],Nc1c([NH3+])nc[nH+]c1O,[NH3+]c1ncnc(O)c1[NH3+],Nc1[nH+]c[nH+]c(O)c1N,[NH3+]c1[nH+]cnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1[NH3+]	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	mol4142	Nc1ncnc(O)c1N
3.54	IUPAC digitized pKa	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.89	IUPAC digitized pKa	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
9.86	Datawarrior	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
3.57	Datawarrior	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
1.34	Datawarrior	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
3.5699999	OCHEM	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.8599997	OCHEM	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
1.27999997138977	QSARToolbox	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
3.53999996185303	QSARToolbox	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.89000034332275	QSARToolbox	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
3.585	AttenGpKa training set	1	0	Nc1[nH+]cnc([O-])c1[NH3+],Nc1[nH+]cnc(O)c1N,Nc1c([NH3+])ncnc1O,Nc1c([O-])nc[nH+]c1[NH3+],Nc1ncnc(O)c1[NH3+],[NH3+]c1ncnc([O-])c1[NH3+],Nc1nc[nH+]c(O)c1N	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	mol4142	Nc1ncnc(O)c1N
9.88	AttenGpKa training set	0	-1	Nc1ncnc(O)c1N,Nc1[nH+]cnc([O-])c1N,Nc1c([NH3+])ncnc1[O-],Nc1ncnc([O-])c1[NH3+]	Nc1ncnc([O-])c1N	mol4142	Nc1ncnc(O)c1N
6.47	IUPAC digitized pKa	1	0	[NH3+]c1cc([NH3+])nc([O-])n1,Nc1cc([NH3+])nc(O)n1,Nc1cc(N)[nH+]c(O)n1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
11.98	IUPAC digitized pKa	0	-1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	Nc1cc(N)nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
6.56	IUPAC digitized pKa	1	0	[NH3+]c1cc([NH3+])nc([O-])n1,Nc1cc([NH3+])nc(O)n1,Nc1cc(N)[nH+]c(O)n1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
6.46999979019165	QSARToolbox	1	0	[NH3+]c1cc([NH3+])nc([O-])n1,Nc1cc([NH3+])nc(O)n1,Nc1cc(N)[nH+]c(O)n1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
11.9799995422363	QSARToolbox	0	-1	Nc1cc(N)nc(O)n1,Nc1cc([NH3+])nc([O-])n1	Nc1cc(N)nc([O-])n1	mol4143	Nc1cc(N)nc(O)n1
3.58	IUPAC digitized pKa	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.1	IUPAC digitized pKa	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
3.64	IUPAC digitized pKa	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.28	IUPAC digitized pKa	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
3.57999992370605	QSARToolbox	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.1000003814697	QSARToolbox	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
3.61	AttenGpKa training set	1	0	Cc1c(O)nc(N)[nH+]c1N,Cc1c([NH3+])nc(N)nc1O,Cc1c([O-])nc([NH3+])[nH+]c1N,Cc1c([O-])nc(N)[nH+]c1[NH3+],Cc1c([NH3+])nc([NH3+])nc1[O-],Cc1c(N)nc(N)[nH+]c1O,Cc1c(N)nc([NH3+])nc1O	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	mol4144	Cc1c(N)nc(N)nc1O
11.07	AttenGpKa training set	0	-1	Cc1c([NH3+])nc(N)nc1[O-],Cc1c([O-])nc(N)[nH+]c1N,Cc1c(N)nc([NH3+])nc1[O-],Cc1c(N)nc(N)nc1O	Cc1c(N)nc(N)nc1[O-]	mol4144	Cc1c(N)nc(N)nc1O
5.42	IUPAC digitized pKa	1	0	C[NH2+]c1nc([O-])c(N)c(N)[nH+]1,C[NH2+]c1nc([NH3+])c(N)c([O-])n1,C[NH2+]c1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c([NH3+])c([O-])n1,CNc1nc([O-])c([NH3+])c(N)[nH+]1,CNc1nc([NH3+])c(N)c(O)n1,CNc1nc(N)c(N)c(O)[nH+]1,CNc1nc([NH3+])c([NH3+])c([O-])n1,CNc1nc([O-])c(N)c([NH3+])[nH+]1,CNc1nc(N)c([NH3+])c(O)n1,CNc1nc(O)c(N)c(N)[nH+]1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	mol4145	CNc1nc(N)c(N)c(O)n1
10.66	IUPAC digitized pKa	0	-1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	CNc1nc(N)c(N)c([O-])n1	mol4145	CNc1nc(N)c(N)c(O)n1
5.44	AttenGpKa training set	1	0	C[NH2+]c1nc([O-])c(N)c(N)[nH+]1,C[NH2+]c1nc([NH3+])c(N)c([O-])n1,C[NH2+]c1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c([NH3+])c([O-])n1,CNc1nc([O-])c([NH3+])c(N)[nH+]1,CNc1nc([NH3+])c(N)c(O)n1,CNc1nc(N)c(N)c(O)[nH+]1,CNc1nc([NH3+])c([NH3+])c([O-])n1,CNc1nc([O-])c(N)c([NH3+])[nH+]1,CNc1nc(N)c([NH3+])c(O)n1,CNc1nc(O)c(N)c(N)[nH+]1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	mol4145	CNc1nc(N)c(N)c(O)n1
10.63	AttenGpKa training set	0	-1	CNc1nc(N)c([NH3+])c([O-])n1,CNc1nc(N)c(N)c(O)n1,C[NH2+]c1nc(N)c(N)c([O-])n1,CNc1nc([NH3+])c(N)c([O-])n1,CNc1nc([O-])c(N)c(N)[nH+]1	CNc1nc(N)c(N)c([O-])n1	mol4145	CNc1nc(N)c(N)c(O)n1
2.93	IUPAC digitized pKa	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
10.42	IUPAC digitized pKa	0	-1	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
10.39	Datawarrior	0	-1	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	Nc1cnc([S-])nc1N	mol4146	Nc1cnc(S)nc1N
2.96	Datawarrior	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
2.9300000667572	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
1.41999995708466	QSARToolbox	1	0	Nc1cnc(S)[nH+]c1N,[NH3+]c1cnc([S-])nc1[NH3+],Nc1nc(S)ncc1[NH3+],Nc1cnc(S)nc1[NH3+],Nc1c[nH+]c(S)nc1N	Nc1cnc(S)nc1N,Nc1nc([S-])ncc1[NH3+],Nc1cnc([S-])nc1[NH3+]	mol4146	Nc1cnc(S)nc1N
7.7	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.6	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.63	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.65	Datawarrior	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.6500001	OCHEM	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.615	OCHEM	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.59999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.69999980926514	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.63000011444092	QSARToolbox	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
7.665	AttenGpKa training set	1	0	Cc1cc([NH3+])nc(N)n1,Cc1cc(N)nc([NH3+])n1,Cc1cc(N)[nH+]c(N)n1,Cc1cc(N)nc(N)[nH+]1	Cc1cc(N)nc(N)n1	mol4147	Cc1cc(N)nc(N)n1
5.9	IUPAC digitized pKa	1	0	CNc1ncnc([NH3+])c1N,CNc1[nH+]cnc(N)c1N,C[NH2+]c1ncnc(N)c1N,CNc1ncnc(N)c1[NH3+],CNc1nc[nH+]c(N)c1N	CNc1ncnc(N)c1N	mol4148	CNc1ncnc(N)c1N
5.93	AttenGpKa training set	1	0	CNc1ncnc([NH3+])c1N,CNc1[nH+]cnc(N)c1N,C[NH2+]c1ncnc(N)c1N,CNc1ncnc(N)c1[NH3+],CNc1nc[nH+]c(N)c1N	CNc1ncnc(N)c1N	mol4148	CNc1ncnc(N)c1N
5.44	IUPAC digitized pKa	1	0	CSc1cc(N)nc([NH3+])n1,CSc1cc(N)nc(N)[nH+]1,CSc1cc(N)[nH+]c(N)n1,CSc1cc([NH3+])nc(N)n1	CSc1cc(N)nc(N)n1	mol4149	CSc1cc(N)nc(N)n1
5.46	AttenGpKa training set	1	0	CSc1cc(N)nc([NH3+])n1,CSc1cc(N)nc(N)[nH+]1,CSc1cc(N)[nH+]c(N)n1,CSc1cc([NH3+])nc(N)n1	CSc1cc(N)nc(N)n1	mol4149	CSc1cc(N)nc(N)n1
5.03	IUPAC digitized pKa	1	0	CSc1ncc(N)c(N)[nH+]1,CSc1ncc(N)c([NH3+])n1,CSc1nc(N)c(N)c[nH+]1,CSc1ncc([NH3+])c(N)n1	CSc1ncc(N)c(N)n1	mol4150	CSc1ncc(N)c(N)n1
5.05	AttenGpKa training set	1	0	CSc1ncc(N)c(N)[nH+]1,CSc1ncc(N)c([NH3+])n1,CSc1nc(N)c(N)c[nH+]1,CSc1ncc([NH3+])c(N)n1	CSc1ncc(N)c(N)n1	mol4150	CSc1ncc(N)c(N)n1
1.5	IUPAC digitized pKa	1	0	CCOC(OCC)c1cc(O)nc[nH+]1,CCOC(OCC)c1cc(O)[nH+]cn1	CCOC(OCC)c1cc(O)ncn1,CCOC(OCC)c1cc([O-])nc[nH+]1	mol4151	CCOC(OCC)c1cc(O)ncn1
7.8	IUPAC digitized pKa	0	-1	CCOC(OCC)c1cc(O)ncn1,CCOC(OCC)c1cc([O-])nc[nH+]1	CCOC(OCC)c1cc([O-])ncn1	mol4151	CCOC(OCC)c1cc(O)ncn1
2.0	IUPAC digitized pKa	1	0	Cc1ccn(C)c(=O)[nH+]1	Cc1ccn(C)c(=O)n1	mol4153	Cc1ccn(C)c(=O)n1
9.71	IUPAC digitized pKa	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.75	IUPAC digitized pKa	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.72	IUPAC digitized pKa	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.77	IUPAC digitized pKa	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.43	IUPAC digitized pKa	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.73	Datawarrior	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.7299995	OCHEM	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
9.71000003814697	QSARToolbox	0	-1	Cn1ccc(O)nc1=O	Cn1ccc([O-])nc1=O	mol1346	Cn1ccc(O)nc1=O
10.71	IUPAC digitized pKa	1	0	Cn1cccnc1=[NH2+],Cn1ccc[nH+]c1=N	Cn1cccnc1=N	mol4155	Cn1cccnc1=N
10.75	Datawarrior	1	0	Cn1cccnc1=[NH2+],Cn1ccc[nH+]c1=N	Cn1cccnc1=N	mol4155	Cn1cccnc1=N
12.18	IUPAC digitized pKa	1	0	Cn1ccc(=N)[nH+]c1,Cn1ccc(=[NH2+])nc1	Cn1ccc(=N)nc1	mol4156	Cn1ccc(=N)nc1
14.0	IUPAC digitized pKa	1	0	CNc1nc(=[NH2+])ccn1C,C[NH2+]c1nc(=N)ccn1C,CNc1[nH+]c(=N)ccn1C	CNc1nc(=N)ccn1C	mol4157	CNc1nc(=N)ccn1C
12.43	IUPAC digitized pKa	1	0	CSc1nc(=[NH2+])ccn1C,CSc1[nH+]c(=N)ccn1C	CSc1nc(=N)ccn1C	mol4158	CSc1nc(=N)ccn1C
11.52	IUPAC digitized pKa	1	0	Cc1cc(C)n(C)c(=[NH2+])n1,Cc1cc(C)n(C)c(=N)[nH+]1	Cc1cc(C)n(C)c(=N)n1	mol4159	Cc1cc(C)n(C)c(=N)n1
2.45	IUPAC digitized pKa	1	0	Cn1ccc[nH+]c1=O	Cn1cccnc1=O	mol4163	Cn1cccnc1=O
2.5	Datawarrior	1	0	Cn1ccc[nH+]c1=O	Cn1cccnc1=O	mol4163	Cn1cccnc1=O
2.02	IUPAC digitized pKa	1	0	Cn1ccc(=O)[nH+]c1	Cn1ccc(=O)nc1	mol4164	Cn1ccc(=O)nc1
1.8	IUPAC digitized pKa	1	0	Cn1ccc(=O)[nH+]c1	Cn1ccc(=O)nc1	mol4164	Cn1ccc(=O)nc1
1.79	IUPAC digitized pKa	1	0	Cn1c[nH+]ccc1=O	Cn1cnccc1=O	mol4165	Cn1cnccc1=O
1.84	Datawarrior	1	0	Cn1c[nH+]ccc1=O	Cn1cnccc1=O	mol4165	Cn1cnccc1=O
3.9	IUPAC digitized pKa	1	0	Cc1cc(C)n(C)c(=O)[nH+]1	Cc1cc(C)n(C)c(=O)n1	mol4169	Cc1cc(C)n(C)c(=O)n1
4.0	Datawarrior	1	0	Cc1cc(C)n(C)c(=O)[nH+]1	Cc1cc(C)n(C)c(=O)n1	mol4169	Cc1cc(C)n(C)c(=O)n1
3.06	IUPAC digitized pKa	1	0	Cc1cc(C)n(C)c(=S)[nH+]1	Cc1cc(C)n(C)c(=S)n1	mol4170	Cc1cc(C)n(C)c(=S)n1
3.15	Datawarrior	1	0	Cc1cc(C)n(C)c(=S)[nH+]1	Cc1cc(C)n(C)c(=S)n1	mol4170	Cc1cc(C)n(C)c(=S)n1
3.1500001	OCHEM	1	0	Cc1cc(C)n(C)c(=S)[nH+]1	Cc1cc(C)n(C)c(=S)n1	mol4170	Cc1cc(C)n(C)c(=S)n1
9.45	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.5	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.38	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
12.0	IUPAC digitized pKa	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.43	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.51	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.35999965667725	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.44999980926514	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.38000011444092	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.3000001907349	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.15999984741211	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.17000007629395	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.46000003814697	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.4899997711182	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.28999996185303	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.26000022888184	QSARToolbox	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
13.1400003433228	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.6000003814697	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
-3.38000011444092	QSARToolbox	1	0	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	mol4171	Oc1ccnc(O)n1
13.2	AttenGpKa training set	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
9.42	AttenGpKa training set	0	-1	Oc1ccnc(O)n1,[O-]c1cc[nH+]c(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
-7.3	AttenGpKa training set	2	1	Oc1cc[nH+]c(O)[nH+]1	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	mol4171	Oc1ccnc(O)n1
1.99	IUPAC digitized pKa	1	0	Oc1c[nH+]cnc1O,Oc1cnc[nH+]c1O,[O-]c1c[nH+]c[nH+]c1O	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	mol4172	Oc1cncnc1O
7.52	IUPAC digitized pKa	0	-1	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	mol4172	Oc1cncnc1O
11.69	IUPAC digitized pKa	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
11.61	Datawarrior	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
7.48	Datawarrior	0	-1	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	mol4172	Oc1cncnc1O
1.99000000953674	QSARToolbox	1	0	Oc1c[nH+]cnc1O,Oc1cnc[nH+]c1O,[O-]c1c[nH+]c[nH+]c1O	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	mol4172	Oc1cncnc1O
7.51999998092651	QSARToolbox	0	-1	[O-]c1c[nH+]cnc1O,Oc1cncnc1O,[O-]c1nc[nH+]cc1O,[O-]c1cnc[nH+]c1O	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	mol4172	Oc1cncnc1O
11.6899995803833	QSARToolbox	-1	-2	[O-]c1ncncc1O,[O-]c1c[nH+]cnc1[O-],[O-]c1cncnc1O	[O-]c1cncnc1[O-]	mol4172	Oc1cncnc1O
9.8	IUPAC digitized pKa	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.68	IUPAC digitized pKa	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
1.2	Datawarrior	1	0	Cc1cc(O)nc(O)[nH+]1,Cc1cc(O)[nH+]c(O)n1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	mol4173	Cc1cc(O)nc(O)n1
9.29	Datawarrior	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
8.34000015258789	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.5	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.64000034332275	QSARToolbox	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
9.73	AttenGpKa training set	0	-1	Cc1cc([O-])nc(O)[nH+]1,Cc1cc(O)nc(O)n1	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
14.07	AttenGpKa training set	-1	-2	Cc1cc([O-])nc(O)n1,Cc1cc(O)nc([O-])n1	Cc1cc([O-])nc([O-])n1	mol4173	Cc1cc(O)nc(O)n1
3.93	IUPAC digitized pKa	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
4.15	IUPAC digitized pKa	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
3.87	IUPAC digitized pKa	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
3.96	Datawarrior	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
3.96000003814697	QSARToolbox	1	0	CN(C)c1nccc[nH+]1,C[NH+](C)c1ncccn1	CN(C)c1ncccn1	mol4175	CN(C)c1ncccn1
6.32	IUPAC digitized pKa	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
6.37	IUPAC digitized pKa	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
6.35	Datawarrior	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
6.3499999	OCHEM	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
6.34999990463257	QSARToolbox	1	0	CN(C)c1cc[nH+]cn1,C[NH+](C)c1ccncn1,CN(C)c1ccnc[nH+]1	CN(C)c1ccncn1	mol4176	CN(C)c1ccncn1
13.69	IUPAC digitized pKa	1	0	CN(C)c1ccn(C)c(=N)[nH+]1,CN(C)c1ccn(C)c(=[NH2+])n1,Cn1ccc([NH+](C)C)nc1=N	CN(C)c1ccn(C)c(=N)n1	mol4177	CN(C)c1ccn(C)c(=N)n1
1.45	IUPAC digitized pKa	1	0	C[NH+](C)c1nc([O-])cc(O)[nH+]1,CN(C)c1nc(O)cc(O)[nH+]1,C[NH+](C)c1nc(O)cc(O)n1	CN(C)c1nc(O)cc(O)n1,C[NH+](C)c1nc([O-])cc(O)n1,CN(C)c1nc([O-])cc(O)[nH+]1	mol4179	CN(C)c1nc(O)cc(O)n1
9.66	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.94	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.84	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.08	IUPAC digitized pKa	2	1	COc1ccc(CN(CCN(C)C)c2[nH+]ccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.84000015258789	QSARToolbox	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.07999992370605	QSARToolbox	2	1	COc1ccc(CN(CCN(C)C)c2[nH+]ccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
2.16	AttenGpKa training set	2	1	COc1ccc(CN(CCN(C)C)c2[nH+]ccc[nH+]2)cc1,COc1ccc(CN(CC[NH+](C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CCN(C)C)c2nccc[nH+]2)cc1,COc1ccc(C[NH+](CC[NH+](C)C)c2ncccn2)cc1	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
8.96	AttenGpKa training set	1	0	COc1ccc(C[NH+](CCN(C)C)c2ncccn2)cc1,COc1ccc(CN(CC[NH+](C)C)c2ncccn2)cc1,COc1ccc(CN(CCN(C)C)c2nccc[nH+]2)cc1	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1	mol4180	COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
4.21	IUPAC digitized pKa	1	0	C[NH+](C)c1ccnc(O)n1,CN(C)c1ccnc(O)[nH+]1,CN(C)c1cc[nH+]c(O)n1	C[NH+](C)c1ccnc([O-])n1,CN(C)c1ccnc(O)n1	mol4181	CN(C)c1ccnc(O)n1
4.15	IUPAC digitized pKa	1	0	C[NH+](C)c1ccnc(O)n1,CN(C)c1ccnc(O)[nH+]1,CN(C)c1cc[nH+]c(O)n1	C[NH+](C)c1ccnc([O-])n1,CN(C)c1ccnc(O)n1	mol4181	CN(C)c1ccnc(O)n1
12.8	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccnc([O-])n1,CN(C)c1ccnc(O)n1	CN(C)c1ccnc([O-])n1	mol4181	CN(C)c1ccnc(O)n1
1.22	IUPAC digitized pKa	1	0	C[NH+](C)c1cc([O-])nc[nH+]1,C[NH+](C)c1cc(O)ncn1,CN(C)c1cc(O)[nH+]cn1,CN(C)c1cc(O)nc[nH+]1	CN(C)c1cc([O-])nc[nH+]1,CN(C)c1cc(O)ncn1,C[NH+](C)c1cc([O-])ncn1	mol1348	CN(C)c1cc(O)ncn1
10.49	IUPAC digitized pKa	0	-1	CN(C)c1cc([O-])nc[nH+]1,CN(C)c1cc(O)ncn1,C[NH+](C)c1cc([O-])ncn1	CN(C)c1cc([O-])ncn1	mol1348	CN(C)c1cc(O)ncn1
10.42	AttenGpKa training set	0	-1	CN(C)c1cc([O-])nc[nH+]1,CN(C)c1cc(O)ncn1,C[NH+](C)c1cc([O-])ncn1	CN(C)c1cc([O-])ncn1	mol1348	CN(C)c1cc(O)ncn1
6.13	IUPAC digitized pKa	1	0	COc1nccc([NH+](C)C)n1,COc1nccc(N(C)C)[nH+]1,COc1nc(N(C)C)cc[nH+]1	COc1nccc(N(C)C)n1	mol4182	COc1nccc(N(C)C)n1
6.17	IUPAC digitized pKa	1	0	COc1nccc([NH+](C)C)n1,COc1nccc(N(C)C)[nH+]1,COc1nc(N(C)C)cc[nH+]1	COc1nccc(N(C)C)n1	mol4182	COc1nccc(N(C)C)n1
4.27	IUPAC digitized pKa	1	0	COc1cc(N(C)C)[nH+]cn1,COc1cc([NH+](C)C)ncn1,COc1cc(N(C)C)nc[nH+]1	COc1cc(N(C)C)ncn1	mol4183	COc1cc(N(C)C)ncn1
4.29	AttenGpKa training set	1	0	COc1cc(N(C)C)[nH+]cn1,COc1cc([NH+](C)C)ncn1,COc1cc(N(C)C)nc[nH+]1	COc1cc(N(C)C)ncn1	mol4183	COc1cc(N(C)C)ncn1
8.1	IUPAC digitized pKa	1	0	CNc1nc(N(C)C)cc[nH+]1,CNc1nccc(N(C)C)[nH+]1,C[NH2+]c1nccc(N(C)C)n1,CNc1nccc([NH+](C)C)n1	CNc1nccc(N(C)C)n1	mol4184	CNc1nccc(N(C)C)n1
8.11	AttenGpKa training set	1	0	CNc1nc(N(C)C)cc[nH+]1,CNc1nccc(N(C)C)[nH+]1,C[NH2+]c1nccc(N(C)C)n1,CNc1nccc([NH+](C)C)n1	CNc1nccc(N(C)C)n1	mol4184	CNc1nccc(N(C)C)n1
6.37	IUPAC digitized pKa	1	0	CNc1cc(N(C)C)[nH+]cn1,CNc1cc(N(C)C)nc[nH+]1,C[NH2+]c1cc(N(C)C)ncn1,CNc1cc([NH+](C)C)ncn1	CNc1cc(N(C)C)ncn1	mol4185	CNc1cc(N(C)C)ncn1
6.39	AttenGpKa training set	1	0	CNc1cc(N(C)C)[nH+]cn1,CNc1cc(N(C)C)nc[nH+]1,C[NH2+]c1cc(N(C)C)ncn1,CNc1cc([NH+](C)C)ncn1	CNc1cc(N(C)C)ncn1	mol4185	CNc1cc(N(C)C)ncn1
5.23	IUPAC digitized pKa	1	0	CNc1nc(C)cc(C)[nH+]1,C[NH2+]c1nc(C)cc(C)n1	CNc1nc(C)cc(C)n1	mol1350	CNc1nc(C)cc(C)n1
5.25	AttenGpKa training set	1	0	CNc1nc(C)cc(C)[nH+]1,C[NH2+]c1nc(C)cc(C)n1	CNc1nc(C)cc(C)n1	mol1350	CNc1nc(C)cc(C)n1
7.37	IUPAC digitized pKa	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
2.36	IUPAC digitized pKa	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.51	IUPAC digitized pKa	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.44	Datawarrior	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
2.35	Datawarrior	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
-0.89	Datawarrior	3	2	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.4400001	OCHEM	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
2.3499999	OCHEM	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.7	Baltruschat ChEMBL	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.36999988555908	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.40000009536743	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.65999984741211	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
11.6400003433228	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.51000022888184	QSARToolbox	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
2.37	AttenGpKa training set	2	1	Cc1cc(C)[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.64	AttenGpKa training set	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4186	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
3.89	IUPAC digitized pKa	1	0	CC[NH2+]c1ncccn1,CCNc1nccc[nH+]1	CCNc1ncccn1	mol1352	CCNc1ncccn1
4.03	AttenGpKa training set	1	0	CC[NH2+]c1ncccn1,CCNc1nccc[nH+]1	CCNc1ncccn1	mol1352	CCNc1ncccn1
4.56	IUPAC digitized pKa	1	0	CCNc1ccnc(O)[nH+]1,CCNc1cc[nH+]c(O)n1,CC[NH2+]c1ccnc(O)n1	CCNc1ccnc(O)n1,CC[NH2+]c1ccnc([O-])n1	mol4187	CCNc1ccnc(O)n1
4.58	Datawarrior	1	0	CCNc1ccnc(O)[nH+]1,CCNc1cc[nH+]c(O)n1,CC[NH2+]c1ccnc(O)n1	CCNc1ccnc(O)n1,CC[NH2+]c1ccnc([O-])n1	mol4187	CCNc1ccnc(O)n1
4.5799999	OCHEM	1	0	CCNc1ccnc(O)[nH+]1,CCNc1cc[nH+]c(O)n1,CC[NH2+]c1ccnc(O)n1	CCNc1ccnc(O)n1,CC[NH2+]c1ccnc([O-])n1	mol4187	CCNc1ccnc(O)n1
3.08	IUPAC digitized pKa	1	0	CCNc1ccnc(S)[nH+]1,CC[NH2+]c1ccnc(S)n1,CCNc1cc[nH+]c(S)n1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
11.15	IUPAC digitized pKa	0	-1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	CCNc1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
11.13	Datawarrior	0	-1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	CCNc1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
3.1	Datawarrior	1	0	CCNc1ccnc(S)[nH+]1,CC[NH2+]c1ccnc(S)n1,CCNc1cc[nH+]c(S)n1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
3.0999999	OCHEM	1	0	CCNc1ccnc(S)[nH+]1,CC[NH2+]c1ccnc(S)n1,CCNc1cc[nH+]c(S)n1	CCNc1ccnc(S)n1,CC[NH2+]c1ccnc([S-])n1	mol4188	CCNc1ccnc(S)n1
10.92	IUPAC digitized pKa	1	0	CCn1ccc[nH+]c1=N,CCn1cccnc1=[NH2+]	CCn1cccnc1=N	mol4189	CCn1cccnc1=N
11.45	IUPAC digitized pKa	1	0	CCc1c[nH+]c(=N)n(C)c1,CCc1cnc(=[NH2+])n(C)c1	CCc1cnc(=N)n(C)c1	mol4190	CCc1cnc(=N)n(C)c1
4.29	IUPAC digitized pKa	1	0	CCc1cnc([NH2+]C)nc1,CCc1cnc(NC)[nH+]c1	CCc1cnc(NC)nc1	mol2146	CCc1cnc(NC)nc1
4.31	AttenGpKa training set	1	0	CCc1cnc([NH2+]C)nc1,CCc1cnc(NC)[nH+]c1	CCc1cnc(NC)nc1	mol2146	CCc1cnc(NC)nc1
4.07	IUPAC digitized pKa	1	0	CCCCCCC[NH2+]c1ncccn1,CCCCCCCNc1nccc[nH+]1	CCCCCCCNc1ncccn1	mol4193	CCCCCCCNc1ncccn1
4.09	AttenGpKa training set	1	0	CCCCCCC[NH2+]c1ncccn1,CCCCCCCNc1nccc[nH+]1	CCCCCCCNc1ncccn1	mol4193	CCCCCCCNc1ncccn1
10.84	IUPAC digitized pKa	1	0	CCCCCCCn1ccc[nH+]c1=N,CCCCCCCn1cccnc1=[NH2+]	CCCCCCCn1cccnc1=N	mol4194	CCCCCCCn1cccnc1=N
5.5	IUPAC digitized pKa	1	0	Cc1cc(=O)n(C)c([NH2+]N)n1,Cc1cc(=O)n(C)c(N[NH3+])n1,Cc1cc(=O)n(C)c(NN)[nH+]1	Cc1cc(=O)n(C)c(NN)n1	mol4195	Cc1cc(=O)n(C)c(NN)n1
3.8	IUPAC digitized pKa	1	0	Cc1cc([O-])nc(N[NH3+])[nH+]1,Cc1cc([O-])nc([NH2+][NH3+])n1,Cc1cc(O)nc(N[NH3+])n1,Cc1cc(O)nc([NH2+]N)n1,Cc1cc(O)nc(NN)[nH+]1,Cc1cc(O)[nH+]c(NN)n1,Cc1cc([O-])nc([NH2+]N)[nH+]1	Cc1cc(O)nc(NN)n1,Cc1cc([O-])nc(NN)[nH+]1,Cc1cc([O-])nc([NH2+]N)n1,Cc1cc([O-])nc(N[NH3+])n1	mol4196	Cc1cc(O)nc(NN)n1
6.2	IUPAC digitized pKa	1	0	COc1cc(C)nc(N[NH3+])n1,COc1cc(C)[nH+]c(NN)n1,COc1cc(C)nc([NH2+]N)n1,COc1cc(C)nc(NN)[nH+]1	COc1cc(C)nc(NN)n1	mol4197	COc1cc(C)nc(NN)n1
6.1999998	OCHEM	1	0	COc1cc(C)nc(N[NH3+])n1,COc1cc(C)[nH+]c(NN)n1,COc1cc(C)nc([NH2+]N)n1,COc1cc(C)nc(NN)[nH+]1	COc1cc(C)nc(NN)n1	mol4197	COc1cc(C)nc(NN)n1
2.15	IUPAC digitized pKa	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.2	IUPAC digitized pKa	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
9.17	Datawarrior	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
2.24	Datawarrior	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.1700001	OCHEM	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
9.17000007629395	QSARToolbox	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
2.24000000953674	QSARToolbox	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
2.15000009536743	QSARToolbox	1	0	Oc1nccc[nH+]1	Oc1ncccn1	mol4198	Oc1ncccn1
9.19999980926514	QSARToolbox	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
9.19	AttenGpKa training set	0	-1	Oc1ncccn1	[O-]c1ncccn1	mol4198	Oc1ncccn1
1.66	IUPAC digitized pKa	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.63	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.77	Datawarrior	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.59	Datawarrior	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.5900002	OCHEM	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.59000015258789	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.85000002384186	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
1.69000005722046	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.60000038146973	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.6599999666214	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
8.63000011444092	QSARToolbox	0	-1	[O-]c1cc[nH+]cn1,Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.85	AttenGpKa training set	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	[O-]c1cc[nH+]cn1,Oc1ccncn1	mol2244	Oc1ccncn1
1.85	IUPAC digitized pKa	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.8	IUPAC digitized pKa	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
6.78	Datawarrior	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.87	Datawarrior	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.7800002	OCHEM	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.55	OCHEM	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.78000020980835	QSARToolbox	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.87000000476837	QSARToolbox	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
1.85000002384186	QSARToolbox	1	0	[O-]c1c[nH+]c[nH+]c1,Oc1cnc[nH+]c1	[O-]c1cnc[nH+]c1,Oc1cncnc1	mol1353	Oc1cncnc1
6.80000019073486	QSARToolbox	0	-1	[O-]c1cnc[nH+]c1,Oc1cncnc1	[O-]c1cncnc1	mol1353	Oc1cncnc1
1.75	IUPAC digitized pKa	1	0	COc1cnc[nH+]c1O,COc1c[nH+]cnc1O	COc1cncnc1O,COc1c[nH+]cnc1[O-]	mol1354	COc1cncnc1O
8.64	IUPAC digitized pKa	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
8.6	Datawarrior	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
8.6000004	OCHEM	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
8.64000034332275	QSARToolbox	0	-1	COc1cncnc1O,COc1c[nH+]cnc1[O-]	COc1cncnc1[O-]	mol1354	COc1cncnc1O
8.5	IUPAC digitized pKa	0	-1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	COc1nc(C)cc([O-])n1	mol1355	COc1nc(C)cc(O)n1
1.6	Datawarrior	1	0	COc1nc(O)cc(C)[nH+]1,COc1nc(C)cc(O)[nH+]1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	mol1355	COc1nc(C)cc(O)n1
8.4	Datawarrior	0	-1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	COc1nc(C)cc([O-])n1	mol1355	COc1nc(C)cc(O)n1
8.3999996	OCHEM	0	-1	COc1nc([O-])cc(C)[nH+]1,COc1nc(C)cc(O)n1	COc1nc(C)cc([O-])n1	mol1355	COc1nc(C)cc(O)n1
3.06	IUPAC digitized pKa	1	0	Cc1ccnc(O)[nH+]1,Cc1cc[nH+]c(O)n1	Cc1ccnc(O)n1	mol2147	Cc1ccnc(O)n1
9.9	IUPAC digitized pKa	0	-1	Cc1ccnc(O)n1	Cc1ccnc([O-])n1	mol2147	Cc1ccnc(O)n1
3.15	Datawarrior	1	0	Cc1ccnc(O)[nH+]1,Cc1cc[nH+]c(O)n1	Cc1ccnc(O)n1	mol2147	Cc1ccnc(O)n1
9.8	Datawarrior	0	-1	Cc1ccnc(O)n1	Cc1ccnc([O-])n1	mol2147	Cc1ccnc(O)n1
9.8000002	OCHEM	0	-1	Cc1ccnc(O)n1	Cc1ccnc([O-])n1	mol2147	Cc1ccnc(O)n1
2.06	IUPAC digitized pKa	1	0	Cc1cc(O)[nH+]cn1,Cc1cc(O)nc[nH+]1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	mol1356	Cc1cc(O)ncn1
9.1	IUPAC digitized pKa	0	-1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	Cc1cc([O-])ncn1	mol1356	Cc1cc(O)ncn1
2.15	Datawarrior	1	0	Cc1cc(O)[nH+]cn1,Cc1cc(O)nc[nH+]1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	mol1356	Cc1cc(O)ncn1
9.0	Datawarrior	0	-1	Cc1cc([O-])nc[nH+]1,Cc1cc(O)ncn1	Cc1cc([O-])ncn1	mol1356	Cc1cc(O)ncn1
4.53	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
4.4	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
12.7	IUPAC digitized pKa	0	-1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	CNc1ccnc([O-])n1	mol4199	CNc1ccnc(O)n1
4.55	Datawarrior	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
4.5500002	OCHEM	1	0	C[NH2+]c1ccnc(O)n1,CNc1cc[nH+]c(O)n1,CNc1ccnc(O)[nH+]1	C[NH2+]c1ccnc([O-])n1,CNc1ccnc(O)n1	mol4199	CNc1ccnc(O)n1
3.9	IUPAC digitized pKa	1	0	C[NH2+]c1nccc(O)n1,CNc1nc(O)cc[nH+]1,C[NH2+]c1nc([O-])cc[nH+]1,CNc1nccc(O)[nH+]1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	mol2457	CNc1nccc(O)n1
9.84	IUPAC digitized pKa	0	-1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	CNc1nccc([O-])n1	mol2457	CNc1nccc(O)n1
3.93	AttenGpKa training set	1	0	C[NH2+]c1nccc(O)n1,CNc1nc(O)cc[nH+]1,C[NH2+]c1nc([O-])cc[nH+]1,CNc1nccc(O)[nH+]1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	mol2457	CNc1nccc(O)n1
9.82	AttenGpKa training set	0	-1	CNc1nc([O-])cc[nH+]1,C[NH2+]c1nccc([O-])n1,CNc1nccc(O)n1	CNc1nccc([O-])n1	mol2457	CNc1nccc(O)n1
10.49	IUPAC digitized pKa	0	-1	CNc1cc(O)ncn1,C[NH2+]c1cc([O-])ncn1,CNc1cc([O-])nc[nH+]1	CNc1cc([O-])ncn1	mol4200	CNc1cc(O)ncn1
1.7	AttenGpKa training set	1	0	C[NH2+]c1cc(O)ncn1,CNc1cc(O)[nH+]cn1,C[NH2+]c1cc([O-])nc[nH+]1,CNc1cc(O)nc[nH+]1	CNc1cc(O)ncn1,C[NH2+]c1cc([O-])ncn1,CNc1cc([O-])nc[nH+]1	mol4200	CNc1cc(O)ncn1
10.47	AttenGpKa training set	0	-1	CNc1cc(O)ncn1,C[NH2+]c1cc([O-])ncn1,CNc1cc([O-])nc[nH+]1	CNc1cc([O-])ncn1	mol4200	CNc1cc(O)ncn1
7.1	IUPAC digitized pKa	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
1.3	Datawarrior	1	0	Sc1nccc[nH+]1	Sc1ncccn1	mol4201	Sc1ncccn1
7.2	Datawarrior	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
7.1999998	OCHEM	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
6.9	OCHEM	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
1.35	AttenGpKa training set	1	0	Sc1nccc[nH+]1	Sc1ncccn1	mol4201	Sc1ncccn1
7.14	AttenGpKa training set	0	-1	Sc1ncccn1	[S-]c1ncccn1	mol4201	Sc1ncccn1
6.94	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.7	Datawarrior	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.6999998	OCHEM	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
0.680000007152557	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
-6.63000011444092	QSARToolbox	2	1	Sc1cc[nH+]c[nH+]1	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	mol4202	Sc1ccncn1
6.94000005722046	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
-0.75	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
6.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
0.68	AttenGpKa training set	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
6.9	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
2.1	IUPAC digitized pKa	1	0	Cc1ccnc(S)[nH+]1,Cc1cc[nH+]c(S)n1	Cc1ccnc(S)n1	mol4204	Cc1ccnc(S)n1
8.1	IUPAC digitized pKa	0	-1	Cc1ccnc(S)n1	Cc1ccnc([S-])n1	mol4204	Cc1ccnc(S)n1
2.2	Datawarrior	1	0	Cc1ccnc(S)[nH+]1,Cc1cc[nH+]c(S)n1	Cc1ccnc(S)n1	mol4204	Cc1ccnc(S)n1
8.0	Datawarrior	0	-1	Cc1ccnc(S)n1	Cc1ccnc([S-])n1	mol4204	Cc1ccnc(S)n1
1.8	IUPAC digitized pKa	1	0	Cc1cc(S)[nH+]cn1,Cc1cc(S)nc[nH+]1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	mol4205	Cc1cc(S)ncn1
7.3	IUPAC digitized pKa	0	-1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	Cc1cc([S-])ncn1	mol4205	Cc1cc(S)ncn1
7.3000002	OCHEM	0	-1	Cc1cc(S)ncn1,Cc1cc([S-])nc[nH+]1	Cc1cc([S-])ncn1	mol4205	Cc1cc(S)ncn1
3.07	IUPAC digitized pKa	1	0	CNc1ccnc(S)[nH+]1,C[NH2+]c1ccnc(S)n1,CNc1cc[nH+]c(S)n1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	mol4206	CNc1ccnc(S)n1
11.12	IUPAC digitized pKa	0	-1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	CNc1ccnc([S-])n1	mol4206	CNc1ccnc(S)n1
11.1	Datawarrior	0	-1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	CNc1ccnc([S-])n1	mol4206	CNc1ccnc(S)n1
3.09	Datawarrior	1	0	CNc1ccnc(S)[nH+]1,C[NH2+]c1ccnc(S)n1,CNc1cc[nH+]c(S)n1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	mol4206	CNc1ccnc(S)n1
3.0899999	OCHEM	1	0	CNc1ccnc(S)[nH+]1,C[NH2+]c1ccnc(S)n1,CNc1cc[nH+]c(S)n1	C[NH2+]c1ccnc([S-])n1,CNc1ccnc(S)n1	mol4206	CNc1ccnc(S)n1
2.5	IUPAC digitized pKa	1	0	COc1ccnc[nH+]1,COc1cc[nH+]cn1	COc1ccncn1	mol4208	COc1ccncn1
-0.68	IUPAC digitized pKa	1	0	COC(=O)c1nccc[nH+]1	COC(=O)c1ncccn1	mol4209	COC(=O)c1ncccn1
-0.68000001	OCHEM	1	0	COC(=O)c1nccc[nH+]1	COC(=O)c1ncccn1	mol4209	COC(=O)c1ncccn1
3.56	IUPAC digitized pKa	1	0	COc1cc(C)nc[nH+]1,COc1cc(C)[nH+]cn1	COc1cc(C)ncn1	mol4211	COc1cc(C)ncn1
3.65	Datawarrior	1	0	COc1cc(C)nc[nH+]1,COc1cc(C)[nH+]cn1	COc1cc(C)ncn1	mol4211	COc1cc(C)ncn1
3.6500001	OCHEM	1	0	COc1cc(C)nc[nH+]1,COc1cc(C)[nH+]cn1	COc1cc(C)ncn1	mol4211	COc1cc(C)ncn1
5.74	IUPAC digitized pKa	1	0	CNc1nccc(OC)[nH+]1,C[NH2+]c1nccc(OC)n1,CNc1nc(OC)cc[nH+]1	CNc1nccc(OC)n1	mol1357	CNc1nccc(OC)n1
4.21	IUPAC digitized pKa	1	0	CNc1cc(OC)nc[nH+]1,C[NH2+]c1cc(OC)ncn1,CNc1cc(OC)[nH+]cn1	CNc1cc(OC)ncn1	mol4212	CNc1cc(OC)ncn1
4.23	AttenGpKa training set	1	0	CNc1cc(OC)nc[nH+]1,C[NH2+]c1cc(OC)ncn1,CNc1cc(OC)[nH+]cn1	CNc1cc(OC)ncn1	mol4212	CNc1cc(OC)ncn1
1.91	IUPAC digitized pKa	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.9	IUPAC digitized pKa	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.99	Datawarrior	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.905	OCHEM	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.98000001907349	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
2.0	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.9099999666214	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.89999997615814	QSARToolbox	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
1.98	AttenGpKa training set	1	0	Cc1ccnc[nH+]1,Cc1cc[nH+]cn1	Cc1ccncn1	mol4214	Cc1ccncn1
3.79	IUPAC digitized pKa	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
3.99	IUPAC digitized pKa	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
3.82	Datawarrior	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
3.8199999	OCHEM	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
3.8199999332428	QSARToolbox	1	0	CNc1nccc[nH+]1,C[NH2+]c1ncccn1	CNc1ncccn1	mol1358	CNc1ncccn1
6.09	IUPAC digitized pKa	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
6.12	Datawarrior	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
6.1199999	OCHEM	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
6.11999988555908	QSARToolbox	1	0	CNc1ccnc[nH+]1,CNc1cc[nH+]cn1,C[NH2+]c1ccncn1	CNc1ccncn1	mol4215	CNc1ccncn1
1.86	IUPAC digitized pKa	1	0	CSc1nc(C)cc[nH+]1,CSc1nccc(C)[nH+]1	CSc1nccc(C)n1	mol4216	CSc1nccc(C)n1
1.95	Datawarrior	1	0	CSc1nc(C)cc[nH+]1,CSc1nccc(C)[nH+]1	CSc1nccc(C)n1	mol4216	CSc1nccc(C)n1
3.16	IUPAC digitized pKa	1	0	CSc1cc(C)[nH+]cn1,CSc1cc(C)nc[nH+]1	CSc1cc(C)ncn1	mol4217	CSc1cc(C)ncn1
3.25	Datawarrior	1	0	CSc1cc(C)[nH+]cn1,CSc1cc(C)nc[nH+]1	CSc1cc(C)ncn1	mol4217	CSc1cc(C)ncn1
7.06	IUPAC digitized pKa	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
2.08	IUPAC digitized pKa	2	1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.84	IUPAC digitized pKa	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.59	Datawarrior	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.5900002	OCHEM	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
2.0799999	OCHEM	2	1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.98	Baltruschat ChEMBL	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
5.88000011444092	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
7.01000022888184	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.84000015258789	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
7.05999994277954	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
11.9200000762939	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
2.22	AttenGpKa training set	1	0	Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
6.89	AttenGpKa training set	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
2.41	IUPAC digitized pKa	1	0	CSc1ccnc[nH+]1,CSc1cc[nH+]cn1	CSc1ccncn1	mol4220	CSc1ccncn1
2.41000008583069	QSARToolbox	1	0	CSc1ccnc[nH+]1,CSc1cc[nH+]cn1	CSc1ccncn1	mol4220	CSc1ccncn1
4.03	IUPAC digitized pKa	1	0	CCCCC[NH2+]c1ncccn1,CCCCCNc1nccc[nH+]1	CCCCCNc1ncccn1	mol1359	CCCCCNc1ncccn1
4.09	IUPAC digitized pKa	1	0	CCC[NH2+]c1ncccn1,CCCNc1nccc[nH+]1	CCCNc1ncccn1	mol2458	CCCNc1ncccn1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.25	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.48	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
2.0	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.56	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.34	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.35	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.42	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.4200001	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.29	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.4	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.5	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.37	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.52	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.17	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
3.34	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccncn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
1.3	IUPAC digitized pKa	2	1	[NH3+]c1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc[nH+]cn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]c[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2ccncn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccnc[nH+]2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]cn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
6.1700001	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1	mol4221	Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
6.62	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
1.9	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cncnc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cncnc2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc[nH+]c2)cc1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
6.6199999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cncnc2)cc1	mol4222	Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
13.0	IUPAC digitized pKa	1	0	C1=[NH+]CCCN1	C1=NCCCN1	mol4223	C1=NCCCN1
9.4	IUPAC digitized pKa	1	0	Cn1ccc(=[NH2+])n(C)c1=O	Cn1ccc(=N)n(C)c1=O	mol4225	Cn1ccc(=N)n(C)c1=O
7.6	IUPAC digitized pKa	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
2.5	IUPAC digitized pKa	2	1	Nc1nc(N)c([NH3+])c[nH+]1,Nc1c[nH+]c([NH3+])nc1N,Nc1ncc(N)c([NH3+])[nH+]1,Nc1ncc([NH3+])c(N)[nH+]1,Nc1cnc([NH3+])[nH+]c1N,Nc1[nH+]cc(N)c(N)[nH+]1,Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1nc([NH3+])c(N)c[nH+]1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1
7.59999990463257	QSARToolbox	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
2.56	AttenGpKa training set	2	1	Nc1nc(N)c([NH3+])c[nH+]1,Nc1c[nH+]c([NH3+])nc1N,Nc1ncc(N)c([NH3+])[nH+]1,Nc1ncc([NH3+])c(N)[nH+]1,Nc1cnc([NH3+])[nH+]c1N,Nc1[nH+]cc(N)c(N)[nH+]1,Nc1nc([NH3+])ncc1[NH3+],Nc1ncc([NH3+])c([NH3+])n1,Nc1nc([NH3+])c(N)c[nH+]1,Nc1cnc([NH3+])nc1[NH3+]	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	mol4227	Nc1ncc(N)c(N)n1
7.63	AttenGpKa training set	1	0	Nc1ncc([NH3+])c(N)n1,Nc1ncc(N)c(N)[nH+]1,Nc1ncc(N)c([NH3+])n1,Nc1cnc([NH3+])nc1N,Nc1nc(N)c(N)c[nH+]1	Nc1ncc(N)c(N)n1	mol4227	Nc1ncc(N)c(N)n1
6.81	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.72	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
7.18	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
1.07	IUPAC digitized pKa	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc([NH3+])nc(N)[nH+]1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
6.5	OCHEM	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.84000015258789	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.80999994277954	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.71999979019165	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
1.30999994277954	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc([NH3+])nc(N)[nH+]1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
1.72000002861023	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc([NH3+])nc(N)[nH+]1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
7.6	IUPAC digitized pKa	1	0	CC1=[NH+]CCCS1	CC1=NCCCS1	mol4231	CC1=NCCCS1
9.0	IUPAC digitized pKa	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.05	Datawarrior	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.0500002	OCHEM	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.0600004196167	QSARToolbox	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
9.10000038146973	QSARToolbox	1	0	C1CSCC[NH2+]1	C1CSCCN1	mol205	C1CSCCN1
2.44	IUPAC digitized pKa	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.518	IUPAC digitized pKa	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.497	IUPAC digitized pKa	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.55	IUPAC digitized pKa	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.52	IUPAC digitized pKa	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.6	Datawarrior	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.5999999	OCHEM	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.5	Baltruschat ChEMBL	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.6800000667572	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.20000004768372	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.52999997138977	QSARToolbox	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
2.53	AttenGpKa training set	1	0	c1csc[nH+]1	c1cscn1	mol4233	c1cscn1
3.64	IUPAC digitized pKa	1	0	CC(=O)N[C@H](C1=[NH+]CCS1)C(C)C	CC(=O)N[C@H](C1=NCCS1)C(C)C	mol4234	CC(=O)NC(C1=NCCS1)C(C)C
5.36	IUPAC digitized pKa	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.322	IUPAC digitized pKa	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.44	Datawarrior	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.4400001	OCHEM	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.57000017166138	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.3899998664856	QSARToolbox	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
5.39	AttenGpKa training set	1	0	[NH3+]c1nccs1,Nc1[nH+]ccs1	Nc1nccs1	mol4235	Nc1nccs1
2.36	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.12	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.43	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.1	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.23	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.25	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.35	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.2	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.3499999	OCHEM	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.168	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.19999980926514	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.13	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.13	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
9.48	IUPAC digitized pKa	1	0	[NH3+]CCc1cscn1,NCCc1csc[nH+]1	NCCc1cscn1	mol1362	NCCc1cscn1
1.68	IUPAC digitized pKa	2	1	[NH3+]CCc1csc[nH+]1	[NH3+]CCc1cscn1,NCCc1csc[nH+]1	mol1362	NCCc1cscn1
9.61	IUPAC digitized pKa	1	0	Cn1ccsc1=[NH2+]	Cn1ccsc1=N	mol4238	Cn1ccsc1=N
5.22	IUPAC digitized pKa	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
5.29	Datawarrior	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
5.36999988555908	QSARToolbox	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
5.21999979019165	QSARToolbox	1	0	CC1=[NH+]CCS1	CC1=NCCS1	mol4239	CC1=NCCS1
2.36	IUPAC digitized pKa	1	0	Cc1csc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1,Cc1csc(NS(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1csc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
7.79	IUPAC digitized pKa	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
7.12	Datawarrior	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
7.1199999	OCHEM	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
6.46000003814697	QSARToolbox	0	-1	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1csc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol4240	Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1
6.22	IUPAC digitized pKa	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
6.31	Datawarrior	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
6.3099999	OCHEM	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
6.2	AttenGpKa training set	1	0	C1CSC[NH2+]1	C1CSCN1	mol4241	C1CSCN1
1.42	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CSC[NH2+]1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	mol4242	O=C(O)C1CSCN1
6.3	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
1.58	Datawarrior	1	0	O=C(O)[C@@H]1CSC[NH2+]1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	mol4242	O=C(O)C1CSCN1
6.23	Datawarrior	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
6.14	Datawarrior	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
6.1849999	OCHEM	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
6.3600001335144	QSARToolbox	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
6.2	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	O=C([O-])[C@@H]1CSCN1	mol4242	O=C(O)C1CSCN1
1.51	AttenGpKa training set	1	0	O=C(O)[C@@H]1CSC[NH2+]1	O=C(O)[C@@H]1CSCN1,O=C([O-])[C@@H]1CSC[NH2+]1	mol4242	O=C(O)C1CSCN1
3.91	IUPAC digitized pKa	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
3.92	Datawarrior	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
3.9200001	OCHEM	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
4.0	AttenGpKa training set	1	0	COC(=O)[C@@H]1CSC[NH2+]1	COC(=O)[C@@H]1CSCN1	mol4243	COC(=O)C1CSCN1
1.7	IUPAC digitized pKa	1	0	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)[nH+]o1,Cc1nc([NH2+]S(=O)(=O)c2ccc(N)cc2)no1,Cc1nc(NS(=O)(=O)c2ccc([NH3+])cc2)no1,Cc1[nH+]c(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1	mol4244	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1
4.4	IUPAC digitized pKa	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol4244	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1
4.4000001	OCHEM	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol4244	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1
1.9	IUPAC digitized pKa	1	0	Cc1[nH+]onc1NS(=O)(=O)c1ccc(N)cc1,Cc1nonc1NS(=O)(=O)c1ccc([NH3+])cc1,Cc1nonc1[NH2+]S(=O)(=O)c1ccc(N)cc1,Cc1no[nH+]c1NS(=O)(=O)c1ccc(N)cc1	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1	mol4245	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
4.1	IUPAC digitized pKa	0	-1	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1	Cc1nonc1[N-]S(=O)(=O)c1ccc(N)cc1	mol4245	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
4.0	Datawarrior	0	-1	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1	Cc1nonc1[N-]S(=O)(=O)c1ccc(N)cc1	mol4245	Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
2.9	IUPAC digitized pKa	1	0	Nc1[nH+]nc(-c2ccccc2)s1,Nc1n[nH+]c(-c2ccccc2)s1,[NH3+]c1nnc(-c2ccccc2)s1	Nc1nnc(-c2ccccc2)s1	mol4248	Nc1nnc(-c2ccccc2)s1
2.9000001	OCHEM	1	0	Nc1[nH+]nc(-c2ccccc2)s1,Nc1n[nH+]c(-c2ccccc2)s1,[NH3+]c1nnc(-c2ccccc2)s1	Nc1nnc(-c2ccccc2)s1	mol4248	Nc1nnc(-c2ccccc2)s1
2.5	IUPAC digitized pKa	1	0	c1ccc(CNc2[nH+]nc(-c3ccccc3)s2)cc1,c1ccc(C[NH2+]c2nnc(-c3ccccc3)s2)cc1,c1ccc(CNc2n[nH+]c(-c3ccccc3)s2)cc1	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1	mol4249	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1
2.1	IUPAC digitized pKa	1	0	c1ccc(CNc2[nH+]nc(-c3ccccc3)s2)cc1,c1ccc(C[NH2+]c2nnc(-c3ccccc3)s2)cc1,c1ccc(CNc2n[nH+]c(-c3ccccc3)s2)cc1	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1	mol4249	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1
11.5	Datawarrior	0	-1	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1	c1ccc(C[N-]c2nnc(-c3ccccc3)s2)cc1	mol4249	c1ccc(CNc2nnc(-c3ccccc3)s2)cc1
3.05	IUPAC digitized pKa	1	0	CCNc1[nH+]nc(-c2ccccc2)s1,CCNc1n[nH+]c(-c2ccccc2)s1,CC[NH2+]c1nnc(-c2ccccc2)s1	CCNc1nnc(-c2ccccc2)s1	mol4250	CCNc1nnc(-c2ccccc2)s1
3.0	Datawarrior	1	0	CCNc1[nH+]nc(-c2ccccc2)s1,CCNc1n[nH+]c(-c2ccccc2)s1,CC[NH2+]c1nnc(-c2ccccc2)s1	CCNc1nnc(-c2ccccc2)s1	mol4250	CCNc1nnc(-c2ccccc2)s1
7.9	IUPAC digitized pKa	1	0	CCn1nc(-c2ccccc2)sc1=[NH2+],CCn1[nH+]c(-c2ccccc2)sc1=N	CCn1nc(-c2ccccc2)sc1=N	mol4251	CCn1nc(-c2ccccc2)sc1=N
6.1	Datawarrior	1	0	CCn1nc(-c2ccccc2)sc1=[NH2+],CCn1[nH+]c(-c2ccccc2)sc1=N	CCn1nc(-c2ccccc2)sc1=N	mol4251	CCn1nc(-c2ccccc2)sc1=N
6.0999999	OCHEM	1	0	CCn1nc(-c2ccccc2)sc1=[NH2+],CCn1[nH+]c(-c2ccccc2)sc1=N	CCn1nc(-c2ccccc2)sc1=N	mol4251	CCn1nc(-c2ccccc2)sc1=N
7.3	IUPAC digitized pKa	1	0	CCN[C@H]1SC(c2ccccc2)=N[NH+]1CC,CC[NH2+][C@H]1SC(c2ccccc2)=NN1CC,CCN[C@H]1SC(c2ccccc2)=[NH+]N1CC	CCN[C@H]1SC(c2ccccc2)=NN1CC	mol4252	CCNC1SC(c2ccccc2)=NN1CC
2.8	IUPAC digitized pKa	1	0	C[NH2+]c1nnc(-c2ccccc2)s1,CNc1[nH+]nc(-c2ccccc2)s1,CNc1n[nH+]c(-c2ccccc2)s1	CNc1nnc(-c2ccccc2)s1	mol4253	CNc1nnc(-c2ccccc2)s1
2.2	IUPAC digitized pKa	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.45	IUPAC digitized pKa	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.46	Datawarrior	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
2.19	Datawarrior	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
2.1900001	OCHEM	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.22	Baltruschat ChEMBL	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
1.86	AttenGpKa training set	1	0	Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.29	AttenGpKa training set	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol4254	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
2.15	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2n[nH+]cs2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH+]ncs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nncs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nncs2)cc1	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1	mol4255	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
4.77	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nncs2)cc1	mol4255	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
2.1500001	OCHEM	1	0	Nc1ccc(S(=O)(=O)Nc2n[nH+]cs2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH+]ncs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nncs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nncs2)cc1	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1	mol4255	Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
4.0	IUPAC digitized pKa	1	0	[NH3+]c1nccnn1,Nc1ncc[nH+]n1,Nc1nccn[nH+]1,Nc1nncc[nH+]1	Nc1nccnn1	mol4256	Nc1nccnn1
4.1	IUPAC digitized pKa	1	0	[NH3+]c1nccnn1,Nc1ncc[nH+]n1,Nc1nccn[nH+]1,Nc1nncc[nH+]1	Nc1nccnn1	mol4256	Nc1nccnn1
3.09	OCHEM	1	0	[NH3+]c1nccnn1,Nc1ncc[nH+]n1,Nc1nccn[nH+]1,Nc1nncc[nH+]1	Nc1nccnn1	mol4256	Nc1nccnn1
2.85	IUPAC digitized pKa	1	0	Cc1nc(C)c(C)n[nH+]1,Cc1n[nH+]c(C)c(C)n1,Cc1nnc(C)c(C)[nH+]1	Cc1nnc(C)c(C)n1	mol4257	Cc1nnc(C)c(C)n1
2.8499999	OCHEM	1	0	Cc1nc(C)c(C)n[nH+]1,Cc1n[nH+]c(C)c(C)n1,Cc1nnc(C)c(C)[nH+]1	Cc1nnc(C)c(C)n1	mol4257	Cc1nnc(C)c(C)n1
2.8	OCHEM	1	0	Cc1nc(C)c(C)n[nH+]1,Cc1n[nH+]c(C)c(C)n1,Cc1nnc(C)c(C)[nH+]1	Cc1nnc(C)c(C)n1	mol4257	Cc1nnc(C)c(C)n1
3.43	IUPAC digitized pKa	1	0	C=CCOc1nc(N)nc(N)[nH+]1,C=CCOc1nc(N)[nH+]c(N)n1,C=CCOc1nc(N)nc([NH3+])n1	C=CCOc1nc(N)nc(N)n1	mol4258	C=CCOc1nc(N)nc(N)n1
3.4300001	OCHEM	1	0	C=CCOc1nc(N)nc(N)[nH+]1,C=CCOc1nc(N)[nH+]c(N)n1,C=CCOc1nc(N)nc([NH3+])n1	C=CCOc1nc(N)nc(N)n1	mol4258	C=CCOc1nc(N)nc(N)n1
6.18	IUPAC digitized pKa	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
6.28	Datawarrior	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
6.2800002	OCHEM	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
7.71999979019165	QSARToolbox	1	0	CCN(CC)c1nc(N)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH3+])nc(N(CC)CC)n1,CCN(CC)c1nc(N)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(N)nc(N(CC)CC)[nH+]1	CCN(CC)c1nc(N)nc(N(CC)CC)n1	mol4259	CCN(CC)c1nc(N)nc(N(CC)CC)n1
5.15	IUPAC digitized pKa	1	0	[NH3+]c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)[nH+]1,Nc1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,Nc1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4260	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
5.1500001	OCHEM	1	0	[NH3+]c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)[nH+]1,Nc1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,Nc1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4260	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
8.85000038146973	QSARToolbox	1	0	[NH3+]c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)[nH+]1,Nc1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,Nc1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4260	Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
5.53	IUPAC digitized pKa	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
5.52	Datawarrior	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
8.47000026702881	QSARToolbox	1	0	CCNc1nc(N)[nH+]c(NCC)n1,CCNc1nc(N)nc(NCC)[nH+]1,CCNc1nc([NH3+])nc(NCC)n1,CCNc1nc(N)nc([NH2+]CC)n1	CCNc1nc(N)nc(NCC)n1	mol4261	CCNc1nc(N)nc(NCC)n1
5.18	IUPAC digitized pKa	1	0	Nc1nc(NCCO)nc(NCCO)[nH+]1,Nc1nc(NCCO)[nH+]c(NCCO)n1,Nc1nc(NCCO)nc([NH2+]CCO)n1,[NH3+]c1nc(NCCO)nc(NCCO)n1	Nc1nc(NCCO)nc(NCCO)n1	mol4263	Nc1nc(NCCO)nc(NCCO)n1
5.1799998	OCHEM	1	0	Nc1nc(NCCO)nc(NCCO)[nH+]1,Nc1nc(NCCO)[nH+]c(NCCO)n1,Nc1nc(NCCO)nc([NH2+]CCO)n1,[NH3+]c1nc(NCCO)nc(NCCO)n1	Nc1nc(NCCO)nc(NCCO)n1	mol4263	Nc1nc(NCCO)nc(NCCO)n1
8.81999969482422	QSARToolbox	1	0	Nc1nc(NCCO)nc(NCCO)[nH+]1,Nc1nc(NCCO)[nH+]c(NCCO)n1,Nc1nc(NCCO)nc([NH2+]CCO)n1,[NH3+]c1nc(NCCO)nc(NCCO)n1	Nc1nc(NCCO)nc(NCCO)n1	mol4263	Nc1nc(NCCO)nc(NCCO)n1
4.8	IUPAC digitized pKa	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
4.5	IUPAC digitized pKa	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
4.65	Datawarrior	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
4.6500001	OCHEM	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
9.5	QSARToolbox	0	-1	Nc1nc(NCO)nc(NCO)n1	Nc1nc(NC[O-])nc(NCO)n1,Nc1nc([N-]CO)nc(NCO)n1,[NH-]c1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
4.6	AttenGpKa training set	1	0	Nc1nc(NCO)nc(NCO)[nH+]1,Nc1nc(NCO)nc([NH2+]CO)n1,[NH3+]c1nc(NCO)nc(NCO)n1,Nc1nc(NCO)[nH+]c(NCO)n1	Nc1nc(NCO)nc(NCO)n1	mol4264	Nc1nc(NCO)nc(NCO)n1
3.56	IUPAC digitized pKa	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.6	Datawarrior	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.5999999	OCHEM	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.59999990463257	QSARToolbox	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
3.55999994277954	QSARToolbox	1	0	Cc1nc(C)nc([NH3+])n1,Cc1nc(N)nc(C)[nH+]1,Cc1nc(C)[nH+]c(N)n1	Cc1nc(C)nc(N)n1	mol4265	Cc1nc(C)nc(N)n1
9.3	IUPAC digitized pKa	1	0	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.05	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.0	IUPAC digitized pKa	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.02	Datawarrior	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
9.3000002	OCHEM	1	0	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
4.05000019073486	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CCNc1[nH+]c(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)nc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)[nH+]c(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)nc(C)[nH+]1,CCN(CC)CC[NH2+]c1nc(C)nc(Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	mol4266	CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1
5.88	IUPAC digitized pKa	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
3.91	IUPAC digitized pKa	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
3.9	OCHEM	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
5.88000011444092	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
3.91000008583069	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
8.11999988555908	QSARToolbox	1	0	Nc1ncnc([NH3+])n1,Nc1nc[nH+]c(N)n1,Nc1ncnc(N)[nH+]1	Nc1ncnc(N)n1	mol4267	Nc1ncnc(N)n1
5.62	IUPAC digitized pKa	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
5.61	Datawarrior	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
5.6100001	OCHEM	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
8.38000011444092	QSARToolbox	1	0	CC[NH+](CC)c1nc(N)nc(N)n1,CCN(CC)c1nc(N)nc([NH3+])n1,CCN(CC)c1nc(N)[nH+]c(N)n1,CCN(CC)c1nc(N)nc(N)[nH+]1	CCN(CC)c1nc(N)nc(N)n1	mol4268	CCN(CC)c1nc(N)nc(N)n1
5.11	IUPAC digitized pKa	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
5.1	Datawarrior	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
5.0999999	OCHEM	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
8.89000034332275	QSARToolbox	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
8.65999984741211	QSARToolbox	1	0	Nc1nc(N(CCO)CCO)nc(N)[nH+]1,Nc1nc(N)nc([NH+](CCO)CCO)n1,Nc1nc(N)[nH+]c(N(CCO)CCO)n1,Nc1nc([NH3+])nc(N(CCO)CCO)n1	Nc1nc(N)nc(N(CCO)CCO)n1	mol4269	Nc1nc(N)nc(N(CCO)CCO)n1
5.23	IUPAC digitized pKa	1	0	CCNc1nc(N)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(N)n1,CCNc1nc(N)[nH+]c(N)n1,CCNc1nc(N)nc([NH3+])n1	CCNc1nc(N)nc(N)n1	mol4270	CCNc1nc(N)nc(N)n1
8.77000045776367	QSARToolbox	1	0	CCNc1nc(N)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(N)n1,CCNc1nc(N)[nH+]c(N)n1,CCNc1nc(N)nc([NH3+])n1	CCNc1nc(N)nc(N)n1	mol4270	CCNc1nc(N)nc(N)n1
8.67000007629395	QSARToolbox	1	0	CCNc1nc(N)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(N)n1,CCNc1nc(N)[nH+]c(N)n1,CCNc1nc(N)nc([NH3+])n1	CCNc1nc(N)nc(N)n1	mol4270	CCNc1nc(N)nc(N)n1
10.54	IUPAC digitized pKa	1	0	CCn1c(N)nc(N)[nH+]c1=N,CCn1c([NH3+])nc(N)nc1=N,CCn1c(N)nc([NH3+])nc1=N,CCn1c(N)[nH+]c(N)nc1=N,CCn1c(N)nc(N)nc1=[NH2+]	CCn1c(N)nc(N)nc1=N	mol4271	CCn1c(N)nc(N)nc1=N
4.6	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(N)n1,Cc1nc(N)nc([NH3+])n1,Cc1nc(N)nc(N)[nH+]1	Cc1nc(N)nc(N)n1	mol4273	Cc1nc(N)nc(N)n1
4.59	Datawarrior	1	0	Cc1nc(N)[nH+]c(N)n1,Cc1nc(N)nc([NH3+])n1,Cc1nc(N)nc(N)[nH+]1	Cc1nc(N)nc(N)n1	mol4273	Cc1nc(N)nc(N)n1
4.5900002	OCHEM	1	0	Cc1nc(N)[nH+]c(N)n1,Cc1nc(N)nc([NH3+])n1,Cc1nc(N)nc(N)[nH+]1	Cc1nc(N)nc(N)n1	mol4273	Cc1nc(N)nc(N)n1
4.3	OCHEM	1	0	Cc1nc(N)[nH+]c(N)n1,Cc1nc(N)nc([NH3+])n1,Cc1nc(N)nc(N)[nH+]1	Cc1nc(N)nc(N)n1	mol4273	Cc1nc(N)nc(N)n1
4.65	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
4.6500001	OCHEM	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
9.35000038146973	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
9.31999969482422	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
5.0	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.13	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.1	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.06	Datawarrior	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.0599999	OCHEM	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
4.8	OCHEM	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.13000011444092	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.09999990463257	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.15999984741211	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
8.89999961853027	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
9.0	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.01999998092651	QSARToolbox	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
5.16	AttenGpKa training set	1	0	Nc1nc(N)nc([NH3+])n1,Nc1nc(N)[nH+]c(N)n1	Nc1nc(N)nc(N)n1	mol4276	Nc1nc(N)nc(N)n1
4.7	IUPAC digitized pKa	1	0	OCCN(CCO)c1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,OCCN(CCO)c1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4277	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
9.30000019073486	QSARToolbox	1	0	OCCN(CCO)c1nc(N(CCO)CCO)nc([NH+](CCO)CCO)n1,OCCN(CCO)c1nc(N(CCO)CCO)[nH+]c(N(CCO)CCO)n1	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1	mol4277	OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
1.7	IUPAC digitized pKa	1	0	COC(Nc1nc(NC(OC)OC)[nH+]c(NC(OC)OC)n1)OC,COC(Nc1nc(NC(OC)OC)nc([NH2+]C(OC)OC)n1)OC	COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC	mol4278	COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC
2.2	IUPAC digitized pKa	1	0	COC(Nc1nc(NC(OC)OC)[nH+]c(NC(OC)OC)n1)OC,COC(Nc1nc(NC(OC)OC)nc([NH2+]C(OC)OC)n1)OC	COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC	mol4278	COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC
5.84	IUPAC digitized pKa	1	0	CCNc1nc(NCC)nc([NH2+]CC)n1,CCNc1nc(NCC)[nH+]c(NCC)n1	CCNc1nc(NCC)nc(NCC)n1	mol4279	CCNc1nc(NCC)nc(NCC)n1
5.8400002	OCHEM	1	0	CCNc1nc(NCC)nc([NH2+]CC)n1,CCNc1nc(NCC)[nH+]c(NCC)n1	CCNc1nc(NCC)nc(NCC)n1	mol4279	CCNc1nc(NCC)nc(NCC)n1
5.4	OCHEM	1	0	CCNc1nc(NCC)nc([NH2+]CC)n1,CCNc1nc(NCC)[nH+]c(NCC)n1	CCNc1nc(NCC)nc(NCC)n1	mol4279	CCNc1nc(NCC)nc(NCC)n1
8.15999984741211	QSARToolbox	1	0	CCNc1nc(NCC)nc([NH2+]CC)n1,CCNc1nc(NCC)[nH+]c(NCC)n1	CCNc1nc(NCC)nc(NCC)n1	mol4279	CCNc1nc(NCC)nc(NCC)n1
5.2	IUPAC digitized pKa	1	0	OCCNc1nc(NCCO)[nH+]c(NCCO)n1,OCCNc1nc(NCCO)nc([NH2+]CCO)n1	OCCNc1nc(NCCO)nc(NCCO)n1	mol4281	OCCNc1nc(NCCO)nc(NCCO)n1
5.19	Datawarrior	1	0	OCCNc1nc(NCCO)[nH+]c(NCCO)n1,OCCNc1nc(NCCO)nc([NH2+]CCO)n1	OCCNc1nc(NCCO)nc(NCCO)n1	mol4281	OCCNc1nc(NCCO)nc(NCCO)n1
5.1900001	OCHEM	1	0	OCCNc1nc(NCCO)[nH+]c(NCCO)n1,OCCNc1nc(NCCO)nc([NH2+]CCO)n1	OCCNc1nc(NCCO)nc(NCCO)n1	mol4281	OCCNc1nc(NCCO)nc(NCCO)n1
8.80000019073486	QSARToolbox	1	0	OCCNc1nc(NCCO)[nH+]c(NCCO)n1,OCCNc1nc(NCCO)nc([NH2+]CCO)n1	OCCNc1nc(NCCO)nc(NCCO)n1	mol4281	OCCNc1nc(NCCO)nc(NCCO)n1
4.0	IUPAC digitized pKa	1	0	OCNc1nc(NCO)nc([NH2+]CO)n1,OCNc1nc(NCO)[nH+]c(NCO)n1	OCNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
4.1	IUPAC digitized pKa	1	0	OCNc1nc(NCO)nc([NH2+]CO)n1,OCNc1nc(NCO)[nH+]c(NCO)n1	OCNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
4.05	Datawarrior	1	0	OCNc1nc(NCO)nc([NH2+]CO)n1,OCNc1nc(NCO)[nH+]c(NCO)n1	OCNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
4.0500002	OCHEM	1	0	OCNc1nc(NCO)nc([NH2+]CO)n1,OCNc1nc(NCO)[nH+]c(NCO)n1	OCNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
9.89999961853027	QSARToolbox	0	-1	OCNc1nc(NCO)nc(NCO)n1	OC[N-]c1nc(NCO)nc(NCO)n1,[O-]CNc1nc(NCO)nc(NCO)n1	mol4282	OCNc1nc(NCO)nc(NCO)n1
5.48	IUPAC digitized pKa	1	0	OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1,OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1	OCCCNc1nc(NCCCO)nc(NCCCO)n1	mol4283	OCCCNc1nc(NCCCO)nc(NCCCO)n1
5.18	OCHEM	1	0	OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1,OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1	OCCCNc1nc(NCCCO)nc(NCCCO)n1	mol4283	OCCCNc1nc(NCCCO)nc(NCCCO)n1
8.52000045776367	QSARToolbox	1	0	OCCCNc1nc(NCCCO)[nH+]c(NCCCO)n1,OCCCNc1nc(NCCCO)nc([NH2+]CCCO)n1	OCCCNc1nc(NCCCO)nc(NCCCO)n1	mol4283	OCCCNc1nc(NCCCO)nc(NCCCO)n1
3.6	IUPAC digitized pKa	1	0	COCNc1nc(NCOC)[nH+]c(NCOC)n1,COCNc1nc(NCOC)nc([NH2+]COC)n1	COCNc1nc(NCOC)nc(NCOC)n1	mol4284	COCNc1nc(NCOC)nc(NCOC)n1
3.2	OCHEM	1	0	COCNc1nc(NCOC)[nH+]c(NCOC)n1,COCNc1nc(NCOC)nc([NH2+]COC)n1	COCNc1nc(NCOC)nc(NCOC)n1	mol4284	COCNc1nc(NCOC)nc(NCOC)n1
1.17	IUPAC digitized pKa	1	0	c1c[nH][nH+]n1,c1c[nH+]n[nH]1	c1c[nH]nn1	mol4285	c1c[nH]nn1
9.51	IUPAC digitized pKa	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
9.26	Baltruschat ChEMBL	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
8.78999996185303	QSARToolbox	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
9.23	AttenGpKa training set	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
1.31	AttenGpKa training set	1	0	c1c[nH][nH+]n1,c1c[nH+]n[nH]1	c1c[nH]nn1	mol4285	c1c[nH]nn1
9.396666667	AttenGpKa training set	0	-1	c1c[nH]nn1	c1c[n-]nn1	mol4285	c1c[nH]nn1
1.25	IUPAC digitized pKa	1	0	Cn1cc[nH+]n1,Cn1ccn[nH+]1	Cn1ccnn1	mol4286	Cn1ccnn1
1.23	AttenGpKa training set	1	0	Cn1cc[nH+]n1,Cn1ccn[nH+]1	Cn1ccnn1	mol4286	Cn1ccnn1
3.75	IUPAC digitized pKa	1	0	CCc1nc(CC)[nH+][nH]1,CCc1n[nH]c(CC)[nH+]1	CCc1n[nH]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
10.22	Datawarrior	0	-1	CCc1n[nH]c(CC)n1	CCc1n[n-]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
10.2200002670288	QSARToolbox	0	-1	CCc1n[nH]c(CC)n1	CCc1n[n-]c(CC)n1	mol4289	CCc1n[nH]c(CC)n1
3.79	IUPAC digitized pKa	1	0	Cc1n[nH]c(C)[nH+]1,Cc1nc(C)[nH+][nH]1	Cc1n[nH]c(C)n1	mol4290	Cc1n[nH]c(C)n1
4.23	IUPAC digitized pKa	1	0	CCC1=NNC(CC)=[NH+]N1	CCC1=NNC(CC)=NN1	mol4293	CCC1=NNC(CC)=NN1
2.25	IUPAC digitized pKa	1	0	C1=NNC=[NH+]N1	C1=NNC=NN1	mol4294	C1=NNC=NN1
4.15	IUPAC digitized pKa	1	0	CC1=NNC(C)=[NH+]N1	CC1=NNC(C)=NN1	mol4295	CC1=NNC(C)=NN1
1.76	IUPAC digitized pKa	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
6.07	IUPAC digitized pKa	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
1.81	Datawarrior	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
5.98	Datawarrior	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
1.8099999	OCHEM	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
6.03000020980835	QSARToolbox	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
5.92999982833862	QSARToolbox	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
1.82000005245209	QSARToolbox	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
1.82	AttenGpKa training set	1	0	[NH3+]c1nnn[nH]1,Nc1[nH]nn[nH+]1,Nc1n[nH+]n[nH]1,Nc1nn[nH+][nH]1	Nc1nnn[nH]1	mol4296	Nc1nnn[nH]1
6.03	AttenGpKa training set	0	-1	Nc1nnn[nH]1	Nc1nnn[n-]1	mol4296	Nc1nnn[nH]1
10.2	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccccc12	NCCc1c[nH]c2ccccc12	mol2558	NCCc1c[nH]c2ccccc12
16.6	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccccc12	NCCc1c[n-]c2ccccc12	mol2558	NCCc1c[nH]c2ccccc12
9.8	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0	IUPAC digitized pKa	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
11.1	IUPAC digitized pKa	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
9.97	Organic Oxygen Acids and Nitrogen Bases	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0	OCHEM	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
11.1000003814697	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.0100002288818	QSARToolbox	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
4.90000009536743	QSARToolbox	1	0	[NH3+]CCc1c[nH]c2ccc(O)cc12	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
11.0	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
10.01	AttenGpKa training set	0	-1	NCCc1c[nH]c2ccc(O)cc12,[NH3+]CCc1c[nH]c2ccc([O-])cc12	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
18.875	AttenGpKa training set	-1	-2	NCCc1c[nH]c2ccc([O-])cc12,NCCc1c[n-]c2ccc(O)cc12	NCCc1c[n-]c2ccc([O-])cc12	mol2573	NCCc1c[nH]c2ccc(O)cc12
9.6	IUPAC digitized pKa	0	-1	Cn1c(N)cc2ccccc21	Cn1c([NH-])cc2ccccc21	mol4312	Cn1c(N)cc2ccccc21
10.3	IUPAC digitized pKa	1	0	COc1ccc2[nH]cc(C[C@@H](C)[NH3+])c2c1	COc1ccc2[nH]cc(C[C@@H](C)N)c2c1	mol4313	COc1ccc2[nH]cc(CC(C)N)c2c1
9.25	IUPAC digitized pKa	1	0	CN1C(=[NH2+])C(C)(C)c2ccccc21	CN1C(=N)C(C)(C)c2ccccc21	mol4314	CN1C(=N)C(C)(C)c2ccccc21
9.26	AttenGpKa training set	1	0	CN1C(=[NH2+])C(C)(C)c2ccccc21	CN1C(=N)C(C)(C)c2ccccc21	mol4314	CN1C(=N)C(C)(C)c2ccccc21
8.6	IUPAC digitized pKa	1	0	CCC[NH+](CCC)CCc1c[nH]c2ccccc12	CCCN(CCC)CCc1c[nH]c2ccccc12	mol4317	CCCN(CCC)CCc1c[nH]c2ccccc12
8.6000004	OCHEM	1	0	CCC[NH+](CCC)CCc1c[nH]c2ccccc12	CCCN(CCC)CCc1c[nH]c2ccccc12	mol4317	CCCN(CCC)CCc1c[nH]c2ccccc12
5.42	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.38	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.36	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.4	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.3600001	OCHEM	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.37	Baltruschat ChEMBL	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.96000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.46000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.40000009536743	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.36999988555908	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.60000038146973	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.07000017166138	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.42000007629395	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.38000011444092	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.435	AttenGpKa training set	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
7.59	IUPAC digitized pKa	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
8.16	IUPAC digitized pKa	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.37	IUPAC digitized pKa	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.62	Datawarrior	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.6199999	OCHEM	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.48	OCHEM	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.40000009536743	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.61999988555908	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.59000015258789	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
7.36999988555908	QSARToolbox	1	0	[NH3+]c1nccc2ccccc12,Nc1[nH+]ccc2ccccc12	Nc1nccc2ccccc12	mol1368	Nc1nccc2ccccc12
5.23	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
4.85	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.03	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.05	Datawarrior	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.0500002	OCHEM	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
4.88000011444092	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.05000019073486	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
-4.2	AttenGpKa training set	2	1	[NH3+]c1cc2ccccc2c[nH+]1	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
6.26	IUPAC digitized pKa	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.28	Datawarrior	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.2800002	OCHEM	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.26000022888184	QSARToolbox	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.28000020980835	QSARToolbox	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
6.255	AttenGpKa training set	1	0	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	Nc1cncc2ccccc12	mol4322	Nc1cncc2ccccc12
-2.29	AttenGpKa training set	2	1	[NH3+]c1c[nH+]cc2ccccc12	[NH3+]c1cncc2ccccc12,Nc1c[nH+]cc2ccccc12	mol4322	Nc1cncc2ccccc12
5.57	IUPAC digitized pKa	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.59	Datawarrior	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.5900002	OCHEM	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.59000015258789	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
5.57000017166138	QSARToolbox	1	0	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	Nc1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
1.07	AttenGpKa training set	2	1	[NH3+]c1cccc2c[nH+]ccc12	Nc1cccc2c[nH+]ccc12,[NH3+]c1cccc2cnccc12	mol4323	Nc1cccc2cnccc12
7.16	IUPAC digitized pKa	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.17	Datawarrior	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.1700001	OCHEM	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.15999984741211	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
7.17000007629395	QSARToolbox	1	0	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	Nc1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
-0.59	AttenGpKa training set	2	1	[NH3+]c1ccc2c[nH+]ccc2c1	Nc1ccc2c[nH+]ccc2c1,[NH3+]c1ccc2cnccc2c1	mol4324	Nc1ccc2cnccc2c1
6.19	IUPAC digitized pKa	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.2	Datawarrior	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.1999998	OCHEM	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.19000005722046	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.19999980926514	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
1.13	AttenGpKa training set	2	1	[NH3+]c1ccc2cc[nH+]cc2c1	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.04	IUPAC digitized pKa	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.06	Datawarrior	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.0599999	OCHEM	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.40000009536743	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.05999994277954	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
0.18	AttenGpKa training set	2	1	[NH3+]c1cccc2cc[nH+]cc12	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
3.31	IUPAC digitized pKa	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
3.54	Datawarrior	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
3.30999994277954	QSARToolbox	1	0	Brc1c[nH+]cc2ccccc12	Brc1cncc2ccccc12	mol4327	Brc1cncc2ccccc12
5.99	IUPAC digitized pKa	1	0	Cn1ccc2cc(=[OH+])ccc-2c1	Cn1ccc2cc(=O)ccc-2c1	mol4329	Cn1ccc2cc(=O)ccc-2c1
5.94	AttenGpKa training set	1	0	Cn1ccc2cc(=[OH+])ccc-2c1	Cn1ccc2cc(=O)ccc-2c1	mol4329	Cn1ccc2cc(=O)ccc-2c1
5.78	IUPAC digitized pKa	1	0	Cn1ccc2cccc(=[OH+])c-2c1	Cn1ccc2cccc(=O)c-2c1	mol4330	Cn1ccc2cccc(=O)c-2c1
5.99	AttenGpKa training set	1	0	Cn1ccc2cccc(=[OH+])c-2c1	Cn1ccc2cccc(=O)c-2c1	mol4330	Cn1ccc2cccc(=O)c-2c1
2.18	IUPAC digitized pKa	1	0	Oc1cc2ccccc2c[nH+]1	Oc1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
9.62	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2cn1	[O-]c1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
2.1800000667572	QSARToolbox	1	0	Oc1cc2ccccc2c[nH+]1	Oc1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
9.61999988555908	QSARToolbox	0	-1	Oc1cc2ccccc2cn1	[O-]c1cc2ccccc2cn1	mol2461	Oc1cc2ccccc2cn1
4.7	IUPAC digitized pKa	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.78	IUPAC digitized pKa	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.7	IUPAC digitized pKa	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
8.68	Datawarrior	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
4.8	Datawarrior	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.6800003	OCHEM	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
4.8000002	OCHEM	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.74	OCHEM	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.68000030517578	QSARToolbox	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
4.80000019073486	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.69999980926514	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
4.78000020980835	QSARToolbox	1	0	Oc1c[nH+]cc2ccccc12	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	mol1370	Oc1cncc2ccccc12
8.69999980926514	QSARToolbox	0	-1	Oc1cncc2ccccc12,[O-]c1c[nH+]cc2ccccc12	[O-]c1cncc2ccccc12	mol1370	Oc1cncc2ccccc12
5.38	IUPAC digitized pKa	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
8.47	IUPAC digitized pKa	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
8.45	Datawarrior	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.4	Datawarrior	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
8.4499998	OCHEM	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.4000001	OCHEM	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
5.40000009536743	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
5.38000011444092	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	mol2150	Oc1cccc2cnccc12
8.47000026702881	QSARToolbox	0	-1	Oc1cccc2cnccc12,[O-]c1cccc2c[nH+]ccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.83	IUPAC digitized pKa	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.17	IUPAC digitized pKa	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
9.15	Datawarrior	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.85	Datawarrior	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.1499996	OCHEM	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.8499999	OCHEM	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.14999961853027	QSARToolbox	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.84999990463257	QSARToolbox	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
5.82999992370606	QSARToolbox	1	0	Oc1ccc2c[nH+]ccc2c1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	mol1371	Oc1ccc2cnccc2c1
9.17000007629395	QSARToolbox	0	-1	Oc1ccc2cnccc2c1,[O-]c1ccc2c[nH+]ccc2c1	[O-]c1ccc2cnccc2c1	mol1371	Oc1ccc2cnccc2c1
5.68	IUPAC digitized pKa	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.9	IUPAC digitized pKa	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.88	Datawarrior	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.7	Datawarrior	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.8800001	OCHEM	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.6999998	OCHEM	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.67999982833862	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	[O-]c1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.69999980926514	QSARToolbox	1	0	Oc1ccc2cc[nH+]cc2c1	[O-]c1ccc2cc[nH+]cc2c1,Oc1ccc2ccncc2c1	mol2462	Oc1ccc2ccncc2c1
5.64	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
8.42	IUPAC digitized pKa	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.4	Datawarrior	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.66	Datawarrior	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
8.3999996	OCHEM	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.6599998	OCHEM	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
5.6399998664856	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
8.42000007629395	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.39999961853027	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.65999984741211	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
10.86	IUPAC digitized pKa	0	-1	Sc1nccc2ccccc12	[S-]c1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
10.82	Datawarrior	0	-1	Sc1nccc2ccccc12	[S-]c1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
-1.9	Datawarrior	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
-1.89999997615814	QSARToolbox	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
1.86000001430511	QSARToolbox	1	0	Sc1[nH+]ccc2ccccc12	Sc1nccc2ccccc12	mol4332	Sc1nccc2ccccc12
8.62	IUPAC digitized pKa	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
8.58	Datawarrior	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
0.39	Datawarrior	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
8.5799999	OCHEM	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
0.38999999	OCHEM	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
0.389999985694885	QSARToolbox	1	0	Sc1cc2ccccc2c[nH+]1	Sc1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
8.61999988555908	QSARToolbox	0	-1	Sc1cc2ccccc2cn1	[S-]c1cc2ccccc2cn1	mol4333	Sc1cc2ccccc2cn1
3.01	IUPAC digitized pKa	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
3.05	Datawarrior	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
3.04999995231628	QSARToolbox	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
3.09999990463257	QSARToolbox	1	0	COc1[nH+]ccc2ccccc12	COc1nccc2ccccc12	mol4335	COc1nccc2ccccc12
5.64	IUPAC digitized pKa	1	0	Cc1cc2ccccc2c[nH+]1	Cc1cc2ccccc2cn1	mol4336	Cc1cc2ccccc2cn1
5.6399998664856	QSARToolbox	1	0	Cc1cc2ccccc2c[nH+]1	Cc1cc2ccccc2cn1	mol4336	Cc1cc2ccccc2cn1
3.89	IUPAC digitized pKa	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.93	Datawarrior	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.9300001	OCHEM	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.9300000667572	QSARToolbox	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.89000010490417	QSARToolbox	1	0	CSc1[nH+]ccc2ccccc12	CSc1nccc2ccccc12	mol4337	CSc1nccc2ccccc12
3.37	IUPAC digitized pKa	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.41	Datawarrior	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.4100001	OCHEM	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.41000008583069	QSARToolbox	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.36999988555908	QSARToolbox	1	0	CSc1cc2ccccc2c[nH+]1	CSc1cc2ccccc2cn1	mol4338	CSc1cc2ccccc2cn1
3.49	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
3.46	Datawarrior	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
3.49000000953674	QSARToolbox	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
3.53	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c[nH+]ccc12	O=[N+]([O-])c1cccc2cnccc12	mol4340	O=[N+]([O-])c1cccc2cnccc12
3.43	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2c[nH+]ccc2c1	O=[N+]([O-])c1ccc2cnccc2c1	mol4341	O=[N+]([O-])c1ccc2cnccc2c1
3.4300000667572	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c[nH+]ccc2c1	O=[N+]([O-])c1ccc2cnccc2c1	mol4341	O=[N+]([O-])c1ccc2cnccc2c1
3.47	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2c[nH+]ccc2c1	O=[N+]([O-])c1ccc2cnccc2c1	mol4341	O=[N+]([O-])c1ccc2cnccc2c1
3.57	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2cc[nH+]cc2c1	O=[N+]([O-])c1ccc2ccncc2c1	mol4342	O=[N+]([O-])c1ccc2ccncc2c1
3.5699999332428	QSARToolbox	1	0	O=[N+]([O-])c1ccc2cc[nH+]cc2c1	O=[N+]([O-])c1ccc2ccncc2c1	mol4342	O=[N+]([O-])c1ccc2ccncc2c1
3.61	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2cc[nH+]cc2c1	O=[N+]([O-])c1ccc2ccncc2c1	mol4342	O=[N+]([O-])c1ccc2ccncc2c1
3.55	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2cc[nH+]cc12	O=[N+]([O-])c1cccc2ccncc12	mol4343	O=[N+]([O-])c1cccc2ccncc12
3.54999995231628	QSARToolbox	1	0	O=[N+]([O-])c1cccc2cc[nH+]cc12	O=[N+]([O-])c1cccc2ccncc12	mol4343	O=[N+]([O-])c1cccc2ccncc12
3.59	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2cc[nH+]cc12	O=[N+]([O-])c1cccc2ccncc12	mol4343	O=[N+]([O-])c1cccc2ccncc12
9.41	IUPAC digitized pKa	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.48	Datawarrior	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.4799995	OCHEM	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.55000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.30000019073486	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
8.81999969482422	QSARToolbox	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
9.456666667	AttenGpKa training set	1	0	c1ccc2c(c1)CC[NH2+]C2	c1ccc2c(c1)CCNC2	mol1375	c1ccc2c(c1)CCNC2
4.9	IUPAC digitized pKa	1	0	C[NH+]1CC(=O)c2ccccc2C1	CN1CC(=O)c2ccccc2C1	mol4344	CN1CC(=O)c2ccccc2C1
4.9	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.89	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.81	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.96	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.8	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.95	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.93	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
3.97	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.8899999	OCHEM	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.925	OCHEM	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.85	Baltruschat ChEMBL	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.94	Baltruschat ChEMBL	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
5.27	AttenGpKa training set	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
7.3	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.04	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.17	OCHEM	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.30000019073486	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.40000009536743	QSARToolbox	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
7.5	Novartis	1	0	[NH3+]c1ccc2ccccc2n1,Nc1ccc2ccccc2[nH+]1	Nc1ccc2ccccc2n1	mol2151	Nc1ccc2ccccc2n1
4.91	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
5.13	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.73	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.94	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.90999984741211	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.73000001907349	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.96	AttenGpKa training set	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
-0.57	AttenGpKa training set	2	1	[NH3+]c1c[nH+]c2ccccc2c1	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
5.42	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.69	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.27	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.46	Datawarrior	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97	Datawarrior	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.345	OCHEM	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.46000003814697	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97000002861023	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.170000001788139	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.30000019073486	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.42000007629395	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.26999998092651	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.73	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.59	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.91	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.63	Datawarrior	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.63	Datawarrior	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
6.61	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.6300001	OCHEM	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.52	OCHEM	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.62999999523163	QSARToolbox	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
5.63000011444092	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.48000001907349	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.59000015258789	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
5.44999980926514	QSARToolbox	1	0	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	Nc1ccc2ncccc2c1	mol4350	Nc1ccc2ncccc2c1
1.41	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]cccc2c1	[NH3+]c1ccc2ncccc2c1,Nc1ccc2[nH+]cccc2c1	mol4350	Nc1ccc2ncccc2c1
6.61	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.65	Datawarrior	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.6500001	OCHEM	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.6100001335144	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
-0.03	AttenGpKa training set	2	1	[NH3+]c1ccc2ccc[nH+]c2c1	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	mol4351	Nc1ccc2cccnc2c1
3.95	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.21	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.83	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.01	Datawarrior	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.0100002	OCHEM	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.0	OCHEM	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
4.03999996185303	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
0.72000002861023	QSARToolbox	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12
3.85999989509583	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.95000004768372	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.82999992370605	QSARToolbox	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
3.99	AttenGpKa training set	1	0	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	Nc1cccc2cccnc12	mol4352	Nc1cccc2cccnc12
-0.325	AttenGpKa training set	2	1	[NH3+]c1cccc2ccc[nH+]c12	[NH3+]c1cccc2cccnc12,Nc1cccc2ccc[nH+]c12	mol4352	Nc1cccc2cccnc12
8.23	IUPAC digitized pKa	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
8.22	Datawarrior	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
8.2200003	OCHEM	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
8.22000026702881	QSARToolbox	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
8.22999954223633	QSARToolbox	1	0	Nc1cc[nH+]c2cc(Cl)ccc12,[NH3+]c1ccnc2cc(Cl)ccc12	Nc1ccnc2cc(Cl)ccc12	mol4354	Nc1ccnc2cc(Cl)ccc12
6.91	IUPAC digitized pKa	1	0	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
10.71	IUPAC digitized pKa	0	-1	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.9099998	OCHEM	1	0	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
6.90999984741211	QSARToolbox	1	0	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
10.710000038147	QSARToolbox	0	-1	[NH3+]c1ccnc2c([O-])cccc12,Nc1ccnc2c(O)cccc12,Nc1cc[nH+]c2c([O-])cccc12	Nc1ccnc2c([O-])cccc12	mol4357	Nc1ccnc2c(O)cccc12
1.71000003814697	QSARToolbox	2	1	[NH3+]c1cc[nH+]c2c(O)cccc12	[NH3+]c1ccnc2c(O)cccc12,[NH3+]c1cc[nH+]c2c([O-])cccc12,Nc1cc[nH+]c2c(O)cccc12	mol4357	Nc1ccnc2c(O)cccc12
5.67	IUPAC digitized pKa	1	0	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
11.24	IUPAC digitized pKa	0	-1	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	Nc1ccc([O-])c2ncccc12	mol4358	Nc1ccc(O)c2ncccc12
5.6700001	OCHEM	1	0	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
5.67000007629395	QSARToolbox	1	0	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
11.2399997711182	QSARToolbox	0	-1	Nc1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2ncccc12,Nc1ccc([O-])c2[nH+]cccc12	Nc1ccc([O-])c2ncccc12	mol4358	Nc1ccc(O)c2ncccc12
1.82000005245209	QSARToolbox	2	1	[NH3+]c1ccc(O)c2[nH+]cccc12	Nc1ccc(O)c2[nH+]cccc12,[NH3+]c1ccc(O)c2ncccc12,[NH3+]c1ccc([O-])c2[nH+]cccc12	mol4358	Nc1ccc(O)c2ncccc12
8.93	IUPAC digitized pKa	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.94	Datawarrior	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.9399996	OCHEM	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.94999980926514	QSARToolbox	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
8.93000030517578	QSARToolbox	1	0	COc1ccc2[nH+]ccc(N)c2c1,COc1ccc2nccc([NH3+])c2c1	COc1ccc2nccc(N)c2c1	mol4359	COc1ccc2nccc(N)c2c1
3.38	IUPAC digitized pKa	1	0	COc1cc([NH3+])c2ncccc2c1,COc1cc(N)c2[nH+]cccc2c1	COc1cc(N)c2ncccc2c1	mol4360	COc1cc(N)c2ncccc2c1
9.42	IUPAC digitized pKa	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
9.44	Datawarrior	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
9.4399996	OCHEM	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
9.4399995803833	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
9.42000007629395	QSARToolbox	1	0	Cc1cc([NH3+])c2ccccc2n1,Cc1cc(N)c2ccccc2[nH+]1	Cc1cc(N)c2ccccc2n1	mol4361	Cc1cc(N)c2ccccc2n1
1.05	IUPAC digitized pKa	1	0	Brc1ccc2ccccc2[nH+]1	Brc1ccc2ccccc2n1	mol4363	Brc1ccc2ccccc2n1
1.5	QSARToolbox	1	0	Brc1ccc2ccccc2[nH+]1	Brc1ccc2ccccc2n1	mol4363	Brc1ccc2ccccc2n1
2.69	IUPAC digitized pKa	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
2.75	IUPAC digitized pKa	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
-0.44	Datawarrior	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
2.72	OCHEM	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
2.69000005722046	QSARToolbox	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
2.61	AttenGpKa training set	1	0	Brc1c[nH+]c2ccccc2c1	Brc1cnc2ccccc2c1	mol4364	Brc1cnc2ccccc2c1
3.62	IUPAC digitized pKa	1	0	Brc1cccc2[nH+]cccc12	Brc1cccc2ncccc12	mol4365	Brc1cccc2ncccc12
3.61999988555908	QSARToolbox	1	0	Brc1cccc2[nH+]cccc12	Brc1cccc2ncccc12	mol4365	Brc1cccc2ncccc12
3.91	IUPAC digitized pKa	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
3.87	Organic Oxygen Acids and Nitrogen Bases	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
3.91000008583069	QSARToolbox	1	0	Brc1ccc2[nH+]cccc2c1	Brc1ccc2ncccc2c1	mol4366	Brc1ccc2ncccc2c1
3.87	IUPAC digitized pKa	1	0	Brc1ccc2ccc[nH+]c2c1	Brc1ccc2cccnc2c1	mol4367	Brc1ccc2cccnc2c1
3.86999988555908	QSARToolbox	1	0	Brc1ccc2ccc[nH+]c2c1	Brc1ccc2cccnc2c1	mol4367	Brc1ccc2cccnc2c1
3.13	IUPAC digitized pKa	1	0	Brc1cccc2ccc[nH+]c12	Brc1cccc2cccnc12	mol4368	Brc1cccc2cccnc12
3.13000011444092	QSARToolbox	1	0	Brc1cccc2ccc[nH+]c12	Brc1cccc2cccnc12	mol4368	Brc1cccc2cccnc12
2.83	IUPAC digitized pKa	1	0	Clc1cc[nH+]c2ccc(Br)cc12	Clc1ccnc2ccc(Br)cc12	mol4369	Clc1ccnc2ccc(Br)cc12
2.82999992370605	QSARToolbox	1	0	Clc1cc[nH+]c2ccc(Br)cc12	Clc1ccnc2ccc(Br)cc12	mol4369	Clc1ccnc2ccc(Br)cc12
2.83	IUPAC digitized pKa	1	0	Clc1cc[nH+]c2cc(Br)ccc12	Clc1ccnc2cc(Br)ccc12	mol4370	Clc1ccnc2cc(Br)ccc12
2.82999992370605	QSARToolbox	1	0	Clc1cc[nH+]c2cc(Br)ccc12	Clc1ccnc2cc(Br)ccc12	mol4370	Clc1ccnc2cc(Br)ccc12
8.12	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
10.15	Datawarrior	1	0	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.1	Datawarrior	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.09000015258789	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
1.14999997615814	QSARToolbox	3	2	CC[NH+](CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
8.11999988555908	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Br)ccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2cc(Br)ccc12	mol4371	CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12
2.51	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12	O=S(=O)([O-])c1cc(Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c([O-])c2ncccc12	mol4372	O=S(=O)(O)c1cc(Br)c(O)c2ncccc12
6.7	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(Br)c([O-])c2ncccc12	mol4372	O=S(=O)(O)c1cc(Br)c(O)c2ncccc12
3.22	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12	O=S(=O)([O-])c1cc(Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c([O-])c2ncccc12	mol4372	O=S(=O)(O)c1cc(Br)c(O)c2ncccc12
6.93	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(Br)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(Br)c([O-])c2ncccc12	mol4372	O=S(=O)(O)c1cc(Br)c(O)c2ncccc12
8.85	IUPAC digitized pKa	1	0	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
5.13000011444092	QSARToolbox	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
10.7200002670288	QSARToolbox	0	-1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)[N-]CCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
6.84000015258789	QSARToolbox	1	0	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
1.91	AttenGpKa training set	2	1	CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol4373	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
4.98	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.87	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.45	IUPAC digitized pKa	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.91	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.9	IUPAC digitized pKa	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.92	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.97	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.49	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.79	Datawarrior	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.9699998	OCHEM	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.8	OCHEM	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96999979019165	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96000003814697	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.92000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.70000004768372	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
5.03999996185303	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.89999997615814	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
6.77	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.82	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.87	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
2.01	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.84	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
2.0	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.72	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.8	IUPAC digitized pKa	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.99	Datawarrior	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.9	Datawarrior	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.9899998	OCHEM	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
6.8	OCHEM	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
1.82000005245209	QSARToolbox	1	0	O=C(O)c1cccc2ccc[nH+]c12	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	mol4375	O=C(O)c1cccc2cccnc12
6.71	AttenGpKa training set	0	-1	O=C(O)c1cccc2cccnc12,O=C([O-])c1cccc2ccc[nH+]c12	O=C([O-])c1cccc2cccnc12	mol4375	O=C(O)c1cccc2cccnc12
2.63	IUPAC digitized pKa	1	0	Clc1c[nH+]c2ccccc2c1	Clc1cnc2ccccc2c1	mol4376	Clc1cnc2ccccc2c1
2.63000011444092	QSARToolbox	1	0	Clc1c[nH+]c2ccccc2c1	Clc1cnc2ccccc2c1	mol4376	Clc1cnc2ccccc2c1
3.72	IUPAC digitized pKa	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.68	IUPAC digitized pKa	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.7	OCHEM	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.72000002861023	QSARToolbox	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.6800000667572	QSARToolbox	1	0	Clc1cc[nH+]c2ccccc12	Clc1ccnc2ccccc12	mol4377	Clc1ccnc2ccccc12
3.65	IUPAC digitized pKa	1	0	Clc1cccc2[nH+]cccc12	Clc1cccc2ncccc12	mol4378	Clc1cccc2ncccc12
3.65000009536743	QSARToolbox	1	0	Clc1cccc2[nH+]cccc12	Clc1cccc2ncccc12	mol4378	Clc1cccc2ncccc12
3.99	IUPAC digitized pKa	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
4.1	IUPAC digitized pKa	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.27	IUPAC digitized pKa	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.85	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
4.045	OCHEM	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.99000000953674	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
4.09999990463257	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.26999998092651	QSARToolbox	1	0	Clc1ccc2[nH+]cccc2c1	Clc1ccc2ncccc2c1	mol4379	Clc1ccc2ncccc2c1
3.85	IUPAC digitized pKa	1	0	Clc1ccc2ccc[nH+]c2c1	Clc1ccc2cccnc2c1	mol4380	Clc1ccc2cccnc2c1
3.84999990463257	QSARToolbox	1	0	Clc1ccc2ccc[nH+]c2c1	Clc1ccc2cccnc2c1	mol4380	Clc1ccc2cccnc2c1
3.12	IUPAC digitized pKa	1	0	Clc1cccc2ccc[nH+]c12	Clc1cccc2cccnc12	mol4381	Clc1cccc2cccnc12
3.11999988555908	QSARToolbox	1	0	Clc1cccc2ccc[nH+]c12	Clc1cccc2cccnc12	mol4381	Clc1cccc2cccnc12
8.08	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
10.1	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.1	OCHEM	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
9.94	OCHEM	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
10.2	OCHEM	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.38	Baltruschat ChEMBL	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.41	Baltruschat ChEMBL	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
9.9	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.4	Baltruschat ChEMBL	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
10.27	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.5	Baltruschat ChEMBL	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
10.8	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
10.31	AttenGpKa training set	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
7.76	AttenGpKa training set	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	mol4382	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
8.54	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
10.18	Datawarrior	1	0	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
8.52	Datawarrior	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
10.1800003051758	QSARToolbox	1	0	CCN(CC)CCC[C@H](C)Nc1cc(C)[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(C)nc2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1cc(C)nc2cc(Cl)ccc12	mol4383	CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12
7.28	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)c[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12	mol4384	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12
7.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)c[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1c(C)cnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1c(C)c[nH+]c2cc(Cl)ccc12	mol4384	CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12
3.82	IUPAC digitized pKa	1	0	CCOc1ccc2[nH+]ccc(Cl)c2c1	CCOc1ccc2nccc(Cl)c2c1	mol4385	CCOc1ccc2nccc(Cl)c2c1
3.8199999332428	QSARToolbox	1	0	CCOc1ccc2[nH+]ccc(Cl)c2c1	CCOc1ccc2nccc(Cl)c2c1	mol4385	CCOc1ccc2nccc(Cl)c2c1
2.95	IUPAC digitized pKa	1	0	Fc1ccc2[nH+]ccc(Cl)c2c1	Fc1ccc2nccc(Cl)c2c1	mol4386	Fc1ccc2nccc(Cl)c2c1
2.95000004768372	QSARToolbox	1	0	Fc1ccc2[nH+]ccc(Cl)c2c1	Fc1ccc2nccc(Cl)c2c1	mol4386	Fc1ccc2nccc(Cl)c2c1
3.04	IUPAC digitized pKa	1	0	Fc1ccc2c(Cl)cc[nH+]c2c1	Fc1ccc2c(Cl)ccnc2c1	mol4387	Fc1ccc2c(Cl)ccnc2c1
3.40000009536743	QSARToolbox	1	0	Fc1ccc2c(Cl)cc[nH+]c2c1	Fc1ccc2c(Cl)ccnc2c1	mol4387	Fc1ccc2c(Cl)ccnc2c1
2.9	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2ncccc12	mol4388	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12
6.8	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(Cl)c([O-])c2ncccc12	mol4388	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12
2.91	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2ncccc12	mol4388	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12
6.91	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(Cl)c([O-])c2ncccc12	mol4388	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12
2.92	OCHEM	0	-1	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(Cl)c([O-])c2ncccc12	mol4388	O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12
3.93	IUPAC digitized pKa	1	0	COc1ccc2[nH+]ccc(Cl)c2c1	COc1ccc2nccc(Cl)c2c1	mol4389	COc1ccc2nccc(Cl)c2c1
3.9300000667572	QSARToolbox	1	0	COc1ccc2[nH+]ccc(Cl)c2c1	COc1ccc2nccc(Cl)c2c1	mol4389	COc1ccc2nccc(Cl)c2c1
4.32	IUPAC digitized pKa	1	0	COc1ccc2c(Cl)cc[nH+]c2c1	COc1ccc2c(Cl)ccnc2c1	mol4390	COc1ccc2c(Cl)ccnc2c1
4.32000017166138	QSARToolbox	1	0	COc1ccc2c(Cl)cc[nH+]c2c1	COc1ccc2c(Cl)ccnc2c1	mol4390	COc1ccc2c(Cl)ccnc2c1
3.96	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]ccc(Cl)c2c1	Cc1ccc2nccc(Cl)c2c1	mol4391	Cc1ccc2nccc(Cl)c2c1
3.96000003814697	QSARToolbox	1	0	Cc1ccc2[nH+]ccc(Cl)c2c1	Cc1ccc2nccc(Cl)c2c1	mol4391	Cc1ccc2nccc(Cl)c2c1
4.0	IUPAC digitized pKa	1	0	Cc1ccc2c(Cl)cc[nH+]c2c1	Cc1ccc2c(Cl)ccnc2c1	mol4392	Cc1ccc2c(Cl)ccnc2c1
9.4	IUPAC digitized pKa	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
9.45	Datawarrior	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
9.4499998	OCHEM	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
9.44999980926514	QSARToolbox	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
9.39999961853027	QSARToolbox	1	0	Nc1cc([NH3+])nc2ccccc12,Nc1cc([NH3+])c2ccccc2n1,Nc1cc(N)c2ccccc2[nH+]1	Nc1cc(N)c2ccccc2n1	mol4393	Nc1cc(N)c2ccccc2n1
2.81	IUPAC digitized pKa	1	0	Clc1ccc2[nH+]ccc(Cl)c2c1	Clc1ccc2nccc(Cl)c2c1	mol4395	Clc1ccc2nccc(Cl)c2c1
2.80999994277954	QSARToolbox	1	0	Clc1ccc2[nH+]ccc(Cl)c2c1	Clc1ccc2nccc(Cl)c2c1	mol4395	Clc1ccc2nccc(Cl)c2c1
2.8	IUPAC digitized pKa	1	0	Clc1ccc2c(Cl)cc[nH+]c2c1	Clc1ccc2c(Cl)ccnc2c1	mol4396	Clc1ccc2c(Cl)ccnc2c1
2.79999995231628	QSARToolbox	1	0	Clc1ccc2c(Cl)cc[nH+]c2c1	Clc1ccc2c(Cl)ccnc2c1	mol4396	Clc1ccc2c(Cl)ccnc2c1
1.89	IUPAC digitized pKa	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.62	IUPAC digitized pKa	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.89	IUPAC digitized pKa	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.51	Datawarrior	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.5100002	OCHEM	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.8900001	OCHEM	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.90000009536743	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.89000010490417	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.61999988555908	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
7.40000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
6.7	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	[O-]c1c(Cl)cc(Cl)c2cccnc12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
2.745	AttenGpKa training set	1	0	Oc1c(Cl)cc(Cl)c2ccc[nH+]c12	Oc1c(Cl)cc(Cl)c2cccnc12,[O-]c1c(Cl)cc(Cl)c2ccc[nH+]c12	mol1384	Oc1c(Cl)cc(Cl)c2cccnc12
10.25	IUPAC digitized pKa	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.8	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
9.1	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.94	Datawarrior	2	1	CC[NH+](CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCC[NH2+]c1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
9.5950003	OCHEM	1	0	CCN(CC)CCCCNc1cc[nH+]c2ccccc12,CC[NH+](CC)CCCCNc1ccnc2ccccc12,CCN(CC)CCCC[NH2+]c1ccnc2ccccc12	CCN(CC)CCCCNc1ccnc2ccccc12	mol4397	CCN(CC)CCCCNc1ccnc2ccccc12
8.95	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
7.9	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
8.1	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
8.0	Datawarrior	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
8.4750004	OCHEM	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
8.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
7.90000009536743	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
9.42	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	CCN(CC)CCNc1ccnc2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
7.964	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCNc1cc[nH+]c2ccccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2ccccc12	CC[NH+](CC)CCNc1ccnc2ccccc12,CCN(CC)CC[NH2+]c1ccnc2ccccc12,CCN(CC)CCNc1cc[nH+]c2ccccc12	mol4398	CCN(CC)CCNc1ccnc2ccccc12
10.25	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.85	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
9.05	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.82	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
10.22	Datawarrior	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.81	Datawarrior	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
9.5150003	OCHEM	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.85000038146973	QSARToolbox	2	1	CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccccc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccccc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccccc12	mol4399	CCN(CC)CCCC(C)Nc1ccnc2ccccc12
8.73	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
10.2	OCHEM	1	0	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CCN(CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
8.72999954223633	QSARToolbox	2	1	CCN(CC)CCC[C@@H](C)[NH2+]c1cc[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)[NH2+]c1ccnc2ccc(OC)cc12,CCN(CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12	mol4400	CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12
10.2	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.48	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.49	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
10.13	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.39	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
10.35	Datawarrior	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
-1.33	Datawarrior	3	2	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.63	Datawarrior	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.48000001907349	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
3.49000000953674	QSARToolbox	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
8.7	AttenGpKa training set	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1cc(OC)cc2cccnc12,CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2ccc[nH+]c12,CC[NH+](CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCN(CC)CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol4401	CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12
2.9	IUPAC digitized pKa	2	1	CC[NH+](CC)Cc1ccc2ccc[nH+]c2c1O	CC[NH+](CC)Cc1ccc2ccc[nH+]c2c1[O-],CCN(CC)Cc1ccc2ccc[nH+]c2c1O,CC[NH+](CC)Cc1ccc2cccnc2c1O	mol1386	CCN(CC)Cc1ccc2cccnc2c1O
7.2	IUPAC digitized pKa	1	0	CC[NH+](CC)Cc1ccc2ccc[nH+]c2c1[O-],CCN(CC)Cc1ccc2ccc[nH+]c2c1O,CC[NH+](CC)Cc1ccc2cccnc2c1O	CCN(CC)Cc1ccc2ccc[nH+]c2c1[O-],CCN(CC)Cc1ccc2cccnc2c1O,CC[NH+](CC)Cc1ccc2cccnc2c1[O-]	mol1386	CCN(CC)Cc1ccc2cccnc2c1O
11.3	IUPAC digitized pKa	0	-1	CCN(CC)Cc1ccc2ccc[nH+]c2c1[O-],CCN(CC)Cc1ccc2cccnc2c1O,CC[NH+](CC)Cc1ccc2cccnc2c1[O-]	CCN(CC)Cc1ccc2cccnc2c1[O-]	mol1386	CCN(CC)Cc1ccc2cccnc2c1O
10.0	IUPAC digitized pKa	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.55	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.75	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
8.65	Datawarrior	2	1	CC[NH+](CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1cc[nH+]c2ccccc12	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
9.3249998	OCHEM	1	0	CCN(CC)CCCNc1cc[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1ccnc2ccccc12,CC[NH+](CC)CCCNc1ccnc2ccccc12	CCN(CC)CCCNc1ccnc2ccccc12	mol4402	CCN(CC)CCCNc1ccnc2ccccc12
12.4	IUPAC digitized pKa	1	0	Cn1ccc(=[NH2+])c2ccccc21	Cn1ccc(=N)c2ccccc21	mol4403	Cn1ccc(=N)c2ccccc21
2.36	IUPAC digitized pKa	1	0	Cn1ccc(=[OH+])c2ccccc21	Cn1ccc(=O)c2ccccc21	mol4405	Cn1ccc(=O)c2ccccc21
2.3599999	OCHEM	1	0	Cn1ccc(=[OH+])c2ccccc21	Cn1ccc(=O)c2ccccc21	mol4405	Cn1ccc(=O)c2ccccc21
2.35999989509583	QSARToolbox	1	0	Cn1ccc(=[OH+])c2ccccc21	Cn1ccc(=O)c2ccccc21	mol4405	Cn1ccc(=O)c2ccccc21
6.09	IUPAC digitized pKa	1	0	Cn1cccc2c(=[OH+])cccc1-2	Cn1cccc2c(=O)cccc1-2	mol4406	Cn1cccc2c(=O)cccc1-2
5.53	IUPAC digitized pKa	1	0	Cn1cccc2ccc(=[OH+])cc1-2	Cn1cccc2ccc(=O)cc1-2	mol4407	Cn1cccc2ccc(=O)cc1-2
0.56	IUPAC digitized pKa	1	0	Cn1ccc(=[SH+])c2ccccc21	Cn1ccc(=S)c2ccccc21	mol4409	Cn1ccc(=S)c2ccccc21
5.9	IUPAC digitized pKa	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
5.86	Datawarrior	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
0.76	Datawarrior	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
0.75999999	OCHEM	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
5.8600001335144	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
0.759999990463257	QSARToolbox	1	0	Oc1cc(O)c2ccccc2[nH+]1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	mol4410	Oc1cc(O)c2ccccc2n1
5.90000009536743	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c2ccccc12,Oc1cc(O)c2ccccc2n1	[O-]c1cc(O)c2ccccc2n1,[O-]c1cc(O)nc2ccccc12	mol4410	Oc1cc(O)c2ccccc2n1
4.94	IUPAC digitized pKa	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
4.93	Datawarrior	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
4.9299998	OCHEM	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
9.0600004196167	QSARToolbox	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
4.94000005722046	QSARToolbox	1	0	Cc1cc2ccccc2[nH+]c1C	Cc1cc2ccccc2nc1C	mol4411	Cc1cc2ccccc2nc1C
5.12	IUPAC digitized pKa	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
5.11	Datawarrior	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
5.1100001	OCHEM	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
8.88000011444092	QSARToolbox	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
5.11999988555908	QSARToolbox	1	0	Cc1cc(C)c2ccccc2[nH+]1	Cc1cc(C)c2ccccc2n1	mol4412	Cc1cc(C)c2ccccc2n1
6.1	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.46	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.85	Datawarrior	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.8499999	OCHEM	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.78	OCHEM	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
6.0	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
6.09999990463257	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
8.53999996185303	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.46000003814697	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ccc2c1	Cc1ccc2nc(C)ccc2c1	mol4413	Cc1ccc2nc(C)ccc2c1
5.02	IUPAC digitized pKa	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
5.01	Datawarrior	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
5.0100002	OCHEM	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
8.97999954223633	QSARToolbox	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
5.19999980926514	QSARToolbox	1	0	Cc1ccc2ccc(C)[nH+]c2c1	Cc1ccc2ccc(C)nc2c1	mol4414	Cc1ccc2ccc(C)nc2c1
4.11	IUPAC digitized pKa	1	0	Cc1ccc2cccc(C)c2[nH+]1	Cc1ccc2cccc(C)c2n1	mol4415	Cc1ccc2cccc(C)c2n1
4.1	Datawarrior	1	0	Cc1ccc2cccc(C)c2[nH+]1	Cc1ccc2cccc(C)c2n1	mol4415	Cc1ccc2cccc(C)c2n1
4.0999999	OCHEM	1	0	Cc1ccc2cccc(C)c2[nH+]1	Cc1ccc2cccc(C)c2n1	mol4415	Cc1ccc2cccc(C)c2n1
2.4	IUPAC digitized pKa	2	1	C[NH+](C)Cc1ccc2ccc[nH+]c2c1O	C[NH+](C)Cc1ccc2cccnc2c1O,C[NH+](C)Cc1ccc2ccc[nH+]c2c1[O-],CN(C)Cc1ccc2ccc[nH+]c2c1O	mol1388	CN(C)Cc1ccc2cccnc2c1O
7.8	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccc2cccnc2c1O,C[NH+](C)Cc1ccc2ccc[nH+]c2c1[O-],CN(C)Cc1ccc2ccc[nH+]c2c1O	C[NH+](C)Cc1ccc2cccnc2c1[O-],CN(C)Cc1ccc2cccnc2c1O,CN(C)Cc1ccc2ccc[nH+]c2c1[O-]	mol1388	CN(C)Cc1ccc2cccnc2c1O
11.0	IUPAC digitized pKa	0	-1	C[NH+](C)Cc1ccc2cccnc2c1[O-],CN(C)Cc1ccc2cccnc2c1O,CN(C)Cc1ccc2ccc[nH+]c2c1[O-]	CN(C)Cc1ccc2cccnc2c1[O-]	mol1388	CN(C)Cc1ccc2cccnc2c1O
2.64	IUPAC digitized pKa	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.75	IUPAC digitized pKa	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.695	OCHEM	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.36	Baltruschat ChEMBL	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.64000010490417	QSARToolbox	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
2.46	AttenGpKa training set	1	0	Fc1c[nH+]c2ccccc2c1	Fc1cnc2ccccc2c1	mol4416	Fc1cnc2ccccc2c1
3.95	IUPAC digitized pKa	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.96	IUPAC digitized pKa	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.955	OCHEM	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.68	Baltruschat ChEMBL	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.95000004768372	QSARToolbox	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.96000003814697	QSARToolbox	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
3.78	AttenGpKa training set	1	0	Fc1cccc2[nH+]cccc12	Fc1cccc2ncccc12	mol4417	Fc1cccc2ncccc12
4.31	IUPAC digitized pKa	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.25	IUPAC digitized pKa	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.28	OCHEM	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.0	Baltruschat ChEMBL	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.30999994277954	QSARToolbox	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.1	AttenGpKa training set	1	0	Fc1ccc2[nH+]cccc2c1	Fc1ccc2ncccc2c1	mol4418	Fc1ccc2ncccc2c1
4.31	IUPAC digitized pKa	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
4.04	Baltruschat ChEMBL	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
4.30999994277954	QSARToolbox	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
4.14	AttenGpKa training set	1	0	Fc1ccc2ccc[nH+]c2c1	Fc1ccc2cccnc2c1	mol4419	Fc1ccc2cccnc2c1
3.34	IUPAC digitized pKa	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.41	IUPAC digitized pKa	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.375	OCHEM	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.1	Baltruschat ChEMBL	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.33999991416931	QSARToolbox	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.41000008583069	QSARToolbox	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
3.37	AttenGpKa training set	1	0	Fc1cccc2ccc[nH+]c12	Fc1cccc2cccnc12	mol4420	Fc1cccc2cccnc12
11.76	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
11.74	Datawarrior	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
0.31	Datawarrior	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
11.7399997711182	QSARToolbox	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
0.310000002384186	QSARToolbox	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
-0.310000002384186	QSARToolbox	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
11.7600002288818	QSARToolbox	0	-1	Oc1ccc2ccccc2n1	[O-]c1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
-0.31	AttenGpKa training set	1	0	Oc1ccc2ccccc2[nH+]1	Oc1ccc2ccccc2n1	mol1390	Oc1ccc2ccccc2n1
4.28	IUPAC digitized pKa	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.08	IUPAC digitized pKa	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.18	IUPAC digitized pKa	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.09	IUPAC digitized pKa	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.06	Datawarrior	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.3	Datawarrior	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.0600004	OCHEM	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.3000002	OCHEM	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.0600004196167	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.30000019073486	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.28000020980835	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.17999982833862	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.80000019073486	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.89999961853027	QSARToolbox	0	-1	Oc1cnc2ccccc2c1,[O-]c1c[nH+]c2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
2.23	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.28	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.21	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.34	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.06	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.25	Datawarrior	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.27	Datawarrior	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.23000001907349	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.21000003814697	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.33999991416931	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.2799997329712	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.6000003814697	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.26999998092651	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
5.18	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.56	IUPAC digitized pKa	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.54	Datawarrior	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.2	Datawarrior	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.02	Organic Oxygen Acids and Nitrogen Bases	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.017	OCHEM	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.1999998	OCHEM	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.53999996185303	QSARToolbox	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.19999980926514	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.17999982833862	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.5600004196167	QSARToolbox	0	-1	[O-]c1cccc2[nH+]cccc12,Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.15	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.9	IUPAC digitized pKa	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.82	Datawarrior	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.26	Datawarrior	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.8199997	OCHEM	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.2600002	OCHEM	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.88000011444092	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.77000045776367	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.17000007629395	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.3600001335144	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.15000009536743	QSARToolbox	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.17	AttenGpKa training set	1	0	Oc1ccc2[nH+]cccc2c1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
8.88	AttenGpKa training set	0	-1	[O-]c1ccc2[nH+]cccc2c1,Oc1ccc2ncccc2c1	[O-]c1ccc2ncccc2c1	mol1393	Oc1ccc2ncccc2c1
5.46	IUPAC digitized pKa	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.87	IUPAC digitized pKa	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.85	Datawarrior	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.48	Datawarrior	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.8500004	OCHEM	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.85000038146973	QSARToolbox	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.48000001907349	QSARToolbox	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.46000003814697	QSARToolbox	1	0	Oc1ccc2ccc[nH+]c2c1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
8.86999988555908	QSARToolbox	0	-1	[O-]c1ccc2ccc[nH+]c2c1,Oc1ccc2cccnc2c1	[O-]c1ccc2cccnc2c1	mol1394	Oc1ccc2cccnc2c1
5.017	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.812	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.91	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.814	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.11	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.91	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.09	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.82	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.71	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.88	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.89	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.13	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.01	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.0	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.7	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.1	IUPAC digitized pKa	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.9	IUPAC digitized pKa	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.77	Datawarrior	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.02	Datawarrior	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.7700005	OCHEM	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.81	OCHEM	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.8100004196167	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.01999998092651	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.81999969482422	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.63000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.88000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.13000011444092	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
4.90999984741211	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.09000015258789	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.89000034332275	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.07000017166138	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.65999984741211	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
9.88000011444092	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
4.90000009536743	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
10.0	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
6.5	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.17000007629395	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.03000020980835	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.8129997253418	QSARToolbox	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
1.37000000476837	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
1.37999999523163	QSARToolbox	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
9.68	AttenGpKa training set	0	-1	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	[O-]c1cccc2cccnc12	mol2567	Oc1cccc2cccnc12
5.04	AttenGpKa training set	1	0	Oc1cccc2ccc[nH+]c12	Oc1cccc2cccnc12,[O-]c1cccc2ccc[nH+]c12	mol2567	Oc1cccc2cccnc12
5.87	IUPAC digitized pKa	1	0	Cc1cc2cccc(O)c2[nH+]c1C	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	mol1395	Cc1cc2cccc(O)c2nc1C
10.2	IUPAC digitized pKa	0	-1	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	Cc1cc2cccc([O-])c2nc1C	mol1395	Cc1cc2cccc(O)c2nc1C
5.86	Datawarrior	1	0	Cc1cc2cccc(O)c2[nH+]c1C	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	mol1395	Cc1cc2cccc(O)c2nc1C
5.8600001	OCHEM	1	0	Cc1cc2cccc(O)c2[nH+]c1C	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	mol1395	Cc1cc2cccc(O)c2nc1C
10.1999998092651	QSARToolbox	0	-1	Cc1cc2cccc(O)c2nc1C,Cc1cc2cccc([O-])c2[nH+]c1C	Cc1cc2cccc([O-])c2nc1C	mol1395	Cc1cc2cccc(O)c2nc1C
6.2	IUPAC digitized pKa	1	0	Cc1cc(C)c2cccc(O)c2[nH+]1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
10.6	IUPAC digitized pKa	0	-1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	Cc1cc(C)c2cccc([O-])c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
6.1999998	OCHEM	1	0	Cc1cc(C)c2cccc(O)c2[nH+]1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
10.6000003814697	QSARToolbox	0	-1	Cc1cc(C)c2cccc([O-])c2[nH+]1,Cc1cc(C)c2cccc(O)c2n1	Cc1cc(C)c2cccc([O-])c2n1	mol4421	Cc1cc(C)c2cccc(O)c2n1
5.8	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(O)cccc2c1C	Cc1cnc2c(O)cccc2c1C,Cc1c[nH+]c2c([O-])cccc2c1C	mol2566	Cc1cnc2c(O)cccc2c1C
10.05	IUPAC digitized pKa	0	-1	Cc1cnc2c(O)cccc2c1C,Cc1c[nH+]c2c([O-])cccc2c1C	Cc1cnc2c([O-])cccc2c1C	mol2566	Cc1cnc2c(O)cccc2c1C
5.8000002	OCHEM	1	0	Cc1c[nH+]c2c(O)cccc2c1C	Cc1cnc2c(O)cccc2c1C,Cc1c[nH+]c2c([O-])cccc2c1C	mol2566	Cc1cnc2c(O)cccc2c1C
2.514	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.417	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.61	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.768	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.42	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.267	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.45	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.15	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.22	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
6.9	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.5	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.11	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.41	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.1	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.96	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
6.46	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.51	OCHEM	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.50999999046326	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.26999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.42000007629395	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.42000007629395	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.51399993896484	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.41699981689453	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.505	AttenGpKa training set	0	-1	O=S(=O)(O)c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
5.55	IUPAC digitized pKa	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.31	IUPAC digitized pKa	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.608	IUPAC digitized pKa	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.161	IUPAC digitized pKa	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.08	Datawarrior	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.63	Datawarrior	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.6300001	OCHEM	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.3	OCHEM	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.3000001907349	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
8.4399995803833	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
9.73999977111816	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.65000009536743	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.73999977111816	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.1499996185303	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.1599998474121	QSARToolbox	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.51000022888184	QSARToolbox	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
10.35666667	AttenGpKa training set	0	-1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	Cc1ccc2cccc([O-])c2n1	mol1879	Cc1ccc2cccc(O)c2n1
5.62	AttenGpKa training set	1	0	Cc1ccc2cccc(O)c2[nH+]1	Cc1ccc2cccc([O-])c2[nH+]1,Cc1ccc2cccc(O)c2n1	mol1879	Cc1ccc2cccc(O)c2n1
4.94	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(O)cccc2c1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
9.75	IUPAC digitized pKa	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
4.93	Datawarrior	1	0	Cc1c[nH+]c2c(O)cccc2c1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
4.9299998	OCHEM	1	0	Cc1c[nH+]c2c(O)cccc2c1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
9.74	OCHEM	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
9.0600004196167	QSARToolbox	0	-1	Cc1c[nH+]c2c([O-])cccc2c1,Cc1cnc2c(O)cccc2c1	Cc1cnc2c([O-])cccc2c1	mol2154	Cc1cnc2c(O)cccc2c1
5.56	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2c(O)cccc12	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	mol1389	Cc1ccnc2c(O)cccc12
9.99	IUPAC digitized pKa	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
8.44	Datawarrior	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
8.4399996	OCHEM	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
10.0	OCHEM	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
8.4399995803833	QSARToolbox	0	-1	Cc1cc[nH+]c2c([O-])cccc12,Cc1ccnc2c(O)cccc12	Cc1ccnc2c([O-])cccc12	mol1389	Cc1ccnc2c(O)cccc12
4.2	IUPAC digitized pKa	0	-1	Cc1cc([O-])c2[nH+]cccc2c1S(=O)(=O)O,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,Cc1cc(O)c2[nH+]cccc2c1S(=O)(=O)[O-]	Cc1cc([O-])c2ncccc2c1S(=O)(=O)O,Cc1cc(O)c2ncccc2c1S(=O)(=O)[O-],Cc1cc([O-])c2[nH+]cccc2c1S(=O)(=O)[O-]	mol4423	Cc1cc(O)c2ncccc2c1S(=O)(=O)O
8.7	IUPAC digitized pKa	-1	-2	Cc1cc([O-])c2ncccc2c1S(=O)(=O)O,Cc1cc(O)c2ncccc2c1S(=O)(=O)[O-],Cc1cc([O-])c2[nH+]cccc2c1S(=O)(=O)[O-]	Cc1cc([O-])c2ncccc2c1S(=O)(=O)[O-]	mol4423	Cc1cc(O)c2ncccc2c1S(=O)(=O)O
3.41	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
7.82	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
3.14	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
7.494	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
2.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
7.254	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	mol4424	O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
1.95	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.75	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
1.93	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.919	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
1.94	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.605	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
1.94000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
1.95000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
0.4	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
5.62	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1O	O=[N+]([O-])c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol4426	O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O
3.65	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
8.18	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
3.41	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
7.845	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
3.27	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
7.61	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
3.34	OCHEM	0	-1	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
2.9300000667572	QSARToolbox	1	0	O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccc2)c([O-])c2[nH+]cccc12	mol4427	O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12
1.7	IUPAC digitized pKa	2	1	Oc1c(C[NH+]2CCCCC2)ccc2ccc[nH+]c12	[O-]c1c(C[NH+]2CCCCC2)ccc2ccc[nH+]c12,Oc1c(CN2CCCCC2)ccc2ccc[nH+]c12,Oc1c(C[NH+]2CCCCC2)ccc2cccnc12	mol2467	Oc1c(CN2CCCCC2)ccc2cccnc12
6.6	IUPAC digitized pKa	1	0	[O-]c1c(C[NH+]2CCCCC2)ccc2ccc[nH+]c12,Oc1c(CN2CCCCC2)ccc2ccc[nH+]c12,Oc1c(C[NH+]2CCCCC2)ccc2cccnc12	[O-]c1c(CN2CCCCC2)ccc2ccc[nH+]c12,[O-]c1c(C[NH+]2CCCCC2)ccc2cccnc12,Oc1c(CN2CCCCC2)ccc2cccnc12	mol2467	Oc1c(CN2CCCCC2)ccc2cccnc12
10.9	IUPAC digitized pKa	0	-1	[O-]c1c(CN2CCCCC2)ccc2ccc[nH+]c12,[O-]c1c(C[NH+]2CCCCC2)ccc2cccnc12,Oc1c(CN2CCCCC2)ccc2cccnc12	[O-]c1c(CN2CCCCC2)ccc2cccnc12	mol2467	Oc1c(CN2CCCCC2)ccc2cccnc12
9.3	IUPAC digitized pKa	0	-1	COc1ccc2nccc(C[C@H]3CCCCN3O)c2c1,COc1ccc2[nH+]ccc(C[C@H]3CCCCN3[O-])c2c1	COc1ccc2nccc(C[C@H]3CCCCN3[O-])c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1
4.36	IUPAC digitized pKa	2	1	COc1ccc2[nH+]ccc(C[C@H]3CCCC[NH+]3O)c2c1	COc1ccc2nccc(C[C@H]3CCCC[NH+]3O)c2c1,COc1ccc2[nH+]ccc(C[C@H]3CCCCN3O)c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1
4.34	IUPAC digitized pKa	2	1	COc1ccc2[nH+]ccc(C[C@H]3CCCC[NH+]3O)c2c1	COc1ccc2nccc(C[C@H]3CCCC[NH+]3O)c2c1,COc1ccc2[nH+]ccc(C[C@H]3CCCCN3O)c2c1	mol4428	COc1ccc2nccc(CC3CCCCN3O)c2c1
2.6	IUPAC digitized pKa	1	0	Oc1cc(C(F)(F)F)cc2ccc[nH+]c12	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
10.1	IUPAC digitized pKa	0	-1	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	[O-]c1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
2.59999990463257	QSARToolbox	1	0	Oc1cc(C(F)(F)F)cc2ccc[nH+]c12	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
1.10000002384186	QSARToolbox	1	0	Oc1cc(C(F)(F)F)cc2ccc[nH+]c12	[O-]c1cc(C(F)(F)F)cc2ccc[nH+]c12,Oc1cc(C(F)(F)F)cc2cccnc12	mol2468	Oc1cc(C(F)(F)F)cc2cccnc12
2.4	IUPAC digitized pKa	1	0	Oc1c(C(F)(F)F)ccc2ccc[nH+]c12	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
9.08	IUPAC digitized pKa	0	-1	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	[O-]c1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
9.1	OCHEM	0	-1	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	[O-]c1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
2.40000009536743	QSARToolbox	1	0	Oc1c(C(F)(F)F)ccc2ccc[nH+]c12	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
9.80000019073486	QSARToolbox	0	-1	[O-]c1c(C(F)(F)F)ccc2ccc[nH+]c12,Oc1c(C(F)(F)F)ccc2cccnc12	[O-]c1c(C(F)(F)F)ccc2cccnc12	mol2155	Oc1c(C(F)(F)F)ccc2cccnc12
8.29	IUPAC digitized pKa	1	0	COc1cc([NH2+][C@H](C)CCCNC(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCC[NH2+]C(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCNC(C)C)c2[nH+]cccc2c1	COc1cc(N[C@H](C)CCCNC(C)C)c2ncccc2c1	mol4430	COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1
8.13	IUPAC digitized pKa	1	0	COc1cc(NCCCC[C@@H](C)NC(C)C)c2[nH+]cccc2c1,COc1cc(NCCCC[C@@H](C)[NH2+]C(C)C)c2ncccc2c1,COc1cc([NH2+]CCCC[C@@H](C)NC(C)C)c2ncccc2c1	COc1cc(NCCCC[C@@H](C)NC(C)C)c2ncccc2c1	mol4431	COc1cc(NCCCCC(C)NC(C)C)c2ncccc2c1
8.22	IUPAC digitized pKa	1	0	COc1cc(NCCCCC[NH2+]C(C)C)c2ncccc2c1,COc1cc(NCCCCCNC(C)C)c2[nH+]cccc2c1,COc1cc([NH2+]CCCCCNC(C)C)c2ncccc2c1	COc1cc(NCCCCCNC(C)C)c2ncccc2c1	mol4432	COc1cc(NCCCCCNC(C)C)c2ncccc2c1
10.25	IUPAC digitized pKa	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
10.21	Datawarrior	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
-1.44	Datawarrior	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
-1.4400001	OCHEM	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
10.210000038147	QSARToolbox	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
-1.44000005722046	QSARToolbox	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
1.25	QSARToolbox	1	0	Sc1ccc2ccccc2[nH+]1	Sc1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
10.22	AttenGpKa training set	0	-1	Sc1ccc2ccccc2n1	[S-]c1ccc2ccccc2n1	mol4433	Sc1ccc2ccccc2n1
2.29	IUPAC digitized pKa	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.17	IUPAC digitized pKa	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.13	Datawarrior	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.33	Datawarrior	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.1300001	OCHEM	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.3299999	OCHEM	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.32999992370605	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.28999996185303	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.17000007629395	QSARToolbox	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
8.87	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.83	Datawarrior	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.77	Datawarrior	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.76999998	OCHEM	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.8299999	OCHEM	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
0.769999980926514	QSARToolbox	1	0	Sc1cc[nH+]c2ccccc12	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
8.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]c2ccccc12,Sc1ccnc2ccccc12	[S-]c1ccnc2ccccc12	mol4435	Sc1ccnc2ccccc12
3.91	IUPAC digitized pKa	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
6.5	IUPAC digitized pKa	0	-1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	[S-]c1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.95	Datawarrior	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.95000004768372	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.91000008583069	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
2.01	IUPAC digitized pKa	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.33	IUPAC digitized pKa	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.16	IUPAC digitized pKa	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.38	IUPAC digitized pKa	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.02	IUPAC digitized pKa	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.48	IUPAC digitized pKa	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.45	IUPAC digitized pKa	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.0	IUPAC digitized pKa	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.4	IUPAC digitized pKa	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.11	IUPAC digitized pKa	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.29	Datawarrior	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.05	Datawarrior	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
2.04999995231628	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.28999996185303	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.09999990463257	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
2.16000008583069	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
2.20000004768372	QSARToolbox	1	0	Sc1cccc2ccc[nH+]c12	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	mol4438	Sc1cccc2cccnc12
8.32999992370606	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.38000011444092	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
8.47999954223633	QSARToolbox	0	-1	Sc1cccc2cccnc12,[S-]c1cccc2ccc[nH+]c12	[S-]c1cccc2cccnc12	mol4438	Sc1cccc2cccnc12
2.36	IUPAC digitized pKa	1	0	C[NH+]1CC(S)=Cc2ccccc21	CN1CC(S)=Cc2ccccc21,C[NH+]1CC([S-])=Cc2ccccc21	mol4439	CN1CC(S)=Cc2ccccc21
3.18	IUPAC digitized pKa	1	0	C[NH+]1CC=Cc2c(S)cccc21	C[NH+]1CC=Cc2c([S-])cccc21,CN1CC=Cc2c(S)cccc21	mol4440	CN1CC=Cc2c(S)cccc21
4.08	IUPAC digitized pKa	1	0	C[NH+]1CC=Cc2cc(S)ccc21	C[NH+]1CC=Cc2cc([S-])ccc21,CN1CC=Cc2cc(S)ccc21	mol4441	CN1CC=Cc2cc(S)ccc21
3.16	IUPAC digitized pKa	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.17	Datawarrior	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.1700001	OCHEM	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.17000007629395	QSARToolbox	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
3.16000008583069	QSARToolbox	1	0	COc1ccc2ccccc2[nH+]1	COc1ccc2ccccc2n1	mol4442	COc1ccc2ccccc2n1
6.45	IUPAC digitized pKa	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
6.4499998	OCHEM	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
6.44999980926514	QSARToolbox	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
6.65	AttenGpKa training set	1	0	COc1cc[nH+]c2ccccc12	COc1ccnc2ccccc12	mol4443	COc1ccnc2ccccc12
5.03	IUPAC digitized pKa	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05	Datawarrior	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.0500002	OCHEM	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05999994277954	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.30000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.045	AttenGpKa training set	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.01	IUPAC digitized pKa	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.88	Datawarrior	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.8800001	OCHEM	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
5.0	OCHEM	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
4.75	QSARToolbox	1	0	COc1cccc2ccc[nH+]c12	COc1cccc2cccnc12	mol4445	COc1cccc2cccnc12
5.7	IUPAC digitized pKa	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
5.69	Datawarrior	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
5.6900001	OCHEM	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
8.30000019073486	QSARToolbox	1	0	COc1cccc2ccc(C)[nH+]c12	COc1cccc2ccc(C)nc12	mol4446	COc1cccc2ccc(C)nc12
1.748	IUPAC digitized pKa	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.761	IUPAC digitized pKa	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.75	Datawarrior	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.7545	OCHEM	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.74800002574921	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
1.7610000371933	QSARToolbox	1	0	COC(=O)c1ccc2ccccc2[nH+]1	COC(=O)c1ccc2ccccc2n1	mol4447	COC(=O)c1ccc2ccccc2n1
3.8	IUPAC digitized pKa	1	0	COC(=O)c1ccc2[nH+]cccc2c1	COC(=O)c1ccc2ncccc2c1	mol4448	COC(=O)c1ccc2ncccc2c1
3.79999995231628	QSARToolbox	1	0	COC(=O)c1ccc2[nH+]cccc2c1	COC(=O)c1ccc2ncccc2c1	mol4448	COC(=O)c1ccc2ncccc2c1
5.71	IUPAC digitized pKa	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.83	IUPAC digitized pKa	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.42	IUPAC digitized pKa	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.69	IUPAC digitized pKa	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.6900001	OCHEM	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.7	OCHEM	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.82999992370606	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.69999980926514	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.57999992370606	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.26000022888184	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
8.35000038146973	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.44999980926514	QSARToolbox	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.56	AttenGpKa training set	1	0	Cc1ccc2ccccc2[nH+]1	Cc1ccc2ccccc2n1	mol4449	Cc1ccc2ccccc2n1
5.17	IUPAC digitized pKa	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.14	IUPAC digitized pKa	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
4.54	IUPAC digitized pKa	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.15	Datawarrior	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.1500001	OCHEM	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.155	OCHEM	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.17000007629395	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
8.85999965667725	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
4.80999994277954	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.1399998664856	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
4.53999996185303	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2c1	Cc1cnc2ccccc2c1	mol4450	Cc1cnc2ccccc2c1
5.67	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.2	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.59	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.51	Datawarrior	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.5100002	OCHEM	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.63	OCHEM	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.67000007629395	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
8.80000019073486	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.30000019073486	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.19999980926514	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.59000015258789	QSARToolbox	1	0	Cc1cc[nH+]c2ccccc12	Cc1ccnc2ccccc12	mol4451	Cc1ccnc2ccccc12
5.2	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
4.62	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
5.0	Datawarrior	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
4.91	OCHEM	1	0	Cc1cccc2[nH+]cccc12	Cc1cccc2ncccc12	mol4452	Cc1cccc2ncccc12
5.22	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
4.92	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.15	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.1	Datawarrior	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.34	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.0999999	OCHEM	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.185	OCHEM	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.21999979019165	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
4.88000011444092	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
9.07999992370606	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
4.92000007629395	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.15000009536743	QSARToolbox	1	0	Cc1ccc2[nH+]cccc2c1	Cc1ccc2ncccc2c1	mol4453	Cc1ccc2ncccc2c1
5.34	IUPAC digitized pKa	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.08	IUPAC digitized pKa	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.29	IUPAC digitized pKa	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
8.72	IUPAC digitized pKa	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.25	Datawarrior	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.315	OCHEM	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
8.92000007629395	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
4.98999977111816	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.34000015258789	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.80000019073486	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.28999996185303	QSARToolbox	1	0	Cc1ccc2ccc[nH+]c2c1	Cc1ccc2cccnc2c1	mol4454	Cc1ccc2cccnc2c1
5.05	IUPAC digitized pKa	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.6	IUPAC digitized pKa	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.91	IUPAC digitized pKa	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.87	Datawarrior	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.8699999	OCHEM	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.98	OCHEM	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
4.7	AttenGpKa training set	1	0	Cc1cccc2ccc[nH+]c12	Cc1cccc2cccnc12	mol4455	Cc1cccc2cccnc12
3.67	IUPAC digitized pKa	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
3.71	Datawarrior	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
3.71000003814697	QSARToolbox	1	0	CSc1ccc2ccccc2[nH+]1	CSc1ccc2ccccc2n1	mol4456	CSc1ccc2ccccc2n1
3.84	IUPAC digitized pKa	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
3.88	Datawarrior	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
3.8800001	OCHEM	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
3.88000011444092	QSARToolbox	1	0	CSc1c[nH+]c2ccccc2c1	CSc1cnc2ccccc2c1	mol4457	CSc1cnc2ccccc2c1
5.85	IUPAC digitized pKa	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
5.81	Datawarrior	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
5.8099999	OCHEM	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
5.80999994277954	QSARToolbox	1	0	CSc1cc[nH+]c2ccccc12	CSc1ccnc2ccccc12	mol4458	CSc1ccnc2ccccc12
4.46	IUPAC digitized pKa	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
4.5	Datawarrior	1	0	CSc1cccc2[nH+]cccc12	CSc1cccc2ncccc12	mol4459	CSc1cccc2ncccc12
4.71	IUPAC digitized pKa	1	0	CSc1ccc2[nH+]cccc2c1	CSc1ccc2ncccc2c1	mol4460	CSc1ccc2ncccc2c1
4.75	Datawarrior	1	0	CSc1ccc2[nH+]cccc2c1	CSc1ccc2ncccc2c1	mol4460	CSc1ccc2ncccc2c1
3.46	IUPAC digitized pKa	1	0	CSc1cccc2ccc[nH+]c12	CSc1cccc2cccnc12	mol4461	CSc1cccc2cccnc12
3.5	IUPAC digitized pKa	1	0	CSc1cccc2ccc[nH+]c12	CSc1cccc2cccnc12	mol4461	CSc1cccc2cccnc12
3.53	IUPAC digitized pKa	1	0	CSc1cccc2ccc[nH+]c12	CSc1cccc2cccnc12	mol4461	CSc1cccc2cccnc12
2.69	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2[nH+]cccc12	O=[N+]([O-])c1cccc2ncccc12	mol4463	O=[N+]([O-])c1cccc2ncccc12
2.73	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH+]cccc12	O=[N+]([O-])c1cccc2ncccc12	mol4463	O=[N+]([O-])c1cccc2ncccc12
2.72	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH+]cccc2c1	O=[N+]([O-])c1ccc2ncccc2c1	mol4464	O=[N+]([O-])c1ccc2ncccc2c1
2.76	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH+]cccc2c1	O=[N+]([O-])c1ccc2ncccc2c1	mol4464	O=[N+]([O-])c1ccc2ncccc2c1
2.4	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1	O=[N+]([O-])c1ccc2cccnc2c1	mol4465	O=[N+]([O-])c1ccc2cccnc2c1
2.44	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1	O=[N+]([O-])c1ccc2cccnc2c1	mol4465	O=[N+]([O-])c1ccc2cccnc2c1
2.55	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2ccc[nH+]c12	O=[N+]([O-])c1cccc2cccnc12	mol4466	O=[N+]([O-])c1cccc2cccnc12
2.59	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2ccc[nH+]c12	O=[N+]([O-])c1cccc2cccnc12	mol4466	O=[N+]([O-])c1cccc2cccnc12
5.03	IUPAC digitized pKa	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.96	Datawarrior	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
5.0	OCHEM	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.90000009536743	QSARToolbox	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.986666667	AttenGpKa training set	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.42	IUPAC digitized pKa	1	0	Cc1cc2cccc(C)c2[nH+]c1C	Cc1cc2cccc(C)c2nc1C	mol4470	Cc1cc2cccc(C)c2nc1C
4.41	Datawarrior	1	0	Cc1cc2cccc(C)c2[nH+]c1C	Cc1cc2cccc(C)c2nc1C	mol4470	Cc1cc2cccc(C)c2nc1C
4.4099998	OCHEM	1	0	Cc1cc2cccc(C)c2[nH+]c1C	Cc1cc2cccc(C)c2nc1C	mol4470	Cc1cc2cccc(C)c2nc1C
4.48	IUPAC digitized pKa	1	0	Cc1cc(C)c2cccc(C)c2[nH+]1	Cc1cc(C)c2cccc(C)c2n1	mol4471	Cc1cc(C)c2cccc(C)c2n1
5.39	IUPAC digitized pKa	1	0	C[NH+]1CC(=O)Cc2ccccc21	CN1CC(=O)Cc2ccccc21	mol4472	CN1CC(=O)Cc2ccccc21
4.52	IUPAC digitized pKa	1	0	ON=Cc1cc[nH+]c2ccccc12,O[NH+]=Cc1ccnc2ccccc12	ON=Cc1ccnc2ccccc12,[O-]N=Cc1cc[nH+]c2ccccc12	mol4473	ON=Cc1ccnc2ccccc12
10.46	IUPAC digitized pKa	0	-1	ON=Cc1ccnc2ccccc12,[O-]N=Cc1cc[nH+]c2ccccc12	[O-]N=Cc1ccnc2ccccc12	mol4473	ON=Cc1ccnc2ccccc12
10.42	OCHEM	0	-1	ON=Cc1ccnc2ccccc12,[O-]N=Cc1cc[nH+]c2ccccc12	[O-]N=Cc1ccnc2ccccc12	mol4473	ON=Cc1ccnc2ccccc12
4.5500002	OCHEM	1	0	ON=Cc1cc[nH+]c2ccccc12,O[NH+]=Cc1ccnc2ccccc12	ON=Cc1ccnc2ccccc12,[O-]N=Cc1cc[nH+]c2ccccc12	mol4473	ON=Cc1ccnc2ccccc12
0.7	IUPAC digitized pKa	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol4474	[O-][n+]1cccc2ccccc21
0.69999999	OCHEM	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol4474	[O-][n+]1cccc2ccccc21
0.699999988079071	QSARToolbox	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol4474	[O-][n+]1cccc2ccccc21
6.89	IUPAC digitized pKa	0	-1	[O-][n+]1c(O)ccc2ccccc21,[O-]c1ccc2ccccc2[n+]1O	[O-]c1ccc2ccccc2[n+]1[O-]	mol4476	[O-][n+]1c(O)ccc2ccccc21
11.49	IUPAC digitized pKa	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
11.04	Datawarrior	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
10.95	Organic Oxygen Acids and Nitrogen Bases	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
11.0425	AttenGpKa training set	1	0	C1C[NH+]2CCC1CC2	C1CN2CCC1CC2	mol1404	C1CN2CCC1CC2
5.532	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.68	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.48	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.3	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.55	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.78	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.53	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.43	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
11.7	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.4	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.7	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
6.0	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.58	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.36	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
13.2	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.86	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.51	Datawarrior	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.63	Datawarrior	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.3	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.5100002	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.6	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.87	AttenGpKa training set	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.56	AttenGpKa training set	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
7.51	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.49	Datawarrior	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.5	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.4899998	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.2	OCHEM	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.44999980926514	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.53999996185303	QSARToolbox	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
7.54	AttenGpKa training set	1	0	[NH3+]c1nc2ccccc2[nH]1,Nc1[nH]c2ccccc2[nH+]1	Nc1nc2ccccc2[nH]1	mol1977	Nc1nc2ccccc2[nH]1
5.3	IUPAC digitized pKa	1	0	Nc1cccc2[nH]c[nH+]c12,[NH3+]c1cccc2[nH]cnc12	Nc1cccc2[nH]cnc12	mol4483	Nc1cccc2[nH]cnc12
1.5	IUPAC digitized pKa	2	1	[NH3+]c1cccc2[nH]c[nH+]c12	Nc1cccc2[nH]c[nH+]c12,[NH3+]c1cccc2[nH]cnc12	mol4483	Nc1cccc2[nH]cnc12
3.04	IUPAC digitized pKa	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.07	IUPAC digitized pKa	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.3	IUPAC digitized pKa	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.6	IUPAC digitized pKa	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
11.2	IUPAC digitized pKa	0	-1	Nc1ccc2[nH]cnc2c1	Nc1ccc2[n-]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.11	Datawarrior	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.07	Datawarrior	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1100001	OCHEM	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1	OCHEM	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
3.0699999332428	QSARToolbox	2	1	[NH3+]c1ccc2[nH]c[nH+]c2c1	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
6.1100001335144	QSARToolbox	1	0	Nc1ccc2[nH]c[nH+]c2c1,[NH3+]c1ccc2[nH]cnc2c1	Nc1ccc2[nH]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
13.13	AttenGpKa training set	0	-1	Nc1ccc2[nH]cnc2c1	Nc1ccc2[n-]cnc2c1	mol4484	Nc1ccc2[nH]cnc2c1
5.4	IUPAC digitized pKa	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
2.1	IUPAC digitized pKa	2	1	[NH3+]c1cccc2[nH]c(Cc3ccccc3)[nH+]c12	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
8.6	Datawarrior	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
8.6000004	OCHEM	1	0	[NH3+]c1cccc2[nH]c(Cc3ccccc3)nc12,Nc1cccc2[nH]c(Cc3ccccc3)[nH+]c12	Nc1cccc2[nH]c(Cc3ccccc3)nc12	mol4485	Nc1cccc2[nH]c(Cc3ccccc3)nc12
6.4	IUPAC digitized pKa	1	0	Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1	mol4486	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
3.3	IUPAC digitized pKa	2	1	[NH3+]c1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1	Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1	mol4486	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
6.4000001	OCHEM	1	0	Nc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(Cc3ccccc3)nc2c1	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1	mol4486	Nc1ccc2[nH]c(Cc3ccccc3)nc2c1
6.66	IUPAC digitized pKa	1	0	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	Cc1nc2cccc(N)c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
2.35	IUPAC digitized pKa	2	1	Cc1[nH+]c2cccc([NH3+])c2n1C	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
6.6599998	OCHEM	1	0	Cc1[nH+]c2cccc(N)c2n1C,Cc1nc2cccc([NH3+])c2n1C	Cc1nc2cccc(N)c2n1C	mol4487	Cc1nc2cccc(N)c2n1C
7.0	IUPAC digitized pKa	1	0	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	Cc1nc2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
3.38	IUPAC digitized pKa	2	1	Cc1[nH+]c2cc([NH3+])ccc2n1C	Cc1nc2cc([NH3+])ccc2n1C,Cc1[nH+]c2cc(N)ccc2n1C	mol4488	Cc1nc2cc(N)ccc2n1C
8.2	IUPAC digitized pKa	1	0	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	NCCn1cnc2ccccc21	mol4489	NCCn1cnc2ccccc21
4.27	IUPAC digitized pKa	2	1	[NH3+]CCn1c[nH+]c2ccccc21	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	mol4489	NCCn1cnc2ccccc21
8.12	AttenGpKa training set	1	0	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	NCCn1cnc2ccccc21	mol4489	NCCn1cnc2ccccc21
4.22	AttenGpKa training set	2	1	[NH3+]CCn1c[nH+]c2ccccc21	[NH3+]CCn1cnc2ccccc21,NCCn1c[nH+]c2ccccc21	mol4489	NCCn1cnc2ccccc21
7.69	IUPAC digitized pKa	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.46	IUPAC digitized pKa	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
12.8	Datawarrior	0	-1	NCc1nc2ccccc2[nH]1	NCc1nc2ccccc2[n-]1	mol4490	NCc1nc2ccccc2[nH]1
8.02	Datawarrior	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.28	Datawarrior	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
8.0200005	OCHEM	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.46000003814697	QSARToolbox	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.96000003814697	QSARToolbox	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
3.42	AttenGpKa training set	1	0	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	NCc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
7.57	AttenGpKa training set	2	1	[NH3+]Cc1[nH]c2ccccc2[nH+]1	NCc1[nH]c2ccccc2[nH+]1,[NH3+]Cc1nc2ccccc2[nH]1	mol4490	NCc1nc2ccccc2[nH]1
5.9	IUPAC digitized pKa	1	0	Cc1nc2c([NH3+])cccc2[nH]1,Cc1[nH]c2cccc(N)c2[nH+]1	Cc1nc2c(N)cccc2[nH]1	mol4491	Cc1nc2c(N)cccc2[nH]1
1.7	IUPAC digitized pKa	2	1	Cc1[nH]c2cccc([NH3+])c2[nH+]1	Cc1nc2c([NH3+])cccc2[nH]1,Cc1[nH]c2cccc(N)c2[nH+]1	mol4491	Cc1nc2c(N)cccc2[nH]1
8.1	Datawarrior	1	0	Cc1nc2c([NH3+])cccc2[nH]1,Cc1[nH]c2cccc(N)c2[nH+]1	Cc1nc2c(N)cccc2[nH]1	mol4491	Cc1nc2c(N)cccc2[nH]1
12.3	Datawarrior	0	-1	Cc1nc2c(N)cccc2[nH]1	Cc1nc2c(N)cccc2[n-]1	mol4491	Cc1nc2c(N)cccc2[nH]1
8.1000004	OCHEM	1	0	Cc1nc2c([NH3+])cccc2[nH]1,Cc1[nH]c2cccc(N)c2[nH+]1	Cc1nc2c(N)cccc2[nH]1	mol4491	Cc1nc2c(N)cccc2[nH]1
5.79	IUPAC digitized pKa	1	0	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	Cn1cnc2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
2.36	IUPAC digitized pKa	2	1	Cn1c[nH+]c2cccc([NH3+])c21	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
5.59	AttenGpKa training set	1	0	Cn1cnc2cccc([NH3+])c21,Cn1c[nH+]c2cccc(N)c21	Cn1cnc2cccc(N)c21	mol4492	Cn1cnc2cccc(N)c21
6.31	IUPAC digitized pKa	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
2.86	IUPAC digitized pKa	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.21	IUPAC digitized pKa	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.29	IUPAC digitized pKa	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.29	Datawarrior	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.09	Datawarrior	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.36999988555908	QSARToolbox	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
3.28999996185303	QSARToolbox	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
2.90000009536743	QSARToolbox	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
2.9	AttenGpKa training set	2	1	Cn1c[nH+]c2cc([NH3+])ccc21	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.37	AttenGpKa training set	1	0	Cn1cnc2cc([NH3+])ccc21,Cn1c[nH+]c2cc(N)ccc21	Cn1cnc2cc(N)ccc21	mol4493	Cn1cnc2cc(N)ccc21
6.77	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
3.42	IUPAC digitized pKa	2	1	Cc1[nH]c2ccc([NH3+])cc2[nH+]1	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.9	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
2.8	IUPAC digitized pKa	2	1	Cc1[nH]c2ccc([NH3+])cc2[nH+]1	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.95	Datawarrior	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
3.12	Datawarrior	2	1	Cc1[nH]c2ccc([NH3+])cc2[nH+]1	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.9499998	OCHEM	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.7	OCHEM	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
3.45000004768372	QSARToolbox	2	1	Cc1[nH]c2ccc([NH3+])cc2[nH+]1	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
6.80999994277954	QSARToolbox	1	0	Cc1[nH]c2ccc(N)cc2[nH+]1,Cc1nc2cc([NH3+])ccc2[nH]1	Cc1nc2cc(N)ccc2[nH]1	mol4494	Cc1nc2cc(N)ccc2[nH]1
5.1	IUPAC digitized pKa	1	0	c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	mol4495	c1ccc(Cc2nc3ccccc3[nH]2)cc1
12.7	IUPAC digitized pKa	0	-1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	c1ccc(Cc2nc3ccccc3[n-]2)cc1	mol4495	c1ccc(Cc2nc3ccccc3[nH]2)cc1
5.6	AttenGpKa training set	1	0	c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1	c1ccc(Cc2nc3ccccc3[nH]2)cc1	mol4495	c1ccc(Cc2nc3ccccc3[nH]2)cc1
6.0	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c(Cc3ccccc3)[nH]c2c1	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1	mol4496	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1
11.2	IUPAC digitized pKa	0	-1	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1	Cc1ccc2nc(Cc3ccccc3)[n-]c2c1	mol4496	Cc1ccc2nc(Cc3ccccc3)[nH]c2c1
5.29	IUPAC digitized pKa	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
5.31	Datawarrior	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
5.3099999	OCHEM	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
5.30999994277954	QSARToolbox	1	0	CCCCn1c[nH+]c2ccccc21	CCCCn1cnc2ccccc21	mol4497	CCCCn1cnc2ccccc21
2.6	IUPAC digitized pKa	1	0	Clc1[nH]c2ccccc2[nH+]1	Clc1nc2ccccc2[nH]1	mol4498	Clc1nc2ccccc2[nH]1
9.6	IUPAC digitized pKa	0	-1	Clc1nc2ccccc2[nH]1	Clc1nc2ccccc2[n-]1	mol4498	Clc1nc2ccccc2[nH]1
4.68	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1[nH]c2ccccc2[nH+]1	Clc1nc2ccccc2[nH]1	mol4498	Clc1nc2ccccc2[nH]1
4.3	IUPAC digitized pKa	1	0	N#CCCn1c[nH+]c2ccccc21	N#CCCn1cnc2ccccc21	mol4499	N#CCCn1cnc2ccccc21
5.7	IUPAC digitized pKa	1	0	Cc1[nH+]c2ccccc2n1CCC#N	Cc1nc2ccccc2n1CCC#N	mol4500	Cc1nc2ccccc2n1CCC#N
2.1	IUPAC digitized pKa	3	2	Cc1[nH]c2cc([NH3+])c([NH3+])cc2[nH+]1	Cc1nc2cc([NH3+])c([NH3+])cc2[nH]1,Cc1[nH]c2cc([NH3+])c(N)cc2[nH+]1,Cc1[nH]c2cc(N)c([NH3+])cc2[nH+]1	mol4501	Cc1nc2cc(N)c(N)cc2[nH]1
3.3	IUPAC digitized pKa	2	1	Cc1nc2cc([NH3+])c([NH3+])cc2[nH]1,Cc1[nH]c2cc([NH3+])c(N)cc2[nH+]1,Cc1[nH]c2cc(N)c([NH3+])cc2[nH+]1	Cc1[nH]c2cc(N)c(N)cc2[nH+]1,Cc1nc2cc([NH3+])c(N)cc2[nH]1,Cc1nc2cc(N)c([NH3+])cc2[nH]1	mol4501	Cc1nc2cc(N)c(N)cc2[nH]1
7.5	IUPAC digitized pKa	1	0	Cc1[nH]c2cc(N)c(N)cc2[nH+]1,Cc1nc2cc([NH3+])c(N)cc2[nH]1,Cc1nc2cc(N)c([NH3+])cc2[nH]1	Cc1nc2cc(N)c(N)cc2[nH]1	mol4501	Cc1nc2cc(N)c(N)cc2[nH]1
10.9	IUPAC digitized pKa	0	-1	Cc1nc2cc(N)c(N)cc2[nH]1	Cc1nc2cc(N)c(N)cc2[n-]1	mol4501	Cc1nc2cc(N)c(N)cc2[nH]1
2.7	IUPAC digitized pKa	2	1	CC[NH+](CC)CCc1[nH]c2ccccc2[nH+]1	CCN(CC)CCc1[nH]c2ccccc2[nH+]1,CC[NH+](CC)CCc1nc2ccccc2[nH]1	mol4502	CCN(CC)CCc1nc2ccccc2[nH]1
7.8	IUPAC digitized pKa	1	0	CCN(CC)CCc1[nH]c2ccccc2[nH+]1,CC[NH+](CC)CCc1nc2ccccc2[nH]1	CCN(CC)CCc1nc2ccccc2[nH]1	mol4502	CCN(CC)CCc1nc2ccccc2[nH]1
12.1	IUPAC digitized pKa	0	-1	CCN(CC)CCc1nc2ccccc2[nH]1	CCN(CC)CCc1nc2ccccc2[n-]1	mol4502	CCN(CC)CCc1nc2ccccc2[nH]1
6.55	IUPAC digitized pKa	1	0	Cc1[nH+]c2ccccc2n1C	Cc1nc2ccccc2n1C	mol4503	Cc1nc2ccccc2n1C
6.5500002	OCHEM	1	0	Cc1[nH+]c2ccccc2n1C	Cc1nc2ccccc2n1C	mol4503	Cc1nc2ccccc2n1C
6.19	AttenGpKa training set	1	0	Cc1[nH+]c2ccccc2n1C	Cc1nc2ccccc2n1C	mol4503	Cc1nc2ccccc2n1C
6.0	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c(C)[nH]c2c1	Cc1ccc2nc(C)[nH]c2c1	mol4504	Cc1ccc2nc(C)[nH]c2c1
11.2	IUPAC digitized pKa	0	-1	Cc1ccc2nc(C)[nH]c2c1	Cc1ccc2nc(C)[n-]c2c1	mol4504	Cc1ccc2nc(C)[nH]c2c1
6.47	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)[nH]c2c1	Cc1ccc2nc(C)[nH]c2c1	mol4504	Cc1ccc2nc(C)[nH]c2c1
5.96	IUPAC digitized pKa	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.09	IUPAC digitized pKa	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.04	Datawarrior	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
12.52	Datawarrior	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.89	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
12.5200004577637	QSARToolbox	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.1100001335144	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.98000001907349	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.98	AttenGpKa training set	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
7.4	IUPAC digitized pKa	1	0	C[NH+](C)c1nc2ccccc2[nH]1,CN(C)c1[nH]c2ccccc2[nH+]1	CN(C)c1nc2ccccc2[nH]1	mol4506	CN(C)c1nc2ccccc2[nH]1
11.5	IUPAC digitized pKa	0	-1	CN(C)c1nc2ccccc2[nH]1	CN(C)c1nc2ccccc2[n-]1	mol4506	CN(C)c1nc2ccccc2[nH]1
4.4	IUPAC digitized pKa	1	0	Cc1[nH+]c2cc([N+](=O)[O-])ccc2n1C	Cc1nc2cc([N+](=O)[O-])ccc2n1C	mol4507	Cc1nc2cc([N+](=O)[O-])ccc2n1C
4.2	IUPAC digitized pKa	1	0	Cc1[nH+]c2ccc([N+](=O)[O-])cc2n1C	Cc1nc2ccc([N+](=O)[O-])cc2n1C	mol4508	Cc1nc2ccc([N+](=O)[O-])cc2n1C
4.68	IUPAC digitized pKa	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	mol4509	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C
4.69999980926514	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C	mol4509	Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C
5.59	IUPAC digitized pKa	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.67	IUPAC digitized pKa	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.66	Datawarrior	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.6599998	OCHEM	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.71000003814697	QSARToolbox	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.61999988555908	QSARToolbox	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
5.62	AttenGpKa training set	1	0	CCn1c[nH+]c2ccccc21	CCn1cnc2ccccc21	mol4510	CCn1cnc2ccccc21
6.18	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.9	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.27	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.14	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.2	Datawarrior	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.1999998	OCHEM	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.21	OCHEM	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.19999980926514	QSARToolbox	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
13.4	AttenGpKa training set	0	-1	CCc1nc2ccccc2[nH]1	CCc1nc2ccccc2[n-]1	mol4511	CCc1nc2ccccc2[nH]1
3.97	IUPAC digitized pKa	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	mol4512	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
4.01000022888184	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	mol4512	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
4.6	IUPAC digitized pKa	1	0	Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	mol4513	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C
4.63000011444092	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C	mol4513	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C
4.29	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol4514	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
4.32000017166138	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol4514	Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2.4	IUPAC digitized pKa	1	0	Oc1[nH]c2ccccc2[nH+]1	Oc1nc2ccccc2[nH]1	mol4515	Oc1nc2ccccc2[nH]1
12.7	IUPAC digitized pKa	0	-1	Oc1nc2ccccc2[nH]1	[O-]c1nc2ccccc2[nH]1,Oc1nc2ccccc2[n-]1	mol4515	Oc1nc2ccccc2[nH]1
11.99	IUPAC digitized pKa	0	-1	Oc1nc2ccccc2[nH]1	[O-]c1nc2ccccc2[nH]1,Oc1nc2ccccc2[n-]1	mol4515	Oc1nc2ccccc2[nH]1
5.26	IUPAC digitized pKa	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
5.29	Datawarrior	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
5.28999996185303	QSARToolbox	1	0	OCCn1c[nH+]c2ccccc21	OCCn1cnc2ccccc21	mol4516	OCCn1cnc2ccccc21
5.41	IUPAC digitized pKa	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
5.44	Datawarrior	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
5.4400001	OCHEM	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
5.44000005722046	QSARToolbox	1	0	OCn1c[nH+]c2ccccc21	OCn1cnc2ccccc21	mol4517	OCn1cnc2ccccc21
5.6	IUPAC digitized pKa	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
10.6	IUPAC digitized pKa	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
5.4	IUPAC digitized pKa	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
11.55	IUPAC digitized pKa	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
4.82	Datawarrior	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
12.09	Datawarrior	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
4.8200002	OCHEM	1	0	OCc1[nH]c2ccccc2[nH+]1	OCc1nc2ccccc2[nH]1	mol4518	OCc1nc2ccccc2[nH]1
12.6999998092651	QSARToolbox	0	-1	OCc1nc2ccccc2[nH]1	OCc1nc2ccccc2[n-]1	mol4518	OCc1nc2ccccc2[nH]1
5.55	IUPAC digitized pKa	1	0	Cn1c(CO)[nH+]c2ccccc21	Cn1c(CO)nc2ccccc21	mol4519	Cn1c(CO)nc2ccccc21
11.45	IUPAC digitized pKa	0	-1	Cn1c(CO)nc2ccccc21	Cn1c(C[O-])nc2ccccc21,Cn1c([CH-]O)nc2ccccc21	mol4519	Cn1c(CO)nc2ccccc21
5.71	IUPAC digitized pKa	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
5.74	Datawarrior	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
5.7399998	OCHEM	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
5.73999977111816	QSARToolbox	1	0	CC(C)n1c[nH+]c2ccccc21	CC(C)n1cnc2ccccc21	mol4520	CC(C)n1cnc2ccccc21
6.21	IUPAC digitized pKa	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
6.23	Datawarrior	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
6.23000001907349	QSARToolbox	1	0	CC(C)c1[nH]c2ccccc2[nH+]1	CC(C)c1nc2ccccc2[nH]1	mol4521	CC(C)c1nc2ccccc2[nH]1
4.6	IUPAC digitized pKa	1	0	COC(=O)Cc1[nH]c2ccccc2[nH+]1	COC(=O)Cc1nc2ccccc2[nH]1	mol4522	COC(=O)Cc1nc2ccccc2[nH]1
11.7	IUPAC digitized pKa	0	-1	COC(=O)Cc1nc2ccccc2[nH]1	COC(=O)Cc1nc2ccccc2[n-]1	mol4522	COC(=O)Cc1nc2ccccc2[nH]1
5.54	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.66	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.57	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.65	Datawarrior	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.6	OCHEM	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.6500001	OCHEM	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.67000007629395	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
4.59999990463257	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.57000017166138	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.69999980926514	QSARToolbox	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
5.55	AttenGpKa training set	1	0	Cn1c[nH+]c2ccccc21	Cn1cnc2ccccc21	mol4523	Cn1cnc2ccccc21
6.19	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.17	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.15	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
11.48	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
5.7	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
10.5	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
6.96	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.29	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.18	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
13.18	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
6.3	Datawarrior	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.1	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.3000002	OCHEM	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.2	OCHEM	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
13.8	OCHEM	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
6.22	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.19000005722046	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.51999998092651	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
11.8999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
13.3999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
5.65	IUPAC digitized pKa	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
5.67	Datawarrior	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
5.6700001	OCHEM	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
5.67000007629395	QSARToolbox	1	0	Cc1cccc2[nH]c[nH+]c12	Cc1cccc2[nH]cnc12	mol4525	Cc1cccc2[nH]cnc12
5.78	IUPAC digitized pKa	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.81	Datawarrior	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.8099999	OCHEM	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.80999994277954	QSARToolbox	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
13.0	AttenGpKa training set	0	-1	Cc1ccc2[nH]cnc2c1	Cc1ccc2[n-]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
3.86	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c([N+](=O)[O-])cccc21	Cn1cnc2c([N+](=O)[O-])cccc21	mol4528	Cn1cnc2c([N+](=O)[O-])cccc21
3.4	IUPAC digitized pKa	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])ccc21	Cn1cnc2cc([N+](=O)[O-])ccc21	mol4529	Cn1cnc2cc([N+](=O)[O-])ccc21
3.28	OCHEM	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])ccc21	Cn1cnc2cc([N+](=O)[O-])ccc21	mol4529	Cn1cnc2cc([N+](=O)[O-])ccc21
3.66	AttenGpKa training set	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])ccc21	Cn1cnc2cc([N+](=O)[O-])ccc21	mol4529	Cn1cnc2cc([N+](=O)[O-])ccc21
3.67	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
3.35	OCHEM	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
4.2	AttenGpKa training set	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
3.25	IUPAC digitized pKa	1	0	Cn1c[nH+]c2cccc([N+](=O)[O-])c21	Cn1cnc2cccc([N+](=O)[O-])c21	mol4531	Cn1cnc2cccc([N+](=O)[O-])c21
4.37	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
10.42	IUPAC digitized pKa	0	-1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1nc2cc([N+](=O)[O-])ccc2[n-]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.3	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
10.0	IUPAC digitized pKa	0	-1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1nc2cc([N+](=O)[O-])ccc2[n-]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
5.16	Datawarrior	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
5.1599998	OCHEM	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.21	AttenGpKa training set	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.15	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol4533	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
4.17000007629395	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol4533	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
3.33	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2[nH]c[nH+]c12	O=[N+]([O-])c1cccc2[nH]cnc12	mol4534	O=[N+]([O-])c1cccc2[nH]cnc12
3.48	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.61	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.31	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.0	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
11.2	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.84	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.77	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.58	Datawarrior	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.17	Organic Oxygen Acids and Nitrogen Bases	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.4	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.9300000667572	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.60999989509583	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.8	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
6.1	IUPAC digitized pKa	1	0	c1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1	c1ccc(CCc2nc3ccccc3[nH]2)cc1	mol4536	c1ccc(CCc2nc3ccccc3[nH]2)cc1
11.4	IUPAC digitized pKa	0	-1	c1ccc(CCc2nc3ccccc3[nH]2)cc1	c1ccc(CCc2nc3ccccc3[n-]2)cc1	mol4536	c1ccc(CCc2nc3ccccc3[nH]2)cc1
5.23	IUPAC digitized pKa	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.91	IUPAC digitized pKa	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
4.8	IUPAC digitized pKa	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
12.5	IUPAC digitized pKa	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
5.23999977111816	QSARToolbox	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.8999996185303	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.1999998092651	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.7799997329712	QSARToolbox	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
2.08999991416931	QSARToolbox	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
11.7	AttenGpKa training set	0	-1	c1ccc(-c2nc3ccccc3[nH]2)cc1	c1ccc(-c2nc3ccccc3[n-]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
5.0	AttenGpKa training set	1	0	c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	c1ccc(-c2nc3ccccc3[nH]2)cc1	mol4537	c1ccc(-c2nc3ccccc3[nH]2)cc1
5.2	IUPAC digitized pKa	1	0	C(#Cc1[nH]c2ccccc2[nH+]1)c1ccccc1	C(#Cc1nc2ccccc2[nH]1)c1ccccc1	mol4538	C(#Cc1nc2ccccc2[nH]1)c1ccccc1
11.3	IUPAC digitized pKa	0	-1	C(#Cc1nc2ccccc2[nH]1)c1ccccc1	C(#Cc1nc2ccccc2[n-]1)c1ccccc1	mol4538	C(#Cc1nc2ccccc2[nH]1)c1ccccc1
5.44	IUPAC digitized pKa	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
5.46	Datawarrior	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
5.46000003814697	QSARToolbox	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
2.0	IUPAC digitized pKa	2	1	c1c[nH+]cc(-c2[nH]c3ccccc3[nH+]2)c1	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
2.7	IUPAC digitized pKa	1	0	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
11.1	IUPAC digitized pKa	0	-1	c1cncc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[n-]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
4.53	Datawarrior	1	0	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
11.21	Datawarrior	0	-1	c1cncc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[n-]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
1.56	Datawarrior	2	1	c1c[nH+]cc(-c2[nH]c3ccccc3[nH+]2)c1	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
4.5300002	OCHEM	1	0	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	c1cncc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
1.55999994277954	QSARToolbox	2	1	c1c[nH+]cc(-c2[nH]c3ccccc3[nH+]2)c1	c1cncc(-c2[nH]c3ccccc3[nH+]2)c1,c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1	mol4540	c1cncc(-c2nc3ccccc3[nH]2)c1
3.89	IUPAC digitized pKa	1	0	O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O	mol4541	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O
3.92000007629395	QSARToolbox	1	0	O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O	mol4541	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O
4.48	IUPAC digitized pKa	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.3	IUPAC digitized pKa	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.51	Datawarrior	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
5.4	OCHEM	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.5100002	OCHEM	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.51000022888184	QSARToolbox	1	0	Nc1[nH+]c2ccccc2s1,[NH3+]c1nc2ccccc2s1	Nc1nc2ccccc2s1	mol4543	Nc1nc2ccccc2s1
4.29	IUPAC digitized pKa	1	0	COc1cccc2sc(N)[nH+]c12,COc1cccc2sc([NH3+])nc12	COc1cccc2sc(N)nc12	mol4544	COc1cccc2sc(N)nc12
4.35	IUPAC digitized pKa	1	0	COc1ccc2sc([NH3+])nc2c1,COc1ccc2sc(N)[nH+]c2c1	COc1ccc2sc(N)nc2c1	mol4545	COc1ccc2sc(N)nc2c1
4.29	AttenGpKa training set	1	0	COc1ccc2sc([NH3+])nc2c1,COc1ccc2sc(N)[nH+]c2c1	COc1ccc2sc(N)nc2c1	mol4545	COc1ccc2sc(N)nc2c1
4.5	IUPAC digitized pKa	1	0	COc1ccc2nc([NH3+])sc2c1,COc1ccc2[nH+]c(N)sc2c1	COc1ccc2nc(N)sc2c1	mol4546	COc1ccc2nc(N)sc2c1
4.7	IUPAC digitized pKa	1	0	Cc1cccc2sc(N)[nH+]c12,Cc1cccc2sc([NH3+])nc12	Cc1cccc2sc(N)nc12	mol4547	Cc1cccc2sc(N)nc12
4.6	IUPAC digitized pKa	1	0	Cc1ccc2sc(N)[nH+]c2c1,Cc1ccc2sc([NH3+])nc2c1	Cc1ccc2sc(N)nc2c1	mol4548	Cc1ccc2sc(N)nc2c1
4.6	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c(N)sc2c1,Cc1ccc2nc([NH3+])sc2c1	Cc1ccc2nc(N)sc2c1	mol4549	Cc1ccc2nc(N)sc2c1
4.25	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]c(N)sc12,Cc1cccc2nc([NH3+])sc12	Cc1cccc2nc(N)sc12	mol4550	Cc1cccc2nc(N)sc12
4.6	OCHEM	1	0	Cc1cccc2[nH+]c(N)sc12,Cc1cccc2nc([NH3+])sc12	Cc1cccc2nc(N)sc12	mol4550	Cc1cccc2nc(N)sc12
1.2	IUPAC digitized pKa	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
8.85	IUPAC digitized pKa	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
1.3	IUPAC digitized pKa	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
8.7	IUPAC digitized pKa	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
1.25	Datawarrior	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
8.77	Datawarrior	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
8.7700005	OCHEM	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
8.85000038146973	QSARToolbox	0	-1	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	[O-]c1cccc2scnc12	mol1410	Oc1cccc2scnc12
1.20000004768372	QSARToolbox	1	0	Oc1cccc2sc[nH+]c12	Oc1cccc2scnc12,[O-]c1cccc2sc[nH+]c12	mol1410	Oc1cccc2scnc12
3.7	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
3.73	Datawarrior	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
3.73000001907349	QSARToolbox	1	0	[NH3+]c1nc2ccccc2o1,Nc1[nH+]c2ccccc2o1	Nc1nc2ccccc2o1	mol4551	Nc1nc2ccccc2o1
2.27	IUPAC digitized pKa	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.37	IUPAC digitized pKa	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.29	Datawarrior	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.28999996185303	QSARToolbox	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.45	AttenGpKa training set	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
3.69	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.7	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.61	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.66	Datawarrior	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.6600001	OCHEM	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.70000004768372	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.63000011444092	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
6.81	IUPAC digitized pKa	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.83	IUPAC digitized pKa	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.84	Datawarrior	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.8400002	OCHEM	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.84999990463257	QSARToolbox	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
6.84000015258789	QSARToolbox	1	0	[NH3+]c1cnnc2ccccc12,Nc1cn[nH+]c2ccccc12,Nc1c[nH+]nc2ccccc12	Nc1cnnc2ccccc12	mol4555	Nc1cnnc2ccccc12
2.69	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
2.7	Datawarrior	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
2.70000004768372	QSARToolbox	1	0	Nc1cccc2[nH+]nccc12,Nc1cccc2n[nH+]ccc12,[NH3+]c1cccc2nnccc12	Nc1cccc2nnccc12	mol4556	Nc1cccc2nnccc12
5.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
5.04	Datawarrior	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
5.03999996185303	QSARToolbox	1	0	[NH3+]c1ccc2nnccc2c1,Nc1ccc2[nH+]nccc2c1,Nc1ccc2n[nH+]ccc2c1	Nc1ccc2nnccc2c1	mol4557	Nc1ccc2nnccc2c1
4.83	IUPAC digitized pKa	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
4.85	Datawarrior	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
4.8499999	OCHEM	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
4.84999990463257	QSARToolbox	1	0	Nc1ccc2ccn[nH+]c2c1,Nc1ccc2cc[nH+]nc2c1,[NH3+]c1ccc2ccnnc2c1	Nc1ccc2ccnnc2c1	mol4558	Nc1ccc2ccnnc2c1
3.66	IUPAC digitized pKa	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.68	Datawarrior	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.6800001	OCHEM	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.6800000667572	QSARToolbox	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.24	IUPAC digitized pKa	1	0	[NH3+]c1cc2cc(Cl)ccc2nn1,Nc1cc2cc(Cl)ccc2[nH+]n1,Nc1cc2cc(Cl)ccc2n[nH+]1	Nc1cc2cc(Cl)ccc2nn1	mol4560	Nc1cc2cc(Cl)ccc2nn1
3.28	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccc(Cl)cc2nn1,Nc1cc2ccc(Cl)cc2n[nH+]1,Nc1cc2ccc(Cl)cc2[nH+]n1	Nc1cc2ccc(Cl)cc2nn1	mol4561	Nc1cc2ccc(Cl)cc2nn1
8.63	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
8.62	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
8.61	Datawarrior	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
0.21	Datawarrior	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
0.20999999	OCHEM	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
8.6099997	OCHEM	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
8.60999965667725	QSARToolbox	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
0.209999993443489	QSARToolbox	1	0	Oc1cc2ccccc2n[nH+]1,Oc1cc2ccccc2[nH+]n1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	mol1412	Oc1cc2ccccc2nn1
8.64	AttenGpKa training set	0	-1	Oc1cc2ccccc2nn1,[O-]c1cc2ccccc2[nH+]n1	[O-]c1cc2ccccc2nn1	mol1412	Oc1cc2ccccc2nn1
9.3	IUPAC digitized pKa	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
9.27	Datawarrior	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
-0.35	Datawarrior	1	0	[O-]c1c[nH+][nH+]c2ccccc12,Oc1cn[nH+]c2ccccc12,Oc1c[nH+]nc2ccccc12	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	mol1413	Oc1cnnc2ccccc12
-0.34999999	OCHEM	1	0	[O-]c1c[nH+][nH+]c2ccccc12,Oc1cn[nH+]c2ccccc12,Oc1c[nH+]nc2ccccc12	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	mol1413	Oc1cnnc2ccccc12
9.2700005	OCHEM	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
9.27000045776367	QSARToolbox	0	-1	Oc1cnnc2ccccc12,[O-]c1cn[nH+]c2ccccc12,[O-]c1c[nH+]nc2ccccc12	[O-]c1cnnc2ccccc12	mol1413	Oc1cnnc2ccccc12
1.9	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
7.42	IUPAC digitized pKa	0	-1	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	[O-]c1cccc2nnccc12	mol2476	Oc1cccc2nnccc12
7.4	Datawarrior	0	-1	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	[O-]c1cccc2nnccc12	mol2476	Oc1cccc2nnccc12
1.92	Datawarrior	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
7.4000001	OCHEM	0	-1	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	[O-]c1cccc2nnccc12	mol2476	Oc1cccc2nnccc12
1.91999995708466	QSARToolbox	1	0	Oc1cccc2[nH+]nccc12,[O-]c1cccc2[nH+][nH+]ccc12,Oc1cccc2n[nH+]ccc12	Oc1cccc2nnccc12,[O-]c1cccc2n[nH+]ccc12,[O-]c1cccc2[nH+]nccc12	mol2476	Oc1cccc2nnccc12
3.63	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
7.55	IUPAC digitized pKa	0	-1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	[O-]c1ccc2nnccc2c1	mol1415	Oc1ccc2nnccc2c1
7.52	Datawarrior	0	-1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	[O-]c1ccc2nnccc2c1	mol1415	Oc1ccc2nnccc2c1
3.65	Datawarrior	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
3.6500001	OCHEM	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
3.65000009536743	QSARToolbox	1	0	Oc1ccc2[nH+]nccc2c1,[O-]c1ccc2[nH+][nH+]ccc2c1,Oc1ccc2n[nH+]ccc2c1	[O-]c1ccc2[nH+]nccc2c1,Oc1ccc2nnccc2c1,[O-]c1ccc2n[nH+]ccc2c1	mol1415	Oc1ccc2nnccc2c1
3.29	IUPAC digitized pKa	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
7.59	IUPAC digitized pKa	0	-1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	[O-]c1ccc2ccnnc2c1	mol1416	Oc1ccc2ccnnc2c1
7.56	Datawarrior	0	-1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	[O-]c1ccc2ccnnc2c1	mol1416	Oc1ccc2ccnnc2c1
3.31	Datawarrior	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
7.5599999	OCHEM	0	-1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	[O-]c1ccc2ccnnc2c1	mol1416	Oc1ccc2ccnnc2c1
3.3099999	OCHEM	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
3.30999994277954	QSARToolbox	1	0	[O-]c1ccc2cc[nH+][nH+]c2c1,Oc1ccc2cc[nH+]nc2c1,Oc1ccc2ccn[nH+]c2c1	Oc1ccc2ccnnc2c1,[O-]c1ccc2ccn[nH+]c2c1,[O-]c1ccc2cc[nH+]nc2c1	mol1416	Oc1ccc2ccnnc2c1
2.71	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
8.22	IUPAC digitized pKa	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.54	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
8.2	IUPAC digitized pKa	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.67	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
2.86	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
8.35	IUPAC digitized pKa	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.13	IUPAC digitized pKa	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.25	Datawarrior	0	-1	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.72	Datawarrior	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
2.71000003814697	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
2.55999994277954	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
2.74	AttenGpKa training set	1	0	Oc1cccc2cc[nH+]nc12,[O-]c1cccc2cc[nH+][nH+]c12,Oc1cccc2ccn[nH+]c12	[O-]c1cccc2ccn[nH+]c12,Oc1cccc2ccnnc12,[O-]c1cccc2cc[nH+]nc12	mol1417	Oc1cccc2ccnnc12
3.16	IUPAC digitized pKa	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.36	IUPAC digitized pKa	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.28	IUPAC digitized pKa	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.67	IUPAC digitized pKa	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.34	Datawarrior	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.18	Datawarrior	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
8.3400002	OCHEM	0	-1	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	Cc1cnnc2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.1800001	OCHEM	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
3.1800000667572	QSARToolbox	1	0	Cc1cn[nH+]c2c(O)cccc12,Cc1c[nH+]nc2c(O)cccc12,Cc1c[nH+][nH+]c2c([O-])cccc12	Cc1c[nH+]nc2c([O-])cccc12,Cc1cnnc2c(O)cccc12,Cc1cn[nH+]c2c([O-])cccc12	mol1418	Cc1cnnc2c(O)cccc12
7.13	IUPAC digitized pKa	0	-1	[S-]c1cn[nH+]c2ccccc12,Sc1cnnc2ccccc12,[S-]c1c[nH+]nc2ccccc12	[S-]c1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12
-1.83	AttenGpKa training set	1	0	Sc1c[nH+]nc2ccccc12,Sc1cn[nH+]c2ccccc12,[S-]c1c[nH+][nH+]c2ccccc12	[S-]c1cn[nH+]c2ccccc12,Sc1cnnc2ccccc12,[S-]c1c[nH+]nc2ccccc12	mol4564	Sc1cnnc2ccccc12
7.09	AttenGpKa training set	0	-1	[S-]c1cn[nH+]c2ccccc12,Sc1cnnc2ccccc12,[S-]c1c[nH+]nc2ccccc12	[S-]c1cnnc2ccccc12	mol4564	Sc1cnnc2ccccc12
3.15	IUPAC digitized pKa	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
3.21	Datawarrior	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
3.21000003814697	QSARToolbox	1	0	COc1c[nH+]nc2ccccc12,COc1cn[nH+]c2ccccc12	COc1cnnc2ccccc12	mol4565	COc1cnnc2ccccc12
3.09	IUPAC digitized pKa	1	0	CSc1c[nH+]nc2ccccc12,CSc1cn[nH+]c2ccccc12	CSc1cnnc2ccccc12	mol4566	CSc1cnnc2ccccc12
3.13	AttenGpKa training set	1	0	CSc1c[nH+]nc2ccccc12,CSc1cn[nH+]c2ccccc12	CSc1cnnc2ccccc12	mol4566	CSc1cnnc2ccccc12
4.3	IUPAC digitized pKa	1	0	c1cc2c([nH+]n1)CCCC2,c1cc2c(n[nH+]1)CCCC2	c1cc2c(nn1)CCCC2	mol4567	c1cc2c(nn1)CCCC2
4.3000002	OCHEM	1	0	c1cc2c([nH+]n1)CCCC2,c1cc2c(n[nH+]1)CCCC2	c1cc2c(nn1)CCCC2	mol4567	c1cc2c(nn1)CCCC2
4.30000019073486	QSARToolbox	1	0	c1cc2c([nH+]n1)CCCC2,c1cc2c(n[nH+]1)CCCC2	c1cc2c(nn1)CCCC2	mol4567	c1cc2c(nn1)CCCC2
5.41	IUPAC digitized pKa	1	0	Cc1[nH+]nc2c(c1C)CCCC2,Cc1n[nH+]c2c(c1C)CCCC2	Cc1nnc2c(c1C)CCCC2	mol4568	Cc1nnc2c(c1C)CCCC2
5.4099998	OCHEM	1	0	Cc1[nH+]nc2c(c1C)CCCC2,Cc1n[nH+]c2c(c1C)CCCC2	Cc1nnc2c(c1C)CCCC2	mol4568	Cc1nnc2c(c1C)CCCC2
5.40999984741211	QSARToolbox	1	0	Cc1[nH+]nc2c(c1C)CCCC2,Cc1n[nH+]c2c(c1C)CCCC2	Cc1nnc2c(c1C)CCCC2	mol4568	Cc1nnc2c(c1C)CCCC2
4.96	IUPAC digitized pKa	1	0	Cc1cc2c(n[nH+]1)CCCC2,Cc1cc2c([nH+]n1)CCCC2	Cc1cc2c(nn1)CCCC2	mol4569	Cc1cc2c(nn1)CCCC2
4.92	IUPAC digitized pKa	1	0	Cc1cc2c(n[nH+]1)CCCCC2,Cc1cc2c([nH+]n1)CCCCC2	Cc1cc2c(nn1)CCCCC2	mol4570	Cc1cc2c(nn1)CCCCC2
4.12	IUPAC digitized pKa	1	0	c1cc2c([nH+]n1)CCC2,c1cc2c(n[nH+]1)CCC2	c1cc2c(nn1)CCC2	mol4571	c1cc2c(nn1)CCC2
5.36	IUPAC digitized pKa	1	0	Cc1[nH+]nc2c(c1C)CCC2,Cc1n[nH+]c2c(c1C)CCC2	Cc1nnc2c(c1C)CCC2	mol4572	Cc1nnc2c(c1C)CCC2
5.3600001	OCHEM	1	0	Cc1[nH+]nc2c(c1C)CCC2,Cc1n[nH+]c2c(c1C)CCC2	Cc1nnc2c(c1C)CCC2	mol4572	Cc1nnc2c(c1C)CCC2
5.3600001335144	QSARToolbox	1	0	Cc1[nH+]nc2c(c1C)CCC2,Cc1n[nH+]c2c(c1C)CCC2	Cc1nnc2c(c1C)CCC2	mol4572	Cc1nnc2c(c1C)CCC2
4.93	IUPAC digitized pKa	1	0	Cc1cc2c(n[nH+]1)CCC2,Cc1cc2c([nH+]n1)CCC2	Cc1cc2c(nn1)CCC2	mol4573	Cc1cc2c(nn1)CCC2
6.92	IUPAC digitized pKa	1	0	c1c[nH+]c2cc[nH]c2c1	c1cnc2cc[nH]c2c1	mol4574	c1cnc2cc[nH]c2c1
8.24	IUPAC digitized pKa	1	0	c1cc2c[nH+]ccc2[nH]1	c1cc2[nH]ccc2cn1	mol4575	c1cc2[nH]ccc2cn1
7.93	IUPAC digitized pKa	1	0	c1cc2cc[nH+]cc2[nH]1	c1cc2cc[nH]c2cn1	mol4576	c1cc2cc[nH]c2cn1
4.57	IUPAC digitized pKa	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.48	Datawarrior	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
12.1	Datawarrior	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.5	OCHEM	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.48000001907349	QSARToolbox	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
12.1000003814697	QSARToolbox	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.59	AttenGpKa training set	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
8.0	IUPAC digitized pKa	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
7.95	Datawarrior	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
7.9499998	OCHEM	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
7.90999984741211	QSARToolbox	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
7.91	AttenGpKa training set	1	0	C1CN2CCC[NH+]2C1	C1CN2CCCN2C1	mol4577	C1CN2CCCN2C1
1.3	IUPAC digitized pKa	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.32	IUPAC digitized pKa	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.8	IUPAC digitized pKa	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.31	Datawarrior	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.86	Datawarrior	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.3099999	OCHEM	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.38999998569489	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.29999995231628	QSARToolbox	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
1.295	AttenGpKa training set	1	0	c1ccc2[nH][nH+]cc2c1	c1ccc2[nH]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
13.56	AttenGpKa training set	0	-1	c1ccc2[nH]ncc2c1	c1ccc2[n-]ncc2c1	mol4578	c1ccc2[nH]ncc2c1
3.12	IUPAC digitized pKa	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
3.15	Datawarrior	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
3.1500001	OCHEM	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
3.15000009536743	QSARToolbox	1	0	[NH3+]c1n[nH]c2ccccc12,Nc1[nH+][nH]c2ccccc12	Nc1n[nH]c2ccccc12	mol4579	Nc1n[nH]c2ccccc12
3.26	IUPAC digitized pKa	1	0	[NH3+]c1cccc2[nH]ncc12,Nc1cccc2[nH][nH+]cc12	Nc1cccc2[nH]ncc12	mol4580	Nc1cccc2[nH]ncc12
3.29	Datawarrior	1	0	[NH3+]c1cccc2[nH]ncc12,Nc1cccc2[nH][nH+]cc12	Nc1cccc2[nH]ncc12	mol4580	Nc1cccc2[nH]ncc12
5.12	IUPAC digitized pKa	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
5.15	Datawarrior	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
5.1500001	OCHEM	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
14.59	AttenGpKa training set	0	-1	Nc1ccc2[nH]ncc2c1	Nc1ccc2[n-]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
3.99	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
4.8	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
14.3	Datawarrior	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.91	Datawarrior	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
4.355	OCHEM	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
14.3000001907349	QSARToolbox	0	-1	Nc1ccc2cn[nH]c2c1	Nc1ccc2cn[n-]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.90000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.92000007629395	QSARToolbox	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
0.119999997317791	QSARToolbox	2	1	[NH3+]c1ccc2c[nH+][nH]c2c1	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.9	AttenGpKa training set	1	0	[NH3+]c1ccc2cn[nH]c2c1,Nc1ccc2c[nH+][nH]c2c1	Nc1ccc2cn[nH]c2c1	mol4582	Nc1ccc2cn[nH]c2c1
3.02	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cn[nH]c12,Nc1cccc2c[nH+][nH]c12	Nc1cccc2cn[nH]c12	mol4583	Nc1cccc2cn[nH]c12
3.05	Datawarrior	1	0	[NH3+]c1cccc2cn[nH]c12,Nc1cccc2c[nH+][nH]c12	Nc1cccc2cn[nH]c12	mol4583	Nc1cccc2cn[nH]c12
3.09	OCHEM	1	0	[NH3+]c1cccc2cn[nH]c12,Nc1cccc2c[nH+][nH]c12	Nc1cccc2cn[nH]c12	mol4583	Nc1cccc2cn[nH]c12
2.84	IUPAC digitized pKa	1	0	c1c[nH+]c2cccnc2c1	c1cnc2cccnc2c1	mol4584	c1cnc2cccnc2c1
2.91	AttenGpKa training set	1	0	c1c[nH+]c2cccnc2c1	c1cnc2cccnc2c1	mol4584	c1cnc2cccnc2c1
-1.13	AttenGpKa training set	2	1	c1c[nH+]c2ccc[nH+]c2c1	c1c[nH+]c2cccnc2c1	mol4584	c1cnc2cccnc2c1
2.81	IUPAC digitized pKa	1	0	[O-]c1cc[nH+]c2ccc[nH+]c12,Oc1ccnc2ccc[nH+]c12,Oc1cc[nH+]c2cccnc12	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	mol2477	Oc1ccnc2cccnc12
10.03	IUPAC digitized pKa	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
10.01	Datawarrior	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
2.85	Datawarrior	1	0	[O-]c1cc[nH+]c2ccc[nH+]c12,Oc1ccnc2ccc[nH+]c12,Oc1cc[nH+]c2cccnc12	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	mol2477	Oc1ccnc2cccnc12
2.8499999	OCHEM	1	0	[O-]c1cc[nH+]c2ccc[nH+]c12,Oc1ccnc2ccc[nH+]c12,Oc1cc[nH+]c2cccnc12	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	mol2477	Oc1ccnc2cccnc12
10.0100002288818	QSARToolbox	0	-1	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	[O-]c1ccnc2cccnc12	mol2477	Oc1ccnc2cccnc12
2.84999990463257	QSARToolbox	1	0	[O-]c1cc[nH+]c2ccc[nH+]c12,Oc1ccnc2ccc[nH+]c12,Oc1cc[nH+]c2cccnc12	Oc1ccnc2cccnc12,[O-]c1ccnc2ccc[nH+]c12,[O-]c1cc[nH+]c2cccnc12	mol2477	Oc1ccnc2cccnc12
3.76	IUPAC digitized pKa	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
3.75999999046326	QSARToolbox	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
3.78	AttenGpKa training set	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
-0.18	AttenGpKa training set	2	1	c1c[nH+]c2cc[nH+]cc2c1	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	mol4585	c1cnc2ccncc2c1
4.05	IUPAC digitized pKa	1	0	[O-]c1c[nH+]cc2ccc[nH+]c12,Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.35	IUPAC digitized pKa	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.33	Datawarrior	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.3299999	OCHEM	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
4.07999992370606	QSARToolbox	1	0	[O-]c1c[nH+]cc2ccc[nH+]c12,Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.32999992370606	QSARToolbox	0	-1	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
4.08	AttenGpKa training set	1	0	[O-]c1c[nH+]cc2ccc[nH+]c12,Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	[O-]c1cncc2ccc[nH+]c12,[O-]c1c[nH+]cc2cccnc12,Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
2.32	IUPAC digitized pKa	1	0	O=[N+]([O-])c1c[nH+]c2ccncc2c1,O=[N+]([O-])c1cnc2cc[nH+]cc2c1	O=[N+]([O-])c1cnc2ccncc2c1	mol4586	O=[N+]([O-])c1cnc2ccncc2c1
2.3199999332428	QSARToolbox	1	0	O=[N+]([O-])c1c[nH+]c2ccncc2c1,O=[N+]([O-])c1cnc2cc[nH+]cc2c1	O=[N+]([O-])c1cnc2ccncc2c1	mol4586	O=[N+]([O-])c1cnc2ccncc2c1
3.61	IUPAC digitized pKa	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
3.60999989509583	QSARToolbox	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
3.63	AttenGpKa training set	1	0	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	c1cnc2cnccc2c1	mol4587	c1cnc2cnccc2c1
-1.12	AttenGpKa training set	2	1	c1c[nH+]c2c[nH+]ccc2c1	c1c[nH+]c2cnccc2c1,c1cnc2c[nH+]ccc2c1	mol4587	c1cnc2cnccc2c1
2.53	IUPAC digitized pKa	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
12.04	IUPAC digitized pKa	0	-1	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	[O-]c1nccc2cccnc12	mol1421	Oc1nccc2cccnc12
12.01	Datawarrior	0	-1	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	[O-]c1nccc2cccnc12	mol1421	Oc1nccc2cccnc12
2.64	Datawarrior	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
2.6400001	OCHEM	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
2.64000010490417	QSARToolbox	1	0	Oc1[nH+]ccc2cccnc12,Oc1nccc2ccc[nH+]c12	Oc1nccc2cccnc12,[O-]c1nccc2ccc[nH+]c12	mol1421	Oc1nccc2cccnc12
3.36	IUPAC digitized pKa	1	0	c1cnc2[nH+]cccc2c1	c1cnc2ncccc2c1	mol4588	c1cnc2ncccc2c1
3.39	Baltruschat ChEMBL	1	0	c1cnc2[nH+]cccc2c1	c1cnc2ncccc2c1	mol4588	c1cnc2ncccc2c1
-3.1	AttenGpKa training set	2	1	c1c[nH+]c2[nH+]cccc2c1	c1cnc2[nH+]cccc2c1	mol4588	c1cnc2ncccc2c1
3.43	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
3.47	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
3.47000002861023	QSARToolbox	1	0	c1ccc2c[nH+]ncc2c1	c1ccc2cnncc2c1	mol4589	c1ccc2cnncc2c1
6.57	IUPAC digitized pKa	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
6.6	Datawarrior	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
6.5999999	OCHEM	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
6.59999990463257	QSARToolbox	1	0	[NH3+]c1nncc2ccccc12,Nc1[nH+]ncc2ccccc12,Nc1n[nH+]cc2ccccc12	Nc1nncc2ccccc12	mol4590	Nc1nncc2ccccc12
11.99	IUPAC digitized pKa	0	-1	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	[O-]c1nncc2ccccc12	mol2157	Oc1nncc2ccccc12
-2.0	Datawarrior	1	0	Oc1[nH+]ncc2ccccc12,Oc1n[nH+]cc2ccccc12	Oc1nncc2ccccc12,[O-]c1n[nH+]cc2ccccc12	mol2157	Oc1nncc2ccccc12
9.99	IUPAC digitized pKa	0	-1	Sc1nncc2ccccc12,[S-]c1n[nH+]cc2ccccc12	[S-]c1nncc2ccccc12	mol4593	Sc1nncc2ccccc12
-3.43	AttenGpKa training set	2	1	Sc1[nH+][nH+]cc2ccccc12	Sc1[nH+]ncc2ccccc12,Sc1n[nH+]cc2ccccc12	mol4593	Sc1nncc2ccccc12
9.98	AttenGpKa training set	0	-1	Sc1nncc2ccccc12,[S-]c1n[nH+]cc2ccccc12	[S-]c1nncc2ccccc12	mol4593	Sc1nncc2ccccc12
3.73	IUPAC digitized pKa	1	0	COc1n[nH+]cc2ccccc12,COc1[nH+]ncc2ccccc12	COc1nncc2ccccc12	mol4594	COc1nncc2ccccc12
3.77	AttenGpKa training set	1	0	COc1n[nH+]cc2ccccc12,COc1[nH+]ncc2ccccc12	COc1nncc2ccccc12	mol4594	COc1nncc2ccccc12
4.37	IUPAC digitized pKa	1	0	Cc1[nH+]ncc2ccccc12,Cc1n[nH+]cc2ccccc12	Cc1nncc2ccccc12	mol4595	Cc1nncc2ccccc12
4.39	AttenGpKa training set	1	0	Cc1[nH+]ncc2ccccc12,Cc1n[nH+]cc2ccccc12	Cc1nncc2ccccc12	mol4595	Cc1nncc2ccccc12
3.44	IUPAC digitized pKa	1	0	CSc1n[nH+]cc2ccccc12,CSc1[nH+]ncc2ccccc12	CSc1nncc2ccccc12	mol4596	CSc1nncc2ccccc12
3.48	AttenGpKa training set	1	0	CSc1n[nH+]cc2ccccc12,CSc1[nH+]ncc2ccccc12	CSc1nncc2ccccc12	mol4596	CSc1nncc2ccccc12
3.49	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
2.01	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.97	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.95	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.94	IUPAC digitized pKa	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.51	Datawarrior	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
1.5	OCHEM	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.50999999046326	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.4300000667572	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
3.49000000953674	QSARToolbox	1	0	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	c1ccc2ncncc2c1	mol4599	c1ccc2ncncc2c1
-5.5	QSARToolbox	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1
-4.51	AttenGpKa training set	2	1	c1ccc2[nH+]c[nH+]cc2c1	c1ccc2[nH+]cncc2c1,c1ccc2nc[nH+]cc2c1	mol4599	c1ccc2ncncc2c1
4.75	IUPAC digitized pKa	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.81	IUPAC digitized pKa	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.8	Datawarrior	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.8000002	OCHEM	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.78000020980835	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82000017166138	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.80999994277954	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.43	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
5.7	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.84	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.79	Datawarrior	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.84999990463257	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.73000001907349	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.69999980926514	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
5.84000015258789	QSARToolbox	1	0	Nc1[nH+]cnc2ccccc12,[NH3+]c1ncnc2ccccc12,Nc1nc[nH+]c2ccccc12	Nc1ncnc2ccccc12	mol4601	Nc1ncnc2ccccc12
3.56	IUPAC digitized pKa	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.57	Datawarrior	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.5699999	OCHEM	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.5699999332428	QSARToolbox	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.55999994277954	QSARToolbox	1	0	Nc1cccc2nc[nH+]cc12,[NH3+]c1cccc2ncncc12,Nc1cccc2[nH+]cncc12	Nc1cccc2ncncc12	mol4602	Nc1cccc2ncncc12
3.28	IUPAC digitized pKa	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
3.29	Datawarrior	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
3.28999996185303	QSARToolbox	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
3.27999997138977	QSARToolbox	1	0	[NH3+]c1ccc2ncncc2c1,Nc1ccc2[nH+]cncc2c1,Nc1ccc2nc[nH+]cc2c1	Nc1ccc2ncncc2c1	mol4603	Nc1ccc2ncncc2c1
4.59	IUPAC digitized pKa	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.6	Datawarrior	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.5999999	OCHEM	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.59999990463257	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
4.59000015258789	QSARToolbox	1	0	Nc1ccc2cnc[nH+]c2c1,Nc1ccc2c[nH+]cnc2c1,[NH3+]c1ccc2cncnc2c1	Nc1ccc2cncnc2c1	mol4604	Nc1ccc2cncnc2c1
2.8	IUPAC digitized pKa	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
2.81	Datawarrior	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
2.8099999	OCHEM	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
2.80999994277954	QSARToolbox	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
2.79999995231628	QSARToolbox	1	0	Nc1cccc2cnc[nH+]c12,[NH3+]c1cccc2cncnc12,Nc1cccc2c[nH+]cnc12	Nc1cccc2cncnc12	mol4605	Nc1cccc2cncnc12
9.36	IUPAC digitized pKa	0	-1	CC(C)(C)[C@H]1NC=Nc2ccccc21	CC(C)(C)[C@H]1[N-]C=Nc2ccccc21	mol4606	CC(C)(C)C1NC=Nc2ccccc21
-1.6	IUPAC digitized pKa	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
-1.60000002384186	QSARToolbox	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
1.80999994277954	QSARToolbox	1	0	Clc1ncc2ccccc2[nH+]1,Clc1nc2ccccc2c[nH+]1	Clc1ncc2ccccc2n1	mol4607	Clc1ncc2ccccc2n1
9.17	IUPAC digitized pKa	1	0	C1=[NH+]c2ccccc2CN1	C1=Nc2ccccc2CN1	mol4614	C1=Nc2ccccc2CN1
9.21	AttenGpKa training set	1	0	C1=[NH+]c2ccccc2CN1	C1=Nc2ccccc2CN1	mol4614	C1=Nc2ccccc2CN1
7.77	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2ccccc21	O[C@H]1NC=Nc2ccccc21	mol4615	OC1NC=Nc2ccccc21
7.62	IUPAC digitized pKa	1	0	CN1C=[NH+]c2ccccc2[C@@H]1O	CN1C=Nc2ccccc2[C@@H]1O	mol4617	CN1C=Nc2ccccc2C1O
12.47	AttenGpKa training set	0	-1	CN1C=Nc2ccccc2[C@@H]1O	CN1C=Nc2ccccc2[C@@H]1[O-]	mol4617	CN1C=Nc2ccccc2C1O
7.66	IUPAC digitized pKa	1	0	CO[C@H]1c2ccccc2[NH+]=CN1C	CO[C@H]1c2ccccc2N=CN1C	mol4619	COC1c2ccccc2N=CN1C
9.41	IUPAC digitized pKa	1	0	CN1C=[NH+]Cc2ccccc21	CN1C=NCc2ccccc21	mol4620	CN1C=NCc2ccccc21
9.43	AttenGpKa training set	1	0	CN1C=[NH+]Cc2ccccc21	CN1C=NCc2ccccc21	mol4620	CN1C=NCc2ccccc21
10.14	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccccc2CN1	CC1=Nc2ccccc2CN1	mol4621	CC1=Nc2ccccc2CN1
10.16	AttenGpKa training set	1	0	CC1=[NH+]c2ccccc2CN1	CC1=Nc2ccccc2CN1	mol4621	CC1=Nc2ccccc2CN1
9.22	IUPAC digitized pKa	1	0	CN1C=[NH+]c2ccccc2C1	CN1C=Nc2ccccc2C1	mol4622	CN1C=Nc2ccccc2C1
9.23	AttenGpKa training set	1	0	CN1C=[NH+]c2ccccc2C1	CN1C=Nc2ccccc2C1	mol4622	CN1C=Nc2ccccc2C1
9.15	IUPAC digitized pKa	1	0	C[C@@H]1NC=[NH+]c2ccccc21	C[C@@H]1NC=Nc2ccccc21	mol4623	CC1NC=Nc2ccccc21
9.19	AttenGpKa training set	0	-1	C[C@@H]1NC=Nc2ccccc21	C[C@@H]1[N-]C=Nc2ccccc21	mol4623	CC1NC=Nc2ccccc21
3.15	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=O)c2ccccc21	Cn1cnc(=O)c2ccccc21	mol4624	Cn1cnc(=O)c2ccccc21
2.96	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=S)c2ccccc21	Cn1cnc(=S)c2ccccc21	mol4627	Cn1cnc(=S)c2ccccc21
2.5	IUPAC digitized pKa	1	0	Oc1nc2ccccc2c(O)[nH+]1,Oc1nc(O)c2ccccc2[nH+]1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
9.78	IUPAC digitized pKa	0	-1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	[O-]c1nc(O)nc2ccccc12,[O-]c1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
9.82	IUPAC digitized pKa	0	-1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	[O-]c1nc(O)nc2ccccc12,[O-]c1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
9.77999973297119	QSARToolbox	0	-1	[O-]c1nc(O)[nH+]c2ccccc12,Oc1nc(O)c2ccccc2n1	[O-]c1nc(O)nc2ccccc12,[O-]c1nc(O)c2ccccc2n1	mol4629	Oc1nc(O)c2ccccc2n1
10.73	IUPAC digitized pKa	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
10.69	Datawarrior	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.3	Datawarrior	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
10.6899995803833	QSARToolbox	0	-1	Oc1ncc2ccccc2n1	[O-]c1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.29999995231628	QSARToolbox	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.73000001907349	QSARToolbox	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
1.32	AttenGpKa training set	1	0	Oc1ncc2ccccc2[nH+]1,Oc1nc2ccccc2c[nH+]1	Oc1ncc2ccccc2n1	mol1426	Oc1ncc2ccccc2n1
2.06	IUPAC digitized pKa	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.87	IUPAC digitized pKa	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.81	Datawarrior	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.12	Datawarrior	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
2.1199999	OCHEM	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.8100004	OCHEM	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.8100004196167	QSARToolbox	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11999988555908	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
2.59999990463257	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
9.86999988555908	QSARToolbox	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.84	AttenGpKa training set	0	-1	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11	AttenGpKa training set	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12,[O-]c1nc[nH+]c2ccccc12	mol1427	Oc1ncnc2ccccc12
3.62	IUPAC digitized pKa	1	0	Oc1cccc2nc[nH+]cc12,Oc1cccc2[nH+]cncc12,[O-]c1cccc2[nH+]c[nH+]cc12	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	mol1428	Oc1cccc2ncncc12
7.41	IUPAC digitized pKa	0	-1	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	[O-]c1cccc2ncncc12	mol1428	Oc1cccc2ncncc12
3.61999988555908	QSARToolbox	1	0	Oc1cccc2nc[nH+]cc12,Oc1cccc2[nH+]cncc12,[O-]c1cccc2[nH+]c[nH+]cc12	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	mol1428	Oc1cccc2ncncc12
7.40999984741211	QSARToolbox	0	-1	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	[O-]c1cccc2ncncc12	mol1428	Oc1cccc2ncncc12
3.64	AttenGpKa training set	1	0	Oc1cccc2nc[nH+]cc12,Oc1cccc2[nH+]cncc12,[O-]c1cccc2[nH+]c[nH+]cc12	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	mol1428	Oc1cccc2ncncc12
7.39	AttenGpKa training set	0	-1	Oc1cccc2ncncc12,[O-]c1cccc2nc[nH+]cc12,[O-]c1cccc2[nH+]cncc12	[O-]c1cccc2ncncc12	mol1428	Oc1cccc2ncncc12
3.1	IUPAC digitized pKa	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.21	IUPAC digitized pKa	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.19	Datawarrior	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.12	Datawarrior	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.1899996	OCHEM	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.1199999	OCHEM	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.1899995803833	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.11999988555908	QSARToolbox	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.09999990463257	QSARToolbox	1	0	[O-]c1ccc2[nH+]c[nH+]cc2c1,Oc1ccc2[nH+]cncc2c1,Oc1ccc2nc[nH+]cc2c1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
8.21000003814697	QSARToolbox	0	-1	[O-]c1ccc2[nH+]cncc2c1,[O-]c1ccc2nc[nH+]cc2c1,Oc1ccc2ncncc2c1	[O-]c1ccc2ncncc2c1	mol1429	Oc1ccc2ncncc2c1
3.2	IUPAC digitized pKa	1	0	Oc1ccc2cnc[nH+]c2c1,Oc1ccc2c[nH+]cnc2c1,[O-]c1ccc2c[nH+]c[nH+]c2c1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
7.39	IUPAC digitized pKa	0	-1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	[O-]c1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
3.20000004768372	QSARToolbox	1	0	Oc1ccc2cnc[nH+]c2c1,Oc1ccc2c[nH+]cnc2c1,[O-]c1ccc2c[nH+]c[nH+]c2c1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
7.3899998664856	QSARToolbox	0	-1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	[O-]c1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
3.22	AttenGpKa training set	1	0	Oc1ccc2cnc[nH+]c2c1,Oc1ccc2c[nH+]cnc2c1,[O-]c1ccc2c[nH+]c[nH+]c2c1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
7.37	AttenGpKa training set	0	-1	[O-]c1ccc2cnc[nH+]c2c1,[O-]c1ccc2c[nH+]cnc2c1,Oc1ccc2cncnc2c1	[O-]c1ccc2cncnc2c1	mol2158	Oc1ccc2cncnc2c1
3.37	IUPAC digitized pKa	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.67	IUPAC digitized pKa	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.36	IUPAC digitized pKa	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.54	IUPAC digitized pKa	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.65	Datawarrior	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41	Datawarrior	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.6499996	OCHEM	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.4100001	OCHEM	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.64999961853027	QSARToolbox	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41000008583069	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.36999988555908	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.35999989509583	QSARToolbox	1	0	[O-]c1cccc2c[nH+]c[nH+]c12,Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.67000007629395	QSARToolbox	0	-1	[O-]c1cccc2cnc[nH+]c12,[O-]c1cccc2c[nH+]cnc12,Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.79	IUPAC digitized pKa	1	0	Cc1nc(C)c2cccc(O)c2[nH+]1,Cc1[nH+]c(C)c2cccc([O-])c2[nH+]1,Cc1nc2c(O)cccc2c(C)[nH+]1	Cc1nc(C)c2cccc([O-])c2[nH+]1,Cc1nc2c([O-])cccc2c(C)[nH+]1,Cc1nc(C)c2cccc(O)c2n1	mol1431	Cc1nc(C)c2cccc(O)c2n1
9.41	IUPAC digitized pKa	0	-1	Cc1nc(C)c2cccc([O-])c2[nH+]1,Cc1nc2c([O-])cccc2c(C)[nH+]1,Cc1nc(C)c2cccc(O)c2n1	Cc1nc(C)c2cccc([O-])c2n1	mol1431	Cc1nc(C)c2cccc(O)c2n1
2.88	IUPAC digitized pKa	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.77	IUPAC digitized pKa	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.75	Datawarrior	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.9	Datawarrior	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.9000001	OCHEM	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.7	OCHEM	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.90000009536743	QSARToolbox	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
2.88000011444092	QSARToolbox	1	0	Cc1[nH+]c[nH+]c2c([O-])cccc12,Cc1nc[nH+]c2c(O)cccc12,Cc1[nH+]cnc2c(O)cccc12	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.77000045776367	QSARToolbox	0	-1	Cc1nc[nH+]c2c([O-])cccc12,Cc1ncnc2c(O)cccc12,Cc1[nH+]cnc2c([O-])cccc12	Cc1ncnc2c([O-])cccc12	mol1432	Cc1ncnc2c(O)cccc12
8.18	IUPAC digitized pKa	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.2	OCHEM	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
0.259999990463257	QSARToolbox	1	0	Sc1nc2ccccc2c[nH+]1,Sc1ncc2ccccc2[nH+]1	Sc1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.18000030517578	QSARToolbox	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
0.26	AttenGpKa training set	1	0	Sc1nc2ccccc2c[nH+]1,Sc1ncc2ccccc2[nH+]1	Sc1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.14	AttenGpKa training set	0	-1	Sc1ncc2ccccc2n1	[S-]c1ncc2ccccc2n1	mol4631	Sc1ncc2ccccc2n1
8.47	IUPAC digitized pKa	0	-1	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	[S-]c1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
1.50999999046326	QSARToolbox	1	0	Sc1[nH+]cnc2ccccc12,Sc1nc[nH+]c2ccccc12	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
8.47000026702881	QSARToolbox	0	-1	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	[S-]c1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
1.51	AttenGpKa training set	1	0	Sc1[nH+]cnc2ccccc12,Sc1nc[nH+]c2ccccc12	[S-]c1nc[nH+]c2ccccc12,Sc1ncnc2ccccc12	mol4632	Sc1ncnc2ccccc12
1.31	IUPAC digitized pKa	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
1.3099999	OCHEM	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
1.455	OCHEM	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
1.30999994277954	QSARToolbox	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
1.60000002384186	QSARToolbox	1	0	COc1nc2ccccc2c[nH+]1,COc1ncc2ccccc2[nH+]1	COc1ncc2ccccc2n1	mol4633	COc1ncc2ccccc2n1
3.07	IUPAC digitized pKa	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
3.13	Datawarrior	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
3.1300001	OCHEM	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
3.13000011444092	QSARToolbox	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
3.70000004768372	QSARToolbox	1	0	COc1nc[nH+]c2ccccc12,COc1[nH+]cnc2ccccc12	COc1ncnc2ccccc12	mol4634	COc1ncnc2ccccc12
2.35	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.75	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.52	Datawarrior	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.51999998092651	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.44000005722046	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.34999990463257	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
-4.40000009536743	QSARToolbox	2	1	Cc1[nH+]c[nH+]c2ccccc12	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	mol4640	Cc1ncnc2ccccc12
3.73	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2[nH+]cncc12,O=[N+]([O-])c1cccc2nc[nH+]cc12	O=[N+]([O-])c1cccc2ncncc12	mol4647	O=[N+]([O-])c1cccc2ncncc12
3.73000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]cncc12,O=[N+]([O-])c1cccc2nc[nH+]cc12	O=[N+]([O-])c1cccc2ncncc12	mol4647	O=[N+]([O-])c1cccc2ncncc12
3.75	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH+]cncc12,O=[N+]([O-])c1cccc2nc[nH+]cc12	O=[N+]([O-])c1cccc2ncncc12	mol4647	O=[N+]([O-])c1cccc2ncncc12
4.16	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
4.15999984741211	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
4.18	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
4.03	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2cnc[nH+]c2c1,O=[N+]([O-])c1ccc2c[nH+]cnc2c1	O=[N+]([O-])c1ccc2cncnc2c1	mol4649	O=[N+]([O-])c1ccc2cncnc2c1
4.05	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2cnc[nH+]c2c1,O=[N+]([O-])c1ccc2c[nH+]cnc2c1	O=[N+]([O-])c1ccc2cncnc2c1	mol4649	O=[N+]([O-])c1ccc2cncnc2c1
3.98	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2cnc[nH+]c12,O=[N+]([O-])c1cccc2c[nH+]cnc12	O=[N+]([O-])c1cccc2cncnc12	mol4650	O=[N+]([O-])c1cccc2cncnc12
3.98000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cccc2cnc[nH+]c12,O=[N+]([O-])c1cccc2c[nH+]cnc12	O=[N+]([O-])c1cccc2cncnc12	mol4650	O=[N+]([O-])c1cccc2cncnc12
4.0	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2cnc[nH+]c12,O=[N+]([O-])c1cccc2c[nH+]cnc12	O=[N+]([O-])c1cccc2cncnc12	mol4650	O=[N+]([O-])c1cccc2cncnc12
7.63	IUPAC digitized pKa	1	0	c1ccc2c(c1)CNC[NH2+]2,c1ccc2c(c1)C[NH2+]CN2	c1ccc2c(c1)CNCN2	mol4651	c1ccc2c(c1)CNCN2
1.54	IUPAC digitized pKa	1	0	[O-][n+]1c[nH+]c2cc(Cl)ccc2c1,O[n+]1cnc2cc(Cl)ccc2c1	[O-][n+]1cnc2cc(Cl)ccc2c1	mol4653	[O-][n+]1cnc2cc(Cl)ccc2c1
0.4	IUPAC digitized pKa	1	0	Cc1ccc2c(C)[n+]([O-])c[nH+]c2c1,Cc1ccc2c(C)[n+](O)cnc2c1	Cc1ccc2c(C)[n+]([O-])cnc2c1	mol4654	Cc1ccc2c(C)[n+]([O-])cnc2c1
1.2	IUPAC digitized pKa	1	0	COc1cccc2nc[n+](O)cc12,COc1cccc2[nH+]c[n+]([O-])cc12	COc1cccc2nc[n+]([O-])cc12	mol4655	COc1cccc2nc[n+]([O-])cc12
0.66	IUPAC digitized pKa	1	0	COc1ccc2c[n+](O)cnc2c1,COc1ccc2c[n+]([O-])c[nH+]c2c1	COc1ccc2c[n+]([O-])cnc2c1	mol4657	COc1ccc2c[n+]([O-])cnc2c1
0.96	IUPAC digitized pKa	1	0	COc1ccc2c[n+](O)cnc2c1,COc1ccc2c[n+]([O-])c[nH+]c2c1	COc1ccc2c[n+]([O-])cnc2c1	mol4657	COc1ccc2c[n+]([O-])cnc2c1
0.7	IUPAC digitized pKa	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.64	Datawarrior	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.72	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.63999999	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.4	OCHEM	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.6	Baltruschat ChEMBL	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.560000002384186	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.72000002861023	QSARToolbox	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
0.58	AttenGpKa training set	1	0	c1ccc2[nH+]ccnc2c1	c1ccc2nccnc2c1	mol4663	c1ccc2nccnc2c1
-5.52	AttenGpKa training set	2	1	c1ccc2[nH+]cc[nH+]c2c1	c1ccc2[nH+]ccnc2c1	mol4663	c1ccc2nccnc2c1
3.93	IUPAC digitized pKa	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.87	IUPAC digitized pKa	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.9300001	OCHEM	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.9	OCHEM	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.90000009536743	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.96000003814697	QSARToolbox	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
3.96	AttenGpKa training set	1	0	Nc1cnc2ccccc2[nH+]1,Nc1c[nH+]c2ccccc2n1,[NH3+]c1cnc2ccccc2n1	Nc1cnc2ccccc2n1	mol4664	Nc1cnc2ccccc2n1
2.59	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.62	Datawarrior	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.6199999	OCHEM	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.6	OCHEM	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.61999988555908	QSARToolbox	1	0	Nc1cccc2[nH+]ccnc12,Nc1cccc2ncc[nH+]c12,[NH3+]c1cccc2nccnc12	Nc1cccc2nccnc12	mol4665	Nc1cccc2nccnc12
2.92	IUPAC digitized pKa	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
2.95	Datawarrior	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
2.9	OCHEM	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
2.95000004768372	QSARToolbox	1	0	[NH3+]c1ccc2nccnc2c1,Nc1ccc2[nH+]ccnc2c1,Nc1ccc2ncc[nH+]c2c1	Nc1ccc2nccnc2c1	mol4666	Nc1ccc2nccnc2c1
4.68	IUPAC digitized pKa	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
4.7	Datawarrior	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
4.6999998	OCHEM	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
4.69999980926514	QSARToolbox	1	0	Nc1nc2ccccc2nc1[NH3+],Nc1nc2ccccc2[nH+]c1N	Nc1nc2ccccc2nc1N	mol4668	Nc1nc2ccccc2nc1N
9.14	IUPAC digitized pKa	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.1	Datawarrior	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
-1.37	Datawarrior	1	0	Oc1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2[nH+]1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.1000004	OCHEM	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.07999992370606	QSARToolbox	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.11999988555908	QSARToolbox	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
9.08	AttenGpKa training set	0	-1	[O-]c1c[nH+]c2ccccc2n1,Oc1cnc2ccccc2n1	[O-]c1cnc2ccccc2n1	mol1434	Oc1cnc2ccccc2n1
0.9	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
8.68	IUPAC digitized pKa	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.8	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
8.75	IUPAC digitized pKa	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.8	Datawarrior	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.85	Datawarrior	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
8.8000002	OCHEM	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.85000002	OCHEM	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
0.899999976158142	QSARToolbox	1	0	Oc1cccc2[nH+]ccnc12,[O-]c1cccc2[nH+]cc[nH+]c12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	mol1435	Oc1cccc2nccnc12
8.85000038146973	QSARToolbox	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.65	AttenGpKa training set	0	-1	Oc1cccc2nccnc12,[O-]c1cccc2[nH+]ccnc12,[O-]c1cccc2ncc[nH+]c12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
7.94	IUPAC digitized pKa	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
7.92	Datawarrior	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
1.4	Datawarrior	1	0	[O-]c1ccc2[nH+]cc[nH+]c2c1,Oc1ccc2ncc[nH+]c2c1,Oc1ccc2[nH+]ccnc2c1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	mol2480	Oc1ccc2nccnc2c1
7.9200001	OCHEM	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
1.39999997615814	QSARToolbox	1	0	[O-]c1ccc2[nH+]cc[nH+]c2c1,Oc1ccc2ncc[nH+]c2c1,Oc1ccc2[nH+]ccnc2c1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	mol2480	Oc1ccc2nccnc2c1
7.92000007629395	QSARToolbox	0	-1	Oc1ccc2nccnc2c1,[O-]c1ccc2ncc[nH+]c2c1,[O-]c1ccc2[nH+]ccnc2c1	[O-]c1ccc2nccnc2c1	mol2480	Oc1ccc2nccnc2c1
9.9	IUPAC digitized pKa	0	-1	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	Cc1nc2ccccc2nc1[O-]	mol1436	Cc1nc2ccccc2nc1O
9.88	Datawarrior	0	-1	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	Cc1nc2ccccc2nc1[O-]	mol1436	Cc1nc2ccccc2nc1O
0.48	Datawarrior	1	0	Cc1nc2ccccc2[nH+]c1O,Cc1[nH+]c2ccccc2nc1O	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	mol1436	Cc1nc2ccccc2nc1O
0.47999999	OCHEM	1	0	Cc1nc2ccccc2[nH+]c1O,Cc1[nH+]c2ccccc2nc1O	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	mol1436	Cc1nc2ccccc2nc1O
9.8800001	OCHEM	0	-1	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	Cc1nc2ccccc2nc1[O-]	mol1436	Cc1nc2ccccc2nc1O
0.479999989271164	QSARToolbox	1	0	Cc1nc2ccccc2[nH+]c1O,Cc1[nH+]c2ccccc2nc1O	Cc1[nH+]c2ccccc2nc1[O-],Cc1nc2ccccc2nc1O	mol1436	Cc1nc2ccccc2nc1O
7.2	IUPAC digitized pKa	0	-1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	[S-]c1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
-1.11	Datawarrior	1	0	Sc1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2[nH+]1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
-1.24	AttenGpKa training set	1	0	Sc1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2[nH+]1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
7.16	AttenGpKa training set	0	-1	[S-]c1c[nH+]c2ccccc2n1,Sc1cnc2ccccc2n1	[S-]c1cnc2ccccc2n1	mol4674	Sc1cnc2ccccc2n1
0.95	IUPAC digitized pKa	1	0	Cc1c[nH+]c2ccccc2n1,Cc1cnc2ccccc2[nH+]1	Cc1cnc2ccccc2n1	mol4677	Cc1cnc2ccccc2n1
0.94999999	OCHEM	1	0	Cc1c[nH+]c2ccccc2n1,Cc1cnc2ccccc2[nH+]1	Cc1cnc2ccccc2n1	mol4677	Cc1cnc2ccccc2n1
0.949999988079071	QSARToolbox	1	0	Cc1c[nH+]c2ccccc2n1,Cc1cnc2ccccc2[nH+]1	Cc1cnc2ccccc2n1	mol4677	Cc1cnc2ccccc2n1
4.07	IUPAC digitized pKa	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.1	Datawarrior	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.0999999	OCHEM	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.09999990463257	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.69999980926514	QSARToolbox	1	0	CNc1cnc2ccccc2[nH+]1,C[NH2+]c1cnc2ccccc2n1,CNc1c[nH+]c2ccccc2n1	CNc1cnc2ccccc2n1	mol4678	CNc1cnc2ccccc2n1
4.84	IUPAC digitized pKa	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
2.11	IUPAC digitized pKa	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2
4.8400002	OCHEM	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
2.10999989509583	QSARToolbox	2	1	c1ccc2c(c1)[NH2+]CC[NH2+]2	c1ccc2c(c1)NCC[NH2+]2	mol4680	c1ccc2c(c1)NCCN2
4.84000015258789	QSARToolbox	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
4.48	AttenGpKa training set	1	0	c1ccc2c(c1)NCC[NH2+]2	c1ccc2c(c1)NCCN2	mol4680	c1ccc2c(c1)NCCN2
5.26	IUPAC digitized pKa	1	0	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	COc1ccc2c(c1)NCCN2	mol4681	COc1ccc2c(c1)NCCN2
1.93	IUPAC digitized pKa	2	1	COc1ccc2c(c1)[NH2+]CC[NH2+]2	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	mol4681	COc1ccc2c(c1)NCCN2
5.2600002	OCHEM	1	0	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	COc1ccc2c(c1)NCCN2	mol4681	COc1ccc2c(c1)NCCN2
1.92999994754791	QSARToolbox	2	1	COc1ccc2c(c1)[NH2+]CC[NH2+]2	COc1ccc2c(c1)NCC[NH2+]2,COc1ccc2c(c1)[NH2+]CCN2	mol4681	COc1ccc2c(c1)NCCN2
4.97	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	Cc1ccc2c(c1)NCCN2	mol4682	Cc1ccc2c(c1)NCCN2
2.03	IUPAC digitized pKa	2	1	Cc1ccc2c(c1)[NH2+]CC[NH2+]2	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	mol4682	Cc1ccc2c(c1)NCCN2
4.9699998	OCHEM	1	0	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	Cc1ccc2c(c1)NCCN2	mol4682	Cc1ccc2c(c1)NCCN2
2.02999997138977	QSARToolbox	2	1	Cc1ccc2c(c1)[NH2+]CC[NH2+]2	Cc1ccc2c(c1)[NH2+]CCN2,Cc1ccc2c(c1)NCC[NH2+]2	mol4682	Cc1ccc2c(c1)NCCN2
8.19	IUPAC digitized pKa	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
4.18	IUPAC digitized pKa	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
8.82	IUPAC digitized pKa	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
2.97	IUPAC digitized pKa	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
8.75	Datawarrior	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.07	Datawarrior	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
11.0500001907349	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.20000004768372	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
5.40000009536743	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
9.0	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.47000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.69999980926514	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
8.72000026702881	QSARToolbox	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
3.29999995231628	QSARToolbox	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
8.71	AttenGpKa training set	1	0	C1C[NH+]2CCN1CC2	C1CN2CCN1CC2	mol4683	C1CN2CCN1CC2
2.96	AttenGpKa training set	2	1	C1C[NH+]2CC[NH+]1CC2	C1C[NH+]2CCN1CC2	mol4683	C1CN2CCN1CC2
1.6	IUPAC digitized pKa	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.64	IUPAC digitized pKa	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.2	IUPAC digitized pKa	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.37	IUPAC digitized pKa	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.11	IUPAC digitized pKa	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.39	Datawarrior	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.62	OCHEM	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.3900003	OCHEM	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.6	Baltruschat ChEMBL	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.56999969482422	QSARToolbox	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
1.60000002384186	QSARToolbox	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.4399995803833	QSARToolbox	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.51	AttenGpKa training set	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
8.57	AttenGpKa training set	0	-1	c1ccc2[nH]nnc2c1	c1ccc2[n-]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
1.01	AttenGpKa training set	1	0	c1ccc2[nH][nH+]nc2c1,c1ccc2[nH+]n[nH]c2c1	c1ccc2[nH]nnc2c1	mol4684	c1ccc2[nH]nnc2c1
3.92	IUPAC digitized pKa	1	0	c1c[nH+]c2nc[nH]c2c1,c1cnc2[nH+]c[nH]c2c1	c1cnc2nc[nH]c2c1	mol4685	c1cnc2nc[nH]c2c1
11.11	IUPAC digitized pKa	0	-1	c1cnc2nc[nH]c2c1	c1cnc2nc[n-]c2c1	mol4685	c1cnc2nc[nH]c2c1
3.95	Datawarrior	1	0	c1c[nH+]c2nc[nH]c2c1,c1cnc2[nH+]c[nH]c2c1	c1cnc2nc[nH]c2c1	mol4685	c1cnc2nc[nH]c2c1
11.08	Datawarrior	0	-1	c1cnc2nc[nH]c2c1	c1cnc2nc[n-]c2c1	mol4685	c1cnc2nc[nH]c2c1
8.98	IUPAC digitized pKa	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.95	Datawarrior	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.9499998	OCHEM	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
2.0	QSARToolbox	1	0	[O-]c1nc[nH+]c2ccc[nH+]c12,Oc1nc[nH+]c2cccnc12,Oc1ncnc2ccc[nH+]c12,Oc1[nH+]cnc2cccnc12	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.94999980926514	QSARToolbox	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
8.97999954223633	QSARToolbox	0	-1	[O-]c1nc[nH+]c2cccnc12,[O-]c1ncnc2ccc[nH+]c12,Oc1ncnc2cccnc12	[O-]c1ncnc2cccnc12	mol4688	Oc1ncnc2cccnc12
1.81	IUPAC digitized pKa	1	0	Oc1ncc2cccnc2[nH+]1,Oc1nc2ncccc2c[nH+]1,Oc1ncc2ccc[nH+]c2n1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	mol1438	Oc1ncc2cccnc2n1
8.98	Hunt	0	-1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	[O-]c1ncc2cccnc2n1	mol1438	Oc1ncc2cccnc2n1
1.80999994277954	QSARToolbox	1	0	Oc1ncc2cccnc2[nH+]1,Oc1nc2ncccc2c[nH+]1,Oc1ncc2ccc[nH+]c2n1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	mol1438	Oc1ncc2cccnc2n1
1.60000002384186	QSARToolbox	1	0	Oc1ncc2cccnc2[nH+]1,Oc1nc2ncccc2c[nH+]1,Oc1ncc2ccc[nH+]c2n1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	mol1438	Oc1ncc2cccnc2n1
9.1	AttenGpKa training set	0	-1	Oc1ncc2cccnc2n1,[O-]c1ncc2ccc[nH+]c2n1	[O-]c1ncc2cccnc2n1	mol1438	Oc1ncc2cccnc2n1
1.2	IUPAC digitized pKa	1	0	c1cnc2[nH+]ccnc2c1,c1c[nH+]c2nccnc2c1,c1cnc2ncc[nH+]c2c1	c1cnc2nccnc2c1	mol4689	c1cnc2nccnc2c1
1.20000004768372	QSARToolbox	1	0	c1cnc2[nH+]ccnc2c1,c1c[nH+]c2nccnc2c1,c1cnc2ncc[nH+]c2c1	c1cnc2nccnc2c1	mol4689	c1cnc2nccnc2c1
4.25	IUPAC digitized pKa	1	0	Nc1ccc2nccnc2[nH+]1,[NH3+]c1ccc2nccnc2n1,Nc1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]ccnc2n1	Nc1ccc2nccnc2n1	mol2481	Nc1ccc2nccnc2n1
-2.0	Hunt	2	1	[NH3+]c1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]cc[nH+]c2n1,Nc1ccc2[nH+]ccnc2[nH+]1,[NH3+]c1ccc2[nH+]ccnc2n1,[NH3+]c1ccc2nccnc2[nH+]1,Nc1ccc2ncc[nH+]c2[nH+]1	Nc1ccc2nccnc2[nH+]1,[NH3+]c1ccc2nccnc2n1,Nc1ccc2ncc[nH+]c2n1,Nc1ccc2[nH+]ccnc2n1	mol2481	Nc1ccc2nccnc2n1
5.24	IUPAC digitized pKa	1	0	[O-]C1=Nc2ccc[nH+]c2[NH2+]C1,OC1=Nc2cccnc2[NH2+]C1,OC1=Nc2ccc[nH+]c2NC1,OC1=[NH+]c2cccnc2NC1	OC1=Nc2cccnc2NC1,[O-]C1=Nc2cccnc2[NH2+]C1,[O-]C1=Nc2ccc[nH+]c2NC1	mol4690	OC1=Nc2cccnc2NC1
12.11	IUPAC digitized pKa	-1	-2	[O-]C1=Nc2cccnc2NC1	[O-]C1=Nc2cccnc2[N-]C1	mol4690	OC1=Nc2cccnc2NC1
8.49	IUPAC digitized pKa	0	-1	[O-]c1nc2cccnc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2nc1O,Oc1nc2cccnc2nc1O,[O-]c1nc2[nH+]cccc2nc1O,[O-]c1nc2ncccc2[nH+]c1O	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
11.86	IUPAC digitized pKa	-1	-2	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	[O-]c1nc2cccnc2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
0.100000001490116	QSARToolbox	1	0	Oc1nc2cccnc2[nH+]c1O,[O-]c1nc2[nH+]cccc2[nH+]c1O,Oc1nc2ccc[nH+]c2nc1O,Oc1nc2ncccc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2[nH+]c1O	[O-]c1nc2cccnc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2nc1O,Oc1nc2cccnc2nc1O,[O-]c1nc2[nH+]cccc2nc1O,[O-]c1nc2ncccc2[nH+]c1O	mol4691	Oc1nc2cccnc2nc1O
8.48999977111816	QSARToolbox	0	-1	[O-]c1nc2cccnc2[nH+]c1O,[O-]c1nc2ccc[nH+]c2nc1O,Oc1nc2cccnc2nc1O,[O-]c1nc2[nH+]cccc2nc1O,[O-]c1nc2ncccc2[nH+]c1O	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
11.8599996566772	QSARToolbox	-1	-2	[O-]c1nc2cccnc2nc1O,[O-]c1nc2ncccc2nc1O,[O-]c1nc2ccc[nH+]c2nc1[O-]	[O-]c1nc2cccnc2nc1[O-]	mol4691	Oc1nc2cccnc2nc1O
2.7	IUPAC digitized pKa	1	0	Oc1cnc2[nH+]cccc2n1,[O-]c1c[nH+]c2[nH+]cccc2n1,Oc1cnc2ncccc2[nH+]1,Oc1c[nH+]c2ncccc2n1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	mol1835	Oc1cnc2ncccc2n1
7.88	IUPAC digitized pKa	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
7.91	IUPAC digitized pKa	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
2.70000004768372	QSARToolbox	1	0	Oc1cnc2[nH+]cccc2n1,[O-]c1c[nH+]c2[nH+]cccc2n1,Oc1cnc2ncccc2[nH+]1,Oc1c[nH+]c2ncccc2n1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	mol1835	Oc1cnc2ncccc2n1
3.9300000667572	QSARToolbox	1	0	Oc1cnc2[nH+]cccc2n1,[O-]c1c[nH+]c2[nH+]cccc2n1,Oc1cnc2ncccc2[nH+]1,Oc1c[nH+]c2ncccc2n1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	mol1835	Oc1cnc2ncccc2n1
7.88000011444092	QSARToolbox	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1c[nH+]c2ncccc2n1,Oc1cnc2ncccc2n1,[O-]c1cnc2[nH+]cccc2n1	[O-]c1cnc2ncccc2n1	mol1835	Oc1cnc2ncccc2n1
8.03	IUPAC digitized pKa	0	-1	[O-]c1c[nH+]c2cccnc2n1,[O-]c1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2n1	[O-]c1cnc2cccnc2n1	mol4692	Oc1cnc2cccnc2n1
0.119999997317791	QSARToolbox	1	0	Oc1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2[nH+]1,[O-]c1c[nH+]c2ccc[nH+]c2n1,Oc1c[nH+]c2cccnc2n1	[O-]c1c[nH+]c2cccnc2n1,[O-]c1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2n1	mol4692	Oc1cnc2cccnc2n1
8.30000019073486	QSARToolbox	0	-1	[O-]c1c[nH+]c2cccnc2n1,[O-]c1cnc2ccc[nH+]c2n1,Oc1cnc2cccnc2n1	[O-]c1cnc2cccnc2n1	mol4692	Oc1cnc2cccnc2n1
8.81	IUPAC digitized pKa	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.78	Datawarrior	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.7799997	OCHEM	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.76000022888184	QSARToolbox	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
0.600000023841858	QSARToolbox	1	0	[O-]c1cc[nH+]c2ncc[nH+]c12,Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,[O-]c1cc[nH+]c2[nH+]ccnc12,[O-]c1ccnc2[nH+]cc[nH+]c12,Oc1cc[nH+]c2nccnc12	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	mol4693	Oc1ccnc2nccnc12
8.8100004196167	QSARToolbox	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
0.6	AttenGpKa training set	1	0	[O-]c1cc[nH+]c2ncc[nH+]c12,Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,[O-]c1cc[nH+]c2[nH+]ccnc12,[O-]c1ccnc2[nH+]cc[nH+]c12,Oc1cc[nH+]c2nccnc12	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	mol4693	Oc1ccnc2nccnc12
8.76	AttenGpKa training set	0	-1	[O-]c1ccnc2ncc[nH+]c12,[O-]c1ccnc2[nH+]ccnc12,Oc1ccnc2nccnc12,[O-]c1cc[nH+]c2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
3.05	IUPAC digitized pKa	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
2.5	IUPAC digitized pKa	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
2.42	IUPAC digitized pKa	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
2.57	IUPAC digitized pKa	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
2.4	OCHEM	1	0	c1cnc2c[nH+]ccc2n1,c1cc2ncc[nH+]c2cn1,c1cc2[nH+]ccnc2cn1	c1cc2nccnc2cn1	mol4694	c1cc2nccnc2cn1
7.92	IUPAC digitized pKa	0	-1	[O-]C1=Nc2c[nH+]ccc2NC1,[O-]C1=Nc2cnccc2[NH2+]C1,OC1=Nc2cnccc2NC1	[O-]C1=Nc2cnccc2NC1	mol4695	OC1=Nc2cnccc2NC1
12.13	IUPAC digitized pKa	-1	-2	[O-]C1=Nc2cnccc2NC1	[O-]C1=Nc2cnccc2[N-]C1	mol4695	OC1=Nc2cnccc2NC1
7.85	IUPAC digitized pKa	0	-1	C[C@H]1Nc2ccncc2N=C1O,C[C@H]1Nc2cc[nH+]cc2N=C1[O-],C[C@H]1[NH2+]c2ccncc2N=C1[O-]	C[C@H]1Nc2ccncc2N=C1[O-]	mol4696	CC1Nc2ccncc2N=C1O
12.28	IUPAC digitized pKa	-1	-2	C[C@H]1Nc2ccncc2N=C1[O-]	C[C@H]1[N-]c2ccncc2N=C1[O-]	mol4696	CC1Nc2ccncc2N=C1O
1.37	IUPAC digitized pKa	1	0	Oc1nc2cnccc2[nH+]c1O,[O-]c1nc2cc[nH+]cc2[nH+]c1O,Oc1nc2cc[nH+]cc2nc1O,[O-]c1nc2c[nH+]ccc2[nH+]c1O,Oc1nc2ccncc2[nH+]c1O	[O-]c1nc2cc[nH+]cc2nc1O,Oc1nc2ccncc2nc1O,[O-]c1nc2ccncc2[nH+]c1O,[O-]c1nc2c[nH+]ccc2nc1O,[O-]c1nc2cnccc2[nH+]c1O	mol4697	Oc1nc2ccncc2nc1O
8.08	IUPAC digitized pKa	0	-1	[O-]c1nc2cc[nH+]cc2nc1O,Oc1nc2ccncc2nc1O,[O-]c1nc2ccncc2[nH+]c1O,[O-]c1nc2c[nH+]ccc2nc1O,[O-]c1nc2cnccc2[nH+]c1O	[O-]c1nc2ccncc2nc1O,[O-]c1nc2cnccc2nc1O,[O-]c1nc2cc[nH+]cc2nc1[O-]	mol4697	Oc1nc2ccncc2nc1O
13.5	IUPAC digitized pKa	-1	-2	[O-]c1nc2ccncc2nc1O,[O-]c1nc2cnccc2nc1O,[O-]c1nc2cc[nH+]cc2nc1[O-]	[O-]c1nc2ccncc2nc1[O-]	mol4697	Oc1nc2ccncc2nc1O
3.76	IUPAC digitized pKa	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.9	IUPAC digitized pKa	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.75	IUPAC digitized pKa	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.91	IUPAC digitized pKa	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.75999999046326	QSARToolbox	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90000009536743	QSARToolbox	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1cnc2c[nH+]ccc2n1,[O-]c1c[nH+]c2cnccc2n1,Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
11.08	IUPAC digitized pKa	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
11.05	Datawarrior	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
8.64999961853027	QSARToolbox	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
-0.779999971389771	QSARToolbox	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2ncc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,[O-]c1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12
11.8000001907349	QSARToolbox	0	-1	[O-]c1nccc2ncc[nH+]c12,[O-]c1nccc2[nH+]ccnc12,Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
-0.78	AttenGpKa training set	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2ncc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,[O-]c1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12
4.57	IUPAC digitized pKa	1	0	Cc1nc2cc[nH+]cc2nc1O,Cc1[nH+]c2cc[nH+]cc2nc1[O-],Cc1[nH+]c2ccncc2nc1O,Cc1nc2ccncc2[nH+]c1O	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
8.33	IUPAC digitized pKa	0	-1	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	Cc1nc2ccncc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
4.57000017166138	QSARToolbox	1	0	Cc1nc2cc[nH+]cc2nc1O,Cc1[nH+]c2cc[nH+]cc2nc1[O-],Cc1[nH+]c2ccncc2nc1O,Cc1nc2ccncc2[nH+]c1O	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
4.55999994277954	QSARToolbox	1	0	Cc1nc2cc[nH+]cc2nc1O,Cc1[nH+]c2cc[nH+]cc2nc1[O-],Cc1[nH+]c2ccncc2nc1O,Cc1nc2ccncc2[nH+]c1O	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
8.32999992370606	QSARToolbox	0	-1	Cc1nc2ccncc2nc1O,Cc1[nH+]c2ccncc2nc1[O-],Cc1nc2cc[nH+]cc2nc1[O-]	Cc1nc2ccncc2nc1[O-]	mol2248	Cc1nc2ccncc2nc1O
4.09	IUPAC digitized pKa	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.13	Datawarrior	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.1300001	OCHEM	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.15000009536743	QSARToolbox	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.11999988555908	QSARToolbox	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
4.12	AttenGpKa training set	1	0	c1c[nH+]c2ncncc2n1,c1c[nH+]c2cncnc2n1,c1cnc2[nH+]cncc2n1,c1cnc2nc[nH+]cc2n1	c1cnc2ncncc2n1	mol4700	c1cnc2ncncc2n1
2.63	IUPAC digitized pKa	1	0	CC(=O)Nc1nc2nccnc2c[nH+]1,CC(=O)Nc1ncc2[nH+]ccnc2n1,CC(=O)Nc1ncc2nccnc2[nH+]1,CC(=O)Nc1ncc2ncc[nH+]c2n1	CC(=O)Nc1ncc2nccnc2n1	mol4701	CC(=O)Nc1ncc2nccnc2n1
2.67000007629395	QSARToolbox	1	0	CC(=O)Nc1nc2nccnc2c[nH+]1,CC(=O)Nc1ncc2[nH+]ccnc2n1,CC(=O)Nc1ncc2nccnc2[nH+]1,CC(=O)Nc1ncc2ncc[nH+]c2n1	CC(=O)Nc1ncc2nccnc2n1	mol4701	CC(=O)Nc1ncc2nccnc2n1
1.21	IUPAC digitized pKa	1	0	CC(=O)Nc1ncnc2[nH+]ccnc12,CC(=O)Nc1nc[nH+]c2nccnc12,CC(=O)Nc1ncnc2ncc[nH+]c12,CC(=O)Nc1[nH+]cnc2nccnc12	CC(=O)Nc1ncnc2nccnc12	mol4702	CC(=O)Nc1ncnc2nccnc12
1.21000003814697	QSARToolbox	1	0	CC(=O)Nc1ncnc2[nH+]ccnc12,CC(=O)Nc1nc[nH+]c2nccnc12,CC(=O)Nc1ncnc2ncc[nH+]c12,CC(=O)Nc1[nH+]cnc2nccnc12	CC(=O)Nc1ncnc2nccnc12	mol4702	CC(=O)Nc1ncnc2nccnc12
1.95	IUPAC digitized pKa	1	0	COc1nc(NC(C)=O)[nH+]c2nccnc12,COc1nc(NC(C)=O)nc2ncc[nH+]c12,COc1nc(NC(C)=O)nc2[nH+]ccnc12,COc1[nH+]c(NC(C)=O)nc2nccnc12	COc1nc(NC(C)=O)nc2nccnc12	mol4703	COc1nc(NC(C)=O)nc2nccnc12
4.69	IUPAC digitized pKa	1	0	CC(=O)C[C@@H]1Nc2ncncc2[NH+]=C1O,CC(=O)C[C@@H]1Nc2nc[nH+]cc2N=C1O,CC(=O)C[C@@H]1Nc2[nH+]c[nH+]cc2N=C1[O-],CC(=O)C[C@@H]1Nc2[nH+]cncc2N=C1O,CC(=O)C[C@@H]1[NH2+]c2ncncc2N=C1O,CC(=O)C[C@@H]1[NH2+]c2nc[nH+]cc2N=C1[O-],CC(=O)C[C@@H]1[NH2+]c2[nH+]cncc2N=C1[O-]	CC(=O)C[C@@H]1Nc2nc[nH+]cc2N=C1[O-],CC(=O)C[C@@H]1Nc2[nH+]cncc2N=C1[O-],CC(=O)C[C@@H]1Nc2ncncc2N=C1O,CC(=O)C[C@@H]1[NH2+]c2ncncc2N=C1[O-]	mol4704	CC(=O)CC1Nc2ncncc2N=C1O
10.81	IUPAC digitized pKa	0	-1	CC(=O)C[C@@H]1Nc2nc[nH+]cc2N=C1[O-],CC(=O)C[C@@H]1Nc2[nH+]cncc2N=C1[O-],CC(=O)C[C@@H]1Nc2ncncc2N=C1O,CC(=O)C[C@@H]1[NH2+]c2ncncc2N=C1[O-]	CC(=O)C[C@@H]1Nc2ncncc2N=C1[O-]	mol4704	CC(=O)CC1Nc2ncncc2N=C1O
5.45	IUPAC digitized pKa	1	0	CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21,CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21,CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21	mol4705	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21
5.48999977111816	QSARToolbox	1	0	CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21,CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21,CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21	mol4705	CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21
5.23	IUPAC digitized pKa	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.26	Datawarrior	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.2600002	OCHEM	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.26000022888184	QSARToolbox	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
4.326	IUPAC digitized pKa	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.35	IUPAC digitized pKa	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.26	Hunt	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.3899998664856	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.28999996185303	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.29	AttenGpKa training set	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
3.454	IUPAC digitized pKa	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.50999999046326	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.55999994277954	QSARToolbox	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
3.56	AttenGpKa training set	1	0	Nc1nc[nH+]c2nccnc12,Nc1ncnc2[nH+]ccnc12,Nc1ncnc2ncc[nH+]c12,Nc1[nH+]cnc2nccnc12,[NH3+]c1ncnc2nccnc12	Nc1ncnc2nccnc12	mol4707	Nc1ncnc2nccnc12
4.13	IUPAC digitized pKa	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
4.15000009536743	QSARToolbox	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
4.15	AttenGpKa training set	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
2.2	IUPAC digitized pKa	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
2.21	IUPAC digitized pKa	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
2.96000003814697	QSARToolbox	1	0	[NH3+]c1cnc2cncnc2n1,Nc1cnc2cnc[nH+]c2n1,Nc1cnc2cncnc2[nH+]1,Nc1cnc2c[nH+]cnc2n1,Nc1c[nH+]c2cncnc2n1	Nc1cnc2cncnc2n1	mol4709	Nc1cnc2cncnc2n1
3.59	IUPAC digitized pKa	1	0	Nc1nc(OCc2ccccc2)c2nccnc2[nH+]1,[NH3+]c1nc(OCc2ccccc2)c2nccnc2n1,Nc1nc(OCc2ccccc2)c2ncc[nH+]c2n1,Nc1nc(OCc2ccccc2)c2[nH+]ccnc2n1,Nc1nc2nccnc2c(OCc2ccccc2)[nH+]1	Nc1nc(OCc2ccccc2)c2nccnc2n1	mol4710	Nc1nc(OCc2ccccc2)c2nccnc2n1
3.9	IUPAC digitized pKa	1	0	Cc1nc2nc(N)[nH+]c(OCc3ccccc3)c2nc1C,Cc1nc2nc([NH3+])nc(OCc3ccccc3)c2nc1C,Cc1nc2[nH+]c(N)nc(OCc3ccccc3)c2nc1C,Cc1nc2c(OCc3ccccc3)nc(N)nc2[nH+]c1C,Cc1nc2nc(N)nc(OCc3ccccc3)c2[nH+]c1C	Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C	mol4711	Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C
8.84	IUPAC digitized pKa	1	0	Cn1ccnc2c(N)nc(=N)[nH+]c1-2,Cn1ccnc2c([NH3+])nc(=N)nc1-2,Cn1cc[nH+]c2c(N)nc(=N)nc1-2,Cn1ccnc2c(N)nc(=[NH2+])nc1-2,Cn1ccnc2c(N)[nH+]c(=N)nc1-2	Cn1ccnc2c(N)nc(=N)nc1-2	mol4712	Cn1ccnc2c(N)nc(=N)nc1-2
8.88	AttenGpKa training set	1	0	Cn1ccnc2c(N)nc(=N)[nH+]c1-2,Cn1ccnc2c([NH3+])nc(=N)nc1-2,Cn1cc[nH+]c2c(N)nc(=N)nc1-2,Cn1ccnc2c(N)nc(=[NH2+])nc1-2,Cn1ccnc2c(N)[nH+]c(=N)nc1-2	Cn1ccnc2c(N)nc(=N)nc1-2	mol4712	Cn1ccnc2c(N)nc(=N)nc1-2
11.86	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=N)n(C)c2[nH+]c1C,Cc1nc2c([nH+]c1C)c(N)nc(=N)n2C,Cc1nc2c(N)nc(=[NH2+])n(C)c2nc1C,Cc1nc2c(N)[nH+]c(=N)n(C)c2nc1C,Cc1nc2c([NH3+])nc(=N)n(C)c2nc1C	Cc1nc2c(N)nc(=N)n(C)c2nc1C	mol4713	Cc1nc2c(N)nc(=N)n(C)c2nc1C
11.9	AttenGpKa training set	1	0	Cc1nc2c(N)nc(=N)n(C)c2[nH+]c1C,Cc1nc2c([nH+]c1C)c(N)nc(=N)n2C,Cc1nc2c(N)nc(=[NH2+])n(C)c2nc1C,Cc1nc2c(N)[nH+]c(=N)n(C)c2nc1C,Cc1nc2c([NH3+])nc(=N)n(C)c2nc1C	Cc1nc2c(N)nc(=N)n(C)c2nc1C	mol4713	Cc1nc2c(N)nc(=N)n(C)c2nc1C
2.8	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc(=O)c2nccnc21,Cn1c(N)nc(=O)c2ncc[nH+]c21,Cn1c(N)[nH+]c(=O)c2nccnc21,Cn1c(N)nc(=O)c2[nH+]ccnc21	Cn1c(N)nc(=O)c2nccnc21	mol4714	Cn1c(N)nc(=O)c2nccnc21
2.86	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc(=O)c2nccnc21,Cn1c(N)nc(=O)c2ncc[nH+]c21,Cn1c(N)[nH+]c(=O)c2nccnc21,Cn1c(N)nc(=O)c2[nH+]ccnc21	Cn1c(N)nc(=O)c2nccnc21	mol4714	Cn1c(N)nc(=O)c2nccnc21
2.21	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.18	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.25	AttenGpKa training set	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.05	IUPAC digitized pKa	1	0	Cn1c(=O)cnc2cnc([NH3+])nc21,Cn1c(=O)cnc2cnc(N)[nH+]c21,Cn1c(=O)cnc2c[nH+]c(N)nc21,Cn1c(=O)c[nH+]c2cnc(N)nc21	Cn1c(=O)cnc2cnc(N)nc21	mol4717	Cn1c(=O)cnc2cnc(N)nc21
3.62	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
3.38	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
3.66	AttenGpKa training set	1	0	Cc1nc2c(N)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c([NH3+])nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N)nc(=O)n2C,Cc1nc2c(N)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N)nc(=O)n(C)c2nc1C	mol4722	Cc1nc2c(N)nc(=O)n(C)c2nc1C
2.66	IUPAC digitized pKa	1	0	Cc1cnc2nc(N)nc(C)c2[nH+]1,Cc1cnc2[nH+]c(N)nc(C)c2n1,Cc1cnc2nc([NH3+])nc(C)c2n1,Cc1c[nH+]c2nc(N)nc(C)c2n1,Cc1cnc2nc(N)[nH+]c(C)c2n1	Cc1cnc2nc(N)nc(C)c2n1	mol4724	Cc1cnc2nc(N)nc(C)c2n1
2.7	AttenGpKa training set	1	0	Cc1cnc2nc(N)nc(C)c2[nH+]1,Cc1cnc2[nH+]c(N)nc(C)c2n1,Cc1cnc2nc([NH3+])nc(C)c2n1,Cc1c[nH+]c2nc(N)nc(C)c2n1,Cc1cnc2nc(N)[nH+]c(C)c2n1	Cc1cnc2nc(N)nc(C)c2n1	mol4724	Cc1cnc2nc(N)nc(C)c2n1
2.59	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(C)nc(N)nc2n1,Cc1cnc2c(C)[nH+]c(N)nc2n1,Cc1cnc2c(C)nc([NH3+])nc2n1,Cc1cnc2c(C)nc(N)nc2[nH+]1,Cc1cnc2c(C)nc(N)[nH+]c2n1	Cc1cnc2c(C)nc(N)nc2n1	mol4725	Cc1cnc2c(C)nc(N)nc2n1
2.63	AttenGpKa training set	1	0	Cc1c[nH+]c2c(C)nc(N)nc2n1,Cc1cnc2c(C)[nH+]c(N)nc2n1,Cc1cnc2c(C)nc([NH3+])nc2n1,Cc1cnc2c(C)nc(N)nc2[nH+]1,Cc1cnc2c(C)nc(N)[nH+]c2n1	Cc1cnc2c(C)nc(N)nc2n1	mol4725	Cc1cnc2c(C)nc(N)nc2n1
3.78	IUPAC digitized pKa	1	0	Cc1nc2nc[nH+]c(N)c2nc1C,Cc1nc2ncnc(N)c2[nH+]c1C,Cc1nc2ncnc([NH3+])c2nc1C,Cc1nc2[nH+]cnc(N)c2nc1C,Cc1nc2c(N)ncnc2[nH+]c1C	Cc1nc2ncnc(N)c2nc1C	mol4727	Cc1nc2ncnc(N)c2nc1C
3.8	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N)c2nc1C,Cc1nc2ncnc(N)c2[nH+]c1C,Cc1nc2ncnc([NH3+])c2nc1C,Cc1nc2[nH+]cnc(N)c2nc1C,Cc1nc2c(N)ncnc2[nH+]c1C	Cc1nc2ncnc(N)c2nc1C	mol4727	Cc1nc2ncnc(N)c2nc1C
2.27	IUPAC digitized pKa	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.96	IUPAC digitized pKa	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.2	IUPAC digitized pKa	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.86	IUPAC digitized pKa	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.30999994277954	QSARToolbox	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.50999999046326	QSARToolbox	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
8.02000045776367	QSARToolbox	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92000007629395	QSARToolbox	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
2.31	AttenGpKa training set	1	0	Nc1nc([O-])c2[nH+]ccnc2[nH+]1,[NH3+]c1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2[nH+]1,Nc1nc(O)c2[nH+]ccnc2n1,Nc1nc(O)c2ncc[nH+]c2n1,Nc1nc2nccnc2c(O)[nH+]1,Nc1nc([O-])c2[nH+]cc[nH+]c2n1,[NH3+]c1nc([O-])c2ncc[nH+]c2n1,[NH3+]c1nc(O)c2nccnc2n1,Nc1nc([O-])c2ncc[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2nccnc2[nH+]1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
7.92	AttenGpKa training set	0	-1	Nc1nc([O-])c2ncc[nH+]c2n1,Nc1nc([O-])c2nccnc2[nH+]1,[NH3+]c1nc([O-])c2nccnc2n1,Nc1nc([O-])c2[nH+]ccnc2n1,Nc1nc(O)c2nccnc2n1	Nc1nc([O-])c2nccnc2n1	mol4729	Nc1nc(O)c2nccnc2n1
1.5	IUPAC digitized pKa	1	0	Nc1ncc2[nH+]cc([O-])nc2[nH+]1,Nc1ncc2ncc(O)[nH+]c2n1,[NH3+]c1ncc2[nH+]cc([O-])nc2n1,Nc1ncc2ncc(O)nc2[nH+]1,Nc1[nH+]cc2ncc([O-])nc2[nH+]1,[NH3+]c1nc2nc([O-])cnc2c[nH+]1,Nc1ncc2[nH+]cc(O)nc2n1,[NH3+]c1ncc2ncc([O-])nc2[nH+]1,Nc1nc2nc(O)cnc2c[nH+]1,[NH3+]c1ncc2ncc(O)nc2n1,Nc1nc2nc([O-])c[nH+]c2c[nH+]1	Nc1ncc2[nH+]cc([O-])nc2n1,Nc1nc2nc([O-])cnc2c[nH+]1,Nc1ncc2ncc(O)nc2n1,[NH3+]c1ncc2ncc([O-])nc2n1,Nc1ncc2ncc([O-])nc2[nH+]1	mol4730	Nc1ncc2ncc(O)nc2n1
7.5	IUPAC digitized pKa	0	-1	Nc1ncc2[nH+]cc([O-])nc2n1,Nc1nc2nc([O-])cnc2c[nH+]1,Nc1ncc2ncc(O)nc2n1,[NH3+]c1ncc2ncc([O-])nc2n1,Nc1ncc2ncc([O-])nc2[nH+]1	Nc1ncc2ncc([O-])nc2n1	mol4730	Nc1ncc2ncc(O)nc2n1
2.95	IUPAC digitized pKa	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
3.19	IUPAC digitized pKa	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
9.99	IUPAC digitized pKa	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.05	IUPAC digitized pKa	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
10.24	IUPAC digitized pKa	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.21000003814697	QSARToolbox	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
9.97000026702881	QSARToolbox	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
3.21	AttenGpKa training set	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
9.97	AttenGpKa training set	0	-1	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	Nc1nc([O-])nc2nccnc12	mol4731	Nc1nc(O)nc2nccnc12
2.99	AttenGpKa training set	1	0	Nc1nc([O-])nc2[nH+]cc[nH+]c12,Nc1[nH+]c(O)nc2nccnc12,[NH3+]c1nc([O-])nc2ncc[nH+]c12,Nc1nc(O)nc2[nH+]ccnc12,[NH3+]c1nc(O)nc2nccnc12,Nc1nc(O)nc2ncc[nH+]c12,[NH3+]c1nc([O-])nc2[nH+]ccnc12,Nc1nc(O)[nH+]c2nccnc12	Nc1nc(O)nc2nccnc12,[NH3+]c1nc([O-])nc2nccnc12,Nc1nc([O-])nc2[nH+]ccnc12,Nc1nc([O-])nc2ncc[nH+]c12	mol4731	Nc1nc(O)nc2nccnc12
3.45	IUPAC digitized pKa	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1[nH+]c2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2nc([O-])nc([NH3+])c2[nH+]c1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c([NH3+])nc([O-])nc2[nH+]c1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
10.73	IUPAC digitized pKa	0	-1	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.41	IUPAC digitized pKa	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1[nH+]c2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2nc([O-])nc([NH3+])c2[nH+]c1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c([NH3+])nc([O-])nc2[nH+]c1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
10.53	IUPAC digitized pKa	0	-1	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
10.69	AttenGpKa training set	0	-1	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	Cc1nc2nc([O-])nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.49	AttenGpKa training set	1	0	Cc1nc2nc(O)nc(N)c2[nH+]c1C,Cc1nc2nc(O)[nH+]c(N)c2nc1C,Cc1[nH+]c2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2nc(O)nc([NH3+])c2nc1C,Cc1nc2nc([O-])nc([NH3+])c2[nH+]c1C,Cc1nc2[nH+]c(O)nc(N)c2nc1C,Cc1nc2c([NH3+])nc([O-])nc2[nH+]c1C,Cc1nc2c(N)nc(O)nc2[nH+]c1C	Cc1nc2nc([O-])nc(N)c2[nH+]c1C,Cc1nc2c(N)nc([O-])nc2[nH+]c1C,Cc1nc2nc([O-])nc([NH3+])c2nc1C,Cc1nc2nc(O)nc(N)c2nc1C	mol4732	Cc1nc2nc(O)nc(N)c2nc1C
3.67	IUPAC digitized pKa	1	0	CC(C)Oc1nc(N)nc2ncc[nH+]c12,CC(C)Oc1nc(N)[nH+]c2nccnc12,CC(C)Oc1nc([NH3+])nc2nccnc12,CC(C)Oc1nc(N)nc2[nH+]ccnc12,CC(C)Oc1[nH+]c(N)nc2nccnc12	CC(C)Oc1nc(N)nc2nccnc12	mol4733	CC(C)Oc1nc(N)nc2nccnc12
4.34	IUPAC digitized pKa	1	0	Cc1nc2nc(N)[nH+]c(OC(C)C)c2nc1C,Cc1nc2nc([NH3+])nc(OC(C)C)c2nc1C,Cc1nc2c(OC(C)C)nc(N)nc2[nH+]c1C,Cc1nc2[nH+]c(N)nc(OC(C)C)c2nc1C,Cc1nc2nc(N)nc(OC(C)C)c2[nH+]c1C	Cc1nc2nc(N)nc(OC(C)C)c2nc1C	mol4734	Cc1nc2nc(N)nc(OC(C)C)c2nc1C
3.44	IUPAC digitized pKa	1	0	COc1[nH+]c(N)nc2nccnc12,COc1nc([NH3+])nc2nccnc12,COc1nc(N)nc2[nH+]ccnc12,COc1nc(N)[nH+]c2nccnc12,COc1nc(N)nc2ncc[nH+]c12	COc1nc(N)nc2nccnc12	mol4735	COc1nc(N)nc2nccnc12
3.5	IUPAC digitized pKa	1	0	COc1[nH+]c(N)nc2nccnc12,COc1nc([NH3+])nc2nccnc12,COc1nc(N)nc2[nH+]ccnc12,COc1nc(N)[nH+]c2nccnc12,COc1nc(N)nc2ncc[nH+]c12	COc1nc(N)nc2nccnc12	mol4735	COc1nc(N)nc2nccnc12
3.99	IUPAC digitized pKa	1	0	COc1nc(N)[nH+]c2nc(C)c(C)nc12,COc1nc(N)nc2nc(C)c(C)[nH+]c12,COc1[nH+]c(N)nc2nc(C)c(C)nc12,COc1nc([NH3+])nc2nc(C)c(C)nc12,COc1nc(N)nc2[nH+]c(C)c(C)nc12	COc1nc(N)nc2nc(C)c(C)nc12	mol4736	COc1nc(N)nc2nc(C)c(C)nc12
2.81	IUPAC digitized pKa	1	0	Cc1nc(N)nc2[nH+]ccnc12,Cc1[nH+]c(N)nc2nccnc12,Cc1nc(N)[nH+]c2nccnc12,Cc1nc(N)nc2ncc[nH+]c12,Cc1nc([NH3+])nc2nccnc12	Cc1nc(N)nc2nccnc12	mol4737	Cc1nc(N)nc2nccnc12
2.82	AttenGpKa training set	1	0	Cc1nc(N)nc2[nH+]ccnc12,Cc1[nH+]c(N)nc2nccnc12,Cc1nc(N)[nH+]c2nccnc12,Cc1nc(N)nc2ncc[nH+]c12,Cc1nc([NH3+])nc2nccnc12	Cc1nc(N)nc2nccnc12	mol4737	Cc1nc(N)nc2nccnc12
4.28	IUPAC digitized pKa	1	0	Cc1nc2nccnc2c(N)[nH+]1,Cc1nc(N)c2ncc[nH+]c2n1,Cc1nc(N)c2[nH+]ccnc2n1,Cc1nc([NH3+])c2nccnc2n1,Cc1nc(N)c2nccnc2[nH+]1	Cc1nc(N)c2nccnc2n1	mol4740	Cc1nc(N)c2nccnc2n1
4.3	AttenGpKa training set	1	0	Cc1nc2nccnc2c(N)[nH+]1,Cc1nc(N)c2ncc[nH+]c2n1,Cc1nc(N)c2[nH+]ccnc2n1,Cc1nc([NH3+])c2nccnc2n1,Cc1nc(N)c2nccnc2[nH+]1	Cc1nc(N)c2nccnc2n1	mol4740	Cc1nc(N)c2nccnc2n1
5.6	IUPAC digitized pKa	1	0	C[C@@H]1[NH2+]c2nc(N)nc(O)c2N[C@@H]1C,C[C@@H]1[NH2+]c2[nH+]c(N)nc([O-])c2N[C@@H]1C,C[C@@H]1Nc2[nH+]c(N)nc(O)c2N[C@@H]1C,C[C@@H]1Nc2nc(N)nc(O)c2[NH2+][C@@H]1C,C[C@@H]1Nc2[nH+]c([NH3+])nc([O-])c2N[C@@H]1C,C[C@@H]1[NH2+]c2nc(N)nc([O-])c2[NH2+][C@@H]1C,C[C@@H]1[NH2+]c2nc([NH3+])nc([O-])c2N[C@@H]1C,C[C@@H]1Nc2nc(N)[nH+]c(O)c2N[C@@H]1C,C[C@@H]1Nc2nc([NH3+])nc([O-])c2[NH2+][C@@H]1C,C[C@@H]1Nc2nc([NH3+])nc(O)c2N[C@@H]1C,C[C@@H]1Nc2[nH+]c(N)nc([O-])c2[NH2+][C@@H]1C	C[C@@H]1Nc2nc(N)nc([O-])c2[NH2+][C@@H]1C,C[C@@H]1Nc2nc(N)nc(O)c2N[C@@H]1C,C[C@@H]1Nc2nc([NH3+])nc([O-])c2N[C@@H]1C,C[C@@H]1[NH2+]c2nc(N)nc([O-])c2N[C@@H]1C,C[C@@H]1Nc2[nH+]c(N)nc([O-])c2N[C@@H]1C	mol4741	CC1Nc2nc(N)nc(O)c2NC1C
10.4	IUPAC digitized pKa	0	-1	C[C@@H]1Nc2nc(N)nc([O-])c2[NH2+][C@@H]1C,C[C@@H]1Nc2nc(N)nc(O)c2N[C@@H]1C,C[C@@H]1Nc2nc([NH3+])nc([O-])c2N[C@@H]1C,C[C@@H]1[NH2+]c2nc(N)nc([O-])c2N[C@@H]1C,C[C@@H]1Nc2[nH+]c(N)nc([O-])c2N[C@@H]1C	C[C@@H]1Nc2nc(N)nc([O-])c2N[C@@H]1C	mol4741	CC1Nc2nc(N)nc(O)c2NC1C
2.99	IUPAC digitized pKa	1	0	Cc1nc2nc([NH3+])nc(C)c2nc1C,Cc1nc2c(C)nc(N)nc2[nH+]c1C,Cc1nc2nc(N)nc(C)c2[nH+]c1C,Cc1nc2nc(N)[nH+]c(C)c2nc1C,Cc1nc2[nH+]c(N)nc(C)c2nc1C	Cc1nc2nc(N)nc(C)c2nc1C	mol4742	Cc1nc2nc(N)nc(C)c2nc1C
3.03	AttenGpKa training set	1	0	Cc1nc2nc([NH3+])nc(C)c2nc1C,Cc1nc2c(C)nc(N)nc2[nH+]c1C,Cc1nc2nc(N)nc(C)c2[nH+]c1C,Cc1nc2nc(N)[nH+]c(C)c2nc1C,Cc1nc2[nH+]c(N)nc(C)c2nc1C	Cc1nc2nc(N)nc(C)c2nc1C	mol4742	Cc1nc2nc(N)nc(C)c2nc1C
7.93	IUPAC digitized pKa	0	-1	[O-]c1ncnc2[nH+]cc(CNc3ccccc3)nc12,[O-]c1nc[nH+]c2ncc(CNc3ccccc3)nc12,Oc1ncnc2ncc(CNc3ccccc3)nc12,[O-]c1ncnc2ncc(C[NH2+]c3ccccc3)nc12,[O-]c1ncnc2ncc(CNc3ccccc3)[nH+]c12	[O-]c1ncnc2ncc(CNc3ccccc3)nc12	mol4743	Oc1ncnc2ncc(CNc3ccccc3)nc12
0.25	IUPAC digitized pKa	1	0	Cc1[nH+]c2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,Cc1nc2c(=O)[nH+]c(O)nc-2n(Cc2ccccc2)c1C,Cc1nc2c(=O)nc(O)[nH+]c-2n(Cc2ccccc2)c1C	Cc1[nH+]c2c(=O)nc([O-])nc-2n(Cc2ccccc2)c1C,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C	mol4744	Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C
9.04	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)nc([O-])nc-2n(Cc2ccccc2)c1C,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C	Cc1nc2c(=O)nc([O-])nc-2n(Cc2ccccc2)c1C	mol4744	Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C
5.42	IUPAC digitized pKa	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1,Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1,Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1	mol4745	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1
5.46000003814697	QSARToolbox	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2Cc1ccccc1,Cc1nc[nH+]c2c1N(C=O)CCN2Cc1ccccc1,Cc1ncnc2c1N(C=O)CC[NH+]2Cc1ccccc1	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1	mol4745	Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1
7.31	IUPAC digitized pKa	-1	-2	CN(C)c1nc2c(c(C(=O)[O-])n1)N=C(O)CN2,CN(C)c1nc(C(=O)[O-])c2c([nH+]1)NCC([O-])=N2,CN(C)c1nc2c(c(C(=O)O)n1)N=C([O-])CN2,CN(C)c1nc2c(c(C(=O)[O-])n1)N=C([O-])C[NH2+]2,C[NH+](C)c1nc2c(c(C(=O)[O-])n1)N=C([O-])CN2,CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2	CN(C)c1nc2c(c(C(=O)[O-])n1)N=C([O-])CN2	mol4746	CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2
0.57	IUPAC digitized pKa	1	0	CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)C[NH2+]2,CN(C)c1nc(C(=O)O)c2c([nH+]1)[NH2+]CC([O-])=N2,CN(C)c1nc2c(c(C(=O)[O-])n1)[NH+]=C(O)C[NH2+]2,CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)[NH+]=C(O)CN2,CN(C)c1nc2c(c(C(=O)O)[nH+]1)N=C([O-])C[NH2+]2,CN(C)c1nc(C(=O)[O-])c2c([nH+]1)[NH2+]CC(O)=N2,C[NH+](C)c1nc(C(=O)[O-])c2c([nH+]1)NCC(O)=N2,C[NH+](C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C(O)CN2,CN(C)c1nc(C(=O)O)c2c([nH+]1)NCC(O)=N2,C[NH+](C)c1nc2c(c(C(=O)[O-])n1)[NH+]=C(O)CN2,C[NH+](C)c1nc2c(c(C(=O)O)n1)N=C([O-])C[NH2+]2,CN(C)c1nc2c(c(C(=O)O)[nH+]1)N=C(O)CN2,CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C(O)C[NH2+]2,C[NH+](C)c1nc(C(=O)[O-])c2c([nH+]1)[NH2+]CC([O-])=N2,C[NH+](C)c1nc2c(c(C(=O)O)[nH+]1)N=C([O-])CN2,C[NH+](C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])C[NH2+]2,C[NH+](C)c1nc(C(=O)O)c2c([nH+]1)NCC([O-])=N2,CN(C)c1nc(C(=O)[O-])c2c([nH+]1)NCC(O)=[NH+]2,CN(C)c1[nH+]c2c(c(C(=O)[O-])[nH+]1)N=C(O)CN2,C[NH+](C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2,CN(C)c1[nH+]c2c(c(C(=O)O)[nH+]1)N=C([O-])CN2,C[NH+](C)c1[nH+]c2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2,CN(C)c1nc2c(c(C(=O)O)n1)[NH+]=C(O)CN2,C[NH+](C)c1nc2c(c(C(=O)[O-])n1)N=C(O)C[NH2+]2,CN(C)c1[nH+]c2c(c(C(=O)[O-])[nH+]1)N=C([O-])C[NH2+]2	C[NH+](C)c1nc2c(c(C(=O)O)n1)N=C([O-])CN2,CN(C)c1nc2c(c(C(=O)O)[nH+]1)N=C([O-])CN2,C[NH+](C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2,CN(C)c1nc2c(c(C(=O)O)n1)N=C([O-])C[NH2+]2,C[NH+](C)c1nc2c(c(C(=O)[O-])n1)N=C(O)CN2,CN(C)c1nc(C(=O)O)c2c([nH+]1)NCC([O-])=N2,CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2,CN(C)c1nc2c(c(C(=O)[O-])n1)[NH+]=C(O)CN2,C[NH+](C)c1nc(C(=O)[O-])c2c([nH+]1)NCC([O-])=N2,CN(C)c1nc(C(=O)[O-])c2c([nH+]1)NCC(O)=N2,CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])C[NH2+]2,C[NH+](C)c1nc2c(c(C(=O)[O-])n1)N=C([O-])C[NH2+]2,CN(C)c1nc(C(=O)[O-])c2c([nH+]1)[NH2+]CC([O-])=N2,CN(C)c1nc2c(c(C(=O)[O-])n1)N=C(O)C[NH2+]2,CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C(O)CN2,CN(C)c1[nH+]c2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2	mol4746	CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2
5.31	IUPAC digitized pKa	0	-1	CCOc1nc(C(=O)[O-])c2c([nH+]1)[NH2+]CC([O-])=N2,CCOc1nc2c(c(C(=O)[O-])[nH+]1)N=C(O)CN2,CCOc1nc2c(c(C(=O)[O-])n1)N=C(O)C[NH2+]2,CCOc1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])C[NH2+]2,CCOc1nc2c(c(C(=O)O)n1)N=C([O-])C[NH2+]2,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,CCOc1nc2c(c(C(=O)O)[nH+]1)N=C([O-])CN2,CCOc1nc2c(c(C(=O)[O-])n1)[NH+]=C(O)CN2,CCOc1nc(C(=O)[O-])c2c([nH+]1)NCC(O)=N2,CCOc1nc(C(=O)O)c2c([nH+]1)NCC([O-])=N2,CCOc1[nH+]c2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2	CCOc1nc2c(c(C(=O)[O-])n1)N=C([O-])C[NH2+]2,CCOc1nc(C(=O)[O-])c2c([nH+]1)NCC([O-])=N2,CCOc1nc2c(c(C(=O)O)n1)N=C([O-])CN2,CCOc1nc2c(c(C(=O)[O-])n1)N=C(O)CN2,CCOc1nc2c(c(C(=O)[O-])[nH+]1)N=C([O-])CN2	mol4747	CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2
3.76	IUPAC digitized pKa	1	0	CCN1CCNc2c(C)nc(Cl)[nH+]c21,CC[NH+]1CCNc2c(C)nc(Cl)nc21,CCN1CC[NH2+]c2c(C)nc(Cl)nc21,CCN1CCNc2c1nc(Cl)[nH+]c2C	CCN1CCNc2c(C)nc(Cl)nc21	mol4750	CCN1CCNc2c(C)nc(Cl)nc21
3.79999995231628	QSARToolbox	1	0	CCN1CCNc2c(C)nc(Cl)[nH+]c21,CC[NH+]1CCNc2c(C)nc(Cl)nc21,CCN1CC[NH2+]c2c(C)nc(Cl)nc21,CCN1CCNc2c1nc(Cl)[nH+]c2C	CCN1CCNc2c(C)nc(Cl)nc21	mol4750	CCN1CCNc2c(C)nc(Cl)nc21
4.16	IUPAC digitized pKa	1	0	N#CC[C@@H]1Nc2nc[nH+]cc2N=C1O,N#CC[C@@H]1[NH2+]c2[nH+]cncc2N=C1[O-],N#CC[C@@H]1[NH2+]c2nc[nH+]cc2N=C1[O-],N#CC[C@@H]1[NH2+]c2ncncc2N=C1O,N#CC[C@@H]1Nc2[nH+]c[nH+]cc2N=C1[O-],N#CC[C@@H]1Nc2ncncc2[NH+]=C1O,N#CC[C@@H]1Nc2[nH+]cncc2N=C1O	N#CC[C@@H]1Nc2[nH+]cncc2N=C1[O-],N#CC[C@@H]1[NH2+]c2ncncc2N=C1[O-],N#CC[C@@H]1Nc2nc[nH+]cc2N=C1[O-],N#CC[C@@H]1Nc2ncncc2N=C1O	mol4751	N#CCC1Nc2ncncc2N=C1O
9.91	IUPAC digitized pKa	-1	-2	N#CC[C@@H]1Nc2ncncc2N=C1[O-]	N#CC[C@@H]1[N-]c2ncncc2N=C1[O-]	mol4751	N#CCC1Nc2ncncc2N=C1O
2.12	IUPAC digitized pKa	1	0	CC(=O)N1CCN(C(C)=O)c2c1nc[nH+]c2C,CC(=O)N1CCN(C(C)=O)c2c(C)nc[nH+]c21	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21	mol4752	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21
2.15000009536743	QSARToolbox	1	0	CC(=O)N1CCN(C(C)=O)c2c1nc[nH+]c2C,CC(=O)N1CCN(C(C)=O)c2c(C)nc[nH+]c21	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21	mol4752	CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21
5.3	IUPAC digitized pKa	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
5.32000017166138	QSARToolbox	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
0.5	AttenGpKa training set	2	1	Nc1nc([NH3+])c2[nH+]ccnc2n1,Nc1nc(N)c2ncc[nH+]c2[nH+]1,Nc1nc([NH3+])[nH+]c2nccnc12,Nc1nc(N)c2[nH+]cc[nH+]c2n1,Nc1nc([NH3+])c2nccnc2[nH+]1,Nc1nc([NH3+])nc2[nH+]ccnc12,Nc1nc([NH3+])nc2ncc[nH+]c12,Nc1nc2nccnc2c([NH3+])[nH+]1,Nc1[nH+]c(N)c2nccnc2[nH+]1,[NH3+]c1nc([NH3+])c2nccnc2n1,Nc1nc2ncc[nH+]c2c(N)[nH+]1,Nc1nc2[nH+]ccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2[nH+]1,Nc1[nH+]c([NH3+])nc2nccnc12,Nc1nc([NH3+])c2ncc[nH+]c2n1	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	mol4753	Nc1nc(N)c2nccnc2n1
5.32	AttenGpKa training set	1	0	Nc1nc2nccnc2c(N)[nH+]1,Nc1nc(N)c2[nH+]ccnc2n1,Nc1nc([NH3+])c2nccnc2n1,Nc1nc(N)c2ncc[nH+]c2n1,Nc1nc(N)c2nccnc2[nH+]1,Nc1nc([NH3+])nc2nccnc12	Nc1nc(N)c2nccnc2n1	mol4753	Nc1nc(N)c2nccnc2n1
4.33	IUPAC digitized pKa	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.36999988555908	QSARToolbox	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.37	AttenGpKa training set	1	0	Nc1cnc2ncnc(N)c2[nH+]1,Nc1cnc2nc[nH+]c(N)c2n1,Nc1cnc2[nH+]cnc(N)c2n1,Nc1ncnc2ncc([NH3+])nc12,Nc1cnc2ncnc([NH3+])c2n1,Nc1c[nH+]c2ncnc(N)c2n1	Nc1cnc2ncnc(N)c2n1	mol4754	Nc1cnc2ncnc(N)c2n1
4.96	IUPAC digitized pKa	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.96999979019165	QSARToolbox	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.97	AttenGpKa training set	1	0	Nc1ncnc2nc([NH3+])cnc12,Nc1cnc2c([NH3+])ncnc2n1,Nc1cnc2c(N)ncnc2[nH+]1,Nc1cnc2c(N)[nH+]cnc2n1,Nc1cnc2c(N)nc[nH+]c2n1,Nc1c[nH+]c2c(N)ncnc2n1	Nc1cnc2c(N)ncnc2n1	mol4755	Nc1cnc2c(N)ncnc2n1
4.11	IUPAC digitized pKa	1	0	CCOC(=O)C(C(=O)OCC)[C@H]1Nc2nc[nH+]cc2N=C1O,CCOC(=O)C(C(=O)OCC)[C@H]1[NH2+]c2[nH+]cncc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1Nc2[nH+]c[nH+]cc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1[NH2+]c2nc[nH+]cc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1Nc2[nH+]cncc2N=C1O,CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2[NH+]=C1O,CCOC(=O)C(C(=O)OCC)[C@H]1[NH2+]c2ncncc2N=C1O	CCOC(=O)C(C(=O)OCC)[C@H]1Nc2[nH+]cncc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1Nc2nc[nH+]cc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1[NH2+]c2ncncc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2N=C1O	mol4756	CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O
10.19	IUPAC digitized pKa	-1	-2	CCOC(=O)C(C(=O)OCC)[C@H]1Nc2ncncc2N=C1[O-]	CCOC(=O)[C-](C(=O)OCC)[C@H]1Nc2ncncc2N=C1[O-],CCOC(=O)C(C(=O)OCC)[C@H]1[N-]c2ncncc2N=C1[O-],CCOC(=O)[C-](C(=O)OCC)[C@H]1[N-]c2ncncc2N=C1O	mol4756	CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O
2.8	IUPAC digitized pKa	1	0	OC1=Nc2cnc(O)[nH+]c2NC1,[O-]C1=Nc2c[nH+]c(O)nc2[NH2+]C1,[O-]C1=Nc2cnc(O)[nH+]c2[NH2+]C1,OC1=Nc2cnc(O)nc2[NH2+]C1,[O-]c1ncc2c(n1)[NH2+]CC(O)=[NH+]2,OC1=[NH+]c2cnc(O)nc2NC1,[O-]C1=Nc2c[nH+]c(O)[nH+]c2NC1,OC1=Nc2c[nH+]c(O)nc2NC1	OC1=Nc2cnc(O)nc2NC1,[O-]c1ncc2c(n1)[NH2+]CC(O)=N2,[O-]C1=Nc2c[nH+]c(O)nc2NC1,[O-]C1=Nc2cnc(O)[nH+]c2NC1,[O-]c1ncc2c(n1)NCC(O)=[NH+]2,[O-]C1=Nc2cnc(O)nc2[NH2+]C1	mol4757	OC1=Nc2cnc(O)nc2NC1
10.22	IUPAC digitized pKa	-1	-2	[O-]C1=Nc2cnc([O-])nc2[NH2+]C1,[O-]C1=Nc2cnc(O)nc2NC1,[O-]c1ncc2c(n1)NCC(O)=N2	[O-]C1=Nc2cnc([O-])nc2NC1	mol4757	OC1=Nc2cnc(O)nc2NC1
2.88	IUPAC digitized pKa	1	0	CN1c2cnc[nH+]c2N=C(O)[C@H]1O,C[NH+]1c2c[nH+]cnc2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C(O)[C@H]1O,CN1c2cncnc2[NH+]=C(O)[C@H]1O,C[NH+]1c2cnc[nH+]c2N=C([O-])[C@H]1O,C[NH+]1c2cncnc2N=C(O)[C@H]1O,CN1c2c[nH+]c[nH+]c2N=C([O-])[C@H]1O	CN1c2cncnc2N=C(O)[C@H]1O,C[NH+]1c2cncnc2N=C([O-])[C@H]1O,CN1c2cnc[nH+]c2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C([O-])[C@H]1O	mol4758	CN1c2cncnc2N=C(O)C1O
9.36	IUPAC digitized pKa	-1	-2	CN1c2cncnc2N=C([O-])[C@H]1O	CN1c2cncnc2N=C([O-])[C@H]1[O-],CN1c2cncnc2N=C([O-])[C-]1O,CN1c2cncnc2N=C(O)[C-]1[O-]	mol4758	CN1c2cncnc2N=C(O)C1O
2.91000008583069	QSARToolbox	1	0	CN1c2cnc[nH+]c2N=C(O)[C@H]1O,C[NH+]1c2c[nH+]cnc2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C(O)[C@H]1O,CN1c2cncnc2[NH+]=C(O)[C@H]1O,C[NH+]1c2cnc[nH+]c2N=C([O-])[C@H]1O,C[NH+]1c2cncnc2N=C(O)[C@H]1O,CN1c2c[nH+]c[nH+]c2N=C([O-])[C@H]1O	CN1c2cncnc2N=C(O)[C@H]1O,C[NH+]1c2cncnc2N=C([O-])[C@H]1O,CN1c2cnc[nH+]c2N=C([O-])[C@H]1O,CN1c2c[nH+]cnc2N=C([O-])[C@H]1O	mol4758	CN1c2cncnc2N=C(O)C1O
9.33	AttenGpKa training set	-1	-2	CN1c2cncnc2N=C([O-])[C@H]1O	CN1c2cncnc2N=C([O-])[C@H]1[O-],CN1c2cncnc2N=C([O-])[C-]1O,CN1c2cncnc2N=C(O)[C-]1[O-]	mol4758	CN1c2cncnc2N=C(O)C1O
6.0	IUPAC digitized pKa	1	0	CC1=Nc2c(C)ncnc2[NH2+]C1,CC1=[NH+]c2c(C)ncnc2NC1,CC1=Nc2c(nc[nH+]c2C)NC1,CC1=Nc2c(C)nc[nH+]c2NC1	CC1=Nc2c(C)ncnc2NC1	mol4759	CC1=Nc2c(C)ncnc2NC1
0.0	IUPAC digitized pKa	2	1	OC1=[NH+]c2ncc[nH+]c2CN1,OC1=[NH+]c2[nH+]ccnc2CN1,OC1=Nc2[nH+]cc[nH+]c2CN1	OC1=Nc2[nH+]ccnc2CN1,OC1=[NH+]c2nccnc2CN1,OC1=Nc2ncc[nH+]c2CN1,[O-]C1=Nc2[nH+]cc[nH+]c2CN1	mol4760	OC1=Nc2nccnc2CN1
12.6	IUPAC digitized pKa	0	-1	[O-]C1=Nc2ncc[nH+]c2CN1,OC1=Nc2nccnc2CN1,[O-]C1=Nc2[nH+]ccnc2CN1	[O-]C1=Nc2nccnc2CN1	mol4760	OC1=Nc2nccnc2CN1
4.75	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2nccnc21,O[C@@H]1NC=Nc2ncc[nH+]c21,O[C@@H]1NC=Nc2[nH+]ccnc21	O[C@@H]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
11.25	IUPAC digitized pKa	-1	-2	O[C-]1NC=Nc2nccnc21,[O-][C@@H]1NC=Nc2nccnc21,O[C@@H]1[N-]C=Nc2nccnc21	[O-][C@@H]1[N-]C=Nc2nccnc21,O[C-]1[N-]C=Nc2nccnc21,[O-][C-]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
11.705	AttenGpKa training set	-1	-2	O[C-]1NC=Nc2nccnc21,[O-][C@@H]1NC=Nc2nccnc21,O[C@@H]1[N-]C=Nc2nccnc21	[O-][C@@H]1[N-]C=Nc2nccnc21,O[C-]1[N-]C=Nc2nccnc21,[O-][C-]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
4.79	AttenGpKa training set	1	0	O[C@@H]1NC=[NH+]c2nccnc21,O[C@@H]1NC=Nc2ncc[nH+]c21,O[C@@H]1NC=Nc2[nH+]ccnc21	O[C@@H]1NC=Nc2nccnc21	mol4761	OC1NC=Nc2nccnc21
2.94	IUPAC digitized pKa	1	0	[O-]c1ncnc2c1[NH2+]CC=[NH+]2,Oc1ncnc2c1[NH2+]CC=N2,Oc1[nH+]cnc2c1NCC=N2,Oc1nc[nH+]c2c1NCC=N2,[O-]c1nc[nH+]c2c1[NH2+]CC=N2,[O-]c1nc[nH+]c2c1NCC=[NH+]2,Oc1ncnc2c1NCC=[NH+]2	[O-]c1ncnc2c1[NH2+]CC=N2,[O-]c1ncnc2c1NCC=[NH+]2,Oc1ncnc2c1NCC=N2,[O-]c1nc[nH+]c2c1NCC=N2	mol4762	Oc1ncnc2c1NCC=N2
10.24	IUPAC digitized pKa	-1	-2	[O-]c1ncnc2c1NCC=N2	""	mol4762	Oc1ncnc2c1NCC=N2
10.29	AttenGpKa training set	-1	-2	[O-]c1ncnc2c1NCC=N2	""	mol4762	Oc1ncnc2c1NCC=N2
3.34	IUPAC digitized pKa	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
9.96	IUPAC digitized pKa	0	-1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	[O-]C1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.31	IUPAC digitized pKa	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.35999989509583	QSARToolbox	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.36	AttenGpKa training set	1	0	OC1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2nc[nH+]cc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,[O-]C1=Nc2[nH+]c[nH+]cc2NC1,OC1=[NH+]c2ncncc2NC1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	mol4763	OC1=Nc2ncncc2NC1
9.94	AttenGpKa training set	0	-1	[O-]C1=Nc2nc[nH+]cc2NC1,OC1=Nc2ncncc2NC1,[O-]C1=Nc2ncncc2[NH2+]C1,[O-]C1=Nc2[nH+]cncc2NC1	[O-]C1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.46	IUPAC digitized pKa	1	0	Oc1ncc2c(n1)NCC=[NH+]2,[O-]c1ncc2c(n1)[NH2+]CC=[NH+]2,Oc1ncc2c(n1)[NH2+]CC=N2,Oc1ncc2c([nH+]1)NCC=N2,Oc1nc2c(c[nH+]1)N=CCN2	Oc1ncc2c(n1)NCC=N2,[O-]c1ncc2c(n1)[NH2+]CC=N2,[O-]c1ncc2c(n1)NCC=[NH+]2	mol4764	Oc1ncc2c(n1)NCC=N2
12.0	AttenGpKa training set	0	-1	Oc1ncc2c(n1)NCC=N2,[O-]c1ncc2c(n1)[NH2+]CC=N2,[O-]c1ncc2c(n1)NCC=[NH+]2	[O-]c1ncc2c(n1)NCC=N2	mol4764	Oc1ncc2c(n1)NCC=N2
3.5	AttenGpKa training set	1	0	Oc1ncc2c(n1)NCC=[NH+]2,[O-]c1ncc2c(n1)[NH2+]CC=[NH+]2,Oc1ncc2c(n1)[NH2+]CC=N2,Oc1ncc2c([nH+]1)NCC=N2,Oc1nc2c(c[nH+]1)N=CCN2	Oc1ncc2c(n1)NCC=N2,[O-]c1ncc2c(n1)[NH2+]CC=N2,[O-]c1ncc2c(n1)NCC=[NH+]2	mol4764	Oc1ncc2c(n1)NCC=N2
0.32	IUPAC digitized pKa	2	1	Oc1[nH+]cnc2c1N=CC[NH2+]2,Oc1[nH+]c[nH+]c2c1N=CCN2,[O-]c1nc[nH+]c2c1[NH+]=CC[NH2+]2,Oc1nc[nH+]c2c1N=CC[NH2+]2,Oc1[nH+]cnc2c1[NH+]=CCN2,Oc1ncnc2c1[NH+]=CC[NH2+]2,Oc1nc[nH+]c2c1[NH+]=CCN2	Oc1ncnc2c1[NH+]=CCN2,[O-]c1ncnc2c1[NH+]=CC[NH2+]2,[O-]c1nc[nH+]c2c1N=CC[NH2+]2,[O-]c1nc[nH+]c2c1[NH+]=CCN2,Oc1ncnc2c1N=CC[NH2+]2,Oc1[nH+]cnc2c1N=CCN2,Oc1nc[nH+]c2c1N=CCN2	mol4765	Oc1ncnc2c1N=CCN2
12.13	IUPAC digitized pKa	0	-1	[O-]c1ncnc2c1N=CC[NH2+]2,[O-]c1nc[nH+]c2c1N=CCN2,[O-]c1ncnc2c1[NH+]=CCN2,Oc1ncnc2c1N=CCN2	[O-]c1ncnc2c1N=CCN2	mol4765	Oc1ncnc2c1N=CCN2
4.76	IUPAC digitized pKa	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1,OC1=Nc2cncnc2[NH2+]C1,[O-]C1=Nc2c[nH+]c[nH+]c2NC1,[O-]C1=Nc2cnc[nH+]c2[NH2+]C1,[O-]C1=Nc2c[nH+]cnc2[NH2+]C1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	mol4766	OC1=Nc2cncnc2NC1
10.56	IUPAC digitized pKa	0	-1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
4.86999988555908	QSARToolbox	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1,OC1=Nc2cncnc2[NH2+]C1,[O-]C1=Nc2c[nH+]c[nH+]c2NC1,[O-]C1=Nc2cnc[nH+]c2[NH2+]C1,[O-]C1=Nc2c[nH+]cnc2[NH2+]C1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	mol4766	OC1=Nc2cncnc2NC1
10.539999961853	QSARToolbox	0	-1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
4.78	AttenGpKa training set	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1,OC1=Nc2cncnc2[NH2+]C1,[O-]C1=Nc2c[nH+]c[nH+]c2NC1,[O-]C1=Nc2cnc[nH+]c2[NH2+]C1,[O-]C1=Nc2c[nH+]cnc2[NH2+]C1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	mol4766	OC1=Nc2cncnc2NC1
10.55	AttenGpKa training set	0	-1	OC1=Nc2cncnc2NC1,[O-]C1=Nc2c[nH+]cnc2NC1,[O-]C1=Nc2cnc[nH+]c2NC1,[O-]C1=Nc2cncnc2[NH2+]C1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
3.96	IUPAC digitized pKa	1	0	CC1=Nc2c(C)nc(O)nc2[NH2+]C1,CC1=[NH+]c2c(C)nc(O)nc2NC1,CC1=Nc2c(C)nc(O)[nH+]c2NC1,CC1=Nc2c(nc(O)[nH+]c2C)NC1,CC1=[NH+]c2c(C)nc([O-])nc2[NH2+]C1	CC1=Nc2c(C)nc([O-])nc2[NH2+]C1,CC1=Nc2c(C)nc(O)nc2NC1,CC1=[NH+]c2c(C)nc([O-])nc2NC1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
12.5	IUPAC digitized pKa	-1	-2	CC1=Nc2c(C)nc([O-])nc2NC1	CC1=Nc2c(C)nc([O-])nc2[N-]C1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
3.99	AttenGpKa training set	1	0	CC1=Nc2c(C)nc(O)nc2[NH2+]C1,CC1=[NH+]c2c(C)nc(O)nc2NC1,CC1=Nc2c(C)nc(O)[nH+]c2NC1,CC1=Nc2c(nc(O)[nH+]c2C)NC1,CC1=[NH+]c2c(C)nc([O-])nc2[NH2+]C1	CC1=Nc2c(C)nc([O-])nc2[NH2+]C1,CC1=Nc2c(C)nc(O)nc2NC1,CC1=[NH+]c2c(C)nc([O-])nc2NC1	mol4767	CC1=Nc2c(C)nc(O)nc2NC1
0.5	IUPAC digitized pKa	1	0	Cc1nc2c(=O)[nH+]c(O)nc-2n(CCO)c1C,Cc1[nH+]c2c(=O)nc(O)nc-2n(CCO)c1C,Cc1nc2c(=O)nc(O)[nH+]c-2n(CCO)c1C	Cc1[nH+]c2c(=O)nc([O-])nc-2n(CCO)c1C,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C	mol4768	Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C
9.35	IUPAC digitized pKa	-1	-2	Cc1nc2c(=O)nc([O-])nc-2n(CCO)c1C	Cc1nc2c(=O)nc([O-])nc-2n(CC[O-])c1C	mol4768	Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C
13.05	IUPAC digitized pKa	0	-1	Cc1cnc2c(n1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC([O-])=N2,Cc1cnc2c([nH+]1)CNC([O-])=N2	Cc1cnc2c(n1)CNC([O-])=N2	mol4769	Cc1cnc2c(n1)CNC(O)=N2
0.2	AttenGpKa training set	2	1	Cc1cnc2c([nH+]1)CNC(O)=[NH+]2,Cc1c[nH+]c2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=[NH+]2	Cc1c[nH+]c2c([nH+]1)CNC([O-])=N2,Cc1cnc2c([nH+]1)CNC(O)=N2,Cc1c[nH+]c2c(n1)CNC(O)=N2,Cc1cnc2c(n1)CNC(O)=[NH+]2	mol4769	Cc1cnc2c(n1)CNC(O)=N2
5.45	IUPAC digitized pKa	1	0	CC1=Nc2[nH+]ccnc2[C@@H](O)N1,CC1=[NH+]c2nccnc2[C@@H](O)N1,CC1=Nc2ncc[nH+]c2[C@@H](O)N1	CC1=Nc2nccnc2[C@@H](O)N1	mol4770	CC1=Nc2nccnc2C(O)N1
4.91	IUPAC digitized pKa	1	0	Cc1cnc2c([nH+]1)N=CN[C@@H]2O,Cc1c[nH+]c2c(n1)N=CN[C@@H]2O,Cc1cnc2c(n1)[NH+]=CN[C@@H]2O	Cc1cnc2c(n1)N=CN[C@@H]2O	mol4771	Cc1cnc2c(n1)N=CNC2O
11.76	IUPAC digitized pKa	0	-1	Cc1cnc2c(n1)N=CN[C@@H]2O	Cc1cnc2c(n1)N=C[N-][C@@H]2O,Cc1cnc2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C-]2O	mol4771	Cc1cnc2c(n1)N=CNC2O
3.38	IUPAC digitized pKa	1	0	CC1=Nc2cnc(O)[nH+]c2NC1,CC1=Nc2c[nH+]c(O)nc2NC1,CC1=[NH+]c2cnc([O-])nc2[NH2+]C1,CC1=[NH+]c2cnc(O)nc2NC1,CC1=Nc2cnc(O)nc2[NH2+]C1	CC1=[NH+]c2cnc([O-])nc2NC1,CC1=Nc2cnc([O-])nc2[NH2+]C1,CC1=Nc2cnc(O)nc2NC1	mol4772	CC1=Nc2cnc(O)nc2NC1
11.89	IUPAC digitized pKa	-1	-2	CC1=Nc2cnc([O-])nc2NC1	CC1=Nc2cnc([O-])nc2[N-]C1	mol4772	CC1=Nc2cnc(O)nc2NC1
11.85	AttenGpKa training set	-1	-2	CC1=Nc2cnc([O-])nc2NC1	CC1=Nc2cnc([O-])nc2[N-]C1	mol4772	CC1=Nc2cnc(O)nc2NC1
3.42	AttenGpKa training set	1	0	CC1=Nc2cnc(O)[nH+]c2NC1,CC1=Nc2c[nH+]c(O)nc2NC1,CC1=[NH+]c2cnc([O-])nc2[NH2+]C1,CC1=[NH+]c2cnc(O)nc2NC1,CC1=Nc2cnc(O)nc2[NH2+]C1	CC1=[NH+]c2cnc([O-])nc2NC1,CC1=Nc2cnc([O-])nc2[NH2+]C1,CC1=Nc2cnc(O)nc2NC1	mol4772	CC1=Nc2cnc(O)nc2NC1
8.45	IUPAC digitized pKa	0	-1	Cn1c(=O)nc([O-])c2[nH+]ccnc21,Cn1c(=O)nc([O-])c2ncc[nH+]c21,Cn1c(=O)nc(O)c2nccnc21	Cn1c(=O)nc([O-])c2nccnc21	mol4773	Cn1c(=O)nc(O)c2nccnc21
8.57	IUPAC digitized pKa	0	-1	Cn1c(=O)nc([O-])c2[nH+]ccnc21,Cn1c(=O)nc([O-])c2ncc[nH+]c21,Cn1c(=O)nc(O)c2nccnc21	Cn1c(=O)nc([O-])c2nccnc21	mol4773	Cn1c(=O)nc(O)c2nccnc21
8.0	IUPAC digitized pKa	0	-1	CN1C(=O)c2nccnc2N[C@H]1O	CN1C(=O)c2nccnc2N[C@H]1[O-],CN1C(=O)c2nccnc2[N-][C@H]1O	mol4774	CN1C(=O)c2nccnc2NC1O
0.85	IUPAC digitized pKa	1	0	Cc1nc2c(=O)[nH+]c(O)nc-2n(C)c1C,Cc1[nH+]c2c(=O)nc(O)nc-2n(C)c1C,Cc1nc2c(=O)nc(O)[nH+]c-2n(C)c1C	Cc1[nH+]c2c(=O)nc([O-])nc-2n(C)c1C,Cc1nc2c(=O)nc(O)nc-2n(C)c1C	mol4775	Cc1nc2c(=O)nc(O)nc-2n(C)c1C
9.86	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)nc([O-])nc-2n(C)c1C,Cc1nc2c(=O)nc(O)nc-2n(C)c1C	Cc1nc2c(=O)nc([O-])nc-2n(C)c1C	mol4775	Cc1nc2c(=O)nc(O)nc-2n(C)c1C
9.83	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)nc([O-])nc-2n(C)c1C,Cc1nc2c(=O)nc(O)nc-2n(C)c1C	Cc1nc2c(=O)nc([O-])nc-2n(C)c1C	mol4775	Cc1nc2c(=O)nc(O)nc-2n(C)c1C
9.863333333	AttenGpKa training set	0	-1	Cc1[nH+]c2c(=O)nc([O-])nc-2n(C)c1C,Cc1nc2c(=O)nc(O)nc-2n(C)c1C	Cc1nc2c(=O)nc([O-])nc-2n(C)c1C	mol4775	Cc1nc2c(=O)nc(O)nc-2n(C)c1C
9.48	IUPAC digitized pKa	1	0	Cn1cnc(=N)c2ncc[nH+]c21,Cn1c[nH+]c(=N)c2nccnc21,Cn1cnc(=[NH2+])c2nccnc21,Cn1cnc(=N)c2[nH+]ccnc21	Cn1cnc(=N)c2nccnc21	mol4776	Cn1cnc(=N)c2nccnc21
10.44	IUPAC digitized pKa	1	0	Cc1nc2c(=N)[nH+]cn(C)c2nc1C,Cc1nc2c(=N)ncn(C)c2[nH+]c1C,Cc1nc2c(=[NH2+])ncn(C)c2nc1C,Cc1nc2c([nH+]c1C)c(=N)ncn2C	Cc1nc2c(=N)ncn(C)c2nc1C	mol4777	Cc1nc2c(=N)ncn(C)c2nc1C
5.59	IUPAC digitized pKa	1	0	Cc1[nH+]c2cnc(=N)nc-2n(C)c1C,Cc1nc2cnc(=[NH2+])nc-2n(C)c1C,Cc1nc2cnc(=N)[nH+]c-2n(C)c1C,Cc1nc2c[nH+]c(=N)nc-2n(C)c1C	Cc1nc2cnc(=N)nc-2n(C)c1C	mol4778	Cc1nc2cnc(=N)nc-2n(C)c1C
10.3	IUPAC digitized pKa	1	0	C[NH+]=c1ncn(C)c2nccnc12,CN=c1[nH+]cn(C)c2nccnc12,CN=c1ncn(C)c2[nH+]ccnc12,CN=c1ncn(C)c2ncc[nH+]c12	CN=c1ncn(C)c2nccnc12	mol4779	CN=c1ncn(C)c2nccnc12
1.18	IUPAC digitized pKa	1	0	Cn1cnc(=O)c2[nH+]ccnc21,Cn1cnc(=O)c2ncc[nH+]c21,Cn1c[nH+]c(=O)c2nccnc21	Cn1cnc(=O)c2nccnc21	mol4781	Cn1cnc(=O)c2nccnc21
1.25	AttenGpKa training set	1	0	Cn1cnc(=O)c2[nH+]ccnc21,Cn1cnc(=O)c2ncc[nH+]c21,Cn1c[nH+]c(=O)c2nccnc21	Cn1cnc(=O)c2nccnc21	mol4781	Cn1cnc(=O)c2nccnc21
1.1	IUPAC digitized pKa	1	0	Cn1c(=O)cnc2cnc[nH+]c21,Cn1c(=O)c[nH+]c2cncnc21,Cn1c(=O)cnc2c[nH+]cnc21	Cn1c(=O)cnc2cncnc21	mol4785	Cn1c(=O)cnc2cncnc21
1.10000002384186	QSARToolbox	1	0	Cn1c(=O)cnc2cnc[nH+]c21,Cn1c(=O)c[nH+]c2cncnc21,Cn1c(=O)cnc2c[nH+]cnc21	Cn1c(=O)cnc2cncnc21	mol4785	Cn1c(=O)cnc2cncnc21
11.39	IUPAC digitized pKa	1	0	CN=c1ncn(C)c2nc(C)c(C)[nH+]c12,CN=c1ncn(C)c2[nH+]c(C)c(C)nc12,C[NH+]=c1ncn(C)c2nc(C)c(C)nc12,CN=c1[nH+]cn(C)c2nc(C)c(C)nc12	CN=c1ncn(C)c2nc(C)c(C)nc12	mol4786	CN=c1ncn(C)c2nc(C)c(C)nc12
1.73	IUPAC digitized pKa	1	0	Cc1nc2c(=O)[nH+]cn(C)c2nc1C,Cc1nc2c([nH+]c1C)c(=O)ncn2C,Cc1nc2c(=O)ncn(C)c2[nH+]c1C	Cc1nc2c(=O)ncn(C)c2nc1C	mol4789	Cc1nc2c(=O)ncn(C)c2nc1C
7.94	IUPAC digitized pKa	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.95	IUPAC digitized pKa	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.91	IUPAC digitized pKa	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.94999980926514	QSARToolbox	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.90999984741211	QSARToolbox	0	-1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	[O-]c1nc([O-])c2[nH+]ccnc2n1,[O-]c1nc([O-])c2ncc[nH+]c2n1,[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
1.0	AttenGpKa training set	1	0	[O-]c1nc(O)[nH+]c2ncc[nH+]c12,[O-]c1nc(O)[nH+]c2[nH+]ccnc12,Oc1nc(O)c2nccnc2[nH+]1,Oc1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2[nH+]cc[nH+]c12,[O-]c1nc(O)c2[nH+]cc[nH+]c2n1,Oc1nc2nccnc2c(O)[nH+]1,Oc1nc(O)c2[nH+]ccnc2n1	[O-]c1nc([O-])c2[nH+]cc[nH+]c2n1,Oc1nc(O)c2nccnc2n1,[O-]c1nc(O)c2ncc[nH+]c2n1,[O-]c1nc(O)nc2ncc[nH+]c12,[O-]c1nc(O)c2[nH+]ccnc2n1,[O-]c1nc(O)nc2[nH+]ccnc12,[O-]c1nc(O)[nH+]c2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
10.0	IUPAC digitized pKa	-1	-2	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	[O-]c1nc2cncnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
6.89	IUPAC digitized pKa	0	-1	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
6.86999988555908	QSARToolbox	0	-1	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
0.9	AttenGpKa training set	1	0	[O-]c1nc2c[nH+]c[nH+]c2nc1O,[O-]c1nc2[nH+]cncc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2[nH+]c1O,Oc1nc2cnc[nH+]c2nc1O,Oc1nc2cncnc2[nH+]c1O,Oc1nc2c[nH+]cnc2nc1O,[O-]c1nc2nc[nH+]cc2[nH+]c1O,[O-]c1nc2c[nH+]cnc2[nH+]c1O,Oc1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]c[nH+]cc2nc1O	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	mol4795	Oc1nc2cncnc2nc1O
6.87	AttenGpKa training set	0	-1	[O-]c1nc2nc[nH+]cc2nc1O,Oc1nc2cncnc2nc1O,[O-]c1nc2c[nH+]c[nH+]c2nc1[O-],[O-]c1nc2cncnc2[nH+]c1O,[O-]c1nc2cnc[nH+]c2nc1O,[O-]c1nc2c[nH+]cnc2nc1O,[O-]c1nc2ncncc2[nH+]c1O,[O-]c1nc2[nH+]cncc2nc1O	[O-]c1nc2ncncc2nc1O,[O-]c1nc2cncnc2nc1O,[O-]c1nc2cnc[nH+]c2nc1[O-],[O-]c1nc2c[nH+]cnc2nc1[O-]	mol4795	Oc1nc2cncnc2nc1O
3.0	IUPAC digitized pKa	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.02999997138977	QSARToolbox	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
3.03	AttenGpKa training set	1	0	C[NH+](C)c1ncc2nccnc2n1,CN(C)c1ncc2nccnc2[nH+]1,CN(C)c1nc2nccnc2c[nH+]1,CN(C)c1ncc2ncc[nH+]c2n1,CN(C)c1ncc2[nH+]ccnc2n1	CN(C)c1ncc2nccnc2n1	mol4797	CN(C)c1ncc2nccnc2n1
4.3	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
4.32999992370606	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
4.33	AttenGpKa training set	1	0	CN(C)c1ncnc2[nH+]ccnc12,CN(C)c1ncnc2ncc[nH+]c12,CN(C)c1[nH+]cnc2nccnc12,CN(C)c1nc[nH+]c2nccnc12,C[NH+](C)c1ncnc2nccnc12	CN(C)c1ncnc2nccnc12	mol4798	CN(C)c1ncnc2nccnc12
4.29	IUPAC digitized pKa	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
4.30999994277954	QSARToolbox	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
4.31	AttenGpKa training set	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
2.5	IUPAC digitized pKa	1	0	CN(C)c1cnc2c[nH+]cnc2n1,CN(C)c1c[nH+]c2cncnc2n1,C[NH+](C)c1cnc2cncnc2n1,CN(C)c1cnc2cncnc2[nH+]1,CN(C)c1cnc2cnc[nH+]c2n1	CN(C)c1cnc2cncnc2n1	mol4800	CN(C)c1cnc2cncnc2n1
2.52999997138977	QSARToolbox	1	0	CN(C)c1cnc2c[nH+]cnc2n1,CN(C)c1c[nH+]c2cncnc2n1,C[NH+](C)c1cnc2cncnc2n1,CN(C)c1cnc2cncnc2[nH+]1,CN(C)c1cnc2cnc[nH+]c2n1	CN(C)c1cnc2cncnc2n1	mol4800	CN(C)c1cnc2cncnc2n1
4.82	IUPAC digitized pKa	1	0	Cc1nc2nc[nH+]c(N(C)C)c2nc1C,Cc1nc2ncnc([NH+](C)C)c2nc1C,Cc1nc2c(N(C)C)ncnc2[nH+]c1C,Cc1nc2ncnc(N(C)C)c2[nH+]c1C,Cc1nc2[nH+]cnc(N(C)C)c2nc1C	Cc1nc2ncnc(N(C)C)c2nc1C	mol4801	Cc1nc2ncnc(N(C)C)c2nc1C
4.84	AttenGpKa training set	1	0	Cc1nc2nc[nH+]c(N(C)C)c2nc1C,Cc1nc2ncnc([NH+](C)C)c2nc1C,Cc1nc2c(N(C)C)ncnc2[nH+]c1C,Cc1nc2ncnc(N(C)C)c2[nH+]c1C,Cc1nc2[nH+]cnc(N(C)C)c2nc1C	Cc1nc2ncnc(N(C)C)c2nc1C	mol4801	Cc1nc2ncnc(N(C)C)c2nc1C
4.53	IUPAC digitized pKa	1	0	CCOC(=O)c1nc(N(C)C)nc2c1[NH+]=C(O)CN2,CCOC(=O)c1nc([NH+](C)C)[nH+]c2c1N=C([O-])CN2,CCOC(=O)c1[nH+]c(N(C)C)nc2c1N=C(O)CN2,CCOC(=O)c1nc(N(C)C)[nH+]c2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc([NH+](C)C)nc2c1N=C(O)CN2,CCOC(=O)c1[nH+]c(N(C)C)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)C[NH2+]2,CCOC(=O)c1[nH+]c([NH+](C)C)nc2c1N=C([O-])CN2,CCOC(=O)c1nc(N(C)C)[nH+]c2c1N=C(O)CN2,CCOC(=O)c1nc([NH+](C)C)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1[nH+]c(N(C)C)[nH+]c2c1N=C([O-])CN2	CCOC(=O)c1nc(N(C)C)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2,CCOC(=O)c1nc([NH+](C)C)nc2c1N=C([O-])CN2,CCOC(=O)c1[nH+]c(N(C)C)nc2c1N=C([O-])CN2,CCOC(=O)c1nc(N(C)C)[nH+]c2c1N=C([O-])CN2	mol4802	CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2
2.26	IUPAC digitized pKa	1	0	CN(C)c1nc([O-])c2[nH+]ccnc2[nH+]1,CN(C)c1nc2nccnc2c(O)[nH+]1,CN(C)c1nc([O-])c2[nH+]cc[nH+]c2n1,C[NH+](C)c1nc([O-])c2ncc[nH+]c2n1,CN(C)c1nc(O)c2[nH+]ccnc2n1,C[NH+](C)c1nc(O)c2nccnc2n1,C[NH+](C)c1nc([O-])c2[nH+]ccnc2n1,CN(C)c1nc(O)c2ncc[nH+]c2n1,CN(C)c1nc([O-])c2ncc[nH+]c2[nH+]1,CN(C)c1nc(O)c2nccnc2[nH+]1,C[NH+](C)c1nc([O-])c2nccnc2[nH+]1	CN(C)c1nc([O-])c2[nH+]ccnc2n1,CN(C)c1nc([O-])c2nccnc2[nH+]1,C[NH+](C)c1nc([O-])c2nccnc2n1,CN(C)c1nc(O)c2nccnc2n1,CN(C)c1nc([O-])c2ncc[nH+]c2n1	mol4803	CN(C)c1nc(O)c2nccnc2n1
7.81	IUPAC digitized pKa	0	-1	CN(C)c1nc([O-])c2[nH+]ccnc2n1,CN(C)c1nc([O-])c2nccnc2[nH+]1,C[NH+](C)c1nc([O-])c2nccnc2n1,CN(C)c1nc(O)c2nccnc2n1,CN(C)c1nc([O-])c2ncc[nH+]c2n1	CN(C)c1nc([O-])c2nccnc2n1	mol4803	CN(C)c1nc(O)c2nccnc2n1
4.15	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc2nc(C)c(C)nc12,CNc1[nH+]cnc2nc(C)c(C)nc12,CNc1nc[nH+]c2nc(C)c(C)nc12,CNc1ncnc2nc(C)c(C)[nH+]c12,CNc1ncnc2[nH+]c(C)c(C)nc12	CNc1ncnc2nc(C)c(C)nc12	mol4804	CNc1ncnc2nc(C)c(C)nc12
4.17	AttenGpKa training set	1	0	C[NH2+]c1ncnc2nc(C)c(C)nc12,CNc1[nH+]cnc2nc(C)c(C)nc12,CNc1nc[nH+]c2nc(C)c(C)nc12,CNc1ncnc2nc(C)c(C)[nH+]c12,CNc1ncnc2[nH+]c(C)c(C)nc12	CNc1ncnc2nc(C)c(C)nc12	mol4804	CNc1ncnc2nc(C)c(C)nc12
1.75	IUPAC digitized pKa	1	0	CCOC(=O)c1[nH+]c(O)[nH+]c2c1N=C([O-])CN2,CCOC(=O)c1nc(O)[nH+]c2c1N=C(O)CN2,CCOC(=O)c1nc([O-])nc2c1[NH+]=C(O)C[NH2+]2,CCOC(=O)c1[nH+]c(O)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(O)[nH+]c2c1N=C([O-])C[NH2+]2,CCOC(=O)c1[nH+]c(O)nc2c1N=C(O)CN2,CCOC(=O)c1nc(O)nc2c1[NH+]=C(O)CN2,CCOC(=O)c1nc(O)nc2c1N=C(O)C[NH2+]2	CCOC(=O)c1[nH+]c(O)nc2c1N=C([O-])CN2,CCOC(=O)c1nc([O-])nc2c1[NH+]=C(O)CN2,CCOC(=O)c1nc([O-])nc2c1N=C(O)C[NH2+]2,CCOC(=O)c1nc(O)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(O)nc2c1N=C(O)CN2,CCOC(=O)c1nc(O)[nH+]c2c1N=C([O-])CN2	mol4805	CCOC(=O)c1nc(O)nc2c1N=C(O)CN2
3.14	IUPAC digitized pKa	1	0	CCOC(=O)c1nc(OCC)nc2c1N=C(O)C[NH2+]2,CCOC(=O)c1[nH+]c(OCC)nc2c1N=C(O)CN2,CCOC(=O)c1nc(OCC)nc2c1[NH+]=C(O)CN2,CCOC(=O)c1[nH+]c(OCC)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1[nH+]c(OCC)[nH+]c2c1N=C([O-])CN2,CCOC(=O)c1nc(OCC)[nH+]c2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(OCC)[nH+]c2c1N=C(O)CN2	CCOC(=O)c1[nH+]c(OCC)nc2c1N=C([O-])CN2,CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2,CCOC(=O)c1nc(OCC)nc2c1N=C([O-])C[NH2+]2,CCOC(=O)c1nc(OCC)[nH+]c2c1N=C([O-])CN2	mol4806	CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2
0.9	IUPAC digitized pKa	1	0	CCn1c2nc(O)[nH+]c(=O)c-2nc(C)c1C,CCn1c2[nH+]c(O)nc(=O)c-2nc(C)c1C,CCn1c2nc(O)nc(=O)c-2[nH+]c(C)c1C	CCn1c2nc([O-])nc(=O)c-2[nH+]c(C)c1C,CCn1c2nc(O)nc(=O)c-2nc(C)c1C	mol4807	CCn1c2nc(O)nc(=O)c-2nc(C)c1C
10.12	IUPAC digitized pKa	0	-1	CCn1c2nc([O-])nc(=O)c-2[nH+]c(C)c1C,CCn1c2nc(O)nc(=O)c-2nc(C)c1C	CCn1c2nc([O-])nc(=O)c-2nc(C)c1C	mol4807	CCn1c2nc(O)nc(=O)c-2nc(C)c1C
4.99	IUPAC digitized pKa	1	0	O=CN1CC[NH2+]c2ncncc21,O=CN1CCNc2nc[nH+]cc21,O=CN1CCNc2[nH+]cncc21	O=CN1CCNc2ncncc21	mol4808	O=CN1CCNc2ncncc21
5.0	QSARToolbox	1	0	O=CN1CC[NH2+]c2ncncc21,O=CN1CCNc2nc[nH+]cc21,O=CN1CCNc2[nH+]cncc21	O=CN1CCNc2ncncc21	mol4808	O=CN1CCNc2ncncc21
5.42	IUPAC digitized pKa	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2,Cc1nc[nH+]c2c1N(C=O)CCN2,Cc1ncnc2c1N(C=O)CC[NH2+]2	Cc1ncnc2c1N(C=O)CCN2	mol4809	Cc1ncnc2c1N(C=O)CCN2
5.44999980926514	QSARToolbox	1	0	Cc1[nH+]cnc2c1N(C=O)CCN2,Cc1nc[nH+]c2c1N(C=O)CCN2,Cc1ncnc2c1N(C=O)CC[NH2+]2	Cc1ncnc2c1N(C=O)CCN2	mol4809	Cc1ncnc2c1N(C=O)CCN2
3.98	IUPAC digitized pKa	1	0	[NH3+]Nc1ncnc2nccnc12,NNc1ncnc2ncc[nH+]c12,N[NH2+]c1ncnc2nccnc12,NNc1[nH+]cnc2nccnc12,NNc1ncnc2[nH+]ccnc12,NNc1nc[nH+]c2nccnc12	NNc1ncnc2nccnc12	mol4810	NNc1ncnc2nccnc12
4.0	QSARToolbox	1	0	[NH3+]Nc1ncnc2nccnc12,NNc1ncnc2ncc[nH+]c12,N[NH2+]c1ncnc2nccnc12,NNc1[nH+]cnc2nccnc12,NNc1ncnc2[nH+]ccnc12,NNc1nc[nH+]c2nccnc12	NNc1ncnc2nccnc12	mol4810	NNc1ncnc2nccnc12
7.92	IUPAC digitized pKa	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
7.8899998664856	QSARToolbox	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
1.0	QSARToolbox	1	0	[O-]c1ncnc2[nH+]cc[nH+]c12,[O-]c1nc[nH+]c2ncc[nH+]c12,Oc1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2[nH+]ccnc12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	mol4812	Oc1ncnc2nccnc12
7.89	AttenGpKa training set	0	-1	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
-0.17	AttenGpKa training set	1	0	[O-]c1ncnc2[nH+]cc[nH+]c12,[O-]c1nc[nH+]c2ncc[nH+]c12,Oc1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2[nH+]ccnc12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12,[O-]c1ncnc2[nH+]ccnc12,[O-]c1ncnc2ncc[nH+]c12,[O-]c1nc[nH+]c2nccnc12	mol4812	Oc1ncnc2nccnc12
9.9	IUPAC digitized pKa	-1	-2	[O-]C1=Nc2cncnc2N[C@@H]1O	[O-][C-]1Nc2ncncc2N=C1O,[O-]C1=Nc2cncnc2[N-][C@@H]1O,[O-]C1=Nc2cncnc2N[C-]1O,OC1=Nc2cncnc2[N-][C-]1O,[O-]C1=Nc2cncnc2N[C@@H]1[O-],[O-][C@H]1[N-]c2ncncc2N=C1O	mol4814	OC1=Nc2cncnc2NC1O
1.68	IUPAC digitized pKa	1	0	Cc1ncc2ncc(O)nc2[nH+]1,Cc1nc2nc(O)cnc2c[nH+]1,Cc1nc2nc([O-])c[nH+]c2c[nH+]1,Cc1ncc2ncc(O)[nH+]c2n1,Cc1ncc2[nH+]cc(O)nc2n1,Cc1[nH+]cc2ncc([O-])nc2[nH+]1,Cc1ncc2[nH+]cc([O-])nc2[nH+]1	Cc1ncc2ncc(O)nc2n1,Cc1nc2nc([O-])cnc2c[nH+]1,Cc1ncc2ncc([O-])nc2[nH+]1,Cc1ncc2[nH+]cc([O-])nc2n1	mol4821	Cc1ncc2ncc(O)nc2n1
6.7	IUPAC digitized pKa	0	-1	Cc1ncc2ncc(O)nc2n1,Cc1nc2nc([O-])cnc2c[nH+]1,Cc1ncc2ncc([O-])nc2[nH+]1,Cc1ncc2[nH+]cc([O-])nc2n1	Cc1ncc2ncc([O-])nc2n1	mol4821	Cc1ncc2ncc(O)nc2n1
1.96	IUPAC digitized pKa	1	0	CNc1nc([O-])c2ncc[nH+]c2[nH+]1,CNc1nc2nccnc2c(O)[nH+]1,C[NH2+]c1nc([O-])c2ncc[nH+]c2n1,CNc1nc(O)c2[nH+]ccnc2n1,CNc1nc(O)c2ncc[nH+]c2n1,CNc1nc(O)c2nccnc2[nH+]1,CNc1nc([O-])c2[nH+]ccnc2[nH+]1,C[NH2+]c1nc([O-])c2[nH+]ccnc2n1,C[NH2+]c1nc([O-])c2nccnc2[nH+]1,CNc1nc([O-])c2[nH+]cc[nH+]c2n1,C[NH2+]c1nc(O)c2nccnc2n1	C[NH2+]c1nc([O-])c2nccnc2n1,CNc1nc([O-])c2nccnc2[nH+]1,CNc1nc(O)c2nccnc2n1,CNc1nc([O-])c2ncc[nH+]c2n1,CNc1nc([O-])c2[nH+]ccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
8.18	IUPAC digitized pKa	0	-1	C[NH2+]c1nc([O-])c2nccnc2n1,CNc1nc([O-])c2nccnc2[nH+]1,CNc1nc(O)c2nccnc2n1,CNc1nc([O-])c2ncc[nH+]c2n1,CNc1nc([O-])c2[nH+]ccnc2n1	CNc1nc([O-])c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
1.95	IUPAC digitized pKa	1	0	CNc1nc([O-])c2ncc[nH+]c2[nH+]1,CNc1nc2nccnc2c(O)[nH+]1,C[NH2+]c1nc([O-])c2ncc[nH+]c2n1,CNc1nc(O)c2[nH+]ccnc2n1,CNc1nc(O)c2ncc[nH+]c2n1,CNc1nc(O)c2nccnc2[nH+]1,CNc1nc([O-])c2[nH+]ccnc2[nH+]1,C[NH2+]c1nc([O-])c2[nH+]ccnc2n1,C[NH2+]c1nc([O-])c2nccnc2[nH+]1,CNc1nc([O-])c2[nH+]cc[nH+]c2n1,C[NH2+]c1nc(O)c2nccnc2n1	C[NH2+]c1nc([O-])c2nccnc2n1,CNc1nc([O-])c2nccnc2[nH+]1,CNc1nc(O)c2nccnc2n1,CNc1nc([O-])c2ncc[nH+]c2n1,CNc1nc([O-])c2[nH+]ccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
7.95	IUPAC digitized pKa	0	-1	C[NH2+]c1nc([O-])c2nccnc2n1,CNc1nc([O-])c2nccnc2[nH+]1,CNc1nc(O)c2nccnc2n1,CNc1nc([O-])c2ncc[nH+]c2n1,CNc1nc([O-])c2[nH+]ccnc2n1	CNc1nc([O-])c2nccnc2n1	mol4822	CNc1nc(O)c2nccnc2n1
2.1	IUPAC digitized pKa	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
2.13000011444092	QSARToolbox	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
2.13	AttenGpKa training set	1	0	COc1ncc2nccnc2[nH+]1,COc1ncc2ncc[nH+]c2n1,COc1ncc2[nH+]ccnc2n1,COc1nc2nccnc2c[nH+]1	COc1ncc2nccnc2n1	mol4823	COc1ncc2nccnc2n1
1.04	IUPAC digitized pKa	1	0	COc1ncnc2[nH+]ccnc12,COc1[nH+]cnc2nccnc12,COc1nc[nH+]c2nccnc12,COc1ncnc2ncc[nH+]c12	COc1ncnc2nccnc12	mol4824	COc1ncnc2nccnc12
1.03999996185303	QSARToolbox	1	0	COc1ncnc2[nH+]ccnc12,COc1[nH+]cnc2nccnc12,COc1nc[nH+]c2nccnc12,COc1ncnc2ncc[nH+]c12	COc1ncnc2nccnc12	mol4824	COc1ncnc2nccnc12
3.57	IUPAC digitized pKa	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
3.59999990463257	QSARToolbox	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
3.6	AttenGpKa training set	1	0	COc1cnc2nc[nH+]cc2n1,COc1c[nH+]c2ncncc2n1,COc1cnc2[nH+]cncc2n1,COc1cnc2ncncc2[nH+]1	COc1cnc2ncncc2n1	mol4825	COc1cnc2ncncc2n1
2.87	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.92	Datawarrior	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.9200001	OCHEM	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.90000009536743	QSARToolbox	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.94000005722046	QSARToolbox	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
2.94	AttenGpKa training set	1	0	Cc1nc[nH+]c2nccnc12,Cc1[nH+]cnc2nccnc12,Cc1ncnc2[nH+]ccnc12,Cc1ncnc2ncc[nH+]c12	Cc1ncnc2nccnc12	mol4828	Cc1ncnc2nccnc12
3.59	IUPAC digitized pKa	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.61999988555908	QSARToolbox	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.62	AttenGpKa training set	1	0	CNc1nc2nccnc2c[nH+]1,CNc1ncc2[nH+]ccnc2n1,C[NH2+]c1ncc2nccnc2n1,CNc1ncc2nccnc2[nH+]1,CNc1ncc2ncc[nH+]c2n1	CNc1ncc2nccnc2n1	mol4830	CNc1ncc2nccnc2n1
3.68	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc2nccnc12,CNc1ncnc2[nH+]ccnc12,CNc1nc[nH+]c2nccnc12,CNc1[nH+]cnc2nccnc12,CNc1ncnc2ncc[nH+]c12	CNc1ncnc2nccnc12	mol4831	CNc1ncnc2nccnc12
3.7	AttenGpKa training set	1	0	C[NH2+]c1ncnc2nccnc12,CNc1ncnc2[nH+]ccnc12,CNc1nc[nH+]c2nccnc12,CNc1[nH+]cnc2nccnc12,CNc1ncnc2ncc[nH+]c12	CNc1ncnc2nccnc12	mol4831	CNc1ncnc2nccnc12
2.2	IUPAC digitized pKa	1	0	CSc1nc2nccnc2c[nH+]1,CSc1ncc2nccnc2[nH+]1,CSc1ncc2[nH+]ccnc2n1,CSc1ncc2ncc[nH+]c2n1	CSc1ncc2nccnc2n1	mol4833	CSc1ncc2nccnc2n1
2.20000004768372	QSARToolbox	1	0	CSc1nc2nccnc2c[nH+]1,CSc1ncc2nccnc2[nH+]1,CSc1ncc2[nH+]ccnc2n1,CSc1ncc2ncc[nH+]c2n1	CSc1ncc2nccnc2n1	mol4833	CSc1ncc2nccnc2n1
2.53	IUPAC digitized pKa	1	0	CSc1ncnc2ncc[nH+]c12,CSc1nc[nH+]c2nccnc12,CSc1[nH+]cnc2nccnc12,CSc1ncnc2[nH+]ccnc12	CSc1ncnc2nccnc12	mol4834	CSc1ncnc2nccnc12
2.58999991416931	QSARToolbox	1	0	CSc1ncnc2ncc[nH+]c12,CSc1nc[nH+]c2nccnc12,CSc1[nH+]cnc2nccnc12,CSc1ncnc2[nH+]ccnc12	CSc1ncnc2nccnc12	mol4834	CSc1ncnc2nccnc12
2.46	IUPAC digitized pKa	1	0	CSc1cnc2cnc[nH+]c2n1,CSc1cnc2cncnc2[nH+]1,CSc1c[nH+]c2cncnc2n1,CSc1cnc2c[nH+]cnc2n1	CSc1cnc2cncnc2n1	mol4835	CSc1cnc2cncnc2n1
2.49000000953674	QSARToolbox	1	0	CSc1cnc2cnc[nH+]c2n1,CSc1cnc2cncnc2[nH+]1,CSc1c[nH+]c2cncnc2n1,CSc1cnc2c[nH+]cnc2n1	CSc1cnc2cncnc2n1	mol4835	CSc1cnc2cncnc2n1
6.6	IUPAC digitized pKa	1	0	c1ncc2c([nH+]1)NCCN2,c1ncc2c(n1)NCC[NH2+]2,c1nc2c(c[nH+]1)NCCN2,c1ncc2c(n1)[NH2+]CCN2	c1ncc2c(n1)NCCN2	mol4836	c1ncc2c(n1)NCCN2
6.63	Datawarrior	1	0	c1ncc2c([nH+]1)NCCN2,c1ncc2c(n1)NCC[NH2+]2,c1nc2c(c[nH+]1)NCCN2,c1ncc2c(n1)[NH2+]CCN2	c1ncc2c(n1)NCCN2	mol4836	c1ncc2c(n1)NCCN2
6.6300001	OCHEM	1	0	c1ncc2c([nH+]1)NCCN2,c1ncc2c(n1)NCC[NH2+]2,c1nc2c(c[nH+]1)NCCN2,c1ncc2c(n1)[NH2+]CCN2	c1ncc2c(n1)NCCN2	mol4836	c1ncc2c(n1)NCCN2
6.63000011444092	QSARToolbox	1	0	c1ncc2c([nH+]1)NCCN2,c1ncc2c(n1)NCC[NH2+]2,c1nc2c(c[nH+]1)NCCN2,c1ncc2c(n1)[NH2+]CCN2	c1ncc2c(n1)NCCN2	mol4836	c1ncc2c(n1)NCCN2
4.31	IUPAC digitized pKa	1	0	Oc1ncc2c([nH+]1)NCCN2,Oc1ncc2c(n1)NCC[NH2+]2,Oc1nc2c(c[nH+]1)NCCN2,[O-]c1ncc2c(n1)[NH2+]CC[NH2+]2,Oc1ncc2c(n1)[NH2+]CCN2	[O-]c1ncc2c(n1)[NH2+]CCN2,Oc1ncc2c(n1)NCCN2,[O-]c1ncc2c(n1)NCC[NH2+]2	mol4838	Oc1ncc2c(n1)NCCN2
12.5	IUPAC digitized pKa	0	-1	[O-]c1ncc2c(n1)[NH2+]CCN2,Oc1ncc2c(n1)NCCN2,[O-]c1ncc2c(n1)NCC[NH2+]2	[O-]c1ncc2c(n1)NCCN2	mol4838	Oc1ncc2c(n1)NCCN2
4.35	AttenGpKa training set	1	0	Oc1ncc2c([nH+]1)NCCN2,Oc1ncc2c(n1)NCC[NH2+]2,Oc1nc2c(c[nH+]1)NCCN2,[O-]c1ncc2c(n1)[NH2+]CC[NH2+]2,Oc1ncc2c(n1)[NH2+]CCN2	[O-]c1ncc2c(n1)[NH2+]CCN2,Oc1ncc2c(n1)NCCN2,[O-]c1ncc2c(n1)NCC[NH2+]2	mol4838	Oc1ncc2c(n1)NCCN2
3.86	IUPAC digitized pKa	1	0	[O-]c1ncnc2c1[NH2+]CC[NH2+]2,Oc1nc[nH+]c2c1NCCN2,[O-]c1nc[nH+]c2c1[NH2+]CCN2,Oc1ncnc2c1NCC[NH2+]2,[O-]c1nc[nH+]c2c1NCC[NH2+]2,Oc1ncnc2c1[NH2+]CCN2,Oc1[nH+]cnc2c1NCCN2	[O-]c1ncnc2c1[NH2+]CCN2,Oc1ncnc2c1NCCN2,[O-]c1ncnc2c1NCC[NH2+]2,[O-]c1nc[nH+]c2c1NCCN2	mol4839	Oc1ncnc2c1NCCN2
10.13	IUPAC digitized pKa	0	-1	[O-]c1ncnc2c1[NH2+]CCN2,Oc1ncnc2c1NCCN2,[O-]c1ncnc2c1NCC[NH2+]2,[O-]c1nc[nH+]c2c1NCCN2	[O-]c1ncnc2c1NCCN2	mol4839	Oc1ncnc2c1NCCN2
-2.2	IUPAC digitized pKa	1	0	Cn1c(=O)c2[nH+]cc(O)nc2n(C)c1=O,Cn1c(=O)c2ncc(O)[nH+]c2n(C)c1=O	Cn1c(=O)c2[nH+]cc([O-])nc2n(C)c1=O,Cn1c(=O)c2ncc(O)nc2n(C)c1=O	mol4840	Cn1c(=O)c2ncc(O)nc2n(C)c1=O
3.47	IUPAC digitized pKa	0	-1	Cn1c(=O)c2[nH+]cc([O-])nc2n(C)c1=O,Cn1c(=O)c2ncc(O)nc2n(C)c1=O	Cn1c(=O)c2ncc([O-])nc2n(C)c1=O	mol4840	Cn1c(=O)c2ncc(O)nc2n(C)c1=O
6.71	IUPAC digitized pKa	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
6.74	Datawarrior	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
6.7399998	OCHEM	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
6.73999977111816	QSARToolbox	1	0	Cc1ncnc2c1NCC[NH2+]2,Cc1ncnc2c1[NH2+]CCN2,Cc1nc[nH+]c2c1NCCN2,Cc1[nH+]cnc2c1NCCN2	Cc1ncnc2c1NCCN2	mol4841	Cc1ncnc2c1NCCN2
6.82	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
6.8600001335144	QSARToolbox	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
6.86	AttenGpKa training set	1	0	Nc1nc(N)c2[nH+]c(N)c(N)nc2n1,Nc1nc([NH3+])c2nc(N)c(N)nc2n1,Nc1nc(N)c2nc([NH3+])c(N)nc2n1,Nc1nc2nc([NH3+])nc(N)c2nc1N,Nc1nc(N)c2nc(N)c(N)[nH+]c2n1,Nc1nc(N)c2nc(N)c(N)nc2[nH+]1,Nc1nc2nc(N)c(N)nc2c(N)[nH+]1,Nc1nc(N)c2nc(N)c([NH3+])nc2n1	Nc1nc(N)c2nc(N)c(N)nc2n1	mol4842	Nc1nc(N)c2nc(N)c(N)nc2n1
6.29	IUPAC digitized pKa	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1,Nc1c[nH+]c2c(N)nc(N)nc2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.3	Datawarrior	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1,Nc1c[nH+]c2c(N)nc(N)nc2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.3000002	OCHEM	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1,Nc1c[nH+]c2c(N)nc(N)nc2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
6.30000019073486	QSARToolbox	1	0	Nc1cnc2c(N)nc(N)[nH+]c2n1,Nc1nc(N)c2ncc([NH3+])nc2n1,Nc1cnc2c(N)[nH+]c(N)nc2n1,Nc1cnc2c(N)nc([NH3+])nc2n1,Nc1cnc2c([NH3+])nc(N)nc2n1,Nc1nc(N)c2ncc(N)[nH+]c2n1,Nc1c[nH+]c2c(N)nc(N)nc2n1	Nc1cnc2c(N)nc(N)nc2n1	mol4843	Nc1cnc2c(N)nc(N)nc2n1
5.56	IUPAC digitized pKa	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
5.57000017166138	QSARToolbox	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
5.57	AttenGpKa training set	1	0	Nc1nc2ncnc(N)c2[nH+]c1N,Nc1nc2[nH+]cnc(N)c2nc1N,Nc1nc2nc[nH+]c(N)c2nc1N,Nc1nc2c(N)ncnc2[nH+]c1N,Nc1nc2c(N)ncnc2nc1[NH3+],Nc1nc2ncnc([NH3+])c2nc1N,Nc1nc2ncnc(N)c2nc1[NH3+]	Nc1nc2ncnc(N)c2nc1N	mol4844	Nc1nc2ncnc(N)c2nc1N
2.3	IUPAC digitized pKa	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.96	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.48	IUPAC digitized pKa	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.98	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.72	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.5	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.35	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.45	Datawarrior	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92	Datawarrior	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.9200001	OCHEM	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.51999998092651	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.39000010490417	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93000030517578	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92000007629395	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.97999954223633	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.72000026702881	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.39	AttenGpKa training set	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93	AttenGpKa training set	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
-1.66	AttenGpKa training set	2	1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	mol4846	c1ncc2[nH]cnc2n1
-6.0	AttenGpKa training set	3	2	c1[nH]c2c[nH+]c[nH+]c2[nH+]1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	mol4846	c1ncc2[nH]cnc2n1
-0.28	IUPAC digitized pKa	2	1	Nc1nc2[nH+]c[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2[nH+]1,[NH3+]c1ncc2[nH]cnc2[nH+]1,Nc1[nH+]cc2[nH]cnc2[nH+]1,[NH3+]c1nc2nc[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c[nH+]c2n1	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	mol4847	Nc1ncc2[nH]cnc2n1
3.73	IUPAC digitized pKa	1	0	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	Nc1ncc2[nH]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
10.0	IUPAC digitized pKa	0	-1	Nc1ncc2[nH]cnc2n1	Nc1ncc2[n-]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
3.8	Datawarrior	1	0	Nc1nc2nc[nH]c2c[nH+]1,Nc1ncc2[nH]c[nH+]c2n1,[NH3+]c1ncc2[nH]cnc2n1,Nc1ncc2[nH]cnc2[nH+]1	Nc1ncc2[nH]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
9.93	Datawarrior	0	-1	Nc1ncc2[nH]cnc2n1	Nc1ncc2[n-]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
9.9300003	OCHEM	0	-1	Nc1ncc2[nH]cnc2n1	Nc1ncc2[n-]cnc2n1	mol4847	Nc1ncc2[nH]cnc2n1
4.12	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.83	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.75	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.07	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.52	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.18	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
10.0	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.08	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.71	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.02	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.53	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.19	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.2	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.3	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.15	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.7	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
3.99	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.87	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.45	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.21	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.22	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.96	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.67	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.06	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.49	IUPAC digitized pKa	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
3.7	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.26	Datawarrior	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.86	Datawarrior	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.74	Datawarrior	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.8000002	OCHEM	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.23	OCHEM	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.86999988555908	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.85000038146973	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.07000017166138	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.94999980926514	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.35000038146973	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.82999992370606	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.25	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
3.98000001907349	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.15000009536743	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.21999979019165	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.11999988555908	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.17999982833862	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
4.01999998092651	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.80000019073486	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.34999990463257	QSARToolbox	1	0	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	Nc1ncnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.69999980926514	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
9.67000007629395	QSARToolbox	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
-4.23	AttenGpKa training set	3	2	[NH3+]c1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2[nH+]c[nH]c12,[NH3+]c1[nH+]c[nH+]c2nc[nH]c12,Nc1[nH+]c[nH+]c2[nH+]c[nH]c12	[NH3+]c1[nH+]cnc2nc[nH]c12,Nc1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2nc[nH]c12,Nc1nc[nH+]c2[nH+]c[nH]c12,Nc1[nH+]c[nH+]c2nc[nH]c12,[NH3+]c1ncnc2[nH+]c[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
-0.43	AttenGpKa training set	2	1	[NH3+]c1[nH+]cnc2nc[nH]c12,Nc1[nH+]cnc2[nH+]c[nH]c12,[NH3+]c1nc[nH+]c2nc[nH]c12,Nc1nc[nH+]c2[nH+]c[nH]c12,Nc1[nH+]c[nH+]c2nc[nH]c12,[NH3+]c1ncnc2[nH+]c[nH]c12	[NH3+]c1ncnc2nc[nH]c12,Nc1ncnc2[nH+]c[nH]c12,Nc1nc[nH+]c2nc[nH]c12,Nc1[nH+]cnc2nc[nH]c12	mol4848	Nc1ncnc2nc[nH]c12
9.95	AttenGpKa training set	0	-1	Nc1ncnc2nc[nH]c12	Nc1ncnc2nc[n-]c12	mol4848	Nc1ncnc2nc[nH]c12
4.64	IUPAC digitized pKa	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
9.38	IUPAC digitized pKa	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
4.68	Datawarrior	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
9.36	Datawarrior	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
9.3599997	OCHEM	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
4.6799998	OCHEM	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
4.67999982833862	QSARToolbox	1	0	Nc1[nH]c2cncnc2[nH+]1,Nc1nc2[nH+]cncc2[nH]1,Nc1nc2nc[nH+]cc2[nH]1,[NH3+]c1nc2ncncc2[nH]1	Nc1nc2ncncc2[nH]1	mol4849	Nc1nc2ncncc2[nH]1
9.35999965667725	QSARToolbox	0	-1	Nc1nc2ncncc2[nH]1	Nc1nc2ncncc2[n-]1	mol4849	Nc1nc2ncncc2[nH]1
5.12	IUPAC digitized pKa	1	0	N=C(N[NH3+])c1ncnc2nc[nH]c12,NNC(=[NH2+])c1ncnc2nc[nH]c12,N=C(NN)c1nc[nH+]c2nc[nH]c12,N=C(NN)c1[nH+]cnc2nc[nH]c12,N=C(NN)c1ncnc2[nH+]c[nH]c12	N=C(NN)c1ncnc2nc[nH]c12	mol4850	N=C(NN)c1ncnc2nc[nH]c12
10.0	IUPAC digitized pKa	0	-1	N=C(NN)c1ncnc2nc[nH]c12	N=C(NN)c1ncnc2nc[n-]c12,[N-]=C(NN)c1ncnc2nc[nH]c12	mol4850	N=C(NN)c1ncnc2nc[nH]c12
0.3	IUPAC digitized pKa	1	0	Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2[nH+]1,[NH3+]c1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c(C(F)(F)F)[nH+]1	Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1	mol4851	Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1
5.02	IUPAC digitized pKa	0	-1	Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1	Nc1nc(C(F)(F)F)c2[n-]c(C(F)(F)F)nc2n1	mol4851	Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1
3.3	IUPAC digitized pKa	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.2	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.3	IUPAC digitized pKa	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.39	Datawarrior	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.3	Datawarrior	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.6	Datawarrior	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.0	Datawarrior	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.25	Datawarrior	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.6000003814697	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.29999995231628	QSARToolbox	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc2nc[nH]c2c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,Nc1[nH+]c(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1,Nc1nc2[nH+]c[nH]c2c(O)[nH+]1	[NH3+]c1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2n1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.19999980926514	QSARToolbox	0	-1	[NH3+]c1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[nH]cnc2n1,Nc1nc([O-])c2[nH]cnc2[nH+]1,Nc1nc([O-])c2[nH]c[nH+]c2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.3000001907349	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
4.47	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
9.03	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.51	Datawarrior	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
8.99	Datawarrior	0	-1	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.5100002	OCHEM	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
8.9899998	OCHEM	0	-1	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	Nc1nc(O)nc2nc[n-]c12,Nc1nc([O-])nc2nc[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.51000022888184	QSARToolbox	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
4.40000009536743	QSARToolbox	1	0	[NH3+]c1nc([O-])nc2[nH+]c[nH]c12,Nc1nc(O)[nH+]c2nc[nH]c12,Nc1[nH+]c(O)nc2nc[nH]c12,[NH3+]c1nc(O)nc2nc[nH]c12,Nc1nc(O)nc2[nH+]c[nH]c12	[NH3+]c1nc([O-])nc2nc[nH]c12,Nc1nc(O)nc2nc[nH]c12,Nc1nc([O-])nc2[nH+]c[nH]c12	mol4854	Nc1nc(O)nc2nc[nH]c12
3.97	IUPAC digitized pKa	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.21	IUPAC digitized pKa	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.98	Datawarrior	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.2	Datawarrior	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.1999998	OCHEM	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.98000001907349	QSARToolbox	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
1.85	IUPAC digitized pKa	1	0	Nc1nc(C(F)(F)F)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(C(F)(F)F)[nH+]1,[NH3+]c1nc(C(F)(F)F)c2[nH]cnc2n1,Nc1nc(C(F)(F)F)c2[nH]c[nH+]c2n1	Nc1nc(C(F)(F)F)c2[nH]cnc2n1	mol4856	Nc1nc(C(F)(F)F)c2[nH]cnc2n1
8.87	IUPAC digitized pKa	0	-1	Nc1nc(C(F)(F)F)c2[nH]cnc2n1	Nc1nc(C(F)(F)F)c2[n-]cnc2n1	mol4856	Nc1nc(C(F)(F)F)c2[nH]cnc2n1
8.8699999	OCHEM	0	-1	Nc1nc(C(F)(F)F)c2[nH]cnc2n1	Nc1nc(C(F)(F)F)c2[n-]cnc2n1	mol4856	Nc1nc(C(F)(F)F)c2[nH]cnc2n1
0.0	IUPAC digitized pKa	2	1	O=C(O)c1[nH]c2cnc[nH+]c2[nH+]1,O=C(O)c1nc2[nH+]c[nH+]cc2[nH]1,O=C(O)c1[nH]c2c[nH+]cnc2[nH+]1,O=C([O-])c1[nH]c2c[nH+]c[nH+]c2[nH+]1	O=C(O)c1nc2[nH+]cncc2[nH]1,O=C([O-])c1[nH]c2c[nH+]cnc2[nH+]1,O=C([O-])c1nc2[nH+]c[nH+]cc2[nH]1,O=C(O)c1nc2nc[nH+]cc2[nH]1,O=C([O-])c1[nH]c2cnc[nH+]c2[nH+]1,O=C(O)c1[nH]c2cncnc2[nH+]1	mol4857	O=C(O)c1nc2ncncc2[nH]1
2.93	IUPAC digitized pKa	0	-1	O=C([O-])c1nc2nc[nH+]cc2[nH]1,O=C([O-])c1nc2[nH+]cncc2[nH]1,O=C(O)c1nc2ncncc2[nH]1,O=C([O-])c1[nH]c2cncnc2[nH+]1	O=C([O-])c1nc2ncncc2[nH]1,O=C(O)c1nc2ncncc2[n-]1	mol4857	O=C(O)c1nc2ncncc2[nH]1
9.41	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc2ncncc2[nH]1,O=C(O)c1nc2ncncc2[n-]1	O=C([O-])c1nc2ncncc2[n-]1	mol4857	O=C(O)c1nc2ncncc2[nH]1
7.85	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.68	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
0.45	IUPAC digitized pKa	1	0	Clc1[nH+]cnc2nc[nH]c12,Clc1nc[nH+]c2nc[nH]c12,Clc1ncnc2[nH+]c[nH]c12	Clc1ncnc2nc[nH]c12	mol4858	Clc1ncnc2nc[nH]c12
7.88	IUPAC digitized pKa	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.75	Datawarrior	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.67999982833862	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82000017166138	QSARToolbox	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
2.0	AttenGpKa training set	1	0	Clc1[nH+]cnc2nc[nH]c12,Clc1nc[nH+]c2nc[nH]c12,Clc1ncnc2[nH+]c[nH]c12	Clc1ncnc2nc[nH]c12	mol4858	Clc1ncnc2nc[nH]c12
7.82	AttenGpKa training set	0	-1	Clc1ncnc2nc[nH]c12	Clc1ncnc2nc[n-]c12	mol4858	Clc1ncnc2nc[nH]c12
0.3	IUPAC digitized pKa	1	0	N#Cc1ncnc2[nH+]c[nH]c12,N#Cc1nc[nH+]c2nc[nH]c12,N#Cc1[nH+]cnc2nc[nH]c12	N#Cc1ncnc2nc[nH]c12	mol4859	N#Cc1ncnc2nc[nH]c12
6.88	IUPAC digitized pKa	0	-1	N#Cc1ncnc2nc[nH]c12	N#Cc1ncnc2nc[n-]c12	mol4859	N#Cc1ncnc2nc[nH]c12
6.8800001	OCHEM	0	-1	N#Cc1ncnc2nc[nH]c12	N#Cc1ncnc2nc[n-]c12	mol4859	N#Cc1ncnc2nc[nH]c12
5.05	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
10.81	IUPAC digitized pKa	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
4.98	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
10.77	Datawarrior	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.0500002	OCHEM	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.09000015258789	QSARToolbox	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.01999998092651	QSARToolbox	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
10.7700004577637	QSARToolbox	0	-1	Nc1nc(N)c2[nH]cnc2n1	Nc1nc(N)c2[n-]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
1.0	AttenGpKa training set	2	1	Nc1nc(N)c2[nH]c[nH+]c2[nH+]1,Nc1nc([NH3+])c2[nH]cnc2[nH+]1,[NH3+]c1nc([NH3+])c2[nH]cnc2n1,Nc1nc([NH3+])c2[nH]c[nH+]c2n1,Nc1nc([NH3+])[nH+]c2nc[nH]c12,Nc1nc2[nH+]c[nH]c2c(N)[nH+]1,Nc1nc2nc[nH]c2c([NH3+])[nH+]1,Nc1[nH+]c(N)c2[nH]cnc2[nH+]1,Nc1[nH+]c([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])nc2[nH+]c[nH]c12	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	mol4862	Nc1nc(N)c2[nH]cnc2n1
5.09	AttenGpKa training set	1	0	Nc1nc(N)c2[nH]c[nH+]c2n1,Nc1nc([NH3+])nc2nc[nH]c12,Nc1nc([NH3+])c2[nH]cnc2n1,Nc1nc2nc[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]cnc2[nH+]1	Nc1nc(N)c2[nH]cnc2n1	mol4862	Nc1nc(N)c2[nH]cnc2n1
3.68	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2nc(C(F)(F)F)[nH]c12,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1nc([NH3+])c2[nH]c(C(F)(F)F)nc2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]c(C(F)(F)F)[nH+]c2n1	Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1	mol4863	Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1
7.55	IUPAC digitized pKa	0	-1	Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1	Nc1nc(N)c2[n-]c(C(F)(F)F)nc2n1	mol4863	Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1
2.13	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ncn(C)c2c1=O,Cn1cnc2[nH+]cn(C)c2c1=O	Cn1cnc2ncn(C)c2c1=O	mol4864	Cn1cnc2ncn(C)c2c1=O
2.16	Datawarrior	1	0	Cn1c[nH+]c2ncn(C)c2c1=O,Cn1cnc2[nH+]cn(C)c2c1=O	Cn1cnc2ncn(C)c2c1=O	mol4864	Cn1cnc2ncn(C)c2c1=O
2.1600001	OCHEM	1	0	Cn1c[nH+]c2ncn(C)c2c1=O,Cn1cnc2[nH+]cn(C)c2c1=O	Cn1cnc2ncn(C)c2c1=O	mol4864	Cn1cnc2ncn(C)c2c1=O
2.8	IUPAC digitized pKa	1	0	Cn1c(=O)n(C)c2[nH+]cncc21,Cn1c(=O)n(C)c2nc[nH+]cc21	Cn1c(=O)n(C)c2ncncc21	mol4865	Cn1c(=O)n(C)c2ncncc21
8.54	IUPAC digitized pKa	0	-1	Cn1cnc2nc(O)[nH]c2c1=O,Cn1c[nH+]c2nc([O-])[nH]c2c1=O	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
11.87	IUPAC digitized pKa	-1	-2	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	Cn1cnc2nc([O-])[n-]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
8.52	AttenGpKa training set	0	-1	Cn1cnc2nc(O)[nH]c2c1=O,Cn1c[nH+]c2nc([O-])[nH]c2c1=O	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
11.83	AttenGpKa training set	-1	-2	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	Cn1cnc2nc([O-])[n-]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
1.25	IUPAC digitized pKa	1	0	Cn1c(=O)[nH+]cc2[nH]c(O)nc21,Cn1c(=O)ncc2[nH]c(O)[nH+]c21	Cn1c(=O)ncc2[nH]c(O)nc21,Cn1c(=O)[nH+]cc2[nH]c([O-])nc21	mol4867	Cn1c(=O)ncc2[nH]c(O)nc21
8.0	IUPAC digitized pKa	0	-1	Cn1c(=O)ncc2[nH]c(O)nc21,Cn1c(=O)[nH+]cc2[nH]c([O-])nc21	Cn1c(=O)ncc2[nH]c([O-])nc21,Cn1c(=O)ncc2[n-]c(O)nc21	mol4867	Cn1c(=O)ncc2[nH]c(O)nc21
13.0	IUPAC digitized pKa	-1	-2	Cn1c(=O)ncc2[nH]c([O-])nc21,Cn1c(=O)ncc2[n-]c(O)nc21	Cn1c(=O)ncc2[n-]c([O-])nc21	mol4867	Cn1c(=O)ncc2[nH]c(O)nc21
8.39000034332275	QSARToolbox	0	-1	Cn1c(=O)ncc2[nH]c(O)nc21,Cn1c(=O)[nH+]cc2[nH]c([O-])nc21	Cn1c(=O)ncc2[nH]c([O-])nc21,Cn1c(=O)ncc2[n-]c(O)nc21	mol4867	Cn1c(=O)ncc2[nH]c(O)nc21
1.8	IUPAC digitized pKa	1	0	Cn1cc2[nH]c[nH+]c2nc1=O,Cn1cc2[nH]cnc2[nH+]c1=O	Cn1cc2[nH]cnc2nc1=O	mol4869	Cn1cc2[nH]cnc2nc1=O
8.8	IUPAC digitized pKa	0	-1	Cn1cc2[nH]cnc2nc1=O	Cn1cc2[n-]cnc2nc1=O	mol4869	Cn1cc2[nH]cnc2nc1=O
7.45	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.13	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.7	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
-0.29	IUPAC digitized pKa	2	1	Oc1nc(O)c2[nH]c[nH+]c2[nH+]1,Oc1[nH+]c(O)c2[nH]cnc2[nH+]1,Oc1nc2[nH+]c[nH]c2c(O)[nH+]1	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1,[O-]c1nc(O)[nH+]c2[nH+]c[nH]c12	mol4870	Oc1nc(O)c2[nH]cnc2n1
9.93	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.94	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.08	Datawarrior	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.56	Datawarrior	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
1.2	Datawarrior	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1,[O-]c1nc(O)[nH+]c2[nH+]c[nH]c12	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.6	Baltruschat ChEMBL	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.69999980926514	QSARToolbox	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.1199998855591	QSARToolbox	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
7.44000005722046	QSARToolbox	0	-1	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
0.91	AttenGpKa training set	1	0	Oc1nc(O)c2[nH]cnc2[nH+]1,Oc1nc(O)c2[nH]c[nH+]c2n1,Oc1nc2nc[nH]c2c(O)[nH+]1,[O-]c1nc(O)[nH+]c2[nH+]c[nH]c12	[O-]c1nc(O)nc2[nH+]c[nH]c12,[O-]c1nc(O)[nH+]c2nc[nH]c12,Oc1nc(O)c2[nH]cnc2n1,[O-]c1nc(O)c2[nH]c[nH+]c2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
11.12	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc2nc[nH]c12,Oc1nc(O)c2[n-]cnc2n1,[O-]c1nc(O)c2[nH]cnc2n1,[O-]c1nc([O-])c2[nH]c[nH+]c2n1	[O-]c1nc(O)nc2nc[n-]c12,[O-]c1nc(O)c2[n-]cnc2n1,[O-]c1nc([O-])c2[nH]cnc2n1	mol4870	Oc1nc(O)c2[nH]cnc2n1
0.5	IUPAC digitized pKa	1	0	Oc1ncc2[nH]c(O)[nH+]c2n1,Oc1nc2[nH+]c(O)ncc2[nH]1,[O-]c1nc2[nH+]c(O)[nH+]cc2[nH]1,Oc1nc2nc(O)[nH+]cc2[nH]1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	mol4871	Oc1ncc2[nH]c(O)nc2n1
7.4	IUPAC digitized pKa	0	-1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
12.3	IUPAC digitized pKa	-2	-3	[O-]c1nc2nc(O)ncc2[n-]1,[O-]c1ncc2[n-]c(O)nc2n1,[O-]c1ncc2[nH]c([O-])nc2n1	[O-]c1ncc2[n-]c([O-])nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
7.45	IUPAC digitized pKa	0	-1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
7.44999980926514	QSARToolbox	0	-1	[O-]c1ncc2[nH]c(O)[nH+]c2n1,Oc1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)[nH+]cc2[nH]1,[O-]c1nc2[nH+]c(O)ncc2[nH]1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
12.0	AttenGpKa training set	-2	-3	[O-]c1nc2nc(O)ncc2[n-]1,[O-]c1ncc2[n-]c(O)nc2n1,[O-]c1ncc2[nH]c([O-])nc2n1	[O-]c1ncc2[n-]c([O-])nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
8.34	IUPAC digitized pKa	0	-1	Cn1c([O-])nc2c(O)[nH+]cnc21,Cn1c(O)nc2c(O)ncnc21,Cn1c([O-])nc2c(O)nc[nH+]c21,Cn1c(O)nc2c([O-])nc[nH+]c21,Cn1c(O)[nH+]c2c([O-])ncnc21	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	mol4872	Cn1c(O)nc2c(O)ncnc21
11.79	IUPAC digitized pKa	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
1.5	AttenGpKa training set	1	0	Cn1c(O)nc2c(O)nc[nH+]c21,Cn1c(O)[nH+]c2c([O-])nc[nH+]c21,Cn1c([O-])nc2c(O)[nH+]c[nH+]c21,Cn1c(O)nc2c(O)[nH+]cnc21,Cn1c(O)[nH+]c2c(O)ncnc21	Cn1c([O-])nc2c(O)[nH+]cnc21,Cn1c(O)nc2c(O)ncnc21,Cn1c([O-])nc2c(O)nc[nH+]c21,Cn1c(O)nc2c([O-])nc[nH+]c21,Cn1c(O)[nH+]c2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
8.31	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
11.74	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21,Cn1c([O-])nc2c([O-])nc[nH+]c21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
0.0	IUPAC digitized pKa	2	1	Cn1c(O)[nH+]c2[nH+]c(O)ncc21,Cn1c(O)nc2[nH+]c(O)[nH+]cc21,Cn1c(O)[nH+]c2nc(O)[nH+]cc21	Cn1c(O)nc2[nH+]c(O)ncc21,Cn1c(O)[nH+]c2nc(O)ncc21,Cn1c(O)nc2nc(O)[nH+]cc21,Cn1c([O-])nc2[nH+]c(O)[nH+]cc21	mol4873	Cn1c(O)nc2nc(O)ncc21
7.7	IUPAC digitized pKa	0	-1	Cn1c(O)[nH+]c2nc([O-])ncc21,Cn1c(O)nc2nc(O)ncc21,Cn1c([O-])nc2nc(O)[nH+]cc21,Cn1c([O-])nc2[nH+]c(O)ncc21	Cn1c([O-])nc2nc(O)ncc21,Cn1c(O)nc2nc([O-])ncc21	mol4873	Cn1c(O)nc2nc(O)ncc21
12.0	IUPAC digitized pKa	-1	-2	Cn1c([O-])nc2nc(O)ncc21,Cn1c(O)nc2nc([O-])ncc21	Cn1c([O-])nc2nc([O-])ncc21	mol4873	Cn1c(O)nc2nc(O)ncc21
0.3	IUPAC digitized pKa	2	1	Cn1c(O)nc2c[nH+]c(O)[nH+]c21,Cn1c(O)[nH+]c2cnc(O)[nH+]c21,Cn1c(O)[nH+]c2c[nH+]c(O)nc21	Cn1c(O)nc2c[nH+]c(O)nc21,Cn1c([O-])nc2c[nH+]c(O)[nH+]c21,Cn1c(O)[nH+]c2cnc(O)nc21,Cn1c(O)nc2cnc(O)[nH+]c21	mol4874	Cn1c(O)nc2cnc(O)nc21
8.5	IUPAC digitized pKa	0	-1	Cn1c(O)nc2cnc(O)nc21,Cn1c([O-])nc2cnc(O)[nH+]c21,Cn1c(O)[nH+]c2cnc([O-])nc21,Cn1c([O-])nc2c[nH+]c(O)nc21	Cn1c(O)nc2cnc([O-])nc21,Cn1c([O-])nc2cnc(O)nc21	mol4874	Cn1c(O)nc2cnc(O)nc21
8.74	IUPAC digitized pKa	0	-1	Cn1c(O)nc2cnc(O)nc21,Cn1c([O-])nc2cnc(O)[nH+]c21,Cn1c(O)[nH+]c2cnc([O-])nc21,Cn1c([O-])nc2c[nH+]c(O)nc21	Cn1c(O)nc2cnc([O-])nc21,Cn1c([O-])nc2cnc(O)nc21	mol4874	Cn1c(O)nc2cnc(O)nc21
11.5	IUPAC digitized pKa	-1	-2	Cn1c(O)nc2cnc([O-])nc21,Cn1c([O-])nc2cnc(O)nc21	Cn1c([O-])nc2cnc([O-])nc21	mol4874	Cn1c(O)nc2cnc(O)nc21
8.7399998	OCHEM	0	-1	Cn1c(O)nc2cnc(O)nc21,Cn1c([O-])nc2cnc(O)[nH+]c21,Cn1c(O)[nH+]c2cnc([O-])nc21,Cn1c([O-])nc2c[nH+]c(O)nc21	Cn1c(O)nc2cnc([O-])nc21,Cn1c([O-])nc2cnc(O)nc21	mol4874	Cn1c(O)nc2cnc(O)nc21
4.0	IUPAC digitized pKa	1	0	CN(C)c1ncc2[nH]c[nH+]c2n1,CN(C)c1nc2nc[nH]c2c[nH+]1,CN(C)c1ncc2[nH]cnc2[nH+]1,C[NH+](C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[nH]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
10.24	IUPAC digitized pKa	0	-1	CN(C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[n-]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
4.02	Datawarrior	1	0	CN(C)c1ncc2[nH]c[nH+]c2n1,CN(C)c1nc2nc[nH]c2c[nH+]1,CN(C)c1ncc2[nH]cnc2[nH+]1,C[NH+](C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[nH]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
10.22	Datawarrior	0	-1	CN(C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[n-]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
4.01999998092651	QSARToolbox	1	0	CN(C)c1ncc2[nH]c[nH+]c2n1,CN(C)c1nc2nc[nH]c2c[nH+]1,CN(C)c1ncc2[nH]cnc2[nH+]1,C[NH+](C)c1ncc2[nH]cnc2n1	CN(C)c1ncc2[nH]cnc2n1	mol4875	CN(C)c1ncc2[nH]cnc2n1
3.83	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
10.5	IUPAC digitized pKa	0	-1	CN(C)c1ncnc2nc[nH]c12	CN(C)c1ncnc2nc[n-]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.87	Datawarrior	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.8699999	OCHEM	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.86999988555908	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
4.75	IUPAC digitized pKa	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.77	IUPAC digitized pKa	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.8	Datawarrior	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.73	Datawarrior	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.7299995	OCHEM	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.8000002	OCHEM	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.80000019073486	QSARToolbox	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
0.0	IUPAC digitized pKa	2	1	CN(C)C(=O)c1nc[nH+]c2[nH+]c[nH]c12,CN(C)C(=O)c1[nH+]c[nH+]c2nc[nH]c12,CN(C)C(=O)c1[nH+]cnc2[nH+]c[nH]c12	CN(C)C(=O)c1[nH+]cnc2nc[nH]c12,CN(C)C(=O)c1ncnc2[nH+]c[nH]c12,CN(C)C(=O)c1nc[nH+]c2nc[nH]c12	mol4878	CN(C)C(=O)c1ncnc2nc[nH]c12
7.9	IUPAC digitized pKa	0	-1	CN(C)C(=O)c1ncnc2nc[nH]c12	CN(C)C(=O)c1ncnc2nc[n-]c12	mol4878	CN(C)C(=O)c1ncnc2nc[nH]c12
7.9000001	OCHEM	0	-1	CN(C)C(=O)c1ncnc2nc[nH]c12	CN(C)C(=O)c1ncnc2nc[n-]c12	mol4878	CN(C)C(=O)c1ncnc2nc[nH]c12
5.01	IUPAC digitized pKa	1	0	CCNc1nc(C)nc2[nH+]c[nH]c12,CCNc1[nH+]c(C)nc2nc[nH]c12,CCNc1nc(C)[nH+]c2nc[nH]c12,CC[NH2+]c1nc(C)nc2nc[nH]c12	CCNc1nc(C)nc2nc[nH]c12	mol4879	CCNc1nc(C)nc2nc[nH]c12
2.4	IUPAC digitized pKa	1	0	O=Cc1ncnc2[nH+]c[nH]c12,O=Cc1nc[nH+]c2nc[nH]c12,O=Cc1[nH+]cnc2nc[nH]c12	O=Cc1ncnc2nc[nH]c12	mol4880	O=Cc1ncnc2nc[nH]c12
8.8	IUPAC digitized pKa	0	-1	O=Cc1ncnc2nc[nH]c12	O=Cc1ncnc2nc[n-]c12	mol4880	O=Cc1ncnc2nc[nH]c12
8.8000002	OCHEM	0	-1	O=Cc1ncnc2nc[nH]c12	O=Cc1ncnc2nc[n-]c12	mol4880	O=Cc1ncnc2nc[nH]c12
2.4000001	OCHEM	1	0	O=Cc1ncnc2[nH+]c[nH]c12,O=Cc1nc[nH+]c2nc[nH]c12,O=Cc1[nH+]cnc2nc[nH]c12	O=Cc1ncnc2nc[nH]c12	mol4880	O=Cc1ncnc2nc[nH]c12
2.8	IUPAC digitized pKa	1	0	N[NH+]=Cc1ncnc2nc[nH]c12,NN=Cc1[nH+]cnc2nc[nH]c12,[NH3+]N=Cc1ncnc2nc[nH]c12,NN=Cc1ncnc2[nH+]c[nH]c12,NN=Cc1nc[nH+]c2nc[nH]c12	NN=Cc1ncnc2nc[nH]c12	mol4881	NN=Cc1ncnc2nc[nH]c12
9.2	IUPAC digitized pKa	0	-1	NN=Cc1ncnc2nc[nH]c12	NN=Cc1ncnc2nc[n-]c12,[NH-]N=Cc1ncnc2nc[nH]c12	mol4881	NN=Cc1ncnc2nc[nH]c12
9.1999998	OCHEM	0	-1	NN=Cc1ncnc2nc[nH]c12	NN=Cc1ncnc2nc[n-]c12,[NH-]N=Cc1ncnc2nc[nH]c12	mol4881	NN=Cc1ncnc2nc[nH]c12
1.91	IUPAC digitized pKa	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.96	IUPAC digitized pKa	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.18	IUPAC digitized pKa	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.7	IUPAC digitized pKa	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
1.99	Datawarrior	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.71	Datawarrior	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.81	Datawarrior	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1	Datawarrior	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.8100004	OCHEM	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
9.46000003814697	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.69999980926514	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.89999961853027	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1000003814697	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
2.0	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.9399995803833	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.80000019073486	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
1.98000001907349	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.52000045776367	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
10.289999961853	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
1.98	AttenGpKa training set	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
8.82	AttenGpKa training set	0	-1	Oc1ncnc2nc[nH]c12,[O-]c1ncnc2[nH+]c[nH]c12,[O-]c1nc[nH+]c2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
2.56	IUPAC digitized pKa	1	0	[O-]c1nc2[nH+]c[nH+]cc2[nH]1,Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
8.26	IUPAC digitized pKa	0	-1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
2.57999992370605	QSARToolbox	1	0	[O-]c1nc2[nH+]c[nH+]cc2[nH]1,Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
8.23999977111816	QSARToolbox	0	-1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
2.58	AttenGpKa training set	1	0	[O-]c1nc2[nH+]c[nH+]cc2[nH]1,Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
8.24	AttenGpKa training set	0	-1	[O-]c1nc2nc[nH+]cc2[nH]1,Oc1nc2ncncc2[nH]1,[O-]c1nc2[nH+]cncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
12.0	AttenGpKa training set	-1	-2	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	[O-]c1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
2.0	IUPAC digitized pKa	2	1	[NH2+]=C(N[O-])c1[nH+]cnc2[nH+]c[nH]c12,[NH2+]=C(N[O-])c1nc[nH+]c2[nH+]c[nH]c12,[NH2+]=C(NO)c1ncnc2[nH+]c[nH]c12,[NH2+]=C(NO)c1[nH+]cnc2nc[nH]c12,N=C(N[O-])c1[nH+]c[nH+]c2[nH+]c[nH]c12,[NH2+]=C(NO)c1nc[nH+]c2nc[nH]c12,N=C(NO)c1[nH+]c[nH+]c2nc[nH]c12,N=C(NO)c1[nH+]cnc2[nH+]c[nH]c12,[NH2+]=C(N[O-])c1[nH+]c[nH+]c2nc[nH]c12,N=C(NO)c1nc[nH+]c2[nH+]c[nH]c12	N=C(NO)c1nc[nH+]c2nc[nH]c12,N=C(N[O-])c1nc[nH+]c2[nH+]c[nH]c12,[NH2+]=C(N[O-])c1ncnc2[nH+]c[nH]c12,N=C(NO)c1[nH+]cnc2nc[nH]c12,N=C(N[O-])c1[nH+]cnc2[nH+]c[nH]c12,[NH2+]=C(N[O-])c1[nH+]cnc2nc[nH]c12,[NH2+]=C(N[O-])c1nc[nH+]c2nc[nH]c12,N=C(NO)c1ncnc2[nH+]c[nH]c12,N=C(N[O-])c1[nH+]c[nH+]c2nc[nH]c12,[NH2+]=C(NO)c1ncnc2nc[nH]c12	mol4884	N=C(NO)c1ncnc2nc[nH]c12
9.4	IUPAC digitized pKa	0	-1	N=C(N[O-])c1[nH+]cnc2nc[nH]c12,[NH2+]=C(N[O-])c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[nH]c12,N=C(N[O-])c1nc[nH+]c2nc[nH]c12,N=C(N[O-])c1ncnc2[nH+]c[nH]c12	N=C(N[O-])c1ncnc2nc[nH]c12,[N-]=C(NO)c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[n-]c12	mol4884	N=C(NO)c1ncnc2nc[nH]c12
9.3999996	OCHEM	0	-1	N=C(N[O-])c1[nH+]cnc2nc[nH]c12,[NH2+]=C(N[O-])c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[nH]c12,N=C(N[O-])c1nc[nH+]c2nc[nH]c12,N=C(N[O-])c1ncnc2[nH+]c[nH]c12	N=C(N[O-])c1ncnc2nc[nH]c12,[N-]=C(NO)c1ncnc2nc[nH]c12,N=C(NO)c1ncnc2nc[n-]c12	mol4884	N=C(NO)c1ncnc2nc[nH]c12
9.22	IUPAC digitized pKa	0	-1	Cn1c[nH+]c2cnc([O-])nc21,Cn1cnc2cnc(O)nc21	Cn1cnc2cnc([O-])nc21	mol4886	Cn1cnc2cnc(O)nc21
9.19	Datawarrior	0	-1	Cn1c[nH+]c2cnc([O-])nc21,Cn1cnc2cnc(O)nc21	Cn1cnc2cnc([O-])nc21	mol4886	Cn1cnc2cnc(O)nc21
9.1899996	OCHEM	0	-1	Cn1c[nH+]c2cnc([O-])nc21,Cn1cnc2cnc(O)nc21	Cn1cnc2cnc([O-])nc21	mol4886	Cn1cnc2cnc(O)nc21
1.83	IUPAC digitized pKa	2	1	Cn1cnc2c(O)[nH+]c[nH+]c21,Cn1c[nH+]c2c(O)nc[nH+]c21,Cn1c[nH+]c2c(O)[nH+]cnc21	Cn1c[nH+]c2c([O-])nc[nH+]c21,Cn1c[nH+]c2c(O)ncnc21,Cn1cnc2c(O)[nH+]cnc21,Cn1cnc2c(O)nc[nH+]c21	mol4887	Cn1cnc2c(O)ncnc21
9.35	IUPAC digitized pKa	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
10.3	IUPAC digitized pKa	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
9.11	Datawarrior	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
1.86	Datawarrior	2	1	Cn1cnc2c(O)[nH+]c[nH+]c21,Cn1c[nH+]c2c(O)nc[nH+]c21,Cn1c[nH+]c2c(O)[nH+]cnc21	Cn1c[nH+]c2c([O-])nc[nH+]c21,Cn1c[nH+]c2c(O)ncnc21,Cn1cnc2c(O)[nH+]cnc21,Cn1cnc2c(O)nc[nH+]c21	mol4887	Cn1cnc2c(O)ncnc21
9.1099997	OCHEM	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
8.89999961853027	QSARToolbox	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
8.9	AttenGpKa training set	0	-1	Cn1cnc2c(O)ncnc21,Cn1c[nH+]c2c([O-])ncnc21,Cn1cnc2c([O-])nc[nH+]c21	Cn1cnc2c([O-])ncnc21	mol4887	Cn1cnc2c(O)ncnc21
2.66	IUPAC digitized pKa	1	0	Cn1c([O-])nc2[nH+]c[nH+]cc21,Cn1c(O)[nH+]c2ncncc21,Cn1c(O)nc2nc[nH+]cc21,Cn1c(O)nc2[nH+]cncc21	Cn1c(O)nc2ncncc21,Cn1c([O-])nc2[nH+]cncc21,Cn1c([O-])nc2nc[nH+]cc21	mol4888	Cn1c(O)nc2ncncc21
8.23	IUPAC digitized pKa	0	-1	Cn1c(O)nc2ncncc21,Cn1c([O-])nc2[nH+]cncc21,Cn1c([O-])nc2nc[nH+]cc21	Cn1c([O-])nc2ncncc21	mol4888	Cn1c(O)nc2ncncc21
2.58	IUPAC digitized pKa	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
8.83	IUPAC digitized pKa	0	-1	OCc1nc2ncncc2[nH]1	OCc1nc2ncncc2[n-]1	mol4889	OCc1nc2ncncc2[nH]1
2.62	Datawarrior	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
8.79	Datawarrior	0	-1	OCc1nc2ncncc2[nH]1	OCc1nc2ncncc2[n-]1	mol4889	OCc1nc2ncncc2[nH]1
2.6199999	OCHEM	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
2.61999988555908	QSARToolbox	1	0	OCc1nc2nc[nH+]cc2[nH]1,OCc1[nH]c2cncnc2[nH+]1,OCc1nc2[nH+]cncc2[nH]1	OCc1nc2ncncc2[nH]1	mol4889	OCc1nc2ncncc2[nH]1
1.1	IUPAC digitized pKa	1	0	Oc1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2[nH+]c[nH]c12,Oc1[nH+]c(C(F)(F)F)nc2nc[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2[nH+]c[nH]c12	[O-]c1nc(C(F)(F)F)nc2[nH+]c[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2nc[nH]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
5.1	IUPAC digitized pKa	0	-1	[O-]c1nc(C(F)(F)F)nc2[nH+]c[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2nc[nH]c12	Oc1nc(C(F)(F)F)nc2nc[n-]c12,[O-]c1nc(C(F)(F)F)nc2nc[nH]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
11.2	IUPAC digitized pKa	-1	-2	Oc1nc(C(F)(F)F)nc2nc[n-]c12,[O-]c1nc(C(F)(F)F)nc2nc[nH]c12	[O-]c1nc(C(F)(F)F)nc2nc[n-]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
5.0999999	OCHEM	0	-1	[O-]c1nc(C(F)(F)F)nc2[nH+]c[nH]c12,[O-]c1nc(C(F)(F)F)[nH+]c2nc[nH]c12,Oc1nc(C(F)(F)F)nc2nc[nH]c12	Oc1nc(C(F)(F)F)nc2nc[n-]c12,[O-]c1nc(C(F)(F)F)nc2nc[nH]c12	mol4891	Oc1nc(C(F)(F)F)nc2nc[nH]c12
7.5	IUPAC digitized pKa	0	-1	Cn1c([S-])nc2c[nH+]cnc21,Cn1c([S-])nc2cnc[nH+]c21,Cn1c(S)nc2cncnc21	Cn1c([S-])nc2cncnc21	mol4892	Cn1c(S)nc2cncnc21
7.48	Datawarrior	0	-1	Cn1c([S-])nc2c[nH+]cnc21,Cn1c([S-])nc2cnc[nH+]c21,Cn1c(S)nc2cncnc21	Cn1c([S-])nc2cncnc21	mol4892	Cn1c(S)nc2cncnc21
2.43	IUPAC digitized pKa	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
9.2	IUPAC digitized pKa	0	-1	COc1ncc2[nH]cnc2n1	COc1ncc2[n-]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
2.44	Datawarrior	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
9.1999998	OCHEM	0	-1	COc1ncc2[nH]cnc2n1	COc1ncc2[n-]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
2.4400001	OCHEM	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
2.44000005722046	QSARToolbox	1	0	COc1nc2nc[nH]c2c[nH+]1,COc1ncc2[nH]cnc2[nH+]1,COc1ncc2[nH]c[nH+]c2n1	COc1ncc2[nH]cnc2n1	mol4893	COc1ncc2[nH]cnc2n1
2.17	IUPAC digitized pKa	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
9.18	IUPAC digitized pKa	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
9.16	Datawarrior	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
2.21	Datawarrior	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
9.1599998	OCHEM	0	-1	COc1ncnc2nc[nH]c12	COc1ncnc2nc[n-]c12	mol4894	COc1ncnc2nc[nH]c12
2.21000003814697	QSARToolbox	1	0	COc1nc[nH+]c2nc[nH]c12,COc1ncnc2[nH+]c[nH]c12,COc1[nH+]cnc2nc[nH]c12	COc1ncnc2nc[nH]c12	mol4894	COc1ncnc2nc[nH]c12
3.11	IUPAC digitized pKa	1	0	COc1nc2nc[nH+]cc2[nH]1,COc1[nH]c2cncnc2[nH+]1,COc1nc2[nH+]cncc2[nH]1	COc1nc2ncncc2[nH]1	mol4895	COc1nc2ncncc2[nH]1
7.76	IUPAC digitized pKa	0	-1	COc1nc2ncncc2[nH]1	COc1nc2ncncc2[n-]1	mol4895	COc1nc2ncncc2[nH]1
3.14	Datawarrior	1	0	COc1nc2nc[nH+]cc2[nH]1,COc1[nH]c2cncnc2[nH+]1,COc1nc2[nH+]cncc2[nH]1	COc1nc2ncncc2[nH]1	mol4895	COc1nc2ncncc2[nH]1
7.73	Datawarrior	0	-1	COc1nc2ncncc2[nH]1	COc1nc2ncncc2[n-]1	mol4895	COc1nc2ncncc2[nH]1
3.1400001	OCHEM	1	0	COc1nc2nc[nH+]cc2[nH]1,COc1[nH]c2cncnc2[nH+]1,COc1nc2[nH+]cncc2[nH]1	COc1nc2ncncc2[nH]1	mol4895	COc1nc2ncncc2[nH]1
2.5	IUPAC digitized pKa	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
9.05	IUPAC digitized pKa	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
9.21	Datawarrior	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
2.6	Datawarrior	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
2.5999999	OCHEM	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
2.59999990463257	QSARToolbox	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
3.90000009536743	QSARToolbox	1	0	Cc1ncnc2[nH+]c[nH]c12,Cc1nc[nH+]c2nc[nH]c12,Cc1[nH+]cnc2nc[nH]c12	Cc1ncnc2nc[nH]c12	mol4896	Cc1ncnc2nc[nH]c12
9.02000045776367	QSARToolbox	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
9.02	AttenGpKa training set	0	-1	Cc1ncnc2nc[nH]c12	Cc1ncnc2nc[n-]c12	mol4896	Cc1ncnc2nc[nH]c12
2.25	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ncncc21,Cn1cnc2nc[nH+]cc21,Cn1cnc2[nH+]cncc21	Cn1cnc2ncncc21	mol4897	Cn1cnc2ncncc21
2.29	Datawarrior	1	0	Cn1c[nH+]c2ncncc21,Cn1cnc2nc[nH+]cc21,Cn1cnc2[nH+]cncc21	Cn1cnc2ncncc21	mol4897	Cn1cnc2ncncc21
2.76	IUPAC digitized pKa	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
9.4	IUPAC digitized pKa	0	-1	Cc1nc2ncncc2[nH]1	Cc1nc2ncncc2[n-]1	mol4898	Cc1nc2ncncc2[nH]1
2.85	Datawarrior	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
9.37	Datawarrior	0	-1	Cc1nc2ncncc2[nH]1	Cc1nc2ncncc2[n-]1	mol4898	Cc1nc2ncncc2[nH]1
9.3699999	OCHEM	0	-1	Cc1nc2ncncc2[nH]1	Cc1nc2ncncc2[n-]1	mol4898	Cc1nc2ncncc2[nH]1
2.8499999	OCHEM	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
2.84999990463257	QSARToolbox	1	0	Cc1[nH]c2cncnc2[nH+]1,Cc1nc2[nH+]cncc2[nH]1,Cc1nc2nc[nH+]cc2[nH]1	Cc1nc2ncncc2[nH]1	mol4898	Cc1nc2ncncc2[nH]1
2.27	IUPAC digitized pKa	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.44	IUPAC digitized pKa	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.42	Datawarrior	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.4200001	OCHEM	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.48000001907349	QSARToolbox	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.35999989509583	QSARToolbox	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
2.36	AttenGpKa training set	1	0	Cn1cnc2c[nH+]cnc21,Cn1cnc2cnc[nH+]c21,Cn1c[nH+]c2cncnc21	Cn1cnc2cncnc21	mol4899	Cn1cnc2cncnc21
4.75	IUPAC digitized pKa	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
9.59	IUPAC digitized pKa	0	-1	CNc1nc2ncncc2[nH]1	CNc1nc2ncncc2[n-]1	mol4900	CNc1nc2ncncc2[nH]1
4.78	Datawarrior	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
9.56	Datawarrior	0	-1	CNc1nc2ncncc2[nH]1	CNc1nc2ncncc2[n-]1	mol4900	CNc1nc2ncncc2[nH]1
9.5600004	OCHEM	0	-1	CNc1nc2ncncc2[nH]1	CNc1nc2ncncc2[n-]1	mol4900	CNc1nc2ncncc2[nH]1
4.7800002	OCHEM	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
4.78000020980835	QSARToolbox	1	0	C[NH2+]c1nc2ncncc2[nH]1,CNc1nc2[nH+]cncc2[nH]1,CNc1nc2nc[nH+]cc2[nH]1,CNc1[nH]c2cncnc2[nH+]1	CNc1nc2ncncc2[nH]1	mol4900	CNc1nc2ncncc2[nH]1
1.0	IUPAC digitized pKa	1	0	CNC(=O)c1nc[nH+]c2nc[nH]c12,CNC(=O)c1ncnc2[nH+]c[nH]c12,CNC(=O)c1[nH+]cnc2nc[nH]c12	CNC(=O)c1ncnc2nc[nH]c12	mol4901	CNC(=O)c1ncnc2nc[nH]c12
8.9	IUPAC digitized pKa	0	-1	CNC(=O)c1ncnc2nc[nH]c12	CNC(=O)c1ncnc2nc[n-]c12	mol4901	CNC(=O)c1ncnc2nc[nH]c12
8.8999996	OCHEM	0	-1	CNC(=O)c1ncnc2nc[nH]c12	CNC(=O)c1ncnc2nc[n-]c12	mol4901	CNC(=O)c1ncnc2nc[nH]c12
5.04	IUPAC digitized pKa	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.08	Datawarrior	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.0799999	OCHEM	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.07999992370606	QSARToolbox	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
2.95	IUPAC digitized pKa	1	0	CSc1nc2cnc[nH+]c2n1C,CSc1nc2c[nH+]cnc2n1C,CSc1[nH+]c2cncnc2n1C	CSc1nc2cncnc2n1C	mol4903	CSc1nc2cncnc2n1C
2.98	Datawarrior	1	0	CSc1nc2cnc[nH+]c2n1C,CSc1nc2c[nH+]cnc2n1C,CSc1[nH+]c2cncnc2n1C	CSc1nc2cncnc2n1C	mol4903	CSc1nc2cncnc2n1C
1.89	IUPAC digitized pKa	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.93	IUPAC digitized pKa	0	-1	CSc1ncc2[nH]cnc2n1	CSc1ncc2[n-]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
1.91	Datawarrior	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.91	Datawarrior	0	-1	CSc1ncc2[nH]cnc2n1	CSc1ncc2[n-]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
8.9099998	OCHEM	0	-1	CSc1ncc2[nH]cnc2n1	CSc1ncc2[n-]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
1.9099999666214	QSARToolbox	1	0	CSc1ncc2[nH]cnc2[nH+]1,CSc1nc2nc[nH]c2c[nH+]1,CSc1ncc2[nH]c[nH+]c2n1	CSc1ncc2[nH]cnc2n1	mol4904	CSc1ncc2[nH]cnc2n1
0.0	IUPAC digitized pKa	2	1	CSc1[nH+]c[nH+]c2nc[nH]c12,CSc1[nH+]cnc2[nH+]c[nH]c12,CSc1nc[nH+]c2[nH+]c[nH]c12	CSc1nc[nH+]c2nc[nH]c12,CSc1ncnc2[nH+]c[nH]c12,CSc1[nH+]cnc2nc[nH]c12	mol4905	CSc1ncnc2nc[nH]c12
8.76	IUPAC digitized pKa	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.74	Datawarrior	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.7399998	OCHEM	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
8.73999977111816	QSARToolbox	0	-1	CSc1ncnc2nc[nH]c12	CSc1ncnc2nc[n-]c12	mol4905	CSc1ncnc2nc[nH]c12
2.92	IUPAC digitized pKa	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
7.7	IUPAC digitized pKa	0	-1	CSc1nc2ncncc2[nH]1	CSc1nc2ncncc2[n-]1	mol4906	CSc1nc2ncncc2[nH]1
2.95	Datawarrior	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
7.67	Datawarrior	0	-1	CSc1nc2ncncc2[nH]1	CSc1nc2ncncc2[n-]1	mol4906	CSc1nc2ncncc2[nH]1
7.6700001	OCHEM	0	-1	CSc1nc2ncncc2[nH]1	CSc1nc2ncncc2[n-]1	mol4906	CSc1nc2ncncc2[nH]1
2.95000004768372	QSARToolbox	1	0	CSc1nc2[nH+]cncc2[nH]1,CSc1[nH]c2cncnc2[nH+]1,CSc1nc2nc[nH+]cc2[nH]1	CSc1nc2ncncc2[nH]1	mol4906	CSc1nc2ncncc2[nH]1
2.66	IUPAC digitized pKa	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.1	IUPAC digitized pKa	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.68	Datawarrior	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.09	Datawarrior	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
8.0900002	OCHEM	0	-1	c1ccc(-c2nc3ncncc3[nH]2)cc1	c1ccc(-c2nc3ncncc3[n-]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.6800001	OCHEM	1	0	c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1,c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1,c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1	c1ccc(-c2nc3ncncc3[nH]2)cc1	mol4908	c1ccc(-c2nc3ncncc3[nH]2)cc1
2.1	IUPAC digitized pKa	3	2	NC(=O)N[NH+]=C[C@H]1N=CN=C2[NH+]=C[NH+]=C21,NC(=O)N[NH+]=C[C@H]1N=C[NH+]=C2[NH+]=CN=C21,NC(=O)N[NH+]=C[C@H]1N=C[NH+]=C2N=C[NH+]=C21,NC(=O)NN=C[C@H]1[NH+]=C[NH+]=C2[NH+]=CN=C21,NC(=O)N[NH+]=C[C@H]1[NH+]=C[NH+]=C2N=CN=C21,NC(=O)NN=C[C@H]1N=C[NH+]=C2[NH+]=C[NH+]=C21,NC(=O)NN=C[C@H]1[NH+]=C[NH+]=C2N=C[NH+]=C21,NC(=O)N[NH+]=C[C@H]1[NH+]=CN=C2[NH+]=CN=C21,NC(=O)N[NH+]=C[C@H]1[NH+]=CN=C2N=C[NH+]=C21,NC(=O)NN=C[C@H]1[NH+]=CN=C2[NH+]=C[NH+]=C21	NC(=O)NN=C[C@H]1N=C[NH+]=C2N=C[NH+]=C21,NC(=O)N[NH+]=C[C@H]1N=CN=C2N=C[NH+]=C21,NC(=O)NN=C[C@H]1[NH+]=CN=C2[NH+]=CN=C21,NC(=O)NN=C[C@H]1N=C[NH+]=C2[NH+]=CN=C21,NC(=O)N[NH+]=C[C@H]1N=CN=C2[NH+]=CN=C21,NC(=O)NN=C[C@H]1[NH+]=CN=C2N=C[NH+]=C21,NC(=O)NN=C[C@H]1N=CN=C2[NH+]=C[NH+]=C21,NC(=O)N[NH+]=C[C@H]1[NH+]=CN=C2N=CN=C21,NC(=O)N[NH+]=C[C@H]1N=C[NH+]=C2N=CN=C21,NC(=O)NN=C[C@H]1[NH+]=C[NH+]=C2N=CN=C21	mol4909	NC(=O)NN=CC1N=CN=C2N=CN=C21
9.1	IUPAC digitized pKa	0	-1	NC(=O)NN=C[C@H]1N=CN=C2N=CN=C21	NC(=O)[N-]N=C[C@H]1N=CN=C2N=CN=C21	mol4909	NC(=O)NN=CC1N=CN=C2N=CN=C21
2.31	IUPAC digitized pKa	2	1	Nc1nc(N)c2[nH]c(N)[nH+]c2[nH+]1,Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1[nH]c2c(N)nc([NH3+])nc2[nH+]1,Nc1nc2nc([NH3+])[nH+]c(N)c2[nH]1,Nc1nc2[nH+]c([NH3+])nc(N)c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc2nc(N)[nH+]c([NH3+])c2[nH]1,Nc1nc2[nH+]c(N)[nH+]c(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])[nH+]c2n1,Nc1nc2[nH+]c(N)[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc(N)c2[nH]c([NH3+])nc2[nH+]1,Nc1nc([NH3+])c2[nH]c(N)[nH+]c2n1,Nc1nc2[nH+]c(N)nc([NH3+])c2[nH]1,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.17	IUPAC digitized pKa	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
10.85	IUPAC digitized pKa	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
10.79	Datawarrior	0	-1	Nc1nc(N)c2[nH]c(N)nc2n1	Nc1nc(N)c2[n-]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23	Datawarrior	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
2.41	Datawarrior	2	1	Nc1nc(N)c2[nH]c(N)[nH+]c2[nH+]1,Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1[nH]c2c(N)nc([NH3+])nc2[nH+]1,Nc1nc2nc([NH3+])[nH+]c(N)c2[nH]1,Nc1nc2[nH+]c([NH3+])nc(N)c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc2nc(N)[nH+]c([NH3+])c2[nH]1,Nc1nc2[nH+]c(N)[nH+]c(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])[nH+]c2n1,Nc1nc2[nH+]c(N)[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc(N)c2[nH]c([NH3+])nc2[nH+]1,Nc1nc([NH3+])c2[nH]c(N)[nH+]c2n1,Nc1nc2[nH+]c(N)nc([NH3+])c2[nH]1,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
2.41000008583069	QSARToolbox	2	1	Nc1nc(N)c2[nH]c(N)[nH+]c2[nH+]1,Nc1nc2nc([NH3+])nc([NH3+])c2[nH]1,Nc1[nH]c2c(N)nc([NH3+])nc2[nH+]1,Nc1nc2nc([NH3+])[nH+]c(N)c2[nH]1,Nc1nc2[nH+]c([NH3+])nc(N)c2[nH]1,Nc1nc2nc([NH3+])[nH]c2c(N)[nH+]1,Nc1nc2nc(N)[nH+]c([NH3+])c2[nH]1,Nc1nc2[nH+]c(N)[nH+]c(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])[nH+]c2n1,Nc1nc2[nH+]c(N)[nH]c2c(N)[nH+]1,Nc1nc([NH3+])nc2nc([NH3+])[nH]c12,Nc1nc(N)c2[nH]c([NH3+])nc2[nH+]1,Nc1nc([NH3+])c2[nH]c(N)[nH+]c2n1,Nc1nc2[nH+]c(N)nc([NH3+])c2[nH]1,Nc1nc([NH3+])c2[nH]c([NH3+])nc2n1	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
6.23000001907349	QSARToolbox	1	0	Nc1nc2[nH+]c(N)nc(N)c2[nH]1,Nc1nc(N)c2[nH]c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2[nH]1,Nc1nc(N)c2[nH]c([NH3+])nc2n1,Nc1nc([NH3+])c2[nH]c(N)nc2n1,Nc1nc2nc(N)[nH+]c(N)c2[nH]1	Nc1nc(N)c2[nH]c(N)nc2n1	mol4910	Nc1nc(N)c2[nH]c(N)nc2n1
7.35	IUPAC digitized pKa	0	-1	FC(F)(F)c1ncnc2nc[nH]c12	FC(F)(F)c1ncnc2nc[n-]c12	mol4911	FC(F)(F)c1ncnc2nc[nH]c12
7.3499999	OCHEM	0	-1	FC(F)(F)c1ncnc2nc[nH]c12	FC(F)(F)c1ncnc2nc[n-]c12	mol4911	FC(F)(F)c1ncnc2nc[nH]c12
1.0	IUPAC digitized pKa	1	0	FC(F)(F)c1[nH]c2cncnc2[nH+]1,FC(F)(F)c1nc2[nH+]cncc2[nH]1,FC(F)(F)c1nc2nc[nH+]cc2[nH]1	FC(F)(F)c1nc2ncncc2[nH]1	mol4912	FC(F)(F)c1nc2ncncc2[nH]1
5.12	IUPAC digitized pKa	0	-1	FC(F)(F)c1nc2ncncc2[nH]1	FC(F)(F)c1nc2ncncc2[n-]1	mol4912	FC(F)(F)c1nc2ncncc2[nH]1
5.1199999	OCHEM	0	-1	FC(F)(F)c1nc2ncncc2[nH]1	FC(F)(F)c1nc2ncncc2[n-]1	mol4912	FC(F)(F)c1nc2ncncc2[nH]1
2.35	IUPAC digitized pKa	1	0	NC(=O)Nc1nc[nH+]c2nc[nH]c12,NC(=O)Nc1ncnc2[nH+]c[nH]c12,NC(=O)Nc1[nH+]cnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[nH]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
9.95	IUPAC digitized pKa	0	-1	NC(=O)Nc1ncnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[n-]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
9.9499998	OCHEM	0	-1	NC(=O)Nc1ncnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[n-]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
2.3499999	OCHEM	1	0	NC(=O)Nc1nc[nH+]c2nc[nH]c12,NC(=O)Nc1ncnc2[nH+]c[nH]c12,NC(=O)Nc1[nH+]cnc2nc[nH]c12	NC(=O)Nc1ncnc2nc[nH]c12	mol4913	NC(=O)Nc1ncnc2nc[nH]c12
4.96	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2cn[nH]c12,Nc1ncnc2c[nH+][nH]c12,Nc1nc[nH+]c2cn[nH]c12,Nc1[nH+]cnc2cn[nH]c12	Nc1ncnc2cn[nH]c12	mol4915	Nc1ncnc2cn[nH]c12
10.19	IUPAC digitized pKa	0	-1	Nc1ncnc2cn[nH]c12	Nc1ncnc2cn[n-]c12	mol4915	Nc1ncnc2cn[nH]c12
5.0	Datawarrior	1	0	[NH3+]c1ncnc2cn[nH]c12,Nc1ncnc2c[nH+][nH]c12,Nc1nc[nH+]c2cn[nH]c12,Nc1[nH+]cnc2cn[nH]c12	Nc1ncnc2cn[nH]c12	mol4915	Nc1ncnc2cn[nH]c12
10.15	Datawarrior	0	-1	Nc1ncnc2cn[nH]c12	Nc1ncnc2cn[n-]c12	mol4915	Nc1ncnc2cn[nH]c12
4.98	IUPAC digitized pKa	1	0	Cc1n[nH]c2c(N)nc[nH+]c12,Cc1[nH+][nH]c2c(N)ncnc12,Cc1n[nH]c2c([NH3+])ncnc12,Cc1n[nH]c2c(N)[nH+]cnc12	Cc1n[nH]c2c(N)ncnc12	mol4916	Cc1n[nH]c2c(N)ncnc12
5.02	Datawarrior	1	0	Cc1n[nH]c2c(N)nc[nH+]c12,Cc1[nH+][nH]c2c(N)ncnc12,Cc1n[nH]c2c([NH3+])ncnc12,Cc1n[nH]c2c(N)[nH+]cnc12	Cc1n[nH]c2c(N)ncnc12	mol4916	Cc1n[nH]c2c(N)ncnc12
5.01999998092651	QSARToolbox	1	0	Cc1n[nH]c2c(N)nc[nH+]c12,Cc1[nH+][nH]c2c(N)ncnc12,Cc1n[nH]c2c([NH3+])ncnc12,Cc1n[nH]c2c(N)[nH+]cnc12	Cc1n[nH]c2c(N)ncnc12	mol4916	Cc1n[nH]c2c(N)ncnc12
4.57	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.61	Datawarrior	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.6100001	OCHEM	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.6100001335144	QSARToolbox	1	0	Cc1[nH+][nH]c2c(Nc3ccccc3)ncnc12,Cc1n[nH]c2c([NH2+]c3ccccc3)ncnc12,Cc1n[nH]c2c(Nc3ccccc3)nc[nH+]c12,Cc1n[nH]c2c(Nc3ccccc3)[nH+]cnc12	Cc1n[nH]c2c(Nc3ccccc3)ncnc12	mol4917	Cc1n[nH]c2c(Nc3ccccc3)ncnc12
4.91	IUPAC digitized pKa	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.95	Datawarrior	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.9499998	OCHEM	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.94999980926514	QSARToolbox	1	0	Cc1n[nH]c2c([NH2+]Cc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)[nH+]cnc12,Cc1[nH+][nH]c2c(NCc3ccccc3)ncnc12,Cc1n[nH]c2c(NCc3ccccc3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccccc3)ncnc12	mol4918	Cc1n[nH]c2c(NCc3ccccc3)ncnc12
4.8	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.84	Datawarrior	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.8400002	OCHEM	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
4.84000015258789	QSARToolbox	1	0	Cc1[nH+][nH]c2c(NCc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)[nH+]cnc12,Cc1n[nH]c2c([NH2+]Cc3ccco3)ncnc12,Cc1n[nH]c2c(NCc3ccco3)nc[nH+]c12	Cc1n[nH]c2c(NCc3ccco3)ncnc12	mol4919	Cc1n[nH]c2c(NCc3ccco3)ncnc12
2.8	IUPAC digitized pKa	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
9.58	IUPAC digitized pKa	0	-1	c1ncc2cn[nH]c2n1	c1ncc2cn[n-]c2n1	mol4920	c1ncc2cn[nH]c2n1
9.54	Datawarrior	0	-1	c1ncc2cn[nH]c2n1	c1ncc2cn[n-]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.84	Datawarrior	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.8399999	OCHEM	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
2.83999991416931	QSARToolbox	1	0	c1ncc2c[nH+][nH]c2n1,c1nc2[nH]ncc2c[nH+]1,c1ncc2cn[nH]c2[nH+]1	c1ncc2cn[nH]c2n1	mol4920	c1ncc2cn[nH]c2n1
4.55	IUPAC digitized pKa	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
10.88	IUPAC digitized pKa	0	-1	Nc1ncnc2[nH]ncc12	Nc1ncnc2[n-]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.59	Datawarrior	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
10.84	Datawarrior	0	-1	Nc1ncnc2[nH]ncc12	Nc1ncnc2[n-]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.5900002	OCHEM	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
4.59000015258789	QSARToolbox	1	0	Nc1nc[nH+]c2[nH]ncc12,Nc1ncnc2[nH][nH+]cc12,Nc1[nH+]cnc2[nH]ncc12,[NH3+]c1ncnc2[nH]ncc12	Nc1ncnc2[nH]ncc12	mol4921	Nc1ncnc2[nH]ncc12
2.65	IUPAC digitized pKa	1	0	Cn1ncc2c(N)[nH+]c(Cl)nc21,Cn1[nH+]cc2c(N)nc(Cl)nc21,Cn1ncc2c([NH3+])nc(Cl)nc21,Cn1ncc2c(N)nc(Cl)[nH+]c21	Cn1ncc2c(N)nc(Cl)nc21	mol4922	Cn1ncc2c(N)nc(Cl)nc21
2.69	Datawarrior	1	0	Cn1ncc2c(N)[nH+]c(Cl)nc21,Cn1[nH+]cc2c(N)nc(Cl)nc21,Cn1ncc2c([NH3+])nc(Cl)nc21,Cn1ncc2c(N)nc(Cl)[nH+]c21	Cn1ncc2c(N)nc(Cl)nc21	mol4922	Cn1ncc2c(N)nc(Cl)nc21
2.6900001	OCHEM	1	0	Cn1ncc2c(N)[nH+]c(Cl)nc21,Cn1[nH+]cc2c(N)nc(Cl)nc21,Cn1ncc2c([NH3+])nc(Cl)nc21,Cn1ncc2c(N)nc(Cl)[nH+]c21	Cn1ncc2c(N)nc(Cl)nc21	mol4922	Cn1ncc2c(N)nc(Cl)nc21
2.69000005722046	QSARToolbox	1	0	Cn1ncc2c(N)[nH+]c(Cl)nc21,Cn1[nH+]cc2c(N)nc(Cl)nc21,Cn1ncc2c([NH3+])nc(Cl)nc21,Cn1ncc2c(N)nc(Cl)[nH+]c21	Cn1ncc2c(N)nc(Cl)nc21	mol4922	Cn1ncc2c(N)nc(Cl)nc21
4.96	IUPAC digitized pKa	1	0	Cc1nc2c(cnn2C)c(N)[nH+]1,Cc1nc(N)c2c[nH+]n(C)c2n1,Cc1nc(N)c2cnn(C)c2[nH+]1,Cc1nc([NH3+])c2cnn(C)c2n1	Cc1nc(N)c2cnn(C)c2n1	mol4923	Cc1nc(N)c2cnn(C)c2n1
5.0	Datawarrior	1	0	Cc1nc2c(cnn2C)c(N)[nH+]1,Cc1nc(N)c2c[nH+]n(C)c2n1,Cc1nc(N)c2cnn(C)c2[nH+]1,Cc1nc([NH3+])c2cnn(C)c2n1	Cc1nc(N)c2cnn(C)c2n1	mol4923	Cc1nc(N)c2cnn(C)c2n1
3.62	IUPAC digitized pKa	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.66	Datawarrior	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.6600001	OCHEM	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
3.66000008583069	QSARToolbox	1	0	COc1nc([NH3+])c2cnn(C)c2n1,COc1nc2c(cnn2C)c(N)[nH+]1,COc1nc(N)c2c[nH+]n(C)c2n1,COc1nc(N)c2cnn(C)c2[nH+]1	COc1nc(N)c2cnn(C)c2n1	mol4924	COc1nc(N)c2cnn(C)c2n1
4.28	IUPAC digitized pKa	1	0	Cn1[nH+]cc2c(N)ncnc21,Cn1ncc2c([NH3+])ncnc21,Cn1ncc2c(N)[nH+]cnc21,Cn1ncc2c(N)nc[nH+]c21	Cn1ncc2c(N)ncnc21	mol4925	Cn1ncc2c(N)ncnc21
4.32	Datawarrior	1	0	Cn1[nH+]cc2c(N)ncnc21,Cn1ncc2c([NH3+])ncnc21,Cn1ncc2c(N)[nH+]cnc21,Cn1ncc2c(N)nc[nH+]c21	Cn1ncc2c(N)ncnc21	mol4925	Cn1ncc2c(N)ncnc21
4.3200002	OCHEM	1	0	Cn1[nH+]cc2c(N)ncnc21,Cn1ncc2c([NH3+])ncnc21,Cn1ncc2c(N)[nH+]cnc21,Cn1ncc2c(N)nc[nH+]c21	Cn1ncc2c(N)ncnc21	mol4925	Cn1ncc2c(N)ncnc21
4.32000017166138	QSARToolbox	1	0	Cn1[nH+]cc2c(N)ncnc21,Cn1ncc2c([NH3+])ncnc21,Cn1ncc2c(N)[nH+]cnc21,Cn1ncc2c(N)nc[nH+]c21	Cn1ncc2c(N)ncnc21	mol4925	Cn1ncc2c(N)ncnc21
5.37	IUPAC digitized pKa	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
11.34	IUPAC digitized pKa	0	-1	Cc1nc(N)c2cn[nH]c2n1	Cc1nc(N)c2cn[n-]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.41	Datawarrior	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
11.3	Datawarrior	0	-1	Cc1nc(N)c2cn[nH]c2n1	Cc1nc(N)c2cn[n-]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.4099998	OCHEM	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
5.40999984741211	QSARToolbox	1	0	Cc1nc2[nH]ncc2c(N)[nH+]1,Cc1nc(N)c2c[nH+][nH]c2n1,Cc1nc([NH3+])c2cn[nH]c2n1,Cc1nc(N)c2cn[nH]c2[nH+]1	Cc1nc(N)c2cn[nH]c2n1	mol4926	Cc1nc(N)c2cn[nH]c2n1
4.57	IUPAC digitized pKa	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
11.15	IUPAC digitized pKa	0	-1	Cc1n[nH]c2ncnc(N)c12	Cc1n[n-]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.61	Datawarrior	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
11.11	Datawarrior	0	-1	Cc1n[nH]c2ncnc(N)c12	Cc1n[n-]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.6100001	OCHEM	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.6100001335144	QSARToolbox	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.48	IUPAC digitized pKa	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
4.52	Datawarrior	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
4.51999998092651	QSARToolbox	1	0	Cc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Cc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Cc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1,Cc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1	Cc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4928	Cc1nc(N)c2cnn(-c3ccccc3)c2n1
3.85	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
3.89	Datawarrior	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
3.8900001	OCHEM	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
3.89000010490417	QSARToolbox	1	0	Nc1[nH+]cnc2c1cnn2-c1ccccc1,Nc1nc[nH+]c2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	mol4929	Nc1ncnc2c1cnn2-c1ccccc1
3.88	IUPAC digitized pKa	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.92	Datawarrior	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.9200001	OCHEM	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.92000007629395	QSARToolbox	1	0	c1ccc(Nc2ncnc3[nH][nH+]cc23)cc1,c1ccc([NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(Nc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(Nc2[nH+]cnc3[nH]ncc23)cc1	c1ccc(Nc2ncnc3[nH]ncc23)cc1	mol4930	c1ccc(Nc2ncnc3[nH]ncc23)cc1
3.49	IUPAC digitized pKa	1	0	Cn1[nH+]cc2c(Nc3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]c3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)[nH+]cnc21	Cn1ncc2c(Nc3ccccc3)ncnc21	mol4931	Cn1ncc2c(Nc3ccccc3)ncnc21
3.53	Datawarrior	1	0	Cn1[nH+]cc2c(Nc3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]c3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)[nH+]cnc21	Cn1ncc2c(Nc3ccccc3)ncnc21	mol4931	Cn1ncc2c(Nc3ccccc3)ncnc21
3.52999997138977	QSARToolbox	1	0	Cn1[nH+]cc2c(Nc3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]c3ccccc3)ncnc21,Cn1ncc2c(Nc3ccccc3)[nH+]cnc21	Cn1ncc2c(Nc3ccccc3)ncnc21	mol4931	Cn1ncc2c(Nc3ccccc3)ncnc21
4.12	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
10.97	IUPAC digitized pKa	0	-1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	c1ccc(CNc2ncnc3[n-]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.16	Datawarrior	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
10.93	Datawarrior	0	-1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	c1ccc(CNc2ncnc3[n-]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.1599998	OCHEM	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
4.15999984741211	QSARToolbox	1	0	c1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,c1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	c1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4932	c1ccc(CNc2ncnc3[nH]ncc23)cc1
3.62	IUPAC digitized pKa	1	0	Cn1ncc2c(NCc3ccccc3)[nH+]cnc21,Cn1[nH+]cc2c(NCc3ccccc3)ncnc21,Cn1ncc2c(NCc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21	Cn1ncc2c(NCc3ccccc3)ncnc21	mol4933	Cn1ncc2c(NCc3ccccc3)ncnc21
3.66	Datawarrior	1	0	Cn1ncc2c(NCc3ccccc3)[nH+]cnc21,Cn1[nH+]cc2c(NCc3ccccc3)ncnc21,Cn1ncc2c(NCc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21	Cn1ncc2c(NCc3ccccc3)ncnc21	mol4933	Cn1ncc2c(NCc3ccccc3)ncnc21
3.6600001	OCHEM	1	0	Cn1ncc2c(NCc3ccccc3)[nH+]cnc21,Cn1[nH+]cc2c(NCc3ccccc3)ncnc21,Cn1ncc2c(NCc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21	Cn1ncc2c(NCc3ccccc3)ncnc21	mol4933	Cn1ncc2c(NCc3ccccc3)ncnc21
3.66000008583069	QSARToolbox	1	0	Cn1ncc2c(NCc3ccccc3)[nH+]cnc21,Cn1[nH+]cc2c(NCc3ccccc3)ncnc21,Cn1ncc2c(NCc3ccccc3)nc[nH+]c21,Cn1ncc2c([NH2+]Cc3ccccc3)ncnc21	Cn1ncc2c(NCc3ccccc3)ncnc21	mol4933	Cn1ncc2c(NCc3ccccc3)ncnc21
6.04	IUPAC digitized pKa	1	0	CNc1nc([NH2+]C)nc2[nH]ncc12,CNc1nc(NC)c2c[nH+][nH]c2n1,CNc1nc(NC)c2cn[nH]c2[nH+]1,CNc1nc([NH2+]C)c2cn[nH]c2n1,CNc1nc2[nH]ncc2c(NC)[nH+]1	CNc1nc(NC)c2cn[nH]c2n1	mol4934	CNc1nc(NC)c2cn[nH]c2n1
6.08	Datawarrior	1	0	CNc1nc([NH2+]C)nc2[nH]ncc12,CNc1nc(NC)c2c[nH+][nH]c2n1,CNc1nc(NC)c2cn[nH]c2[nH+]1,CNc1nc([NH2+]C)c2cn[nH]c2n1,CNc1nc2[nH]ncc2c(NC)[nH+]1	CNc1nc(NC)c2cn[nH]c2n1	mol4934	CNc1nc(NC)c2cn[nH]c2n1
6.0799999	OCHEM	1	0	CNc1nc([NH2+]C)nc2[nH]ncc12,CNc1nc(NC)c2c[nH+][nH]c2n1,CNc1nc(NC)c2cn[nH]c2[nH+]1,CNc1nc([NH2+]C)c2cn[nH]c2n1,CNc1nc2[nH]ncc2c(NC)[nH+]1	CNc1nc(NC)c2cn[nH]c2n1	mol4934	CNc1nc(NC)c2cn[nH]c2n1
6.07999992370606	QSARToolbox	1	0	CNc1nc([NH2+]C)nc2[nH]ncc12,CNc1nc(NC)c2c[nH+][nH]c2n1,CNc1nc(NC)c2cn[nH]c2[nH+]1,CNc1nc([NH2+]C)c2cn[nH]c2n1,CNc1nc2[nH]ncc2c(NC)[nH+]1	CNc1nc(NC)c2cn[nH]c2n1	mol4934	CNc1nc(NC)c2cn[nH]c2n1
4.63	IUPAC digitized pKa	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
11.25	IUPAC digitized pKa	0	-1	CCCCNc1ncnc2[nH]ncc12	CCCCNc1ncnc2[n-]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.67	Datawarrior	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
11.21	Datawarrior	0	-1	CCCCNc1ncnc2[nH]ncc12	CCCCNc1ncnc2[n-]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.6700001	OCHEM	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.67000007629395	QSARToolbox	1	0	CCCCNc1[nH+]cnc2[nH]ncc12,CCCC[NH2+]c1ncnc2[nH]ncc12,CCCCNc1nc[nH+]c2[nH]ncc12,CCCCNc1ncnc2[nH][nH+]cc12	CCCCNc1ncnc2[nH]ncc12	mol4935	CCCCNc1ncnc2[nH]ncc12
4.18	IUPAC digitized pKa	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
4.22	Datawarrior	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
4.2199998	OCHEM	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
4.21999979019165	QSARToolbox	1	0	CCCCNc1ncnc2c1c[nH+]n2C,CCCC[NH2+]c1ncnc2c1cnn2C,CCCCNc1[nH+]cnc2c1cnn2C,CCCCNc1nc[nH+]c2c1cnn2C	CCCCNc1ncnc2c1cnn2C	mol4936	CCCCNc1ncnc2c1cnn2C
3.92	IUPAC digitized pKa	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
3.96	Datawarrior	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
3.96000003814697	QSARToolbox	1	0	Clc1ccc(CNc2nc[nH+]c3[nH]ncc23)cc1,Clc1ccc(CNc2[nH+]cnc3[nH]ncc23)cc1,Clc1ccc(C[NH2+]c2ncnc3[nH]ncc23)cc1,Clc1ccc(CNc2ncnc3[nH][nH+]cc23)cc1	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1	mol4937	Clc1ccc(CNc2ncnc3[nH]ncc23)cc1
5.54	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.58	Datawarrior	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.5799999	OCHEM	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
5.57999992370606	QSARToolbox	1	0	Nc1nc([NH3+])nc2[nH]ncc12,Nc1nc([NH3+])c2cn[nH]c2n1,Nc1nc(N)c2c[nH+][nH]c2n1,Nc1nc2[nH]ncc2c(N)[nH+]1,Nc1nc(N)c2cn[nH]c2[nH+]1	Nc1nc(N)c2cn[nH]c2n1	mol4938	Nc1nc(N)c2cn[nH]c2n1
4.45	IUPAC digitized pKa	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.49	Datawarrior	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.4899998	OCHEM	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.48999977111816	QSARToolbox	1	0	Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1,Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1,Nc1nc([NH3+])nc2c1cnn2-c1ccccc1,Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1	Nc1nc(N)c2cnn(-c3ccccc3)c2n1	mol4939	Nc1nc(N)c2cnn(-c3ccccc3)c2n1
4.67	IUPAC digitized pKa	1	0	CCN(CC)c1nc[nH+]c2[nH]ncc12,CCN(CC)c1ncnc2[nH][nH+]cc12,CCN(CC)c1[nH+]cnc2[nH]ncc12,CC[NH+](CC)c1ncnc2[nH]ncc12	CCN(CC)c1ncnc2[nH]ncc12	mol4940	CCN(CC)c1ncnc2[nH]ncc12
4.71	Datawarrior	1	0	CCN(CC)c1nc[nH+]c2[nH]ncc12,CCN(CC)c1ncnc2[nH][nH+]cc12,CCN(CC)c1[nH+]cnc2[nH]ncc12,CC[NH+](CC)c1ncnc2[nH]ncc12	CCN(CC)c1ncnc2[nH]ncc12	mol4940	CCN(CC)c1ncnc2[nH]ncc12
4.71000003814697	QSARToolbox	1	0	CCN(CC)c1nc[nH+]c2[nH]ncc12,CCN(CC)c1ncnc2[nH][nH+]cc12,CCN(CC)c1[nH+]cnc2[nH]ncc12,CC[NH+](CC)c1ncnc2[nH]ncc12	CCN(CC)c1ncnc2[nH]ncc12	mol4940	CCN(CC)c1ncnc2[nH]ncc12
3.23	IUPAC digitized pKa	1	0	Cc1nc2c(cnn2C)c[nH+]1,Cc1ncc2cnn(C)c2[nH+]1,Cc1ncc2c[nH+]n(C)c2n1	Cc1ncc2cnn(C)c2n1	mol4941	Cc1ncc2cnn(C)c2n1
4.49	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
11.0	IUPAC digitized pKa	0	-1	CN(C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[n-]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.53	Datawarrior	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.5300002	OCHEM	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.53000020980835	QSARToolbox	1	0	CN(C)c1ncnc2[nH][nH+]cc12,CN(C)c1nc[nH+]c2[nH]ncc12,CN(C)c1[nH+]cnc2[nH]ncc12,C[NH+](C)c1ncnc2[nH]ncc12	CN(C)c1ncnc2[nH]ncc12	mol4942	CN(C)c1ncnc2[nH]ncc12
4.02	IUPAC digitized pKa	1	0	CN(C)c1nc[nH+]c2c1cnn2C,CN(C)c1[nH+]cnc2c1cnn2C,CN(C)c1ncnc2c1c[nH+]n2C,Cn1ncc2c([NH+](C)C)ncnc21	CN(C)c1ncnc2c1cnn2C	mol4943	CN(C)c1ncnc2c1cnn2C
4.06	Datawarrior	1	0	CN(C)c1nc[nH+]c2c1cnn2C,CN(C)c1[nH+]cnc2c1cnn2C,CN(C)c1ncnc2c1c[nH+]n2C,Cn1ncc2c([NH+](C)C)ncnc21	CN(C)c1ncnc2c1cnn2C	mol4943	CN(C)c1ncnc2c1cnn2C
4.0599999	OCHEM	1	0	CN(C)c1nc[nH+]c2c1cnn2C,CN(C)c1[nH+]cnc2c1cnn2C,CN(C)c1ncnc2c1c[nH+]n2C,Cn1ncc2c([NH+](C)C)ncnc21	CN(C)c1ncnc2c1cnn2C	mol4943	CN(C)c1ncnc2c1cnn2C
4.05999994277954	QSARToolbox	1	0	CN(C)c1nc[nH+]c2c1cnn2C,CN(C)c1[nH+]cnc2c1cnn2C,CN(C)c1ncnc2c1c[nH+]n2C,Cn1ncc2c([NH+](C)C)ncnc21	CN(C)c1ncnc2c1cnn2C	mol4943	CN(C)c1ncnc2c1cnn2C
4.96	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c2c1cnn2C,CNc1nc(C)nc2c1c[nH+]n2C,CNc1[nH+]c(C)nc2c1cnn2C,C[NH2+]c1nc(C)nc2c1cnn2C	CNc1nc(C)nc2c1cnn2C	mol4944	CNc1nc(C)nc2c1cnn2C
5.0	Datawarrior	1	0	CNc1nc(C)[nH+]c2c1cnn2C,CNc1nc(C)nc2c1c[nH+]n2C,CNc1[nH+]c(C)nc2c1cnn2C,C[NH2+]c1nc(C)nc2c1cnn2C	CNc1nc(C)nc2c1cnn2C	mol4944	CNc1nc(C)nc2c1cnn2C
4.56	IUPAC digitized pKa	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
10.94	IUPAC digitized pKa	0	-1	CCNc1ncnc2[nH]ncc12	CCNc1ncnc2[n-]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.6	Datawarrior	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
10.9	Datawarrior	0	-1	CCNc1ncnc2[nH]ncc12	CCNc1ncnc2[n-]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.5999999	OCHEM	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.59999990463257	QSARToolbox	1	0	CC[NH2+]c1ncnc2[nH]ncc12,CCNc1ncnc2[nH][nH+]cc12,CCNc1nc[nH+]c2[nH]ncc12,CCNc1[nH+]cnc2[nH]ncc12	CCNc1ncnc2[nH]ncc12	mol4945	CCNc1ncnc2[nH]ncc12
4.2	IUPAC digitized pKa	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
4.24	Datawarrior	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
4.2399998	OCHEM	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
4.23999977111816	QSARToolbox	1	0	CCNc1[nH+]cnc2c1cnn2C,CCNc1nc[nH+]c2c1cnn2C,CC[NH2+]c1ncnc2c1cnn2C,CCNc1ncnc2c1c[nH+]n2C	CCNc1ncnc2c1cnn2C	mol4946	CCNc1ncnc2c1cnn2C
4.56	IUPAC digitized pKa	1	0	CCCCCCCCNc1nc[nH+]c2[nH]ncc12,CCCCCCCCNc1[nH+]cnc2[nH]ncc12,CCCCCCCC[NH2+]c1ncnc2[nH]ncc12,CCCCCCCCNc1ncnc2[nH][nH+]cc12	CCCCCCCCNc1ncnc2[nH]ncc12	mol4947	CCCCCCCCNc1ncnc2[nH]ncc12
3.97	IUPAC digitized pKa	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.01	Datawarrior	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.0100002	OCHEM	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
4.01000022888184	QSARToolbox	1	0	c1coc(CNc2ncnc3[nH][nH+]cc23)c1,c1coc(CNc2nc[nH+]c3[nH]ncc23)c1,c1coc(CNc2[nH+]cnc3[nH]ncc23)c1,c1coc(C[NH2+]c2ncnc3[nH]ncc23)c1	c1coc(CNc2ncnc3[nH]ncc23)c1	mol4948	c1coc(CNc2ncnc3[nH]ncc23)c1
3.76	IUPAC digitized pKa	1	0	Cn1[nH+]cc2c(NCc3ccco3)ncnc21,Cn1ncc2c([NH2+]Cc3ccco3)ncnc21,Cn1ncc2c(NCc3ccco3)[nH+]cnc21,Cn1ncc2c(NCc3ccco3)nc[nH+]c21	Cn1ncc2c(NCc3ccco3)ncnc21	mol4949	Cn1ncc2c(NCc3ccco3)ncnc21
3.8	Datawarrior	1	0	Cn1[nH+]cc2c(NCc3ccco3)ncnc21,Cn1ncc2c([NH2+]Cc3ccco3)ncnc21,Cn1ncc2c(NCc3ccco3)[nH+]cnc21,Cn1ncc2c(NCc3ccco3)nc[nH+]c21	Cn1ncc2c(NCc3ccco3)ncnc21	mol4949	Cn1ncc2c(NCc3ccco3)ncnc21
3.79999995231628	QSARToolbox	1	0	Cn1[nH+]cc2c(NCc3ccco3)ncnc21,Cn1ncc2c([NH2+]Cc3ccco3)ncnc21,Cn1ncc2c(NCc3ccco3)[nH+]cnc21,Cn1ncc2c(NCc3ccco3)nc[nH+]c21	Cn1ncc2c(NCc3ccco3)ncnc21	mol4949	Cn1ncc2c(NCc3ccco3)ncnc21
4.61	IUPAC digitized pKa	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.65	Datawarrior	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.6500001	OCHEM	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.65000009536743	QSARToolbox	1	0	Cc1nc(NCc2ccco2)c2c[nH+][nH]c2n1,Cc1nc([NH2+]Cc2ccco2)c2cn[nH]c2n1,Cc1nc(NCc2ccco2)c2cn[nH]c2[nH+]1,Cc1nc2[nH]ncc2c(NCc2ccco2)[nH+]1	Cc1nc(NCc2ccco2)c2cn[nH]c2n1	mol4950	Cc1nc(NCc2ccco2)c2cn[nH]c2n1
4.2	IUPAC digitized pKa	1	0	CCCCCCNc1ncnc2c1c[nH+]n2C,CCCCCCNc1nc[nH+]c2c1cnn2C,CCCCCC[NH2+]c1ncnc2c1cnn2C,CCCCCCNc1[nH+]cnc2c1cnn2C	CCCCCCNc1ncnc2c1cnn2C	mol4951	CCCCCCNc1ncnc2c1cnn2C
4.58	IUPAC digitized pKa	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
11.03	IUPAC digitized pKa	0	-1	CC(C)Nc1ncnc2[nH]ncc12	CC(C)Nc1ncnc2[n-]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.62	Datawarrior	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
10.99	Datawarrior	0	-1	CC(C)Nc1ncnc2[nH]ncc12	CC(C)Nc1ncnc2[n-]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.6199999	OCHEM	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
4.61999988555908	QSARToolbox	1	0	CC(C)Nc1ncnc2[nH][nH+]cc12,CC(C)Nc1nc[nH+]c2[nH]ncc12,CC(C)[NH2+]c1ncnc2[nH]ncc12,CC(C)Nc1[nH+]cnc2[nH]ncc12	CC(C)Nc1ncnc2[nH]ncc12	mol4952	CC(C)Nc1ncnc2[nH]ncc12
2.47	IUPAC digitized pKa	1	0	COc1[nH+]cnc2c1cnn2C,COc1ncnc2c1c[nH+]n2C,COc1nc[nH+]c2c1cnn2C	COc1ncnc2c1cnn2C	mol4953	COc1ncnc2c1cnn2C
2.51	Datawarrior	1	0	COc1[nH+]cnc2c1cnn2C,COc1ncnc2c1c[nH+]n2C,COc1nc[nH+]c2c1cnn2C	COc1ncnc2c1cnn2C	mol4953	COc1ncnc2c1cnn2C
2.50999999046326	QSARToolbox	1	0	COc1[nH+]cnc2c1cnn2C,COc1ncnc2c1c[nH+]n2C,COc1nc[nH+]c2c1cnn2C	COc1ncnc2c1cnn2C	mol4953	COc1ncnc2c1cnn2C
2.46	IUPAC digitized pKa	1	0	Cn1ncc2cnc[nH+]c21,Cn1[nH+]cc2cncnc21,Cn1ncc2c[nH+]cnc21	Cn1ncc2cncnc21	mol4954	Cn1ncc2cncnc21
2.5	Datawarrior	1	0	Cn1ncc2cnc[nH+]c21,Cn1[nH+]cc2cncnc21,Cn1ncc2c[nH+]cnc21	Cn1ncc2cncnc21	mol4954	Cn1ncc2cncnc21
4.49	IUPAC digitized pKa	1	0	CNc1ncnc2[nH][nH+]cc12,CNc1[nH+]cnc2[nH]ncc12,CNc1nc[nH+]c2[nH]ncc12,C[NH2+]c1ncnc2[nH]ncc12	CNc1ncnc2[nH]ncc12	mol4955	CNc1ncnc2[nH]ncc12
10.59	IUPAC digitized pKa	0	-1	CNc1ncnc2[nH]ncc12	CNc1ncnc2[n-]ncc12	mol4955	CNc1ncnc2[nH]ncc12
4.53	Datawarrior	1	0	CNc1ncnc2[nH][nH+]cc12,CNc1[nH+]cnc2[nH]ncc12,CNc1nc[nH+]c2[nH]ncc12,C[NH2+]c1ncnc2[nH]ncc12	CNc1ncnc2[nH]ncc12	mol4955	CNc1ncnc2[nH]ncc12
10.55	Datawarrior	0	-1	CNc1ncnc2[nH]ncc12	CNc1ncnc2[n-]ncc12	mol4955	CNc1ncnc2[nH]ncc12
4.5300002	OCHEM	1	0	CNc1ncnc2[nH][nH+]cc12,CNc1[nH+]cnc2[nH]ncc12,CNc1nc[nH+]c2[nH]ncc12,C[NH2+]c1ncnc2[nH]ncc12	CNc1ncnc2[nH]ncc12	mol4955	CNc1ncnc2[nH]ncc12
4.53000020980835	QSARToolbox	1	0	CNc1ncnc2[nH][nH+]cc12,CNc1[nH+]cnc2[nH]ncc12,CNc1nc[nH+]c2[nH]ncc12,C[NH2+]c1ncnc2[nH]ncc12	CNc1ncnc2[nH]ncc12	mol4955	CNc1ncnc2[nH]ncc12
3.57	IUPAC digitized pKa	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
11.44	IUPAC digitized pKa	0	-1	CNc1nc(SC)nc2[nH]ncc12	CNc1nc(SC)nc2[n-]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.61	Datawarrior	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
11.4	Datawarrior	0	-1	CNc1nc(SC)nc2[nH]ncc12	CNc1nc(SC)nc2[n-]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.6099999	OCHEM	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
3.60999989509583	QSARToolbox	1	0	CNc1[nH+]c(SC)nc2[nH]ncc12,CNc1nc(SC)[nH+]c2[nH]ncc12,C[NH2+]c1nc(SC)nc2[nH]ncc12,CNc1nc(SC)nc2[nH][nH+]cc12	CNc1nc(SC)nc2[nH]ncc12	mol4956	CNc1nc(SC)nc2[nH]ncc12
4.18	IUPAC digitized pKa	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.22	Datawarrior	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.2199998	OCHEM	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.21999979019165	QSARToolbox	1	0	CC(C)Nc1ncnc2c1c[nH+]n2C,CC(C)Nc1[nH+]cnc2c1cnn2C,CC(C)[NH2+]c1ncnc2c1cnn2C,CC(C)Nc1nc[nH+]c2c1cnn2C	CC(C)Nc1ncnc2c1cnn2C	mol4957	CC(C)Nc1ncnc2c1cnn2C
4.2	IUPAC digitized pKa	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.24	Datawarrior	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.2399998	OCHEM	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
4.23999977111816	QSARToolbox	1	0	CNc1[nH+]cnc2c1cnn2C,C[NH2+]c1ncnc2c1cnn2C,CNc1nc[nH+]c2c1cnn2C,CNc1ncnc2c1c[nH+]n2C	CNc1ncnc2c1cnn2C	mol4958	CNc1ncnc2c1cnn2C
5.52	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
11.31	IUPAC digitized pKa	0	-1	CNc1nc(C)nc2[nH]ncc12	CNc1nc(C)nc2[n-]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.56	Datawarrior	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
11.27	Datawarrior	0	-1	CNc1nc(C)nc2[nH]ncc12	CNc1nc(C)nc2[n-]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.5599999	OCHEM	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
5.55999994277954	QSARToolbox	1	0	CNc1nc(C)[nH+]c2[nH]ncc12,C[NH2+]c1nc(C)nc2[nH]ncc12,CNc1[nH+]c(C)nc2[nH]ncc12,CNc1nc(C)nc2[nH][nH+]cc12	CNc1nc(C)nc2[nH]ncc12	mol4959	CNc1nc(C)nc2[nH]ncc12
4.21	IUPAC digitized pKa	1	0	CCCNc1ncnc2c1c[nH+]n2C,CCC[NH2+]c1ncnc2c1cnn2C,CCCNc1[nH+]cnc2c1cnn2C,CCCNc1nc[nH+]c2c1cnn2C	CCCNc1ncnc2c1cnn2C	mol4960	CCCNc1ncnc2c1cnn2C
4.25	Datawarrior	1	0	CCCNc1ncnc2c1c[nH+]n2C,CCC[NH2+]c1ncnc2c1cnn2C,CCCNc1[nH+]cnc2c1cnn2C,CCCNc1nc[nH+]c2c1cnn2C	CCCNc1ncnc2c1cnn2C	mol4960	CCCNc1ncnc2c1cnn2C
9.69	IUPAC digitized pKa	0	-1	CSc1ncnc2[nH]ncc12	CSc1ncnc2[n-]ncc12	mol4961	CSc1ncnc2[nH]ncc12
1.0	Datawarrior	1	0	CSc1nc[nH+]c2[nH]ncc12,CSc1ncnc2[nH][nH+]cc12,CSc1[nH+]cnc2[nH]ncc12	CSc1ncnc2[nH]ncc12	mol4961	CSc1ncnc2[nH]ncc12
9.65	Datawarrior	0	-1	CSc1ncnc2[nH]ncc12	CSc1ncnc2[n-]ncc12	mol4961	CSc1ncnc2[nH]ncc12
9.6499996	OCHEM	0	-1	CSc1ncnc2[nH]ncc12	CSc1ncnc2[n-]ncc12	mol4961	CSc1ncnc2[nH]ncc12
4.34	IUPAC digitized pKa	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.38	Datawarrior	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.3800001	OCHEM	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.38000011444092	QSARToolbox	1	0	c1ccc(CCNc2nc[nH+]c3[nH]ncc23)cc1,c1ccc(CCNc2ncnc3[nH][nH+]cc23)cc1,c1ccc(CCNc2[nH+]cnc3[nH]ncc23)cc1,c1ccc(CC[NH2+]c2ncnc3[nH]ncc23)cc1	c1ccc(CCNc2ncnc3[nH]ncc23)cc1	mol4962	c1ccc(CCNc2ncnc3[nH]ncc23)cc1
4.54	IUPAC digitized pKa	1	0	CCCNc1ncnc2[nH][nH+]cc12,CCC[NH2+]c1ncnc2[nH]ncc12,CCCNc1[nH+]cnc2[nH]ncc12,CCCNc1nc[nH+]c2[nH]ncc12	CCCNc1ncnc2[nH]ncc12	mol4963	CCCNc1ncnc2[nH]ncc12
2.74	IUPAC digitized pKa	1	0	Nc1nc[nH+]c2scnc12,Nc1[nH+]cnc2scnc12,[NH3+]c1ncnc2scnc12,Nc1ncnc2sc[nH+]c12	Nc1ncnc2scnc12	mol4966	Nc1ncnc2scnc12
2.77	Datawarrior	1	0	Nc1nc[nH+]c2scnc12,Nc1[nH+]cnc2scnc12,[NH3+]c1ncnc2scnc12,Nc1ncnc2sc[nH+]c12	Nc1ncnc2scnc12	mol4966	Nc1ncnc2scnc12
3.46	IUPAC digitized pKa	1	0	CCCCc1nc(N)c2ncsc2[nH+]1,CCCCc1nc([NH3+])c2ncsc2n1,CCCCc1nc2scnc2c(N)[nH+]1,CCCCc1nc(N)c2[nH+]csc2n1	CCCCc1nc(N)c2ncsc2n1	mol4967	CCCCc1nc(N)c2ncsc2n1
3.49	Datawarrior	1	0	CCCCc1nc(N)c2ncsc2[nH+]1,CCCCc1nc([NH3+])c2ncsc2n1,CCCCc1nc2scnc2c(N)[nH+]1,CCCCc1nc(N)c2[nH+]csc2n1	CCCCc1nc(N)c2ncsc2n1	mol4967	CCCCc1nc(N)c2ncsc2n1
3.54	IUPAC digitized pKa	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
4.56	Datawarrior	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
4.5599999	OCHEM	1	0	Cc1nc2scnc2c(N)[nH+]1,Cc1nc([NH3+])c2ncsc2n1,Cc1nc(N)c2ncsc2[nH+]1,Cc1nc(N)c2[nH+]csc2n1	Cc1nc(N)c2ncsc2n1	mol4968	Cc1nc(N)c2ncsc2n1
2.81	IUPAC digitized pKa	1	0	CNc1nc[nH+]c2scnc12,CNc1[nH+]cnc2scnc12,C[NH2+]c1ncnc2scnc12,CNc1ncnc2sc[nH+]c12	CNc1ncnc2scnc12	mol4969	CNc1ncnc2scnc12
2.84	Datawarrior	1	0	CNc1nc[nH+]c2scnc12,CNc1[nH+]cnc2scnc12,C[NH2+]c1ncnc2scnc12,CNc1ncnc2sc[nH+]c12	CNc1ncnc2scnc12	mol4969	CNc1ncnc2scnc12
2.8399999	OCHEM	1	0	CNc1nc[nH+]c2scnc12,CNc1[nH+]cnc2scnc12,C[NH2+]c1ncnc2scnc12,CNc1ncnc2sc[nH+]c12	CNc1ncnc2scnc12	mol4969	CNc1ncnc2scnc12
2.03	IUPAC digitized pKa	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.96	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
2.1	IUPAC digitized pKa	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.9	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.89	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.88	Datawarrior	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.8800001	OCHEM	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
2.11999988555908	QSARToolbox	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.86999988555908	QSARToolbox	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
5.58	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.48	Datawarrior	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.6	OCHEM	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.15	OCHEM	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.59999990463257	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.34999990463257	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.61999988555908	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.26000022888184	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.05000019073486	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
5.44999980926514	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3cc2c1	c1ccc2nc3ccccc3cc2c1	mol4971	c1ccc2nc3ccccc3cc2c1
6.0	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
6.04	Datawarrior	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
6.03999996185303	QSARToolbox	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
0.6	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]c3ccccc3cc12	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
5.84	IUPAC digitized pKa	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
5.88	Datawarrior	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
5.8800001	OCHEM	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
5.88000011444092	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
5.84000015258789	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	Nc1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
1.1	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]c3ccccc3cc2c1	Nc1ccc2[nH+]c3ccccc3cc2c1,[NH3+]c1ccc2nc3ccccc3cc2c1	mol4973	Nc1ccc2nc3ccccc3cc2c1
8.0	IUPAC digitized pKa	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
8.04	Datawarrior	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
8.03999996185303	QSARToolbox	1	0	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	Nc1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
-1.4	AttenGpKa training set	2	1	[NH3+]c1ccc2cc3ccccc3[nH+]c2c1	Nc1ccc2cc3ccccc3[nH+]c2c1,[NH3+]c1ccc2cc3ccccc3nc2c1	mol4974	Nc1ccc2cc3ccccc3nc2c1
4.36	IUPAC digitized pKa	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
4.4	Datawarrior	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
4.4000001	OCHEM	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
4.40000009536743	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
4.3600001335144	QSARToolbox	1	0	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	Nc1cccc2cc3ccccc3nc12	mol4975	Nc1cccc2cc3ccccc3nc12
0.5	AttenGpKa training set	2	1	[NH3+]c1cccc2cc3ccccc3[nH+]c12	[NH3+]c1cccc2cc3ccccc3nc12,Nc1cccc2cc3ccccc3[nH+]c12	mol4975	Nc1cccc2cc3ccccc3nc12
9.95	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
9.99	Datawarrior	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
9.9899998	OCHEM	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
9.6	Baltruschat ChEMBL	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
9.94999980926514	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2ccccc12,[NH3+]c1c2ccccc2nc2ccccc12	Nc1c2ccccc2nc2ccccc12	mol4976	Nc1c2ccccc2nc2ccccc12
2.3	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1	mol4977	Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1
8.0	IUPAC digitized pKa	0	-1	Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1	Nc1ccc2cc3cc(C(=O)[O-])ccc3nc2c1	mol4977	Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1
2.29999995231628	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1	mol4977	Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1
7.22	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
7.26	Datawarrior	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
7.2600002	OCHEM	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
7.26000022888184	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
7.21999979019165	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc(Cl)cc3nc2c1,Nc1ccc2cc3ccc(Cl)cc3[nH+]c2c1	Nc1ccc2cc3ccc(Cl)cc3nc2c1	mol4978	Nc1ccc2cc3ccc(Cl)cc3nc2c1
6.91	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.95	Datawarrior	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.9499998	OCHEM	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.94999980926514	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.90999984741211	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.975	AttenGpKa training set	1	0	[NH3+]c1ccc2cc3cc(Cl)ccc3nc2c1,Nc1ccc2cc3cc(Cl)ccc3[nH+]c2c1	Nc1ccc2cc3cc(Cl)ccc3nc2c1	mol4979	Nc1ccc2cc3cc(Cl)ccc3nc2c1
6.7	IUPAC digitized pKa	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
6.74	Datawarrior	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
6.7399998	OCHEM	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
6.73999977111816	QSARToolbox	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
6.69999980926514	QSARToolbox	1	0	Nc1ccc2c(Cl)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Cl)c3ccccc3nc2c1	Nc1ccc2c(Cl)c3ccccc3nc2c1	mol4980	Nc1ccc2c(Cl)c3ccccc3nc2c1
7.5	IUPAC digitized pKa	1	0	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3[nH+]c2c1,CCOc1ccc2c([NH3+])c3cc([N+](=O)[O-])ccc3nc2c1	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1	mol4981	CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1
5.57	IUPAC digitized pKa	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.61	Datawarrior	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.6100001	OCHEM	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.785	OCHEM	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.6100001335144	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.57000017166138	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
6.0	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
12.3000001907349	QSARToolbox	0	-1	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	Nc1c2ccccc2nc2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
6.055	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12,Nc1c2ccccc2nc2cccc(O)c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
7.67	IUPAC digitized pKa	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
7.71	Datawarrior	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
7.71000003814697	QSARToolbox	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
8.405	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2[nH+]c2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	Nc1c2ccccc2nc2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
6.59	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.63	Datawarrior	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.6300001	OCHEM	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.885	OCHEM	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.59000015258789	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
7.17999982833862	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
6.63000011444092	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
7.165	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cc(O)ccc12,[NH3+]c1c2ccccc2nc2cc(O)ccc12,[NH3+]c1c2ccccc2[nH+]c2cc([O-])ccc12	[NH3+]c1c2ccccc2nc2cc([O-])ccc12,Nc1c2ccccc2[nH+]c2cc([O-])ccc12,Nc1c2ccccc2nc2cc(O)ccc12	mol4984	Nc1c2ccccc2nc2cc(O)ccc12
7.01	IUPAC digitized pKa	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.05	Datawarrior	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.0500002	OCHEM	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.05000019073486	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.09999990463257	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.78999996185303	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.675	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12,[NH3+]c1c2ccccc2[nH+]c2c([O-])cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12,[NH3+]c1c2ccccc2nc2c([O-])cccc12,Nc1c2ccccc2nc2c(O)cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.1	IUPAC digitized pKa	1	0	COC(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1,COC(=O)c1ccc2[nH+]c3cc(N)ccc3cc2c1	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1	mol4986	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1
7.09999990463257	QSARToolbox	1	0	COC(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1,COC(=O)c1ccc2[nH+]c3cc(N)ccc3cc2c1	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1	mol4986	COC(=O)c1ccc2nc3cc(N)ccc3cc2c1
7.6	IUPAC digitized pKa	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
2.0	QSARToolbox	1	0	[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
7.69999980926514	QSARToolbox	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
7.59999990463257	QSARToolbox	0	-1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3[nH+]c2c1,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,[NH3+]c1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	Nc1ccc2cc3cc(S(=O)(=O)[O-])ccc3nc2c1	mol4987	Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1
5.26	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.22	Datawarrior	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.2199998	OCHEM	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.4	OCHEM	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.21999979019165	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
2.90000009536743	QSARToolbox	1	0	O=C(O)c1ccc2[nH+]c3ccccc3cc2c1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.42000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
5.26000022888184	QSARToolbox	0	-1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	O=C([O-])c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
2.0	AttenGpKa training set	1	0	O=C(O)c1ccc2[nH+]c3ccccc3cc2c1	O=C([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=C(O)c1ccc2nc3ccccc3cc2c1	mol4988	O=C(O)c1ccc2nc3ccccc3cc2c1
7.76	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.72	Datawarrior	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.7199998	OCHEM	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.7	OCHEM	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.71999979019165	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
3.09999990463257	QSARToolbox	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.76000022888184	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.98000001907349	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
2.0	AttenGpKa training set	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12,O=C(O)c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
3.0	IUPAC digitized pKa	1	0	O=C(O)c1c2ccccc2[nH+]c2ccccc12	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
5.0	IUPAC digitized pKa	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
3.0	Datawarrior	0	-1	O=C(O)c1c2ccccc2nc2ccccc12,O=C([O-])c1c2ccccc2[nH+]c2ccccc12	O=C([O-])c1c2ccccc2nc2ccccc12	mol4990	O=C(O)c1c2ccccc2nc2ccccc12
10.16	IUPAC digitized pKa	1	0	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.96	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.99	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.98999977111816	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.96000003814697	QSARToolbox	2	1	CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4991	CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.68	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.29	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.31	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.30999994277954	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.28999996185303	QSARToolbox	2	1	CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4992	CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.41	IUPAC digitized pKa	1	0	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.21	IUPAC digitized pKa	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.23	IUPAC digitized pKa	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.22999954223633	QSARToolbox	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.21000003814697	QSARToolbox	2	1	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4993	CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.35	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.17	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.19	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.12	Datawarrior	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.1899995803833	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.17000007629395	QSARToolbox	2	1	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4994	CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.18	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.69	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.73	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.9	IUPAC digitized pKa	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
6.5	IUPAC digitized pKa	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.2	OCHEM	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
3.88000011444092	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
6.46999979019165	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.69000005722046	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.73000001907349	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.1800003051758	QSARToolbox	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.94999980926514	QSARToolbox	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.87	AttenGpKa training set	1	0	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.29	AttenGpKa training set	2	1	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4995	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.65	IUPAC digitized pKa	1	0	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.06	IUPAC digitized pKa	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.1	IUPAC digitized pKa	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.15	Datawarrior	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
9.6499996	OCHEM	1	0	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.09999990463257	QSARToolbox	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.05999994277954	QSARToolbox	2	1	CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)C[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)C[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)C[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4996	CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.4	IUPAC digitized pKa	1	0	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.98	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.03	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0	Datawarrior	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.02999973297119	QSARToolbox	2	1	CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4997	CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.45	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.26	IUPAC digitized pKa	2	1	CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.29	IUPAC digitized pKa	2	1	CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.28999996185303	QSARToolbox	2	1	CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5000	CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.29	IUPAC digitized pKa	1	0	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.06	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.09	IUPAC digitized pKa	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.09000015258789	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.0600004196167	QSARToolbox	2	1	CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5001	CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
10.0	IUPAC digitized pKa	1	0	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.79	IUPAC digitized pKa	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78999996185303	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.78000020980835	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol5002	CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
6.14	IUPAC digitized pKa	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
6.18	Datawarrior	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
6.1799998	OCHEM	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
6.17999982833862	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
6.1399998664856	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3cc2c1,Nc1ccc2[nH+]c3ccc(N)cc3cc2c1	Nc1ccc2nc3ccc(N)cc3cc2c1	mol5003	Nc1ccc2nc3ccc(N)cc3cc2c1
9.65	IUPAC digitized pKa	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
9.6	IUPAC digitized pKa	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
9.6499996	OCHEM	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
9.625	OCHEM	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
10.0	AttenGpKa training set	1	0	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	Nc1ccc2cc3ccc(N)cc3nc2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
-2.7	AttenGpKa training set	2	1	Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1,[NH3+]c1ccc2cc3ccc([NH3+])cc3nc2c1	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
0.3	AttenGpKa training set	2	1	Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1,[NH3+]c1ccc2cc3ccc([NH3+])cc3nc2c1	Nc1ccc2cc3ccc([NH3+])cc3nc2c1,Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	mol5004	Nc1ccc2cc3ccc(N)cc3nc2c1
8.11	IUPAC digitized pKa	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
8.06	IUPAC digitized pKa	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
8.1099997	OCHEM	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
8.10999965667725	QSARToolbox	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
8.60000038146973	QSARToolbox	1	0	Nc1ccc2[nH+]c3cc(N)ccc3cc2c1,Nc1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc([NH3+])ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3cc2c1	mol5005	Nc1ccc2nc3cc(N)ccc3cc2c1
11.46	IUPAC digitized pKa	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
11.49	Datawarrior	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
11.4899997711182	QSARToolbox	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
11.460000038147	QSARToolbox	1	0	Nc1ccc2c(N)c3ccccc3[nH+]c2c1,Nc1c2ccccc2nc2cc([NH3+])ccc12,Nc1ccc2c([NH3+])c3ccccc3nc2c1	Nc1ccc2c(N)c3ccccc3nc2c1	mol5006	Nc1ccc2c(N)c3ccccc3nc2c1
9.58	IUPAC digitized pKa	0	-1	CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21	CN1c2ccccc2C([O-])(c2ccccc2)c2ccccc21	mol5008	CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21
5.52	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
8.31	IUPAC digitized pKa	0	-1	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	[O-]c1cccc2nc3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
5.35	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
5.17	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
5.04	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
5.0	AttenGpKa training set	1	0	Oc1cccc2[nH+]c3ccccc3cc12	Oc1cccc2nc3ccccc3cc12,[O-]c1cccc2[nH+]c3ccccc3cc12	mol5009	Oc1cccc2nc3ccccc3cc12
5.48	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.85	IUPAC digitized pKa	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.42	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.65	IUPAC digitized pKa	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.22	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.07	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
4.87	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.81	Datawarrior	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.52	Datawarrior	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.8100004	OCHEM	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.6	OCHEM	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
8.8100004196167	QSARToolbox	0	-1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	[O-]c1ccc2nc3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.51999998092651	QSARToolbox	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.11	AttenGpKa training set	1	0	Oc1ccc2[nH+]c3ccccc3cc2c1	Oc1ccc2nc3ccccc3cc2c1,[O-]c1ccc2[nH+]c3ccccc3cc2c1	mol5010	Oc1ccc2nc3ccccc3cc2c1
5.1	IUPAC digitized pKa	1	0	Oc1ccc2cc3ccccc3[nH+]c2c1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
9.52	IUPAC digitized pKa	0	-1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	[O-]c1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
4.9	IUPAC digitized pKa	1	0	Oc1ccc2cc3ccccc3[nH+]c2c1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
4.74	IUPAC digitized pKa	1	0	Oc1ccc2cc3ccccc3[nH+]c2c1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
5.4	AttenGpKa training set	1	0	Oc1ccc2cc3ccccc3[nH+]c2c1	[O-]c1ccc2cc3ccccc3[nH+]c2c1,Oc1ccc2cc3ccccc3nc2c1	mol5011	Oc1ccc2cc3ccccc3nc2c1
5.28	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
9.75	IUPAC digitized pKa	0	-1	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.07	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
4.9	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
4.74	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
5.31	IUPAC digitized pKa	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
9.84	IUPAC digitized pKa	0	-1	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
9.7	OCHEM	0	-1	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	[O-]c1cccc2cc3ccccc3nc12	mol2250	Oc1cccc2cc3ccccc3nc12
5.005	AttenGpKa training set	1	0	Oc1cccc2cc3ccccc3[nH+]c12	Oc1cccc2cc3ccccc3nc12,[O-]c1cccc2cc3ccccc3[nH+]c12	mol2250	Oc1cccc2cc3ccccc3nc12
3.41	IUPAC digitized pKa	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.45	Datawarrior	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.45000004768372	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
3.41000008583069	QSARToolbox	1	0	COC(=O)c1c2ccccc2[nH+]c2ccccc12	COC(=O)c1c2ccccc2nc2ccccc12	mol5014	COC(=O)c1c2ccccc2nc2ccccc12
4.78	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
4.8	OCHEM	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
4.73999977111816	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
2.5	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
4.78000020980835	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
3.96000003814697	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc2[nH+]c3ccccc3cc2c1,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2nc3ccccc3cc2c1	mol5015	O=S(=O)(O)c1ccc2nc3ccccc3cc2c1
5.11	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.8	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.7	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.55	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.5	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.15	Datawarrior	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.21	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.1500001	OCHEM	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.625	OCHEM	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.15000009536743	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.1100001335144	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
4.69999980926514	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]cccc12	c1ccc2c(c1)ccc1ncccc12	mol5021	c1ccc2c(c1)ccc1ncccc12
5.16	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
5.2	Datawarrior	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
5.1999998	OCHEM	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
5.19999980926514	QSARToolbox	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
5.15999984741211	QSARToolbox	1	0	[NH3+]c1cccc2c1ccc1ncccc12,Nc1cccc2c1ccc1[nH+]cccc12	Nc1cccc2c1ccc1ncccc12	mol5022	Nc1cccc2c1ccc1ncccc12
4.99	IUPAC digitized pKa	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
5.03	Datawarrior	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
5.0300002	OCHEM	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
5.03000020980835	QSARToolbox	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
4.98999977111816	QSARToolbox	1	0	Nc1cccc2ccc3[nH+]cccc3c12,[NH3+]c1cccc2ccc3ncccc3c12	Nc1cccc2ccc3ncccc3c12	mol5023	Nc1cccc2ccc3ncccc3c12
7.1	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
7.14	Datawarrior	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
7.1399999	OCHEM	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
7.1399998664856	QSARToolbox	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
7.09999990463257	QSARToolbox	1	0	Cc1cc([NH3+])nc2ccc3ccccc3c12,Cc1cc(N)[nH+]c2ccc3ccccc3c12	Cc1cc(N)nc2ccc3ccccc3c12	mol5024	Cc1cc(N)nc2ccc3ccccc3c12
5.01	IUPAC digitized pKa	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.92	Datawarrior	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.9200001	OCHEM	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.05000019073486	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.09999990463257	QSARToolbox	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
5.05	AttenGpKa training set	1	0	c1ccc2cc3[nH+]cccc3cc2c1	c1ccc2cc3ncccc3cc2c1	mol5025	c1ccc2cc3ncccc3cc2c1
4.74	IUPAC digitized pKa	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.78	Datawarrior	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.7800002	OCHEM	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.78000020980835	QSARToolbox	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.73999977111816	QSARToolbox	1	0	[NH3+]c1cnc2cc3ccccc3cc2c1,Nc1c[nH+]c2cc3ccccc3cc2c1	Nc1cnc2cc3ccccc3cc2c1	mol5026	Nc1cnc2cc3ccccc3cc2c1
4.21	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.95	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.8	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.65	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.53	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.25	Datawarrior	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.15	OCHEM	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.725	OCHEM	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.32999992370606	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.15999984741211	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
4.21000003814697	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
3.79999995231628	QSARToolbox	1	0	c1ccc2c(c1)ccc1ccc[nH+]c12	c1ccc2c(c1)ccc1cccnc12	mol5027	c1ccc2c(c1)ccc1cccnc12
6.7	IUPAC digitized pKa	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.02	Datawarrior	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.01999998092651	QSARToolbox	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.69999980926514	QSARToolbox	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
6.74	AttenGpKa training set	1	0	Cc1cc([NH3+])nc2c1ccc1ccccc12,Cc1cc(N)[nH+]c2c1ccc1ccccc12	Cc1cc(N)nc2c1ccc1ccccc12	mol5028	Cc1cc(N)nc2c1ccc1ccccc12
5.43	IUPAC digitized pKa	1	0	COc1cccc2c1[NH2+][C@H]1CCCC[C@@H]21	COc1cccc2c1N[C@H]1CCCC[C@@H]21	mol5030	COc1cccc2c1NC1CCCCC21
8.66	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.98	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.29	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.11	AttenGpKa training set	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
7.71	IUPAC digitized pKa	1	0	C[NH+]1CC[C@@H]2C(=C(c3ccccc3)c3ccccc32)C1	CN1CC[C@@H]2C(=C(c3ccccc3)c3ccccc32)C1	mol5032	CN1CCC2C(=C(c3ccccc3)c3ccccc32)C1
4.61	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.48	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.47	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.58	Datawarrior	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.5799999	OCHEM	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.475	OCHEM	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.65000009536743	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.65999984741211	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.51999998092651	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.6100001335144	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.48000001907349	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.46999979019165	QSARToolbox	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
4.65	AttenGpKa training set	1	0	c1ccc2c(c1)c[nH+]c1ccccc12	c1ccc2c(c1)cnc1ccccc12	mol5033	c1ccc2c(c1)cnc1ccccc12
7.27	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.23	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.31	Datawarrior	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.3099999	OCHEM	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.30999994277954	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.26999998092651	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
7.23000001907349	QSARToolbox	1	0	[NH3+]c1nc2ccccc2c2ccccc12,Nc1[nH+]c2ccccc2c2ccccc12	Nc1nc2ccccc2c2ccccc12	mol5034	Nc1nc2ccccc2c2ccccc12
6.84	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
6.88	Datawarrior	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
6.8800001	OCHEM	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
6.88000011444092	QSARToolbox	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
6.84000015258789	QSARToolbox	1	0	[NH3+]c1ccc2cnc3ccccc3c2c1,Nc1ccc2c[nH+]c3ccccc3c2c1	Nc1ccc2cnc3ccccc3c2c1	mol5035	Nc1ccc2cnc3ccccc3c2c1
4.78	IUPAC digitized pKa	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.83	IUPAC digitized pKa	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.79	Datawarrior	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82	Datawarrior	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.8200002	OCHEM	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.78000020980835	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.82999992370606	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82000017166138	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.78999996185303	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.35	IUPAC digitized pKa	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.72	IUPAC digitized pKa	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.68	Datawarrior	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.39	Datawarrior	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.6800003	OCHEM	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.3899999	OCHEM	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.34999990463257	QSARToolbox	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.72000026702881	QSARToolbox	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
4.3899998664856	QSARToolbox	1	0	Oc1ccc2c(c[nH+]c3ccccc32)c1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
8.68000030517578	QSARToolbox	0	-1	Oc1ccc2c(cnc3ccccc32)c1,[O-]c1ccc2c(c[nH+]c3ccccc32)c1	[O-]c1ccc2c(cnc3ccccc32)c1	mol5038	Oc1ccc2c(cnc3ccccc32)c1
5.31	IUPAC digitized pKa	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.47	IUPAC digitized pKa	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.43	Datawarrior	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.35	Datawarrior	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.4300003	OCHEM	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.3499999	OCHEM	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.30999994277954	QSARToolbox	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
8.47000026702881	QSARToolbox	0	-1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	[O-]c1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
5.34999990463257	QSARToolbox	1	0	Oc1ccc2c[nH+]c3ccccc3c2c1	[O-]c1ccc2c[nH+]c3ccccc3c2c1,Oc1ccc2cnc3ccccc3c2c1	mol5039	Oc1ccc2cnc3ccccc3c2c1
2.2	IUPAC digitized pKa	1	0	c1ccc2c(c1)n[nH+]c1ccccc12	c1ccc2c(c1)nnc1ccccc12	mol5043	c1ccc2c(c1)nnc1ccccc12
2.20000004768372	QSARToolbox	1	0	c1ccc2c(c1)n[nH+]c1ccccc12	c1ccc2c(c1)nnc1ccccc12	mol5043	c1ccc2c(c1)nnc1ccccc12
6.68	IUPAC digitized pKa	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
6.6799998	OCHEM	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
6.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2nnc3ccccc3c2c1,Nc1ccc2n[nH+]c3ccccc3c2c1,Nc1ccc2[nH+]nc3ccccc3c2c1	Nc1ccc2nnc3ccccc3c2c1	mol5044	Nc1ccc2nnc3ccccc3c2c1
6.12	IUPAC digitized pKa	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
6.03	IUPAC digitized pKa	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
6.1199999	OCHEM	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
6.11999988555908	QSARToolbox	1	0	C1CCc2c(n[nH+]c3c2CCCC3)C1	C1CCc2c(nnc3c2CCCC3)C1	mol5045	C1CCc2c(nnc3c2CCCC3)C1
5.2	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1ncccc12,c1ccc2c(c1)cnc1[nH+]cccc12	c1ccc2c(c1)cnc1ncccc12	mol5046	c1ccc2c(c1)cnc1ncccc12
5.27	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.58	IUPAC digitized pKa	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.28	Datawarrior	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.54	Datawarrior	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.2800002	OCHEM	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.28000020980835	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.38	AttenGpKa training set	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.2	AttenGpKa training set	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.09	IUPAC digitized pKa	0	-1	O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,O=C([O-])CSc1[nH]c2c3c(ccc2[nH+]1)CCCC3	O=C([O-])CSc1nc2ccc3c(c2[nH]1)CCCC3,O=C(O)CSc1nc2ccc3c(c2[n-]1)CCCC3	mol5048	O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3
11.91	IUPAC digitized pKa	-1	-2	O=C([O-])CSc1nc2ccc3c(c2[nH]1)CCCC3,O=C(O)CSc1nc2ccc3c(c2[n-]1)CCCC3	O=C([O-])CSc1nc2ccc3c(c2[n-]1)CCCC3	mol5048	O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3
2.54	IUPAC digitized pKa	1	0	Clc1[nH]c2c3c(ccc2[nH+]1)CCCC3	Clc1nc2ccc3c(c2[nH]1)CCCC3	mol5049	Clc1nc2ccc3c(c2[nH]1)CCCC3
7.54	IUPAC digitized pKa	1	0	CN(C)c1[nH]c2c3c(ccc2[nH+]1)CCCC3,C[NH+](C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
7.47	AttenGpKa training set	1	0	CN(C)c1[nH]c2c3c(ccc2[nH+]1)CCCC3,C[NH+](C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
12.8	AttenGpKa training set	0	-1	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3	CN(C)c1nc2ccc3c(c2[n-]1)CCCC3	mol5050	CN(C)c1nc2ccc3c(c2[nH]1)CCCC3
5.95	IUPAC digitized pKa	1	0	c1[nH]c2c3c(ccc2[nH+]1)CCCC3	c1nc2ccc3c(c2[nH]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
12.8	IUPAC digitized pKa	0	-1	c1nc2ccc3c(c2[nH]1)CCCC3	c1nc2ccc3c(c2[n-]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
5.9	AttenGpKa training set	1	0	c1[nH]c2c3c(ccc2[nH+]1)CCCC3	c1nc2ccc3c(c2[nH]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
12.6	AttenGpKa training set	0	-1	c1nc2ccc3c(c2[nH]1)CCCC3	c1nc2ccc3c(c2[n-]1)CCCC3	mol5051	c1nc2ccc3c(c2[nH]1)CCCC3
4.7	IUPAC digitized pKa	1	0	CS[C@@]1(N(C)C)Nc2c(ccc3c2CCCC3)[NH2+]1,CS[C@]1([NH+](C)C)Nc2ccc3c(c2N1)CCCC3,CS[C@]1(N(C)C)Nc2ccc3c(c2[NH2+]1)CCCC3	CS[C@]1(N(C)C)Nc2ccc3c(c2N1)CCCC3	mol5052	CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3
5.21	IUPAC digitized pKa	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.56	IUPAC digitized pKa	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.24	Datawarrior	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.52	Datawarrior	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.2399998	OCHEM	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.23999977111816	QSARToolbox	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.36	AttenGpKa training set	0	-1	c1ccc2cc3[nH]cnc3cc2c1	c1ccc2cc3[n-]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
5.16	AttenGpKa training set	1	0	c1ccc2cc3[nH+]c[nH]c3cc2c1	c1ccc2cc3[nH]cnc3cc2c1	mol5053	c1ccc2cc3[nH]cnc3cc2c1
12.8	IUPAC digitized pKa	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
6.99	IUPAC digitized pKa	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.01	Datawarrior	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.0100002	OCHEM	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.01000022888184	QSARToolbox	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
6.91	AttenGpKa training set	1	0	[NH3+]c1nc2cc3ccccc3cc2[nH]1,Nc1[nH]c2cc3ccccc3cc2[nH+]1	Nc1nc2cc3ccccc3cc2[nH]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
12.64	AttenGpKa training set	0	-1	Nc1nc2cc3ccccc3cc2[nH]1	Nc1nc2cc3ccccc3cc2[n-]1	mol5054	Nc1nc2cc3ccccc3cc2[nH]1
7.64	IUPAC digitized pKa	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
7.69	Datawarrior	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
7.6900001	OCHEM	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
7.69000005722046	QSARToolbox	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
7.58	AttenGpKa training set	1	0	Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3,[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3	Nc1nc2cc3c(cc2[nH]1)CCCC3	mol5055	Nc1nc2cc3c(cc2[nH]1)CCCC3
1.9	IUPAC digitized pKa	1	0	O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.72	IUPAC digitized pKa	0	-1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[n-]1,O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.68	Datawarrior	0	-1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[n-]1,O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
4.6799998	OCHEM	0	-1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[n-]1,O=C([O-])CSc1nc2cc3ccccc3cc2[nH]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
1.89999997615814	QSARToolbox	1	0	O=C(O)CSc1[nH]c2cc3ccccc3cc2[nH+]1	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,O=C([O-])CSc1[nH]c2cc3ccccc3cc2[nH+]1	mol5056	O=C(O)CSc1nc2cc3ccccc3cc2[nH]1
2.64	IUPAC digitized pKa	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
2.68	Datawarrior	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
2.6800001	OCHEM	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
2.6800000667572	QSARToolbox	1	0	Clc1[nH]c2cc3c(cc2[nH+]1)CCCC3	Clc1nc2cc3c(cc2[nH]1)CCCC3	mol5057	Clc1nc2cc3c(cc2[nH]1)CCCC3
7.61	IUPAC digitized pKa	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.65	Datawarrior	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.6500001	OCHEM	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.65000009536743	QSARToolbox	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
7.54	AttenGpKa training set	1	0	CN(C)c1[nH]c2cc3c(cc2[nH+]1)CCCC3,C[NH+](C)c1nc2cc3c(cc2[nH]1)CCCC3	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3	mol5058	CN(C)c1nc2cc3c(cc2[nH]1)CCCC3
6.13	IUPAC digitized pKa	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
12.9	IUPAC digitized pKa	0	-1	CCc1nc2cc3ccccc3cc2[nH]1	CCc1nc2cc3ccccc3cc2[n-]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.14	Datawarrior	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.1399999	OCHEM	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.1399998664856	QSARToolbox	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.05	AttenGpKa training set	1	0	CCc1[nH]c2cc3ccccc3cc2[nH+]1	CCc1nc2cc3ccccc3cc2[nH]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
12.73	AttenGpKa training set	0	-1	CCc1nc2cc3ccccc3cc2[nH]1	CCc1nc2cc3ccccc3cc2[n-]1	mol5059	CCc1nc2cc3ccccc3cc2[nH]1
6.6	IUPAC digitized pKa	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.64	Datawarrior	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.6399999	OCHEM	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.6399998664856	QSARToolbox	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.54	AttenGpKa training set	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
11.66	IUPAC digitized pKa	0	-1	Oc1nc2cc3ccccc3cc2[nH]1	Oc1nc2cc3ccccc3cc2[n-]1,[O-]c1nc2cc3ccccc3cc2[nH]1	mol5061	Oc1nc2cc3ccccc3cc2[nH]1
11.62	IUPAC digitized pKa	0	-1	Oc1nc2cc3ccccc3cc2[nH]1	Oc1nc2cc3ccccc3cc2[n-]1,[O-]c1nc2cc3ccccc3cc2[nH]1	mol5061	Oc1nc2cc3ccccc3cc2[nH]1
11.47	AttenGpKa training set	0	-1	Oc1nc2cc3ccccc3cc2[nH]1	Oc1nc2cc3ccccc3cc2[n-]1,[O-]c1nc2cc3ccccc3cc2[nH]1	mol5061	Oc1nc2cc3ccccc3cc2[nH]1
6.1	IUPAC digitized pKa	1	0	Cc1[nH]c2cc3ccccc3cc2[nH+]1	Cc1nc2cc3ccccc3cc2[nH]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
12.9	IUPAC digitized pKa	0	-1	Cc1nc2cc3ccccc3cc2[nH]1	Cc1nc2cc3ccccc3cc2[n-]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
6.02	AttenGpKa training set	1	0	Cc1[nH]c2cc3ccccc3cc2[nH+]1	Cc1nc2cc3ccccc3cc2[nH]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
12.73	AttenGpKa training set	0	-1	Cc1nc2cc3ccccc3cc2[nH]1	Cc1nc2cc3ccccc3cc2[n-]1	mol5062	Cc1nc2cc3ccccc3cc2[nH]1
5.96	IUPAC digitized pKa	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
13.33	IUPAC digitized pKa	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.98	Datawarrior	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.98000001907349	QSARToolbox	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.89	AttenGpKa training set	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
13.16	AttenGpKa training set	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.0	IUPAC digitized pKa	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
13.0	IUPAC digitized pKa	0	-1	CSc1nc2cc3c(cc2[nH]1)CCCC3	CSc1nc2cc3c(cc2[n-]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
4.9	AttenGpKa training set	1	0	CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CSc1nc2cc3c(cc2[nH]1)CCCC3	mol5064	CSc1nc2cc3c(cc2[nH]1)CCCC3
6.35	IUPAC digitized pKa	0	-1	C1=Nc2cccc3cccc(c23)N1	C1=Nc2cccc3cccc(c23)[N-]1	mol5065	C1=Nc2cccc3cccc(c23)N1
5.27	OCHEM	1	0	C1=[NH+]c2cccc3cccc(c23)N1	C1=Nc2cccc3cccc(c23)N1	mol5065	C1=Nc2cccc3cccc(c23)N1
5.90999984741211	QSARToolbox	0	-1	C1=Nc2cccc3cccc(c23)N1	C1=Nc2cccc3cccc(c23)[N-]1	mol5065	C1=Nc2cccc3cccc(c23)N1
4.1	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	c1ccc2c(c1)cnc1cccnc12	mol5066	c1ccc2c(c1)cnc1cccnc12
0.75	IUPAC digitized pKa	2	1	c1ccc2c(c1)c[nH+]c1ccc[nH+]c12	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	mol5066	c1ccc2c(c1)cnc1cccnc12
4.05	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	c1ccc2c(c1)cnc1cccnc12	mol5066	c1ccc2c(c1)cnc1cccnc12
4.0	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	c1ccc2c(c1)cnc1cccnc12	mol5066	c1ccc2c(c1)cnc1cccnc12
3.95	IUPAC digitized pKa	1	0	c1ccc2c(c1)c[nH+]c1cccnc12,c1ccc2c(c1)cnc1ccc[nH+]c12	c1ccc2c(c1)cnc1cccnc12	mol5066	c1ccc2c(c1)cnc1cccnc12
5.12	IUPAC digitized pKa	1	0	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	Cc1ccc2ccc3c(C)nccc3c2n1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
2.36	IUPAC digitized pKa	2	1	Cc1ccc2ccc3c(C)[nH+]ccc3c2[nH+]1	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
5.0	IUPAC digitized pKa	1	0	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	Cc1ccc2ccc3c(C)nccc3c2n1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
2.15	IUPAC digitized pKa	2	1	Cc1ccc2ccc3c(C)[nH+]ccc3c2[nH+]1	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
4.9	IUPAC digitized pKa	1	0	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	Cc1ccc2ccc3c(C)nccc3c2n1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
2.0	IUPAC digitized pKa	2	1	Cc1ccc2ccc3c(C)[nH+]ccc3c2[nH+]1	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
4.75	IUPAC digitized pKa	1	0	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	Cc1ccc2ccc3c(C)nccc3c2n1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
1.85	IUPAC digitized pKa	2	1	Cc1ccc2ccc3c(C)[nH+]ccc3c2[nH+]1	Cc1ccc2ccc3c(C)[nH+]ccc3c2n1,Cc1ccc2ccc3c(C)nccc3c2[nH+]1	mol5070	Cc1ccc2ccc3c(C)nccc3c2n1
7.06	IUPAC digitized pKa	1	0	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)[nH+]ccc12,Cc1[nH+]c2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	mol5071	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12
6.9	IUPAC digitized pKa	1	0	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)[nH+]ccc12,Cc1[nH+]c2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	mol5071	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12
6.85	IUPAC digitized pKa	1	0	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)[nH+]ccc12,Cc1[nH+]c2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	mol5071	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12
6.7	IUPAC digitized pKa	1	0	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)[nH+]ccc12,Cc1[nH+]c2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12	mol5071	Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12
5.15	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
3.2	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
5.05	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
3.0	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
4.95	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
2.85	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
4.85	IUPAC digitized pKa	1	0	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
2.75	IUPAC digitized pKa	2	1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2[nH+]1	Cc1cc(C)c2c(C)cc3c(C)[nH+]ccc3c2n1,Cc1cc(C)c2c(C)cc3c(C)nccc3c2[nH+]1	mol5072	Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1
4.01	IUPAC digitized pKa	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.03	Datawarrior	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.0300002	OCHEM	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
4.03000020980835	QSARToolbox	1	0	Brc1cc[nH+]c2c1ccc1cccnc12,Brc1ccnc2c1ccc1ccc[nH+]c12	Brc1ccnc2c1ccc1cccnc12	mol5074	Brc1ccnc2c1ccc1cccnc12
3.97	IUPAC digitized pKa	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
3.99	Datawarrior	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
3.99000000953674	QSARToolbox	1	0	Clc1c[nH+]c2c(ccc3cccnc32)c1,Clc1cnc2c(ccc3ccc[nH+]c32)c1	Clc1cnc2c(ccc3cccnc32)c1	mol5075	Clc1cnc2c(ccc3cccnc32)c1
4.3	IUPAC digitized pKa	1	0	Clc1ccnc2c1ccc1ccc[nH+]c12,Clc1cc[nH+]c2c1ccc1cccnc12	Clc1ccnc2c1ccc1cccnc12	mol5076	Clc1ccnc2c1ccc1cccnc12
4.24	IUPAC digitized pKa	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.18	IUPAC digitized pKa	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.22	Datawarrior	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.2199998	OCHEM	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.17999982833862	QSARToolbox	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.26000022888184	QSARToolbox	1	0	Clc1cc2cccnc2c2[nH+]cccc12,Clc1cc2ccc[nH+]c2c2ncccc12	Clc1cc2cccnc2c2ncccc12	mol5077	Clc1cc2cccnc2c2ncccc12
4.53	IUPAC digitized pKa	1	0	Cc1cc(Cl)c2ccc3ccc[nH+]c3c2n1,Cc1cc(Cl)c2ccc3cccnc3c2[nH+]1	Cc1cc(Cl)c2ccc3cccnc3c2n1	mol5078	Cc1cc(Cl)c2ccc3cccnc3c2n1
3.56	IUPAC digitized pKa	1	0	N#Cc1cc[nH+]c2c1ccc1cccnc12,N#Cc1ccnc2c1ccc1ccc[nH+]c12	N#Cc1ccnc2c1ccc1cccnc12	mol5079	N#Cc1ccnc2c1ccc1cccnc12
3.88	IUPAC digitized pKa	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
3.9	Datawarrior	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
3.9000001	OCHEM	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
3.90000009536743	QSARToolbox	1	0	Brc1cnc2c(ccc3cc(Br)c[nH+]c32)c1	Brc1cnc2c(ccc3cc(Br)cnc32)c1	mol5080	Brc1cnc2c(ccc3cc(Br)cnc32)c1
3.01	IUPAC digitized pKa	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
3.03	Datawarrior	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
3.02999997138977	QSARToolbox	1	0	Clc1ccnc2c1ccc1c(Cl)cc[nH+]c12	Clc1ccnc2c1ccc1c(Cl)ccnc12	mol5081	Clc1ccnc2c1ccc1c(Cl)ccnc12
3.45	IUPAC digitized pKa	1	0	Clc1c(Cl)c2ccc[nH+]c2c2ncccc12	Clc1c(Cl)c2cccnc2c2ncccc12	mol5082	Clc1c(Cl)c2cccnc2c2ncccc12
3.47000002861023	QSARToolbox	1	0	Clc1c(Cl)c2ccc[nH+]c2c2ncccc12	Clc1c(Cl)c2cccnc2c2ncccc12	mol5082	Clc1c(Cl)c2cccnc2c2ncccc12
3.47	AttenGpKa training set	1	0	Clc1c(Cl)c2ccc[nH+]c2c2ncccc12	Clc1c(Cl)c2cccnc2c2ncccc12	mol5082	Clc1c(Cl)c2cccnc2c2ncccc12
5.58	IUPAC digitized pKa	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
5.6	Datawarrior	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
5.5999999	OCHEM	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
5.59999990463257	QSARToolbox	1	0	CCc1ccnc2c1ccc1c(CC)cc[nH+]c12	CCc1ccnc2c1ccc1c(CC)ccnc12	mol5083	CCc1ccnc2c1ccc1c(CC)ccnc12
6.43	IUPAC digitized pKa	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
6.45	Datawarrior	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
6.4499998	OCHEM	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
6.44999980926514	QSARToolbox	1	0	COc1ccnc2c1ccc1c(OC)cc[nH+]c12	COc1ccnc2c1ccc1c(OC)ccnc12	mol5084	COc1ccnc2c1ccc1c(OC)ccnc12
4.4	IUPAC digitized pKa	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
4.42000007629395	QSARToolbox	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
4.42	AttenGpKa training set	2	1	COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12	COc1c(OC)c2ccc[nH+]c2c2ncccc12	mol5085	COc1c(OC)c2cccnc2c2ncccc12
5.94	IUPAC digitized pKa	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
5.96	Datawarrior	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
5.96000003814697	QSARToolbox	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
5.95	AttenGpKa training set	1	0	Cc1cc(C)c2ccc3ccc[nH+]c3c2n1,Cc1cc(C)c2ccc3cccnc3c2[nH+]1	Cc1cc(C)c2ccc3cccnc3c2n1	mol5086	Cc1cc(C)c2ccc3cccnc3c2n1
6.15	IUPAC digitized pKa	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
5.85	IUPAC digitized pKa	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
6.1500001	OCHEM	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
6.15000009536743	QSARToolbox	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
5.955	AttenGpKa training set	1	0	Cc1ccc2ccc3ccc(C)[nH+]c3c2n1	Cc1ccc2ccc3ccc(C)nc3c2n1	mol5087	Cc1ccc2ccc3ccc(C)nc3c2n1
5.6	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.62	Datawarrior	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.6199999	OCHEM	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.61999988555908	QSARToolbox	1	0	Cc1cnc2c(ccc3ccc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3cccnc32)c1C	Cc1cnc2c(ccc3cccnc32)c1C	mol5088	Cc1cnc2c(ccc3cccnc32)c1C
5.55	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.57	Datawarrior	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.5700002	OCHEM	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.57000017166138	QSARToolbox	1	0	Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1,Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1	Cc1cnc2c(ccc3c(C)ccnc32)c1	mol5089	Cc1cnc2c(ccc3c(C)ccnc32)c1
5.21	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.23	Datawarrior	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.23000001907349	QSARToolbox	1	0	Cc1cnc2c(ccc3cc(C)c[nH+]c32)c1	Cc1cnc2c(ccc3cc(C)cnc32)c1	mol5090	Cc1cnc2c(ccc3cc(C)cnc32)c1
5.69	IUPAC digitized pKa	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
5.71	Datawarrior	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
5.71000003814697	QSARToolbox	1	0	Cc1ccnc2c1cc(C)c1ccc[nH+]c12,Cc1cc2c(C)cc[nH+]c2c2ncccc12	Cc1cc2c(C)ccnc2c2ncccc12	mol5091	Cc1cc2c(C)ccnc2c2ncccc12
5.94	IUPAC digitized pKa	1	0	Cc1ccnc2c1ccc1c(C)cc[nH+]c12	Cc1ccnc2c1ccc1c(C)ccnc12	mol5092	Cc1ccnc2c1ccc1c(C)ccnc12
5.9400001	OCHEM	1	0	Cc1ccnc2c1ccc1c(C)cc[nH+]c12	Cc1ccnc2c1ccc1c(C)ccnc12	mol5092	Cc1ccnc2c1ccc1c(C)ccnc12
5.94000005722046	QSARToolbox	1	0	Cc1ccnc2c1ccc1c(C)cc[nH+]c12	Cc1ccnc2c1ccc1c(C)ccnc12	mol5092	Cc1ccnc2c1ccc1c(C)ccnc12
5.32	IUPAC digitized pKa	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
5.34	Datawarrior	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
5.3400002	OCHEM	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
5.34000015258789	QSARToolbox	1	0	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)cc[nH+]c23)cc1	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1	mol5093	c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1
4.67	IUPAC digitized pKa	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.69	Datawarrior	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.6900001	OCHEM	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.69000005722046	QSARToolbox	1	0	c1ccc(-c2ccnc3c2cc(-c2ccccc2)c2ccc[nH+]c23)cc1,c1ccc(-c2cc3c(-c4ccccc4)cc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1	mol5094	c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1
4.82	IUPAC digitized pKa	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.84	Datawarrior	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.8400002	OCHEM	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.84000015258789	QSARToolbox	1	0	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1	mol5095	c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
4.96	IUPAC digitized pKa	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
4.98	Datawarrior	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
4.98000001907349	QSARToolbox	1	0	CCc1c[nH+]c2c(ccc3cccnc32)c1,CCc1cnc2c(ccc3ccc[nH+]c32)c1	CCc1cnc2c(ccc3cccnc32)c1	mol5096	CCc1cnc2c(ccc3cccnc32)c1
5.42	IUPAC digitized pKa	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
5.44	Datawarrior	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
5.4400001	OCHEM	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
5.44000005722046	QSARToolbox	1	0	CCc1ccnc2c1ccc1ccc[nH+]c12,CCc1cc[nH+]c2c1ccc1cccnc12	CCc1ccnc2c1ccc1cccnc12	mol5097	CCc1ccnc2c1ccc1cccnc12
2.17	IUPAC digitized pKa	2	1	Oc1cc[nH+]c2c1ccc1ccc[nH+]c12	[O-]c1cc[nH+]c2c1ccc1ccc[nH+]c12,Oc1cc[nH+]c2c1ccc1cccnc12,Oc1ccnc2c1ccc1ccc[nH+]c12	mol5098	Oc1ccnc2c1ccc1cccnc12
5.42	IUPAC digitized pKa	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.45	IUPAC digitized pKa	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.39	IUPAC digitized pKa	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.36	Datawarrior	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.3600001	OCHEM	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.30000019073486	QSARToolbox	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
5.42000007629395	QSARToolbox	1	0	Cc1ccc2ccc3cccnc3c2[nH+]1,Cc1ccc2ccc3ccc[nH+]c3c2n1	Cc1ccc2ccc3cccnc3c2n1	mol5099	Cc1ccc2ccc3cccnc3c2n1
4.98	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
5.0	Datawarrior	1	0	Cc1c[nH+]c2c(ccc3cccnc32)c1,Cc1cnc2c(ccc3ccc[nH+]c32)c1	Cc1cnc2c(ccc3cccnc32)c1	mol5100	Cc1cnc2c(ccc3cccnc32)c1
5.26	IUPAC digitized pKa	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.21	IUPAC digitized pKa	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.28	IUPAC digitized pKa	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.2600002	OCHEM	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
5.26000022888184	QSARToolbox	1	0	Cc1cc2ccc[nH+]c2c2ncccc12,Cc1cc2cccnc2c2[nH+]cccc12	Cc1cc2cccnc2c2ncccc12	mol5101	Cc1cc2cccnc2c2ncccc12
3.55	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.33	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.32999992370605	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.23000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.21	AttenGpKa training set	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
4.88	IUPAC digitized pKa	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.9	Datawarrior	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.9000001	OCHEM	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.90000009536743	QSARToolbox	1	0	c1ccc(-c2ccc3ccc4ccc[nH+]c4c3n2)cc1,c1ccc(-c2ccc3ccc4cccnc4c3[nH+]2)cc1	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1	mol5103	c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
4.8	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1,c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1	mol5104	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
4.82	Datawarrior	1	0	c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1,c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1	mol5104	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
4.8200002	OCHEM	1	0	c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1,c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1	mol5104	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
4.82000017166138	QSARToolbox	1	0	c1ccc(-c2c[nH+]c3c(ccc4cccnc43)c2)cc1,c1ccc(-c2cnc3c(ccc4ccc[nH+]c43)c2)cc1	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1	mol5104	c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1
4.88	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.9	Datawarrior	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.9000001	OCHEM	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.90000009536743	QSARToolbox	1	0	c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1,c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1	mol5105	c1ccc(-c2ccnc3c2ccc2cccnc23)cc1
4.7	IUPAC digitized pKa	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
4.78	IUPAC digitized pKa	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
4.72	Datawarrior	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
4.7199998	OCHEM	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
4.71999979019165	QSARToolbox	1	0	c1ccc(-c2cc3cccnc3c3[nH+]cccc23)cc1,c1ccc(-c2cc3ccc[nH+]c3c3ncccc23)cc1	c1ccc(-c2cc3cccnc3c3ncccc23)cc1	mol5106	c1ccc(-c2cc3cccnc3c3ncccc23)cc1
5.43	IUPAC digitized pKa	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.45	Datawarrior	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.4499998	OCHEM	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
5.44999980926514	QSARToolbox	1	0	CCCc1ccnc2c1ccc1ccc[nH+]c12,CCCc1cc[nH+]c2c1ccc1cccnc12	CCCc1ccnc2c1ccc1cccnc12	mol5107	CCCc1ccnc2c1ccc1cccnc12
6.48	IUPAC digitized pKa	1	0	Cc1cc(C)c2ccc3c(C)cc(C)[nH+]c3c2n1	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1	mol5108	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1
6.5	Datawarrior	1	0	Cc1cc(C)c2ccc3c(C)cc(C)[nH+]c3c2n1	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1	mol5108	Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1
6.43	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C,Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C	mol5109	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
6.45	Datawarrior	1	0	Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C,Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C	mol5109	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
6.4499998	OCHEM	1	0	Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C,Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C	mol5109	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
6.44999980926514	QSARToolbox	1	0	Cc1c[nH+]c2c(cc(C)c3c(C)ccnc32)c1C,Cc1cnc2c(cc(C)c3c(C)cc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C	mol5109	Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C
6.05	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.07	Datawarrior	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.0700002	OCHEM	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.07000017166138	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)c(C)c[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)c(C)cnc12	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12	mol5110	Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12
6.29	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3c(C)c(C)c[nH+]c32)c1C	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C	mol5111	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
6.31	Datawarrior	1	0	Cc1cnc2c(ccc3c(C)c(C)c[nH+]c32)c1C	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C	mol5111	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
6.3099999	OCHEM	1	0	Cc1cnc2c(ccc3c(C)c(C)c[nH+]c32)c1C	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C	mol5111	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
6.30999994277954	QSARToolbox	1	0	Cc1cnc2c(ccc3c(C)c(C)c[nH+]c32)c1C	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C	mol5111	Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
5.52	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12	mol5112	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12
5.54	Datawarrior	1	0	Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12	mol5112	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12
5.53999996185303	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)c(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12	mol5112	Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12
5.91	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.93	Datawarrior	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.9299998	OCHEM	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.92999982833862	QSARToolbox	1	0	Cc1c[nH+]c2c(cc(C)c3cccnc32)c1C,Cc1cnc2c(cc(C)c3ccc[nH+]c32)c1C	Cc1cnc2c(cc(C)c3cccnc32)c1C	mol5113	Cc1cnc2c(cc(C)c3cccnc32)c1C
5.97	IUPAC digitized pKa	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.99	Datawarrior	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.9899998	OCHEM	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.98999977111816	QSARToolbox	1	0	Cc1cnc2c(ccc3c(C)cc[nH+]c32)c1C,Cc1c[nH+]c2c(ccc3c(C)ccnc32)c1C	Cc1cnc2c(ccc3c(C)ccnc32)c1C	mol5114	Cc1cnc2c(ccc3c(C)ccnc32)c1C
5.32	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12	Cc1cnc2c(c1)c(C)c(C)c1cccnc12	mol5115	Cc1cnc2c(c1)c(C)c(C)c1cccnc12
5.34	Datawarrior	1	0	Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12	Cc1cnc2c(c1)c(C)c(C)c1cccnc12	mol5115	Cc1cnc2c(c1)c(C)c(C)c1cccnc12
5.3400002	OCHEM	1	0	Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12	Cc1cnc2c(c1)c(C)c(C)c1cccnc12	mol5115	Cc1cnc2c(c1)c(C)c(C)c1cccnc12
5.34000015258789	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)c(C)c1ccc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)c(C)c1cccnc12	Cc1cnc2c(c1)c(C)c(C)c1cccnc12	mol5115	Cc1cnc2c(c1)c(C)c(C)c1cccnc12
5.88	IUPAC digitized pKa	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.9	Datawarrior	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.9000001	OCHEM	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.90000009536743	QSARToolbox	1	0	Cc1cnc2c(c1)c(C)cc1c(C)cc[nH+]c12,Cc1c[nH+]c2c(c1)c(C)cc1c(C)ccnc12	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12	mol5116	Cc1cnc2c(c1)c(C)cc1c(C)ccnc12
5.25	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(c1)cc(C)c1cc(C)cnc12,Cc1cnc2c(c1)cc(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12	mol5117	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12
5.27	Datawarrior	1	0	Cc1c[nH+]c2c(c1)cc(C)c1cc(C)cnc12,Cc1cnc2c(c1)cc(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12	mol5117	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12
5.26999998092651	QSARToolbox	1	0	Cc1c[nH+]c2c(c1)cc(C)c1cc(C)cnc12,Cc1cnc2c(c1)cc(C)c1cc(C)c[nH+]c12	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12	mol5117	Cc1cnc2c(c1)cc(C)c1cc(C)cnc12
7.3	IUPAC digitized pKa	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
7.3000002	OCHEM	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
7.30000019073486	QSARToolbox	1	0	Nc1cc[nH+]c2ccc3ncccc3c12,Nc1ccnc2ccc3[nH+]cccc3c12,[NH3+]c1ccnc2ccc3ncccc3c12	Nc1ccnc2ccc3ncccc3c12	mol5119	Nc1ccnc2ccc3ncccc3c12
1.19	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.21	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
-4.3	IUPAC digitized pKa	2	1	c1ccc2[nH+]c3ccccc3[nH+]c2c1	c1ccc2[nH+]c3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.31	Datawarrior	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.3099999	OCHEM	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
0.9	OCHEM	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.23000001907349	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.19000005722046	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.21000003814697	QSARToolbox	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
-4.30000019073486	QSARToolbox	2	1	c1ccc2[nH+]c3ccccc3[nH+]c2c1	c1ccc2[nH+]c3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
1.23	AttenGpKa training set	1	0	c1ccc2[nH+]c3ccccc3nc2c1	c1ccc2nc3ccccc3nc2c1	mol5120	c1ccc2nc3ccccc3nc2c1
4.71	IUPAC digitized pKa	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
4.52	Datawarrior	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
4.75	QSARToolbox	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
4.71000003814697	QSARToolbox	1	0	[NH3+]c1ccc2nc3ccccc3nc2c1,Nc1ccc2[nH+]c3ccccc3nc2c1,Nc1ccc2nc3ccccc3[nH+]c2c1	Nc1ccc2nc3ccccc3nc2c1	mol5121	Nc1ccc2nc3ccccc3nc2c1
4.59	IUPAC digitized pKa	1	0	Nc1ccc2nc3cc([NH3+])ccc3nc2c1,Nc1ccc2[nH+]c3cc(N)ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3nc2c1	mol5123	Nc1ccc2nc3cc(N)ccc3nc2c1
4.29	OCHEM	1	0	Nc1ccc2nc3cc([NH3+])ccc3nc2c1,Nc1ccc2[nH+]c3cc(N)ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3nc2c1	mol5123	Nc1ccc2nc3cc(N)ccc3nc2c1
4.63	AttenGpKa training set	1	0	Nc1ccc2nc3cc([NH3+])ccc3nc2c1,Nc1ccc2[nH+]c3cc(N)ccc3nc2c1	Nc1ccc2nc3cc(N)ccc3nc2c1	mol5123	Nc1ccc2nc3cc(N)ccc3nc2c1
4.85	IUPAC digitized pKa	1	0	Cn1c2cccc(=O)c-2[nH+]c2ccccc21	Cn1c2cccc(=O)c-2nc2ccccc21	mol5124	Cn1c2cccc(=O)c-2nc2ccccc21
4.84999990463257	QSARToolbox	1	0	Cn1c2cccc(=O)c-2[nH+]c2ccccc21	Cn1c2cccc(=O)c-2nc2ccccc21	mol5124	Cn1c2cccc(=O)c-2nc2ccccc21
3.0	IUPAC digitized pKa	1	0	Cn1c2cc(=O)ccc-2[nH+]c2ccccc21	Cn1c2cc(=O)ccc-2nc2ccccc21	mol5125	Cn1c2cc(=O)ccc-2nc2ccccc21
3.05	IUPAC digitized pKa	1	0	Cn1c2cc(=O)ccc-2[nH+]c2ccccc21	Cn1c2cc(=O)ccc-2nc2ccccc21	mol5125	Cn1c2cc(=O)ccc-2nc2ccccc21
1.61	IUPAC digitized pKa	1	0	Oc1cccc2nc3ccccc3[nH+]c12,[O-]c1cccc2[nH+]c3ccccc3[nH+]c12,Oc1cccc2[nH+]c3ccccc3nc12	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
8.33	IUPAC digitized pKa	0	-1	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	[O-]c1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
1.44	AttenGpKa training set	1	0	Oc1cccc2nc3ccccc3[nH+]c12,[O-]c1cccc2[nH+]c3ccccc3[nH+]c12,Oc1cccc2[nH+]c3ccccc3nc12	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
8.5	AttenGpKa training set	0	-1	[O-]c1cccc2[nH+]c3ccccc3nc12,[O-]c1cccc2nc3ccccc3[nH+]c12,Oc1cccc2nc3ccccc3nc12	[O-]c1cccc2nc3ccccc3nc12	mol5126	Oc1cccc2nc3ccccc3nc12
2.47	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
7.24	IUPAC digitized pKa	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.39	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.31	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.23	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.6	IUPAC digitized pKa	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
7.5	IUPAC digitized pKa	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
7.45	Datawarrior	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
7.4499998	OCHEM	0	-1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	[O-]c1ccc2nc3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
2.5999999	OCHEM	1	0	Oc1ccc2[nH+]c3ccccc3nc2c1,Oc1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3[nH+]c2c1	Oc1ccc2nc3ccccc3nc2c1,[O-]c1ccc2nc3ccccc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccccc3nc2c1	mol5127	Oc1ccc2nc3ccccc3nc2c1
9.3	IUPAC digitized pKa	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.22	IUPAC digitized pKa	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.25	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.2	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.24	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.7	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
6.4	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.54	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.36	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.41	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.19	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.22000026702881	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.47000026702881	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.57999992370606	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.77999973297119	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
8.6899995803833	QSARToolbox	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.285	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2Sc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21	mol90	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
9.57	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21	mol5130	CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
9.6	AttenGpKa training set	1	0	CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21	mol5130	CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
9.02	IUPAC digitized pKa	1	0	CC[C@@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,CC[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	CC[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol5131	CCC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.66	IUPAC digitized pKa	1	0	C[NH+](C)CCN1c2ccccc2Sc2ccccc21,CN(C)CC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCN1c2ccccc2Sc2ccccc21	mol5132	CN(C)CCN1c2ccccc2Sc2ccccc21
8.91	IUPAC digitized pKa	1	0	C[C@@H](C[NH+](C)C)N1c2ccccc2Sc2ccccc21,C[C@@H](CN(C)C)[NH+]1c2ccccc2Sc2ccccc21	C[C@@H](CN(C)C)N1c2ccccc2Sc2ccccc21	mol5133	CC(CN(C)C)N1c2ccccc2Sc2ccccc21
9.61	IUPAC digitized pKa	1	0	C[C@H]([C@H](C)[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H]([C@H](C)N1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H]([C@H](C)N1c2ccccc2Sc2ccccc21)N(C)C	mol5134	CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C
9.11	IUPAC digitized pKa	1	0	CN(C)C(C)(C)C[NH+]1c2ccccc2Sc2ccccc21,C[NH+](C)C(C)(C)CN1c2ccccc2Sc2ccccc21	CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21	mol5135	CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21
9.01	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.65	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.1	IUPAC digitized pKa	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.0	OCHEM	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.7	OCHEM	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.6499996	OCHEM	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.6	OCHEM	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
6.5	OCHEM	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.89	Baltruschat ChEMBL	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.64999961853027	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
7.90999984741211	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.06999969482422	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
8.85999965667725	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
7.98000001907349	QSARToolbox	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol82	CC(CN1c2ccccc2Sc2ccccc21)N(C)C
9.52	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.4	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.28	OCHEM	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.34	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.42	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.0	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
8.92000007629395	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
9.485	AttenGpKa training set	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccccc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccccc21	CN(C)CCCN1c2ccccc2Sc2ccccc21	mol136	CN(C)CCCN1c2ccccc2Sc2ccccc21
8.96	IUPAC digitized pKa	1	0	c1ccc2c(c1)Sc1ccccc1[NH+]2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CC[NH+]1CCCC1	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1	mol2531	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
8.91	IUPAC digitized pKa	1	0	c1ccc2c(c1)Sc1ccccc1[NH+]2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CC[NH+]1CCCC1	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1	mol2531	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
9.7	Hunt	1	0	c1ccc2c(c1)Sc1ccccc1[NH+]2CCN1CCCC1,c1ccc2c(c1)Sc1ccccc1N2CC[NH+]1CCCC1	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1	mol2531	c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
5.18	IUPAC digitized pKa	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
6.3	IUPAC digitized pKa	1	0	C1N2CN3CN1C[NH+](C2)C3	C1N2CN3CN1CN(C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.95	Datawarrior	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
-1.7	Datawarrior	4	3	C1[NH+]2C[NH+]3C[NH+]1C[NH+](C2)C3	C1N2C[NH+]3C[NH+]1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.9499998	OCHEM	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
8.86999988555908	QSARToolbox	1	0	C1N2CN3CN1C[NH+](C2)C3	C1N2CN3CN1CN(C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
4.84999990463257	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.13000011444092	QSARToolbox	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
5.13	AttenGpKa training set	2	1	C1N2C[NH+]3CN1C[NH+](C2)C3	C1N2CN3CN1C[NH+](C2)C3	mol5137	C1N2CN3CN1CN(C2)C3
9.8	IUPAC digitized pKa	0	-1	CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21	CCN(CC)CCCn1c2nc(=O)[n-]c(=O)c-2nc2cc(Cl)ccc21	mol5138	CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21
9.0	IUPAC digitized pKa	1	0	O=c1[nH]c(=O)c2nc3ccc(Cl)cc3n(CCCN3CCCCC3)c-2[nH+]1,O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3[nH+]c-2c(=O)[nH]1,O=c1nc2n(CCC[NH+]3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1	O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1	mol5139	O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1
8.0	IUPAC digitized pKa	1	0	CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2[nH+]c2cc(Cl)c(Cl)cc21,CCCCN(CCCC)CCCn1c2[nH+]c(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCCC[NH+](CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5140	CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
9.7	IUPAC digitized pKa	0	-1	CCN(CC)CCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	CCN(CC)CCCCn1c2nc(=O)[n-]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5141	CCN(CC)CCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
7.7	IUPAC digitized pKa	1	0	CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2[nH+]c2cc(Cl)c(Cl)cc21,CC[NH+](CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCN(CC)CCn1c2[nH+]c(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5142	CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
9.6	IUPAC digitized pKa	1	0	CCN(CC)CC[C@H](C)Cn1c2[nH+]c(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CC[NH+](CC)CC[C@H](C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCN(CC)CC[C@H](C)Cn1c2nc(=O)[nH]c(=O)c-2[nH+]c2cc(Cl)c(Cl)cc21	CCN(CC)CC[C@H](C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5143	CCN(CC)CCC(C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
9.6	IUPAC digitized pKa	0	-1	CCN(CC)CCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	CCN(CC)CCCCCn1c2nc(=O)[n-]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5144	CCN(CC)CCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
9.1	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCN(CC)CCCn1c2[nH+]c(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2[nH+]c2cc(Cl)c(Cl)cc21	CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5145	CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21
9.7	IUPAC digitized pKa	1	0	CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2[nH+]c2cc(Cl)c(Cl)cc21,CC[NH+](CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21,CCN(CC)CCCn1c2[nH+]c(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21	CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21	mol5146	CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21
8.9	IUPAC digitized pKa	1	0	O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3[nH+]c-2c(=O)[nH]1,O=c1nc2n(CCC[NH+]3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1,O=c1[nH]c(=O)c2nc3cc(Cl)c(Cl)cc3n(CCCN3CCCCC3)c-2[nH+]1	O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1	mol5147	O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1
7.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.42	Datawarrior	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.4200001	OCHEM	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.42000007629395	QSARToolbox	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc2cc3c(ccc4ccccc43)nc2c1,Nc1ccc2cc3c(ccc4ccccc43)[nH+]c2c1	Nc1ccc2cc3c(ccc4ccccc43)nc2c1	mol5149	Nc1ccc2cc3c(ccc4ccccc43)nc2c1
7.28	IUPAC digitized pKa	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
7.31	Datawarrior	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
7.3099999	OCHEM	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
7.30999994277954	QSARToolbox	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
7.28000020980835	QSARToolbox	1	0	CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1,C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1	mol5150	CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1
6.68	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
6.72	Datawarrior	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
6.7199998	OCHEM	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
6.71999979019165	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
6.67999982833862	QSARToolbox	1	0	[NH3+]c1ccc2cc3ccc4ccccc4c3nc2c1,Nc1ccc2cc3ccc4ccccc4c3[nH+]c2c1	Nc1ccc2cc3ccc4ccccc4c3nc2c1	mol5151	Nc1ccc2cc3ccc4ccccc4c3nc2c1
8.35	IUPAC digitized pKa	1	0	CC[NH+]1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC	CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC	mol5153	CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
9.4	IUPAC digitized pKa	1	0	C=C1CC[NH+]2CC[C@@H](O)[C@@H]12	C=C1CCN2CC[C@@H](O)[C@@H]12	mol5155	C=C1CCN2CC[C@@H](O)C12
7.2	IUPAC digitized pKa	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
8.92	IUPAC digitized pKa	0	-1	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
7.58	OCHEM	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
7.17000007629395	QSARToolbox	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
7.0	AttenGpKa training set	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol1984	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
7.72	IUPAC digitized pKa	1	0	C=C(C(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1	mol5156	C=C(C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1
9.07	IUPAC digitized pKa	0	-1	CN1CCC=C(C(=O)O)C1,C[NH+]1CCC=C(C(=O)[O-])C1	CN1CCC=C(C(=O)[O-])C1	mol5157	CN1CCC=C(C(=O)O)C1
9.0699997	OCHEM	0	-1	CN1CCC=C(C(=O)O)C1,C[NH+]1CCC=C(C(=O)[O-])C1	CN1CCC=C(C(=O)[O-])C1	mol5157	CN1CCC=C(C(=O)O)C1
9.06999969482422	QSARToolbox	0	-1	CN1CCC=C(C(=O)O)C1,C[NH+]1CCC=C(C(=O)[O-])C1	CN1CCC=C(C(=O)[O-])C1	mol5157	CN1CCC=C(C(=O)O)C1
7.64	IUPAC digitized pKa	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.41	IUPAC digitized pKa	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.55	Datawarrior	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.16	Organic Oxygen Acids and Nitrogen Bases	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.8	OCHEM	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.5500002	OCHEM	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
6.84000015258789	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.69999980926514	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.80000019073486	QSARToolbox	1	0	COC(=O)C1=CCC[NH+](C)C1	COC(=O)C1=CCCN(C)C1	mol1846	COC(=O)C1=CCCN(C)C1
7.63	IUPAC digitized pKa	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
7.51	IUPAC digitized pKa	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
7.63000011444092	QSARToolbox	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
7.51000022888184	QSARToolbox	1	0	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32	mol5158	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
9.85	IUPAC digitized pKa	0	-1	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol139	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
10.2	IUPAC digitized pKa	0	-1	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol139	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
9.84	OCHEM	0	-1	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol139	CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
11.8	IUPAC digitized pKa	0	-1	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	mol5159	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
11.7399997711182	QSARToolbox	0	-1	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	mol5159	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
11.7200002670288	QSARToolbox	0	-1	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C2	mol5159	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2
1.22	IUPAC digitized pKa	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
-0.1	IUPAC digitized pKa	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.0	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.6	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
3.6	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.61	AttenGpKa training set	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
9.05	IUPAC digitized pKa	1	0	C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](C[NH+]7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	mol5164	C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O
3.58	IUPAC digitized pKa	1	0	C[NH+]1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3	CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3	mol5165	CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3
8.4	IUPAC digitized pKa	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
4.17	IUPAC digitized pKa	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
10.0299997329712	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.53999996185303	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
5.80000019073486	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.40999984741211	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
10.0500001907349	QSARToolbox	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol5166	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
8.35	IUPAC digitized pKa	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
4.28	IUPAC digitized pKa	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
8.15	IUPAC digitized pKa	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
4.04	IUPAC digitized pKa	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
5.94000005722046	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
6.98999977111816	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
8.64999961853027	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.92000007629395	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.90999984741211	QSARToolbox	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
5.84999990463257	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12	mol5167	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
8.61	IUPAC digitized pKa	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.39	IUPAC digitized pKa	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.7	OCHEM	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.66	OCHEM	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
5.32999992370606	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
5.61999988555908	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.80000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
4.67999982833862	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.52000045776367	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.8100004196167	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol5168	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
8.15	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.25	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.04	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.17	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.21	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.05	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.2	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.22	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.4	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.9	Baltruschat ChEMBL	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
9.48	Baltruschat ChEMBL	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
6.05000019073486	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.22000026702881	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
5.92000007629395	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
6.09999990463257	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
5.78999996185303	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.03999996185303	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.1	Jensen	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol66	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
1.85	IUPAC digitized pKa	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=[OH+])CC2	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	mol5169	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
7.63	IUPAC digitized pKa	1	0	""	""	mol5170	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12
8.45	IUPAC digitized pKa	1	0	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
8.48	IUPAC digitized pKa	1	0	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
2.7	IUPAC digitized pKa	2	1	CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
8.46	OCHEM	1	0	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol5172	CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32
9.51	IUPAC digitized pKa	0	-1	Cc1ccn2c1[C@H](O)CC2	Cc1ccn2c1[C@H]([O-])CC2,Cc1ccn2c1[C-](O)CC2	mol5173	Cc1ccn2c1[C@H](O)CC2
8.75	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.71	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
5.25	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.68000030517578	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5174	COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
9.35	IUPAC digitized pKa	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
8.94	Datawarrior	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
4.65000009536743	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
8.55000019073486	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5	mol5175	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5
8.3	IUPAC digitized pKa	1	0	C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5176	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.30000019073486	QSARToolbox	1	0	C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5176	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.2	AttenGpKa training set	1	0	C[NH+]1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5176	CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
7.07	IUPAC digitized pKa	1	0	CN1C=CC[C@H]1c1ccc[nH+]c1,C[NH+]1C=CC[C@H]1c1cccnc1	CN1C=CC[C@H]1c1cccnc1	mol5177	CN1C=CCC1c1cccnc1
10.91	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.15	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.0	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
2.8	IUPAC digitized pKa	1	0	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.1199998855591	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
10.2700004577637	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.2200002670288	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
9.16	IUPAC digitized pKa	1	0	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C	mol5179	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
8.43	IUPAC digitized pKa	1	0	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
7.56	IUPAC digitized pKa	2	1	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
8.22	IUPAC digitized pKa	1	0	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
6.865	AttenGpKa training set	2	1	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
8.52	AttenGpKa training set	2	1	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21,CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21	mol5180	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
7.32	IUPAC digitized pKa	1	0	C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5182	C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.73	IUPAC digitized pKa	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.8	IUPAC digitized pKa	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.78999996185303	QSARToolbox	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.80000019073486	QSARToolbox	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol5181	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
8.08	IUPAC digitized pKa	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.03	Datawarrior	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
8.19999980926514	QSARToolbox	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.88	AttenGpKa training set	1	0	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5183	CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
9.35	IUPAC digitized pKa	1	0	C[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1	C[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1	mol5185	CC1CC(OC(=O)c2ccccc2)CC(C)(C)N1
8.9700003	OCHEM	1	0	C[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1	C[C@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1	mol5185	CC1CC(OC(=O)c2ccccc2)CC(C)(C)N1
8.6	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	mol145	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
8.53	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	mol145	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
9.1	OCHEM	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	mol145	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
5.40000009536743	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	mol145	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
9.79	IUPAC digitized pKa	0	-1	""	""	mol5186	C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(O)=Nc4ccccc41)[C@@H]32
7.61	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
13.46	Datawarrior	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.73	Datawarrior	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.5	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.76000022888184	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.59000015258789	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
6.15999984741211	QSARToolbox	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
12.5	QSARToolbox	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
8.0	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc12	COc1ccc2c(c1)[nH]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
14.5	AttenGpKa training set	0	-1	COc1ccc2c(c1)[nH]c1c(C)nccc12	COc1ccc2c(c1)[n-]c1c(C)nccc12	mol5187	COc1ccc2c(c1)[nH]c1c(C)nccc12
7.86	IUPAC digitized pKa	1	0	Cc1[nH]ccc2c1[nH]c1cc(=[OH+])ccc12	Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12	mol5188	Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
9.51	IUPAC digitized pKa	0	-1	Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12	Cc1[n-]ccc2c1[nH]c1cc(=O)ccc12,Cc1[nH]ccc2c1[n-]c1cc(=O)ccc12	mol5188	Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
11.4	IUPAC digitized pKa	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.44	Datawarrior	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.4399995803833	QSARToolbox	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
11.48	AttenGpKa training set	1	0	C[C@H]1CC[NH+]2CCC[C@@H]12	C[C@H]1CCN2CCC[C@@H]12	mol5189	C[C@H]1CCN2CCC[C@@H]12
7.6	IUPAC digitized pKa	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.96	OCHEM	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.95	Baltruschat ChEMBL	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.82999992370606	QSARToolbox	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
6.40000009536743	QSARToolbox	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
7.8	AttenGpKa training set	1	0	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol5190	CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
9.7	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2	mol5191	CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
9.6099997	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2	mol5191	CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
6.63	IUPAC digitized pKa	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CC[NH+]1C)OCO3	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3	mol5192	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
11.58	IUPAC digitized pKa	1	0	C[NH+]1CCc2cc3c(cc2[C@H]1O)OCO3	CN1CCc2cc3c(cc2[C@H]1O)OCO3	mol5193	CN1CCc2cc3c(cc2C1O)OCO3
11.3800001144409	QSARToolbox	1	0	C[NH+]1CCc2cc3c(cc2[C@H]1O)OCO3	CN1CCc2cc3c(cc2[C@H]1O)OCO3	mol5193	CN1CCc2cc3c(cc2C1O)OCO3
8.87	IUPAC digitized pKa	1	0	CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol2590	CC[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.1	Jensen	1	0	CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol2590	CC[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.1	Jensen	2	1	CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol2590	CC[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
7.12	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341	mol5194	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2O)N(C)CC[C@@]341
9.68	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol5195	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
9.65	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol5195	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
9.3	AttenGpKa training set	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol5195	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
3.33	IUPAC digitized pKa	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.46	IUPAC digitized pKa	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.5	IUPAC digitized pKa	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.4	IUPAC digitized pKa	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.11999988555908	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.56999969482422	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.20000004768372	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.4	AttenGpKa training set	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5196	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.18	IUPAC digitized pKa	1	0	CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5197	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
7.17000007629395	QSARToolbox	1	0	CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5197	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
10.83	IUPAC digitized pKa	1	0	OC[C@H]1CC[NH+]2CCC[C@@H]12	OC[C@H]1CCN2CCC[C@@H]12	mol5198	OC[C@H]1CCN2CCC[C@@H]12
10.87	Datawarrior	1	0	OC[C@H]1CC[NH+]2CCC[C@@H]12	OC[C@H]1CCN2CCC[C@@H]12	mol5198	OC[C@H]1CCN2CCC[C@@H]12
10.8699998855591	QSARToolbox	1	0	OC[C@H]1CC[NH+]2CCC[C@@H]12	OC[C@H]1CCN2CCC[C@@H]12	mol5198	OC[C@H]1CCN2CCC[C@@H]12
3.32	IUPAC digitized pKa	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.82	IUPAC digitized pKa	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.33	IUPAC digitized pKa	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.73	IUPAC digitized pKa	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.22000002861023	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.92999982833862	QSARToolbox	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.19000005722046	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
3.3	AttenGpKa training set	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.8	AttenGpKa training set	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol5199	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.87	IUPAC digitized pKa	1	0	C[NH+]1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5201	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.85	AttenGpKa training set	1	0	C[NH+]1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol5201	CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.07	IUPAC digitized pKa	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.85	IUPAC digitized pKa	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.03	IUPAC digitized pKa	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.21	IUPAC digitized pKa	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.31	IUPAC digitized pKa	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.51	IUPAC digitized pKa	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.96	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.18	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.4	OCHEM	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.3	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.26	Baltruschat ChEMBL	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.17	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.46	Baltruschat ChEMBL	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.13	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.6	Baltruschat ChEMBL	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.05000019073486	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.28999996185303	QSARToolbox	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.11999988555908	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.13000011444092	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.1399998664856	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
5.78999996185303	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.85000038146973	QSARToolbox	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.2	Jensen	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.87	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol137	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
5.26	IUPAC digitized pKa	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
8.77	Datawarrior	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
8.7700005	OCHEM	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
5.5	Baltruschat ChEMBL	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
5.23	Baltruschat ChEMBL	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
8.77000045776367	QSARToolbox	1	0	c1c[nH+]cc(C2=NCCC2)c1,c1cncc(C2=[NH+]CCC2)c1	c1cncc(C2=NCCC2)c1	mol5202	c1cncc(C2=NCCC2)c1
6.37	IUPAC digitized pKa	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
4.38	IUPAC digitized pKa	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
5.86	IUPAC digitized pKa	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
6.2	Baltruschat ChEMBL	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
8.76000022888184	QSARToolbox	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
6.23999977111816	QSARToolbox	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol5203	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
5.0	IUPAC digitized pKa	1	0	CN1CCC[C@H]1c1ccc[n+](O)c1,C[NH+]1CCC[C@H]1c1ccc[n+]([O-])c1	CN1CCC[C@H]1c1ccc[n+]([O-])c1	mol5204	CN1CCCC1c1ccc[n+]([O-])c1
4.76	IUPAC digitized pKa	1	0	Cn1cccc1-c1ccc[nH+]c1	Cn1cccc1-c1cccnc1	mol5205	Cn1cccc1-c1cccnc1
4.73	Datawarrior	1	0	Cn1cccc1-c1ccc[nH+]c1	Cn1cccc1-c1cccnc1	mol5205	Cn1cccc1-c1cccnc1
4.7	Baltruschat ChEMBL	1	0	Cn1cccc1-c1ccc[nH+]c1	Cn1cccc1-c1cccnc1	mol5205	Cn1cccc1-c1cccnc1
4.5	Baltruschat ChEMBL	1	0	Cn1cccc1-c1ccc[nH+]c1	Cn1cccc1-c1cccnc1	mol5205	Cn1cccc1-c1cccnc1
10.28	IUPAC digitized pKa	0	-1	""	""	mol5206	O=C(OC1C[C@@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1
4.35	IUPAC digitized pKa	1	0	c1c[nH+]cc(-c2ccc[nH]2)c1	c1cncc(-c2ccc[nH]2)c1	mol5207	c1cncc(-c2ccc[nH]2)c1
4.32	Datawarrior	1	0	c1c[nH+]cc(-c2ccc[nH]2)c1	c1cncc(-c2ccc[nH]2)c1	mol5207	c1cncc(-c2ccc[nH]2)c1
4.3200002	OCHEM	1	0	c1c[nH+]cc(-c2ccc[nH]2)c1	c1cncc(-c2ccc[nH]2)c1	mol5207	c1cncc(-c2ccc[nH]2)c1
6.4	IUPAC digitized pKa	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.13	IUPAC digitized pKa	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.0	IUPAC digitized pKa	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
8.07	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.43	OCHEM	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.25	Baltruschat ChEMBL	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
7.59999990463257	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
5.98000001907349	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.69000005722046	QSARToolbox	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
6.18	AttenGpKa training set	1	0	COc1ccc(Cc2[nH+]ccc3cc(OC)c(OC)cc23)cc1OC	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	mol2595	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
9.45	IUPAC digitized pKa	1	0	CC(=O)C[C@H]1CCCC[NH2+]1	CC(=O)C[C@H]1CCCCN1	mol227	CC(=O)CC1CCCCN1
9.5	OCHEM	1	0	CC(=O)C[C@H]1CCCC[NH2+]1	CC(=O)C[C@H]1CCCCN1	mol227	CC(=O)CC1CCCCN1
4.01	IUPAC digitized pKa	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.39	IUPAC digitized pKa	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.1	Datawarrior	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.35	Datawarrior	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
11.3500003814697	QSARToolbox	0	-1	O=c1[nH]ccc2c1cnc1ccccc12	O=c1[n-]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
4.05000019073486	QSARToolbox	1	0	O=c1[nH]ccc2c1c[nH+]c1ccccc12	O=c1[nH]ccc2c1cnc1ccccc12	mol5209	O=c1[nH]ccc2c1cnc1ccccc12
8.54	IUPAC digitized pKa	1	0	COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC	COc1ccc(-[n+]2cc3c(=O)[n-]ccc3c3ccccc32)cc1OC	mol5210	COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC
8.08	IUPAC digitized pKa	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
1.96	IUPAC digitized pKa	2	1	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
8.17	OCHEM	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
7.9	Baltruschat ChEMBL	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
8.15	AttenGpKa training set	1	0	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
2.61	AttenGpKa training set	2	1	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C	mol5211	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
10.2	IUPAC digitized pKa	1	0	OC[C@@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12	mol5214	OCC1CCN2CCC(O)C12
10.24	OCHEM	1	0	OC[C@@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12	mol5214	OCC1CCN2CCC(O)C12
5.99	IUPAC digitized pKa	1	0	C[NH+]1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3	CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3	mol5216	CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3
9.7	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2	mol5217	CN1C2CCC1[C@H](C(=O)O)[C@@H](O)C2
8.15	IUPAC digitized pKa	1	0	COC(=O)[C@]12CC[C@H](C[C@H](O)C1)[NH+]2C	COC(=O)[C@]12CC[C@H](C[C@H](O)C1)N2C	mol5218	COC(=O)C12CCC(CC(O)C1)N2C
9.86	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
10.26	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
10.4	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
10.33	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
10.06	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@H](O)C2	mol5219	CN1[C@@H]2CC[C@H]1C[C@H](O)C2
8.77	IUPAC digitized pKa	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.2	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.12	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.54	IUPAC digitized pKa	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.0	IUPAC digitized pKa	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.05	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.46	OCHEM	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.52	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.8	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
10.0	OCHEM	1	0	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
5.4	OCHEM	2	1	""	""	mol499	C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.34	IUPAC digitized pKa	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.21	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.4	IUPAC digitized pKa	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.32	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.33	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.23	IUPAC digitized pKa	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.5	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.52	IUPAC digitized pKa	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.13	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.6	IUPAC digitized pKa	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
1.6	OCHEM	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
3.1	OCHEM	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.8	OCHEM	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.56	OCHEM	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.55	OCHEM	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
5.90000009536743	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
5.69999980926514	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.32999992370606	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.90999984741211	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.32000017166138	QSARToolbox	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.85000038146973	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.39999961853027	QSARToolbox	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.18	AttenGpKa training set	2	1	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.575	AttenGpKa training set	1	0	""	""	mol1965	C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
10.88	IUPAC digitized pKa	1	0	C[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	C[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol5220	C[C@H]1CCN2CC[C@@H](O)[C@@H]12
10.9200000762939	QSARToolbox	1	0	C[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	C[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol5220	C[C@H]1CCN2CC[C@@H](O)[C@@H]12
8.88	IUPAC digitized pKa	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.92	Datawarrior	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.92000007629395	QSARToolbox	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
8.94	AttenGpKa training set	1	0	OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12	OCC1=CCN2CC[C@@H](O)[C@@H]12	mol5221	OCC1=CCN2CC[C@@H](O)[C@@H]12
7.55	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol5222	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
8.15	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol5222	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
7.62	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol5222	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
6.5	QSARToolbox	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol5222	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
8.2	IUPAC digitized pKa	1	0	""	""	mol5223	CN1[C@H]2C[C@H]3C[C@H]1[C@H](O3)[C@H]2O
10.6	IUPAC digitized pKa	1	0	c1ccc2c3ccn4cc5c(cc4c-3[nH+]c2c1)CCCC5	c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5	mol5224	c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5
7.54	IUPAC digitized pKa	1	0	C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)[NH+]2C1	C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1	mol5225	C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
7.9	IUPAC digitized pKa	1	0	CC[C@@](C)(C[NH+](C)C)OC(=O)c1ccccc1	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1	mol5226	CCC(C)(CN(C)C)OC(=O)c1ccccc1
8.09	OCHEM	1	0	CC[C@@](C)(C[NH+](C)C)OC(=O)c1ccccc1	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1	mol5226	CCC(C)(CN(C)C)OC(=O)c1ccccc1
8.89999961853027	QSARToolbox	1	0	CC[C@@](C)(C[NH+](C)C)OC(=O)c1ccccc1	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1	mol5226	CCC(C)(CN(C)C)OC(=O)c1ccccc1
10.55	IUPAC digitized pKa	1	0	COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	mol5228	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
8.15	IUPAC digitized pKa	1	0	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5	mol5229	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
8.14999961853027	QSARToolbox	1	0	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5	mol5229	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
1.08	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.0	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.9	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
-0.16	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.96	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.92	Datawarrior	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.3	Datawarrior	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.9200001	OCHEM	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.30000001	OCHEM	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.89000034332275	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
12.0500001907349	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.05	AttenGpKa training set	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.66	AttenGpKa training set	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
8.6	IUPAC digitized pKa	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
-0.24	IUPAC digitized pKa	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.79	IUPAC digitized pKa	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
2.5	IUPAC digitized pKa	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.64	Datawarrior	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
0.7	Datawarrior	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.55	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
4.6	OCHEM	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.6400003	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.51	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.81	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.71	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.8	Baltruschat ChEMBL	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
0.0	Baltruschat ChEMBL	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.39999961853027	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
7.5	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
7.40000009536743	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.30000019073486	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.60000038146973	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
3.5	AttenGpKa training set	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.5	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.66	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
9.88	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2	mol5232	CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2
10.33	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol5233	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2
11.02	IUPAC digitized pKa	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol5233	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2
9.86	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol5233	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2
2.345	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.87	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.35	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.006	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.34	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.332	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.327	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.615	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.324	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.494	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.322	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.378	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.426	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.586	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.383	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.225	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.348	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.866	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.33	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.548	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.256	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.4	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.75	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.27	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.51	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.29	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.19	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.0	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.916	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.614	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.326	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.57	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.43	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.57	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.39	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.3	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.37	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.04	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.36	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.78	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.48	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.47	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
10.01	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.77	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.44	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.41	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.9	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.29	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.89	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.51	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.64000034332275	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.77999973297119	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.67000007629395	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
12.0200004577637	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.52000045776367	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.48000001907349	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
9.72	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.61	AttenGpKa training set	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol749	C[C@H](N)C(=O)O
3.3	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.14	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.12	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.3	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.221	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.337	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.55	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.22	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.57	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.28	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
7.93	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.05	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.7	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.14	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.03	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.01	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.27999997138977	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
8.14000034332275	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
7.92999982833862	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	mol5236	C[C@H](N)C(=O)N[C@@H](C)C(=O)O
3.39	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.03	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.37	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.05	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.31	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.13	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.06	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
8.02999973297119	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.39000010490417	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol5237	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.42	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
7.94	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.24	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
7.93	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.22	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
7.99	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
7.94000005722046	QSARToolbox	0	-1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	mol5238	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.15	IUPAC digitized pKa	2	1	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
7.65	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
10.3	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
3.29	IUPAC digitized pKa	2	1	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
7.84	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
10.49	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
8.23	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
10.81	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
7.98	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
10.5	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]	mol5239	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
2.22	IUPAC digitized pKa	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol5240	CCN[C@@H](C)C(=O)O
10.22	IUPAC digitized pKa	0	-1	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	CCN[C@@H](C)C(=O)[O-]	mol5240	CCN[C@@H](C)C(=O)O
3.1364	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.14	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.1424	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.146	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.1532	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.1613	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.1706	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.1792	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.191	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.203	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.17	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.23	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
2.97	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
9.01	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.01	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.4	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.34	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.19	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.21	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.31	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.28	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.33999991416931	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.22999954223633	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.06999969482422	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.1899995803833	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.02999997138977	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.30999994277954	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol5241	C[C@H](NC(=O)CN)C(=O)O
8.44	AttenGpKa training set	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol5241	C[C@H](NC(=O)CN)C(=O)O
3.38	IUPAC digitized pKa	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
8.1	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)[O-]	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
3.3	IUPAC digitized pKa	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
8.17	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)[O-]	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
3.38000011444092	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O	mol5242	C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O
3.22	IUPAC digitized pKa	2	1	C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.62	IUPAC digitized pKa	1	0	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.7	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.22000002861023	QSARToolbox	2	1	C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.71	AttenGpKa training set	0	-1	C[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]	mol5243	C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
2.22	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol5244	CN[C@@H](C)C(=O)O
10.19	IUPAC digitized pKa	0	-1	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	CN[C@@H](C)C(=O)[O-]	mol5244	CN[C@@H](C)C(=O)O
2.21	IUPAC digitized pKa	1	0	CCC[NH2+][C@@H](C)C(=O)O	CCC[NH2+][C@@H](C)C(=O)[O-],CCCN[C@@H](C)C(=O)O	mol5245	CCCN[C@@H](C)C(=O)O
10.19	IUPAC digitized pKa	0	-1	CCC[NH2+][C@@H](C)C(=O)[O-],CCCN[C@@H](C)C(=O)O	CCCN[C@@H](C)C(=O)[O-]	mol5245	CCCN[C@@H](C)C(=O)O
1.37	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1cccc[nH+]1)C(=O)O	N[C@@H](Cc1cccc[nH+]1)C(=O)O,[NH3+][C@@H](Cc1cccc[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1ccccn1)C(=O)O	mol5246	N[C@@H](Cc1ccccn1)C(=O)O
4.02	IUPAC digitized pKa	1	0	N[C@@H](Cc1cccc[nH+]1)C(=O)O,[NH3+][C@@H](Cc1cccc[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1ccccn1)C(=O)O	[NH3+][C@@H](Cc1ccccn1)C(=O)[O-],N[C@@H](Cc1ccccn1)C(=O)O,N[C@@H](Cc1cccc[nH+]1)C(=O)[O-]	mol5246	N[C@@H](Cc1ccccn1)C(=O)O
9.22	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccn1)C(=O)[O-],N[C@@H](Cc1ccccn1)C(=O)O,N[C@@H](Cc1cccc[nH+]1)C(=O)[O-]	N[C@@H](Cc1ccccn1)C(=O)[O-]	mol5246	N[C@@H](Cc1ccccn1)C(=O)O
1.77	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1cccnc1)C(=O)O,N[C@@H](Cc1ccc[nH+]c1)C(=O)O,[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O
4.64	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cccnc1)C(=O)O,N[C@@H](Cc1ccc[nH+]c1)C(=O)O,[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O
9.1	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O
7.74	IUPAC digitized pKa	1	0	CCOC(=O)[C@H](C)[NH3+]	CCOC(=O)[C@H](C)N	mol5249	CCOC(=O)[C@H](C)N
7.8	IUPAC digitized pKa	1	0	CCOC(=O)[C@H](C)[NH3+]	CCOC(=O)[C@H](C)N	mol5249	CCOC(=O)[C@H](C)N
2.178	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.774	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.138	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.432	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.108	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.096	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.09	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
8.796	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.086	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
8.52	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.11	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.01	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
2.18	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.13	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
9.1	AttenGpKa training set	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol5250	C[C@H](O)[C@H](N)C(=O)O
1.92	IUPAC digitized pKa	1	0	CO[C@@H](C)[C@H]([NH3+])C(=O)O	CO[C@@H](C)[C@H](N)C(=O)O,CO[C@@H](C)[C@H]([NH3+])C(=O)[O-]	mol5251	CO[C@@H](C)[C@H](N)C(=O)O
8.9	IUPAC digitized pKa	0	-1	CO[C@@H](C)[C@H](N)C(=O)O,CO[C@@H](C)[C@H]([NH3+])C(=O)[O-]	CO[C@@H](C)[C@H](N)C(=O)[O-]	mol5251	CO[C@@H](C)[C@H](N)C(=O)O
1.91999995708466	QSARToolbox	1	0	CO[C@@H](C)[C@H]([NH3+])C(=O)O	CO[C@@H](C)[C@H](N)C(=O)O,CO[C@@H](C)[C@H]([NH3+])C(=O)[O-]	mol5251	CO[C@@H](C)[C@H](N)C(=O)O
2.9	IUPAC digitized pKa	1	0	[NH3+]CC(=O)CC(=O)O	[NH3+]CC(=O)CC(=O)[O-],NCC(=O)CC(=O)O	mol5252	NCC(=O)CC(=O)O
8.3	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)CC(=O)[O-],NCC(=O)CC(=O)O	NCC(=O)CC(=O)[O-]	mol5252	NCC(=O)CC(=O)O
2.90000009536743	QSARToolbox	1	0	[NH3+]CC(=O)CC(=O)O	[NH3+]CC(=O)CC(=O)[O-],NCC(=O)CC(=O)O	mol5252	NCC(=O)CC(=O)O
2.087	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.804	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.108	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.946	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.05	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.95	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.14	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.8	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.89	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.09	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.97	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.17	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.85	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.86	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.87	Datawarrior	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.08	Datawarrior	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.79	OCHEM	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.95	OCHEM	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
2.0799999	OCHEM	1	0	[NH3+]c1ccccc1C(=O)O	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.8699999	OCHEM	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.98000001907349	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
4.80000019073486	QSARToolbox	0	-1	Nc1ccccc1C(=O)O,[NH3+]c1ccccc1C(=O)[O-]	Nc1ccccc1C(=O)[O-]	mol5253	Nc1ccccc1C(=O)O
1.4	IUPAC digitized pKa	1	0	C[NH+](C)c1ccccc1C(=O)O	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.49	IUPAC digitized pKa	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.51	IUPAC digitized pKa	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.46	Datawarrior	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.42000007629395	QSARToolbox	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.39999997615814	QSARToolbox	1	0	C[NH+](C)c1ccccc1C(=O)O	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
1.54	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1C(=O)O	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
8.53	AttenGpKa training set	0	-1	CN(C)c1ccccc1C(=O)O,C[NH+](C)c1ccccc1C(=O)[O-]	CN(C)c1ccccc1C(=O)[O-]	mol5254	CN(C)c1ccccc1C(=O)O
5.192	IUPAC digitized pKa	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
10.118	IUPAC digitized pKa	-1	-2	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	Nc1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
5.19	IUPAC digitized pKa	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
10.1	IUPAC digitized pKa	-1	-2	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	Nc1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
1.99	OCHEM	1	0	[NH3+]c1c(O)cccc1C(=O)O	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	mol5255	Nc1c(O)cccc1C(=O)O
10.12	OCHEM	-1	-2	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	Nc1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
5.19999980926514	QSARToolbox	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
2.5	AttenGpKa training set	1	0	[NH3+]c1c(O)cccc1C(=O)O	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	mol5255	Nc1c(O)cccc1C(=O)O
5.2	AttenGpKa training set	0	-1	[NH3+]c1c([O-])cccc1C(=O)O,[NH3+]c1c(O)cccc1C(=O)[O-],Nc1c(O)cccc1C(=O)O	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
10.09	AttenGpKa training set	-1	-2	Nc1c(O)cccc1C(=O)[O-],Nc1c([O-])cccc1C(=O)O,[NH3+]c1c([O-])cccc1C(=O)[O-]	Nc1c([O-])cccc1C(=O)[O-]	mol5255	Nc1c(O)cccc1C(=O)O
1.97	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C(=O)O	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	mol5256	CNc1ccccc1C(=O)O
5.34	IUPAC digitized pKa	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
2.0	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1C(=O)O	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	mol5256	CNc1ccccc1C(=O)O
5.30000019073486	QSARToolbox	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
5.34000015258789	QSARToolbox	0	-1	C[NH2+]c1ccccc1C(=O)[O-],CNc1ccccc1C(=O)O	CNc1ccccc1C(=O)[O-]	mol5256	CNc1ccccc1C(=O)O
2.94	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.72	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.08	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.77	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.07	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.73	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.124	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.744	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.168	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.631	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.79	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.12	IUPAC digitized pKa	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.74	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.8	IUPAC digitized pKa	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.09	Datawarrior	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.7	Datawarrior	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.0899999	OCHEM	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.6999998	OCHEM	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.78999996185303	QSARToolbox	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.04999995231628	QSARToolbox	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
4.78	AttenGpKa training set	0	-1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	Nc1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.14	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1	Nc1cccc(C(=O)O)c1,[NH3+]c1cccc(C(=O)[O-])c1	mol5258	Nc1cccc(C(=O)O)c1
3.29	IUPAC digitized pKa	1	0	C[NH+](C)c1cccc(C(=O)O)c1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.1	IUPAC digitized pKa	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.09999990463257	QSARToolbox	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
5.065	AttenGpKa training set	0	-1	CN(C)c1cccc(C(=O)O)c1,C[NH+](C)c1cccc(C(=O)[O-])c1	CN(C)c1cccc(C(=O)[O-])c1	mol5259	CN(C)c1cccc(C(=O)O)c1
3.08	IUPAC digitized pKa	1	0	C[NH2+]c1cccc(C(=O)O)c1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
5.1	IUPAC digitized pKa	0	-1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	CNc1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
3.54999995231628	QSARToolbox	1	0	C[NH2+]c1cccc(C(=O)O)c1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
5.09999990463257	QSARToolbox	0	-1	CNc1cccc(C(=O)O)c1,C[NH2+]c1cccc(C(=O)[O-])c1	CNc1cccc(C(=O)[O-])c1	mol5260	CNc1cccc(C(=O)O)c1
2.501	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.874	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.85	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.504	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.88	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.537	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.699	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.413	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.853	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.89	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.74	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.72	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.43	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.41	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.222	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.672	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.62	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.73	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.204	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.68	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.6	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.84	Datawarrior	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.67	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.8400002	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.4100001	OCHEM	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.92000007629395	QSARToolbox	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.3199999332428	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
4.9	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	Nc1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.42	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1	Nc1ccc(C(=O)O)cc1,[NH3+]c1ccc(C(=O)[O-])cc1	mol5262	Nc1ccc(C(=O)O)cc1
2.51	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.03	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.96	Datawarrior	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.57	Datawarrior	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.5699999	OCHEM	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
6.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.03000020980835	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.5699999332428	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
5.0	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.29999995231628	QSARToolbox	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
1.58	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C(=O)O)cc1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
4.965	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(C(=O)[O-])cc1,CN(C)c1ccc(C(=O)O)cc1	CN(C)c1ccc(C(=O)[O-])cc1	mol5263	CN(C)c1ccc(C(=O)O)cc1
2.22	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C(=O)O)cc1	C[NH2+]c1ccc(C(=O)[O-])cc1,CNc1ccc(C(=O)O)cc1	mol5264	CNc1ccc(C(=O)O)cc1
5.04	IUPAC digitized pKa	0	-1	C[NH2+]c1ccc(C(=O)[O-])cc1,CNc1ccc(C(=O)O)cc1	CNc1ccc(C(=O)[O-])cc1	mol5264	CNc1ccc(C(=O)O)cc1
5.03999996185303	QSARToolbox	0	-1	C[NH2+]c1ccc(C(=O)[O-])cc1,CNc1ccc(C(=O)O)cc1	CNc1ccc(C(=O)[O-])cc1	mol5264	CNc1ccc(C(=O)O)cc1
2.55	IUPAC digitized pKa	1	0	[NH3+]CCCCP(=O)(O)O	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
7.55	IUPAC digitized pKa	0	-1	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	[NH3+]CCCCP(=O)([O-])[O-],NCCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
10.9	IUPAC digitized pKa	-1	-2	[NH3+]CCCCP(=O)([O-])[O-],NCCCCP(=O)([O-])O	NCCCCP(=O)([O-])[O-]	mol5266	NCCCCP(=O)(O)O
7.55000019073486	QSARToolbox	0	-1	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	[NH3+]CCCCP(=O)([O-])[O-],NCCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
2.54999995231628	QSARToolbox	1	0	[NH3+]CCCCP(=O)(O)O	NCCCCP(=O)(O)O,[NH3+]CCCCP(=O)([O-])O	mol5266	NCCCCP(=O)(O)O
10.65	IUPAC digitized pKa	0	-1	NCCCCS(=O)(=O)O,[NH3+]CCCCS(=O)(=O)[O-]	NCCCCS(=O)(=O)[O-]	mol5267	NCCCCS(=O)(=O)O
2.334	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
10.53	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.31	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
10.18	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.286	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.83	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.288	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.518	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.297	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.234	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.55	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.6	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.27	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.852	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.543	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.253	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.39	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.97	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.42	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.73	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.46	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.33	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.62	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.1	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.0	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.56	IUPAC digitized pKa	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.29	Datawarrior	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.67	Datawarrior	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.6700001	OCHEM	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.287	OCHEM	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.8	OCHEM	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.54999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.65999984741211	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.22999954223633	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC[C@H]([NH3+])C(=O)O	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.82999992370606	QSARToolbox	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
9.715	AttenGpKa training set	0	-1	CC[C@H](N)C(=O)O,CC[C@H]([NH3+])C(=O)[O-]	CC[C@H](N)C(=O)[O-]	mol5268	CCC(N)C(=O)O
1.6	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(F)(F)F)C(=O)O	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	mol5269	NC(CC(F)(F)F)C(=O)O
8.171	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	N[C@@H](CC(F)(F)F)C(=O)[O-]	mol5269	NC(CC(F)(F)F)C(=O)O
8.2	OCHEM	0	-1	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	N[C@@H](CC(F)(F)F)C(=O)[O-]	mol5269	NC(CC(F)(F)F)C(=O)O
1.60000002384186	QSARToolbox	1	0	[NH3+][C@@H](CC(F)(F)F)C(=O)O	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	mol5269	NC(CC(F)(F)F)C(=O)O
8.16899967193604	QSARToolbox	0	-1	[NH3+][C@@H](CC(F)(F)F)C(=O)[O-],N[C@@H](CC(F)(F)F)C(=O)O	N[C@@H](CC(F)(F)F)C(=O)[O-]	mol5269	NC(CC(F)(F)F)C(=O)O
2.76	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
5.831	IUPAC digitized pKa	0	-1	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	N[C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
5.8	OCHEM	0	-1	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	N[C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
2.75999999046326	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
2.75600004196167	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
5.82200002670288	QSARToolbox	0	-1	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	N[C@@H](CC(=O)[O-])C(F)(F)F	mol5271	NC(CC(=O)O)C(F)(F)F
4.0571	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
11.026	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0459	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.8634	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.038	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7057	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0312	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.5557	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0266	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4091	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0251	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.2694	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0272	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.1336	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0293	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.0025	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.66	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.565	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.244	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.9	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.14	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.55	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.01	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.48	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.46	IUPAC digitized pKa	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.06	Datawarrior	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03	OCHEM	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.56	OCHEM	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0	OCHEM	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.6	OCHEM	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0599999	OCHEM	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.02815	OCHEM	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7	Baltruschat ChEMBL	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.04	Baltruschat ChEMBL	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03999996185303	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.23000001907349	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03000020980835	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4300003051758	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.01000022888184	QSARToolbox	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7799997329712	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.6199998855591	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.86999988555908	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4499998092651	QSARToolbox	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.23	AttenGpKa training set	1	0	[NH3+]CCCC(=O)O	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
10.495	AttenGpKa training set	0	-1	NCCCC(=O)O,[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.71	IUPAC digitized pKa	1	0	CCOC(=O)CCC[NH3+]	CCOC(=O)CCCN	mol225	CCOC(=O)CCCN
9.7	OCHEM	1	0	CCOC(=O)CCC[NH3+]	CCOC(=O)CCCN	mol225	CCOC(=O)CCCN
8.8	IUPAC digitized pKa	0	-1	NCCO[P@@](=O)(O)OC[C@H](N)C(=O)O,N[C@@H](CO[P@](=O)(O)OCC[NH3+])C(=O)[O-],NCCO[P@@](=O)(O)OC[C@H]([NH3+])C(=O)[O-],N[C@@H](CO[P@](=O)([O-])OCC[NH3+])C(=O)O,[NH3+]CCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)O	NCCO[P@@](=O)(O)OC[C@H](N)C(=O)[O-],NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],NCCO[P@@](=O)([O-])OC[C@H](N)C(=O)O,N[C@@H](CO[P@](=O)([O-])OCC[NH3+])C(=O)[O-]	mol5272	NCCOP(=O)(O)OCC(N)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	NCCO[P@@](=O)(O)OC[C@H](N)C(=O)[O-],NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],NCCO[P@@](=O)([O-])OC[C@H](N)C(=O)O,N[C@@H](CO[P@](=O)([O-])OCC[NH3+])C(=O)[O-]	NCCO[P@@](=O)([O-])OC[C@H](N)C(=O)[O-]	mol5272	NCCOP(=O)(O)OCC(N)C(=O)O
8.0	IUPAC digitized pKa	0	-1	[NH3+]CCCCCCCCCCP(=O)([O-])O,NCCCCCCCCCCP(=O)(O)O	NCCCCCCCCCCP(=O)([O-])O,[NH3+]CCCCCCCCCCP(=O)([O-])[O-]	mol5273	NCCCCCCCCCCP(=O)(O)O
11.25	IUPAC digitized pKa	-1	-2	NCCCCCCCCCCP(=O)([O-])O,[NH3+]CCCCCCCCCCP(=O)([O-])[O-]	NCCCCCCCCCCP(=O)([O-])[O-]	mol5273	NCCCCCCCCCCP(=O)(O)O
11.35	IUPAC digitized pKa	0	-1	[NH3+]CCCCCCCCCCS(=O)(=O)[O-],NCCCCCCCCCCS(=O)(=O)O	NCCCCCCCCCCS(=O)(=O)[O-]	mol5274	NCCCCCCCCCCS(=O)(=O)O
2.65	OCHEM	1	0	[NH3+]CCCCCCCCCCS(=O)(=O)O	[NH3+]CCCCCCCCCCS(=O)(=O)[O-],NCCCCCCCCCCS(=O)(=O)O	mol5274	NCCCCCCCCCCS(=O)(=O)O
4.648	IUPAC digitized pKa	1	0	CC[C@@H]([NH3+])CCCCCCCCC(=O)O	CC[C@@H](N)CCCCCCCCC(=O)O,CC[C@@H]([NH3+])CCCCCCCCC(=O)[O-]	mol5275	CCC(N)CCCCCCCCC(=O)O
9.175	IUPAC digitized pKa	0	-1	NC[C@@H](O)S(=O)(=O)O,[NH3+]C[C@@H](O)S(=O)(=O)[O-]	NC[C@@H](O)S(=O)(=O)[O-]	mol5276	NCC(O)S(=O)(=O)O
9.452	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.3161	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.1855	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.0614	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.9402	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.8236	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.7121	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.6042	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.4993	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
-0.33	IUPAC digitized pKa	1	0	[NH3+]CCS(=O)(=O)O	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.95	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
1.5	IUPAC digitized pKa	1	0	[NH3+]CCS(=O)(=O)O	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.11	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.74	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.924	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.182	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.07	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.06	OCHEM	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.5	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.07999992370606	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.01000022888184	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.0600004196167	QSARToolbox	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
1.506666667	AttenGpKa training set	1	0	[NH3+]CCS(=O)(=O)O	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.026	AttenGpKa training set	0	-1	NCCS(=O)(=O)O,[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
4.42	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
11.666	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.387	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
11.244	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.373	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.804	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.384	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.406	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.41	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.036	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.37	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.81	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.96	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.62	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.5	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
11.04	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.77	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.85	IUPAC digitized pKa	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.76	Datawarrior	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.43	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.8	OCHEM	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.3699999	OCHEM	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.78	OCHEM	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.42999982833862	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.36999988555908	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.8000001907349	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.6400003433228	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.7200002670288	QSARToolbox	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
1.75	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.777	AttenGpKa training set	0	-1	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.4	AttenGpKa training set	1	0	[NH3+]CCCCCC(=O)O	NCCCCCC(=O)O,[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.3	IUPAC digitized pKa	1	0	CCOC(=O)CCCCC[NH3+]	CCOC(=O)CCCCCN	mol237	CCOC(=O)CCCCCN
10.37	Datawarrior	1	0	CCOC(=O)CCCCC[NH3+]	CCOC(=O)CCCCCN	mol237	CCOC(=O)CCCCCN
10.335	AttenGpKa training set	1	0	CCOC(=O)CCCCC[NH3+]	CCOC(=O)CCCCCN	mol237	CCOC(=O)CCCCCN
2.419	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.96	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.38	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.58	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.357	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.205	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.351	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
9.872	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.356	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
9.561	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.02	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.35	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.25	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.1	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.08	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.48	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.22	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.24	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.15	Datawarrior	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.39	Datawarrior	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
2.36	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.2	OCHEM	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.3900001	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
2.3685	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
9.5600004196167	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.210000038147	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.48000001907349	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	mol5279	CC(C)(N)C(=O)O
10.21	AttenGpKa training set	0	-1	CC(C)([NH3+])C(=O)[O-],CC(C)(N)C(=O)O	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.35	IUPAC digitized pKa	1	0	[NH3+]CP(=O)(O)O	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	mol5280	NCP(=O)(O)O
5.9	IUPAC digitized pKa	0	-1	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
10.8	IUPAC digitized pKa	-1	-2	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	NCP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
1.85	IUPAC digitized pKa	1	0	[NH3+]CP(=O)(O)O	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	mol5280	NCP(=O)(O)O
5.35	IUPAC digitized pKa	0	-1	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
10.0	IUPAC digitized pKa	-1	-2	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	NCP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
5.90000009536743	QSARToolbox	0	-1	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
2.34999990463257	QSARToolbox	1	0	[NH3+]CP(=O)(O)O	NCP(=O)(O)O,[NH3+]CP(=O)([O-])O	mol5280	NCP(=O)(O)O
10.0799999237061	QSARToolbox	-1	-2	NCP(=O)([O-])O,[NH3+]CP(=O)([O-])[O-]	NCP(=O)([O-])[O-]	mol5280	NCP(=O)(O)O
5.75	IUPAC digitized pKa	0	-1	[NH3+]CS(=O)(=O)[O-],NCS(=O)(=O)O	NCS(=O)(=O)[O-]	mol5281	NCS(=O)(=O)O
1.71	IUPAC digitized pKa	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2ccccc12,Nc1c(S(=O)(=O)O)ccc2ccccc12	Nc1c(S(=O)(=O)[O-])ccc2ccccc12	mol5282	Nc1c(S(=O)(=O)O)ccc2ccccc12
1.71000003814697	QSARToolbox	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2ccccc12,Nc1c(S(=O)(=O)O)ccc2ccccc12	Nc1c(S(=O)(=O)[O-])ccc2ccccc12	mol5282	Nc1c(S(=O)(=O)O)ccc2ccccc12
3.2	IUPAC digitized pKa	0	-1	[NH3+]c1cc(S(=O)(=O)[O-])cc2ccccc12,Nc1cc(S(=O)(=O)O)cc2ccccc12	Nc1cc(S(=O)(=O)[O-])cc2ccccc12	mol5283	Nc1cc(S(=O)(=O)O)cc2ccccc12
3.20000004768372	QSARToolbox	0	-1	[NH3+]c1cc(S(=O)(=O)[O-])cc2ccccc12,Nc1cc(S(=O)(=O)O)cc2ccccc12	Nc1cc(S(=O)(=O)[O-])cc2ccccc12	mol5283	Nc1cc(S(=O)(=O)O)cc2ccccc12
2.81	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)c2ccccc12,[NH3+]c1ccc(S(=O)(=O)[O-])c2ccccc12	Nc1ccc(S(=O)(=O)[O-])c2ccccc12	mol5284	Nc1ccc(S(=O)(=O)O)c2ccccc12
3.69	IUPAC digitized pKa	0	-1	Nc1cccc2c(S(=O)(=O)O)cccc12,[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12	Nc1cccc2c(S(=O)(=O)[O-])cccc12	mol5285	Nc1cccc2c(S(=O)(=O)O)cccc12
3.69000005722046	QSARToolbox	0	-1	Nc1cccc2c(S(=O)(=O)O)cccc12,[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12	Nc1cccc2c(S(=O)(=O)[O-])cccc12	mol5285	Nc1cccc2c(S(=O)(=O)O)cccc12
3.8	IUPAC digitized pKa	0	-1	Nc1cccc2cc(S(=O)(=O)O)ccc12,[NH3+]c1cccc2cc(S(=O)(=O)[O-])ccc12	Nc1cccc2cc(S(=O)(=O)[O-])ccc12	mol5286	Nc1cccc2cc(S(=O)(=O)O)ccc12
3.79999995231628	QSARToolbox	0	-1	Nc1cccc2cc(S(=O)(=O)O)ccc12,[NH3+]c1cccc2cc(S(=O)(=O)[O-])ccc12	Nc1cccc2cc(S(=O)(=O)[O-])ccc12	mol5286	Nc1cccc2cc(S(=O)(=O)O)ccc12
3.66	IUPAC digitized pKa	0	-1	[NH3+]c1cccc2ccc(S(=O)(=O)[O-])cc12,Nc1cccc2ccc(S(=O)(=O)O)cc12	Nc1cccc2ccc(S(=O)(=O)[O-])cc12	mol5287	Nc1cccc2ccc(S(=O)(=O)O)cc12
3.66000008583069	QSARToolbox	0	-1	[NH3+]c1cccc2ccc(S(=O)(=O)[O-])cc12,Nc1cccc2ccc(S(=O)(=O)O)cc12	Nc1cccc2ccc(S(=O)(=O)[O-])cc12	mol5287	Nc1cccc2ccc(S(=O)(=O)O)cc12
5.03	IUPAC digitized pKa	0	-1	[NH3+]c1cccc2cccc(S(=O)(=O)[O-])c12,Nc1cccc2cccc(S(=O)(=O)O)c12	Nc1cccc2cccc(S(=O)(=O)[O-])c12	mol5288	Nc1cccc2cccc(S(=O)(=O)O)c12
5.03000020980835	QSARToolbox	0	-1	[NH3+]c1cccc2cccc(S(=O)(=O)[O-])c12,Nc1cccc2cccc(S(=O)(=O)O)c12	Nc1cccc2cccc(S(=O)(=O)[O-])c12	mol5288	Nc1cccc2cccc(S(=O)(=O)O)c12
3.95	IUPAC digitized pKa	0	-1	[NH3+]c1ccc2ccc(S(=O)(=O)[O-])cc2c1,Nc1ccc2ccc(S(=O)(=O)O)cc2c1	Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1	mol5293	Nc1ccc2ccc(S(=O)(=O)O)cc2c1
3.95000004768372	QSARToolbox	0	-1	[NH3+]c1ccc2ccc(S(=O)(=O)[O-])cc2c1,Nc1ccc2ccc(S(=O)(=O)O)cc2c1	Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1	mol5293	Nc1ccc2ccc(S(=O)(=O)O)cc2c1
3.89	IUPAC digitized pKa	0	-1	Nc1ccc2cccc(S(=O)(=O)O)c2c1,[NH3+]c1ccc2cccc(S(=O)(=O)[O-])c2c1	Nc1ccc2cccc(S(=O)(=O)[O-])c2c1	mol5294	Nc1ccc2cccc(S(=O)(=O)O)c2c1
3.89000010490417	QSARToolbox	0	-1	Nc1ccc2cccc(S(=O)(=O)O)c2c1,[NH3+]c1ccc2cccc(S(=O)(=O)[O-])c2c1	Nc1ccc2cccc(S(=O)(=O)[O-])c2c1	mol5294	Nc1ccc2cccc(S(=O)(=O)O)c2c1
2.61	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)c2ccccc2c1	[NH3+]c1cc(C(=O)[O-])c2ccccc2c1,Nc1cc(C(=O)O)c2ccccc2c1	mol5295	Nc1cc(C(=O)O)c2ccccc2c1
4.39	IUPAC digitized pKa	0	-1	[NH3+]c1cc(C(=O)[O-])c2ccccc2c1,Nc1cc(C(=O)O)c2ccccc2c1	Nc1cc(C(=O)[O-])c2ccccc2c1	mol5295	Nc1cc(C(=O)O)c2ccccc2c1
2.89	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)cc2ccccc12	Nc1cc(C(=O)O)cc2ccccc12,[NH3+]c1cc(C(=O)[O-])cc2ccccc12	mol5296	Nc1cc(C(=O)O)cc2ccccc12
4.46	IUPAC digitized pKa	0	-1	Nc1cc(C(=O)O)cc2ccccc12,[NH3+]c1cc(C(=O)[O-])cc2ccccc12	Nc1cc(C(=O)[O-])cc2ccccc12	mol5296	Nc1cc(C(=O)O)cc2ccccc12
3.97	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CCC(=O)O	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	mol5298	CC(N)CCC(=O)O
10.46	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	C[C@H](N)CCC(=O)[O-]	mol5298	CC(N)CCC(=O)O
10.43	Datawarrior	0	-1	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	C[C@H](N)CCC(=O)[O-]	mol5298	CC(N)CCC(=O)O
4.13	Datawarrior	1	0	C[C@H]([NH3+])CCC(=O)O	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	mol5298	CC(N)CCC(=O)O
4.1300001	OCHEM	1	0	C[C@H]([NH3+])CCC(=O)O	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	mol5298	CC(N)CCC(=O)O
4.27	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.766	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.15	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.75	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.02	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.4	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.94	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.91	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.26	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
4.25	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.71	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.66	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.78	Datawarrior	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.2	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
9.76	OCHEM	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.2600002	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
4.235	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.76	OCHEM	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.19999980926514	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
4.26999998092651	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.7700004577637	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.9399995803833	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
1.69000005722046	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
1.76600003242493	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
4.28	AttenGpKa training set	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	mol5299	NCCCCC(=O)O
10.77	AttenGpKa training set	0	-1	[NH3+]CCCCC(=O)[O-],NCCCCC(=O)O	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.151	IUPAC digitized pKa	1	0	CCOC(=O)CCCC[NH3+]	CCOC(=O)CCCCN	mol231	CCOC(=O)CCCCN
10.15	Datawarrior	1	0	CCOC(=O)CCCC[NH3+]	CCOC(=O)CCCCN	mol231	CCOC(=O)CCCCN
10.5	OCHEM	1	0	CCOC(=O)CCCC[NH3+]	CCOC(=O)CCCCN	mol231	CCOC(=O)CCCCN
2.6	IUPAC digitized pKa	1	0	[NH3+]CCCCCOP(=O)(O)O	[NH3+]CCCCCOP(=O)([O-])O,NCCCCCOP(=O)(O)O	mol5300	NCCCCCOP(=O)(O)O
7.6	IUPAC digitized pKa	0	-1	[NH3+]CCCCCOP(=O)([O-])O,NCCCCCOP(=O)(O)O	[NH3+]CCCCCOP(=O)([O-])[O-],NCCCCCOP(=O)([O-])O	mol5300	NCCCCCOP(=O)(O)O
11.0	IUPAC digitized pKa	-1	-2	[NH3+]CCCCCOP(=O)([O-])[O-],NCCCCCOP(=O)([O-])O	NCCCCCOP(=O)([O-])[O-]	mol5300	NCCCCCOP(=O)(O)O
10.95	IUPAC digitized pKa	0	-1	[NH3+]CCCCCS(=O)(=O)[O-],NCCCCCS(=O)(=O)O	NCCCCCS(=O)(=O)[O-]	mol5301	NCCCCCS(=O)(=O)O
3.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc(CC(=O)O)cc1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
5.26	IUPAC digitized pKa	0	-1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	Nc1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
5.2	Datawarrior	0	-1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	Nc1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
3.49	Datawarrior	1	0	[NH3+]c1ccc(CC(=O)O)cc1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
5.1999998	OCHEM	0	-1	Nc1ccc(CC(=O)O)cc1,[NH3+]c1ccc(CC(=O)[O-])cc1	Nc1ccc(CC(=O)[O-])cc1	mol1746	Nc1ccc(CC(=O)O)cc1
3.77	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[As](=O)([O-])O,Nc1ccccc1[As](=O)(O)O	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	mol5302	Nc1ccccc1[As](=O)(O)O
8.66	IUPAC digitized pKa	-1	-2	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	Nc1ccccc1[As](=O)([O-])[O-]	mol5302	Nc1ccccc1[As](=O)(O)O
4.1	OCHEM	1	0	[NH3+]c1ccccc1[As](=O)(O)O	[NH3+]c1ccccc1[As](=O)([O-])O,Nc1ccccc1[As](=O)(O)O	mol5302	Nc1ccccc1[As](=O)(O)O
8.35	OCHEM	-1	-2	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	Nc1ccccc1[As](=O)([O-])[O-]	mol5302	Nc1ccccc1[As](=O)(O)O
3.76999998092651	QSARToolbox	0	-1	[NH3+]c1ccccc1[As](=O)([O-])O,Nc1ccccc1[As](=O)(O)O	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	mol5302	Nc1ccccc1[As](=O)(O)O
8.65999984741211	QSARToolbox	-1	-2	[NH3+]c1ccccc1[As](=O)([O-])[O-],Nc1ccccc1[As](=O)([O-])O	Nc1ccccc1[As](=O)([O-])[O-]	mol5302	Nc1ccccc1[As](=O)(O)O
4.02	IUPAC digitized pKa	0	-1	Nc1cccc([As](=O)(O)O)c1,[NH3+]c1cccc([As](=O)([O-])O)c1	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	mol5303	Nc1cccc([As](=O)(O)O)c1
8.92	IUPAC digitized pKa	-1	-2	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	Nc1cccc([As](=O)([O-])[O-])c1	mol5303	Nc1cccc([As](=O)(O)O)c1
4.35	OCHEM	0	-1	Nc1cccc([As](=O)(O)O)c1,[NH3+]c1cccc([As](=O)([O-])O)c1	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	mol5303	Nc1cccc([As](=O)(O)O)c1
8.32	OCHEM	-1	-2	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	Nc1cccc([As](=O)([O-])[O-])c1	mol5303	Nc1cccc([As](=O)(O)O)c1
4.5	QSARToolbox	0	-1	Nc1cccc([As](=O)(O)O)c1,[NH3+]c1cccc([As](=O)([O-])O)c1	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	mol5303	Nc1cccc([As](=O)(O)O)c1
8.61999988555908	QSARToolbox	-1	-2	[NH3+]c1cccc([As](=O)([O-])[O-])c1,Nc1cccc([As](=O)([O-])O)c1	Nc1cccc([As](=O)([O-])[O-])c1	mol5303	Nc1cccc([As](=O)(O)O)c1
4.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1	[NH3+]c1ccc([As](=O)([O-])O)cc1,Nc1ccc([As](=O)(O)O)cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
8.62	IUPAC digitized pKa	-1	-2	Nc1ccc([As](=O)([O-])O)cc1,[NH3+]c1ccc([As](=O)([O-])[O-])cc1	Nc1ccc([As](=O)([O-])[O-])cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
4.36	IUPAC digitized pKa	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1	[NH3+]c1ccc([As](=O)([O-])O)cc1,Nc1ccc([As](=O)(O)O)cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
4.4	OCHEM	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1	[NH3+]c1ccc([As](=O)([O-])O)cc1,Nc1ccc([As](=O)(O)O)cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
8.6	OCHEM	-1	-2	Nc1ccc([As](=O)([O-])O)cc1,[NH3+]c1ccc([As](=O)([O-])[O-])cc1	Nc1ccc([As](=O)([O-])[O-])cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
4.3600001335144	QSARToolbox	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1	[NH3+]c1ccc([As](=O)([O-])O)cc1,Nc1ccc([As](=O)(O)O)cc1	mol5304	Nc1ccc([As](=O)(O)O)cc1
9.15	IUPAC digitized pKa	0	-1	C[C@@H](N)CS(=O)(=O)O,C[C@@H]([NH3+])CS(=O)(=O)[O-]	C[C@@H](N)CS(=O)(=O)[O-]	mol5308	CC(N)CS(=O)(=O)O
3.656	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
11.001	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.627	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.831	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.583	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.525	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.551	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.238	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.524	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
9.963	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.517	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
9.84	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.52	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.26	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.57	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.39	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.54	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.25	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.65	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
11.05	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.582	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.295	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.53	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.029	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.78	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.333	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.016	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.694	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.06	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.68	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.44	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.66	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.16	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.8	IUPAC digitized pKa	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.22	Datawarrior	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.59	Datawarrior	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.55	OCHEM	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.23	OCHEM	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.2	OCHEM	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.5899999	OCHEM	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.58	OCHEM	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.24	OCHEM	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.88000011444092	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.54999995231628	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.51999998092651	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.55999994277954	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.3999996185303	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.84000015258789	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.70000004768372	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.94000005722046	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.3599996566772	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.2399997711182	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.1000003814697	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.78999996185303	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.53999996185303	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.5100002288818	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.96000003814697	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.210000038147	QSARToolbox	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.50999999046326	QSARToolbox	1	0	[NH3+]CCC(=O)O	NCCC(=O)O,[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
10.33	AttenGpKa training set	0	-1	NCCC(=O)O,[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.06	IUPAC digitized pKa	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
9.13	Datawarrior	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
9.1	OCHEM	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
9.1300001	OCHEM	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
9.13000011444092	QSARToolbox	1	0	CCOC(=O)CC[NH3+]	CCOC(=O)CCN	mol213	CCOC(=O)CCN
10.05	IUPAC digitized pKa	0	-1	NCCCS(=O)(=O)O,[NH3+]CCCS(=O)(=O)[O-]	NCCCS(=O)(=O)[O-]	mol5309	NCCCS(=O)(=O)O
1.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.63	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.66	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
14.0	IUPAC digitized pKa	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.684	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.625	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.73	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.05	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
4.36	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.74	IUPAC digitized pKa	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.99	OCHEM	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.92	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.62	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.52	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.4	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.5	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.92000007629395	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.3299999237061	QSARToolbox	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.7399997711182	QSARToolbox	-1	-2	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.99000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.65000009536743	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.66000008583069	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.85	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.61	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,[NH3+]c1ccc(C(=O)O)c([O-])c1,Nc1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c([O-])c1,Nc1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.1	IUPAC digitized pKa	1	0	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O,[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
3.6	IUPAC digitized pKa	0	-1	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O,[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],N[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
4.6	IUPAC digitized pKa	-1	-2	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],N[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-],N[C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)[O-],N[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O,N[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-]	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
9.82	IUPAC digitized pKa	-2	-3	[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-],N[C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)[O-],N[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O,N[C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-]	N[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,N[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O,[NH3+][C@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O	mol5311	NC(C(=O)O)C(CC(=O)O)C(=O)O
3.8	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CC[NH2+]c1ccccc1,O=S(=O)(O)CCNc1ccccc1	O=S(=O)([O-])CCNc1ccccc1	mol5312	O=S(=O)(O)CCNc1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]c1ccccc1,O=S(=O)(O)CCNc1ccccc1	O=S(=O)([O-])CCNc1ccccc1	mol5312	O=S(=O)(O)CCNc1ccccc1
3.80999994277954	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]c1ccccc1,O=S(=O)(O)CCNc1ccccc1	O=S(=O)([O-])CCNc1ccccc1	mol5312	O=S(=O)(O)CCNc1ccccc1
4.85	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CCC[NH2+]c1ccccc1,O=S(=O)(O)CCCNc1ccccc1	O=S(=O)([O-])CCCNc1ccccc1	mol5313	O=S(=O)(O)CCCNc1ccccc1
2.0	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(P(=O)(O)O)cc1	C[NH+](C)c1ccc(P(=O)([O-])O)cc1,CN(C)c1ccc(P(=O)(O)O)cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
4.2	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc(P(=O)([O-])O)cc1,CN(C)c1ccc(P(=O)(O)O)cc1	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
7.39	IUPAC digitized pKa	-1	-2	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	CN(C)c1ccc(P(=O)([O-])[O-])cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
7.35	OCHEM	-1	-2	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	CN(C)c1ccc(P(=O)([O-])[O-])cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
4.19999980926514	QSARToolbox	0	-1	C[NH+](C)c1ccc(P(=O)([O-])O)cc1,CN(C)c1ccc(P(=O)(O)O)cc1	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
7.34999990463257	QSARToolbox	-1	-2	C[NH+](C)c1ccc(P(=O)([O-])[O-])cc1,CN(C)c1ccc(P(=O)([O-])O)cc1	CN(C)c1ccc(P(=O)([O-])[O-])cc1	mol5314	CN(C)c1ccc(P(=O)(O)O)cc1
2.633	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5912	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5557	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5206	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4876	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4592	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.431	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4042	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3798	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3567	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3375	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.319	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.49	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.46	OCHEM	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.46000003814697	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.33999991416931	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.22000002861023	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.34999990463257	QSARToolbox	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4	AttenGpKa training set	0	-1	[NH3+]c1ccccc1S(=O)(=O)[O-],Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
4.0754	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
4.0018	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.9319	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.8647	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.7987	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.7381	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.6794	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.6217	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.5671	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.5147	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.4635	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.612	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.69	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.75	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.738	IUPAC digitized pKa	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.74	OCHEM	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.744	OCHEM	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.65000009536743	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.74000000953674	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.79999995231628	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.73799991607666	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.46000003814697	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.71000003814697	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.61999988555908	QSARToolbox	0	-1	Nc1cccc(S(=O)(=O)O)c1,[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.5206	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.4574	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.3976	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.3384	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.2825	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.2273	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.176	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.126	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.0788	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.0339	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.9892	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.092	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.21	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.34	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.25	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.93	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.228	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.23	OCHEM	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.29	OCHEM	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.11999988555908	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.23000001907349	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.83999991416931	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.04999995231628	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.27999997138977	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.1800000667572	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.166666667	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
8.463	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.914	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.7178	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8847	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.5626	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8697	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.4073	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8488	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.2669	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8374	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.1226	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8217	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.9936	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8138	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.8589	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.8013	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.739	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7995	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.614	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7852	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.504	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7871	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.3852	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.7731	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.2824	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.11	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
12.52	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C([NH-])=NCCC[C@H](N)C(=O)O,[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.12	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.807	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.01	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.1	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.07	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.79	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
13.31	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C([NH-])=NCCC[C@H](N)C(=O)O,[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.02	IUPAC digitized pKa	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.04	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
12.48	IUPAC digitized pKa	-1	-2	NC(N)=NCCC[C@H](N)C(=O)[O-]	[NH-]C([NH-])=NCCC[C@H](N)C(=O)O,[NH-]C(N)=NCCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.11	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.82	OCHEM	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.99	OCHEM	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
9.0	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
8.27999973297119	QSARToolbox	1	0	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	NC(N)=NCCC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@H](N)C(=O)O,NC(N)=[NH+]CCC[C@H](N)C(=O)[O-]	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
1.76999998092651	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.17	AttenGpKa training set	2	1	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCC[C@H](N)C(=O)O,NC(N)=NCCC[C@H]([NH3+])C(=O)O	mol5318	NC(N)=NCCC[C@H](N)C(=O)O
2.65	IUPAC digitized pKa	2	1	NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)O	N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O	mol5319	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
7.39	IUPAC digitized pKa	1	0	N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	mol5319	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
9.36	IUPAC digitized pKa	0	-1	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	[N-]=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-],N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	mol5319	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
11.62	IUPAC digitized pKa	-2	-3	[N-]=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,[N-]=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-]	[N-]=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-]	mol5319	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
2.11	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.88	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
1.98	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.84	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.213	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.92	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.71	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.82	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.72	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.14	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
9.13	IUPAC digitized pKa	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.80000019073486	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.07999992370605	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85000038146973	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
11.8500003814697	QSARToolbox	-1	-2	NC(=O)C[C@H](N)C(=O)[O-]	[NH-]C(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
8.85999965667725	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.27999997138977	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.6899995803833	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.08999991416931	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
5.03000020980835	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.17000007629395	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.78999996185303	QSARToolbox	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.14000010490417	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.40000009536743	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
2.02	AttenGpKa training set	2	1	NC(=[OH+])C[C@H](N)C(O)=[OH+],NC(=O)C[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])C[C@H]([NH3+])C(=O)O	NC(=O)C[C@H]([NH3+])C(=O)O	mol5320	NC(=O)C[C@H](N)C(=O)O
8.8	AttenGpKa training set	0	-1	NC(=O)C[C@H]([NH3+])C(=O)[O-],NC(=O)C[C@H](N)C(=O)O	NC(=O)C[C@H](N)C(=O)[O-]	mol5320	NC(=O)C[C@H](N)C(=O)O
2.97	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)O	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
7.09	IUPAC digitized pKa	0	-1	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
8.47	IUPAC digitized pKa	-1	-2	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
9.7	Datawarrior	-1	-2	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
7.05	Datawarrior	0	-1	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
2.97000002861023	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)O	NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	mol5321	NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O
2.9678	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.958	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.952	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.9433	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.942	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.9423	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.9436	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.9469	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.9538	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.959	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.82	IUPAC digitized pKa	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
8.44	IUPAC digitized pKa	0	-1	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	NCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.94000005722046	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.96000003814697	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol5322	NCC(=O)N[C@@H](CC(N)=O)C(=O)O
2.28	IUPAC digitized pKa	1	0	NC(=O)C[C@@]([NH3+])(O)C(=O)O	NC(=O)C[C@@](N)(O)C(=O)O,NC(=O)C[C@@]([NH3+])(O)C(=O)[O-]	mol5323	NC(=O)C[C@@](N)(O)C(=O)O
7.2	IUPAC digitized pKa	0	-1	NC(=O)C[C@@](N)(O)C(=O)O,NC(=O)C[C@@]([NH3+])(O)C(=O)[O-]	NC(=O)C[C@@](N)(O)C(=O)[O-]	mol5323	NC(=O)C[C@@](N)(O)C(=O)O
2.09	IUPAC digitized pKa	1	0	NC(=O)[C@H](O)[C@H]([NH3+])C(=O)O	NC(=O)[C@H](O)[C@H]([NH3+])C(=O)[O-],NC(=O)[C@H](O)[C@H](N)C(=O)O	mol5324	NC(=O)C(O)[C@H](N)C(=O)O
8.29	IUPAC digitized pKa	0	-1	NC(=O)[C@H](O)[C@H]([NH3+])C(=O)[O-],NC(=O)[C@H](O)[C@H](N)C(=O)O	NC(=O)[C@H](O)[C@H](N)C(=O)[O-]	mol5324	NC(=O)C(O)[C@H](N)C(=O)O
2.83	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
8.23	IUPAC digitized pKa	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
3.0	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
8.12	IUPAC digitized pKa	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
8.08	Datawarrior	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol5325	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
2.122	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.006	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.604	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.054	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.944	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.304	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.99	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.9	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.002	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.945	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.878	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.742	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.907	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.87	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.512	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.895	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.842	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.01	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.05	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.97	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.04	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.95	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.83	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.41	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.68	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.63	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.57	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.8	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.93	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.94	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.9	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.04	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.82	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.86	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.87	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.92	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.69	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.79	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.63	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.92	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.95	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.67	OCHEM	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.07999992370605	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.77999997138977	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
12.1199998855591	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.96000003814697	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.0	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.09999990463257	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.5600004196167	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.94000005722046	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.6800000667572	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.08999991416931	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.15999984741211	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.97999954223633	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
4.53000020980835	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.77000045776367	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.98000001907349	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
10.0	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.81999969482422	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
2.04999995231628	QSARToolbox	1	0	[NH3+][C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.70000004768372	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
9.85000038146973	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
3.66000008583069	QSARToolbox	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
11.9200000762939	QSARToolbox	-1	-2	N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[O-]	N[C@@H](CC(=O)[O-])C(=O)[O-]	mol5326	N[C@@H](CC(=O)O)C(=O)O
1.91	IUPAC digitized pKa	1	0	O=C(O)C[C@H]([NH2+]O)C(=O)O	O=C(O)C[C@H](NO)C(=O)O,O=C([O-])C[C@H]([NH2+]O)C(=O)O,O=C(O)C[C@H]([NH2+]O)C(=O)[O-]	mol5327	O=C(O)C[C@H](NO)C(=O)O
3.51	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](NO)C(=O)O,O=C([O-])C[C@H]([NH2+]O)C(=O)O,O=C(O)C[C@H]([NH2+]O)C(=O)[O-]	O=C([O-])C[C@H]([NH2+]O)C(=O)[O-],O=C([O-])C[C@H](NO)C(=O)O,O=C(O)C[C@H](N[O-])C(=O)O,O=C(O)C[C@H](NO)C(=O)[O-]	mol5327	O=C(O)C[C@H](NO)C(=O)O
9.11	IUPAC digitized pKa	-2	-3	O=C([O-])C[C@H](N[O-])C(=O)O,O=C([O-])C[C@H](NO)C(=O)[O-],O=C(O)C[C@H](N[O-])C(=O)[O-]	O=C([O-])C[C@H](N[O-])C(=O)[O-]	mol5327	O=C(O)C[C@H](NO)C(=O)O
6.4	IUPAC digitized pKa	1	0	CCOC(=O)C[C@H]([NH3+])C(=O)OCC	CCOC(=O)C[C@H](N)C(=O)OCC	mol5328	CCOC(=O)C[C@H](N)C(=O)OCC
6.5	AttenGpKa training set	1	0	CCOC(=O)C[C@H]([NH3+])C(=O)OCC	CCOC(=O)C[C@H](N)C(=O)OCC	mol5328	CCOC(=O)C[C@H](N)C(=O)OCC
7.0	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(N)=O	NC(=O)C[C@H](N)C(N)=O	mol5329	NC(=O)C[C@H](N)C(N)=O
3.217	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.45000004768372	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.16000008583069	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.315	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(C(=O)O)c1	C[N+](C)(C)c1cccc(C(=O)[O-])c1	mol5330	C[N+](C)(C)c1cccc(C(=O)O)c1
3.245	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol5331	C[N+](C)(C)c1ccc(C(=O)[O-])cc1
3.59	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
9.64	IUPAC digitized pKa	0	-1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	NCc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.5899999	OCHEM	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
9.6400003	OCHEM	0	-1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	NCc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.58999991416931	QSARToolbox	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
3.635	AttenGpKa training set	1	0	[NH3+]Cc1ccc(C(=O)O)cc1	NCc1ccc(C(=O)O)cc1,[NH3+]Cc1ccc(C(=O)[O-])cc1	mol5332	NCc1ccc(C(=O)O)cc1
1.83	IUPAC digitized pKa	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol5333	C[N+](C)(C)CC(=O)[O-]
1.843	IUPAC digitized pKa	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol5333	C[N+](C)(C)CC(=O)[O-]
1.833	IUPAC digitized pKa	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol5333	C[N+](C)(C)CC(=O)[O-]
3.94	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol5334	C[N+](C)(C)CCCC(=O)[O-]
2.4	IUPAC digitized pKa	2	1	[NH3+]OCC[C@H]([NH3+])C(=O)O	N[C@@H](CCO[NH3+])C(=O)O,[NH3+]OCC[C@H]([NH3+])C(=O)[O-],NOCC[C@H]([NH3+])C(=O)O	mol5335	NOCC[C@H](N)C(=O)O
3.7	IUPAC digitized pKa	1	0	N[C@@H](CCO[NH3+])C(=O)O,[NH3+]OCC[C@H]([NH3+])C(=O)[O-],NOCC[C@H]([NH3+])C(=O)O	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	mol5335	NOCC[C@H](N)C(=O)O
9.2	IUPAC digitized pKa	0	-1	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	NOCC[C@H](N)C(=O)[O-]	mol5335	NOCC[C@H](N)C(=O)O
10.3000001907349	QSARToolbox	0	-1	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	NOCC[C@H](N)C(=O)[O-]	mol5335	NOCC[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	NOCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCO[NH3+])C(=O)[O-],NOCC[C@H](N)C(=O)O	NOCC[C@H](N)C(=O)[O-]	mol5335	NOCC[C@H](N)C(=O)O
2.5	IUPAC digitized pKa	2	1	NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)O	NC(N)=[NH+]OCC[C@H](N)C(=O)O,NC(N)=NOCC[C@H]([NH3+])C(=O)O,NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
6.6	IUPAC digitized pKa	1	0	NC(N)=[NH+]OCC[C@H](N)C(=O)O,NC(N)=NOCC[C@H]([NH3+])C(=O)O,NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NOCC[C@H](N)C(=O)O,NC(N)=[NH+]OCC[C@H](N)C(=O)[O-],NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
9.25	IUPAC digitized pKa	0	-1	NC(N)=NOCC[C@H](N)C(=O)O,NC(N)=[NH+]OCC[C@H](N)C(=O)[O-],NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NOCC[C@H](N)C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
7.4	AttenGpKa training set	1	0	NC(N)=[NH+]OCC[C@H](N)C(=O)O,NC(N)=NOCC[C@H]([NH3+])C(=O)O,NC(N)=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	NC(N)=NOCC[C@H](N)C(=O)O,NC(N)=[NH+]OCC[C@H](N)C(=O)[O-],NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
11.5	AttenGpKa training set	-1	-2	NC(N)=NOCC[C@H](N)C(=O)[O-]	[NH-]C([NH-])=NOCC[C@H](N)C(=O)O,[NH-]C(N)=NOCC[C@H](N)C(=O)[O-]	mol5336	NC(N)=NOCC[C@H](N)C(=O)O
2.43	IUPAC digitized pKa	1	0	NC(=O)NCCC[C@H]([NH3+])C(=O)O	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.41	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.69	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.71	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
2.4300000667572	QSARToolbox	1	0	NC(=O)NCCC[C@H]([NH3+])C(=O)O	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.40999984741211	QSARToolbox	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
9.6899995803833	QSARToolbox	0	-1	NC(=O)NCCC[C@H](N)C(=O)O,NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	NC(=O)NCCC[C@H](N)C(=O)[O-]	mol5337	NC(=O)NCCC[C@H](N)C(=O)O
2.63	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.54	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.57	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.58	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
14.28	IUPAC digitized pKa	-1	-2	CN(CC(=O)[O-])C(=N)N,CN(CC(=O)O)C(=[N-])N	CN(CC(=O)[O-])C(=[N-])N	mol5338	CN(CC(=O)O)C(=N)N
2.753	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.73	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.737	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.75	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.758	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.67000007629395	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
2.63000011444092	QSARToolbox	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
11.02	AttenGpKa training set	0	-1	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	CN(CC(=O)[O-])C(=N)N,CN(CC(=O)O)C(=[N-])N	mol5338	CN(CC(=O)O)C(=N)N
2.87	AttenGpKa training set	1	0	CN(CC(=O)O)C(N)=[NH2+]	CN(CC(=O)[O-])C(N)=[NH2+],CN(CC(=O)O)C(=N)N	mol5338	CN(CC(=O)O)C(=N)N
1.3	IUPAC digitized pKa	1	0	[NH3+][C@@H](CS(=O)(=O)O)C(=O)O	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	mol5339	N[C@@H](CS(=O)(=O)O)C(=O)O
1.89	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol5339	N[C@@H](CS(=O)(=O)O)C(=O)O
8.7	IUPAC digitized pKa	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol5339	N[C@@H](CS(=O)(=O)O)C(=O)O
8.40999984741211	QSARToolbox	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol5339	N[C@@H](CS(=O)(=O)O)C(=O)O
8.48	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.55	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
1.92	IUPAC digitized pKa	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.4	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.34	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
1.9	IUPAC digitized pKa	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.24	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.36	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.27	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.42	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.36	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.66	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
1.71	IUPAC digitized pKa	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.33	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.78	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.1	IUPAC digitized pKa	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.4	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
10.5	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
10.7	OCHEM	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.3	OCHEM	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.37	OCHEM	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.3400001525879	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.14000034332275	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.2799997329712	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
12.1400003433228	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.18000030517578	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.39000034332275	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
1.71000003814697	QSARToolbox	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
10.5500001907349	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
12.039999961853	QSARToolbox	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.96000003814697	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.64999961853027	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.10000038146973	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
2.0	QSARToolbox	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.21000003814697	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.47999954223633	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
8.52000045776367	QSARToolbox	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
1.98	AttenGpKa training set	1	0	[NH3+][C@@H](CS)C(=O)O	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
8.31	AttenGpKa training set	0	-1	N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)[O-]	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	mol651	N[C@@H](CS)C(=O)O
10.565	AttenGpKa training set	-1	-2	[NH3+][C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)O	N[C@@H](C[S-])C(=O)[O-]	mol651	N[C@@H](CS)C(=O)O
1.94	IUPAC digitized pKa	1	0	CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
8.69	IUPAC digitized pKa	0	-1	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	CCSC[C@H](N)C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
2.02999997138977	QSARToolbox	1	0	CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
2.03	AttenGpKa training set	1	0	CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
8.6	AttenGpKa training set	0	-1	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	CCSC[C@H](N)C(=O)[O-]	mol5340	CCSC[C@H](N)C(=O)O
8.75	IUPAC digitized pKa	0	-1	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	CSC[C@H](N)C(=O)[O-]	mol5341	CSC[C@H](N)C(=O)O
8.73	IUPAC digitized pKa	0	-1	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	CSC[C@H](N)C(=O)[O-]	mol5341	CSC[C@H](N)C(=O)O
8.97	IUPAC digitized pKa	0	-1	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	CSC[C@H](N)C(=O)[O-]	mol5341	CSC[C@H](N)C(=O)O
2.54999995231628	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol5341	CSC[C@H](N)C(=O)O
6.69	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.17	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.06	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.65	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.05	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.53	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.5	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.05000019073486	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.53000020980835	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.535	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CS	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	mol658	CCOC(=O)[C@@H](N)CS
9.36	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](N)CS,CCOC(=O)[C@@H]([NH3+])C[S-]	CCOC(=O)[C@@H](N)C[S-]	mol658	CCOC(=O)[C@@H](N)CS
6.56	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
8.99	IUPAC digitized pKa	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
6.5	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
6.65	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
9.04	IUPAC digitized pKa	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
8.98999977111816	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
9.09000015258789	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol5342	COC(=O)[C@@H](N)CS
6.76999998092651	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS	COC(=O)[C@@H]([NH3+])C[S-],COC(=O)[C@@H](N)CS	mol5342	COC(=O)[C@@H](N)CS
2.1	IUPAC digitized pKa	2	1	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.02	IUPAC digitized pKa	-1	-2	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@@H](CSSC[C@H](N)C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.71	IUPAC digitized pKa	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.03	IUPAC digitized pKa	-1	-2	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@@H](CSSC[C@H](N)C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.8	IUPAC digitized pKa	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
1.7	IUPAC digitized pKa	2	1	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
7.48	IUPAC digitized pKa	-1	-2	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@@H](CSSC[C@H](N)C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
9.02	IUPAC digitized pKa	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.60000038146973	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.02000045776367	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
8.71000003814697	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
7.84999990463257	QSARToolbox	0	-1	N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5343	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
1.85	IUPAC digitized pKa	2	1	[NH3+]CC[C@@H]([NH3+])C(=O)O	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	mol5344	NCCC(N)C(=O)O
8.28	IUPAC digitized pKa	1	0	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	mol5344	NCCC(N)C(=O)O
10.5	IUPAC digitized pKa	0	-1	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	NCC[C@@H](N)C(=O)[O-]	mol5344	NCCC(N)C(=O)O
10.44	IUPAC digitized pKa	0	-1	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	NCC[C@@H](N)C(=O)[O-]	mol5344	NCCC(N)C(=O)O
8.24	IUPAC digitized pKa	1	0	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	mol5344	NCCC(N)C(=O)O
4.0	OCHEM	2	1	[NH3+]CC[C@@H]([NH3+])C(=O)O	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	mol5344	NCCC(N)C(=O)O
1.85000002384186	QSARToolbox	2	1	[NH3+]CC[C@@H]([NH3+])C(=O)O	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	mol5344	NCCC(N)C(=O)O
8.23999977111816	QSARToolbox	1	0	N[C@H](CC[NH3+])C(=O)O,NCC[C@@H]([NH3+])C(=O)O,[NH3+]CC[C@@H]([NH3+])C(=O)[O-]	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	mol5344	NCCC(N)C(=O)O
10.4399995803833	QSARToolbox	0	-1	NCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CC[NH3+])C(=O)[O-],NCC[C@@H](N)C(=O)O	NCC[C@@H](N)C(=O)[O-]	mol5344	NCCC(N)C(=O)O
1.23	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.73	IUPAC digitized pKa	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
9.56	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.33	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.8	IUPAC digitized pKa	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
9.6	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.3	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.79	IUPAC digitized pKa	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
9.51	IUPAC digitized pKa	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.60000038146973	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.33000004291534	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
1.23000001907349	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
4.69000005722046	QSARToolbox	2	1	[NH3+]C[C@@H]([NH3+])C(=O)O	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	mol5345	NCC(N)C(=O)O
9.5	QSARToolbox	0	-1	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	NC[C@@H](N)C(=O)[O-]	mol5345	NCC(N)C(=O)O
6.80000019073486	QSARToolbox	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
6.69	AttenGpKa training set	1	0	NC[C@@H]([NH3+])C(=O)O,N[C@H](C[NH3+])C(=O)O,[NH3+]C[C@@H]([NH3+])C(=O)[O-]	NC[C@@H]([NH3+])C(=O)[O-],N[C@H](C[NH3+])C(=O)[O-],NC[C@@H](N)C(=O)O	mol5345	NCC(N)C(=O)O
1.84	IUPAC digitized pKa	1	0	[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O,N[C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol5346	NC(CCCCC(N)C(=O)O)C(=O)O
2.64	IUPAC digitized pKa	2	1	[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O	[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O	mol5346	NC(CCCCC(N)C(=O)O)C(=O)O
9.23	IUPAC digitized pKa	-1	-2	N[C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)[O-]	N[C@H](CCCC[C@@H](N)C(=O)[O-])C(=O)[O-]	mol5346	NC(CCCCC(N)C(=O)O)C(=O)O
9.89	IUPAC digitized pKa	0	-1	N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O,N[C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	N[C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)[O-]	mol5346	NC(CCCCC(N)C(=O)O)C(=O)O
2.62	IUPAC digitized pKa	2	1	[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O	[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O	mol5346	NC(CCCCC(N)C(=O)O)C(=O)O
9.85	IUPAC digitized pKa	0	-1	CN(C)CCC(=O)O,C[NH+](C)CCC(=O)[O-]	CN(C)CCC(=O)[O-]	mol5347	CN(C)CCC(=O)O
9.8500004	OCHEM	0	-1	CN(C)CCC(=O)O,C[NH+](C)CCC(=O)[O-]	CN(C)CCC(=O)[O-]	mol5347	CN(C)CCC(=O)O
9.85000038146973	QSARToolbox	0	-1	CN(C)CCC(=O)O,C[NH+](C)CCC(=O)[O-]	CN(C)CCC(=O)[O-]	mol5347	CN(C)CCC(=O)O
8.54	IUPAC digitized pKa	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.6	Datawarrior	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.6000004	OCHEM	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.60000038146973	QSARToolbox	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.29	AttenGpKa training set	1	0	CCOC(=O)CC[NH+](C)C	CCOC(=O)CCN(C)C	mol5348	CCOC(=O)CCN(C)C
8.22	IUPAC digitized pKa	1	0	[NH3+]CCOP(=O)(c1ccccc1)c1ccccc1	NCCOP(=O)(c1ccccc1)c1ccccc1	mol5349	NCCOP(=O)(c1ccccc1)c1ccccc1
2.16	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.36	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.98	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.13	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.31	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.76	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.07	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.47	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.22	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.46	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.44	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.76	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.3	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.51	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.95	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.23	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.46	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.06	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.26	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.35	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.85	IUPAC digitized pKa	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.23	OCHEM	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.3	Baltruschat ChEMBL	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.2	Baltruschat ChEMBL	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.7	Baltruschat ChEMBL	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
3.2	Baltruschat ChEMBL	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.2	Baltruschat ChEMBL	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
11.8900003433228	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.80000019073486	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.65999984741211	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.29999995231628	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.32999992370606	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.21000003814697	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.19000005722046	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
11.8100004196167	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.53999996185303	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.19999980926514	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.25	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.09000015258789	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.28000020980835	QSARToolbox	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
11.1099996566772	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.78999996185303	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.39000010490417	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.92000007629395	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.67000007629395	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
7.5	QSARToolbox	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.19	AttenGpKa training set	1	0	[NH3+][C@@H](CCC(=O)O)C(=O)O	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	mol5351	N[C@@H](CCC(=O)O)C(=O)O
4.45	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
9.73	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol5351	N[C@@H](CCC(=O)O)C(=O)O
2.27	IUPAC digitized pKa	1	0	[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)O	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
4.29	IUPAC digitized pKa	0	-1	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
9.66	IUPAC digitized pKa	-1	-2	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
2.09	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)O	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
4.18	AttenGpKa training set	0	-1	[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@H](O)CC(=O)O	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
9.2	AttenGpKa training set	-1	-2	N[C@H](C(=O)O)[C@H](O)CC(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]	mol5352	N[C@H](C(=O)O)C(O)CC(=O)O
2.98	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	mol5353	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
4.47	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	mol5353	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
8.45	IUPAC digitized pKa	0	-1	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	mol5353	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
11.3	IUPAC digitized pKa	-2	-3	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	NCCCC[C@H](N)C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-]	mol5353	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
7.035	IUPAC digitized pKa	1	0	CCOC(=O)CC[C@H]([NH3+])C(=O)OCC	CCOC(=O)CC[C@H](N)C(=O)OCC	mol5354	CCOC(=O)CC[C@H](N)C(=O)OCC
2.17	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
9.0	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
2.70000004768372	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
3.846	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)O	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
7.838	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	CCOC(=O)[C@@H](N)CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
7.84000015258789	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	CCOC(=O)[C@@H](N)CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
3.84999990463257	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)O	CCOC(=O)[C@@H](N)CCC(=O)O,CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]	mol5356	CCOC(=O)[C@@H](N)CCC(=O)O
2.148	IUPAC digitized pKa	1	0	CCOC(=O)CC[C@H]([NH3+])C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
9.19	IUPAC digitized pKa	0	-1	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	CCOC(=O)CC[C@H](N)C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
8.75	QSARToolbox	0	-1	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	CCOC(=O)CC[C@H](N)C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
9.1899995803833	QSARToolbox	0	-1	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	CCOC(=O)CC[C@H](N)C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
2.15000009536743	QSARToolbox	1	0	CCOC(=O)CC[C@H]([NH3+])C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol5357	CCOC(=O)CC[C@H](N)C(=O)O
9.28	IUPAC digitized pKa	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
2.17	IUPAC digitized pKa	2	1	NC(=O)CC[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@H]([NH3+])C(=O)O,NC(=[OH+])CC[C@H](N)C(O)=[OH+]	NC(=O)CC[C@H]([NH3+])C(=O)O	mol5358	NC(=O)CC[C@H](N)C(=O)O
9.13	IUPAC digitized pKa	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
9.01	IUPAC digitized pKa	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
9.34	IUPAC digitized pKa	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
9.07999992370606	QSARToolbox	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)[O-],NC(=O)CC[C@H](N)C(=O)O	NC(=O)CC[C@H](N)C(=O)[O-]	mol5358	NC(=O)CC[C@H](N)C(=O)O
2.16000008583069	QSARToolbox	2	1	NC(=O)CC[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@H]([NH3+])C(=O)O,NC(=[OH+])CC[C@H](N)C(O)=[OH+]	NC(=O)CC[C@H]([NH3+])C(=O)O	mol5358	NC(=O)CC[C@H](N)C(=O)O
2.99	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	mol5359	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
8.11	IUPAC digitized pKa	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	mol5359	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
8.07	Datawarrior	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	mol5359	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
2.99000000953674	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	mol5359	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
9.2	IUPAC digitized pKa	-1	-2	CSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O,CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-],CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-]	CSC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-]	mol5360	CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
10.3404	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
10.0478	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.7775	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.5277	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.2956	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.4176	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.398	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3795	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.364	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3508	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3404	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3318	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3212	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3194	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3971	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.1928	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.38	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.0493	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.9103	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.3503	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.7796	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.3394	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.6517	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.3312	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.53	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.3266	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.4124	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.3242	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.2988	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.32	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.1887	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.405	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.205	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.366	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.913	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.35	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.778	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.338	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.647	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.318	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.406	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.313	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.292	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
10.264	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.968	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.66	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.445	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.214	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
8.982	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.47	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.65	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.76	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.41	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.75	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.27	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.36	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.29	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.79	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.78	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.43	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.62	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.33	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.8	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.308	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.745	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.24	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.31	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.69	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.6	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.78	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.1	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.46	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.7	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.23	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.28	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.48	IUPAC digitized pKa	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
10.25	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.44	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.0	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.67	Datawarrior	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.36	Datawarrior	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.355	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.6599998	OCHEM	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.328	OCHEM	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.33999991416931	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.34999990463257	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.3659999370575	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.33800005912781	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.73999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.92000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
3.75	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
11.5200004577637	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.76000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.68000030517578	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.5900001525879	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.4300000667572	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.46000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.27999997138977	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.52000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.77999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.7299995422363	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.94999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.4399995803833	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.61999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
11.6400003433228	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.84000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
3.61999988555908	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.91300010681152	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.65170001983643	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.80000019073486	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
9.60000038146973	QSARToolbox	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
1.96000003814697	QSARToolbox	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
7.86	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
4.3	AttenGpKa training set	1	0	[NH3+]CC(=O)O	[NH3+]CC(=O)[O-],NCC(=O)O	mol180	NCC(=O)O
9.77	AttenGpKa training set	0	-1	[NH3+]CC(=O)[O-],NCC(=O)O	NCC(=O)[O-]	mol180	NCC(=O)O
3.17	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.18	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.21	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.16	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
7.78	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.14	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.25	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.23	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.15	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.11	OCHEM	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.11	OCHEM	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.18000030517578	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.10999965667725	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
8.0	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5361	C[C@H](N)C(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
8.15	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.36	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
8.05	IUPAC digitized pKa	0	-1	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol5362	C[C@H](N)C(=O)NCC(=O)NCC(=O)O
2.9	IUPAC digitized pKa	1	0	NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5363	NC(=O)C[C@H](N)C(=O)NCC(=O)O
7.25	IUPAC digitized pKa	0	-1	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	NC(=O)C[C@H](N)C(=O)NCC(=O)[O-]	mol5363	NC(=O)C[C@H](N)C(=O)NCC(=O)O
2.90000009536743	QSARToolbox	1	0	NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol5363	NC(=O)C[C@H](N)C(=O)NCC(=O)O
8.08	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
2.5	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CCO)CCO	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.11	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.753	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.6632	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.5777	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.4924	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.4133	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.3327	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.256	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.1819	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.1134	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.0421	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
7.9795	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
7.9097	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
1.81	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CCO)CCO	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.27	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.7	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.35	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.2	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
1.68	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CCO)CCO	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.14	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
1.99	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CCO)CCO	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.41	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.30000019073486	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.27000045776367	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.28999996185303	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.09000015258789	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.10999965667725	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.80000019073486	QSARToolbox	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
8.285	AttenGpKa training set	0	-1	O=C(O)CN(CCO)CCO,O=C([O-])C[NH+](CCO)CCO	O=C([O-])CN(CCO)CCO	mol5365	O=C(O)CN(CCO)CCO
2.35	IUPAC digitized pKa	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.25	IUPAC digitized pKa	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
2.29	IUPAC digitized pKa	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.07	IUPAC digitized pKa	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
2.32	Datawarrior	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.16	Datawarrior	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
2.3199999	OCHEM	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
2.34999990463257	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
2.28999996185303	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
10.0699996948242	QSARToolbox	0	-1	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	CCCCNCC(=O)[O-]	mol5366	CCCCNCC(=O)O
1.25	QSARToolbox	1	0	CCCC[NH2+]CC(=O)O	CCCC[NH2+]CC(=O)[O-],CCCCNCC(=O)O	mol5366	CCCCNCC(=O)O
8.72	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+]=C1CCCC1,O=C(O)CN=C1CCCC1	O=C([O-])CN=C1CCCC1	mol5367	O=C(O)CN=C1CCCC1
8.7200003	OCHEM	0	-1	O=C([O-])C[NH+]=C1CCCC1,O=C(O)CN=C1CCCC1	O=C([O-])CN=C1CCCC1	mol5367	O=C(O)CN=C1CCCC1
9.48	IUPAC digitized pKa	0	-1	O=C(O)CN=C1CCCCC1,O=C([O-])C[NH+]=C1CCCCC1	O=C([O-])CN=C1CCCCC1	mol5368	O=C(O)CN=C1CCCCC1
9.4799995	OCHEM	0	-1	O=C(O)CN=C1CCCCC1,O=C([O-])C[NH+]=C1CCCCC1	O=C([O-])CN=C1CCCCC1	mol5368	O=C(O)CN=C1CCCCC1
2.04	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(=O)O	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.47	IUPAC digitized pKa	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
1.97	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(=O)O	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.51	IUPAC digitized pKa	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
1.98	Datawarrior	1	0	CC[NH+](CC)CC(=O)O	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.5	Datawarrior	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
2.03999996185303	QSARToolbox	1	0	CC[NH+](CC)CC(=O)O	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.4700002670288	QSARToolbox	0	-1	CCN(CC)CC(=O)O,CC[NH+](CC)CC(=O)[O-]	CCN(CC)CC(=O)[O-]	mol5369	CCN(CC)CC(=O)O
10.3371	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
10.1317	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.94	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.7583	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.5803	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.868	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.8	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.08	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
1.94	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.06	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.88	IUPAC digitized pKa	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
1.99	Datawarrior	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.81	Datawarrior	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.8100004	OCHEM	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.07999992370605	QSARToolbox	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
2.05999994277954	QSARToolbox	1	0	C[NH+](C)CC(=O)O	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.80000019073486	QSARToolbox	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
9.825	AttenGpKa training set	0	-1	CN(C)CC(=O)O,C[NH+](C)CC(=O)[O-]	CN(C)CC(=O)[O-]	mol5370	CN(C)CC(=O)O
3.11	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)NCC(=O)O	C[NH+](C)CC(=O)NCC(=O)[O-],CN(C)CC(=O)NCC(=O)O	mol5371	CN(C)CC(=O)NCC(=O)O
8.09	IUPAC digitized pKa	0	-1	C[NH+](C)CC(=O)NCC(=O)[O-],CN(C)CC(=O)NCC(=O)O	CN(C)CC(=O)NCC(=O)[O-]	mol5371	CN(C)CC(=O)NCC(=O)O
3.16000008583069	QSARToolbox	1	0	C[NH+](C)CC(=O)NCC(=O)O	C[NH+](C)CC(=O)NCC(=O)[O-],CN(C)CC(=O)NCC(=O)O	mol5371	CN(C)CC(=O)NCC(=O)O
7.78	IUPAC digitized pKa	0	-1	CC(C)C[C@@H](C(=O)NCC(=O)[O-])[NH+](C)C,CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C	CC(C)C[C@@H](C(=O)NCC(=O)[O-])N(C)C	mol5372	CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C
2.34	IUPAC digitized pKa	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.23	IUPAC digitized pKa	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
2.3	IUPAC digitized pKa	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.1	IUPAC digitized pKa	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
2.31	Datawarrior	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.16	Datawarrior	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
2.3099999	OCHEM	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
2.33999991416931	QSARToolbox	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
10.2299995422363	QSARToolbox	0	-1	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	CCNCC(=O)[O-]	mol5373	CCNCC(=O)O
1.23000001907349	QSARToolbox	1	0	CC[NH2+]CC(=O)O	CC[NH2+]CC(=O)[O-],CCNCC(=O)O	mol5373	CCNCC(=O)O
3.15	IUPAC digitized pKa	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol5374	NC(=O)CC[C@H](N)C(=O)NCC(=O)O
7.52	IUPAC digitized pKa	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	NC(=O)CC[C@H](N)C(=O)NCC(=O)[O-]	mol5374	NC(=O)CC[C@H](N)C(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol5374	NC(=O)CC[C@H](N)C(=O)NCC(=O)O
3.1574	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1495	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1444	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1409	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1397	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.141	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.142	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1459	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1519	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.1599	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.201	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.944	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.166	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.594	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.148	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.252	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.948	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.668	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.083	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.265	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.27	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.33	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.16	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.2	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.04	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.21	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
7.92	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.18	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.09	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.4	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
2.97	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.84	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.01	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.3	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.22	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.17	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.12	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.13	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.89	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.2	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.23	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.13	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.29	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.46	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.15	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.25	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.21	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.22	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.08	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.09	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.15	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.1	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.23	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.71	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.01	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.5	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.64	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.11	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.97	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.86	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.31	Datawarrior	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3100004	OCHEM	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.27000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.26999998092651	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.07999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.32999992370605	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.16000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.27999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.96999979019165	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.01000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.22000002861023	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.06999969482422	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.17000007629395	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.03999996185303	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
8.22999954223633	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
7.8600001335144	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.26000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
10.8500003814697	QSARToolbox	-1	-2	NCC(=O)NCC(=O)[O-]	NCC(=O)[N-]CC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.3100004196167	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
8.39999961853027	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)[O-]	mol5375	NCC(=O)NCC(=O)O
3.14	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.46	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)O	mol5375	NCC(=O)NCC(=O)O
3.225	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.09	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.28	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.0	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.21	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.23	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.256	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.069	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.183	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.12	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.02	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.11	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.01	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.06	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.3	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.96	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.79	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.27	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.9	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.18	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.87	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.71	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.55	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.57	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.74	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.51	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.94	OCHEM	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.23	OCHEM	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.22000002861023	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.23000001907349	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.25999999046326	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.73999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.29999995231628	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.10999965667725	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.24000000953674	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.5	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.19999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.09000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
8.06999969482422	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.90999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.76000022888184	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.19000005722046	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.28999996185303	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
3.26	AttenGpKa training set	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.91	AttenGpKa training set	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)[O-]	mol23	NCC(=O)NCC(=O)NCC(=O)O
7.95	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.11	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
8.06	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.99	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.05	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.75	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.25	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.98	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.63	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.17	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.88	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.24	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.89	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.38	OCHEM	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.10999989509583	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.94000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.90999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
8.0600004196167	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.21000003814697	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.94999980926514	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol26	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.23	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)NCC(=O)O	[NH3+]CC(=O)N[C@@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O	mol5377	NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O
7.99	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O	NCC(=O)N[C@@H](CO)C(=O)NCC(=O)[O-]	mol5377	NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O
2.35	IUPAC digitized pKa	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
10.12	IUPAC digitized pKa	0	-1	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	CC(C)CNCC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
2.3499999	OCHEM	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
2.34999990463257	QSARToolbox	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
1.12000000476837	QSARToolbox	1	0	CC(C)C[NH2+]CC(=O)O	CC(C)CNCC(=O)O,CC(C)C[NH2+]CC(=O)[O-]	mol5378	CC(C)CNCC(=O)O
2.36	IUPAC digitized pKa	1	0	CC(C)[NH2+]CC(=O)O	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	mol5379	CC(C)NCC(=O)O
10.06	IUPAC digitized pKa	0	-1	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	CC(C)NCC(=O)[O-]	mol5379	CC(C)NCC(=O)O
2.35	Datawarrior	1	0	CC(C)[NH2+]CC(=O)O	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	mol5379	CC(C)NCC(=O)O
2.3499999	OCHEM	1	0	CC(C)[NH2+]CC(=O)O	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	mol5379	CC(C)NCC(=O)O
2.34999990463257	QSARToolbox	1	0	CC(C)[NH2+]CC(=O)O	CC(C)[NH2+]CC(=O)[O-],CC(C)NCC(=O)O	mol5379	CC(C)NCC(=O)O
3.25	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.28	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.0	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.15	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
7.65	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
8.13	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
7.96	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)[O-]	mol5380	CC(C)C[C@H](N)C(=O)NCC(=O)O
3.28	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
7.97	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
7.7	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.27	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.25	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.25999999046326	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
7.66	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	mol5381	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O
3.13	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.62	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.11	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
8.41	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.07	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.74	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.38000011444092	QSARToolbox	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
7.61999988555908	QSARToolbox	0	-1	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol5382	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
3.19	IUPAC digitized pKa	1	0	O=C(O)CNC(=O)[C@@H]1CCC[NH2+]1	O=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)[C@@H]1CCCN1	mol5383	O=C(O)CNC(=O)[C@@H]1CCCN1
8.97	IUPAC digitized pKa	0	-1	O=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)[C@@H]1CCCN1	O=C([O-])CNC(=O)[C@@H]1CCCN1	mol5383	O=C(O)CNC(=O)[C@@H]1CCCN1
2.35	IUPAC digitized pKa	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.19	IUPAC digitized pKa	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
2.28	IUPAC digitized pKa	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.03	IUPAC digitized pKa	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
2.31	Datawarrior	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
2.3099999	OCHEM	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.11	OCHEM	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
2.34999990463257	QSARToolbox	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
1.19000005722046	QSARToolbox	1	0	CCC[NH2+]CC(=O)O	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	mol5384	CCCNCC(=O)O
10.1899995803833	QSARToolbox	0	-1	CCC[NH2+]CC(=O)[O-],CCCNCC(=O)O	CCCNCC(=O)[O-]	mol5384	CCCNCC(=O)O
3.1	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)NCC(=O)O	[NH3+][C@@H](CO)C(=O)NCC(=O)[O-],N[C@@H](CO)C(=O)NCC(=O)O	mol5385	N[C@@H](CO)C(=O)NCC(=O)O
7.33	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CO)C(=O)NCC(=O)[O-],N[C@@H](CO)C(=O)NCC(=O)O	N[C@@H](CO)C(=O)NCC(=O)[O-]	mol5385	N[C@@H](CO)C(=O)NCC(=O)O
3.1	IUPAC digitized pKa	4	3	[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)O)(C(=O)C[NH3+])C(=O)C[NH3+]	NCC(=O)C(C(=O)O)(C(=O)C[NH3+])N(C(=O)C[NH3+])C(=O)C[NH3+],NCC(=O)N(C(=O)C[NH3+])C(C(=O)O)(C(=O)C[NH3+])C(=O)C[NH3+],[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)C[NH3+])C(=O)C[NH3+]	mol5386	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN
8.02	IUPAC digitized pKa	0	-1	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)C[NH3+],NCC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)CN)C(=O)CN	NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)CN	mol5386	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN
3.05	IUPAC digitized pKa	4	3	[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)O)(C(=O)C[NH3+])C(=O)C[NH3+]	NCC(=O)C(C(=O)O)(C(=O)C[NH3+])N(C(=O)C[NH3+])C(=O)C[NH3+],NCC(=O)N(C(=O)C[NH3+])C(C(=O)O)(C(=O)C[NH3+])C(=O)C[NH3+],[NH3+]CC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)C[NH3+])C(=O)C[NH3+]	mol5386	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN
7.7	IUPAC digitized pKa	0	-1	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)C[NH3+],NCC(=O)N(C(=O)C[NH3+])C(C(=O)[O-])(C(=O)CN)C(=O)CN	NCC(=O)N(C(=O)CN)C(C(=O)[O-])(C(=O)CN)C(=O)CN	mol5386	NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN
3.23	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
8.0	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-]	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
8.02	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-]	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
7.53	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-]	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
3.21000003814697	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol5387	CC(C)[C@H](N)C(=O)NCC(=O)O
7.83	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.64	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.69	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.4	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.09	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
8.38	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.72	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.41	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.25	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.1	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.84	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.75	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.65	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.56	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.48	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.38	IUPAC digitized pKa	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.74	Datawarrior	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.6	OCHEM	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.7399998	OCHEM	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.73000001907349	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.94999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.88000011444092	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
8.22000026702881	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.57999992370606	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
6.84000015258789	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.90000009536743	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.69999980926514	QSARToolbox	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.79	AttenGpKa training set	1	0	CCOC(=O)C[NH3+]	CCOC(=O)CN	mol199	CCOC(=O)CN
7.73	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.59	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.44	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.66	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.33	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.0	IUPAC digitized pKa	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.64	Datawarrior	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.63	OCHEM	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.6399999	OCHEM	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.51000022888184	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.80000019073486	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.65999984741211	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.59000015258789	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.65000009536743	QSARToolbox	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.75	AttenGpKa training set	1	0	COC(=O)C[NH3+]	COC(=O)CN	mol1797	COC(=O)CN
7.75	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.68	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.71	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.92	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.76	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.915	AttenGpKa training set	1	0	CCOC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CN	mol5389	CCOC(=O)CNC(=O)CN
7.91	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CNC(=O)CN	mol5390	CCOC(=O)CNC(=O)CNC(=O)CN
7.81	IUPAC digitized pKa	1	0	CCOC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+]	CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN	mol5391	CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN
2.82	IUPAC digitized pKa	1	0	NC(N)=[NH+]CC(=O)O	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	mol5392	NC(N)=NCC(=O)O
2.8199999332428	QSARToolbox	1	0	NC(N)=[NH+]CC(=O)O	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	mol5392	NC(N)=NCC(=O)O
10.8	AttenGpKa training set	0	-1	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	NC(N)=NCC(=O)[O-]	mol5392	NC(N)=NCC(=O)O
2.98	AttenGpKa training set	1	0	NC(N)=[NH+]CC(=O)O	NC(N)=[NH+]CC(=O)[O-],NC(N)=NCC(=O)O	mol5392	NC(N)=NCC(=O)O
6.05	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.12	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.08	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.81	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.11	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.2	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
5.97	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.76	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
5.96	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.82	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.04	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.24	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.12	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.17	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.9	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.5	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.75	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.8	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.33	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.2	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.26000022888184	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.48999977111816	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.0	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.76999998092651	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.01000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.27999973297119	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.82000005245209	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.69000005722046	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.64999997615814	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.79999995231628	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.07999992370606	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.05000019073486	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.1399998664856	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.39999961853027	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.19999980926514	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.17000007629395	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
6.1	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
9.18	AttenGpKa training set	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
14.37	AttenGpKa training set	-1	-2	N[C@@H](Cc1cnc[n-]1)C(=O)O,N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc[n-]1)C(=O)[O-]	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
1.77	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc[nH]1)C(=O)O	mol5393	N[C@@H](Cc1cnc[nH]1)C(=O)O
7.08	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol5394	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.05	AttenGpKa training set	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol5394	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.45	IUPAC digitized pKa	2	1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.02	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.82	IUPAC digitized pKa	0	-1	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.98	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.02	AttenGpKa training set	2	1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol5396	N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
1.93	IUPAC digitized pKa	2	1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
2.95	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
6.93	IUPAC digitized pKa	0	-1	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)O,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
8.72	IUPAC digitized pKa	-1	-2	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)O,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-]	N[C@@H](CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)O	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
1.92999994754791	QSARToolbox	2	1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
2.72	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O,[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
8.18	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]	N[C@@H](Cc1nc(I)[n-]c1I)C(=O)O,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
9.76	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1nc(I)[n-]c1I)C(=O)O,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
2.72000002861023	QSARToolbox	1	0	[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O,[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
6.79	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.2	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
2.66	IUPAC digitized pKa	2	1	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.77	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.24	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.14000034332275	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.76999998092651	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
1.65	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)O	[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)O,[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)O	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
4.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)O,[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-],N[C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)O	N[C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-],N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
8.62	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-],N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc(I)[nH]1)C(=O)[O-],N[C@@H](Cc1cnc(I)[n-]1)C(=O)O	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
12.4	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1cnc(I)[nH]1)C(=O)[O-],N[C@@H](Cc1cnc(I)[n-]1)C(=O)O	N[C@@H](Cc1cnc(I)[n-]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
1.84	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)O	N[C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)O,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O
8.47	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)O,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]	N[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-],N[C@@H](Cc1c[n-]c(S)n1)C(=O)O,N[C@@H](Cc1c[nH]c([S-])n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O
11.4	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-],N[C@@H](Cc1c[n-]c(S)n1)C(=O)O,N[C@@H](Cc1c[nH]c([S-])n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]	N[C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-],N[C@@H](Cc1c[n-]c(S)n1)C(=O)[O-],N[C@@H](Cc1c[n-]c([S-])n1)C(=O)O	mol5401	N[C@@H](Cc1c[nH]c(S)n1)C(=O)O
7.64	IUPAC digitized pKa	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol5402	NC(=O)[C@@H](N)Cc1c[nH]cn1
5.78	IUPAC digitized pKa	2	1	NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	mol5402	NC(=O)[C@@H](N)Cc1c[nH]cn1
7.33	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.38	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.23	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.01	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
8.02	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.84	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.58	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.51	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.34	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.39	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.06	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.16	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.3	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.35	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.6	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.32999992370606	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.38000011444092	QSARToolbox	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
7.1	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	COC(=O)[C@@H](N)Cc1cnc[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
5.2	AttenGpKa training set	2	1	COC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	COC(=O)[C@@H]([NH3+])Cc1cnc[nH]1,COC(=O)[C@@H](N)Cc1c[nH+]c[nH]1	mol5403	COC(=O)[C@@H](N)Cc1cnc[nH]1
2.222	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCS)C(=O)O	[NH3+][C@@H](CCS)C(=O)[O-],[NH3+][C@@H](CC[S-])C(=O)O,N[C@@H](CCS)C(=O)O	mol653	N[C@@H](CCS)C(=O)O
8.87	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CCS)C(=O)[O-],[NH3+][C@@H](CC[S-])C(=O)O,N[C@@H](CCS)C(=O)O	N[C@@H](CCS)C(=O)[O-],N[C@@H](CC[S-])C(=O)O,[NH3+][C@@H](CC[S-])C(=O)[O-]	mol653	N[C@@H](CCS)C(=O)O
10.86	IUPAC digitized pKa	-1	-2	N[C@@H](CCS)C(=O)[O-],N[C@@H](CC[S-])C(=O)O,[NH3+][C@@H](CC[S-])C(=O)[O-]	N[C@@H](CC[S-])C(=O)[O-]	mol653	N[C@@H](CCS)C(=O)O
8.7	OCHEM	0	-1	[NH3+][C@@H](CCS)C(=O)[O-],[NH3+][C@@H](CC[S-])C(=O)O,N[C@@H](CCS)C(=O)O	N[C@@H](CCS)C(=O)[O-],N[C@@H](CC[S-])C(=O)O,[NH3+][C@@H](CC[S-])C(=O)[O-]	mol653	N[C@@H](CCS)C(=O)O
2.96	IUPAC digitized pKa	1	0	O=C(O)[C@H](O)Cn1cc[nH+]c1	O=C(O)[C@H](O)Cn1ccnc1,O=C([O-])[C@H](O)Cn1cc[nH+]c1	mol5405	O=C(O)C(O)Cn1ccnc1
7.35	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)Cn1ccnc1,O=C([O-])[C@H](O)Cn1cc[nH+]c1	O=C([O-])[C@H](O)Cn1ccnc1	mol5405	O=C(O)C(O)Cn1ccnc1
4.26	IUPAC digitized pKa	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.62	IUPAC digitized pKa	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
4.43	IUPAC digitized pKa	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.0	IUPAC digitized pKa	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
4.2600002	OCHEM	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.6199999	OCHEM	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
4.26000022888184	QSARToolbox	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.51	AttenGpKa training set	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1,O=C(O)CCCc1c[nH]cn1	O=C([O-])CCCc1c[nH]cn1,O=C(O)CCCc1c[n-]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.95	IUPAC digitized pKa	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol5407	NC(=O)[C@@H](N)CC(=O)O
2.97	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])CC(=O)O	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	mol5407	NC(=O)[C@@H](N)CC(=O)O
8.02	IUPAC digitized pKa	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol5407	NC(=O)[C@@H](N)CC(=O)O
2.97000002861023	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])CC(=O)O	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	mol5407	NC(=O)[C@@H](N)CC(=O)O
7.88	IUPAC digitized pKa	0	-1	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	NC(=O)[C@@H](N)CCC(=O)[O-]	mol5408	NC(=O)C(N)CCC(=O)O
3.81	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])CCC(=O)O	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	mol5408	NC(=O)C(N)CCC(=O)O
8.27	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	NC(=O)[C@@H](N)CCC(=O)[O-]	mol5408	NC(=O)C(N)CCC(=O)O
3.01	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CCC(=O)O	NC(=O)[C@@H]([NH3+])CCC(=O)[O-],NC(=O)[C@@H](N)CCC(=O)O	mol5408	NC(=O)C(N)CCC(=O)O
2.365	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.46	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.338	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.1	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.318	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.758	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.317	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.439	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.332	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.157	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.3	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.785	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.66	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.7	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.31	Datawarrior	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.77	Datawarrior	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.32	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.76	OCHEM	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.3400001525879	QSARToolbox	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
10.5299997329712	QSARToolbox	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
9.68	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol5409	CC[C@H](C)[C@H](N)C(=O)O
8.0	IUPAC digitized pKa	0	-1	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@H](C)[C@H](NC(=O)CN)C(=O)[O-]	mol5410	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O
8.41	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@H](C)[C@H](NC(=O)CN)C(=O)[O-]	mol5410	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O
2.72	IUPAC digitized pKa	1	0	[NH3+]C[C@H](O)C(=O)O	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	mol5411	NCC(O)C(=O)O
9.33	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	NC[C@H](O)C(=O)[O-]	mol5411	NCC(O)C(=O)O
9.27	Datawarrior	0	-1	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	NC[C@H](O)C(=O)[O-]	mol5411	NCC(O)C(=O)O
2.78	Datawarrior	1	0	[NH3+]C[C@H](O)C(=O)O	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	mol5411	NCC(O)C(=O)O
9.2700005	OCHEM	0	-1	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	NC[C@H](O)C(=O)[O-]	mol5411	NCC(O)C(=O)O
2.77999997138977	QSARToolbox	1	0	[NH3+]C[C@H](O)C(=O)O	[NH3+]C[C@H](O)C(=O)[O-],NC[C@H](O)C(=O)O	mol5411	NCC(O)C(=O)O
2.383	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
10.454	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.348	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
10.095	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.328	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.744	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.327	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.434	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.333	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.142	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.39	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.54	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.92	IUPAC digitized pKa	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.33	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.3	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.6	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.38	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.61	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
9.77000045776367	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
3.61999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.44000005722046	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.36999988555908	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
3.75	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
4.21999979019165	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
2.34	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol5412	CC(C)C[C@H](N)C(=O)O
9.69	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol5412	CC(C)C[C@H](N)C(=O)O
3.1532	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1586	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1633	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1688	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.18	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1897	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1998	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.212	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.2258	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.2412	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.41	IUPAC digitized pKa	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.17	IUPAC digitized pKa	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.38000011444092	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.13000011444092	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.09999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.28999996185303	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.13000011444092	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.24000000953674	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
8.43	AttenGpKa training set	0	-1	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)O	CC(C)C[C@H](NC(=O)CN)C(=O)[O-]	mol5413	CC(C)C[C@H](NC(=O)CN)C(=O)O
3.08	IUPAC digitized pKa	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
7.45	IUPAC digitized pKa	0	-1	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
3.07999992370605	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
7.44999980926514	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)[O-]	mol5414	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O
2.045	IUPAC digitized pKa	1	0	C[C@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@H](C[C@H](N)C(=O)O)C(F)(F)F	mol5415	CC(C[C@H](N)C(=O)O)C(F)(F)F
8.947	IUPAC digitized pKa	0	-1	C[C@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@H](C[C@H](N)C(=O)O)C(F)(F)F	C[C@H](C[C@H](N)C(=O)[O-])C(F)(F)F	mol5415	CC(C[C@H](N)C(=O)O)C(F)(F)F
7.8	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol5416	CC(C)C[C@H](N)C(N)=O
7.57	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
7.66	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
7.35	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
7.06	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
7.61999988555908	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
7.63	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CC(C)C	CCOC(=O)[C@@H](N)CC(C)C	mol1795	CCOC(=O)[C@@H](N)CC(C)C
8.9	IUPAC digitized pKa	0	-1	NC(N)=NCCO[P@](=O)(O)OC[C@H]([NH3+])C(=O)[O-],NC(N)=[NH+]CCO[P@](=O)(O)OC[C@H](N)C(=O)[O-],NC(N)=[NH+]CCO[P@](=O)([O-])OC[C@H](N)C(=O)O,NC(N)=[NH+]CCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)O,NC(N)=NCCO[P@](=O)(O)OC[C@H](N)C(=O)O	NC(N)=NCCO[P@](=O)([O-])OC[C@H](N)C(=O)O,NC(N)=NCCO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],NC(N)=NCCO[P@](=O)(O)OC[C@H](N)C(=O)[O-],NC(N)=[NH+]CCO[P@](=O)([O-])OC[C@H](N)C(=O)[O-]	mol5417	NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O
10.26	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
11.83	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.95	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
11.46	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.53	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.94	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.26	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.63	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.12	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.24	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.78	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.16	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.18	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.79	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.15	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.16	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.81	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.18	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
8.95	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.53	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.06	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.54	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.03	IUPAC digitized pKa	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.25	Baltruschat ChEMBL	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.61	Baltruschat ChEMBL	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.18000030517578	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
2.1800000667572	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.7200002670288	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.16000008583069	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6999998092651	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6300001144409	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.26000022888184	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.789999961853	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.35999965667725	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
8.13000011444092	QSARToolbox	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
2.045	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.02	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	mol5418	NCCCC[C@H](N)C(=O)O
10.64	AttenGpKa training set	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)O	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.1	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.17	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.2	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.22	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.27	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.37	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.13	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.73	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.125	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.28	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.15	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.12	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
8.92	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.04	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.08	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.31	IUPAC digitized pKa	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
2.2	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
2.20000004768372	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
2.69000005722046	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol5419	CSCC[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
8.86999988555908	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
9.29	AttenGpKa training set	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol5419	CSCC[C@H](N)C(=O)O
3.2	IUPAC digitized pKa	1	0	CSCC[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O	mol5420	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
7.5	IUPAC digitized pKa	0	-1	CSCC[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-]	mol5420	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
7.4	IUPAC digitized pKa	0	-1	CSCC[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-]	mol5420	CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O
7.53	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(N)=O	CSCC[C@H](N)C(N)=O	mol5421	CSCC[C@H](N)C(N)=O
2.394	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
10.546	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.356	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
10.19	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.335	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.834	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.324	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.513	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.328	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.224	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.33	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.82	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.97	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.879	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.63	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.92	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.76000022888184	QSARToolbox	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
2.39	AttenGpKa training set	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	mol5422	CCCC[C@H](N)C(=O)O
9.795	AttenGpKa training set	0	-1	CCCC[C@H]([NH3+])C(=O)[O-],CCCC[C@H](N)C(=O)O	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.16	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol5423	N[C@@H](CCCC(F)(F)F)C(=O)O
9.463	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	N[C@@H](CCCC(F)(F)F)C(=O)[O-]	mol5423	N[C@@H](CCCC(F)(F)F)C(=O)O
2.376	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
10.508	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.34	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
10.154	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.318	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.808	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.309	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.49	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.313	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.198	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.3	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.78	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.869	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.87	IUPAC digitized pKa	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
9.785	AttenGpKa training set	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.36	AttenGpKa training set	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol5424	CCC[C@H](N)C(=O)O
2.04	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol5425	N[C@@H](CCC(F)(F)F)C(=O)O
8.916	IUPAC digitized pKa	0	-1	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	N[C@@H](CCC(F)(F)F)C(=O)[O-]	mol5425	N[C@@H](CCC(F)(F)F)C(=O)O
1.705	IUPAC digitized pKa	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.69	IUPAC digitized pKa	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.755	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.66	IUPAC digitized pKa	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.79	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
1.94	IUPAC digitized pKa	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.65	IUPAC digitized pKa	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.76	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.98	IUPAC digitized pKa	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.73	IUPAC digitized pKa	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
10.5100002288818	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.69999980926514	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
10.5900001525879	QSARToolbox	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
8.39000034332275	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol5426	NCCC[C@H](N)C(=O)O
2.10999989509583	QSARToolbox	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
1.71	AttenGpKa training set	2	1	[NH3+]CCC[C@H]([NH3+])C(=O)O	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	mol5426	NCCC[C@H](N)C(=O)O
9.18	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.58	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.24	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.01	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.34	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.16	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.15	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.02	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.02	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.2	OCHEM	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.31	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.08	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.32000017166138	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.89000034332275	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.91999995708466	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.38000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.47999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.26999998092651	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.94999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.71000003814697	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.22999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.09000015258789	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.8199999332428	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.05000019073486	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.83000004291534	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.225	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.355	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.23	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)O	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	mol5428	N[C@@H](Cc1ccccc1Cl)C(=O)O
8.94	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	N[C@@H](Cc1ccccc1Cl)C(=O)[O-]	mol5428	N[C@@H](Cc1ccccc1Cl)C(=O)O
2.17	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cccc(Cl)c1)C(=O)O	[NH3+][C@@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@@H](Cc1cccc(Cl)c1)C(=O)O	mol5429	N[C@@H](Cc1cccc(Cl)c1)C(=O)O
8.91	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@@H](Cc1cccc(Cl)c1)C(=O)O	N[C@@H](Cc1cccc(Cl)c1)C(=O)[O-]	mol5429	N[C@@H](Cc1cccc(Cl)c1)C(=O)O
2.08	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	mol5430	N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
8.96	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-]	mol5430	N[C@@H](Cc1ccc(Cl)cc1)C(=O)O
2.32	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.72	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.96	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
11.79	IUPAC digitized pKa	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.03	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.21	OCHEM	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.77	OCHEM	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.81	OCHEM	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
12.73	OCHEM	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.60000038146973	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.77000045776367	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
9.6899995803833	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.29	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
8.76	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
12.14	AttenGpKa training set	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol5431	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
2.12	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1F)C(=O)O	[NH3+][C@@H](Cc1ccccc1F)C(=O)[O-],N[C@@H](Cc1ccccc1F)C(=O)O	mol5432	N[C@@H](Cc1ccccc1F)C(=O)O
9.01	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1F)C(=O)[O-],N[C@@H](Cc1ccccc1F)C(=O)O	N[C@@H](Cc1ccccc1F)C(=O)[O-]	mol5432	N[C@@H](Cc1ccccc1F)C(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cccc(F)c1)C(=O)O	[NH3+][C@@H](Cc1cccc(F)c1)C(=O)[O-],N[C@@H](Cc1cccc(F)c1)C(=O)O	mol5433	N[C@@H](Cc1cccc(F)c1)C(=O)O
8.98	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cccc(F)c1)C(=O)[O-],N[C@@H](Cc1cccc(F)c1)C(=O)O	N[C@@H](Cc1cccc(F)c1)C(=O)[O-]	mol5433	N[C@@H](Cc1cccc(F)c1)C(=O)O
2.13	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(F)cc1)C(=O)O	N[C@@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(F)cc1)C(=O)[O-]	mol5434	N[C@@H](Cc1ccc(F)cc1)C(=O)O
9.05	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(F)cc1)C(=O)[O-]	N[C@@H](Cc1ccc(F)cc1)C(=O)[O-]	mol5434	N[C@@H](Cc1ccc(F)cc1)C(=O)O
2.12	IUPAC digitized pKa	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)c(F)c1	COc1ccc(C[C@H](N)C(=O)O)c(F)c1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])c(F)c1	mol5435	COc1ccc(C[C@H](N)C(=O)O)c(F)c1
9.03	IUPAC digitized pKa	0	-1	COc1ccc(C[C@H](N)C(=O)O)c(F)c1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])c(F)c1	COc1ccc(C[C@H](N)C(=O)[O-])c(F)c1	mol5435	COc1ccc(C[C@H](N)C(=O)O)c(F)c1
3.12	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.17	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.32	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.15999984741211	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
2.9300000667572	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.63000011444092	QSARToolbox	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
4.13000011444092	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.28	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
1.99	IUPAC digitized pKa	1	0	N[C@@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-],NS(=O)(=O)c1ccc(C[C@H]([NH3+])C(=O)O)cc1	N[C@@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,NS(=O)(=O)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5439	N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
8.64	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,NS(=O)(=O)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-],[NH-]S(=O)(=O)c1ccc(C[C@H](N)C(=O)O)cc1	mol5439	N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
10.26	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-],[NH-]S(=O)(=O)c1ccc(C[C@H](N)C(=O)O)cc1	[NH-]S(=O)(=O)c1ccc(C[C@H](N)C(=O)[O-])cc1	mol5439	N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
7.22	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccccc1	NC(=O)[C@@H](N)Cc1ccccc1	mol5440	NC(=O)[C@@H](N)Cc1ccccc1
7.45	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccccc1	NC(=O)[C@@H](N)Cc1ccccc1	mol5440	NC(=O)[C@@H](N)Cc1ccccc1
7.26000022888184	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccccc1	NC(=O)[C@@H](N)Cc1ccccc1	mol5440	NC(=O)[C@@H](N)Cc1ccccc1
7.06	IUPAC digitized pKa	2	1	NC(=[NH+]O)[C@@H]([NH3+])Cc1ccccc1	NC(=NO)[C@@H]([NH3+])Cc1ccccc1,NC(=[NH+]O)[C@@H](N)Cc1ccccc1	mol5441	NC(=NO)C(N)Cc1ccccc1
7.0599999	OCHEM	2	1	NC(=[NH+]O)[C@@H]([NH3+])Cc1ccccc1	NC(=NO)[C@@H]([NH3+])Cc1ccccc1,NC(=[NH+]O)[C@@H](N)Cc1ccccc1	mol5441	NC(=NO)C(N)Cc1ccccc1
7.05999994277954	QSARToolbox	2	1	NC(=[NH+]O)[C@@H]([NH3+])Cc1ccccc1	NC(=NO)[C@@H]([NH3+])Cc1ccccc1,NC(=[NH+]O)[C@@H](N)Cc1ccccc1	mol5441	NC(=NO)C(N)Cc1ccccc1
7.06	IUPAC digitized pKa	1	0	NNC(=O)[C@@H]([NH3+])Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[NH3+]	NNC(=O)[C@@H](N)Cc1ccccc1	mol5442	NNC(=O)C(N)Cc1ccccc1
7.0599999	OCHEM	1	0	NNC(=O)[C@@H]([NH3+])Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[NH3+]	NNC(=O)[C@@H](N)Cc1ccccc1	mol5442	NNC(=O)C(N)Cc1ccccc1
7.05999994277954	QSARToolbox	1	0	NNC(=O)[C@@H]([NH3+])Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[NH3+]	NNC(=O)[C@@H](N)Cc1ccccc1	mol5442	NNC(=O)C(N)Cc1ccccc1
7.0	IUPAC digitized pKa	1	0	COC(=O)[C@H]([NH3+])Cc1ccccc1	COC(=O)[C@H](N)Cc1ccccc1	mol5443	COC(=O)C(N)Cc1ccccc1
7.3899998664856	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])Cc1ccccc1	COC(=O)[C@H](N)Cc1ccccc1	mol5443	COC(=O)C(N)Cc1ccccc1
1.83	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1ccccc1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
4.39	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
4.59	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
1.83000004291534	QSARToolbox	1	0	O=C(O)C[NH2+]c1ccccc1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
3.98	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1ccccc1,O=C(O)CNc1ccccc1	O=C([O-])CNc1ccccc1	mol5445	O=C(O)CNc1ccccc1
1.14	IUPAC digitized pKa	1	0	CC(=O)c1cccc([NH2+]CC(=O)O)c1	CC(=O)c1cccc([NH2+]CC(=O)[O-])c1,CC(=O)c1cccc(NCC(=O)O)c1	mol5446	CC(=O)c1cccc(NCC(=O)O)c1
3.93	IUPAC digitized pKa	0	-1	CC(=O)c1cccc([NH2+]CC(=O)[O-])c1,CC(=O)c1cccc(NCC(=O)O)c1	CC(=O)c1cccc(NCC(=O)[O-])c1	mol5446	CC(=O)c1cccc(NCC(=O)O)c1
1.05	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1cccc(Cl)c1	O=C(O)CNc1cccc(Cl)c1,O=C([O-])C[NH2+]c1cccc(Cl)c1	mol5447	O=C(O)CNc1cccc(Cl)c1
3.93	IUPAC digitized pKa	0	-1	O=C(O)CNc1cccc(Cl)c1,O=C([O-])C[NH2+]c1cccc(Cl)c1	O=C([O-])CNc1cccc(Cl)c1	mol5447	O=C(O)CNc1cccc(Cl)c1
1.46	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1ccc(Cl)cc1	O=C([O-])C[NH2+]c1ccc(Cl)cc1,O=C(O)CNc1ccc(Cl)cc1	mol5448	O=C(O)CNc1ccc(Cl)cc1
4.04	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1ccc(Cl)cc1,O=C(O)CNc1ccc(Cl)cc1	O=C([O-])CNc1ccc(Cl)cc1	mol5448	O=C(O)CNc1ccc(Cl)cc1
0.28	IUPAC digitized pKa	1	0	N#Cc1cccc([NH2+]CC(=O)O)c1	N#Cc1cccc([NH2+]CC(=O)[O-])c1,N#Cc1cccc(NCC(=O)O)c1	mol5449	N#Cc1cccc(NCC(=O)O)c1
3.78	IUPAC digitized pKa	0	-1	N#Cc1cccc([NH2+]CC(=O)[O-])c1,N#Cc1cccc(NCC(=O)O)c1	N#Cc1cccc(NCC(=O)[O-])c1	mol5449	N#Cc1cccc(NCC(=O)O)c1
1.68	IUPAC digitized pKa	1	0	COc1cccc([NH2+]CC(=O)O)c1	COc1cccc([NH2+]CC(=O)[O-])c1,COc1cccc(NCC(=O)O)c1	mol5450	COc1cccc(NCC(=O)O)c1
4.135	IUPAC digitized pKa	0	-1	COc1cccc([NH2+]CC(=O)[O-])c1,COc1cccc(NCC(=O)O)c1	COc1cccc(NCC(=O)[O-])c1	mol5450	COc1cccc(NCC(=O)O)c1
2.08	IUPAC digitized pKa	1	0	COc1ccc([NH2+]CC(=O)O)cc1	COc1ccc([NH2+]CC(=O)[O-])cc1,COc1ccc(NCC(=O)O)cc1	mol5451	COc1ccc(NCC(=O)O)cc1
5.096	IUPAC digitized pKa	0	-1	COc1ccc([NH2+]CC(=O)[O-])cc1,COc1ccc(NCC(=O)O)cc1	COc1ccc(NCC(=O)[O-])cc1	mol5451	COc1ccc(NCC(=O)O)cc1
5.1	AttenGpKa training set	0	-1	COc1ccc([NH2+]CC(=O)[O-])cc1,COc1ccc(NCC(=O)O)cc1	COc1ccc(NCC(=O)[O-])cc1	mol5451	COc1ccc(NCC(=O)O)cc1
1.89	IUPAC digitized pKa	1	0	Cc1cccc([NH2+]CC(=O)O)c1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
4.6	IUPAC digitized pKa	0	-1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	Cc1cccc(NCC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
4.49	AttenGpKa training set	0	-1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	Cc1cccc(NCC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
1.97	IUPAC digitized pKa	1	0	Cc1ccc([NH2+]CC(=O)O)cc1	Cc1ccc(NCC(=O)O)cc1,Cc1ccc([NH2+]CC(=O)[O-])cc1	mol5453	Cc1ccc(NCC(=O)O)cc1
4.85	IUPAC digitized pKa	0	-1	Cc1ccc(NCC(=O)O)cc1,Cc1ccc([NH2+]CC(=O)[O-])cc1	Cc1ccc(NCC(=O)[O-])cc1	mol5453	Cc1ccc(NCC(=O)O)cc1
0.06	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1cccc([N+](=O)[O-])c1	O=C([O-])C[NH2+]c1cccc([N+](=O)[O-])c1,O=C(O)CNc1cccc([N+](=O)[O-])c1	mol5454	O=C(O)CNc1cccc([N+](=O)[O-])c1
3.752	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]c1cccc([N+](=O)[O-])c1,O=C(O)CNc1cccc([N+](=O)[O-])c1	O=C([O-])CNc1cccc([N+](=O)[O-])c1	mol5454	O=C(O)CNc1cccc([N+](=O)[O-])c1
3.75	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1cccc([N+](=O)[O-])c1,O=C(O)CNc1cccc([N+](=O)[O-])c1	O=C([O-])CNc1cccc([N+](=O)[O-])c1	mol5454	O=C(O)CNc1cccc([N+](=O)[O-])c1
2.08	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1ccccc1	CCOC(=O)CNc1ccccc1	mol5455	CCOC(=O)CNc1ccccc1
1.02	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(C(C)=O)c1	CCOC(=O)CNc1cccc(C(C)=O)c1	mol5456	CCOC(=O)CNc1cccc(C(C)=O)c1
0.91	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(Cl)c1	CCOC(=O)CNc1cccc(Cl)c1	mol5457	CCOC(=O)CNc1cccc(Cl)c1
1.39	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1ccc(Cl)cc1	CCOC(=O)CNc1ccc(Cl)cc1	mol5458	CCOC(=O)CNc1ccc(Cl)cc1
0.15	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(C#N)c1	CCOC(=O)CNc1cccc(C#N)c1	mol5459	CCOC(=O)CNc1cccc(C#N)c1
1.67	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(OC)c1	CCOC(=O)CNc1cccc(OC)c1	mol5460	CCOC(=O)CNc1cccc(OC)c1
2.85	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1ccc(OC)cc1	CCOC(=O)CNc1ccc(OC)cc1	mol5461	CCOC(=O)CNc1ccc(OC)cc1
2.19	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(C)c1	CCOC(=O)CNc1cccc(C)c1	mol5462	CCOC(=O)CNc1cccc(C)c1
2.57	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1ccc(C)cc1	CCOC(=O)CNc1ccc(C)cc1	mol5463	CCOC(=O)CNc1ccc(C)cc1
-0.17	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc([N+](=O)[O-])c1	CCOC(=O)CNc1cccc([N+](=O)[O-])c1	mol5464	CCOC(=O)CNc1cccc([N+](=O)[O-])c1
2.08	IUPAC digitized pKa	1	0	[NH3+][C@@H](COP(=O)(O)O)C(=O)O	[NH3+][C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
5.65	IUPAC digitized pKa	-1	-2	N[C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
9.74	IUPAC digitized pKa	-2	-3	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])[O-])C(=O)[O-]	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
5.67	IUPAC digitized pKa	-1	-2	N[C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
9.69	IUPAC digitized pKa	-2	-3	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])[O-])C(=O)[O-]	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
5.8	IUPAC digitized pKa	-1	-2	N[C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
9.9	IUPAC digitized pKa	-2	-3	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])[O-])C(=O)[O-]	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
5.90999984741211	QSARToolbox	-1	-2	N[C@@H](COP(=O)([O-])O)C(=O)O,N[C@@H](COP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)O	N[C@@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-],N[C@@H](COP(=O)([O-])[O-])C(=O)O	mol5465	N[C@@H](COP(=O)(O)O)C(=O)O
2.011	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
11.296	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.964	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.972	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.952	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.64	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.95	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.342	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.958	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.064	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.9	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.71	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.8	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.63	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.46	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.83	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.87999999523163	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.21000003814697	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.1199998855591	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.33999991416931	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
2.24000000953674	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.6700000762939	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.10999989509583	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.5600004196167	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.3599996566772	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.710000038147	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
9.85999965667725	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.17000007629395	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.6099996566772	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
10.7600002288818	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.30999994277954	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
1.85000002384186	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.8100004196167	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
2.425	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	mol5466	O=C(O)[C@@H]1CCCN1
10.7	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1	mol5466	O=C(O)[C@@H]1CCCN1
3.04	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)O	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	mol5467	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O
8.38	IUPAC digitized pKa	0	-1	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-]	mol5467	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O
3.03999996185303	QSARToolbox	1	0	C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)O	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	mol5467	C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O
2.81	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.65	IUPAC digitized pKa	0	-1	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
2.97	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.48	IUPAC digitized pKa	0	-1	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.5	IUPAC digitized pKa	0	-1	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
2.84	AttenGpKa training set	1	0	[NH3+]CC(=O)N1CCC[C@H]1C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
8.55	AttenGpKa training set	0	-1	NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[O-]	mol5468	NCC(=O)N1CCC[C@H]1C(=O)O
10.712	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.4462	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.2	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.9704	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.7551	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.21	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.12	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.11	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.35	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.18	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.24	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.01	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.12	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.19	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.09	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.08	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.3	IUPAC digitized pKa	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.14	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.73	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.22	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.45	IUPAC digitized pKa	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
9.9	OCHEM	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.34999990463257	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.23000001907349	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.21000003814697	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.2200002670288	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.1800003051758	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.25	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
2.24000000953674	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
10.0200004577637	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0900001525879	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.0100002288818	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
2.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
1.17999994754791	QSARToolbox	1	0	C[NH2+]CC(=O)O	CNCC(=O)O,C[NH2+]CC(=O)[O-]	mol745	CNCC(=O)O
7.90000009536743	QSARToolbox	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
10.21	AttenGpKa training set	0	-1	CNCC(=O)O,C[NH2+]CC(=O)[O-]	CNCC(=O)[O-]	mol745	CNCC(=O)O
8.8	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.98	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.57	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
8.59	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.76	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.61	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.5699999332428	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.55000019073486	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.90000009536743	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
2.32999992370605	QSARToolbox	1	0	CN(CC(=O)O)C(=O)C[NH3+]	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	mol5469	CN(CC(=O)O)C(=O)CN
8.53999996185303	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
8.77000045776367	QSARToolbox	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
8.58	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=O)CN,CN(CC(=O)[O-])C(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CN	mol5469	CN(CC(=O)O)C(=O)CN
2.296	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.88	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.232	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.542	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.186	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.208	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.154	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.904	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.132	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.628	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.25	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.01	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.15	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.21	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.17	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.27	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.27	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.57	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.23	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.35	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.21	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.15	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.19	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.02	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.78	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.12	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.26	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.977	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.685	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.34	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.84	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.3	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.29	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.12	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.22000002861023	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.23000001907349	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.98999977111816	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.97000026702881	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.14999961853027	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
9.51000022888184	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
11.9300003051758	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
11.789999961853	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
8.85000038146973	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
2.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](CO)C(=O)O	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol5470	N[C@@H](CO)C(=O)O
3.0066	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9965	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9889	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9831	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9808	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9789	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9787	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9805	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9863	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.9924	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
8.38	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
2.92	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](CO)C(=O)O	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
8.1	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
8.23	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](CO)C(=O)O,[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	NCC(=O)N[C@@H](CO)C(=O)[O-]	mol5471	NCC(=O)N[C@@H](CO)C(=O)O
7.3	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])CO	NC(=O)[C@@H](N)CO	mol5472	NC(=O)[C@@H](N)CO
7.1	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CO	COC(=O)[C@@H](N)CO	mol5473	COC(=O)[C@@H](N)CO
7.03	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CO	COC(=O)[C@@H](N)CO	mol5473	COC(=O)[C@@H](N)CO
6.724	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CO	COC(=O)[C@@H](N)CO	mol5473	COC(=O)[C@@H](N)CO
6.412	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CO	COC(=O)[C@@H](N)CO	mol5473	COC(=O)[C@@H](N)CO
7.04	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CO	COC(=O)[C@@H](N)CO	mol5473	COC(=O)[C@@H](N)CO
2.2	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.748	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.132	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.42	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.088	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.1	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.07	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
8.812	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.055	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
8.548	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.17	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.0	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.1	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.21	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.26	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.14	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.01	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.12	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.29	IUPAC digitized pKa	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.16	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.52000045776367	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.17000007629395	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
8.55000019073486	QSARToolbox	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.04999995231628	QSARToolbox	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
10.43	AttenGpKa training set	0	-1	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	C[C@@H](O)[C@H](N)C(=O)[O-]	mol5474	C[C@@H](O)[C@H](N)C(=O)O
2.63	AttenGpKa training set	1	0	C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol5474	C[C@@H](O)[C@H](N)C(=O)O
1.55	IUPAC digitized pKa	1	0	[NH3+][C@H](C(=O)O)[C@H](O)C(F)(F)F	N[C@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol5475	N[C@H](C(=O)O)[C@H](O)C(F)(F)F
12.65	IUPAC digitized pKa	-1	-2	N[C@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@H](C(=O)[O-])[C@H]([O-])C(F)(F)F	mol5475	N[C@H](C(=O)O)[C@H](O)C(F)(F)F
7.781	IUPAC digitized pKa	0	-1	N[C@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol5475	N[C@H](C(=O)O)[C@H](O)C(F)(F)F
2.43	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.44	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.4	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.4	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.57	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.46	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
10.0	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.41	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.89	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.9	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.28	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
16.82	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.36	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.42	OCHEM	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.3	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.4399995803833	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
1.99000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.960000038147	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.49000000953674	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.6599998474121	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.26000022888184	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.38000011444092	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.42000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.85000038146973	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
11.7299995422363	QSARToolbox	-1	-2	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.21999979019165	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.39000034332275	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
2.38	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
9.39	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5476	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.06	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.59999990463257	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.03999996185303	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.04	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
7.55	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	mol5478	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
2.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.21	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.47	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.11	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.13	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.6	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.5	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.25	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.07	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.2	OCHEM	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.46	OCHEM	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.06	OCHEM	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.145	OCHEM	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.265	OCHEM	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.89999961853027	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.33999991416931	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3999996185303	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.97000026702881	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0500001907349	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
11.5900001525879	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
11.8000001907349	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
4.8899998664856	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.68000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.69999980926514	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.4300003051758	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.10999965667725	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.1300001144409	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0699996948242	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.18	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.27	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.115	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5479	N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.12	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
6.48	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
7.82	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
2.1	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
6.45	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
7.45	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
6.48000001907349	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
7.82000017166138	QSARToolbox	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
9.47	AttenGpKa training set	-1	-2	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol5482	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
2.98	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.4	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.35	IUPAC digitized pKa	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.24	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3100004196167	QSARToolbox	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.22000026702881	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.00999999046326	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.21	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.98	AttenGpKa training set	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.27	IUPAC digitized pKa	0	-1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
2.21	IUPAC digitized pKa	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)cc1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
9.35	IUPAC digitized pKa	0	-1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
2.255	AttenGpKa training set	1	0	COc1ccc(C[C@H]([NH3+])C(=O)O)cc1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
9.31	AttenGpKa training set	0	-1	COc1ccc(C[C@H](N)C(=O)O)cc1,COc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H](N)C(=O)[O-])cc1	mol5484	COc1ccc(C[C@H](N)C(=O)O)cc1
3.52	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol5485	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.68	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5485	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.8	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5485	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.26	IUPAC digitized pKa	-2	-3	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5485	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.57	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.48	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
9.89	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
8.05	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
10.2	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.36999988555908	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol5486	NC(=O)[C@@H](N)Cc1ccc(O)cc1
7.33	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
9.8	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.19000005722046	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.19	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
9.755	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	CCOC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol5487	CCOC(=O)[C@@H](N)Cc1ccc(O)cc1
7.31	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(OC)cc1	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1	mol5488	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1
7.30999994277954	QSARToolbox	1	0	CCOC(=O)[C@@H]([NH3+])Cc1ccc(OC)cc1	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1	mol5488	CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1
2.32	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
10.413	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.297	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
10.064	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.286	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.719	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.292	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.405	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.31	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.124	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.26	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.17	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.75	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.61	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.46	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.15	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.736	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.65	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.35	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.62	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.59	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.44	IUPAC digitized pKa	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.29	OCHEM	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.74	OCHEM	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6800003051758	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6999998092651	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.38000011444092	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.71000003814697	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.69999980926514	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.22000026702881	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.59000015258789	QSARToolbox	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.67	AttenGpKa training set	0	-1	CC(C)[C@H](N)C(=O)O,CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
3.15	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.18	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
3.17	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.25	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.22	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
3.26	IUPAC digitized pKa	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.2	IUPAC digitized pKa	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
8.39	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-]	mol5489	CC(C)[C@H](NC(=O)CN)C(=O)O
2.0	IUPAC digitized pKa	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol5490	CC(C)(S)[C@H](N)C(=O)O
8.0	IUPAC digitized pKa	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol5490	CC(C)(S)[C@H](N)C(=O)O
10.5	IUPAC digitized pKa	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol5490	CC(C)(S)[C@H](N)C(=O)O
1.54	IUPAC digitized pKa	1	0	C[C@H]([C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@H]([C@H](N)C(=O)O)C(F)(F)F	mol5491	CC([C@H](N)C(=O)O)C(F)(F)F
8.102	IUPAC digitized pKa	0	-1	C[C@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@H]([C@H](N)C(=O)O)C(F)(F)F	C[C@H]([C@H](N)C(=O)[O-])C(F)(F)F	mol5491	CC([C@H](N)C(=O)O)C(F)(F)F
8.0	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(N)=O	CC(C)[C@H](N)C(N)=O	mol5492	CC(C)[C@H](N)C(N)=O
4.2	IUPAC digitized pKa	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.66	IUPAC digitized pKa	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
13.0	IUPAC digitized pKa	-1	-2	Cc1ncc(CO)c(C=O)c1[O-]	Cc1ncc(C[O-])c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.23	IUPAC digitized pKa	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.7	IUPAC digitized pKa	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.215	OCHEM	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.68	OCHEM	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.23000001907349	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.69999980926514	QSARToolbox	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.19999980926514	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(C=O)c1O	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
8.65999984741211	QSARToolbox	0	-1	Cc1ncc(CO)c(C=O)c1O,Cc1[nH+]cc(CO)c(C=O)c1[O-]	Cc1ncc(CO)c(C=O)c1[O-]	mol5493	Cc1ncc(CO)c(C=O)c1O
4.14	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
6.2	IUPAC digitized pKa	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.69	IUPAC digitized pKa	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
6.19999980926514	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.39000010490417	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.46000003814697	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.6899995803833	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
4.1399998664856	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.5	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
6.203333333	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
1.57	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
3.563333333	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C=O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1O,Cc1ncc(COP(=O)(O)O)c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
8.48	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C=O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	mol5494	Cc1ncc(COP(=O)(O)O)c(C=O)c1O
2.5	IUPAC digitized pKa	2	1	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1O	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
3.69	IUPAC digitized pKa	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
5.76	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
8.61	IUPAC digitized pKa	-1	-2	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
10.92	IUPAC digitized pKa	-2	-3	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
5.76000022888184	QSARToolbox	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
8.60999965667725	QSARToolbox	-1	-2	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
10.9200000762939	QSARToolbox	-2	-3	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
3.69000005722046	QSARToolbox	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
10.77666667	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
8.456666667	AttenGpKa training set	-1	-2	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1[O-]	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
5.71	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(CN)c1O,Cc1ncc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
3.375	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1[O-],Cc1ncc(COP(=O)(O)O)c(CN)c1O,Cc1ncc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(CN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C[NH3+])c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
1.6	AttenGpKa training set	2	1	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1O	Cc1[nH+]cc(COP(=O)(O)O)c(C[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(CN)c1O	mol5495	Cc1ncc(COP(=O)(O)O)c(CN)c1O
5.0	IUPAC digitized pKa	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.96	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
8.97	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
8.98	Datawarrior	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
4.96	Datawarrior	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.9799995	OCHEM	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
5.53000020980835	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.97999954223633	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
8.35000038146973	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
4.94000005722046	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
4.99	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CO)c1O	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	mol5496	Cc1ncc(CO)c(CO)c1O
8.95	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(CO)c1[O-],Cc1ncc(CO)c(CO)c1O	Cc1ncc(CO)c(CO)c1[O-]	mol5496	Cc1ncc(CO)c(CO)c1O
10.02	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.69	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.4	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.94	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
-0.2	IUPAC digitized pKa	1	0	Cc1cc2[nH+]c3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)[nH+]c-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
1.7	IUPAC digitized pKa	1	0	Cc1cc2[nH+]c3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)[nH+]c-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
10.2	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.93	IUPAC digitized pKa	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.6899995803833	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.39999961853027	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
9.93000030517578	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
10.0500001907349	QSARToolbox	-1	-2	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c2cc1C	mol5497	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
3.58	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.48	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.34	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.63	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.6	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.49	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.38	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.52	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.55	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.66	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.5	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.35	OCHEM	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.63000011444092	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.54999995231628	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.5	QSARToolbox	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.49000000953674	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.51999998092651	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.36999988555908	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.59999990463257	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.45000004768372	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.60999989509583	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.50999999046326	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.67000007629395	QSARToolbox	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.789999961853	QSARToolbox	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
-1.4	AttenGpKa training set	2	1	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.8	AttenGpKa training set	1	0	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol5498	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
2.25	IUPAC digitized pKa	1	0	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]c[n+]1[O-],Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1O,[NH3+]c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],Nc1c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	mol5499	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]
3.65	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.88	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.5	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.82	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.56	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
6.06	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
0.89	IUPAC digitized pKa	2	1	[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.7	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
6.01	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.95	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.93	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.8	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.83	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.49	IUPAC digitized pKa	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.78	IUPAC digitized pKa	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
3.55999994277954	QSARToolbox	0	-1	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
6.05999994277954	QSARToolbox	-1	-2	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol5500	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
4.0	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.5	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.1	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.93	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.97	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.27	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.56	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.14	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.54	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.06	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.53	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.87	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.52	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.05	IUPAC digitized pKa	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.68	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.73	IUPAC digitized pKa	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.6	OCHEM	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.1	Baltruschat ChEMBL	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.17000007629395	QSARToolbox	-2	-3	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
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4.3899998664856	QSARToolbox	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O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7.65000009536743	QSARToolbox	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.4	AttenGpKa training set	-1	-2	Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.74	AttenGpKa training set	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol5501	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.1	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.22	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.3	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.11	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.08	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.24	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.54	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.24	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.44	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.16	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.37	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.29	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.0	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.92	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
13.1	IUPAC digitized pKa	-1	-2	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	[NH-]c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1,Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.5	IUPAC digitized pKa	-1	-2	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	[NH-]c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1,Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.0	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.4	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.17	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.09	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.23	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.19	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.99	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.89	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.81	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.73	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.65	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.58	IUPAC digitized pKa	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.09999990463257	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
12.3000001907349	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.07999992370606	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.15999984741211	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5504	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.58	IUPAC digitized pKa	1	0	C[NH+](C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1	CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5505	CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.7	IUPAC digitized pKa	1	0	C[NH+](C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1	CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5505	CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.75	IUPAC digitized pKa	1	0	CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,C[NH+](C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol5506	CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
3.78	IUPAC digitized pKa	1	0	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1	mol5514	Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1
1.6	IUPAC digitized pKa	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.21	IUPAC digitized pKa	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.33	IUPAC digitized pKa	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.24	IUPAC digitized pKa	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
1.9	IUPAC digitized pKa	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.25	IUPAC digitized pKa	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.83	IUPAC digitized pKa	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.33	IUPAC digitized pKa	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
11.6	IUPAC digitized pKa	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.2	IUPAC digitized pKa	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.3100004196167	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.10999989509583	QSARToolbox	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.20000004768372	QSARToolbox	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22000026702881	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
1.60000002384186	QSARToolbox	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.69999980926514	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.15999984741211	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.11	AttenGpKa training set	1	0	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol5515	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
3.88	IUPAC digitized pKa	1	0	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,C[NH2+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5516	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
3.85	IUPAC digitized pKa	1	0	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]1,C[NH2+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	mol5516	CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
4.21	IUPAC digitized pKa	1	0	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1[NH3+],Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH+]c1N	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	mol5517	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N
3.97	IUPAC digitized pKa	1	0	CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,C[NH2+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol5519	CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
4.33	IUPAC digitized pKa	1	0	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1[NH3+],Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]c1N	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	mol5520	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
5.7	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
6.0	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.67	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
12.85	IUPAC digitized pKa	-2	-3	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[n-]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3O)c2[n-]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3O)c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
12.0	IUPAC digitized pKa	-1	-2	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[n-]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
11.76	IUPAC digitized pKa	-1	-2	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[n-]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.67000007629395	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.73000001907349	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.46000003814697	QSARToolbox	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
0.74	AttenGpKa training set	1	0	O=c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
5.5	AttenGpKa training set	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
13.0	AttenGpKa training set	-2	-3	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[n-]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3O)c2[n-]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3[O-])c2[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[O-])c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]3O)c2[n-]1,O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]3O)c2[nH]1	mol5521	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
7.13	IUPAC digitized pKa	-2	-3	CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)[O-])=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[n-]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)[O-])=C5C)c(CCC(=O)O)c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)[O-])=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C	CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[n-]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[n-]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)O)c2cc3nc(cc4[n-]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[n-]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)[O-])=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C,CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[n-]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)[O-])c3C	mol5525	CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C
4.2	IUPAC digitized pKa	2	1	CC1=C(CCC(=O)O)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1n2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)O)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)[O-])c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH]c(cc5[nH+]c(cc1[nH+]2)C(CCC(=O)O)=C5C)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C	mol5525	CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C
4.6	IUPAC digitized pKa	1	0	C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C	mol5527	C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C
2.1	IUPAC digitized pKa	2	1	C=Cc1c(C)c2cc3[nH+]c(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)[O-])[C@@H]3C,C=Cc1c(C)c2cc3nc(c(C)c4[nH+]c(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C	mol5527	C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C
5.0	IUPAC digitized pKa	1	0	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC	CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	mol5528	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC
2.5	IUPAC digitized pKa	2	1	CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,CCc1c(C)c2cc3[nH]c(cc4[nH+]c(c(C)c5[nH+]c(cc1[nH]2)C(C)=C5)C(CCC(=O)[O-])=C4C)c(C)c3CC	mol5528	CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC
4.5	IUPAC digitized pKa	1	0	CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC	mol5529	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC
2.0	IUPAC digitized pKa	2	1	CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)[O-])[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH+]2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC	mol5529	CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC
4.5	IUPAC digitized pKa	1	0	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C	mol5530	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C
2.0	IUPAC digitized pKa	2	1	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C	mol5530	CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C
3.7	IUPAC digitized pKa	1	0	CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)[O-])=C3C	CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)[O-])=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)[O-])=C3C	mol5532	CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C
1.2	IUPAC digitized pKa	2	1	CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C	CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)[O-])C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,CCC1=C(C)c2cc3[nH+]c(cc4[nH]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)[O-])=C3C	mol5532	CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C
9.39	IUPAC digitized pKa	1	0	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol5537	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
9.62	IUPAC digitized pKa	1	0	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol5537	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
9.17	IUPAC digitized pKa	1	0	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol5537	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
9.6	OCHEM	1	0	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol5537	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
2.7	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.5	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.7	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
4.73999977111816	QSARToolbox	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
10.0100002288818	QSARToolbox	-2	-3	CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=N)NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)([O-])O,CN(CC(=O)O)C(=N)[N-]P(=O)([O-])O,CN(CC(=O)[O-])C(=N)[N-]P(=O)(O)O,CN(CC(=O)O)C(=[N-])[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)([O-])O	CN(CC(=O)[O-])C(=N)[N-]P(=O)([O-])O,CN(CC(=O)O)C(=N)[N-]P(=O)([O-])[O-],CN(CC(=O)[O-])C(=[N-])[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)([O-])[O-],CN(CC(=O)[O-])C(=[N-])NP(=O)([O-])O,CN(CC(=O)O)C(=[N-])[N-]P(=O)([O-])O,CN(CC(=O)O)C(=[N-])NP(=O)([O-])[O-]	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
1.00999999046326	QSARToolbox	1	0	CN(CC(=O)O)C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
2.7	AttenGpKa training set	0	-1	CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)(O)O	CN(CC(=O)O)C(=N)[N-]P(=O)(O)O,CN(CC(=O)[O-])C(=[NH2+])NP(=O)([O-])O,CN(CC(=O)O)C(=N)NP(=O)([O-])O,CN(CC(=O)O)C(=[NH2+])NP(=O)([O-])[O-],CN(CC(=O)O)C(=[N-])NP(=O)(O)O,CN(CC(=O)[O-])C(=N)NP(=O)(O)O	mol5538	CN(CC(=O)O)C(=N)NP(=O)(O)O
8.93	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.95	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.1	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.02	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.94	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.86	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.09	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.03	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.97	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.91	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.76	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.78	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.84	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.88	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.85	Datawarrior	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.8500004	OCHEM	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.93000030517578	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.0	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.69036960601807	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.89999961853027	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.85999965667725	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.94999980926514	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.81999969482422	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
10.1000003814697	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.01000022888184	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.92000007629395	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.72999954223633	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.02000045776367	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.9575	AttenGpKa training set	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
3.1	IUPAC digitized pKa	2	1	CNc1ccc2cc3ccc([NH2+]C)cc3[o+]c2c1	CNc1ccc2cc3ccc(NC)cc3[o+]c2c1	mol5745	CNc1ccc2cc3ccc(NC)cc3[o+]c2c1
7.01	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1	Cc1cc([N+](=O)[O-])ccc1[N-]N=C(N)c1ccccc1	mol5746	Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1
10.4	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])ccc1N[NH+]=C(N)c1ccccc1,Cc1cc([N+](=O)[O-])ccc1[NH2+]N=C(N)c1ccccc1	Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1	mol5746	Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1
6.79	IUPAC digitized pKa	0	-1	NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1	NC(=N[N-]c1ccc([N+](=O)[O-])cc1)c1ccccc1	mol5747	NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
10.4	IUPAC digitized pKa	1	0	NC(=N[NH2+]c1ccc([N+](=O)[O-])cc1)c1ccccc1,NC(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1	mol5747	NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
5.0	IUPAC digitized pKa	2	1	Cc1cc([NH+]=Nc2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c([NH3+])cc1N,Cc1cc([NH+]=Nc2cc(N=Nc3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=Nc2cc(N=Nc3cc(C)c([NH3+])cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c([NH+]=[NH+]c3cc(C)c(N)cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c([NH3+])cc1N,Cc1cc(N=Nc2ccc(C)c([NH+]=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2cc(N=[NH+]c3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=Nc2cc([NH+]=Nc3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=Nc2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c([NH3+])cc1N,Cc1cc([NH+]=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1N,Cc1cc(N=[NH+]c2ccc(C)c(N=[NH+]c3cc(C)c(N)cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=[NH+]c3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=[NH+]c2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N,Cc1cc(N=[NH+]c2cc(N=[NH+]c3cc(C)c(N)cc3N)ccc2C)c(N)cc1N,Cc1cc(N=[NH+]c2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2cc([NH+]=Nc3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N,Cc1cc(N=Nc2cc([NH+]=[NH+]c3cc(C)c(N)cc3N)ccc2C)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=[NH+]c3cc(C)c([NH3+])cc3N)c2)c(N)cc1N,Cc1cc(N=[NH+]c2ccc(C)c([NH+]=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c([NH+]=Nc3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=[NH+]c2cc(N=Nc3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=[NH+]c2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1[NH3+],Cc1cc([NH+]=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=Nc2cc(N=[NH+]c3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N	Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3[NH3+])c2)c(N)cc1N,Cc1cc(N=Nc2cc([NH+]=Nc3cc(C)c(N)cc3N)ccc2C)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c([NH3+])cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2cc(N=Nc3cc(C)c(N)cc3[NH3+])ccc2C)c(N)cc1N,Cc1cc(N=Nc2ccc(C)c(N=[NH+]c3cc(C)c(N)cc3N)c2)c(N)cc1N,Cc1cc(N=Nc2cc(N=Nc3cc(C)c([NH3+])cc3N)ccc2C)c(N)cc1N	mol5749	Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N
3.2	IUPAC digitized pKa	2	1	CCN(CC)c1ccc2nc3cc(C)c([NH3+])cc3[o+]c2c1,CC[NH+](CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3cc(C)c(N)cc3[o+]c2c1	CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1	mol5750	CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1
5.3	IUPAC digitized pKa	1	0	Nc1ccc(N=[NH+]c2ccccc2)c(N)c1,Nc1ccc(N=Nc2ccccc2)c([NH3+])c1,Nc1cc([NH3+])ccc1N=Nc1ccccc1	Nc1ccc(N=Nc2ccccc2)c(N)c1	mol5751	Nc1ccc(N=Nc2ccccc2)c(N)c1
8.69999980926514	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)c(N)c1,Nc1ccc(N=Nc2ccccc2)c([NH3+])c1,Nc1cc([NH3+])ccc1N=Nc1ccccc1	Nc1ccc(N=Nc2ccccc2)c(N)c1	mol5751	Nc1ccc(N=Nc2ccccc2)c(N)c1
3.8	IUPAC digitized pKa	2	1	CN(C)c1ccc2[nH+]c3ccc(=[N+](C)C)cc-3sc2c1,C[N+](C)=c1ccc2nc3ccc([NH+](C)C)cc3sc-2c1	CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1	mol5754	CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
0.0	Baltruschat ChEMBL	3	2	C[N+](C)=c1ccc2[nH+]c3ccc([NH+](C)C)cc3sc-2c1	CN(C)c1ccc2[nH+]c3ccc(=[N+](C)C)cc-3sc2c1,C[N+](C)=c1ccc2nc3ccc([NH+](C)C)cc3sc-2c1	mol5754	CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
3.2	IUPAC digitized pKa	2	1	CN(C)c1ccc2[nH+]c3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1,CN(C)c1ccc2nc3ccc([NH+](C)C)cc3[s+]c2c1[N+](=O)[O-],CN(C)c1ccc2nc3ccc([NH+](C)C)c([N+](=O)[O-])c3[s+]c2c1	CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1	mol5755	CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1
3.41	IUPAC digitized pKa	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.7	IUPAC digitized pKa	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.46	IUPAC digitized pKa	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.47	IUPAC digitized pKa	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.36100006103516	QSARToolbox	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.4	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
-6.09	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	C[NH+](C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
3.45	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol5756	CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
4.82	IUPAC digitized pKa	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
2.58	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
5.04	IUPAC digitized pKa	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
2.3	AttenGpKa training set	2	1	C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
5.0	AttenGpKa training set	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
2.4	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1	mol5759	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1
0.44	IUPAC digitized pKa	3	2	CC[NH+](CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc([NH3+])c4ccccc43)[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	CC[NH+](CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4ccccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4ccccc43)[o+]c2c1	mol5759	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1
7.7	IUPAC digitized pKa	2	1	CCN(CC)c1ccc2cc3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1	mol5762	CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1
2.63	IUPAC digitized pKa	2	1	CC[n+]1c(/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21	CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21	mol5763	CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21
3.2	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
5.53	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
5.52	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
4.94	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
4.7	IUPAC digitized pKa	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
3.22	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc([NH+](CC)CC)cc3[o+]c2c1	CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc([NH+](CC)CC)cc3[o+]c2c1,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1	mol5764	CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
6.4	IUPAC digitized pKa	2	1	Cc1cc2nc3cc(C)c([NH3+])cc3[n+](-c3ccccc3)c2cc1N,Cc1cc2[nH+]c3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N	Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N	mol5765	Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N
2.7	IUPAC digitized pKa	2	1	Cc1ccc2c(c1)sc(-c1ccc([NH+](C)C)cc1)[n+]2C	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C	mol5766	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
2.69	Datawarrior	2	1	Cc1ccc2c(c1)sc(-c1ccc([NH+](C)C)cc1)[n+]2C	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C	mol5766	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
2.6900001	OCHEM	2	1	Cc1ccc2c(c1)sc(-c1ccc([NH+](C)C)cc1)[n+]2C	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C	mol5766	Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
3.9	IUPAC digitized pKa	1	0	[NH2+]=C1CC(=O)C=CC1=O	N=C1CC(=O)C=CC1=O	mol5771	N=C1CC(=O)C=CC1=O
2.8	IUPAC digitized pKa	1	0	O=C1C=CC(=O)C(=[NH+]Cc2ccccc2)C1	O=C1C=CC(=O)C(=NCc2ccccc2)C1	mol5772	O=C1C=CC(=O)C(=NCc2ccccc2)C1
3.9	IUPAC digitized pKa	1	0	C[NH+]=C1CC(=O)C=CC1=O	CN=C1CC(=O)C=CC1=O	mol5773	CN=C1CC(=O)C=CC1=O
11.49	IUPAC digitized pKa	1	0	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	N=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
2.95	IUPAC digitized pKa	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
11.51	IUPAC digitized pKa	1	0	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	N=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
2.93	IUPAC digitized pKa	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
12.8	IUPAC digitized pKa	0	-1	N=C(N)N=C(N)N	[N-]=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
3.1	IUPAC digitized pKa	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
11.52	IUPAC digitized pKa	1	0	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	N=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
2.94	IUPAC digitized pKa	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
13.25	IUPAC digitized pKa	0	-1	N=C(N)N=C(N)N	[N-]=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
3.07	IUPAC digitized pKa	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
12.5	OCHEM	0	-1	N=C(N)N=C(N)N	[N-]=C(N)N=C(N)N	mol5777	N=C(N)N=C(N)N
3.4	OCHEM	2	1	NC(=[NH2+])[NH+]=C(N)N	N=C(N)[NH+]=C(N)N,NC(=[NH2+])N=C(N)N	mol5777	N=C(N)N=C(N)N
13.59	IUPAC digitized pKa	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.6	IUPAC digitized pKa	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.1	Datawarrior	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.9	OCHEM	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.5	Baltruschat ChEMBL	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
12.5	Baltruschat ChEMBL	1	0	NC(N)=[NH2+]	N=C(N)N	mol5786	N=C(N)N
12.6	Baltruschat ChEMBL	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
12.5600004196167	QSARToolbox	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.6499996185303	QSARToolbox	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.71	AttenGpKa training set	0	-1	N=C(N)N	[N-]=C(N)N	mol5786	N=C(N)N
13.4	IUPAC digitized pKa	0	-1	CN(C)C(=N)N	CN(C)C(=[N-])N	mol5787	CN(C)C(=N)N
14.0	IUPAC digitized pKa	0	-1	CN(C)C(=N)N	CN(C)C(=[N-])N	mol5787	CN(C)C(=N)N
13.4	AttenGpKa training set	1	0	CN(C)C(N)=[NH2+]	CN(C)C(=N)N	mol5787	CN(C)C(=N)N
13.8	IUPAC digitized pKa	1	0	C[NH+]=C(N(C)C)N(C)C	CN=C(N(C)C)N(C)C	mol5789	CN=C(N(C)C)N(C)C
13.8000001907349	QSARToolbox	1	0	C[NH+]=C(N(C)C)N(C)C	CN=C(N(C)C)N(C)C	mol5789	CN=C(N(C)C)N(C)C
10.77	IUPAC digitized pKa	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
11.0	IUPAC digitized pKa	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
10.79	Datawarrior	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
10.9	OCHEM	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
10.8	OCHEM	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
10.88	Baltruschat ChEMBL	1	0	NC(=[NH2+])Nc1ccccc1	N=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
12.18	AttenGpKa training set	0	-1	N=C(N)Nc1ccccc1	[N-]=C(N)Nc1ccccc1	mol5790	N=C(N)Nc1ccccc1
13.6	IUPAC digitized pKa	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
13.9	OCHEM	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
13.6000003814697	QSARToolbox	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
13.3	AttenGpKa training set	1	0	CN(C)C(=[NH2+])N(C)C	CN(C)C(=N)N(C)C	mol5791	CN(C)C(=N)N(C)C
13.9	IUPAC digitized pKa	1	0	CNC(=[NH+]C)N(C)C	CN=C(NC)N(C)C	mol5792	CN=C(NC)N(C)C
13.9	IUPAC digitized pKa	1	0	CNC(NC)=[NH+]C	CN=C(NC)NC	mol5793	CN=C(NC)NC
14.0	IUPAC digitized pKa	1	0	CNC(NC)=[NH+]C	CN=C(NC)NC	mol5793	CN=C(NC)NC
8.6	IUPAC digitized pKa	1	0	CC(=O)N(N=C(C)C)C1CC[NH+](C)CC1,CC(=O)N([NH+]=C(C)C)C1CCN(C)CC1	CC(=O)N(N=C(C)C)C1CCN(C)CC1	mol5794	CC(=O)N(N=C(C)C)C1CCN(C)CC1
8.6000004	OCHEM	1	0	CC(=O)N(N=C(C)C)C1CC[NH+](C)CC1,CC(=O)N([NH+]=C(C)C)C1CCN(C)CC1	CC(=O)N(N=C(C)C)C1CCN(C)CC1	mol5794	CC(=O)N(N=C(C)C)C1CCN(C)CC1
8.60000038146973	QSARToolbox	1	0	CC(=O)N(N=C(C)C)C1CC[NH+](C)CC1,CC(=O)N([NH+]=C(C)C)C1CCN(C)CC1	CC(=O)N(N=C(C)C)C1CCN(C)CC1	mol5794	CC(=O)N(N=C(C)C)C1CCN(C)CC1
8.7	IUPAC digitized pKa	1	0	CC(=O)N(N)C1CC[NH+](C)CC1,CC(=O)N([NH3+])C1CCN(C)CC1	CC(=O)N(N)C1CCN(C)CC1	mol5795	CC(=O)N(N)C1CCN(C)CC1
8.6999998	OCHEM	1	0	CC(=O)N(N)C1CC[NH+](C)CC1,CC(=O)N([NH3+])C1CCN(C)CC1	CC(=O)N(N)C1CCN(C)CC1	mol5795	CC(=O)N(N)C1CCN(C)CC1
8.69999980926514	QSARToolbox	1	0	CC(=O)N(N)C1CC[NH+](C)CC1,CC(=O)N([NH3+])C1CCN(C)CC1	CC(=O)N(N)C1CCN(C)CC1	mol5795	CC(=O)N(N)C1CCN(C)CC1
8.7	IUPAC digitized pKa	1	0	CC(=O)NNC1CC[NH+](C)CC1,CC(=O)N[NH2+]C1CCN(C)CC1	CC(=O)NNC1CCN(C)CC1	mol5796	CC(=O)NNC1CCN(C)CC1
8.6999998	OCHEM	1	0	CC(=O)NNC1CC[NH+](C)CC1,CC(=O)N[NH2+]C1CCN(C)CC1	CC(=O)NNC1CCN(C)CC1	mol5796	CC(=O)NNC1CCN(C)CC1
8.69999980926514	QSARToolbox	1	0	CC(=O)NNC1CC[NH+](C)CC1,CC(=O)N[NH2+]C1CCN(C)CC1	CC(=O)NNC1CCN(C)CC1	mol5796	CC(=O)NNC1CCN(C)CC1
7.45	IUPAC digitized pKa	1	0	CC(=O)N[NH+]=C1CCN(C)CC1,CC(=O)NN=C1CC[NH+](C)CC1	CC(=O)NN=C1CCN(C)CC1	mol5797	CC(=O)NN=C1CCN(C)CC1
7.4499998	OCHEM	1	0	CC(=O)N[NH+]=C1CCN(C)CC1,CC(=O)NN=C1CC[NH+](C)CC1	CC(=O)NN=C1CCN(C)CC1	mol5797	CC(=O)NN=C1CCN(C)CC1
7.44999980926514	QSARToolbox	1	0	CC(=O)N[NH+]=C1CCN(C)CC1,CC(=O)NN=C1CC[NH+](C)CC1	CC(=O)NN=C1CCN(C)CC1	mol5797	CC(=O)NN=C1CCN(C)CC1
7.71	IUPAC digitized pKa	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.63	Datawarrior	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.6300001	OCHEM	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.635	AttenGpKa training set	1	0	CCN([NH3+])CC,CC[NH+](N)CC	CCN(N)CC	mol5799	CCN(N)CC
7.78	IUPAC digitized pKa	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.66	Datawarrior	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.71	Organic Oxygen Acids and Nitrogen Bases	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.6599998	OCHEM	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.48	OCHEM	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.55	AttenGpKa training set	1	0	CCN[NH2+]CC	CCNNCC	mol5800	CCNNCC
7.21	IUPAC digitized pKa	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.16	Datawarrior	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.1599998	OCHEM	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.21000003814697	QSARToolbox	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.12	AttenGpKa training set	1	0	C[NH+](C)N,CN(C)[NH3+]	CN(C)N	mol5801	CN(C)N
7.52	IUPAC digitized pKa	1	0	CN[NH2+]C	CNNC	mol5802	CNNC
5.2	Datawarrior	2	1	C[NH2+][NH2+]C	CN[NH2+]C	mol5802	CNNC
5.1999998	OCHEM	2	1	C[NH2+][NH2+]C	CN[NH2+]C	mol5802	CNNC
7.32	OCHEM	1	0	CN[NH2+]C	CNNC	mol5802	CNNC
7.49	AttenGpKa training set	1	0	CN[NH2+]C	CNNC	mol5802	CNNC
7.99	IUPAC digitized pKa	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
7.95	Datawarrior	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
7.9499998	OCHEM	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
7.98999977111816	QSARToolbox	1	0	CC[NH2+]N,CCN[NH3+]	CCNN	mol5803	CCNN
8.9	IUPAC digitized pKa	1	0	CC(C)=[NH+]NC1CCN(C)CC1,CC(C)=NNC1CC[NH+](C)CC1,CC(C)=N[NH2+]C1CCN(C)CC1	CC(C)=NNC1CCN(C)CC1	mol5804	CC(C)=NNC1CCN(C)CC1
8.8999996	OCHEM	1	0	CC(C)=[NH+]NC1CCN(C)CC1,CC(C)=NNC1CC[NH+](C)CC1,CC(C)=N[NH2+]C1CCN(C)CC1	CC(C)=NNC1CCN(C)CC1	mol5804	CC(C)=NNC1CCN(C)CC1
8.89999961853027	QSARToolbox	1	0	CC(C)=[NH+]NC1CCN(C)CC1,CC(C)=NNC1CC[NH+](C)CC1,CC(C)=N[NH2+]C1CCN(C)CC1	CC(C)=NNC1CCN(C)CC1	mol5804	CC(C)=NNC1CCN(C)CC1
9.55	IUPAC digitized pKa	1	0	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	CC(C)NNC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
6.3	IUPAC digitized pKa	2	1	CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1,CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
9.5500002	OCHEM	1	0	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	CC(C)NNC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
6.30000019073486	QSARToolbox	2	1	CC(C)[NH2+]NC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CC[NH+](C(C)C)CC1,CC(C)[NH2+][NH2+]C1CCN(C(C)C)CC1	CC(C)NNC1CC[NH+](C(C)C)CC1,CC(C)N[NH2+]C1CCN(C(C)C)CC1,CC(C)[NH2+]NC1CCN(C(C)C)CC1	mol5805	CC(C)NNC1CCN(C(C)C)CC1
9.07	IUPAC digitized pKa	1	0	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	CC(C)NNC1CCN(C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
6.32	IUPAC digitized pKa	2	1	CC(C)[NH2+][NH2+]C1CCN(C)CC1,CC(C)N[NH2+]C1CC[NH+](C)CC1,CC(C)[NH2+]NC1CC[NH+](C)CC1	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
9.0699997	OCHEM	1	0	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	CC(C)NNC1CCN(C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
6.32000017166138	QSARToolbox	2	1	CC(C)[NH2+][NH2+]C1CCN(C)CC1,CC(C)N[NH2+]C1CC[NH+](C)CC1,CC(C)[NH2+]NC1CC[NH+](C)CC1	CC(C)N[NH2+]C1CCN(C)CC1,CC(C)[NH2+]NC1CCN(C)CC1,CC(C)NNC1CC[NH+](C)CC1	mol5806	CC(C)NNC1CCN(C)CC1
9.65	IUPAC digitized pKa	1	0	CC(C)N1CCC([NH2+]N)CC1,CC(C)[NH+]1CCC(NN)CC1,CC(C)N1CCC(N[NH3+])CC1	CC(C)N1CCC(NN)CC1	mol5807	CC(C)N1CCC(NN)CC1
5.75	IUPAC digitized pKa	2	1	CC(C)N1CCC([NH2+][NH3+])CC1,CC(C)[NH+]1CCC(N[NH3+])CC1,CC(C)[NH+]1CCC([NH2+]N)CC1	CC(C)N1CCC([NH2+]N)CC1,CC(C)[NH+]1CCC(NN)CC1,CC(C)N1CCC(N[NH3+])CC1	mol5807	CC(C)N1CCC(NN)CC1
9.6499996	OCHEM	1	0	CC(C)N1CCC([NH2+]N)CC1,CC(C)[NH+]1CCC(NN)CC1,CC(C)N1CCC(N[NH3+])CC1	CC(C)N1CCC(NN)CC1	mol5807	CC(C)N1CCC(NN)CC1
9.1	IUPAC digitized pKa	1	0	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	CNNC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
6.2	IUPAC digitized pKa	2	1	C[NH2+][NH2+]C1CCN(C(C)C)CC1,CN[NH2+]C1CC[NH+](C(C)C)CC1,C[NH2+]NC1CC[NH+](C(C)C)CC1	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
9.1000004	OCHEM	1	0	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	CNNC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
6.19999980926514	QSARToolbox	2	1	C[NH2+][NH2+]C1CCN(C(C)C)CC1,CN[NH2+]C1CC[NH+](C(C)C)CC1,C[NH2+]NC1CC[NH+](C(C)C)CC1	CN[NH2+]C1CCN(C(C)C)CC1,CNNC1CC[NH+](C(C)C)CC1,C[NH2+]NC1CCN(C(C)C)CC1	mol5808	CNNC1CCN(C(C)C)CC1
7.87	IUPAC digitized pKa	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
7.8699999	OCHEM	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
7.86999988555908	QSARToolbox	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
7.85	AttenGpKa training set	1	0	CN[NH3+],C[NH2+]N	CNN	mol5809	CNN
8.7	IUPAC digitized pKa	1	0	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	CNNC1CCN(C)CC1	mol5810	CNNC1CCN(C)CC1
5.95	IUPAC digitized pKa	2	1	C[NH2+][NH2+]C1CCN(C)CC1,CN[NH2+]C1CC[NH+](C)CC1,C[NH2+]NC1CC[NH+](C)CC1	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	mol5810	CNNC1CCN(C)CC1
8.6999998	OCHEM	1	0	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	CNNC1CCN(C)CC1	mol5810	CNNC1CCN(C)CC1
5.94999980926514	QSARToolbox	2	1	C[NH2+][NH2+]C1CCN(C)CC1,CN[NH2+]C1CC[NH+](C)CC1,C[NH2+]NC1CC[NH+](C)CC1	CN[NH2+]C1CCN(C)CC1,C[NH2+]NC1CCN(C)CC1,CNNC1CC[NH+](C)CC1	mol5810	CNNC1CCN(C)CC1
8.85	IUPAC digitized pKa	1	0	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	CN1CCC(NN)CC1	mol5811	CN1CCC(NN)CC1
5.7	IUPAC digitized pKa	2	1	C[NH+]1CCC(N[NH3+])CC1,C[NH+]1CCC([NH2+]N)CC1,CN1CCC([NH2+][NH3+])CC1	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	mol5811	CN1CCC(NN)CC1
8.8500004	OCHEM	1	0	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	CN1CCC(NN)CC1	mol5811	CN1CCC(NN)CC1
5.69999980926514	QSARToolbox	2	1	C[NH+]1CCC(N[NH3+])CC1,C[NH+]1CCC([NH2+]N)CC1,CN1CCC([NH2+][NH3+])CC1	C[NH+]1CCC(NN)CC1,CN1CCC([NH2+]N)CC1,CN1CCC(N[NH3+])CC1	mol5811	CN1CCC(NN)CC1
8.7	IUPAC digitized pKa	1	0	C[NH+]1CCC(NNc2ccccc2)CC1,CN1CCC([NH2+]Nc2ccccc2)CC1,CN1CCC(N[NH2+]c2ccccc2)CC1	CN1CCC(NNc2ccccc2)CC1	mol5812	CN1CCC(NNc2ccccc2)CC1
8.6999998	OCHEM	1	0	C[NH+]1CCC(NNc2ccccc2)CC1,CN1CCC([NH2+]Nc2ccccc2)CC1,CN1CCC(N[NH2+]c2ccccc2)CC1	CN1CCC(NNc2ccccc2)CC1	mol5812	CN1CCC(NNc2ccccc2)CC1
8.69999980926514	QSARToolbox	1	0	C[NH+]1CCC(NNc2ccccc2)CC1,CN1CCC([NH2+]Nc2ccccc2)CC1,CN1CCC(N[NH2+]c2ccccc2)CC1	CN1CCC(NNc2ccccc2)CC1	mol5812	CN1CCC(NNc2ccccc2)CC1
6.56	IUPAC digitized pKa	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.64	Datawarrior	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.6399999	OCHEM	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.8	OCHEM	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.42000007629395	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
7.21999979019165	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.55999994277954	QSARToolbox	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
6.58	AttenGpKa training set	1	0	CN[NH+](C)C,C[NH2+]N(C)C	CNN(C)C	mol5814	CNN(C)C
1.57	IUPAC digitized pKa	1	0	[NH3+]C1=CC(=O)C(=O)c2ccccc21	NC1=CC(=O)C(=O)c2ccccc21	mol5815	NC1=CC(=O)C(=O)c2ccccc21
3.65	IUPAC digitized pKa	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
4.26	IUPAC digitized pKa	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
3.52	IUPAC digitized pKa	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
2.9	IUPAC digitized pKa	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
10.539999961853	QSARToolbox	0	-1	NNC(N)=O	[NH-]C(=O)NN,N[N-]C(N)=O	mol5818	NNC(N)=O
10.8000001907349	QSARToolbox	0	-1	NNC(N)=O	[NH-]C(=O)NN,N[N-]C(N)=O	mol5818	NNC(N)=O
3.76	AttenGpKa training set	1	0	NC(=O)N[NH3+]	NNC(N)=O	mol5818	NNC(N)=O
-1.0	IUPAC digitized pKa	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
-0.96	Datawarrior	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
2.03	Organic Oxygen Acids and Nitrogen Bases	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
-0.95999998	OCHEM	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
-0.9	AttenGpKa training set	1	0	NC(N)=[SH+]	NC(N)=S	mol5819	NC(N)=S
0.1	IUPAC digitized pKa	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
0.18	IUPAC digitized pKa	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
0.4	Datawarrior	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
0.40000001	OCHEM	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
13.9399995803833	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
13.7600002288818	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
13.8299999237061	QSARToolbox	0	-1	NC(N)=O	[NH-]C(N)=O	mol5822	NC(N)=O
0.569999992847443	QSARToolbox	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
0.3	AttenGpKa training set	1	0	NC(N)=[OH+]	NC(N)=O	mol5822	NC(N)=O
9.7	IUPAC digitized pKa	1	0	C=CCOC(N)=[NH2+]	C=CCOC(=N)N	mol5823	C=CCOC(=N)N
10.15	IUPAC digitized pKa	1	0	CCCCOC(N)=[NH2+]	CCCCOC(=N)N	mol5824	CCCCOC(=N)N
10.19	IUPAC digitized pKa	1	0	NC(=[NH2+])OC1CCCCC1	N=C(N)OC1CCCCC1	mol5825	N=C(N)OC1CCCCC1
10.3	IUPAC digitized pKa	1	0	CC(C)COC(N)=[NH2+]	CC(C)COC(=N)N	mol5826	CC(C)COC(=N)N
10.11	IUPAC digitized pKa	1	0	CC(C)CCOC(N)=[NH2+]	CC(C)CCOC(=N)N	mol5827	CC(C)CCOC(=N)N
0.9	IUPAC digitized pKa	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
0.8	Datawarrior	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
0.80000001	OCHEM	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
0.800000011920929	QSARToolbox	1	0	CNC(N)=[OH+]	CNC(N)=O	mol5828	CNC(N)=O
9.72	IUPAC digitized pKa	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
9.7200003	OCHEM	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
9.72000026702881	QSARToolbox	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
9.8	AttenGpKa training set	1	0	COC(N)=[NH2+]	COC(=N)N	mol5829	COC(=N)N
10.03	IUPAC digitized pKa	1	0	NC(=[NH2+])OCCc1ccccc1	N=C(N)OCCc1ccccc1	mol5830	N=C(N)OCCc1ccccc1
5.85	IUPAC digitized pKa	1	0	CCOP(=O)(C[NH+](C)C)OCC	CCOP(=O)(CN(C)C)OCC	mol2483	CCOP(=O)(CN(C)C)OCC
8.35	IUPAC digitized pKa	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
8.3	Datawarrior	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
8.4	OCHEM	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
8.3000002	OCHEM	1	0	CC(=O)OCC[NH+](C)C	CC(=O)OCCN(C)C	mol224	CC(=O)OCCN(C)C
8.27	IUPAC digitized pKa	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
8.2700005	OCHEM	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
8.27000045776367	QSARToolbox	1	0	CC(=O)SCC[NH+](C)C	CC(=O)SCCN(C)C	mol2171	CC(=O)SCCN(C)C
8.56	IUPAC digitized pKa	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.49	Datawarrior	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.4899998	OCHEM	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.77000045776367	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.69999980926514	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.48999977111816	QSARToolbox	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
8.44	AttenGpKa training set	1	0	[NH3+]CCCl	NCCCl	mol1462	NCCCl
7.25	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)Cl	NCC(Cl)Cl	mol2172	NCC(Cl)Cl
7.09	IUPAC digitized pKa	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
7.3	OCHEM	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
7.0900002	OCHEM	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
7.90000009536743	QSARToolbox	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
7.52	AttenGpKa training set	1	0	[NH3+]CC(F)F	NCC(F)F	mol182	NCC(F)F
9.68	IUPAC digitized pKa	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.1	IUPAC digitized pKa	2	1	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	mol5832	NCCNCCNCCNCCN
8.08	IUPAC digitized pKa	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
4.72	IUPAC digitized pKa	4	3	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
2.98	IUPAC digitized pKa	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
4.55	OCHEM	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
2.95	OCHEM	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
9.62	OCHEM	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.92000007629395	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
9.64999961853027	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
4.25	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
7.86999988555908	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
2.65000009536743	QSARToolbox	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
9.80000019073486	QSARToolbox	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
8.8100004196167	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
7.53999996185303	QSARToolbox	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
3.43	AttenGpKa training set	5	4	[NH3+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	mol5832	NCCNCCNCCNCCN
5.08	AttenGpKa training set	4	3	[NH3+]CCNCC[NH2+]CC[NH2+]CC[NH3+],[NH3+]CC[NH2+]CCNCC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CC[NH3+]	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
8.19	AttenGpKa training set	3	2	[NH3+]CCNCCNCC[NH2+]CC[NH3+],NCC[NH2+]CCNCC[NH2+]CC[NH3+],[NH3+]CCNCC[NH2+]CCNCC[NH3+],NCC[NH2+]CC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CC[NH2+]CC[NH3+],NCC[NH2+]CC[NH2+]CCNCC[NH3+]	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	mol5832	NCCNCCNCCNCCN
9.27	AttenGpKa training set	2	1	NCCNCC[NH2+]CC[NH2+]CCN,NCCNCC[NH2+]CCNCC[NH3+],NCCNCCNCC[NH2+]CC[NH3+],[NH3+]CCNCCNCCNCC[NH3+],NCC[NH2+]CCNCC[NH2+]CCN,NCC[NH2+]CCNCCNCC[NH3+]	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	mol5832	NCCNCCNCCNCCN
9.85	AttenGpKa training set	1	0	NCCNCCNCC[NH2+]CCN,NCCNCCNCCNCC[NH3+],NCCNCC[NH2+]CCNCCN	NCCNCCNCCNCCN	mol5832	NCCNCCNCCNCCN
8.79	IUPAC digitized pKa	1	0	[NH3+]CCF	NCCF	mol176	NCCF
9.0	OCHEM	1	0	[NH3+]CCF	NCCF	mol176	NCCF
8.78999996185303	QSARToolbox	1	0	[NH3+]CCF	NCCF	mol176	NCCF
9.15	IUPAC digitized pKa	1	0	N=C(CC[NH3+])NO,NCCC(=[NH2+])NO,[NH2+]=C(CC[NH3+])N[O-]	N=C(CC[NH3+])N[O-],N=C(CCN)NO,NCCC(=[NH2+])N[O-]	mol5833	N=C(CCN)NO
3.75	IUPAC digitized pKa	2	1	[NH2+]=C(CC[NH3+])NO	N=C(CC[NH3+])NO,NCCC(=[NH2+])NO,[NH2+]=C(CC[NH3+])N[O-]	mol5833	N=C(CCN)NO
9.1499996	OCHEM	1	0	N=C(CC[NH3+])NO,NCCC(=[NH2+])NO,[NH2+]=C(CC[NH3+])N[O-]	N=C(CC[NH3+])N[O-],N=C(CCN)NO,NCCC(=[NH2+])N[O-]	mol5833	N=C(CCN)NO
10.73	IUPAC digitized pKa	1	0	CC[Si](C)(C)C[NH3+]	CC[Si](C)(C)CN	mol5834	CC[Si](C)(C)CN
9.53	IUPAC digitized pKa	1	0	C[Se]CC[NH3+]	C[Se]CCN	mol5835	C[Se]CCN
9.5299997	OCHEM	1	0	C[Se]CC[NH3+]	C[Se]CCN	mol5835	C[Se]CCN
9.52999973297119	QSARToolbox	1	0	C[Se]CC[NH3+]	C[Se]CCN	mol5835	C[Se]CCN
5.01	IUPAC digitized pKa	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
10.99	IUPAC digitized pKa	0	-1	[NH3+]CC[Se-],NCC[SeH]	NCC[Se-]	mol5836	NCC[SeH]
10.89	Datawarrior	0	-1	[NH3+]CC[Se-],NCC[SeH]	NCC[Se-]	mol5836	NCC[SeH]
5.0	Datawarrior	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
5.01000022888184	QSARToolbox	1	0	[NH3+]CC[SeH]	[NH3+]CC[Se-],NCC[SeH]	mol5836	NCC[SeH]
9.24	IUPAC digitized pKa	1	0	OCCNCC[NH2+]CCO	OCCNCCNCCO	mol5837	OCCNCCNCCO
6.26	IUPAC digitized pKa	2	1	OCC[NH2+]CC[NH2+]CCO	OCCNCC[NH2+]CCO	mol5837	OCCNCCNCCO
8.31	IUPAC digitized pKa	1	0	CCCC(=O)OCC[NH+](C)C	CCCC(=O)OCCN(C)C	mol1463	CCCC(=O)OCCN(C)C
8.3100004	OCHEM	1	0	CCCC(=O)OCC[NH+](C)C	CCCC(=O)OCCN(C)C	mol1463	CCCC(=O)OCCN(C)C
8.32	IUPAC digitized pKa	1	0	CCCC(=O)SCC[NH+](C)C	CCCC(=O)SCCN(C)C	mol1464	CCCC(=O)SCCN(C)C
8.3199997	OCHEM	1	0	CCCC(=O)SCC[NH+](C)C	CCCC(=O)SCCN(C)C	mol1464	CCCC(=O)SCCN(C)C
8.31999969482422	QSARToolbox	1	0	CCCC(=O)SCC[NH+](C)C	CCCC(=O)SCCN(C)C	mol1464	CCCC(=O)SCCN(C)C
8.1	IUPAC digitized pKa	1	0	C[NH2+]CCC#N	CNCCC#N	mol5838	CNCCC#N
8.1000004	OCHEM	1	0	C[NH2+]CCC#N	CNCCC#N	mol5838	CNCCC#N
8.10000038146973	QSARToolbox	1	0	C[NH2+]CCC#N	CNCCC#N	mol5838	CNCCC#N
8.12	IUPAC digitized pKa	1	0	CCOP(=S)(OCC)OCC[NH+](C)C	CCOP(=S)(OCC)OCCN(C)C	mol5839	CCOP(=S)(OCC)OCCN(C)C
8.11999988555908	QSARToolbox	1	0	CCOP(=S)(OCC)OCC[NH+](C)C	CCOP(=S)(OCC)OCCN(C)C	mol5839	CCOP(=S)(OCC)OCCN(C)C
8.2	IUPAC digitized pKa	1	0	CCOP(=O)(CC[NH+](CC)CC)OCC	CCOP(=O)(CCN(CC)CC)OCC	mol2484	CCOP(=O)(CCN(CC)CC)OCC
6.4	IUPAC digitized pKa	1	0	CCO[P@@](=O)(C[NH+](CC)CC)[C@@H](C)O	CCO[P@@](=O)(CN(CC)CC)[C@@H](C)O	mol5840	CCOP(=O)(CN(CC)CC)C(C)O
8.4	IUPAC digitized pKa	1	0	CCOP(=O)(OCC)OCC[NH+](CC)CC	CCOP(=O)(OCC)OCCN(CC)CC	mol1441	CCOP(=O)(OCC)OCCN(CC)CC
8.39999961853027	QSARToolbox	1	0	CCOP(=O)(OCC)OCC[NH+](CC)CC	CCOP(=O)(OCC)OCCN(CC)CC	mol1441	CCOP(=O)(OCC)OCCN(CC)CC
8.0	IUPAC digitized pKa	1	0	CCOP(=O)(OCC)OCC[NH+](C)C	CCOP(=O)(OCC)OCCN(C)C	mol1442	CCOP(=O)(OCC)OCCN(C)C
8.03	IUPAC digitized pKa	1	0	CCOP(=O)(OCC)OCC[NH+](C)C	CCOP(=O)(OCC)OCCN(C)C	mol1442	CCOP(=O)(OCC)OCCN(C)C
7.73	IUPAC digitized pKa	1	0	CCOP(=O)(OCC)SCC[NH+](C)C	CCOP(=O)(OCC)SCCN(C)C	mol2485	CCOP(=O)(OCC)SCCN(C)C
7.73000001907349	QSARToolbox	1	0	CCOP(=O)(OCC)SCC[NH+](C)C	CCOP(=O)(OCC)SCCN(C)C	mol2485	CCOP(=O)(OCC)SCCN(C)C
9.92	IUPAC digitized pKa	1	0	CCN(CC)CC[NH2+]C,CC[NH+](CC)CCNC	CCN(CC)CCNC	mol5841	CCN(CC)CCNC
6.48	IUPAC digitized pKa	2	1	CC[NH+](CC)CC[NH2+]C	CCN(CC)CC[NH2+]C,CC[NH+](CC)CCNC	mol5841	CCN(CC)CCNC
8.06	IUPAC digitized pKa	1	0	CC(C)OP(=O)(OCC[NH+](C)C)OC(C)C	CC(C)OP(=O)(OCCN(C)C)OC(C)C	mol1443	CC(C)OP(=O)(OCCN(C)C)OC(C)C
7.7	IUPAC digitized pKa	1	0	CC(C)OP(=O)(OC(C)C)SCC[NH+](C)C	CC(C)OP(=O)(OC(C)C)SCCN(C)C	mol1444	CC(C)OP(=O)(OC(C)C)SCCN(C)C
7.69999980926514	QSARToolbox	1	0	CC(C)OP(=O)(OC(C)C)SCC[NH+](C)C	CC(C)OP(=O)(OC(C)C)SCCN(C)C	mol1444	CC(C)OP(=O)(OC(C)C)SCCN(C)C
8.14	IUPAC digitized pKa	1	0	CCO[P@@](C)(=O)OCC[NH+](C)C	CCO[P@@](C)(=O)OCCN(C)C	mol5842	CCOP(C)(=O)OCCN(C)C
7.8	IUPAC digitized pKa	1	0	CCO[P@](C)(=O)SCC[NH+](C)C	CCO[P@](C)(=O)SCCN(C)C	mol5843	CCOP(C)(=O)SCCN(C)C
7.80000019073486	QSARToolbox	1	0	CCO[P@](C)(=O)SCC[NH+](C)C	CCO[P@](C)(=O)SCCN(C)C	mol5843	CCOP(C)(=O)SCCN(C)C
8.96	IUPAC digitized pKa	1	0	COCC[NH+](C)C	COCCN(C)C	mol204	COCCN(C)C
9.0	OCHEM	1	0	COCC[NH+](C)C	COCCN(C)C	mol204	COCCN(C)C
8.24	IUPAC digitized pKa	1	0	CCCO[P@](C)(=O)OCC[NH+](C)C	CCCO[P@](C)(=O)OCCN(C)C	mol5844	CCCOP(C)(=O)OCCN(C)C
7.77	IUPAC digitized pKa	1	0	CCCO[P@@](C)(=O)SCC[NH+](C)C	CCCO[P@@](C)(=O)SCCN(C)C	mol5845	CCCOP(C)(=O)SCCN(C)C
8.29	IUPAC digitized pKa	1	0	CCC(=O)OCC[NH+](C)C	CCC(=O)OCCN(C)C	mol1465	CCC(=O)OCCN(C)C
8.28	IUPAC digitized pKa	1	0	CCC(=O)SCC[NH+](C)C	CCC(=O)SCCN(C)C	mol1466	CCC(=O)SCCN(C)C
8.2799997	OCHEM	1	0	CCC(=O)SCC[NH+](C)C	CCC(=O)SCCN(C)C	mol1466	CCC(=O)SCCN(C)C
8.27999973297119	QSARToolbox	1	0	CCC(=O)SCC[NH+](C)C	CCC(=O)SCCN(C)C	mol1466	CCC(=O)SCCN(C)C
10.714	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
10.4	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
10.102	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.822	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.557	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.306	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.067	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.85	IUPAC digitized pKa	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.52	AttenGpKa training set	1	0	CC[NH2+]CCO	CCNCCO	mol5846	CCNCCO
9.6	IUPAC digitized pKa	1	0	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	C[NH2+]CCC(=N)N[O-],CNCCC(=N)NO,CNCCC(=[NH2+])N[O-]	mol5847	CNCCC(=N)NO
3.6	IUPAC digitized pKa	2	1	C[NH2+]CCC(=[NH2+])NO	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	mol5847	CNCCC(=N)NO
9.6000004	OCHEM	1	0	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	C[NH2+]CCC(=N)N[O-],CNCCC(=N)NO,CNCCC(=[NH2+])N[O-]	mol5847	CNCCC(=N)NO
3.59999990463257	QSARToolbox	2	1	C[NH2+]CCC(=[NH2+])NO	C[NH2+]CCC(=[NH2+])N[O-],CNCCC(=[NH2+])NO,C[NH2+]CCC(=N)NO	mol5847	CNCCC(=N)NO
8.98	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
8.96	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
8.92	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
8.66	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
8.48	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
8.28	IUPAC digitized pKa	1	0	CC[NH+](CCO)CCO	CCN(CCO)CCO	mol5848	CCN(CCO)CCO
9.77	IUPAC digitized pKa	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
9.88	IUPAC digitized pKa	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
9.91	Datawarrior	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
9.9099998	OCHEM	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
10.1800003051758	QSARToolbox	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
8.9399995803833	QSARToolbox	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
9.64	AttenGpKa training set	1	0	C[NH2+]CCO	CNCCO	mol2554	CNCCO
11.12	IUPAC digitized pKa	1	0	CC[NH2+]C[Si](C)(C)C	CCNC[Si](C)(C)C	mol1467	CCNC[Si](C)(C)C
11.11	Datawarrior	1	0	CC[NH2+]C[Si](C)(C)C	CCNC[Si](C)(C)C	mol1467	CCNC[Si](C)(C)C
10.18	IUPAC digitized pKa	1	0	CC[C@@H](C)NCCNCC[NH2+][C@@H](C)CC,CC[C@@H](C)NCC[NH2+]CCN[C@@H](C)CC	CC[C@@H](C)NCCNCCN[C@@H](C)CC	mol5849	CCC(C)NCCNCCNC(C)CC
9.08	IUPAC digitized pKa	2	1	CC[C@@H](C)[NH2+]CCNCC[NH2+][C@@H](C)CC,CC[C@@H](C)NCC[NH2+]CC[NH2+][C@@H](C)CC	CC[C@@H](C)NCCNCC[NH2+][C@@H](C)CC,CC[C@@H](C)NCC[NH2+]CCN[C@@H](C)CC	mol5849	CCC(C)NCCNCCNC(C)CC
3.6	IUPAC digitized pKa	3	2	CC[C@@H](C)[NH2+]CC[NH2+]CC[NH2+][C@@H](C)CC	CC[C@@H](C)[NH2+]CCNCC[NH2+][C@@H](C)CC,CC[C@@H](C)NCC[NH2+]CC[NH2+][C@@H](C)CC	mol5849	CCC(C)NCCNCCNC(C)CC
10.4	IUPAC digitized pKa	1	0	CC(C)(C)NCCNCC[NH2+]C(C)(C)C,CC(C)(C)NCC[NH2+]CCNC(C)(C)C	CC(C)(C)NCCNCCNC(C)(C)C	mol5850	CC(C)(C)NCCNCCNC(C)(C)C
9.16	IUPAC digitized pKa	2	1	CC(C)(C)NCC[NH2+]CC[NH2+]C(C)(C)C,CC(C)(C)[NH2+]CCNCC[NH2+]C(C)(C)C	CC(C)(C)NCCNCC[NH2+]C(C)(C)C,CC(C)(C)NCC[NH2+]CCNC(C)(C)C	mol5850	CC(C)(C)NCCNCCNC(C)(C)C
3.57	IUPAC digitized pKa	3	2	CC(C)(C)[NH2+]CC[NH2+]CC[NH2+]C(C)(C)C	CC(C)(C)NCC[NH2+]CC[NH2+]C(C)(C)C,CC(C)(C)[NH2+]CCNCC[NH2+]C(C)(C)C	mol5850	CC(C)(C)NCCNCCNC(C)(C)C
10.1	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[C@H]1[NH2+]CCNCCN[C@H]1CCCC[C@@H]1C,C[C@@H]1CCCC[C@H]1NCC[NH2+]CCN[C@H]1CCCC[C@@H]1C	C[C@@H]1CCCC[C@H]1NCCNCCN[C@H]1CCCC[C@@H]1C	mol5851	CC1CCCCC1NCCNCCNC1CCCCC1C
9.1	IUPAC digitized pKa	2	1	C[C@@H]1CCCC[C@H]1[NH2+]CCNCC[NH2+][C@H]1CCCC[C@@H]1C,C[C@@H]1CCCC[C@H]1[NH2+]CC[NH2+]CCN[C@H]1CCCC[C@@H]1C	C[C@@H]1CCCC[C@H]1[NH2+]CCNCCN[C@H]1CCCC[C@@H]1C,C[C@@H]1CCCC[C@H]1NCC[NH2+]CCN[C@H]1CCCC[C@@H]1C	mol5851	CC1CCCCC1NCCNCCNC1CCCCC1C
3.5	IUPAC digitized pKa	3	2	C[C@@H]1CCCC[C@H]1[NH2+]CC[NH2+]CC[NH2+][C@H]1CCCC[C@@H]1C	C[C@@H]1CCCC[C@H]1[NH2+]CCNCC[NH2+][C@H]1CCCC[C@@H]1C,C[C@@H]1CCCC[C@H]1[NH2+]CC[NH2+]CCN[C@H]1CCCC[C@@H]1C	mol5851	CC1CCCCC1NCCNCCNC1CCCCC1C
10.12	IUPAC digitized pKa	1	0	CCC(CC)NCCNCC[NH2+]C(CC)CC,CCC(CC)NCC[NH2+]CCNC(CC)CC	CCC(CC)NCCNCCNC(CC)CC	mol5852	CCC(CC)NCCNCCNC(CC)CC
8.95	IUPAC digitized pKa	2	1	CCC(CC)NCC[NH2+]CC[NH2+]C(CC)CC,CCC(CC)[NH2+]CCNCC[NH2+]C(CC)CC	CCC(CC)NCCNCC[NH2+]C(CC)CC,CCC(CC)NCC[NH2+]CCNC(CC)CC	mol5852	CCC(CC)NCCNCCNC(CC)CC
3.3	IUPAC digitized pKa	3	2	CCC(CC)[NH2+]CC[NH2+]CC[NH2+]C(CC)CC	CCC(CC)NCC[NH2+]CC[NH2+]C(CC)CC,CCC(CC)[NH2+]CCNCC[NH2+]C(CC)CC	mol5852	CCC(CC)NCCNCCNC(CC)CC
8.87	IUPAC digitized pKa	2	1	CCC(CC)NCC[NH2+]CC[NH2+]C(CC)CC,CCC(CC)[NH2+]CCNCC[NH2+]C(CC)CC	CCC(CC)NCCNCC[NH2+]C(CC)CC,CCC(CC)NCC[NH2+]CCNC(CC)CC	mol5852	CCC(CC)NCCNCCNC(CC)CC
3.25	IUPAC digitized pKa	3	2	CCC(CC)[NH2+]CC[NH2+]CC[NH2+]C(CC)CC	CCC(CC)NCC[NH2+]CC[NH2+]C(CC)CC,CCC(CC)[NH2+]CCNCC[NH2+]C(CC)CC	mol5852	CCC(CC)NCCNCCNC(CC)CC
9.4	IUPAC digitized pKa	1	0	C[C@H](Cc1ccccc1)NCCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CCN[C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)NCCNCCN[C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1
8.18	IUPAC digitized pKa	2	1	C[C@H](Cc1ccccc1)[NH2+]CCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CC[NH2+][C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)NCCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CCN[C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1
3.25	IUPAC digitized pKa	3	2	C[C@H](Cc1ccccc1)[NH2+]CC[NH2+]CC[NH2+][C@@H](C)Cc1ccccc1	C[C@H](Cc1ccccc1)[NH2+]CCNCC[NH2+][C@@H](C)Cc1ccccc1,C[C@H](Cc1ccccc1)NCC[NH2+]CC[NH2+][C@@H](C)Cc1ccccc1	mol5853	CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1
10.21	IUPAC digitized pKa	1	0	CC(C)NCC[NH2+]CCNC(C)C,CC(C)NCCNCC[NH2+]C(C)C	CC(C)NCCNCCNC(C)C	mol5854	CC(C)NCCNCCNC(C)C
9.01	IUPAC digitized pKa	2	1	CC(C)[NH2+]CCNCC[NH2+]C(C)C,CC(C)NCC[NH2+]CC[NH2+]C(C)C	CC(C)NCC[NH2+]CCNC(C)C,CC(C)NCCNCC[NH2+]C(C)C	mol5854	CC(C)NCCNCCNC(C)C
3.92	IUPAC digitized pKa	3	2	CC(C)[NH2+]CC[NH2+]CC[NH2+]C(C)C	CC(C)[NH2+]CCNCC[NH2+]C(C)C,CC(C)NCC[NH2+]CC[NH2+]C(C)C	mol5854	CC(C)NCCNCCNC(C)C
10.1	IUPAC digitized pKa	1	0	C1CCC(NCC[NH2+]CCNC2CCCCC2)CC1,C1CCC(NCCNCC[NH2+]C2CCCCC2)CC1	C1CCC(NCCNCCNC2CCCCC2)CC1	mol5855	C1CCC(NCCNCCNC2CCCCC2)CC1
9.2	IUPAC digitized pKa	2	1	C1CCC([NH2+]CCNCC[NH2+]C2CCCCC2)CC1,C1CCC(NCC[NH2+]CC[NH2+]C2CCCCC2)CC1	C1CCC(NCC[NH2+]CCNC2CCCCC2)CC1,C1CCC(NCCNCC[NH2+]C2CCCCC2)CC1	mol5855	C1CCC(NCCNCCNC2CCCCC2)CC1
3.4	IUPAC digitized pKa	3	2	C1CCC([NH2+]CC[NH2+]CC[NH2+]C2CCCCC2)CC1	C1CCC([NH2+]CCNCC[NH2+]C2CCCCC2)CC1,C1CCC(NCC[NH2+]CC[NH2+]C2CCCCC2)CC1	mol5855	C1CCC(NCCNCCNC2CCCCC2)CC1
10.02	IUPAC digitized pKa	1	0	CCNCC[NH2+]CCNCC,CCNCCNCC[NH2+]CC	CCNCCNCCNCC	mol5856	CCNCCNCCNCC
8.72	IUPAC digitized pKa	2	1	CC[NH2+]CCNCC[NH2+]CC,CCNCC[NH2+]CC[NH2+]CC	CCNCC[NH2+]CCNCC,CCNCCNCC[NH2+]CC	mol5856	CCNCCNCCNCC
3.67	IUPAC digitized pKa	3	2	CC[NH2+]CC[NH2+]CC[NH2+]CC	CC[NH2+]CCNCC[NH2+]CC,CCNCC[NH2+]CC[NH2+]CC	mol5856	CCNCCNCCNCC
9.8	IUPAC digitized pKa	1	0	CCN(CC)CC[NH+](CC)CCN(CC)CC,CCN(CC)CCN(CC)CC[NH+](CC)CC	CCN(CC)CCN(CC)CCN(CC)CC	mol5857	CCN(CC)CCN(CC)CCN(CC)CC
8.68	IUPAC digitized pKa	2	1	CCN(CC)CC[NH+](CC)CC[NH+](CC)CC,CCN(CC[NH+](CC)CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CCN(CC)CC,CCN(CC)CCN(CC)CC[NH+](CC)CC	mol5857	CCN(CC)CCN(CC)CCN(CC)CC
3.41	IUPAC digitized pKa	3	2	CC[NH+](CC)CC[NH+](CC)CC[NH+](CC)CC	CCN(CC)CC[NH+](CC)CC[NH+](CC)CC,CCN(CC[NH+](CC)CC)CC[NH+](CC)CC	mol5857	CCN(CC)CCN(CC)CCN(CC)CC
9.73	IUPAC digitized pKa	1	0	CCN(CC)CC[NH2+]CCN(CC)CC,CCN(CC)CCNCC[NH+](CC)CC	CCN(CC)CCNCCN(CC)CC	mol5858	CCN(CC)CCNCCN(CC)CC
8.56	IUPAC digitized pKa	2	1	CCN(CC)CC[NH2+]CC[NH+](CC)CC,CC[NH+](CC)CCNCC[NH+](CC)CC	CCN(CC)CC[NH2+]CCN(CC)CC,CCN(CC)CCNCC[NH+](CC)CC	mol5858	CCN(CC)CCNCCN(CC)CC
3.59	IUPAC digitized pKa	3	2	CC[NH+](CC)CC[NH2+]CC[NH+](CC)CC	CCN(CC)CC[NH2+]CC[NH+](CC)CC,CC[NH+](CC)CCNCC[NH+](CC)CC	mol5858	CCN(CC)CCNCCN(CC)CC
10.0	IUPAC digitized pKa	1	0	CCNCC[NH+](CC)CCNCC,CCNCCN(CC)CC[NH2+]CC	CCNCCN(CC)CCNCC	mol5859	CCNCCN(CC)CCNCC
9.1	IUPAC digitized pKa	2	1	CC[NH2+]CCN(CC)CC[NH2+]CC,CCNCC[NH+](CC)CC[NH2+]CC	CCNCC[NH+](CC)CCNCC,CCNCCN(CC)CC[NH2+]CC	mol5859	CCNCCN(CC)CCNCC
2.64	IUPAC digitized pKa	3	2	CC[NH2+]CC[NH+](CC)CC[NH2+]CC	CC[NH2+]CCN(CC)CC[NH2+]CC,CCNCC[NH+](CC)CC[NH2+]CC	mol5859	CCNCCN(CC)CCNCC
7.68	IUPAC digitized pKa	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
7.1	IUPAC digitized pKa	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
6.68	IUPAC digitized pKa	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
7.34	Datawarrior	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
7.3400002	OCHEM	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
7.025	AttenGpKa training set	2	1	C[N+](C)(C)CC[NH3+]	C[N+](C)(C)CCN	mol5860	C[N+](C)(C)CCN
9.0	IUPAC digitized pKa	1	0	CC(=O)OCCC[NH+](C)C	CC(=O)OCCCN(C)C	mol230	CC(=O)OCCCN(C)C
8.32	IUPAC digitized pKa	1	0	CC(=O)O[C@@H](C)C[NH+](C)C	CC(=O)O[C@@H](C)CN(C)C	mol5861	CC(=O)OC(C)CN(C)C
8.31	Datawarrior	1	0	CC(=O)O[C@@H](C)C[NH+](C)C	CC(=O)O[C@@H](C)CN(C)C	mol5861	CC(=O)OC(C)CN(C)C
8.3100004	OCHEM	1	0	CC(=O)O[C@@H](C)C[NH+](C)C	CC(=O)O[C@@H](C)CN(C)C	mol5861	CC(=O)OC(C)CN(C)C
8.2	IUPAC digitized pKa	1	0	C=CC[NH+](C[C@H](C)O)C[C@H](C)O	C=CCN(C[C@H](C)O)C[C@H](C)O	mol3201	C=CCN(CC(C)O)CC(C)O
7.9	IUPAC digitized pKa	1	0	C=CC[NH+](C[C@H](C)O)C[C@H](C)O	C=CCN(C[C@H](C)O)C[C@H](C)O	mol3201	C=CCN(CC(C)O)CC(C)O
7.5	IUPAC digitized pKa	1	0	C=CC[NH+](C[C@H](C)O)C[C@H](C)O	C=CCN(C[C@H](C)O)C[C@H](C)O	mol3201	C=CCN(CC(C)O)CC(C)O
8.1999998	OCHEM	1	0	C=CC[NH+](C[C@H](C)O)C[C@H](C)O	C=CCN(C[C@H](C)O)C[C@H](C)O	mol3201	C=CCN(CC(C)O)CC(C)O
11.35	IUPAC digitized pKa	1	0	CC(C)[C@@H](O)C(N)=[NH2+]	CC(C)[C@@H](O)C(=N)N	mol5862	CC(C)C(O)C(=N)N
13.09	IUPAC digitized pKa	0	-1	CC(C)[C@@H](O)C(=N)N	CC(C)[C@@H](O)C(=[N-])N	mol5862	CC(C)C(O)C(=N)N
10.84	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.74	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.33	IUPAC digitized pKa	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
10.07	IUPAC digitized pKa	2	1	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.91	IUPAC digitized pKa	2	1	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
7.19	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.55	IUPAC digitized pKa	2	1	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
6.55	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.19	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.32	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.05	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.47	IUPAC digitized pKa	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
10.39	Datawarrior	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
6.45	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.27	Datawarrior	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
9.8	OCHEM	2	1	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	mol5863	CN(CCCN)CCCN
6.5	OCHEM	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
10.54	AttenGpKa training set	1	0	CN(CCCN)CCC[NH3+],C[NH+](CCCN)CCCN	CN(CCCN)CCCN	mol5863	CN(CCCN)CCCN
9.37	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
6.44	AttenGpKa training set	3	2	C[NH+](CCC[NH3+])CCC[NH3+]	C[NH+](CCCN)CCC[NH3+],CN(CCC[NH3+])CCC[NH3+]	mol5863	CN(CCCN)CCCN
7.75	IUPAC digitized pKa	1	0	C[C@@H](C#N)C[NH3+]	C[C@@H](C#N)CN	mol5864	CC(C#N)CN
7.85	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CC#N	C[C@@H](N)CC#N	mol5865	CC(N)CC#N
7.8499999	OCHEM	1	0	C[C@@H]([NH3+])CC#N	C[C@@H](N)CC#N	mol5865	CC(N)CC#N
7.84999990463257	QSARToolbox	1	0	C[C@@H]([NH3+])CC#N	C[C@@H](N)CC#N	mol5865	CC(N)CC#N
10.277	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.937	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.619	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.324	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.046	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
8.787	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
8.541	IUPAC digitized pKa	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.47	AttenGpKa training set	1	0	C[C@H](O)C[NH3+]	C[C@H](O)CN	mol5868	CC(O)CN
9.15	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])C(N)=NO,C[C@@H](N)C(N)=[NH+]O	C[C@@H]([NH3+])C(N)=N[O-],C[C@@H](N)C(N)=NO	mol5869	CC(N)C(N)=NO
3.65	IUPAC digitized pKa	2	1	C[C@@H]([NH3+])C(N)=[NH+]O	C[C@@H]([NH3+])C(N)=NO,C[C@@H](N)C(N)=[NH+]O	mol5869	CC(N)C(N)=NO
9.15	IUPAC digitized pKa	1	0	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=N[O-],C[C@H](N)CC(N)=NO	mol5870	CC(N)CC(N)=NO
3.75	IUPAC digitized pKa	2	1	C[C@H]([NH3+])CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	mol5870	CC(N)CC(N)=NO
9.1499996	OCHEM	1	0	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=N[O-],C[C@H](N)CC(N)=NO	mol5870	CC(N)CC(N)=NO
9.14999961853027	QSARToolbox	1	0	C[C@H]([NH3+])CC(N)=NO,C[C@H](N)CC(N)=[NH+]O	C[C@H]([NH3+])CC(N)=N[O-],C[C@H](N)CC(N)=NO	mol5870	CC(N)CC(N)=NO
10.19	IUPAC digitized pKa	1	0	NCCC[NH2+]CCO,[NH3+]CCCNCCO	NCCCNCCO	mol5871	NCCCNCCO
7.949	IUPAC digitized pKa	2	1	[NH3+]CCC[NH2+]CCO	NCCC[NH2+]CCO,[NH3+]CCCNCCO	mol5871	NCCCNCCO
10.28	Datawarrior	1	0	NCCC[NH2+]CCO,[NH3+]CCCNCCO	NCCCNCCO	mol5871	NCCCNCCO
8.19	Datawarrior	2	1	[NH3+]CCC[NH2+]CCO	NCCC[NH2+]CCO,[NH3+]CCCNCCO	mol5871	NCCCNCCO
10.3000001907349	QSARToolbox	1	0	NCCC[NH2+]CCO,[NH3+]CCCNCCO	NCCCNCCO	mol5871	NCCCNCCO
8.0	QSARToolbox	2	1	[NH3+]CCC[NH2+]CCO	NCCC[NH2+]CCO,[NH3+]CCCNCCO	mol5871	NCCCNCCO
6.58	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)(Cl)C(Cl)(Cl)Cl	NCC(Cl)(Cl)C(Cl)(Cl)Cl	mol1468	NCC(Cl)(Cl)C(Cl)(Cl)Cl
6.57999992370606	QSARToolbox	1	0	[NH3+]CC(Cl)(Cl)C(Cl)(Cl)Cl	NCC(Cl)(Cl)C(Cl)(Cl)Cl	mol1468	NCC(Cl)(Cl)C(Cl)(Cl)Cl
6.0	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)(Cl)CCl	NCC(Cl)(Cl)CCl	mol1880	NCC(Cl)(Cl)CCl
10.61	IUPAC digitized pKa	1	0	NCCCNCCCNCCC[NH3+],NCCCNCCC[NH2+]CCCN	NCCCNCCCNCCCN	mol5873	NCCCNCCCNCCCN
9.98	IUPAC digitized pKa	2	1	NCCC[NH2+]CCC[NH2+]CCCN,[NH3+]CCCNCCCNCCC[NH3+],NCCC[NH2+]CCCNCCC[NH3+],NCCCNCCC[NH2+]CCC[NH3+]	NCCCNCCCNCCC[NH3+],NCCCNCCC[NH2+]CCCN	mol5873	NCCCNCCCNCCCN
8.69	IUPAC digitized pKa	3	2	NCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCCN,[NH3+]CCCNCCCNCCC[NH3+],NCCC[NH2+]CCCNCCC[NH3+],NCCCNCCC[NH2+]CCC[NH3+]	mol5873	NCCCNCCCNCCCN
7.35	IUPAC digitized pKa	4	3	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCC[NH3+]	mol5873	NCCCNCCCNCCCN
11.27	IUPAC digitized pKa	1	0	CC(C)(C)NCCC[NH2+]C(C)(C)C	CC(C)(C)NCCCNC(C)(C)C	mol5874	CC(C)(C)NCCCNC(C)(C)C
9.34	IUPAC digitized pKa	2	1	CC(C)(C)[NH2+]CCC[NH2+]C(C)(C)C	CC(C)(C)NCCC[NH2+]C(C)(C)C	mol5874	CC(C)(C)NCCCNC(C)(C)C
9.25	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
9.19	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
9.09	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
8.91	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
8.79	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
8.58	IUPAC digitized pKa	1	0	CC(C)[NH+](CCO)CCO	CC(C)N(CCO)CCO	mol5876	CC(C)N(CCO)CCO
9.34	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
9.19	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
9.07	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
8.87	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
8.64	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
8.47	IUPAC digitized pKa	1	0	CC(C)C[NH+](CCO)CCO	CC(C)CN(CCO)CCO	mol5877	CC(C)CN(CCO)CCO
9.2	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
9.0	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
8.8	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
8.2	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
9.1999998	OCHEM	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
9.19999980926514	QSARToolbox	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol5878	CC(O)CN(CCO)C(C)(C)C
9.4	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCCO)C(C)(C)C	C[C@@H](O)CN(CCCO)C(C)(C)C	mol5879	CC(O)CN(CCCO)C(C)(C)C
8.8	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCCO)C(C)(C)C	C[C@@H](O)CN(CCCO)C(C)(C)C	mol5879	CC(O)CN(CCCO)C(C)(C)C
8.3	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](CCCO)C(C)(C)C	C[C@@H](O)CN(CCCO)C(C)(C)C	mol5879	CC(O)CN(CCCO)C(C)(C)C
8.27	IUPAC digitized pKa	1	0	CCCC(=O)O[C@@H](C)C[NH+](C)C	CCCC(=O)O[C@@H](C)CN(C)C	mol5880	CCCC(=O)OC(C)CN(C)C
8.2700005	OCHEM	1	0	CCCC(=O)O[C@@H](C)C[NH+](C)C	CCCC(=O)O[C@@H](C)CN(C)C	mol5880	CCCC(=O)OC(C)CN(C)C
9.35	IUPAC digitized pKa	1	0	CCOP(=O)(CCC[NH+](CC)CC)OCC	CCOP(=O)(CCCN(CC)CC)OCC	mol1886	CCOP(=O)(CCCN(CC)CC)OCC
9.35000038146973	QSARToolbox	1	0	CCOP(=O)(CCC[NH+](CC)CC)OCC	CCOP(=O)(CCCN(CC)CC)OCC	mol1886	CCOP(=O)(CCCN(CC)CC)OCC
8.57999992370606	QSARToolbox	1	0	CCOP(=O)(CCC[NH+](CC)CC)OCC	CCOP(=O)(CCCN(CC)CC)OCC	mol1886	CCOP(=O)(CCCN(CC)CC)OCC
9.4	IUPAC digitized pKa	1	0	CCOP(=O)(OCC)OCCC[NH+](CC)CC	CCOP(=O)(OCC)OCCCN(CC)CC	mol5882	CCOP(=O)(OCC)OCCCN(CC)CC
9.39999961853027	QSARToolbox	1	0	CCOP(=O)(OCC)OCCC[NH+](CC)CC	CCOP(=O)(OCC)OCCCN(CC)CC	mol5882	CCOP(=O)(OCC)OCCCN(CC)CC
6.9314	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.8344	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.7429	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.6536	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.5665	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.4835	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.4013	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.3212	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.2441	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.169	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.0959	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
6.46	IUPAC digitized pKa	1	0	OCC(CO)(CO)[NH2+]CC(O)O	OCC(CO)(CO)NCC(O)O	mol5883	OCC(CO)(CO)NCC(O)O
7.83	IUPAC digitized pKa	1	0	OCC[NH2+]C(CO)(CO)CO	OCCNC(CO)(CO)CO	mol2254	OCCNC(CO)(CO)CO
9.75	IUPAC digitized pKa	1	0	C[NH+](C)CC(C)(C)C	CN(C)CC(C)(C)C	mol5884	CN(C)CC(C)(C)C
9.3	IUPAC digitized pKa	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
9.76	Datawarrior	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
9.7600002	OCHEM	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
9.76000022888184	QSARToolbox	1	0	C[NH+](C)CCCO	CN(C)CCCO	mol203	CN(C)CCCO
9.36	IUPAC digitized pKa	1	0	COCCC[NH+](C)C	COCCCN(C)C	mol214	COCCCN(C)C
9.4	OCHEM	1	0	COCCC[NH+](C)C	COCCCN(C)C	mol214	COCCCN(C)C
9.3599997	OCHEM	1	0	COCCC[NH+](C)C	COCCCN(C)C	mol214	COCCCN(C)C
8.26	IUPAC digitized pKa	1	0	CCC(=O)O[C@H](C)C[NH+](C)C	CCC(=O)O[C@H](C)CN(C)C	mol5885	CCC(=O)OC(C)CN(C)C
8.2600002	OCHEM	1	0	CCC(=O)O[C@H](C)C[NH+](C)C	CCC(=O)O[C@H](C)CN(C)C	mol5885	CCC(=O)OC(C)CN(C)C
8.9	IUPAC digitized pKa	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.75	IUPAC digitized pKa	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.4	IUPAC digitized pKa	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.45	IUPAC digitized pKa	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.1	IUPAC digitized pKa	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.8999996	OCHEM	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.89999961853027	QSARToolbox	1	0	CC[NH+](CCO)C[C@H](C)O	CCN(CCO)C[C@H](C)O	mol5886	CCN(CCO)CC(C)O
8.7	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.1	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.15	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
7.8	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
7.7	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.69	Datawarrior	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.6899996	OCHEM	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.69999980926514	QSARToolbox	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol3197	CC(O)CN(C)CCO
8.9	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.6	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.4	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.0	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.8999996	OCHEM	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.89999961853027	QSARToolbox	1	0	CCC[NH+](CCO)C[C@H](C)O	CCCN(CCO)C[C@H](C)O	mol5889	CCCN(CCO)CC(C)O
8.9	IUPAC digitized pKa	1	0	CCC[NH+](CCCO)C[C@@H](C)O	CCCN(CCCO)C[C@@H](C)O	mol5890	CCCN(CCCO)CC(C)O
8.4	IUPAC digitized pKa	1	0	CCC[NH+](CCCO)C[C@@H](C)O	CCCN(CCCO)C[C@@H](C)O	mol5890	CCCN(CCCO)CC(C)O
8.1	IUPAC digitized pKa	1	0	CCC[NH+](CCCO)C[C@@H](C)O	CCCN(CCCO)C[C@@H](C)O	mol5890	CCCN(CCCO)CC(C)O
10.21	IUPAC digitized pKa	1	0	CCC[NH2+]CCNCCNC(C)C,CCCNCC[NH2+]CCNC(C)C,CCCNCCNCC[NH2+]C(C)C	CCCNCCNCCNC(C)C	mol5891	CCCNCCNCCNC(C)C
9.01	IUPAC digitized pKa	2	1	CCC[NH2+]CC[NH2+]CCNC(C)C,CCC[NH2+]CCNCC[NH2+]C(C)C,CCCNCC[NH2+]CC[NH2+]C(C)C	CCC[NH2+]CCNCCNC(C)C,CCCNCC[NH2+]CCNC(C)C,CCCNCCNCC[NH2+]C(C)C	mol5891	CCCNCCNCCNC(C)C
3.92	IUPAC digitized pKa	3	2	CCC[NH2+]CC[NH2+]CC[NH2+]C(C)C	CCC[NH2+]CC[NH2+]CCNC(C)C,CCC[NH2+]CCNCC[NH2+]C(C)C,CCCNCC[NH2+]CC[NH2+]C(C)C	mol5891	CCCNCCNCCNC(C)C
7.28	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)=C(Cl)Cl	NCC(Cl)=C(Cl)Cl	mol2168	NCC(Cl)=C(Cl)Cl
6.72	OCHEM	1	0	[NH3+]CC(Cl)=C(Cl)Cl	NCC(Cl)=C(Cl)Cl	mol2168	NCC(Cl)=C(Cl)Cl
6.71999979019165	QSARToolbox	1	0	[NH3+]CC(Cl)=C(Cl)Cl	NCC(Cl)=C(Cl)Cl	mol2168	NCC(Cl)=C(Cl)Cl
7.97	IUPAC digitized pKa	1	0	C#CC[NH+](CC)CC	C#CCN(CC)CC	mol2491	C#CCN(CC)CC
9.35	IUPAC digitized pKa	1	0	CC(=O)OCCCC[NH+](C)C	CC(=O)OCCCCN(C)C	mol236	CC(=O)OCCCCN(C)C
9.4	OCHEM	1	0	CC(=O)OCCCC[NH+](C)C	CC(=O)OCCCCN(C)C	mol236	CC(=O)OCCCCN(C)C
11.6	IUPAC digitized pKa	1	0	CC(C)[C@](C)(O)C(N)=[NH2+]	CC(C)[C@](C)(O)C(=N)N	mol5892	CC(C)C(C)(O)C(=N)N
13.26	IUPAC digitized pKa	0	-1	CC(C)[C@](C)(O)C(=N)N	CC(C)[C@](C)(O)C(=[N-])N	mol5892	CC(C)C(C)(O)C(=N)N
9.1	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.99	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.89	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.67	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.48	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.29	IUPAC digitized pKa	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
8.77	AttenGpKa training set	1	0	CCCC[NH+](CCO)CCO	CCCCN(CCO)CCO	mol5896	CCCCN(CCO)CCO
10.91	IUPAC digitized pKa	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
10.94	Datawarrior	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
11.01	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
10.96	AttenGpKa training set	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol3214	CCC(C)NC(C)CC
9.6	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
9.0	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
8.5	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
9.6000004	OCHEM	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
9.60000038146973	QSARToolbox	1	0	CC[C@@H](O)C[NH+](C[C@@H](O)CC)C(C)(C)C	CC[C@@H](O)CN(C[C@@H](O)CC)C(C)(C)C	mol5898	CCC(O)CN(CC(O)CC)C(C)(C)C
9.4	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
8.8	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
8.3	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
8.0	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
9.3999996	OCHEM	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
9.39999961853027	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CCO)C(C)(C)C	CC[C@@H](O)CN(CCO)C(C)(C)C	mol5899	CCC(O)CN(CCO)C(C)(C)C
9.5	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	CC[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol5900	CCC(O)CN(CC(C)O)C(C)(C)C
8.9	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	CC[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol5900	CCC(O)CN(CC(C)O)C(C)(C)C
8.4	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	CC[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol5900	CCC(O)CN(CC(C)O)C(C)(C)C
8.3	IUPAC digitized pKa	1	0	CCCC[NH2+][C@@H](C)C#N	CCCCN[C@@H](C)C#N	mol5901	CCCCNC(C)C#N
9.388	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	CC[C@H](N)CN	mol5902	CCC(N)CN
6.399	IUPAC digitized pKa	2	1	CC[C@H]([NH3+])C[NH3+]	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	mol5902	CCC(N)CN
9.38799953460693	QSARToolbox	1	0	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	CC[C@H](N)CN	mol5902	CCC(N)CN
6.39900016784668	QSARToolbox	2	1	CC[C@H]([NH3+])C[NH3+]	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	mol5902	CCC(N)CN
9.38	AttenGpKa training set	1	0	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	CC[C@H](N)CN	mol5902	CCC(N)CN
6.39	AttenGpKa training set	2	1	CC[C@H]([NH3+])C[NH3+]	CC[C@H]([NH3+])CN,CC[C@H](N)C[NH3+]	mol5902	CCC(N)CN
10.5	IUPAC digitized pKa	1	0	C[C@H](N)CC[NH3+],C[C@H]([NH3+])CCN	C[C@H](N)CCN	mol5903	CC(N)CCN
8.42	IUPAC digitized pKa	2	1	C[C@H]([NH3+])CC[NH3+]	C[C@H](N)CC[NH3+],C[C@H]([NH3+])CCN	mol5903	CC(N)CCN
8.72	OCHEM	2	1	C[C@H]([NH3+])CC[NH3+]	C[C@H](N)CC[NH3+],C[C@H]([NH3+])CCN	mol5903	CC(N)CCN
10.2	OCHEM	1	0	C[C@H](N)CC[NH3+],C[C@H]([NH3+])CCN	C[C@H](N)CCN	mol5903	CC(N)CCN
10.08	IUPAC digitized pKa	1	0	CCC([NH3+])(CC)CN,CCC(N)(CC)C[NH3+]	CCC(N)(CC)CN	mol5904	CCC(N)(CC)CN
6.62	IUPAC digitized pKa	2	1	CCC([NH3+])(CC)C[NH3+]	CCC([NH3+])(CC)CN,CCC(N)(CC)C[NH3+]	mol5904	CCC(N)(CC)CN
9.55	IUPAC digitized pKa	1	0	C[NH+](C)CCCCO	CN(C)CCCCO	mol5905	CN(C)CCCCO
9.2	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
8.4	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
8.2	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
9.1999998	OCHEM	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
9.19999980926514	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@@H](O)CN(CC)C[C@@H](O)CC	mol5906	CCC(O)CN(CC)CC(O)CC
9.1	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
8.6	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
8.2	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
9.1000004	OCHEM	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
9.10000038146973	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)CCO	CC[C@@H](O)CN(CC)CCO	mol5907	CCC(O)CN(CC)CCO
9.2	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
8.7	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
8.3	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
9.1999998	OCHEM	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
9.19999980926514	QSARToolbox	1	0	CC[C@@H](O)C[NH+](CC)C[C@H](C)O	CC[C@@H](O)CN(CC)C[C@H](C)O	mol5908	CCC(O)CN(CC)CC(C)O
9.6	IUPAC digitized pKa	1	0	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	CCCCNCCC(N)=NO,CCCC[NH2+]CCC(N)=N[O-]	mol5909	CCCCNCCC(N)=NO
3.75	IUPAC digitized pKa	2	1	CCCC[NH2+]CCC(N)=[NH+]O	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	mol5909	CCCCNCCC(N)=NO
9.6000004	OCHEM	1	0	CCCC[NH2+]CCC(N)=NO,CCCCNCCC(N)=[NH+]O	CCCCNCCC(N)=NO,CCCC[NH2+]CCC(N)=N[O-]	mol5909	CCCCNCCC(N)=NO
9.0	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
8.9	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
8.65	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
8.3	IUPAC digitized pKa	1	0	CC[C@@H](O)C[NH+](C)C[C@@H](O)CC	CC[C@@H](O)CN(C)C[C@@H](O)CC	mol5910	CCC(O)CN(C)CC(O)CC
9.0	IUPAC digitized pKa	1	0	CCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5911	CCCN(CC(O)CC)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5911	CCCN(CC(O)CC)CC(O)CC
8.3	IUPAC digitized pKa	1	0	CCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5911	CCCN(CC(O)CC)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.2	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.3	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.1	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
7.9	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.6999998	OCHEM	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
8.69999980926514	QSARToolbox	1	0	CC[C@H](O)C[NH+](C)CCO	CC[C@H](O)CN(C)CCO	mol5912	CCC(O)CN(C)CCO
9.0	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](O)CC	CCCN(CCO)C[C@H](O)CC	mol5913	CCCN(CCO)CC(O)CC
8.5	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](O)CC	CCCN(CCO)C[C@H](O)CC	mol5913	CCCN(CCO)CC(O)CC
8.1	IUPAC digitized pKa	1	0	CCC[NH+](CCO)C[C@H](O)CC	CCCN(CCO)C[C@H](O)CC	mol5913	CCCN(CCO)CC(O)CC
8.9	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
8.5	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
8.1	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
8.2	IUPAC digitized pKa	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
8.8999996	OCHEM	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
8.89999961853027	QSARToolbox	1	0	CC[C@H](O)C[NH+](C)C[C@H](C)O	CC[C@H](O)CN(C)C[C@H](C)O	mol5914	CCC(O)CN(C)CC(C)O
9.0	IUPAC digitized pKa	1	0	CCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCN(C[C@H](O)CC)C[C@@H](C)O	mol5915	CCCN(CC(C)O)CC(O)CC
8.6	IUPAC digitized pKa	1	0	CCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCN(C[C@H](O)CC)C[C@@H](C)O	mol5915	CCCN(CC(C)O)CC(O)CC
8.2	IUPAC digitized pKa	1	0	CCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCN(C[C@H](O)CC)C[C@@H](C)O	mol5915	CCCN(CC(C)O)CC(O)CC
10.9	IUPAC digitized pKa	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
10.8	Datawarrior	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
10.8000001907349	QSARToolbox	1	0	CCCC[NH2+]C	CCCCNC	mol2000	CCCCNC
8.28	IUPAC digitized pKa	1	0	CC#CC[NH+](C)C	CC#CCN(C)C	mol5917	CC#CCN(C)C
9.1	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
8.6	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
8.2	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
9.1000004	OCHEM	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
9.10000038146973	QSARToolbox	1	0	CCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCN(CCO)C[C@@H](O)CC	mol5919	CCCCCN(CCO)CC(O)CC
9.1	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
8.6	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
8.2	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
9.1000004	OCHEM	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
9.10000038146973	QSARToolbox	1	0	CCCCC[NH+](C[C@H](O)CC)C[C@@H](C)O	CCCCCN(C[C@H](O)CC)C[C@@H](C)O	mol5920	CCCCCN(CC(C)O)CC(O)CC
8.9	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
8.4	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
8.0	IUPAC digitized pKa	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
8.8999996	OCHEM	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
8.89999961853027	QSARToolbox	1	0	CCCCC[NH+](CCO)C[C@H](C)O	CCCCCN(CCO)C[C@H](C)O	mol5921	CCCCCN(CCO)CC(C)O
9.2	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
8.3	IUPAC digitized pKa	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
9.1999998	OCHEM	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
9.19999980926514	QSARToolbox	1	0	CCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5922	CCCCCN(CC(O)CC)CC(O)CC
6.78	IUPAC digitized pKa	1	0	[NH3+]CC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	NCC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	mol5923	NCC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
7.98	IUPAC digitized pKa	1	0	CCC#CC[NH+](C)C	CCC#CCN(C)C	mol5924	CCC#CCN(C)C
8.91	IUPAC digitized pKa	1	0	CC#CC(C)(C)[NH+](C)C	CC#CC(C)(C)N(C)C	mol5925	CC#CC(C)(C)N(C)C
10.54	IUPAC digitized pKa	1	0	CC[C@H](C)C[C@H](C)[NH3+]	CC[C@H](C)C[C@H](C)N	mol5926	CCC(C)CC(C)N
8.6	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
8.2	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
7.7	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
8.6000004	OCHEM	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
8.60000038146973	QSARToolbox	1	0	CCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5927	CCCCCCN(CC(O)CC)CC(O)CC
9.0	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
8.7	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
8.4	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
8.1	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
9.1	Datawarrior	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
9.1000004	OCHEM	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
9.10000038146973	QSARToolbox	1	0	CCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCN(CCO)C[C@H](O)CC	mol5928	CCCCCCN(CCO)CC(O)CC
8.9	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
8.5	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
8.0	IUPAC digitized pKa	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
8.8999996	OCHEM	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
8.89999961853027	QSARToolbox	1	0	CCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5929	CCCCCCN(CC(C)O)CC(O)CC
9.0	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCN(CCO)C[C@H](C)O	mol5930	CCCCCCN(CCO)CC(C)O
8.5	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCN(CCO)C[C@H](C)O	mol5930	CCCCCCN(CCO)CC(C)O
8.1	IUPAC digitized pKa	1	0	CCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCN(CCO)C[C@H](C)O	mol5930	CCCCCCN(CCO)CC(C)O
7.5	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5932	CCCCCCCCN(CC(O)CC)CC(O)CC
7.0	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5932	CCCCCCCCN(CC(O)CC)CC(O)CC
6.6	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5932	CCCCCCCCN(CC(O)CC)CC(O)CC
6.4	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5932	CCCCCCCCN(CC(O)CC)CC(O)CC
8.3	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
7.8	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
7.1	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
6.8	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
8.3000002	OCHEM	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
8.30000019073486	QSARToolbox	1	0	CCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCN(CCO)C[C@H](O)CC	mol5933	CCCCCCCCN(CCO)CC(O)CC
7.7	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
7.65	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
7.3	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
7.2	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
6.95	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
6.8	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
6.5	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
8.1	Datawarrior	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
8.1000004	OCHEM	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
8.10000038146973	QSARToolbox	1	0	CCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5934	CCCCCCCCN(CC(C)O)CC(O)CC
7.95	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.8	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.5	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.2	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.2	Datawarrior	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.1999998	OCHEM	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.19999980926514	QSARToolbox	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
6.6	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
6.1	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
5.4	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
6.5999999	OCHEM	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
6.59999990463257	QSARToolbox	1	0	CCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5936	CCCCCCCCCCN(CC(O)CC)CC(O)CC
7.2	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
6.6	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
6.1	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
5.8	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
7.1999998	OCHEM	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
7.19999980926514	QSARToolbox	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCN(CCO)C[C@H](O)CC	mol5937	CCCCCCCCCCN(CCO)CC(O)CC
6.7	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
6.4	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
5.8	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
6.6999998	OCHEM	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
6.69999980926514	QSARToolbox	1	0	CCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5938	CCCCCCCCCCN(CC(C)O)CC(O)CC
7.5	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
7.0	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
6.6	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
6.5	IUPAC digitized pKa	1	0	CCCCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCCCN(CCO)C[C@H](C)O	mol5939	CCCCCCCCCCN(CCO)CC(C)O
10.63	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCN	mol951	CCCCCCCCCCCCN
10.6	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCN	mol951	CCCCCCCCCCCCN
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.3	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.35	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.5999999	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5940	CCCCCCCCCCCCN(CC(O)CC)CC(O)CC
6.4	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.1	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
5.7	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.5	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.3	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
5.8	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.4000001	OCHEM	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.40000009536743	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCCCCCCCN(CCO)C[C@@H](O)CC	mol5941	CCCCCCCCCCCCN(CCO)CC(O)CC
6.2	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.1	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
4.8	IUPAC digitized pKa	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
6.1999998	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
6.19999980926514	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5942	CCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.7	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.9	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.5	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.1	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
6.1	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
6.0	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.85	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.2	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.8	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.6999998	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.69999980926514	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@H](O)CC	CCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@H](O)CC	mol5943	CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
6.1	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
5.4	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
4.9	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
4.4	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
6.0999999	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
6.09999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](C)O	mol5944	CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC
6.3	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
5.2	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
4.8	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
6.3000002	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
6.30000019073486	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol5945	CCCCCCCCCCCCCCN(CCO)CC(C)O
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.3	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.95	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.9	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.8	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.4	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.5999999	OCHEM	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCN(C[C@H](O)CC)C[C@@H](O)CC	mol5946	CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.6	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.95	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
4.4	IUPAC digitized pKa	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.5999999	OCHEM	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
5.59999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](O)CC)C[C@@H](O)CC	CCCCCCCCCCCCCCCCCCN(C[C@@H](O)CC)C[C@@H](O)CC	mol5947	CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC
9.1	IUPAC digitized pKa	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
9.1000004	OCHEM	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
9.10000038146973	QSARToolbox	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
9.13	AttenGpKa training set	1	0	[NH3+]C1CC1	NC1CC1	mol2563	NC1CC1
8.13	IUPAC digitized pKa	1	0	[NH3+][C@H]1C[C@@H]1c1ccc(Br)cc1	N[C@H]1C[C@@H]1c1ccc(Br)cc1	mol5948	NC1CC1c1ccc(Br)cc1
8.11	IUPAC digitized pKa	1	0	[NH3+][C@H]1C[C@@H]1c1ccc(Cl)cc1	N[C@H]1C[C@@H]1c1ccc(Cl)cc1	mol5949	NC1CC1c1ccc(Cl)cc1
8.25	IUPAC digitized pKa	1	0	[NH3+][C@H]1C[C@@H]1c1ccc(F)cc1	N[C@H]1C[C@@H]1c1ccc(F)cc1	mol5950	NC1CC1c1ccc(F)cc1
8.32	IUPAC digitized pKa	1	0	COc1ccc([C@@H]2C[C@@H]2[NH3+])cc1	COc1ccc([C@@H]2C[C@@H]2N)cc1	mol5951	COc1ccc(C2CC2N)cc1
8.33	IUPAC digitized pKa	1	0	Cc1ccc([C@H]2C[C@@H]2[NH3+])cc1	Cc1ccc([C@H]2C[C@@H]2N)cc1	mol5952	Cc1ccc(C2CC2N)cc1
8.27	IUPAC digitized pKa	1	0	[NH3+][C@@H]1C[C@H]1c1ccccc1	N[C@@H]1C[C@H]1c1ccccc1	mol2489	N[C@@H]1C[C@H]1c1ccccc1
8.5	OCHEM	1	0	[NH3+][C@@H]1C[C@H]1c1ccccc1	N[C@@H]1C[C@H]1c1ccccc1	mol2489	N[C@@H]1C[C@H]1c1ccccc1
8.2	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1C[C@H]1c1ccccc1	N[C@@H]1C[C@H]1c1ccccc1	mol2489	N[C@@H]1C[C@H]1c1ccccc1
10.04	IUPAC digitized pKa	1	0	[NH3+]C1CCC1	NC1CCC1	mol5953	NC1CCC1
10.65	IUPAC digitized pKa	1	0	[NH3+]C1CCCC1	NC1CCCC1	mol1881	NC1CCCC1
10.69	AttenGpKa training set	1	0	[NH3+]C1CCCC1	NC1CCCC1	mol1881	NC1CCCC1
10.41	IUPAC digitized pKa	1	0	NCC[NH2+]CC1CCCC1,[NH3+]CCNCC1CCCC1	NCCNCC1CCCC1	mol5954	NCCNCC1CCCC1
7.3	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CC1CCCC1	NCC[NH2+]CC1CCCC1,[NH3+]CCNCC1CCCC1	mol5954	NCCNCC1CCCC1
10.93	IUPAC digitized pKa	1	0	C1CCC([NH2+]C2CCCC2)C1	C1CCC(NC2CCCC2)C1	mol1449	C1CCC(NC2CCCC2)C1
10.36	IUPAC digitized pKa	1	0	C1CCC(NCC[NH2+]C2CCCC2)C1	C1CCC(NCCNC2CCCC2)C1	mol5955	C1CCC(NCCNC2CCCC2)C1
7.37	IUPAC digitized pKa	2	1	C1CCC([NH2+]CC[NH2+]C2CCCC2)C1	C1CCC(NCC[NH2+]C2CCCC2)C1	mol5955	C1CCC(NCCNC2CCCC2)C1
10.34	IUPAC digitized pKa	1	0	C1CCC(CNCC[NH2+]CC2CCCC2)C1	C1CCC(CNCCNCC2CCCC2)C1	mol5956	C1CCC(CNCCNCC2CCCC2)C1
7.41	IUPAC digitized pKa	2	1	C1CCC(C[NH2+]CC[NH2+]CC2CCCC2)C1	C1CCC(CNCC[NH2+]CC2CCCC2)C1	mol5956	C1CCC(CNCCNCC2CCCC2)C1
10.47	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)CC1CCCC1	CN[C@@H](C)CC1CCCC1	mol5957	CNC(C)CC1CCCC1
10.97	AttenGpKa training set	1	0	C[NH2+][C@@H](C)CC1CCCC1	CN[C@@H](C)CC1CCCC1	mol5957	CNC(C)CC1CCCC1
10.36	IUPAC digitized pKa	1	0	NCC[NH2+]CCC1CCCCC1,[NH3+]CCNCCC1CCCCC1	NCCNCCC1CCCCC1	mol5958	NCCNCCC1CCCCC1
7.3	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCC1CCCCC1	NCC[NH2+]CCC1CCCCC1,[NH3+]CCNCCC1CCCCC1	mol5958	NCCNCCC1CCCCC1
10.47	IUPAC digitized pKa	1	0	[NH3+]CCNCC1CCCCC1,NCC[NH2+]CC1CCCCC1	NCCNCC1CCCCC1	mol5959	NCCNCC1CCCCC1
7.38	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CC1CCCCC1	[NH3+]CCNCC1CCCCC1,NCC[NH2+]CC1CCCCC1	mol5959	NCCNCC1CCCCC1
10.3	IUPAC digitized pKa	1	0	C[C@@H]1CCCC[C@H]1C[NH2+]CCN,C[C@@H]1CCCC[C@H]1CNCC[NH3+]	C[C@@H]1CCCC[C@H]1CNCCN	mol5960	CC1CCCCC1CNCCN
7.25	IUPAC digitized pKa	2	1	C[C@@H]1CCCC[C@H]1C[NH2+]CC[NH3+]	C[C@@H]1CCCC[C@H]1C[NH2+]CCN,C[C@@H]1CCCC[C@H]1CNCC[NH3+]	mol5960	CC1CCCCC1CNCCN
11.25	IUPAC digitized pKa	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
10.4	Organic Oxygen Acids and Nitrogen Bases	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
10.3900003433228	QSARToolbox	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
11.025	AttenGpKa training set	1	0	C1CCC([NH2+]C2CCCCC2)CC1	C1CCC(NC2CCCCC2)CC1	mol1764	C1CCC(NC2CCCCC2)CC1
10.3	IUPAC digitized pKa	1	0	C1CCC(NCC[NH2+]C2CCCCC2)CC1	C1CCC(NCCNC2CCCCC2)CC1	mol5961	C1CCC(NCCNC2CCCCC2)CC1
7.6	IUPAC digitized pKa	2	1	C1CCC([NH2+]CC[NH2+]C2CCCCC2)CC1	C1CCC(NCC[NH2+]C2CCCCC2)CC1	mol5961	C1CCC(NCCNC2CCCCC2)CC1
10.27	IUPAC digitized pKa	1	0	C1CCC(CNCC[NH2+]CC2CCCCC2)CC1	C1CCC(CNCCNCC2CCCCC2)CC1	mol5962	C1CCC(CNCCNCC2CCCCC2)CC1
7.43	IUPAC digitized pKa	2	1	C1CCC(C[NH2+]CC[NH2+]CC2CCCCC2)CC1	C1CCC(CNCC[NH2+]CC2CCCCC2)CC1	mol5962	C1CCC(CNCCNCC2CCCCC2)CC1
6.69	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@@H]1CC[NH+](CC1CCCCC1)C1CCCCC1	CN1CCCC[C@@H]1CC[NH+](CC1CCCCC1)C1CCCCC1,C[NH+]1CCCC[C@@H]1CCN(CC1CCCCC1)C1CCCCC1	mol5963	CN1CCCCC1CCN(CC1CCCCC1)C1CCCCC1
6.1	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@@H]1CC[NH+](CC1CCCCC1)CC1CCCCC1	CN1CCCC[C@@H]1CC[NH+](CC1CCCCC1)CC1CCCCC1,C[NH+]1CCCC[C@@H]1CCN(CC1CCCCC1)CC1CCCCC1	mol5964	CN1CCCCC1CCN(CC1CCCCC1)CC1CCCCC1
6.85	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@H]1CC[NH+](C1CCCCC1)C1CCCCC1	CN1CCCC[C@H]1CC[NH+](C1CCCCC1)C1CCCCC1,C[NH+]1CCCC[C@H]1CCN(C1CCCCC1)C1CCCCC1	mol5965	CN1CCCCC1CCN(C1CCCCC1)C1CCCCC1
10.3	IUPAC digitized pKa	1	0	N[C@@H]1CCC[C@H]([NH3+])C1	N[C@@H]1CCC[C@H](N)C1	mol5966	N[C@@H]1CCC[C@H](N)C1
8.29	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCC[C@H]([NH3+])C1	N[C@@H]1CCC[C@H]([NH3+])C1	mol5966	N[C@@H]1CCC[C@H](N)C1
10.36	IUPAC digitized pKa	1	0	N[C@H]1CCC[C@H]([NH3+])C1	N[C@H]1CCC[C@H](N)C1	mol5967	N[C@H]1CCC[C@H](N)C1
8.54	IUPAC digitized pKa	2	1	[NH3+][C@H]1CCC[C@H]([NH3+])C1	N[C@H]1CCC[C@H]([NH3+])C1	mol5967	N[C@H]1CCC[C@H](N)C1
8.95	IUPAC digitized pKa	1	0	N[C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O	N[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@@H]1O	mol5968	NC1CC(N)C(O)C(O)C1O
7.14	IUPAC digitized pKa	2	1	[NH3+][C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O	N[C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O	mol5968	NC1CC(N)C(O)C(O)C1O
10.52	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)CC1CCCCC1	CN[C@@H](C)CC1CCCCC1	mol3299	CNC(C)CC1CCCCC1
10.47	AttenGpKa training set	1	0	C[NH2+][C@@H](C)CC1CCCCC1	CN[C@@H](C)CC1CCCCC1	mol3299	CNC(C)CC1CCCCC1
10.4	IUPAC digitized pKa	1	0	N[C@@H]1C[C@H](N)C[C@@H]([NH3+])C1	N[C@H]1C[C@H](N)C[C@@H](N)C1	mol5969	N[C@H]1C[C@H](N)C[C@@H](N)C1
8.7	IUPAC digitized pKa	2	1	NC1C[C@H]([NH3+])C[C@@H]([NH3+])C1	N[C@@H]1C[C@H](N)C[C@@H]([NH3+])C1	mol5969	N[C@H]1C[C@H](N)C[C@@H](N)C1
6.9	IUPAC digitized pKa	3	2	[NH3+]C1C[C@H]([NH3+])C[C@@H]([NH3+])C1	NC1C[C@H]([NH3+])C[C@@H]([NH3+])C1	mol5969	N[C@H]1C[C@H](N)C[C@@H](N)C1
8.58	IUPAC digitized pKa	1	0	[NH3+]C12CC(C1)C2	NC12CC(C1)C2	mol5970	NC12CC(C1)C2
9.3	IUPAC digitized pKa	1	0	[NH3+][C@]12CC[C@H](CC1)C2	N[C@]12CC[C@H](CC1)C2	mol5971	NC12CCC(CC1)C2
10.2	IUPAC digitized pKa	1	0	[NH3+][C@]12CC[C@H](CC1)C2	N[C@]12CC[C@H](CC1)C2	mol5971	NC12CCC(CC1)C2
10.19	Datawarrior	1	0	[NH3+][C@]12CC[C@H](CC1)C2	N[C@]12CC[C@H](CC1)C2	mol5971	NC12CCC(CC1)C2
10.71	IUPAC digitized pKa	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.58	IUPAC digitized pKa	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.39	IUPAC digitized pKa	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.25	IUPAC digitized pKa	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.14	IUPAC digitized pKa	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.68	OCHEM	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.8	OCHEM	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.55	Baltruschat ChEMBL	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.63	Baltruschat ChEMBL	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
10.5500001907349	QSARToolbox	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol123	NC12CC3CC(CC(C3)C1)C2
4.5	IUPAC digitized pKa	1	0	[NH3+]c1cc2c3c(cccc3c1)CC2	Nc1cc2c3c(cccc3c1)CC2	mol2165	Nc1cc2c3c(cccc3c1)CC2
4.58	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c3c(cccc13)CC2	Nc1ccc2c3c(cccc13)CC2	mol1450	Nc1ccc2c3c(cccc13)CC2
4.57999992370606	QSARToolbox	1	0	[NH3+]c1ccc2c3c(cccc13)CC2	Nc1ccc2c3c(cccc13)CC2	mol1450	Nc1ccc2c3c(cccc13)CC2
3.56	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
3.55999994277954	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
3.5	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
2.25	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c(N)c1,CC(=O)c1ccc(N)c([NH3+])c1	CC(=O)c1ccc(N)c(N)c1	mol5972	CC(=O)c1ccc(N)c(N)c1
2.2	IUPAC digitized pKa	1	0	CCOc1ccc(NC(C)=[OH+])cc1	CCOc1ccc(NC(C)=O)cc1	mol2203	CCOc1ccc(NC(C)=O)cc1
11.8	OCHEM	0	-1	CCOc1ccc(NC(C)=O)cc1	CCOc1ccc([N-]C(C)=O)cc1	mol2203	CCOc1ccc(NC(C)=O)cc1
3.31	IUPAC digitized pKa	1	0	CC(=O)c1ccc(Sc2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1	mol2532	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1
3.30999994277954	QSARToolbox	1	0	CC(=O)c1ccc(Sc2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1	mol2532	CC(=O)c1ccc(Sc2ccc(N)cc2)cc1
3.69	IUPAC digitized pKa	1	0	Nc1cc(Br)ccc1[NH3+],Nc1ccc(Br)cc1[NH3+]	Nc1ccc(Br)cc1N	mol5975	Nc1ccc(Br)cc1N
3.675	OCHEM	1	0	Nc1cc(Br)ccc1[NH3+],Nc1ccc(Br)cc1[NH3+]	Nc1ccc(Br)cc1N	mol5975	Nc1ccc(Br)cc1N
3.69000005722046	QSARToolbox	1	0	Nc1cc(Br)ccc1[NH3+],Nc1ccc(Br)cc1[NH3+]	Nc1ccc(Br)cc1N	mol5975	Nc1ccc(Br)cc1N
3.49	IUPAC digitized pKa	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
4.84	OCHEM	0	-1	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	Nc1ccc(C(=O)[O-])cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.49000000953674	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
1.71000003814697	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.39000010490417	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
2.5699999332428	QSARToolbox	1	0	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
-1.25999999046326	QSARToolbox	2	1	[NH3+]c1ccc(C(=O)O)cc1[NH3+]	Nc1ccc(C(=O)O)cc1[NH3+],[NH3+]c1ccc(C(=O)[O-])cc1[NH3+],Nc1cc(C(=O)O)ccc1[NH3+]	mol5976	Nc1ccc(C(=O)O)cc1N
4.93	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])ccc1[NH3+],Nc1ccc(C(=O)[O-])cc1[NH3+],Nc1ccc(C(=O)O)cc1N	Nc1ccc(C(=O)[O-])cc1N	mol5976	Nc1ccc(C(=O)O)cc1N
3.83	IUPAC digitized pKa	1	0	Nc1ccc(Cl)cc1[NH3+],Nc1cc(Cl)ccc1[NH3+]	Nc1ccc(Cl)cc1N	mol5977	Nc1ccc(Cl)cc1N
4.3	Datawarrior	1	0	Nc1ccc(Cl)cc1[NH3+],Nc1cc(Cl)ccc1[NH3+]	Nc1ccc(Cl)cc1N	mol5977	Nc1ccc(Cl)cc1N
4.3000002	OCHEM	1	0	Nc1ccc(Cl)cc1[NH3+],Nc1cc(Cl)ccc1[NH3+]	Nc1ccc(Cl)cc1N	mol5977	Nc1ccc(Cl)cc1N
3.75	OCHEM	1	0	Nc1ccc(Cl)cc1[NH3+],Nc1cc(Cl)ccc1[NH3+]	Nc1ccc(Cl)cc1N	mol5977	Nc1ccc(Cl)cc1N
2.93	IUPAC digitized pKa	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
2.805	OCHEM	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
2.9300000667572	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
2.6800000667572	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
1.96000003814697	QSARToolbox	1	0	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	N#Cc1ccc(N)c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
-2.26999998092651	QSARToolbox	2	1	N#Cc1ccc([NH3+])c([NH3+])c1	N#Cc1ccc(N)c([NH3+])c1,N#Cc1ccc([NH3+])c(N)c1	mol5978	N#Cc1ccc(N)c(N)c1
4.82	IUPAC digitized pKa	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
4.77	OCHEM	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
4.82000017166138	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
3.83999991416931	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
4.71999979019165	QSARToolbox	1	0	CCOc1ccc(N)c([NH3+])c1,CCOc1ccc([NH3+])c(N)c1	CCOc1ccc(N)c(N)c1	mol5979	CCOc1ccc(N)c(N)c1
10.02	IUPAC digitized pKa	1	0	C[C@@H](N)c1ccc([NH3+])cc1,C[C@@H]([NH3+])c1ccc(N)cc1	C[C@@H](N)c1ccc(N)cc1	mol5980	CC(N)c1ccc(N)cc1
9.15	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccc(N(C)C)cc1,C[C@H](N)c1ccc([NH+](C)C)cc1	C[C@H](N)c1ccc(N(C)C)cc1	mol5981	CC(N)c1ccc(N(C)C)cc1
4.28	IUPAC digitized pKa	1	0	Nc1cc(F)ccc1[NH3+],Nc1ccc(F)cc1[NH3+]	Nc1ccc(F)cc1N	mol5982	Nc1ccc(F)cc1N
3.68	IUPAC digitized pKa	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.625	OCHEM	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.6800000667572	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.40000009536743	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
3.5699999332428	QSARToolbox	1	0	Nc1cc(I)ccc1[NH3+],Nc1ccc(I)cc1[NH3+]	Nc1ccc(I)cc1N	mol5983	Nc1ccc(I)cc1N
4.83	IUPAC digitized pKa	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
4.795	OCHEM	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
4.82999992370606	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
3.92000007629395	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
4.76000022888184	QSARToolbox	1	0	COc1ccc([NH3+])c(N)c1,COc1ccc(N)c([NH3+])c1	COc1ccc(N)c(N)c1	mol5984	COc1ccc(N)c(N)c1
4.68	IUPAC digitized pKa	1	0	Cc1ccc(N)c([NH3+])c1,Cc1ccc([NH3+])c(N)c1	Cc1ccc(N)c(N)c1	mol5985	Cc1ccc(N)c(N)c1
5.0	Datawarrior	1	0	Cc1ccc(N)c([NH3+])c1,Cc1ccc([NH3+])c(N)c1	Cc1ccc(N)c(N)c1	mol5985	Cc1ccc(N)c(N)c1
0.98	OCHEM	2	1	Cc1ccc([NH3+])c([NH3+])c1	Cc1ccc(N)c([NH3+])c1,Cc1ccc([NH3+])c(N)c1	mol5985	Cc1ccc(N)c(N)c1
4.61	OCHEM	1	0	Cc1ccc(N)c([NH3+])c1,Cc1ccc([NH3+])c(N)c1	Cc1ccc(N)c(N)c1	mol5985	Cc1ccc(N)c(N)c1
-4.1	IUPAC digitized pKa	2	1	[NH3+]c1cccc([N+](=O)[O-])c1[NH3+]	Nc1c([NH3+])cccc1[N+](=O)[O-],Nc1cccc([N+](=O)[O-])c1[NH3+]	mol5986	Nc1cccc([N+](=O)[O-])c1N
4.57000017166138	QSARToolbox	1	0	Nc1c([NH3+])cccc1[N+](=O)[O-],Nc1cccc([N+](=O)[O-])c1[NH3+]	Nc1cccc([N+](=O)[O-])c1N	mol5986	Nc1cccc([N+](=O)[O-])c1N
2.61	IUPAC digitized pKa	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
2.60999989509583	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
1.38999998569489	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
3.17000007629395	QSARToolbox	1	0	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1N	mol5987	Nc1ccc([N+](=O)[O-])cc1N
-2.75	QSARToolbox	2	1	[NH3+]c1ccc([N+](=O)[O-])cc1[NH3+]	Nc1ccc([N+](=O)[O-])cc1[NH3+],Nc1cc([N+](=O)[O-])ccc1[NH3+]	mol5987	Nc1ccc([N+](=O)[O-])cc1N
5.2	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Nc2ccccc2)cc1,Nc1ccc([NH2+]c2ccccc2)cc1	Nc1ccc(Nc2ccccc2)cc1	mol5988	Nc1ccc(Nc2ccccc2)cc1
5.19999980926514	QSARToolbox	1	0	[NH3+]c1ccc(Nc2ccccc2)cc1,Nc1ccc([NH2+]c2ccccc2)cc1	Nc1ccc(Nc2ccccc2)cc1	mol5988	Nc1ccc(Nc2ccccc2)cc1
4.94	IUPAC digitized pKa	1	0	C[NH+](c1ccccc1)c1ccc(N)cc1,CN(c1ccccc1)c1ccc([NH3+])cc1	CN(c1ccccc1)c1ccc(N)cc1	mol5989	CN(c1ccccc1)c1ccc(N)cc1
4.03	IUPAC digitized pKa	1	0	C[NH+](c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1,CN(c1ccc([NH3+])cc1)c1ccc([N+](=O)[O-])cc1	CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1	mol5990	CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1
3.29	IUPAC digitized pKa	1	0	[NH3+]C1([NH3+])C=CC(S(=O)(=O)[O-])=CC1,NC1([NH3+])C=CC(S(=O)(=O)O)=CC1	NC1(N)C=CC(S(=O)(=O)O)=CC1,NC1([NH3+])C=CC(S(=O)(=O)[O-])=CC1	mol5991	NC1(N)C=CC(S(=O)(=O)O)=CC1
4.04	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]c2ccccc2)cc1	c1ccc(CNc2ccccc2)cc1	mol1643	c1ccc(CNc2ccccc2)cc1
4.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cc2ccccc2)cc1	Nc1ccc(Cc2ccccc2)cc1	mol1644	Nc1ccc(Cc2ccccc2)cc1
1.22	IUPAC digitized pKa	2	1	C[NH+]1CCO[C@H](CC[NH+](Cc2ccccc2)c2ccccc2)C1	C[NH+]1CCO[C@H](CCN(Cc2ccccc2)c2ccccc2)C1,CN1CCO[C@H](CC[NH+](Cc2ccccc2)c2ccccc2)C1	mol5992	CN1CCOC(CCN(Cc2ccccc2)c2ccccc2)C1
4.44	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.3	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.2	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
3.99	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
3.8	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.21	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.07	IUPAC digitized pKa	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.11	Datawarrior	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1100001	OCHEM	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.1100001335144	QSARToolbox	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
4.115	AttenGpKa training set	1	0	OCC[NH+](CCO)c1ccccc1	OCCN(CCO)c1ccccc1	mol5995	OCCN(CCO)c1ccccc1
1.6	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)CC(=O)Nc1ccc(Br)cc1	O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,O=C([O-])C[NH+](CC(=O)O)CC(=O)Nc1ccc(Br)cc1	mol5996	O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1
2.2	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,O=C([O-])C[NH+](CC(=O)O)CC(=O)Nc1ccc(Br)cc1	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)Nc1ccc(Br)cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1	mol5996	O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1
5.9	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)Nc1ccc(Br)cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1	O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(Br)cc1	mol5996	O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1
5.81	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccc(Br)cc1	CCN(CC)c1ccc(Br)cc1	mol1645	CCN(CC)c1ccc(Br)cc1
0.52	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Br	Nc1cc([N+](=O)[O-])ccc1Br	mol1647	Nc1cc([N+](=O)[O-])ccc1Br
0.519999980926514	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Br	Nc1cc([N+](=O)[O-])ccc1Br	mol1647	Nc1cc([N+](=O)[O-])ccc1Br
1.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)c([N+](=O)[O-])c1	Nc1ccc(Br)c([N+](=O)[O-])c1	mol1648	Nc1ccc(Br)c([N+](=O)[O-])c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(Br)c([N+](=O)[O-])c1	Nc1ccc(Br)c([N+](=O)[O-])c1	mol1648	Nc1ccc(Br)c([N+](=O)[O-])c1
-1.48	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)ccc1[N+](=O)[O-]	Nc1cc(Br)ccc1[N+](=O)[O-]	mol2205	Nc1cc(Br)ccc1[N+](=O)[O-]
-1.48000001907349	QSARToolbox	1	0	[NH3+]c1cc(Br)ccc1[N+](=O)[O-]	Nc1cc(Br)ccc1[N+](=O)[O-]	mol2205	Nc1cc(Br)ccc1[N+](=O)[O-]
5.44	IUPAC digitized pKa	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.11	Datawarrior	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.12	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.1100001	OCHEM	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.035	OCHEM	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.94999980926514	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.23999977111816	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
5.44000005722046	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
4.90999984741211	QSARToolbox	1	0	CCCC[NH2+]c1ccccc1	CCCCNc1ccccc1	mol988	CCCCNc1ccccc1
3.79	IUPAC digitized pKa	2	1	CCCCc1ccc([NH+](CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	CCCCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	mol6000	CCCCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1
2.88	IUPAC digitized pKa	2	1	CCCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol6002	CCCCN(CC[N+]1(C)CCCCC1)c1ccccc1
3.34	IUPAC digitized pKa	2	1	CC[C@@H](C)[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CC[C@@H](C)N(CC[N+]1(C)CCCCC1)c1ccccc1	mol6003	CCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1
3.44	IUPAC digitized pKa	1	0	CC(C)(C)Sc1ccc([NH3+])cc1	CC(C)(C)Sc1ccc(N)cc1	mol1455	CC(C)(C)Sc1ccc(N)cc1
2.15	IUPAC digitized pKa	1	0	CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1[NH2+]CCO,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1[NH2+]CCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)O)cc1NCCO	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1NCCO,CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1[NH2+]CCO	mol6005	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
5.89	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1NCCO,CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1[NH2+]CCO	CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1NCCO	mol6005	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
2.4	IUPAC digitized pKa	1	0	CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1[NH2+]CCO,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1[NH2+]CCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)O)cc1NCCO	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1NCCO,CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1[NH2+]CCO	mol6005	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
5.95	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,CCOC(=O)c1cc([NH2+]CCO)c(C(=O)[O-])cc1NCCO,CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1[NH2+]CCO	CCOC(=O)c1cc(NCCO)c(C(=O)[O-])cc1NCCO	mol6005	CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO
-9.27	IUPAC digitized pKa	1	0	O=C(O)C[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],O=C([O-])C[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6007	O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3.848	IUPAC digitized pKa	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
3.85	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
3.38	OCHEM	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
3.84800004959106	QSARToolbox	1	0	Cc1cc(Cl)ccc1[NH3+]	Cc1cc(Cl)ccc1N	mol1652	Cc1cc(Cl)ccc1N
-1.21	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
-1.2	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
-1.49	Hunt	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
-1.205	OCHEM	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
-1.43	AttenGpKa training set	1	0	C[NH2+]c1ccc(Cl)cc1[N+](=O)[O-]	CNc1ccc(Cl)cc1[N+](=O)[O-]	mol1002	CNc1ccc(Cl)cc1[N+](=O)[O-]
0.47	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc([NH3+])cc1Cl	CS(=O)(=O)c1ccc(N)cc1Cl	mol1654	CS(=O)(=O)c1ccc(N)cc1Cl
0.469999998807907	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])cc1Cl	CS(=O)(=O)c1ccc(N)cc1Cl	mol1654	CS(=O)(=O)c1ccc(N)cc1Cl
2.56	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])c(Cl)c1	CSc1ccc(N)c(Cl)c1	mol1655	CSc1ccc(N)c(Cl)c1
2.5599999	OCHEM	1	0	CSc1ccc([NH3+])c(Cl)c1	CSc1ccc(N)c(Cl)c1	mol1655	CSc1ccc(N)c(Cl)c1
2.55999994277954	QSARToolbox	1	0	CSc1ccc([NH3+])c(Cl)c1	CSc1ccc(N)c(Cl)c1	mol1655	CSc1ccc(N)c(Cl)c1
3.38	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1Cl	CSc1ccc(N)cc1Cl	mol1656	CSc1ccc(N)cc1Cl
3.3800001	OCHEM	1	0	CSc1ccc([NH3+])cc1Cl	CSc1ccc(N)cc1Cl	mol1656	CSc1ccc(N)cc1Cl
3.38000011444092	QSARToolbox	1	0	CSc1ccc([NH3+])cc1Cl	CSc1ccc(N)cc1Cl	mol1656	CSc1ccc(N)cc1Cl
-0.94	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
-0.939999997615814	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
-0.9	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1Cl	Nc1ccc([N+](=O)[O-])cc1Cl	mol1657	Nc1ccc([N+](=O)[O-])cc1Cl
0.64	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Cl	Nc1cc([N+](=O)[O-])ccc1Cl	mol1658	Nc1cc([N+](=O)[O-])ccc1Cl
0.639999985694885	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1Cl	Nc1cc([N+](=O)[O-])ccc1Cl	mol1658	Nc1cc([N+](=O)[O-])ccc1Cl
0.26	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])c(Cl)c1	Nc1ccc([N+](=O)[O-])c(Cl)c1	mol2206	Nc1ccc([N+](=O)[O-])c(Cl)c1
1.93	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
1.9	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
1.89999997615814	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
2.1	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c([N+](=O)[O-])c1	Nc1ccc(Cl)c([N+](=O)[O-])c1	mol1004	Nc1ccc(Cl)c([N+](=O)[O-])c1
4.5	IUPAC digitized pKa	1	0	N#CCC[NH2+]c1ccccc1	N#CCCNc1ccccc1	mol6013	N#CCCNc1ccccc1
-8.5	IUPAC digitized pKa	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6014	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-7.83	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6014	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
4.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C2CCC2)cc1	Nc1ccc(C2CCC2)cc1	mol1660	Nc1ccc(C2CCC2)cc1
3.8	IUPAC digitized pKa	2	1	CCc1ccc([NH+](CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	CCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	mol6015	CCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1
3.35	IUPAC digitized pKa	2	1	C[N+]1(CC[NH+](c2ccc(F)cc2)C2CCCCC2)CCCCC1	C[N+]1(CCN(c2ccc(F)cc2)C2CCCCC2)CCCCC1	mol6016	C[N+]1(CCN(c2ccc(F)cc2)C2CCCCC2)CCCCC1
3.87	IUPAC digitized pKa	2	1	COc1ccc([NH+](CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	COc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	mol6017	COc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1
2.2	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@@H]1CC[NH+](CC1CCCCC1)c1ccccc1	CN1CCCC[C@@H]1CC[NH+](CC1CCCCC1)c1ccccc1,C[NH+]1CCCC[C@@H]1CCN(CC1CCCCC1)c1ccccc1	mol6018	CN1CCCCC1CCN(CC1CCCCC1)c1ccccc1
3.77	IUPAC digitized pKa	2	1	Cc1ccc([NH+](CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	Cc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1	mol6019	Cc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1
3.36	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@H]1CC[NH+](c1ccccc1)C1CCCCC1	C[NH+]1CCCC[C@H]1CCN(c1ccccc1)C1CCCCC1,CN1CCCC[C@H]1CC[NH+](c1ccccc1)C1CCCCC1	mol6020	CN1CCCCC1CCN(c1ccccc1)C1CCCCC1
4.3	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C1CC1	Nc1ccccc1C1CC1	mol1662	Nc1ccccc1C1CC1
4.9	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C2CC2)cc1	Nc1ccc(C2CC2)cc1	mol1663	Nc1ccc(C2CC2)cc1
2.15	IUPAC digitized pKa	1	0	CC[NH2+]c1cc(C(=O)O)c([NH2+]CC)cc1C(=O)[O-],CCNc1cc(C(=O)O)c([NH2+]CC)cc1C(=O)O	CC[NH2+]c1cc(C(=O)[O-])c([NH2+]CC)cc1C(=O)[O-],CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,CCNc1cc(C(=O)O)c([NH2+]CC)cc1C(=O)[O-],CCNc1cc(C(=O)[O-])c([NH2+]CC)cc1C(=O)O	mol6022	CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O
7.0	IUPAC digitized pKa	-1	-2	CCNc1cc(C(=O)[O-])c([NH2+]CC)cc1C(=O)[O-],CCNc1cc(C(=O)O)c(NCC)cc1C(=O)[O-]	CCNc1cc(C(=O)[O-])c(NCC)cc1C(=O)[O-]	mol6022	CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O
1.4	IUPAC digitized pKa	1	0	O=C(O)c1ccc(C(=O)O)c([NH2+]CCO)c1	O=C(O)c1ccc(C(=O)O)c(NCCO)c1,O=C(O)c1ccc(C(=O)[O-])c([NH2+]CCO)c1,O=C([O-])c1ccc(C(=O)O)c([NH2+]CCO)c1	mol6023	O=C(O)c1ccc(C(=O)O)c(NCCO)c1
3.4	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C(=O)O)c(NCCO)c1,O=C(O)c1ccc(C(=O)[O-])c([NH2+]CCO)c1,O=C([O-])c1ccc(C(=O)O)c([NH2+]CCO)c1	O=C([O-])c1ccc(C(=O)[O-])c([NH2+]CCO)c1,O=C(O)c1ccc(C(=O)[O-])c(NCCO)c1,O=C([O-])c1ccc(C(=O)O)c(NCCO)c1	mol6023	O=C(O)c1ccc(C(=O)O)c(NCCO)c1
4.73	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(C(=O)[O-])c([NH2+]CCO)c1,O=C(O)c1ccc(C(=O)[O-])c(NCCO)c1,O=C([O-])c1ccc(C(=O)O)c(NCCO)c1	O=C([O-])c1ccc(C(=O)[O-])c(NCCO)c1	mol6023	O=C(O)c1ccc(C(=O)O)c(NCCO)c1
1.761	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.76	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.7355	OCHEM	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.7610000371933	QSARToolbox	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.71000003814697	QSARToolbox	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
1.8	AttenGpKa training set	1	0	[NH3+]c1cccc(Cl)c1Cl	Nc1cccc(Cl)c1Cl	mol2536	Nc1cccc(Cl)c1Cl
0.422	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
0.42	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
0.421999990940094	QSARToolbox	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
0.257666667	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cccc1Cl	Nc1c(Cl)cccc1Cl	mol1666	Nc1c(Cl)cccc1Cl
2.968	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
2.97	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
2.985	OCHEM	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
2.96799993515015	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
3.0	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
2.906666667	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(Cl)c1	Nc1ccc(Cl)c(Cl)c1	mol2537	Nc1ccc(Cl)c(Cl)c1
2.579	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.509	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.44	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.371	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.309	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.247	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.19	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.134	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.077	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.017	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
1.961	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.383	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.51	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.37	OCHEM	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.375	OCHEM	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.36999988555908	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.42000007629395	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.206666667	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
6.57	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.52	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.6	Datawarrior	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.56	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.5999999	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.61	OCHEM	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.6100001335144	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.57000017166138	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.51999998092651	QSARToolbox	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
6.72	AttenGpKa training set	1	0	CC[NH+](CC)c1ccccc1	CCN(CC)c1ccccc1	mol2068	CCN(CC)c1ccccc1
7.03	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.18	Datawarrior	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.1799998	OCHEM	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.13	OCHEM	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.13000011444092	QSARToolbox	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.23999977111816	QSARToolbox	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
7.005	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(C)cc1	CCN(CC)c1ccc(C)cc1	mol1026	CCN(CC)c1ccc(C)cc1
1.75	IUPAC digitized pKa	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
1.7	Datawarrior	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
1.70000004768372	QSARToolbox	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1	CCN(CC)c1ccc([N+](=O)[O-])cc1	mol1671	CCN(CC)c1ccc([N+](=O)[O-])cc1
2.569	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.498	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.428	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.368	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.304	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.245	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.19	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.133	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.081	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.026	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
1.978	IUPAC digitized pKa	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.37	OCHEM	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.4	OCHEM	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.4300000667572	QSARToolbox	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
2.36999988555908	QSARToolbox	1	0	[NH3+]c1cc(I)cc(I)c1	Nc1cc(I)cc(I)c1	mol2207	Nc1cc(I)cc(I)c1
8.14	IUPAC digitized pKa	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
6.19	Datawarrior	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
6.1900001	OCHEM	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.37	OCHEM	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.36999988555908	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
8.14000034332275	QSARToolbox	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
7.92	AttenGpKa training set	1	0	CC(C)[NH+](c1ccccc1)C(C)C	CC(C)N(c1ccccc1)C(C)C	mol1027	CC(C)N(c1ccccc1)C(C)C
-2.49	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol6028	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
-2.49000000953674	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol6028	Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
-5.0	IUPAC digitized pKa	1	0	c1ccc([NH+](c2ccccc2)c2ccccc2)cc1	c1ccc(N(c2ccccc2)c2ccccc2)cc1	mol6031	c1ccc(N(c2ccccc2)c2ccccc2)cc1
-3.91	AttenGpKa training set	1	0	c1ccc([NH+](c2ccccc2)c2ccccc2)cc1	c1ccc(N(c2ccccc2)c2ccccc2)cc1	mol6031	c1ccc(N(c2ccccc2)c2ccccc2)cc1
3.79	IUPAC digitized pKa	2	1	CCC(CC)C[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1677	CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1
5.77	IUPAC digitized pKa	1	0	CC[NH+](CCO)c1ccccc1	CCN(CCO)c1ccccc1	mol6035	CCN(CCO)c1ccccc1
-0.61	IUPAC digitized pKa	1	0	CC[NH2+]c1cc(O)ccc1[N+](=O)[O-]	CC[NH2+]c1cc([O-])ccc1[N+](=O)[O-],CCNc1cc(O)ccc1[N+](=O)[O-]	mol6036	CCNc1cc(O)ccc1[N+](=O)[O-]
5.25	IUPAC digitized pKa	1	0	CC[NH2+]c1cccc(C)c1	CCNc1cccc(C)c1	mol2210	CCNc1cccc(C)c1
2.77	IUPAC digitized pKa	2	1	CC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol2211	CCN(CC[N+]1(C)CCCCC1)c1ccccc1
-0.21	IUPAC digitized pKa	1	0	CC[NH2+]c1ccccc1[N+](=O)[O-]	CCNc1ccccc1[N+](=O)[O-]	mol2212	CCNc1ccccc1[N+](=O)[O-]
0.94	IUPAC digitized pKa	1	0	CC[NH2+]c1ccc([N+](=O)[O-])cc1	CCNc1ccc([N+](=O)[O-])cc1	mol2213	CCNc1ccc([N+](=O)[O-])cc1
6.4	IUPAC digitized pKa	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.39	Datawarrior	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.3899999	OCHEM	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.395	OCHEM	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.3899998664856	QSARToolbox	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.40000009536743	QSARToolbox	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
6.34	AttenGpKa training set	1	0	CCC[NH+](CC)c1ccccc1	CCCN(CC)c1ccccc1	mol2080	CCCN(CC)c1ccccc1
1.38	IUPAC digitized pKa	1	0	CCS(=O)(=O)c1ccc([NH3+])cc1	CCS(=O)(=O)c1ccc(N)cc1	mol6037	CCS(=O)(=O)c1ccc(N)cc1
4.0	IUPAC digitized pKa	1	0	CCSc1ccc([NH3+])cc1	CCSc1ccc(N)cc1	mol2214	CCSc1ccc(N)cc1
1.09	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1F	Nc1cc([N+](=O)[O-])ccc1F	mol2215	Nc1cc([N+](=O)[O-])ccc1F
1.89999997615814	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1F	Nc1cc([N+](=O)[O-])ccc1F	mol2215	Nc1cc([N+](=O)[O-])ccc1F
1.36	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1C=O	Nc1ccccc1C=O	mol2216	Nc1ccccc1C=O
1.36000001430511	QSARToolbox	1	0	[NH3+]c1ccccc1C=O	Nc1ccccc1C=O	mol2216	Nc1ccccc1C=O
11.6	IUPAC digitized pKa	0	-1	N=C(N)Nc1ccc(N)cc1	[N-]=C(N)Nc1ccc(N)cc1	mol6039	N=C(N)Nc1ccc(N)cc1
3.21	IUPAC digitized pKa	2	1	CCCCCCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1680	CCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1
3.13	IUPAC digitized pKa	2	1	CCCCCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1681	CCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1
5.35	IUPAC digitized pKa	1	0	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	N=C(CC[NH2+]c1ccccc1)N[O-],[NH2+]=C(CCNc1ccccc1)N[O-],N=C(CCNc1ccccc1)NO	mol6041	N=C(CCNc1ccccc1)NO
2.45	IUPAC digitized pKa	2	1	[NH2+]=C(CC[NH2+]c1ccccc1)NO	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	mol6041	N=C(CCNc1ccccc1)NO
5.35	Datawarrior	2	1	[NH2+]=C(CC[NH2+]c1ccccc1)NO	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	mol6041	N=C(CCNc1ccccc1)NO
5.3499999	OCHEM	2	1	[NH2+]=C(CC[NH2+]c1ccccc1)NO	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	mol6041	N=C(CCNc1ccccc1)NO
2.45000004768372	QSARToolbox	2	1	[NH2+]=C(CC[NH2+]c1ccccc1)NO	N=C(CC[NH2+]c1ccccc1)NO,[NH2+]=C(CCNc1ccccc1)NO,[NH2+]=C(CC[NH2+]c1ccccc1)N[O-]	mol6041	N=C(CCNc1ccccc1)NO
9.52	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1N,CC(C)NC[C@@H](O)c1ccccc1[NH3+]	CC(C)NC[C@@H](O)c1ccccc1N	mol6044	CC(C)NCC(O)c1ccccc1N
3.11	IUPAC digitized pKa	2	1	CC(C)[NH2+]C[C@@H](O)c1ccccc1[NH3+]	CC(C)[NH2+]C[C@@H](O)c1ccccc1N,CC(C)NC[C@@H](O)c1ccccc1[NH3+]	mol6044	CC(C)NCC(O)c1ccccc1N
9.74	IUPAC digitized pKa	1	0	CC(C)NC[C@@H](O)c1ccc([NH3+])cc1,CC(C)[NH2+]C[C@@H](O)c1ccc(N)cc1	CC(C)NC[C@@H](O)c1ccc(N)cc1	mol6045	CC(C)NCC(O)c1ccc(N)cc1
4.03	IUPAC digitized pKa	2	1	CC(C)[NH2+]C[C@@H](O)c1ccc([NH3+])cc1	CC(C)NC[C@@H](O)c1ccc([NH3+])cc1,CC(C)[NH2+]C[C@@H](O)c1ccc(N)cc1	mol6045	CC(C)NCC(O)c1ccc(N)cc1
8.35	IUPAC digitized pKa	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
9.98	IUPAC digitized pKa	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.37	IUPAC digitized pKa	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
9.76	OCHEM	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.15	OCHEM	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
9.8	OCHEM	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.25	OCHEM	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.14999961853027	QSARToolbox	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
9.83	AttenGpKa training set	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
8.46	AttenGpKa training set	1	0	CC(C)NC[C@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	mol132	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
-0.24	IUPAC digitized pKa	1	0	CC(C)[NH2+]c1cc(O)ccc1[N+](=O)[O-]	CC(C)[NH2+]c1cc([O-])ccc1[N+](=O)[O-],CC(C)Nc1cc(O)ccc1[N+](=O)[O-]	mol6046	CC(C)Nc1cc(O)ccc1[N+](=O)[O-]
-0.94	IUPAC digitized pKa	1	0	C[NH2+]c1cc(O)ccc1[N+](=O)[O-]	CNc1cc(O)ccc1[N+](=O)[O-],C[NH2+]c1cc([O-])ccc1[N+](=O)[O-]	mol6047	CNc1cc(O)ccc1[N+](=O)[O-]
-0.55	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)ccc1[N+](=O)[O-]	[NH3+]c1cc([O-])ccc1[N+](=O)[O-],Nc1cc(O)ccc1[N+](=O)[O-]	mol6050	Nc1cc(O)ccc1[N+](=O)[O-]
-0.550000011920929	QSARToolbox	1	0	[NH3+]c1cc(O)ccc1[N+](=O)[O-]	[NH3+]c1cc([O-])ccc1[N+](=O)[O-],Nc1cc(O)ccc1[N+](=O)[O-]	mol6050	Nc1cc(O)ccc1[N+](=O)[O-]
-0.61	AttenGpKa training set	1	0	[NH3+]c1cc(O)ccc1[N+](=O)[O-]	[NH3+]c1cc([O-])ccc1[N+](=O)[O-],Nc1cc(O)ccc1[N+](=O)[O-]	mol6050	Nc1cc(O)ccc1[N+](=O)[O-]
2.45	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])c(I)c1	CSc1ccc(N)c(I)c1	mol1682	CSc1ccc(N)c(I)c1
2.45000004768372	QSARToolbox	1	0	CSc1ccc([NH3+])c(I)c1	CSc1ccc(N)c(I)c1	mol1682	CSc1ccc(N)c(I)c1
3.44	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1I	CSc1ccc(N)cc1I	mol1683	CSc1ccc(N)cc1I
3.4400001	OCHEM	1	0	CSc1ccc([NH3+])cc1I	CSc1ccc(N)cc1I	mol1683	CSc1ccc(N)cc1I
3.44000005722046	QSARToolbox	1	0	CSc1ccc([NH3+])cc1I	CSc1ccc(N)cc1I	mol1683	CSc1ccc(N)cc1I
3.02	IUPAC digitized pKa	2	1	CC(C)C[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CC(C)CN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1685	CC(C)CN(CC[N+]1(C)CCCCC1)c1ccccc1
3.06	IUPAC digitized pKa	2	1	CC(C)CC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CC(C)CCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1686	CC(C)CCN(CC[N+]1(C)CCCCC1)c1ccccc1
5.3	IUPAC digitized pKa	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.67	Datawarrior	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.5	OCHEM	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.64	OCHEM	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.6700001	OCHEM	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.77	OCHEM	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.76999998092651	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.30000019073486	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
5.40000009536743	QSARToolbox	1	0	CC(C)[NH2+]c1ccccc1	CC(C)Nc1ccccc1	mol1059	CC(C)Nc1ccccc1
4.85	IUPAC digitized pKa	1	0	CC(C)c1ccc([NH3+])cc1	CC(C)c1ccc(N)cc1	mol1687	CC(C)c1ccc(N)cc1
4.84999990463257	QSARToolbox	1	0	CC(C)c1ccc([NH3+])cc1	CC(C)c1ccc(N)cc1	mol1687	CC(C)c1ccc(N)cc1
3.26	IUPAC digitized pKa	2	1	CC(C)[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1	mol1688	CC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1
0.09	IUPAC digitized pKa	1	0	CC(C)[NH2+]c1ccccc1[N+](=O)[O-]	CC(C)Nc1ccccc1[N+](=O)[O-]	mol2217	CC(C)Nc1ccccc1[N+](=O)[O-]
1.32	IUPAC digitized pKa	1	0	CC(C)[NH2+]c1ccc([N+](=O)[O-])cc1	CC(C)Nc1ccc([N+](=O)[O-])cc1	mol1689	CC(C)Nc1ccc([N+](=O)[O-])cc1
1.4	IUPAC digitized pKa	1	0	CC(C)S(=O)(=O)c1ccc([NH3+])cc1	CC(C)S(=O)(=O)c1ccc(N)cc1	mol1690	CC(C)S(=O)(=O)c1ccc(N)cc1
1.39999997615814	QSARToolbox	1	0	CC(C)S(=O)(=O)c1ccc([NH3+])cc1	CC(C)S(=O)(=O)c1ccc(N)cc1	mol1690	CC(C)S(=O)(=O)c1ccc(N)cc1
3.89	IUPAC digitized pKa	1	0	CC(C)Sc1ccc([NH3+])cc1	CC(C)Sc1ccc(N)cc1	mol1691	CC(C)Sc1ccc(N)cc1
3.89000010490417	QSARToolbox	1	0	CC(C)Sc1ccc([NH3+])cc1	CC(C)Sc1ccc(N)cc1	mol1691	CC(C)Sc1ccc(N)cc1
2.91	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1S	[NH3+]c1ccccc1[S-],Nc1ccccc1S	mol444	Nc1ccccc1S
6.22	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
3.0	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1S	[NH3+]c1ccccc1[S-],Nc1ccccc1S	mol444	Nc1ccccc1S
6.59	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.5	IUPAC digitized pKa	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
7.9	OCHEM	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.59000015258789	QSARToolbox	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
2.95	AttenGpKa training set	1	0	[NH3+]c1ccccc1S	[NH3+]c1ccccc1[S-],Nc1ccccc1S	mol444	Nc1ccccc1S
6.245	AttenGpKa training set	0	-1	[NH3+]c1ccccc1[S-],Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
2.49	IUPAC digitized pKa	1	0	COc1ccc([N+](=O)[O-])cc1[NH3+]	COc1ccc([N+](=O)[O-])cc1N	mol1693	COc1ccc([N+](=O)[O-])cc1N
2.49000000953674	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])cc1[NH3+]	COc1ccc([N+](=O)[O-])cc1N	mol1693	COc1ccc([N+](=O)[O-])cc1N
3.36	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cc1[N+](=O)[O-]	COc1ccc(N)cc1[N+](=O)[O-]	mol1695	COc1ccc(N)cc1[N+](=O)[O-]
3.35999989509583	QSARToolbox	1	0	COc1ccc([NH3+])cc1[N+](=O)[O-]	COc1ccc(N)cc1[N+](=O)[O-]	mol1695	COc1ccc(N)cc1[N+](=O)[O-]
-0.72	IUPAC digitized pKa	1	0	COc1ccc([N+](=O)[O-])c([NH3+])c1	COc1ccc([N+](=O)[O-])c(N)c1	mol1696	COc1ccc([N+](=O)[O-])c(N)c1
-0.72000002861023	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c([NH3+])c1	COc1ccc([N+](=O)[O-])c(N)c1	mol1696	COc1ccc([N+](=O)[O-])c(N)c1
3.94	IUPAC digitized pKa	1	0	COc1ccc(Sc2ccc([NH3+])cc2)cc1	COc1ccc(Sc2ccc(N)cc2)cc1	mol1697	COc1ccc(Sc2ccc(N)cc2)cc1
-4.74	IUPAC digitized pKa	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6053	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.855	AttenGpKa training set	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6053	CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.31	IUPAC digitized pKa	1	0	C[NH+](c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6055	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.19	AttenGpKa training set	1	0	C[NH+](c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6055	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.61	IUPAC digitized pKa	2	1	C[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1698	CN(CC[N+]1(C)CCCCC1)c1ccccc1
-1.5	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@H]1CC[NH+](c1ccccc1)c1ccccc1	CN1CCCC[C@H]1CC[NH+](c1ccccc1)c1ccccc1,C[NH+]1CCCC[C@H]1CCN(c1ccccc1)c1ccccc1	mol6056	CN1CCCCC1CCN(c1ccccc1)c1ccccc1
-0.62	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1[N+](=O)[O-]	CNc1ccccc1[N+](=O)[O-]	mol2218	CNc1ccccc1[N+](=O)[O-]
-0.492	AttenGpKa training set	1	0	C[NH2+]c1ccccc1[N+](=O)[O-]	CNc1ccccc1[N+](=O)[O-]	mol2218	CNc1ccccc1[N+](=O)[O-]
0.55	IUPAC digitized pKa	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1	CNc1ccc([N+](=O)[O-])cc1	mol1701	CNc1ccc([N+](=O)[O-])cc1
0.605	AttenGpKa training set	1	0	C[NH2+]c1ccc([N+](=O)[O-])cc1	CNc1ccc([N+](=O)[O-])cc1	mol1701	CNc1ccc([N+](=O)[O-])cc1
2.345	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.32	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.3	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.35	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.34500002861023	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.3199999332428	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.29999995231628	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
2.31	AttenGpKa training set	1	0	Cc1ccc([N+](=O)[O-])cc1[NH3+]	Cc1ccc([N+](=O)[O-])cc1N	mol1702	Cc1ccc([N+](=O)[O-])cc1N
0.403	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.45	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
3.03	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.3965	OCHEM	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.430000007152557	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.389999985694885	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.449999988079071	QSARToolbox	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
0.33	AttenGpKa training set	1	0	Cc1ccc([NH3+])c([N+](=O)[O-])c1	Cc1ccc(N)c([N+](=O)[O-])c1	mol2539	Cc1ccc(N)c([N+](=O)[O-])c1
-0.09	IUPAC digitized pKa	1	0	Cc1ccc([N+](=O)[O-])c([NH3+])c1	Cc1ccc([N+](=O)[O-])c(N)c1	mol2540	Cc1ccc([N+](=O)[O-])c(N)c1
-0.899999976158142	QSARToolbox	1	0	Cc1ccc([N+](=O)[O-])c([NH3+])c1	Cc1ccc([N+](=O)[O-])c(N)c1	mol2540	Cc1ccc([N+](=O)[O-])c(N)c1
-0.71	IUPAC digitized pKa	1	0	Cc1cccc([N+](=O)[O-])c1[NH3+]	Cc1cccc([N+](=O)[O-])c1N	mol2541	Cc1cccc([N+](=O)[O-])c1N
-0.709999978542328	QSARToolbox	1	0	Cc1cccc([N+](=O)[O-])c1[NH3+]	Cc1cccc([N+](=O)[O-])c1N	mol2541	Cc1cccc([N+](=O)[O-])c1N
-0.69	AttenGpKa training set	1	0	Cc1cccc([N+](=O)[O-])c1[NH3+]	Cc1cccc([N+](=O)[O-])c1N	mol2541	Cc1cccc([N+](=O)[O-])c1N
3.32	IUPAC digitized pKa	2	1	CCCCCCCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1704	CCCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1
2.96	IUPAC digitized pKa	2	1	CCCCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1705	CCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1
3.42	IUPAC digitized pKa	2	1	CCC[C@@H](C)[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCC[C@@H](C)N(CC[N+]1(C)CCCCC1)c1ccccc1	mol6058	CCCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1
2.82	IUPAC digitized pKa	2	1	CCC[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCCN(CC[N+]1(C)CCCCC1)c1ccccc1	mol1707	CCCN(CC[N+]1(C)CCCCC1)c1ccccc1
3.45	IUPAC digitized pKa	1	0	CSc1ccccc1[NH3+]	CSc1ccccc1N	mol1708	CSc1ccccc1N
3.45000004768372	QSARToolbox	1	0	CSc1ccccc1[NH3+]	CSc1ccccc1N	mol1708	CSc1ccccc1N
-8.56	IUPAC digitized pKa	1	0	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([NH3+])c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]	mol6061	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
-8.08	OCHEM	1	0	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([NH3+])c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]	mol6061	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
-9.365	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([NH3+])c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]	mol6061	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
3.2	IUPAC digitized pKa	1	0	c1ccc(N[NH+]2CCOCC2)cc1,c1ccc([NH2+]N2CCOCC2)cc1	c1ccc(NN2CCOCC2)cc1	mol6062	c1ccc(NN2CCOCC2)cc1
4.45	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(C[NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(CNc2ccccc2)cc1	mol6063	O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
4.38	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(N[NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(NNc2ccccc2)cc1	mol6064	O=[N+]([O-])c1ccc(NNc2ccccc2)cc1
1.65	IUPAC digitized pKa	1	0	NS(=O)(=O)c1ccc([NH2+]c2cccc([N+](=O)[O-])c2)cc1,[NH3+]S(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1	NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1	mol6065	NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1
2.99	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(S[NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(SNc2ccccc2)cc1	mol6066	O=[N+]([O-])c1ccc(SNc2ccccc2)cc1
-0.28	IUPAC digitized pKa	1	0	[NH3+][C@@]1(F)C=C(F)C(F)=C(F)[C@@H]1F	N[C@@]1(F)C=C(F)C(F)=C(F)[C@@H]1F	mol6068	NC1(F)C=C(F)C(F)=C(F)C1F
3.24	IUPAC digitized pKa	1	0	[NH3+]c1cccc(OC(F)(F)C(F)(F)F)c1	Nc1cccc(OC(F)(F)C(F)(F)F)c1	mol2220	Nc1cccc(OC(F)(F)C(F)(F)F)c1
3.24000000953674	QSARToolbox	1	0	[NH3+]c1cccc(OC(F)(F)C(F)(F)F)c1	Nc1cccc(OC(F)(F)C(F)(F)F)c1	mol2220	Nc1cccc(OC(F)(F)C(F)(F)F)c1
3.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(OC(F)(F)C(F)(F)F)cc1	Nc1ccc(OC(F)(F)C(F)(F)F)cc1	mol2543	Nc1ccc(OC(F)(F)C(F)(F)F)cc1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)C(F)(F)F)cc1	Nc1ccc(OC(F)(F)C(F)(F)F)cc1	mol2543	Nc1ccc(OC(F)(F)C(F)(F)F)cc1
2.82	IUPAC digitized pKa	1	0	[NH3+]c1cccc(S(F)(F)(F)(F)F)c1	Nc1cccc(S(F)(F)(F)(F)F)c1	mol6069	Nc1cccc(S(F)(F)(F)(F)F)c1
2.8199999332428	QSARToolbox	1	0	[NH3+]c1cccc(S(F)(F)(F)(F)F)c1	Nc1cccc(S(F)(F)(F)(F)F)c1	mol6069	Nc1cccc(S(F)(F)(F)(F)F)c1
2.88	AttenGpKa training set	1	0	[NH3+]c1cccc(S(F)(F)(F)(F)F)c1	Nc1cccc(S(F)(F)(F)(F)F)c1	mol6069	Nc1cccc(S(F)(F)(F)(F)F)c1
2.17	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(F)(F)(F)(F)F)cc1	Nc1ccc(S(F)(F)(F)(F)F)cc1	mol6070	Nc1ccc(S(F)(F)(F)(F)F)cc1
2.37	AttenGpKa training set	1	0	[NH3+]c1ccc(S(F)(F)(F)(F)F)cc1	Nc1ccc(S(F)(F)(F)(F)F)cc1	mol6070	Nc1ccc(S(F)(F)(F)(F)F)cc1
4.84	IUPAC digitized pKa	1	0	Cc1cc(C)c([NH+](C)C)c(C)c1	Cc1cc(C)c(N(C)C)c(C)c1	mol1714	Cc1cc(C)c(N(C)C)c(C)c1
4.18	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C=Cc2ccccc2)cc1	Nc1ccc(C=Cc2ccccc2)cc1	mol6071	Nc1ccc(C=Cc2ccccc2)cc1
2.5	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Sc1ccccc1	Nc1ccccc1Sc1ccccc1	mol1716	Nc1ccccc1Sc1ccccc1
3.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Sc2ccccc2)cc1	Nc1ccc(Sc2ccccc2)cc1	mol2221	Nc1ccc(Sc2ccccc2)cc1
3.38	IUPAC digitized pKa	1	0	[NH3+]c1cccc(OC(F)(F)C(F)F)c1	Nc1cccc(OC(F)(F)C(F)F)c1	mol1717	Nc1cccc(OC(F)(F)C(F)F)c1
3.38000011444092	QSARToolbox	1	0	[NH3+]c1cccc(OC(F)(F)C(F)F)c1	Nc1cccc(OC(F)(F)C(F)F)c1	mol1717	Nc1cccc(OC(F)(F)C(F)F)c1
3.98	IUPAC digitized pKa	1	0	[NH3+]c1ccc(OC(F)(F)C(F)F)cc1	Nc1ccc(OC(F)(F)C(F)F)cc1	mol1718	Nc1ccc(OC(F)(F)C(F)F)cc1
3.98000001907349	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)C(F)F)cc1	Nc1ccc(OC(F)(F)C(F)F)cc1	mol1718	Nc1ccc(OC(F)(F)C(F)F)cc1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(SC(F)(F)C(F)F)c1	Nc1cccc(SC(F)(F)C(F)F)c1	mol1719	Nc1cccc(SC(F)(F)C(F)F)c1
3.39000010490417	QSARToolbox	1	0	[NH3+]c1cccc(SC(F)(F)C(F)F)c1	Nc1cccc(SC(F)(F)C(F)F)c1	mol1719	Nc1cccc(SC(F)(F)C(F)F)c1
2.87	IUPAC digitized pKa	1	0	[NH3+]c1ccc(SC(F)(F)C(F)F)cc1	Nc1ccc(SC(F)(F)C(F)F)cc1	mol1720	Nc1ccc(SC(F)(F)C(F)F)cc1
2.86999988555908	QSARToolbox	1	0	[NH3+]c1ccc(SC(F)(F)C(F)F)cc1	Nc1ccc(SC(F)(F)C(F)F)cc1	mol1720	Nc1ccc(SC(F)(F)C(F)F)cc1
5.28	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)C)c(C)c1	Cc1ccc(N(C)C)c(C)c1	mol2222	Cc1ccc(N(C)C)c(C)c1
4.62	IUPAC digitized pKa	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.85	Datawarrior	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.8499999	OCHEM	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
4.3	Hunt	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.56	OCHEM	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.84999990463257	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.82000017166138	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.30000019073486	QSARToolbox	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.98	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH+](C)C	Cc1cccc(C)c1N(C)C	mol1089	Cc1cccc(C)c1N(C)C
5.47	IUPAC digitized pKa	1	0	C[NH2+]c1c(C)cc(C)cc1C	CNc1c(C)cc(C)cc1C	mol1721	CNc1c(C)cc(C)cc1C
2.44	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1OC(F)(F)F	Nc1ccccc1OC(F)(F)F	mol1725	Nc1ccccc1OC(F)(F)F
2.44000005722046	QSARToolbox	1	0	[NH3+]c1ccccc1OC(F)(F)F	Nc1ccccc1OC(F)(F)F	mol1725	Nc1ccccc1OC(F)(F)F
3.25	IUPAC digitized pKa	1	0	[NH3+]c1cccc(OC(F)(F)F)c1	Nc1cccc(OC(F)(F)F)c1	mol1724	Nc1cccc(OC(F)(F)F)c1
3.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc(OC(F)(F)F)cc1	Nc1ccc(OC(F)(F)F)cc1	mol1726	Nc1ccc(OC(F)(F)F)cc1
3.8199999332428	QSARToolbox	1	0	[NH3+]c1ccc(OC(F)(F)F)cc1	Nc1ccc(OC(F)(F)F)cc1	mol1726	Nc1ccc(OC(F)(F)F)cc1
3.83	AttenGpKa training set	1	0	[NH3+]c1ccc(OC(F)(F)F)cc1	Nc1ccc(OC(F)(F)F)cc1	mol1726	Nc1ccc(OC(F)(F)F)cc1
1.79	IUPAC digitized pKa	1	0	[NH3+]c1cccc(S(=O)(=O)C(F)(F)F)c1	Nc1cccc(S(=O)(=O)C(F)(F)F)c1	mol1727	Nc1cccc(S(=O)(=O)C(F)(F)F)c1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1cccc(S(=O)(=O)C(F)(F)F)c1	Nc1cccc(S(=O)(=O)C(F)(F)F)c1	mol1727	Nc1cccc(S(=O)(=O)C(F)(F)F)c1
1.8	AttenGpKa training set	1	0	[NH3+]c1cccc(S(=O)(=O)C(F)(F)F)c1	Nc1cccc(S(=O)(=O)C(F)(F)F)c1	mol1727	Nc1cccc(S(=O)(=O)C(F)(F)F)c1
3.3	IUPAC digitized pKa	1	0	[NH3+]c1cccc(SC(F)(F)F)c1	Nc1cccc(SC(F)(F)F)c1	mol1728	Nc1cccc(SC(F)(F)F)c1
3.29999995231628	QSARToolbox	1	0	[NH3+]c1cccc(SC(F)(F)F)c1	Nc1cccc(SC(F)(F)F)c1	mol1728	Nc1cccc(SC(F)(F)F)c1
2.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(SC(F)(F)F)cc1	Nc1ccc(SC(F)(F)F)cc1	mol1729	Nc1ccc(SC(F)(F)F)cc1
4.56	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(C)cc1C	CNc1ccc(C)cc1C	mol1730	CNc1ccc(C)cc1C
1.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
1.51	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
1.46	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
1.33	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
1.27	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
1.26999998092651	QSARToolbox	1	0	[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1	mol1900	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
4.49	IUPAC digitized pKa	2	1	CN(C)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1,C[NH+](C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1	CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1	mol6075	CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1
2.11	IUPAC digitized pKa	2	1	C[N+](C)(C)c1ccc(C=[NH+]c2ccc(N(O)O)cc2)cc1,C[N+](C)(C)c1ccc(C=Nc2ccc([NH+](O)O)cc2)cc1	C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1,C[N+](C)(C)c1ccc(C=[NH+]c2ccc(N([O-])O)cc2)cc1	mol6076	C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1
9.1	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1,C[N+](C)(C)c1ccc(C=[NH+]c2ccc(N([O-])O)cc2)cc1	C[N+](C)(C)c1ccc(C=Nc2ccc(N([O-])O)cc2)cc1,C[N+](C)(C)c1ccc(C=[NH+]c2ccc(N([O-])[O-])cc2)cc1	mol6076	C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1
1.93	IUPAC digitized pKa	3	2	CO[NH+](OC)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1	CON(OC)c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1,CO[NH+](OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1	mol6077	CON(OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1
1.85	IUPAC digitized pKa	3	2	C[NH2+]c1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1	CNc1ccc([NH+]=Cc2ccc([N+](C)(C)C)cc2)cc1,C[NH2+]c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1	mol6078	CNc1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1
9.5	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc([C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc([C@@H](O)CNC(C)C)cc1	mol6081	CC(=O)Nc1ccc(C(O)CNC(C)C)cc1
11.57	IUPAC digitized pKa	1	0	NC(=[NH2+])Cc1ccccc1	N=C(N)Cc1ccccc1	mol6082	N=C(N)Cc1ccccc1
11.87	OCHEM	1	0	NC(=[NH2+])Cc1ccccc1	N=C(N)Cc1ccccc1	mol6082	N=C(N)Cc1ccccc1
9.45	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])c1ccccc1	CCC[C@H](N)c1ccccc1	mol6083	CCCC(N)c1ccccc1
9.62	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])c1ccc(C)cc1	CCC[C@H](N)c1ccc(C)cc1	mol6084	CCCC(N)c1ccc(C)cc1
8.87	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1cccc(Br)c1	C[C@H](N)c1cccc(Br)c1	mol6085	CC(N)c1cccc(Br)c1
8.95	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccc(Br)cc1	C[C@H](N)c1ccc(Br)cc1	mol6086	CC(N)c1ccc(Br)cc1
9.45	IUPAC digitized pKa	1	0	CCCCOc1ccc([C@H](C)[NH3+])cc1	CCCCOc1ccc([C@H](C)N)cc1	mol6087	CCCCOc1ccc(C(C)N)cc1
8.8	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])c1ccccc1Cl	C[C@@H](N)c1ccccc1Cl	mol6088	CC(N)c1ccccc1Cl
9.1	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccc(Cl)cc1	C[C@H](N)c1ccc(Cl)cc1	mol6089	CC(N)c1ccc(Cl)cc1
8.91	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1O	NCCc1ccc(O)cc1O,[NH3+]CCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1O	mol6090	NCCc1ccc(O)cc1O
11.7	IUPAC digitized pKa	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
10.8	IUPAC digitized pKa	0	-1	NCCc1ccc(O)cc1O,[NH3+]CCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1O	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
10.8	AttenGpKa training set	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
9.22	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1ccc(F)cc1	C[C@H](N)c1ccc(F)cc1	mol6091	CC(N)c1ccc(F)cc1
9.52	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
10.75	IUPAC digitized pKa	0	-1	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	NCCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.19	IUPAC digitized pKa	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.1899996	OCHEM	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.1899995803833	QSARToolbox	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.355	AttenGpKa training set	1	0	[NH3+]CCc1ccccc1O	NCCc1ccccc1O,[NH3+]CCc1ccccc1[O-]	mol6092	NCCc1ccccc1O
9.58	IUPAC digitized pKa	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
10.5	IUPAC digitized pKa	0	-1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	NCCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.27	IUPAC digitized pKa	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.2700005	OCHEM	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.27000045776367	QSARToolbox	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.515	AttenGpKa training set	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
10.54	AttenGpKa training set	0	-1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	NCCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.42	IUPAC digitized pKa	1	0	CC(C)c1ccc([C@H](C)[NH3+])cc1	CC(C)c1ccc([C@H](C)N)cc1	mol6094	CC(C)c1ccc(C(C)N)cc1
10.2	IUPAC digitized pKa	1	0	COc1ccccc1CC[NH3+]	COc1ccccc1CCN	mol6095	COc1ccccc1CCN
9.89	IUPAC digitized pKa	1	0	COc1cccc(CC[NH3+])c1	COc1cccc(CCN)c1	mol6096	COc1cccc(CCN)c1
9.47	IUPAC digitized pKa	1	0	COc1ccc([C@@H](C)[NH3+])cc1	COc1ccc([C@@H](C)N)cc1	mol6097	COc1ccc(C(C)N)cc1
9.41	IUPAC digitized pKa	1	0	Cc1cccc([C@H](C)[NH3+])c1	Cc1cccc([C@H](C)N)c1	mol6098	Cc1cccc(C(C)N)c1
9.45	IUPAC digitized pKa	1	0	Cc1ccc([C@H](C)[NH3+])cc1	Cc1ccc([C@H](C)N)cc1	mol6099	Cc1ccc(C(C)N)cc1
8.56	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	C[C@H](N)c1cccc([N+](=O)[O-])c1	mol6100	CC(N)c1cccc([N+](=O)[O-])c1
8.5	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	C[C@@H](N)c1ccc([N+](=O)[O-])cc1	mol6101	CC(N)c1ccc([N+](=O)[O-])cc1
9.45	IUPAC digitized pKa	1	0	CCCc1ccc([C@@H](C)[NH3+])cc1	CCCc1ccc([C@@H](C)N)cc1	mol6102	CCCc1ccc(C(C)N)cc1
8.77	IUPAC digitized pKa	1	0	C[C@H]([NH3+])c1cccc(C(F)(F)F)c1	C[C@H](N)c1cccc(C(F)(F)F)c1	mol6103	CC(N)c1cccc(C(F)(F)F)c1
8.87	IUPAC digitized pKa	1	0	CCCCC[C@@H]([NH3+])c1ccccc1	CCCCC[C@@H](N)c1ccccc1	mol6104	CCCCCC(N)c1ccccc1
8.78	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](O)c1ccc(Cl)c(Cl)c1	NC[C@@H](O)c1ccc(Cl)c(Cl)c1	mol6105	NCC(O)c1ccc(Cl)c(Cl)c1
9.18	IUPAC digitized pKa	1	0	COc1ccc([C@@H](O)C[NH3+])cc1OC	COc1ccc([C@@H](O)CN)cc1OC	mol6106	COc1ccc(C(O)CN)cc1OC
9.42	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccccc1[O-],NC[C@H](O)c1ccccc1O	NC[C@H](O)c1ccccc1[O-]	mol6107	NCC(O)c1ccccc1O
9.9	IUPAC digitized pKa	0	-1	[NH3+]C[C@H](O)c1ccccc1[O-],NC[C@H](O)c1ccccc1O	NC[C@H](O)c1ccccc1[O-]	mol6107	NCC(O)c1ccccc1O
9.54	IUPAC digitized pKa	0	-1	COc1cc([C@H](O)CN)ccc1O,COc1cc([C@H](O)C[NH3+])ccc1[O-]	COc1cc([C@H](O)CN)ccc1[O-]	mol6108	COc1cc(C(O)CN)ccc1O
9.56	IUPAC digitized pKa	0	-1	COc1cc([C@H](O)CN)ccc1O,COc1cc([C@H](O)C[NH3+])ccc1[O-]	COc1cc([C@H](O)CN)ccc1[O-]	mol6108	COc1cc(C(O)CN)ccc1O
9.18	IUPAC digitized pKa	1	0	COc1cccc(OC)c1C[C@H]([NH3+])CO	COc1cccc(OC)c1C[C@H](N)CO	mol6109	COc1cccc(OC)c1CC(N)CO
9.47	IUPAC digitized pKa	1	0	CC(C)C[C@H]([NH3+])c1ccccc1	CC(C)C[C@H](N)c1ccccc1	mol6110	CC(C)CC(N)c1ccccc1
8.47	IUPAC digitized pKa	1	0	CC(C)C[C@@H]([NH3+])c1ccc(Cl)cc1	CC(C)C[C@@H](N)c1ccc(Cl)cc1	mol6111	CC(C)CC(N)c1ccc(Cl)cc1
9.25	IUPAC digitized pKa	1	0	CC(C)C[C@@H]([NH3+])c1ccc(F)cc1	CC(C)C[C@@H](N)c1ccc(F)cc1	mol6112	CC(C)CC(N)c1ccc(F)cc1
9.02	IUPAC digitized pKa	1	0	CC(C)CC[C@H]([NH3+])c1ccccc1	CC(C)CC[C@H](N)c1ccccc1	mol6113	CC(C)CCC(N)c1ccccc1
9.85	IUPAC digitized pKa	1	0	CC(C)[C@@H]([NH3+])c1ccccc1	CC(C)[C@@H](N)c1ccccc1	mol6114	CC(C)C(N)c1ccccc1
9.45	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])c1ccccc1	CCCC[C@H](N)c1ccccc1	mol6115	CCCCC(N)c1ccccc1
8.85	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])c1ccc(Cl)cc1	CCCC[C@H](N)c1ccc(Cl)cc1	mol6116	CCCCC(N)c1ccc(Cl)cc1
9.15	IUPAC digitized pKa	1	0	CCCC[C@@H]([NH3+])c1ccc(F)cc1	CCCC[C@@H](N)c1ccc(F)cc1	mol6117	CCCCC(N)c1ccc(F)cc1
9.3	IUPAC digitized pKa	1	0	CC[C@@H]([NH3+])c1ccccc1	CC[C@@H](N)c1ccccc1	mol6118	CCC(N)c1ccccc1
8.9	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])c1cccc(Br)c1	CC[C@H](N)c1cccc(Br)c1	mol6119	CCC(N)c1cccc(Br)c1
9.08	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])c1ccc(Br)cc1	CC[C@H](N)c1ccc(Br)cc1	mol6120	CCC(N)c1ccc(Br)cc1
9.1	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])c1ccc(Cl)cc1	CC[C@H](N)c1ccc(Cl)cc1	mol6121	CCC(N)c1ccc(Cl)cc1
8.49	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCOc1ccccc1)CC(=O)O,O=C([O-])C[NH+](CCOc1ccccc1)CC(=O)[O-]	O=C([O-])CN(CCOc1ccccc1)CC(=O)[O-]	mol6122	O=C(O)CN(CCOc1ccccc1)CC(=O)O
1.25	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)CC(=O)c1ccccc1	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,O=C([O-])C[NH+](CC(=O)O)CC(=O)c1ccccc1	mol6123	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1
1.85	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,O=C([O-])C[NH+](CC(=O)O)CC(=O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1ccccc1,O=C([O-])CN(CC(=O)O)CC(=O)c1ccccc1	mol6123	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1
8.02	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1ccccc1,O=C([O-])CN(CC(=O)O)CC(=O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])CC(=O)c1ccccc1	mol6123	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1
1.9	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,O=C([O-])C[NH+](CC(=O)O)CC(=O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1ccccc1,O=C([O-])CN(CC(=O)O)CC(=O)c1ccccc1	mol6123	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1
7.89	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1ccccc1,O=C([O-])CN(CC(=O)O)CC(=O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])CC(=O)c1ccccc1	mol6123	O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1
4.45	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)CCc1ccccc1	ClCCN(CCCl)CCc1ccccc1	mol6124	ClCCN(CCCl)CCc1ccccc1
4.7	IUPAC digitized pKa	1	0	CCOc1ccc([C@H](C)[NH+](CCCl)CCCl)cc1	CCOc1ccc([C@H](C)N(CCCl)CCCl)cc1	mol6125	CCOc1ccc(C(C)N(CCCl)CCCl)cc1
4.5	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)CCCc1ccccc1	ClCCN(CCCl)CCCc1ccccc1	mol6126	ClCCN(CCCl)CCCc1ccccc1
7.6	IUPAC digitized pKa	1	0	OCC[NH+](CCO)CCc1ccccc1	OCCN(CCO)CCc1ccccc1	mol1494	OCCN(CCO)CCc1ccccc1
9.4	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1Br	CC(C)NC[C@H](O)c1ccccc1Br	mol6127	CC(C)NCC(O)c1ccccc1Br
9.37	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(Br)c1	CC(C)NC[C@H](O)c1cccc(Br)c1	mol6128	CC(C)NCC(O)c1cccc(Br)c1
9.26	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(Br)cc1	CC(C)NC[C@@H](O)c1ccc(Br)cc1	mol6129	CC(C)NCC(O)c1ccc(Br)cc1
9.54	IUPAC digitized pKa	1	0	CCCC[NH2+][C@@H](O)c1ccc(OCCCC)c(OC)c1	CCCCN[C@@H](O)c1ccc(OCCCC)c(OC)c1	mol6130	CCCCNC(O)c1ccc(OCCCC)c(OC)c1
9.47	IUPAC digitized pKa	1	0	CCCCOc1ccc([C@H](O)[NH2+][C@@H](C)CC)cc1OC	CCCCOc1ccc([C@H](O)N[C@@H](C)CC)cc1OC	mol6131	CCCCOc1ccc(C(O)NC(C)CC)cc1OC
9.73	IUPAC digitized pKa	1	0	CCCCOc1ccc([C@@H](O)[NH2+]C(C)(C)C)cc1OC	CCCCOc1ccc([C@@H](O)NC(C)(C)C)cc1OC	mol6132	CCCCOc1ccc(C(O)NC(C)(C)C)cc1OC
9.3	IUPAC digitized pKa	1	0	CCCCOc1ccc(CC[NH2+]C(C)(C)CO)cc1OC	CCCCOc1ccc(CCNC(C)(C)CO)cc1OC	mol6133	CCCCOc1ccc(CCNC(C)(C)CO)cc1OC
9.51	IUPAC digitized pKa	1	0	CCCCOc1ccc([C@H](O)[NH2+]C)cc1OC	CCCCOc1ccc([C@H](O)NC)cc1OC	mol6134	CCCCOc1ccc(C(O)NC)cc1OC
9.51	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+][C@H](O)c1ccc(F)c(F)c1	CC(C)(C)N[C@H](O)c1ccc(F)c(F)c1	mol6135	CC(C)(C)NC(O)c1ccc(F)c(F)c1
9.56	IUPAC digitized pKa	1	0	CCCC[NH2+][C@H](O)c1ccc(OC)c(OC)c1	CCCCN[C@H](O)c1ccc(OC)c(OC)c1	mol6136	CCCCNC(O)c1ccc(OC)c(OC)c1
9.48	IUPAC digitized pKa	1	0	CC[C@@H](C)[NH2+][C@H](O)c1ccc(OC)c(OC)c1	CC[C@@H](C)N[C@H](O)c1ccc(OC)c(OC)c1	mol6137	CCC(C)NC(O)c1ccc(OC)c(OC)c1
9.73	IUPAC digitized pKa	1	0	COc1ccc([C@H](O)[NH2+]C(C)(C)C)cc1OC	COc1ccc([C@H](O)NC(C)(C)C)cc1OC	mol6138	COc1ccc(C(O)NC(C)(C)C)cc1OC
9.034	IUPAC digitized pKa	1	0	CCCC[NH2+][C@H](O)c1ccc(OC)cc1	CCCCN[C@H](O)c1ccc(OC)cc1	mol6139	CCCCNC(O)c1ccc(OC)cc1
10.159	IUPAC digitized pKa	0	-1	CCCCN[C@H](O)c1ccc(OC)cc1	CCCCN[C@H]([O-])c1ccc(OC)cc1	mol6139	CCCCNC(O)c1ccc(OC)cc1
10.6	IUPAC digitized pKa	0	-1	NC(=[NH2+])Nc1ccc(C(=O)[O-])cc1,N=C(N)Nc1ccc(C(=O)O)cc1	N=C(N)Nc1ccc(C(=O)[O-])cc1,[N-]=C(N)Nc1ccc(C(=O)O)cc1	mol6140	N=C(N)Nc1ccc(C(=O)O)cc1
6.72	IUPAC digitized pKa	1	0	C[NH+](C)C(C)(C)C#CC#Cc1ccc(Cl)cc1	CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1	mol6141	CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1
6.61	IUPAC digitized pKa	1	0	C[NH+](C)CC#CC#Cc1ccc(Cl)cc1	CN(C)CC#CC#Cc1ccc(Cl)cc1	mol6142	CN(C)CC#CC#Cc1ccc(Cl)cc1
9.43	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1Cl	CC(C)NC[C@H](O)c1ccccc1Cl	mol6143	CC(C)NCC(O)c1ccccc1Cl
9.42	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(Cl)c1	CC(C)NC[C@H](O)c1cccc(Cl)c1	mol6144	CC(C)NCC(O)c1cccc(Cl)c1
9.21	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Cl)cc1	CC(C)NC[C@H](O)c1ccc(Cl)cc1	mol6145	CC(C)NCC(O)c1ccc(Cl)cc1
5.91	IUPAC digitized pKa	1	0	CN(C)C=[NH+]c1ccccc1C#N	CN(C)C=Nc1ccccc1C#N	mol6146	CN(C)C=Nc1ccccc1C#N
9.33	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(C#N)c1	CC(C)NC[C@H](O)c1cccc(C#N)c1	mol6147	CC(C)NCC(O)c1cccc(C#N)c1
9.28	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(C#N)cc1	CC(C)NC[C@@H](O)c1ccc(C#N)cc1	mol6148	CC(C)NCC(O)c1ccc(C#N)cc1
9.06	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(C2CCCCC2)cc1	CC(C)NC[C@@H](O)c1ccc(C2CCCCC2)cc1	mol6149	CC(C)NCC(O)c1ccc(C2CCCCC2)cc1
9.01	IUPAC digitized pKa	1	0	C[NH2+]C[C@H](O)c1ccc(C2CCCCC2)cc1	CNC[C@H](O)c1ccc(C2CCCCC2)cc1	mol6150	CNCC(O)c1ccc(C2CCCCC2)cc1
9.29	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Br)c(Br)c1	CC(C)NC[C@H](O)c1ccc(Br)c(Br)c1	mol6151	CC(C)NCC(O)c1ccc(Br)c(Br)c1
9.58	IUPAC digitized pKa	1	0	CCCCOc1ccc([C@H](O)C[NH2+]C(C)C)cc1OCCCC	CCCCOc1ccc([C@H](O)CNC(C)C)cc1OCCCC	mol6152	CCCCOc1ccc(C(O)CNC(C)C)cc1OCCCC
9.27	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(Cl)c(Cl)c1	CC(C)NC[C@@H](O)c1ccc(Cl)c(Cl)c1	mol6153	CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
9.11	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccc(Cl)c(Cl)c1	CNC[C@@H](O)c1ccc(Cl)c(Cl)c1	mol6154	CNCC(O)c1ccc(Cl)c(Cl)c1
9.574	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1	CCN(CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1	mol6155	CCN(CC)C(C)C(C)NC(=O)c1ccccc1
9.312	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1	CCN(CC)[C@H](C)[C@H](C)NC(=O)c1ccccc1	mol6155	CCN(CC)C(C)C(C)NC(=O)c1ccccc1
9.234	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	mol6156	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1
9.23	AttenGpKa training set	1	0	CC[NH+](CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1	mol6156	CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1
9.8	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOCC(c1ccccc1)c1ccccc1	CCN(CC)CCOCC(c1ccccc1)c1ccccc1	mol6157	CCN(CC)CCOCC(c1ccccc1)c1ccccc1
9.049	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1	CCN(CC)CCNC(=O)c1ccccc1	mol6158	CCN(CC)CCNC(=O)c1ccccc1
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1	CCN(CC)CCNC(=O)c1ccccc1	mol6158	CCN(CC)CCNC(=O)c1ccccc1
8.862	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1C	CCN(CC)CCNC(=O)c1cccc(C)c1C	mol6159	CCN(CC)CCNC(=O)c1cccc(C)c1C
8.86	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1C	CCN(CC)CCNC(=O)c1cccc(C)c1C	mol6159	CCN(CC)CCNC(=O)c1cccc(C)c1C
8.917	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1C	CCN(CC)CCNC(=O)c1ccc(C)cc1C	mol6160	CCN(CC)CCNC(=O)c1ccc(C)cc1C
8.92	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1C	CCN(CC)CCNC(=O)c1ccc(C)cc1C	mol6160	CCN(CC)CCNC(=O)c1ccc(C)cc1C
8.885	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)ccc1C	CCN(CC)CCNC(=O)c1cc(C)ccc1C	mol6161	CCN(CC)CCNC(=O)c1cc(C)ccc1C
8.89	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)ccc1C	CCN(CC)CCNC(=O)c1cc(C)ccc1C	mol6161	CCN(CC)CCNC(=O)c1cc(C)ccc1C
8.688	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cccc1C	CCN(CC)CCNC(=O)c1c(C)cccc1C	mol6162	CCN(CC)CCNC(=O)c1c(C)cccc1C
8.68	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cccc1C	CCN(CC)CCNC(=O)c1c(C)cccc1C	mol6162	CCN(CC)CCNC(=O)c1c(C)cccc1C
9.07	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)c(C)c1	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1	mol6163	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1
9.046	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1	mol6164	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1	mol6164	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1
8.875	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1C	CCN(CC)CCNC(=O)c1ccccc1C	mol6165	CCN(CC)CCNC(=O)c1ccccc1C
8.88	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccccc1C	CCN(CC)CCNC(=O)c1ccccc1C	mol6165	CCN(CC)CCNC(=O)c1ccccc1C
9.047	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1	CCN(CC)CCNC(=O)c1cccc(C)c1	mol6166	CCN(CC)CCNC(=O)c1cccc(C)c1
9.05	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cccc(C)c1	CCN(CC)CCNC(=O)c1cccc(C)c1	mol6166	CCN(CC)CCNC(=O)c1cccc(C)c1
9.083	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1	CCN(CC)CCNC(=O)c1ccc(C)cc1	mol6167	CCN(CC)CCNC(=O)c1ccc(C)cc1
9.08	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)cc1	CCN(CC)CCNC(=O)c1ccc(C)cc1	mol6167	CCN(CC)CCNC(=O)c1ccc(C)cc1
8.893	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)c(C)c1C	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C	mol6168	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C
8.89	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(C)c(C)c1C	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C	mol6168	CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C
8.866	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1C	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C	mol6169	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C
8.87	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)cc(C)c1C	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C	mol6169	CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C
8.699	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1c(C)ccc(C)c1C	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C	mol6170	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C
8.7	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)ccc(C)c1C	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C	mol6170	CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C
8.912	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)cc1C	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C	mol6171	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C
8.91	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)cc1C	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C	mol6171	CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C
8.705	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cc(C)cc1C	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C	mol6172	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C
8.71	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1c(C)cc(C)cc1C	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C	mol6172	CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C
9.067	IUPAC digitized pKa	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)c(C)c1	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1	mol6173	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1
9.07	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1cc(C)c(C)c(C)c1	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1	mol6173	CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1
7.9	IUPAC digitized pKa	1	0	CC[NH+](CC)CC#CC(O)(c1ccccc1)c1ccccc1	CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1	mol6174	CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1
10.08	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCC(O)(c1ccccc1)c1ccccc1	CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1	mol1509	CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1
9.03	IUPAC digitized pKa	0	-1	CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1	CCN(CC)CCC#CC([O-])(c1ccccc1)c1ccccc1	mol6175	CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1
9.241	IUPAC digitized pKa	1	0	CC[NH+](CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	CCN(CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	mol6176	CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1
9.24	AttenGpKa training set	1	0	CC[NH+](CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	CCN(CC)C[C@@H](C)NC(=O)c1cc(C)cc(C)c1	mol6176	CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1
9.4	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)CNC(=O)c1cc(C)cc(C)c1	CCN(CC)[C@H](C)CNC(=O)c1cc(C)cc(C)c1	mol6177	CCN(CC)C(C)CNC(=O)c1cc(C)cc(C)c1
10.1	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCCC(c1ccccc1)c1ccccc1	CCN(CC)CCCCC(c1ccccc1)c1ccccc1	mol1510	CCN(CC)CCCCC(c1ccccc1)c1ccccc1
10.1	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(c1ccccc1)c1ccccc1	CCN(CC)CCC(c1ccccc1)c1ccccc1	mol1511	CCN(CC)CCC(c1ccccc1)c1ccccc1
9.834	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1	mol6178	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1
9.83	AttenGpKa training set	1	0	CC[NH+](CC)CCCNC(=O)c1cc(C)cc(C)c1	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1	mol6178	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1
9.673	IUPAC digitized pKa	1	0	CC[NH+](CC)CCCNC(=O)c1cc(C)cc(C)c1C	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1C	mol6179	CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1C
9.36	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(F)c(F)c1	CC(C)NC[C@@H](O)c1ccc(F)c(F)c1	mol6180	CC(C)NCC(O)c1ccc(F)c(F)c1
9.23	IUPAC digitized pKa	1	0	C[NH2+]C[C@H](O)c1ccc(F)c(F)c1	CNC[C@H](O)c1ccc(F)c(F)c1	mol6181	CNCC(O)c1ccc(F)c(F)c1
8.598	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
10.114	IUPAC digitized pKa	0	-1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
11.37	IUPAC digitized pKa	-1	-2	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
9.3	OCHEM	0	-1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
8.72000026702881	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
8.8	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
11.8	AttenGpKa training set	-1	-2	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol6182	CC(C)NCC(O)c1cc(O)cc(O)c1
8.065	IUPAC digitized pKa	1	0	Cc1ccc(C)c(C(=O)NCC[NH+](C)C)c1C	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C	mol6183	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C
8.07	AttenGpKa training set	1	0	Cc1ccc(C)c(C(=O)NCC[NH+](C)C)c1C	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C	mol6183	Cc1ccc(C)c(C(=O)NCCN(C)C)c1C
8.289	IUPAC digitized pKa	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)cc1C	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C	mol6184	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C
8.29	AttenGpKa training set	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)cc1C	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C	mol6184	Cc1cc(C)c(C(=O)NCCN(C)C)cc1C
7.946	IUPAC digitized pKa	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)c(C)c1	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1	mol6185	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1
7.95	AttenGpKa training set	1	0	Cc1cc(C)c(C(=O)NCC[NH+](C)C)c(C)c1	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1	mol6185	Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1
9.78	IUPAC digitized pKa	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
10.02	IUPAC digitized pKa	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.46	IUPAC digitized pKa	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.8	Datawarrior	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.8000002	OCHEM	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.46000003814697	QSARToolbox	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.51	AttenGpKa training set	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
10.15	AttenGpKa training set	0	-1	CN(C)CCc1ccc(O)cc1,C[NH+](C)CCc1ccc([O-])cc1	CN(C)CCc1ccc([O-])cc1	mol2565	CN(C)CCc1ccc(O)cc1
9.257	IUPAC digitized pKa	0	-1	C[NH+](C)C[C@H](O)c1ccc([O-])c(O)c1,CN(C)C[C@H](O)c1ccc(O)c(O)c1,C[NH+](C)C[C@H](O)c1ccc(O)c([O-])c1	CN(C)C[C@H](O)c1ccc([O-])c(O)c1,C[NH+](C)C[C@H](O)c1ccc([O-])c([O-])c1,CN(C)C[C@H](O)c1ccc(O)c([O-])c1	mol6186	CN(C)CC(O)c1ccc(O)c(O)c1
9.52	IUPAC digitized pKa	0	-1	COc1cc([C@@H](O)CN(C)C)ccc1O,COc1cc([C@@H](O)C[NH+](C)C)ccc1[O-]	COc1cc([C@@H](O)CN(C)C)ccc1[O-]	mol6187	COc1cc(C(O)CN(C)C)ccc1O
9.54	IUPAC digitized pKa	0	-1	COc1cc([C@@H](O)CN(C)C)ccc1O,COc1cc([C@@H](O)C[NH+](C)C)ccc1[O-]	COc1cc([C@@H](O)CN(C)C)ccc1[O-]	mol6187	COc1cc(C(O)CN(C)C)ccc1O
7.0	IUPAC digitized pKa	1	0	C[NH+](C)C(C)(C)C#CC#Cc1ccccc1	CN(C)C(C)(C)C#CC#Cc1ccccc1	mol6188	CN(C)C(C)(C)C#CC#Cc1ccccc1
7.17	IUPAC digitized pKa	1	0	COc1ccc(C#CC#CC(C)(C)[NH+](C)C)cc1	COc1ccc(C#CC#CC(C)(C)N(C)C)cc1	mol6189	COc1ccc(C#CC#CC(C)(C)N(C)C)cc1
7.14	IUPAC digitized pKa	1	0	Cc1ccc(C#CC#CC(C)(C)[NH+](C)C)cc1	Cc1ccc(C#CC#CC(C)(C)N(C)C)cc1	mol6190	Cc1ccc(C#CC#CC(C)(C)N(C)C)cc1
6.77	IUPAC digitized pKa	1	0	C[NH+](C)CC#CC#Cc1ccccc1	CN(C)CC#CC#Cc1ccccc1	mol6191	CN(C)CC#CC#Cc1ccccc1
7.07	IUPAC digitized pKa	1	0	COc1ccc(C#CC#CC[NH+](C)C)cc1	COc1ccc(C#CC#CCN(C)C)cc1	mol6192	COc1ccc(C#CC#CCN(C)C)cc1
7.04	IUPAC digitized pKa	1	0	Cc1ccc(C#CC#CC[NH+](C)C)cc1	Cc1ccc(C#CC#CCN(C)C)cc1	mol6193	Cc1ccc(C#CC#CCN(C)C)cc1
9.43	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc([C@@H](O)C[NH2+]C(C)C)cc1	CCOC(=O)c1ccc([C@@H](O)CNC(C)C)cc1	mol6194	CCOC(=O)c1ccc(C(O)CNC(C)C)cc1
9.61	IUPAC digitized pKa	1	0	CC[NH2+]C[C@H](O)c1ccc(OC)c(OC)c1	CCNC[C@H](O)c1ccc(OC)c(OC)c1	mol6195	CCNCC(O)c1ccc(OC)c(OC)c1
8.983	IUPAC digitized pKa	1	0	CC[NH2+]C[C@@H](O)c1cccc(O)c1	CCNC[C@@H](O)c1cccc(O)c1,CC[NH2+]C[C@@H](O)c1cccc([O-])c1	mol6196	CCNCC(O)c1cccc(O)c1
10.159	IUPAC digitized pKa	0	-1	CCNC[C@@H](O)c1cccc(O)c1,CC[NH2+]C[C@@H](O)c1cccc([O-])c1	CCNC[C@@H](O)c1cccc([O-])c1	mol6196	CCNCC(O)c1cccc(O)c1
9.8	OCHEM	0	-1	CCNC[C@@H](O)c1cccc(O)c1,CC[NH2+]C[C@@H](O)c1cccc([O-])c1	CCNC[C@@H](O)c1cccc([O-])c1	mol6196	CCNCC(O)c1cccc(O)c1
9.41	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1F	CC(C)NC[C@@H](O)c1ccccc1F	mol6197	CC(C)NCC(O)c1ccccc1F
9.35	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(F)cc1	CC(C)NC[C@@H](O)c1ccc(F)cc1	mol6198	CC(C)NCC(O)c1ccc(F)cc1
12.2	IUPAC digitized pKa	-1	-2	N=C(N)Nc1ccc([O-])cc1,[N-]=C(N)Nc1ccc(O)cc1	[N-]=C(N)Nc1ccc([O-])cc1	mol6199	N=C(N)Nc1ccc(O)cc1
11.5	IUPAC digitized pKa	1	0	COc1ccc(NC(N)=[NH2+])cc1	COc1ccc(NC(=N)N)cc1	mol6200	COc1ccc(NC(=N)N)cc1
11.4	IUPAC digitized pKa	1	0	Cc1ccc(NC(N)=[NH2+])cc1	Cc1ccc(NC(=N)N)cc1	mol6201	Cc1ccc(NC(=N)N)cc1
9.28	IUPAC digitized pKa	1	0	NC(=[NH2+])Nc1ccc([N+](=O)[O-])cc1	N=C(N)Nc1ccc([N+](=O)[O-])cc1	mol6202	N=C(N)Nc1ccc([N+](=O)[O-])cc1
9.5	IUPAC digitized pKa	0	-1	CN(C)C[C@H](O)c1ccc(O)cc1,C[NH+](C)C[C@H](O)c1ccc([O-])cc1	CN(C)C[C@H](O)c1ccc([O-])cc1	mol6203	CN(C)CC(O)c1ccc(O)cc1
9.58	IUPAC digitized pKa	0	-1	CN(C)C[C@H](O)c1ccc(O)cc1,C[NH+](C)C[C@H](O)c1ccc([O-])cc1	CN(C)C[C@H](O)c1ccc([O-])cc1	mol6203	CN(C)CC(O)c1ccc(O)cc1
9.8	OCHEM	0	-1	CN(C)C[C@H](O)c1ccc(O)cc1,C[NH+](C)C[C@H](O)c1ccc([O-])cc1	CN(C)C[C@H](O)c1ccc([O-])cc1	mol6203	CN(C)CC(O)c1ccc(O)cc1
9.09	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(O)c1	CC(C)[NH2+]C[C@@H](O)c1cccc([O-])c1,CC(C)NC[C@@H](O)c1cccc(O)c1	mol6205	CC(C)NCC(O)c1cccc(O)c1
10.21	IUPAC digitized pKa	0	-1	CC(C)[NH2+]C[C@@H](O)c1cccc([O-])c1,CC(C)NC[C@@H](O)c1cccc(O)c1	CC(C)NC[C@@H](O)c1cccc([O-])c1	mol6205	CC(C)NCC(O)c1cccc(O)c1
9.52	IUPAC digitized pKa	0	-1	C[NH2+]C[C@H](O)c1ccc([O-])cc1OC,CNC[C@H](O)c1ccc(O)cc1OC	CNC[C@H](O)c1ccc([O-])cc1OC	mol6206	CNCC(O)c1ccc(O)cc1OC
9.74	IUPAC digitized pKa	0	-1	C[NH2+]C[C@H](O)c1ccc([O-])cc1OC,CNC[C@H](O)c1ccc(O)cc1OC	CNC[C@H](O)c1ccc([O-])cc1OC	mol6206	CNCC(O)c1ccc(O)cc1OC
9.28	IUPAC digitized pKa	1	0	COc1ccc([C@H](O)C[NH2+]C(C)(C)C)cc1OC	COc1ccc([C@H](O)CNC(C)(C)C)cc1OC	mol6207	COc1ccc(C(O)CNC(C)(C)C)cc1OC
9.5	IUPAC digitized pKa	1	0	CC[NH2+]C[C@@H](O)c1ccccc1	CCNC[C@@H](O)c1ccccc1	mol6208	CCNCC(O)c1ccccc1
9.58	IUPAC digitized pKa	1	0	COc1ccc([C@H](O)C[NH2+]C(C)C)cc1OC	COc1ccc([C@H](O)CNC(C)C)cc1OC	mol6209	COc1ccc(C(O)CNC(C)C)cc1OC
9.38	IUPAC digitized pKa	1	0	Cc1ccc([C@H](O)C[NH2+]C(C)C)cc1C	Cc1ccc([C@H](O)CNC(C)C)cc1C	mol6210	Cc1ccc(C(O)CNC(C)C)cc1C
9.32	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1I	CC(C)NC[C@@H](O)c1ccccc1I	mol6211	CC(C)NCC(O)c1ccccc1I
9.36	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(I)c1	CC(C)NC[C@@H](O)c1cccc(I)c1	mol6212	CC(C)NCC(O)c1cccc(I)c1
9.21	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(I)cc1	CC(C)NC[C@@H](O)c1ccc(I)cc1	mol6213	CC(C)NCC(O)c1ccc(I)cc1
9.69	IUPAC digitized pKa	1	0	COc1ccccc1[C@H](O)C[NH2+]C(C)C	COc1ccccc1[C@H](O)CNC(C)C	mol6214	COc1ccccc1C(O)CNC(C)C
9.54	IUPAC digitized pKa	1	0	COc1cccc([C@H](O)C[NH2+]C(C)C)c1	COc1cccc([C@H](O)CNC(C)C)c1	mol6215	COc1cccc(C(O)CNC(C)C)c1
9.26	IUPAC digitized pKa	1	0	COc1ccc([C@@H](O)C[NH2+]C(C)C)cc1	COc1ccc([C@@H](O)CNC(C)C)cc1	mol6216	COc1ccc(C(O)CNC(C)C)cc1
9.01	IUPAC digitized pKa	1	0	Cc1ccccc1[C@H](O)C[NH2+]C(C)C	Cc1ccccc1[C@H](O)CNC(C)C	mol6217	Cc1ccccc1C(O)CNC(C)C
9.45	IUPAC digitized pKa	1	0	Cc1cccc([C@@H](O)C[NH2+]C(C)C)c1	Cc1cccc([C@@H](O)CNC(C)C)c1	mol6218	Cc1cccc(C(O)CNC(C)C)c1
9.35	IUPAC digitized pKa	1	0	Cc1ccc([C@H](O)C[NH2+]C(C)C)cc1	Cc1ccc([C@H](O)CNC(C)C)cc1	mol6219	Cc1ccc(C(O)CNC(C)C)cc1
9.25	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(S(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1	mol6220	CC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1
9.41	IUPAC digitized pKa	1	0	CSc1ccccc1[C@@H](O)C[NH2+]C(C)C	CSc1ccccc1[C@@H](O)CNC(C)C	mol6221	CSc1ccccc1C(O)CNC(C)C
9.42	IUPAC digitized pKa	1	0	CSc1cccc([C@@H](O)C[NH2+]C(C)C)c1	CSc1cccc([C@@H](O)CNC(C)C)c1	mol6222	CSc1cccc(C(O)CNC(C)C)c1
9.06	IUPAC digitized pKa	1	0	CSc1ccc([C@H](O)C[NH2+]C(C)C)cc1	CSc1ccc([C@H](O)CNC(C)C)cc1	mol6223	CSc1ccc(C(O)CNC(C)C)cc1
9.35	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1[N+](=O)[O-]	CC(C)NC[C@@H](O)c1ccccc1[N+](=O)[O-]	mol6224	CC(C)NCC(O)c1ccccc1[N+](=O)[O-]
9.21	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1	CC(C)NC[C@H](O)c1cccc([N+](=O)[O-])c1	mol6225	CC(C)NCC(O)c1cccc([N+](=O)[O-])c1
9.27	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	CC(C)NC[C@H](O)c1ccc([N+](=O)[O-])cc1	mol6226	CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1
9.49	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(-c2ccccc2)c1	CC(C)NC[C@H](O)c1cccc(-c2ccccc2)c1	mol6227	CC(C)NCC(O)c1cccc(-c2ccccc2)c1
9.2	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1-c1ccccc1	CC(C)NC[C@@H](O)c1ccccc1-c1ccccc1	mol6228	CC(C)NCC(O)c1ccccc1-c1ccccc1
9.26	IUPAC digitized pKa	1	0	CC(C)NC[C@@H](O)c1ccc(S([NH3+])(=O)=O)cc1,CC(C)[NH2+]C[C@@H](O)c1ccc(S(N)(=O)=O)cc1	CC(C)NC[C@@H](O)c1ccc(S(N)(=O)=O)cc1	mol6229	CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1
10.38	IUPAC digitized pKa	0	-1	CC(C)NC[C@@H](O)c1ccc(S(N)(=O)=O)cc1	CC(C)NC[C@@H](O)c1ccc(S([NH-])(=O)=O)cc1	mol6229	CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1
9.31	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccccc1C(F)(F)F	CC(C)NC[C@@H](O)c1ccccc1C(F)(F)F	mol6230	CC(C)NCC(O)c1ccccc1C(F)(F)F
9.3	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1cccc(C(F)(F)F)c1	CC(C)NC[C@@H](O)c1cccc(C(F)(F)F)c1	mol6231	CC(C)NCC(O)c1cccc(C(F)(F)F)c1
9.34	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(C(F)(F)F)cc1	CC(C)NC[C@@H](O)c1ccc(C(F)(F)F)cc1	mol6232	CC(C)NCC(O)c1ccc(C(F)(F)F)cc1
9.51	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccc(OC)c(OC)c1	CNC[C@@H](O)c1ccc(OC)c(OC)c1	mol6233	CNCC(O)c1ccc(OC)c(OC)c1
9.565	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.38	IUPAC digitized pKa	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.46	Datawarrior	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.61	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
9.74	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol6234	CN[C@@H](C)[C@H](O)c1ccccc1
12.07	IUPAC digitized pKa	0	-1	CC(C)NC(=N)Cc1ccccc1	CC(C)NC(=[N-])Cc1ccccc1	mol6235	CC(C)NC(=N)Cc1ccccc1
10.38	IUPAC digitized pKa	1	0	C[NH2+]C(C)(C)Cc1ccccc1	CNC(C)(C)Cc1ccccc1	mol1539	CNC(C)(C)Cc1ccccc1
10.37	OCHEM	1	0	C[NH2+]C(C)(C)Cc1ccccc1	CNC(C)(C)Cc1ccccc1	mol1539	CNC(C)(C)Cc1ccccc1
11.97	IUPAC digitized pKa	1	0	CCCNC(=[NH2+])Cc1ccccc1	CCCNC(=N)Cc1ccccc1	mol6237	CCCNC(=N)Cc1ccccc1
4.67	IUPAC digitized pKa	1	0	[NH3+]c1ccc2c(c1)Cc1c-2ccc2ccccc12	Nc1ccc2c(c1)Cc1c-2ccc2ccccc12	mol1459	Nc1ccc2c(c1)Cc1c-2ccc2ccccc12
9.81	IUPAC digitized pKa	1	0	NCc1ccccc1CC[NH3+],NCCc1ccccc1C[NH3+]	NCCc1ccccc1CN	mol6238	NCCc1ccccc1CN
8.24	IUPAC digitized pKa	2	1	[NH3+]CCc1ccccc1C[NH3+]	NCc1ccccc1CC[NH3+],NCCc1ccccc1C[NH3+]	mol6238	NCCc1ccccc1CN
8.55	IUPAC digitized pKa	1	0	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	NC[C@H](N)c1ccccc1	mol6239	NCC(N)c1ccccc1
5.757	IUPAC digitized pKa	2	1	[NH3+]C[C@H]([NH3+])c1ccccc1	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	mol6239	NCC(N)c1ccccc1
7.76	AttenGpKa training set	2	1	[NH3+]C[C@H]([NH3+])c1ccccc1	NC[C@H]([NH3+])c1ccccc1,N[C@@H](C[NH3+])c1ccccc1	mol6239	NCC(N)c1ccccc1
9.87	IUPAC digitized pKa	1	0	NCc1ccccc1C[NH3+]	NCc1ccccc1CN	mol6240	NCc1ccccc1CN
7.35	IUPAC digitized pKa	2	1	[NH3+]Cc1ccccc1C[NH3+]	NCc1ccccc1C[NH3+]	mol6240	NCc1ccccc1CN
8.52	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]Cc2ccccc2)cc1	c1ccc(CNCc2ccccc2)cc1	mol2182	c1ccc(CNCc2ccccc2)cc1
8.475	AttenGpKa training set	1	0	c1ccc(C[NH2+]Cc2ccccc2)cc1	c1ccc(CNCc2ccccc2)cc1	mol2182	c1ccc(CNCc2ccccc2)cc1
3.83	IUPAC digitized pKa	2	1	C[NH+]1CCO[C@@H](CC[NH+](Cc2ccccc2)Cc2ccccc2)C1	CN1CCO[C@@H](CC[NH+](Cc2ccccc2)Cc2ccccc2)C1,C[NH+]1CCO[C@@H](CCN(Cc2ccccc2)Cc2ccccc2)C1	mol6241	CN1CCOC(CCN(Cc2ccccc2)Cc2ccccc2)C1
1.49	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
2.09	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
8.96	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
2.27	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
9.07	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
2.32	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
8.88	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
1.9	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
8.76	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
2.24	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
8.9	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
2.3	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1,O=C(O)CN(CC(=O)O)Cc1ccccc1	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
8.91	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1	mol6242	O=C(O)CN(CC(=O)O)Cc1ccccc1
4.15	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)Cc1ccccc1	ClCCN(CCCl)Cc1ccccc1	mol6243	ClCCN(CCCl)Cc1ccccc1
4.3	IUPAC digitized pKa	1	0	CCOc1ccc(C[NH+](CCCl)CCCl)cc1	CCOc1ccc(CN(CCCl)CCCl)cc1	mol6244	CCOc1ccc(CN(CCCl)CCCl)cc1
3.5	IUPAC digitized pKa	1	0	Fc1ccccc1C[NH+](CCCl)CCCl	Fc1ccccc1CN(CCCl)CCCl	mol6245	Fc1ccccc1CN(CCCl)CCCl
3.35	IUPAC digitized pKa	1	0	Fc1cccc(C[NH+](CCCl)CCCl)c1	Fc1cccc(CN(CCCl)CCCl)c1	mol6246	Fc1cccc(CN(CCCl)CCCl)c1
3.85	IUPAC digitized pKa	1	0	Fc1ccc(C[NH+](CCCl)CCCl)cc1	Fc1ccc(CN(CCCl)CCCl)cc1	mol6247	Fc1ccc(CN(CCCl)CCCl)cc1
3.5	IUPAC digitized pKa	1	0	Cc1ccccc1C[NH+](CCCl)CCCl	Cc1ccccc1CN(CCCl)CCCl	mol6248	Cc1ccccc1CN(CCCl)CCCl
3.8	IUPAC digitized pKa	1	0	Cc1cccc(C[NH+](CCCl)CCCl)c1	Cc1cccc(CN(CCCl)CCCl)c1	mol6249	Cc1cccc(CN(CCCl)CCCl)c1
4.25	IUPAC digitized pKa	1	0	Cc1ccc(C[NH+](CCCl)CCCl)cc1	Cc1ccc(CN(CCCl)CCCl)cc1	mol6250	Cc1ccc(CN(CCCl)CCCl)cc1
3.75	IUPAC digitized pKa	1	0	Cc1cc(C)c(C[NH+](CCCl)CCCl)cc1C	Cc1cc(C)c(CN(CCCl)CCCl)cc1C	mol6251	Cc1cc(C)c(CN(CCCl)CCCl)cc1C
3.4	IUPAC digitized pKa	1	0	Cc1cc(C)c(C[NH+](CCCl)CCCl)c(C)c1	Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1	mol6252	Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1
7.81	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.78	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.68	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.43	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.3	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.11	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.2	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1	OCCN(CCO)Cc1ccccc1	mol1540	OCCN(CCO)Cc1ccccc1
7.1	IUPAC digitized pKa	1	0	Cc1ccccc1C[NH+](CCO)CCO	Cc1ccccc1CN(CCO)CCO	mol1541	Cc1ccccc1CN(CCO)CCO
7.0	IUPAC digitized pKa	1	0	Cc1cccc(C[NH+](CCO)CCO)c1	Cc1cccc(CN(CCO)CCO)c1	mol1542	Cc1cccc(CN(CCO)CCO)c1
7.2	IUPAC digitized pKa	1	0	Cc1ccc(C[NH+](CCO)CCO)cc1	Cc1ccc(CN(CCO)CCO)cc1	mol1543	Cc1ccc(CN(CCO)CCO)cc1
7.45	IUPAC digitized pKa	1	0	Cc1cc(C)c(C[NH+](CCO)CCO)c(C)c1	Cc1cc(C)c(CN(CCO)CCO)c(C)c1	mol1544	Cc1cc(C)c(CN(CCO)CCO)c(C)c1
7.5	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
7.2	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
6.9	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
8.98	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(Br)c1	NCc1cccc(Br)c1	mol1545	NCc1cccc(Br)c1
8.97999954223633	QSARToolbox	1	0	[NH3+]Cc1cccc(Br)c1	NCc1cccc(Br)c1	mol1545	NCc1cccc(Br)c1
8.96	AttenGpKa training set	1	0	[NH3+]Cc1cccc(Br)c1	NCc1cccc(Br)c1	mol1545	NCc1cccc(Br)c1
9.13	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(Br)cc1	NCc1ccc(Br)cc1	mol1546	NCc1ccc(Br)cc1
9.13000011444092	QSARToolbox	1	0	[NH3+]Cc1ccc(Br)cc1	NCc1ccc(Br)cc1	mol1546	NCc1ccc(Br)cc1
9.125	AttenGpKa training set	1	0	[NH3+]Cc1ccc(Br)cc1	NCc1ccc(Br)cc1	mol1546	NCc1ccc(Br)cc1
10.19	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]Cc1ccccc1	CC(C)(C)NCc1ccccc1	mol6254	CC(C)(C)NCc1ccccc1
9.01	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
8.99	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
9.0	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
9.10000038146973	QSARToolbox	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
8.98999977111816	QSARToolbox	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
8.985	AttenGpKa training set	1	0	[NH3+]Cc1cccc(Cl)c1	NCc1cccc(Cl)c1	mol6255	NCc1cccc(Cl)c1
9.18	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.2	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.14	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.24	Datawarrior	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.2399998	OCHEM	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.190001	OCHEM	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.18000030517578	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.19999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.14000034332275	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
9.23999977111816	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1	NCc1ccc(Cl)cc1	mol6256	NCc1ccc(Cl)cc1
3.48	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)Cc1ccc(Cl)cc1	ClCCN(CCCl)Cc1ccc(Cl)cc1	mol6257	ClCCN(CCCl)Cc1ccc(Cl)cc1
6.75	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccc(Cl)cc1	OCCN(CCO)Cc1ccc(Cl)cc1	mol6258	OCCN(CCO)Cc1ccc(Cl)cc1
8.67	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cccc(Cl)c1	CN(C)Cc1cccc(Cl)c1	mol6259	CN(C)Cc1cccc(Cl)c1
8.83	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccc(Cl)cc1	CN(C)Cc1ccc(Cl)cc1	mol6260	CN(C)Cc1ccc(Cl)cc1
-5.29	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc([NH2+]Cc2ccc(Cl)cc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	mol6261	O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
4.4	IUPAC digitized pKa	1	0	N#C[C@@H]([NH3+])c1ccccc1	N#C[C@@H](N)c1ccccc1	mol6262	N#CC(N)c1ccccc1
4.4000001	OCHEM	1	0	N#C[C@@H]([NH3+])c1ccccc1	N#C[C@@H](N)c1ccccc1	mol6262	N#CC(N)c1ccccc1
8.52	IUPAC digitized pKa	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
8.72	Datawarrior	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
8.7200003	OCHEM	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
8.72000026702881	QSARToolbox	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
8.52000045776367	QSARToolbox	1	0	N#Cc1ccc(C[NH3+])cc1	N#Cc1ccc(CN)cc1	mol1547	N#Cc1ccc(CN)cc1
6.7	IUPAC digitized pKa	1	0	N#CC[C@H]([NH3+])c1ccccc1	N#CC[C@H](N)c1ccccc1	mol6265	N#CCC(N)c1ccccc1
6.6999998	OCHEM	1	0	N#CC[C@H]([NH3+])c1ccccc1	N#CC[C@H](N)c1ccccc1	mol6265	N#CCC(N)c1ccccc1
6.69999980926514	QSARToolbox	1	0	N#CC[C@H]([NH3+])c1ccccc1	N#CC[C@H](N)c1ccccc1	mol6265	N#CCC(N)c1ccccc1
4.85	IUPAC digitized pKa	2	1	C[NH+]1CCO[C@@H](CC[NH+](Cc2ccccc2)CC2CCCCC2)C1	CN1CCO[C@@H](CC[NH+](Cc2ccccc2)CC2CCCCC2)C1,C[NH+]1CCO[C@@H](CCN(Cc2ccccc2)CC2CCCCC2)C1	mol6266	CN1CCOC(CCN(Cc2ccccc2)CC2CCCCC2)C1
5.38	IUPAC digitized pKa	2	1	C[NH+]1CCO[C@@H](CC[NH+](Cc2ccccc2)C2CCCCC2)C1	C[NH+]1CCO[C@@H](CCN(Cc2ccccc2)C2CCCCC2)C1,CN1CCO[C@@H](CC[NH+](Cc2ccccc2)C2CCCCC2)C1	mol6267	CN1CCOC(CCN(Cc2ccccc2)C2CCCCC2)C1
8.2	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cccc([N+](=O)[O-])c1	CN(C)Cc1cccc([N+](=O)[O-])c1	mol1548	CN(C)Cc1cccc([N+](=O)[O-])c1
8.0775	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc([N+](=O)[O-])c1	CN(C)Cc1cccc([N+](=O)[O-])c1	mol1548	CN(C)Cc1cccc([N+](=O)[O-])c1
8.14	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccc([N+](=O)[O-])cc1	CN(C)Cc1ccc([N+](=O)[O-])cc1	mol1549	CN(C)Cc1ccc([N+](=O)[O-])cc1
7.6	IUPAC digitized pKa	1	0	CCOc1ccc(C[NH+](CCO)CCO)cc1	CCOc1ccc(CN(CCO)CCO)cc1	mol2184	CCOc1ccc(CN(CCO)CCO)cc1
9.04	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(F)c1	NCc1cccc(F)c1	mol1554	NCc1cccc(F)c1
9.39999961853027	QSARToolbox	1	0	[NH3+]Cc1cccc(F)c1	NCc1cccc(F)c1	mol1554	NCc1cccc(F)c1
9.03	AttenGpKa training set	1	0	[NH3+]Cc1cccc(F)c1	NCc1cccc(F)c1	mol1554	NCc1cccc(F)c1
9.3	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(F)cc1	NCc1ccc(F)cc1	mol2513	NCc1ccc(F)cc1
9.30000019073486	QSARToolbox	1	0	[NH3+]Cc1ccc(F)cc1	NCc1ccc(F)cc1	mol2513	NCc1ccc(F)cc1
9.305	AttenGpKa training set	1	0	[NH3+]Cc1ccc(F)cc1	NCc1ccc(F)cc1	mol2513	NCc1ccc(F)cc1
6.55	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccccc1F	OCCN(CCO)Cc1ccccc1F	mol6270	OCCN(CCO)Cc1ccccc1F
6.5	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1cccc(F)c1	OCCN(CCO)Cc1cccc(F)c1	mol1555	OCCN(CCO)Cc1cccc(F)c1
6.8	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1ccc(F)cc1	OCCN(CCO)Cc1ccc(F)cc1	mol1556	OCCN(CCO)Cc1ccc(F)cc1
8.94	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccc(F)cc1	CN(C)Cc1ccc(F)cc1	mol1557	CN(C)Cc1ccc(F)cc1
7.15	IUPAC digitized pKa	1	0	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	N=C(N[O-])[C@H]([NH3+])c1ccccc1,N[C@@H](C(=[NH2+])N[O-])c1ccccc1,N=C(NO)[C@H](N)c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
2.3	IUPAC digitized pKa	2	1	[NH2+]=C(NO)[C@H]([NH3+])c1ccccc1	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
7.1500001	OCHEM	1	0	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	N=C(N[O-])[C@H]([NH3+])c1ccccc1,N[C@@H](C(=[NH2+])N[O-])c1ccccc1,N=C(NO)[C@H](N)c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
2.29999995231628	QSARToolbox	2	1	[NH2+]=C(NO)[C@H]([NH3+])c1ccccc1	N[C@@H](C(=[NH2+])NO)c1ccccc1,[NH2+]=C(N[O-])[C@H]([NH3+])c1ccccc1,N=C(NO)[C@H]([NH3+])c1ccccc1	mol6271	N=C(NO)C(N)c1ccccc1
8.0	IUPAC digitized pKa	1	0	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1,[NH2+]=C(C[C@H]([NH3+])c1ccccc1)N[O-]	N=C(C[C@H](N)c1ccccc1)NO,N=C(C[C@H]([NH3+])c1ccccc1)N[O-],N[C@@H](CC(=[NH2+])N[O-])c1ccccc1	mol6272	N=C(CC(N)c1ccccc1)NO
3.75	IUPAC digitized pKa	2	1	[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1,[NH2+]=C(C[C@H]([NH3+])c1ccccc1)N[O-]	mol6272	N=C(CC(N)c1ccccc1)NO
8.0	Datawarrior	2	1	[NH2+]=C(C[C@H]([NH3+])c1ccccc1)NO	N=C(C[C@H]([NH3+])c1ccccc1)NO,N[C@@H](CC(=[NH2+])NO)c1ccccc1,[NH2+]=C(C[C@H]([NH3+])c1ccccc1)N[O-]	mol6272	N=C(CC(N)c1ccccc1)NO
9.69	IUPAC digitized pKa	1	0	CC(C)[NH2+]Cc1ccccc1	CC(C)NCc1ccccc1	mol6273	CC(C)NCc1ccccc1
9.04	IUPAC digitized pKa	1	0	COc1cccc(C[NH+](C)C)c1	COc1cccc(CN(C)C)c1	mol1558	COc1cccc(CN(C)C)c1
9.32	IUPAC digitized pKa	1	0	COc1ccc(C[NH+](C)C)cc1	COc1ccc(CN(C)C)cc1	mol2514	COc1ccc(CN(C)C)cc1
9.97	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccc(OC)cc1	CNCc1ccc(OC)cc1	mol1559	CNCc1ccc(OC)cc1
8.77	IUPAC digitized pKa	1	0	C[NH2+]Cc1cccc([N+](=O)[O-])c1	CNCc1cccc([N+](=O)[O-])c1	mol1560	CNCc1cccc([N+](=O)[O-])c1
8.63	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccc([N+](=O)[O-])cc1	CNCc1ccc([N+](=O)[O-])cc1	mol1561	CNCc1ccc([N+](=O)[O-])cc1
8.54	IUPAC digitized pKa	1	0	C[NH2+]Cc1ccc([N+](=O)[O-])cc1	CNCc1ccc([N+](=O)[O-])cc1	mol1561	CNCc1ccc([N+](=O)[O-])cc1
8.65	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.52	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.585	OCHEM	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.64999961853027	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.52000045776367	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.6	AttenGpKa training set	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.5	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.38	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.51	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.505	OCHEM	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.38000011444092	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.51000022888184	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
8.49	AttenGpKa training set	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1	NCc1ccc([N+](=O)[O-])cc1	mol1562	NCc1ccc([N+](=O)[O-])cc1
9.22	IUPAC digitized pKa	1	0	Cc1ccc(C[NH+](C)C)cc1	Cc1ccc(CN(C)C)cc1	mol1563	Cc1ccc(CN(C)C)cc1
3.98	IUPAC digitized pKa	1	0	CC(=O)c1ccc(-c2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(-c2ccc(N)cc2)cc1	mol1564	CC(=O)c1ccc(-c2ccc(N)cc2)cc1
4.09	AttenGpKa training set	1	0	CC(=O)c1ccc(-c2ccc([NH3+])cc2)cc1	CC(=O)c1ccc(-c2ccc(N)cc2)cc1	mol1564	CC(=O)c1ccc(-c2ccc(N)cc2)cc1
4.24	IUPAC digitized pKa	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.38	Datawarrior	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.35	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.27	OCHEM	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.3800001	OCHEM	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.285	OCHEM	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.34999990463257	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.21999979019165	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1	Nc1ccc(-c2ccccc2)cc1	mol1740	Nc1ccc(-c2ccccc2)cc1
4.25	IUPAC digitized pKa	1	0	COc1ccc(-c2ccc([NH3+])cc2)cc1	COc1ccc(-c2ccc(N)cc2)cc1	mol6274	COc1ccc(-c2ccc(N)cc2)cc1
3.86	IUPAC digitized pKa	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.67	IUPAC digitized pKa	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.765	OCHEM	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.85999989509583	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.67000007629395	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.78	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
9.4	IUPAC digitized pKa	1	0	C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21	mol416	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
9.69	OCHEM	1	0	C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21	mol416	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
8.241	OCHEM	1	0	C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21	mol416	CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
4.83	IUPAC digitized pKa	1	0	Cc1c([NH3+])ccc2c1-c1ccccc1C2	Cc1c(N)ccc2c1-c1ccccc1C2	mol2186	Cc1c(N)ccc2c1-c1ccccc1C2
4.8299999	OCHEM	1	0	Cc1c([NH3+])ccc2c1-c1ccccc1C2	Cc1c(N)ccc2c1-c1ccccc1C2	mol2186	Cc1c(N)ccc2c1-c1ccccc1C2
4.82999992370606	QSARToolbox	1	0	Cc1c([NH3+])ccc2c1-c1ccccc1C2	Cc1c(N)ccc2c1-c1ccccc1C2	mol2186	Cc1c(N)ccc2c1-c1ccccc1C2
11.31	IUPAC digitized pKa	1	0	NC(=[NH2+])Cc1cccc2ccccc12	N=C(N)Cc1cccc2ccccc12	mol6276	N=C(N)Cc1cccc2ccccc12
4.42	IUPAC digitized pKa	1	0	Cc1cccc2c([NH3+])ccc(C)c12	Cc1cccc2c(N)ccc(C)c12	mol6277	Cc1cccc2c(N)ccc(C)c12
4.42000007629395	QSARToolbox	1	0	Cc1cccc2c([NH3+])ccc(C)c12	Cc1cccc2c(N)ccc(C)c12	mol6277	Cc1cccc2c(N)ccc(C)c12
4.27	IUPAC digitized pKa	1	0	Cc1cccc2cc([NH3+])cc(C)c12	Cc1cccc2cc(N)cc(C)c12	mol6278	Cc1cccc2cc(N)cc(C)c12
4.26999998092651	QSARToolbox	1	0	Cc1cccc2cc([NH3+])cc(C)c12	Cc1cccc2cc(N)cc(C)c12	mol6278	Cc1cccc2cc(N)cc(C)c12
-2.51	IUPAC digitized pKa	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	mol6280	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
-2.59	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12	mol6280	CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
4.37	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c2ccccc12	Cc1ccc(N)c2ccccc12	mol6282	Cc1ccc(N)c2ccccc12
4.36999988555908	QSARToolbox	1	0	Cc1ccc([NH3+])c2ccccc12	Cc1ccc(N)c2ccccc12	mol6282	Cc1ccc(N)c2ccccc12
4.31	IUPAC digitized pKa	1	0	Cc1cc([NH3+])cc2ccccc12	Cc1cc(N)cc2ccccc12	mol6283	Cc1cc(N)cc2ccccc12
4.30999994277954	QSARToolbox	1	0	Cc1cc([NH3+])cc2ccccc12	Cc1cc(N)cc2ccccc12	mol6283	Cc1cc(N)cc2ccccc12
2.04	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cc([NH3+])c2ccccc2c1	CS(=O)(=O)c1cc(N)c2ccccc2c1	mol6284	CS(=O)(=O)c1cc(N)c2ccccc2c1
2.40000009536743	QSARToolbox	1	0	CS(=O)(=O)c1cc([NH3+])c2ccccc2c1	CS(=O)(=O)c1cc(N)c2ccccc2c1	mol6284	CS(=O)(=O)c1cc(N)c2ccccc2c1
0.8	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc([NH3+])c2ccccc12	CS(=O)(=O)c1ccc(N)c2ccccc12	mol6285	CS(=O)(=O)c1ccc(N)c2ccccc12
0.800000011920929	QSARToolbox	1	0	CS(=O)(=O)c1ccc([NH3+])c2ccccc12	CS(=O)(=O)c1ccc(N)c2ccccc12	mol6285	CS(=O)(=O)c1ccc(N)c2ccccc12
2.77	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc2c([NH3+])cccc12	CS(=O)(=O)c1cccc2c(N)cccc12	mol6286	CS(=O)(=O)c1cccc2c(N)cccc12
2.76999998092651	QSARToolbox	1	0	CS(=O)(=O)c1cccc2c([NH3+])cccc12	CS(=O)(=O)c1cccc2c(N)cccc12	mol6286	CS(=O)(=O)c1cccc2c(N)cccc12
2.97	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2c([NH3+])cccc2c1	CS(=O)(=O)c1ccc2c(N)cccc2c1	mol6287	CS(=O)(=O)c1ccc2c(N)cccc2c1
2.97000002861023	QSARToolbox	1	0	CS(=O)(=O)c1ccc2c([NH3+])cccc2c1	CS(=O)(=O)c1ccc2c(N)cccc2c1	mol6287	CS(=O)(=O)c1ccc2c(N)cccc2c1
2.71	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2cccc([NH3+])c2c1	CS(=O)(=O)c1ccc2cccc(N)c2c1	mol6288	CS(=O)(=O)c1ccc2cccc(N)c2c1
2.71000003814697	QSARToolbox	1	0	CS(=O)(=O)c1ccc2cccc([NH3+])c2c1	CS(=O)(=O)c1ccc2cccc(N)c2c1	mol6288	CS(=O)(=O)c1ccc2cccc(N)c2c1
2.06	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc2cccc([NH3+])c12	CS(=O)(=O)c1cccc2cccc(N)c12	mol6289	CS(=O)(=O)c1cccc2cccc(N)c12
2.59999990463257	QSARToolbox	1	0	CS(=O)(=O)c1cccc2cccc([NH3+])c12	CS(=O)(=O)c1cccc2cccc(N)c12	mol6289	CS(=O)(=O)c1cccc2cccc(N)c12
-0.55	IUPAC digitized pKa	1	0	CS(=O)(=O)c1c([NH3+])ccc2ccccc12	CS(=O)(=O)c1c(N)ccc2ccccc12	mol6290	CS(=O)(=O)c1c(N)ccc2ccccc12
-0.550000011920929	QSARToolbox	1	0	CS(=O)(=O)c1c([NH3+])ccc2ccccc12	CS(=O)(=O)c1c(N)ccc2ccccc12	mol6290	CS(=O)(=O)c1c(N)ccc2ccccc12
2.61	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cc([NH3+])cc2ccccc12	CS(=O)(=O)c1cc(N)cc2ccccc12	mol6291	CS(=O)(=O)c1cc(N)cc2ccccc12
2.60999989509583	QSARToolbox	1	0	CS(=O)(=O)c1cc([NH3+])cc2ccccc12	CS(=O)(=O)c1cc(N)cc2ccccc12	mol6291	CS(=O)(=O)c1cc(N)cc2ccccc12
3.07	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc2cc([NH3+])ccc12	CS(=O)(=O)c1cccc2cc(N)ccc12	mol6292	CS(=O)(=O)c1cccc2cc(N)ccc12
3.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc2cc([NH3+])ccc12	CS(=O)(=O)c1cccc2cc(N)ccc12	mol6292	CS(=O)(=O)c1cccc2cc(N)ccc12
2.77	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2cc([NH3+])ccc2c1	CS(=O)(=O)c1ccc2cc(N)ccc2c1	mol6293	CS(=O)(=O)c1ccc2cc(N)ccc2c1
2.76999998092651	QSARToolbox	1	0	CS(=O)(=O)c1ccc2cc([NH3+])ccc2c1	CS(=O)(=O)c1ccc2cc(N)ccc2c1	mol6293	CS(=O)(=O)c1ccc2cc(N)ccc2c1
3.12	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2ccc([NH3+])cc2c1	CS(=O)(=O)c1ccc2ccc(N)cc2c1	mol6294	CS(=O)(=O)c1ccc2ccc(N)cc2c1
3.11999988555908	QSARToolbox	1	0	CS(=O)(=O)c1ccc2ccc([NH3+])cc2c1	CS(=O)(=O)c1ccc2ccc(N)cc2c1	mol6294	CS(=O)(=O)c1ccc2ccc(N)cc2c1
2.7	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc2ccc([NH3+])cc12	CS(=O)(=O)c1cccc2ccc(N)cc12	mol6295	CS(=O)(=O)c1cccc2ccc(N)cc12
2.70000004768372	QSARToolbox	1	0	CS(=O)(=O)c1cccc2ccc([NH3+])cc12	CS(=O)(=O)c1cccc2ccc(N)cc12	mol6295	CS(=O)(=O)c1cccc2ccc(N)cc12
3.32	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)Cc1ccc2ccccc2c1	ClCCN(CCCl)Cc1ccc2ccccc2c1	mol6296	ClCCN(CCCl)Cc1ccc2ccccc2c1
4.2	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)Cc1ccc2c(c1)CCCC2	ClCCN(CCCl)Cc1ccc2c(c1)CCCC2	mol6297	ClCCN(CCCl)Cc1ccc2c(c1)CCCC2
9.3	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@H](O)c1ccc2ccccc2c1	CC(C)NC[C@H](O)c1ccc2ccccc2c1	mol6303	CC(C)NCC(O)c1ccc2ccccc2c1
9.42	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)[NH2+]C[C@H](O)c1ccc2ccccc2c1	CC(C)NC[C@H](O)c1ccc2ccccc2c1	mol6303	CC(C)NCC(O)c1ccc2ccccc2c1
11.7	IUPAC digitized pKa	1	0	CC(C)NC(=[NH2+])Cc1cccc2ccccc12	CC(C)NC(=N)Cc1cccc2ccccc12	mol6305	CC(C)NC(=N)Cc1cccc2ccccc12
11.64	IUPAC digitized pKa	1	0	CCCNC(=[NH2+])Cc1cccc2ccccc12	CCCNC(=N)Cc1cccc2ccccc12	mol6307	CCCNC(=N)Cc1cccc2ccccc12
7.3	IUPAC digitized pKa	1	0	OCC[NH+](CCO)CCc1ccc2c(c1)CCCC2	OCCN(CCO)CCc1ccc2c(c1)CCCC2	mol6308	OCCN(CCO)CCc1ccc2c(c1)CCCC2
9.26	IUPAC digitized pKa	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc2c(c1)CCCC2	CC(C)NC[C@@H](O)c1ccc2c(c1)CCCC2	mol6309	CC(C)NCC(O)c1ccc2c(c1)CCCC2
9.16	IUPAC digitized pKa	1	0	C[NH2+]C[C@@H](O)c1ccc2c(c1)CCCC2	CNC[C@@H](O)c1ccc2c(c1)CCCC2	mol6310	CNCC(O)c1ccc2c(c1)CCCC2
3.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1	mol6312	Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
8.17	IUPAC digitized pKa	1	0	CC(C)[NH+](c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C	CC(C)N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C	mol6315	CC(C)N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C
2.04	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c(=O)c1	Nc1cccc(O)c(=O)c1,[NH3+]c1cccc([O-])c(=O)c1	mol6317	Nc1cccc(O)c(=O)c1
7.47	IUPAC digitized pKa	0	-1	Nc1cccc(O)c(=O)c1,[NH3+]c1cccc([O-])c(=O)c1	Nc1cccc([O-])c(=O)c1	mol6317	Nc1cccc(O)c(=O)c1
2.62	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)c(=O)cc1	Nc1ccc(O)c(=O)cc1,[NH3+]c1ccc([O-])c(=O)cc1	mol6318	Nc1ccc(O)c(=O)cc1
2.24	IUPAC digitized pKa	1	0	[NH3+]c1cccccc1=O	Nc1cccccc1=O	mol6319	Nc1cccccc1=O
3.33	IUPAC digitized pKa	1	0	[NH3+]c1ccccc(=O)c1	Nc1ccccc(=O)c1	mol6320	Nc1ccccc(=O)c1
3.61	IUPAC digitized pKa	1	0	[NH3+]c1cccc(=O)cc1	Nc1cccc(=O)cc1	mol6321	Nc1cccc(=O)cc1
2.39	IUPAC digitized pKa	1	0	COc1ccccc([NH3+])c1=O	COc1ccccc(N)c1=O	mol6322	COc1ccccc(N)c1=O
2.89	IUPAC digitized pKa	1	0	COc1c([NH3+])ccccc1=O	COc1c(N)ccccc1=O	mol6323	COc1c(N)ccccc1=O
3.08	IUPAC digitized pKa	1	0	COc1cccc([NH3+])cc1=O	COc1cccc(N)cc1=O	mol6324	COc1cccc(N)cc1=O
3.53	IUPAC digitized pKa	1	0	COc1cc([NH3+])cccc1=O	COc1cc(N)cccc1=O	mol6325	COc1cc(N)cccc1=O
3.42	IUPAC digitized pKa	1	0	COc1ccc([NH3+])ccc1=O	COc1ccc(N)ccc1=O	mol6326	COc1ccc(N)ccc1=O
10.3	IUPAC digitized pKa	1	0	C[NH+]1CCCCCC1	CN1CCCCCC1	mol210	CN1CCCCCC1
10.96	Datawarrior	1	0	C[NH+]1CCCCCC1	CN1CCCCCC1	mol210	CN1CCCCCC1
9.9	IUPAC digitized pKa	1	0	NCC[NH2+]C[C@@H]1CCCO1,[NH3+]CCNC[C@@H]1CCCO1	NCCNC[C@@H]1CCCO1	mol6327	NCCNCC1CCCO1
6.73	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]C[C@@H]1CCCO1	NCC[NH2+]C[C@@H]1CCCO1,[NH3+]CCNC[C@@H]1CCCO1	mol6327	NCCNCC1CCCO1
9.22	IUPAC digitized pKa	1	0	C1CO[C@@H](CNCC[NH2+][C@@H]2CCCO2)C1,C1CO[C@@H](C[NH2+]CCN[C@@H]2CCCO2)C1	C1CO[C@@H](CNCCN[C@@H]2CCCO2)C1	mol6328	C1COC(CNCCNC2CCCO2)C1
6.23	IUPAC digitized pKa	2	1	C1CO[C@@H](C[NH2+]CC[NH2+][C@@H]2CCCO2)C1	C1CO[C@@H](CNCC[NH2+][C@@H]2CCCO2)C1,C1CO[C@@H](C[NH2+]CCN[C@@H]2CCCO2)C1	mol6328	C1COC(CNCCNC2CCCO2)C1
8.35	IUPAC digitized pKa	1	0	C=C(C)C(=O)OCC[NH+]1CCCCC1	C=C(C)C(=O)OCCN1CCCCC1	mol6329	C=C(C)C(=O)OCCN1CCCCC1
10.78	IUPAC digitized pKa	1	0	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	NCC[C@H]1CCCCN1	mol6330	NCCC1CCCCN1
8.79	IUPAC digitized pKa	2	1	[NH3+]CC[C@H]1CCCC[NH2+]1	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	mol6330	NCCC1CCCCN1
10.37	IUPAC digitized pKa	1	0	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	NCC[C@H]1CCCCN1	mol6330	NCCC1CCCCN1
8.33	IUPAC digitized pKa	2	1	[NH3+]CC[C@H]1CCCC[NH2+]1	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	mol6330	NCCC1CCCCN1
10.1	IUPAC digitized pKa	1	0	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	NCC[C@H]1CCCCN1	mol6330	NCCC1CCCCN1
8.07	IUPAC digitized pKa	2	1	[NH3+]CC[C@H]1CCCC[NH2+]1	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	mol6330	NCCC1CCCCN1
9.87	IUPAC digitized pKa	1	0	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	NCC[C@H]1CCCCN1	mol6330	NCCC1CCCCN1
7.81	IUPAC digitized pKa	2	1	[NH3+]CC[C@H]1CCCC[NH2+]1	[NH3+]CC[C@H]1CCCCN1,NCC[C@H]1CCCC[NH2+]1	mol6330	NCCC1CCCCN1
9.97	IUPAC digitized pKa	1	0	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	NC[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
6.54	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]1CCCC[NH2+]1	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
9.7	IUPAC digitized pKa	1	0	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	NC[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
6.33	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]1CCCC[NH2+]1	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
9.46	IUPAC digitized pKa	1	0	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	NC[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
6.12	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]1CCCC[NH2+]1	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
9.21	IUPAC digitized pKa	1	0	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	NC[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
5.77	IUPAC digitized pKa	2	1	[NH3+]C[C@@H]1CCCC[NH2+]1	NC[C@@H]1CCCC[NH2+]1,[NH3+]C[C@@H]1CCCCN1	mol6331	NCC1CCCCN1
1.98	IUPAC digitized pKa	1	0	O=C(O)C[NH+]1CCCCC1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	mol6332	O=C(O)CN1CCCCC1
10.2	IUPAC digitized pKa	0	-1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	O=C([O-])CN1CCCCC1	mol6332	O=C(O)CN1CCCCC1
2.13	IUPAC digitized pKa	1	0	O=C(O)C[NH+]1CCCCC1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	mol6332	O=C(O)CN1CCCCC1
10.25	IUPAC digitized pKa	0	-1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	O=C([O-])CN1CCCCC1	mol6332	O=C(O)CN1CCCCC1
10.35	Datawarrior	0	-1	O=C(O)CN1CCCCC1,O=C([O-])C[NH+]1CCCCC1	O=C([O-])CN1CCCCC1	mol6332	O=C(O)CN1CCCCC1
2.54	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CCC[C@@H](C(=O)O)N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
10.12	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1,O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
2.87	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CCC[C@@H](C(=O)O)N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
9.92	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1,O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
9.9200001	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1,O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
1.8	OCHEM	0	-1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CCC[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1,O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)N1	mol6333	O=C(O)C1CCCC(C(=O)O)N1
6.1	IUPAC digitized pKa	1	0	CC1(C)CC(O)CC(C)(C)[NH+]1O	CC1(C)CC(O)CC(C)(C)N1O	mol6334	CC1(C)CC(O)CC(C)(C)N1O
10.02	IUPAC digitized pKa	1	0	C[C@@H]1CCC[NH+](C)C1	C[C@@H]1CCCN(C)C1	mol6335	CC1CCCN(C)C1
10.05	IUPAC digitized pKa	1	0	CC1CC[NH+](C)CC1	CC1CCN(C)CC1	mol2516	CC1CCN(C)CC1
10.73	IUPAC digitized pKa	1	0	C[C@H]1CC[NH2+][C@@H](C)C1	C[C@H]1CCN[C@@H](C)C1	mol6336	C[C@H]1CCN[C@@H](C)C1
10.67	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+][C@@H](C)C1	C[C@@H]1CCN[C@@H](C)C1	mol6337	C[C@@H]1CCN[C@@H](C)C1
10.38	IUPAC digitized pKa	1	0	CC1(C)CCC[NH2+]C1	CC1(C)CCCNC1	mol1567	CC1(C)CCCNC1
9.25	IUPAC digitized pKa	1	0	C=C1CC[NH+](C)[C@H](C)C1	C=C1CCN(C)[C@H](C)C1	mol6338	C=C1CCN(C)C(C)C1
9.09	IUPAC digitized pKa	1	0	C=C1CC[NH+](C)C[C@H]1C	C=C1CCN(C)C[C@H]1C	mol6339	C=C1CCN(C)CC1C
10.89	IUPAC digitized pKa	1	0	CCC1CC[NH2+]CC1	CCC1CCNCC1	mol6340	CCC1CCNCC1
10.33	IUPAC digitized pKa	1	0	CC[NH+]1CCC[C@@H](C)C1	CCN1CCC[C@@H](C)C1	mol6341	CCN1CCCC(C)C1
10.28	IUPAC digitized pKa	1	0	CC[NH+]1CCC(C)CC1	CCN1CCC(C)CC1	mol1572	CCN1CCC(C)CC1
10.05	IUPAC digitized pKa	1	0	CC1(C)CC(O)CC(C)(C)[NH2+]1	CC1(C)CC(O)CC(C)(C)N1	mol1574	CC1(C)CC(O)CC(C)(C)N1
4.3	IUPAC digitized pKa	1	0	CC1(C)CC(=O)CC(C)(C)[NH+]1O	CC1(C)CC(=O)CC(C)(C)N1O	mol6343	CC1(C)CC(=O)CC(C)(C)N1O
10.44	IUPAC digitized pKa	1	0	CC(C)C[NH+]1CCCCC1	CC(C)CN1CCCCC1	mol1575	CC(C)CN1CCCCC1
10.47	AttenGpKa training set	1	0	CC(C)C[NH+]1CCCCC1	CC(C)CN1CCCCC1	mol1575	CC(C)CN1CCCCC1
10.75	IUPAC digitized pKa	1	0	CC(C)[C@@H]1CCC[NH2+]C1	CC(C)[C@@H]1CCCNC1	mol6344	CC(C)C1CCCNC1
10.85	IUPAC digitized pKa	1	0	CC(C)C1CC[NH2+]CC1	CC(C)C1CCNCC1	mol2517	CC(C)C1CCNCC1
10.47	IUPAC digitized pKa	1	0	CC(C)=C1CCC[NH2+]C1	CC(C)=C1CCCNC1	mol1577	CC(C)=C1CCCNC1
10.78	IUPAC digitized pKa	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
10.89	Datawarrior	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
11.23	OCHEM	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
11.3	AttenGpKa training set	1	0	CC1CC[NH2+]CC1	CC1CCNCC1	mol1799	CC1CCNCC1
8.37	IUPAC digitized pKa	1	0	C=C(C)CC(=O)O[C@@H](C)[NH+]1CCCCC1	C=C(C)CC(=O)O[C@@H](C)N1CCCCC1	mol6345	C=C(C)CC(=O)OC(C)N1CCCCC1
9.31	IUPAC digitized pKa	1	0	C=C1CCC[NH+](C)C1	C=C1CCCN(C)C1	mol1579	C=C1CCCN(C)C1
9.03	IUPAC digitized pKa	1	0	C=C1CC[NH+](C)CC1	C=C1CCN(C)CC1	mol1580	C=C1CCN(C)CC1
9.43	IUPAC digitized pKa	1	0	C[NH+]1CC(C)(C)CC(C)(C)C1	CN1CC(C)(C)CC(C)(C)C1	mol1582	CN1CC(C)(C)CC(C)(C)C1
9.43000030517578	QSARToolbox	1	0	C[NH+]1CC(C)(C)CC(C)(C)C1	CN1CC(C)(C)CC(C)(C)C1	mol1582	CN1CC(C)(C)CC(C)(C)C1
10.1	IUPAC digitized pKa	1	0	CC1(C)C[NH2+]CC(C)(C)C1	CC1(C)CNCC(C)(C)C1	mol1583	CC1(C)CNCC(C)(C)C1
7.9	IUPAC digitized pKa	1	0	CC1(C)CC(=O)CC(C)(C)[NH2+]1	CC1(C)CC(=O)CC(C)(C)N1	mol234	CC1(C)CC(=O)CC(C)(C)N1
8.0	AttenGpKa training set	1	0	CC1(C)CC(=O)CC(C)(C)[NH2+]1	CC1(C)CC(=O)CC(C)(C)N1	mol234	CC1(C)CC(=O)CC(C)(C)N1
10.09	IUPAC digitized pKa	1	0	C[C@H]1CC[NH+](C)[C@@H](C)C1	C[C@H]1CCN(C)[C@@H](C)C1	mol1584	C[C@H]1CCN(C)[C@@H](C)C1
10.37	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH+](C)[C@@H](C)C1	C[C@@H]1CCN(C)[C@@H](C)C1	mol6347	C[C@@H]1CCN(C)[C@@H](C)C1
10.64	IUPAC digitized pKa	1	0	C[C@H]1CCC[C@H](C)[NH+]1C	C[C@H]1CCC[C@H](C)N1C	mol6348	C[C@H]1CCC[C@H](C)N1C
9.77	IUPAC digitized pKa	1	0	C[NH+]1CCCC(C)(C)C1	CN1CCCC(C)(C)C1	mol2518	CN1CCCC(C)(C)C1
9.77000045776367	QSARToolbox	1	0	C[NH+]1CCCC(C)(C)C1	CN1CCCC(C)(C)C1	mol2518	CN1CCCC(C)(C)C1
10.0	IUPAC digitized pKa	1	0	C[C@@H]1C[C@H](C)C[NH+](C)C1	C[C@@H]1C[C@H](C)CN(C)C1	mol1585	C[C@@H]1C[C@H](C)CN(C)C1
9.99	IUPAC digitized pKa	1	0	C[C@H]1C[C@H](C)C[NH+](C)C1	C[C@H]1C[C@H](C)CN(C)C1	mol6349	C[C@H]1C[C@H](C)CN(C)C1
3.85	IUPAC digitized pKa	1	0	CC(=O)OCc1cccc[nH+]1	CC(=O)OCc1ccccn1	mol6350	CC(=O)OCc1ccccn1
2.81	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.73	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.64	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.58	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.51	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.68	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.87	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.83	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
-0.46	Datawarrior	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
-0.46000001	OCHEM	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.545	OCHEM	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.73000001907349	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.57999992370605	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.76	AttenGpKa training set	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
3.51	IUPAC digitized pKa	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.71	IUPAC digitized pKa	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.59	IUPAC digitized pKa	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.43	IUPAC digitized pKa	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.33	IUPAC digitized pKa	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.6	Datawarrior	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.5999999	OCHEM	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
3.38	OCHEM	1	0	CC(=O)c1cc[nH+]cc1	CC(=O)c1ccncc1	mol6352	CC(=O)c1ccncc1
2.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Br)n1,Nc1cccc(Br)[nH+]1	Nc1cccc(Br)n1	mol1586	Nc1cccc(Br)n1
2.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc(Br)n1,Nc1cccc(Br)[nH+]1	Nc1cccc(Br)n1	mol1586	Nc1cccc(Br)n1
1.95	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)ccn1,[NH3+]c1cc(C(=O)[O-])cc[nH+]1,Nc1cc(C(=O)O)cc[nH+]1	[NH3+]c1cc(C(=O)[O-])ccn1,Nc1cc(C(=O)O)ccn1,Nc1cc(C(=O)[O-])cc[nH+]1	mol6353	Nc1cc(C(=O)O)ccn1
6.37	IUPAC digitized pKa	0	-1	[NH3+]c1cc(C(=O)[O-])ccn1,Nc1cc(C(=O)O)ccn1,Nc1cc(C(=O)[O-])cc[nH+]1	Nc1cc(C(=O)[O-])ccn1	mol6353	Nc1cc(C(=O)O)ccn1
1.37	IUPAC digitized pKa	1	0	[NH3+]c1cc[nH+]cc1NC(=O)C(=O)[O-],[NH3+]c1ccncc1NC(=O)C(=O)O,Nc1cc[nH+]cc1NC(=O)C(=O)O	[NH3+]c1ccncc1NC(=O)C(=O)[O-],Nc1cc[nH+]cc1NC(=O)C(=O)[O-],Nc1ccncc1NC(=O)C(=O)O	mol6354	Nc1ccncc1NC(=O)C(=O)O
8.09	IUPAC digitized pKa	0	-1	[NH3+]c1ccncc1NC(=O)C(=O)[O-],Nc1cc[nH+]cc1NC(=O)C(=O)[O-],Nc1ccncc1NC(=O)C(=O)O	Nc1ccncc1NC(=O)C(=O)[O-]	mol6354	Nc1ccncc1NC(=O)C(=O)O
5.7	IUPAC digitized pKa	1	0	Nc1cc(Cl)cc[nH+]1,[NH3+]c1cc(Cl)ccn1	Nc1cc(Cl)ccn1	mol1587	Nc1cc(Cl)ccn1
5.69999980926514	QSARToolbox	1	0	Nc1cc(Cl)cc[nH+]1,[NH3+]c1cc(Cl)ccn1	Nc1cc(Cl)ccn1	mol1587	Nc1cc(Cl)ccn1
3.41	IUPAC digitized pKa	1	0	N#Cc1ccc([NH3+])nc1,N#Cc1ccc(N)[nH+]c1	N#Cc1ccc(N)nc1	mol1588	N#Cc1ccc(N)nc1
3.41000008583069	QSARToolbox	1	0	N#Cc1ccc([NH3+])nc1,N#Cc1ccc(N)[nH+]c1	N#Cc1ccc(N)nc1	mol1588	N#Cc1ccc(N)nc1
3.46	AttenGpKa training set	1	0	N#Cc1ccc([NH3+])nc1,N#Cc1ccc(N)[nH+]c1	N#Cc1ccc(N)nc1	mol1588	N#Cc1ccc(N)nc1
1.8	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.19	IUPAC digitized pKa	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.2	OCHEM	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,Nc1cc(C(=O)O)nc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.1899995803833	QSARToolbox	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
2.75	IUPAC digitized pKa	1	0	[NH3+]c1ncc(Cl)cc1Cl,Nc1[nH+]cc(Cl)cc1Cl	Nc1ncc(Cl)cc1Cl	mol2519	Nc1ncc(Cl)cc1Cl
2.67	AttenGpKa training set	1	0	[NH3+]c1ncc(Cl)cc1Cl,Nc1[nH+]cc(Cl)cc1Cl	Nc1ncc(Cl)cc1Cl	mol2519	Nc1ncc(Cl)cc1Cl
0.73	IUPAC digitized pKa	1	0	[NH3+]c1cnc(Cl)cc1Cl,Nc1c[nH+]c(Cl)cc1Cl	Nc1cnc(Cl)cc1Cl	mol6357	Nc1cnc(Cl)cc1Cl
0.730000019073486	QSARToolbox	1	0	[NH3+]c1cnc(Cl)cc1Cl,Nc1c[nH+]c(Cl)cc1Cl	Nc1cnc(Cl)cc1Cl	mol6357	Nc1cnc(Cl)cc1Cl
2.94	IUPAC digitized pKa	1	0	Cn1cccc([NH3+])c1=O	Cn1cccc(N)c1=O	mol6358	Cn1cccc(N)c1=O
3.88	IUPAC digitized pKa	1	0	Cn1ccc(=O)c([NH3+])c1	Cn1ccc(=O)c(N)c1	mol6359	Cn1ccc(=O)c(N)c1
-0.17	IUPAC digitized pKa	2	1	Cn1ccc(=[OH+])c([NH3+])c1	Cn1ccc(=O)c([NH3+])c1	mol6359	Cn1ccc(=O)c(N)c1
3.91	IUPAC digitized pKa	1	0	Cn1ccc(=O)c([NH3+])c1	Cn1ccc(=O)c(N)c1	mol6359	Cn1ccc(=O)c(N)c1
3.8	IUPAC digitized pKa	1	0	Cn1cc([NH3+])ccc1=O	Cn1cc(N)ccc1=O	mol6360	Cn1cc(N)ccc1=O
2.09	IUPAC digitized pKa	1	0	Cn1c([NH3+])cccc1=O	Cn1c(N)cccc1=O	mol6361	Cn1c(N)cccc1=O
3.84	IUPAC digitized pKa	1	0	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	mol1591	Nc1cnccc1O
11.38	IUPAC digitized pKa	0	-1	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	Nc1cnccc1[O-]	mol1591	Nc1cnccc1O
3.86	IUPAC digitized pKa	1	0	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	mol1591	Nc1cnccc1O
11.27	IUPAC digitized pKa	0	-1	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	Nc1cnccc1[O-]	mol1591	Nc1cnccc1O
0.04	IUPAC digitized pKa	2	1	[NH3+]c1c[nH+]ccc1O	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	mol1591	Nc1cnccc1O
0.400000005960465	QSARToolbox	2	1	[NH3+]c1c[nH+]ccc1O	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	mol1591	Nc1cnccc1O
3.83999991416931	QSARToolbox	1	0	[NH3+]c1c[nH+]ccc1[O-],[NH3+]c1cnccc1O,Nc1c[nH+]ccc1O	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	mol1591	Nc1cnccc1O
11.3800001144409	QSARToolbox	0	-1	Nc1cnccc1O,Nc1c[nH+]ccc1[O-],[NH3+]c1cnccc1[O-]	Nc1cnccc1[O-]	mol1591	Nc1cnccc1O
4.73	IUPAC digitized pKa	1	0	CCOC(=O)c1cccnc1[NH3+],CCOC(=O)c1ccc[nH+]c1N	CCOC(=O)c1cccnc1N	mol1589	CCOC(=O)c1cccnc1N
5.25	IUPAC digitized pKa	1	0	CCOC(=O)c1ccnc([NH3+])c1,CCOC(=O)c1cc[nH+]c(N)c1	CCOC(=O)c1ccnc(N)c1	mol1590	CCOC(=O)c1ccnc(N)c1
9.51	IUPAC digitized pKa	1	0	[NH3+]CCNCCc1ccccn1,NCC[NH2+]CCc1ccccn1,NCCNCCc1cccc[nH+]1	NCCNCCc1ccccn1	mol6362	NCCNCCc1ccccn1
6.59	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]CCc1ccccn1,NCC[NH2+]CCc1cccc[nH+]1,[NH3+]CCNCCc1cccc[nH+]1	[NH3+]CCNCCc1ccccn1,NCC[NH2+]CCc1ccccn1,NCCNCCc1cccc[nH+]1	mol6362	NCCNCCc1ccccn1
3.5	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CCc1cccc[nH+]1	[NH3+]CC[NH2+]CCc1ccccn1,NCC[NH2+]CCc1cccc[nH+]1,[NH3+]CCNCCc1cccc[nH+]1	mol6362	NCCNCCc1ccccn1
9.78	IUPAC digitized pKa	1	0	NCC[NH2+]CCc1cccnc1,NCCNCCc1ccc[nH+]c1,[NH3+]CCNCCc1cccnc1	NCCNCCc1cccnc1	mol6363	NCCNCCc1cccnc1
6.76	IUPAC digitized pKa	2	1	NCC[NH2+]CCc1ccc[nH+]c1,[NH3+]CCNCCc1ccc[nH+]c1,[NH3+]CC[NH2+]CCc1cccnc1	NCC[NH2+]CCc1cccnc1,NCCNCCc1ccc[nH+]c1,[NH3+]CCNCCc1cccnc1	mol6363	NCCNCCc1cccnc1
4.61	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]CCc1ccc[nH+]c1	NCC[NH2+]CCc1ccc[nH+]c1,[NH3+]CCNCCc1ccc[nH+]c1,[NH3+]CC[NH2+]CCc1cccnc1	mol6363	NCCNCCc1cccnc1
9.54	IUPAC digitized pKa	1	0	NCCNCc1cccc[nH+]1,[NH3+]CCNCc1ccccn1,NCC[NH2+]Cc1ccccn1	NCCNCc1ccccn1	mol6364	NCCNCc1ccccn1
5.91	IUPAC digitized pKa	2	1	NCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCNCc1cccc[nH+]1,[NH3+]CC[NH2+]Cc1ccccn1	NCCNCc1cccc[nH+]1,[NH3+]CCNCc1ccccn1,NCC[NH2+]Cc1ccccn1	mol6364	NCCNCc1ccccn1
1.84	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]Cc1cccc[nH+]1	NCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCNCc1cccc[nH+]1,[NH3+]CC[NH2+]Cc1ccccn1	mol6364	NCCNCc1ccccn1
9.78	IUPAC digitized pKa	1	0	NCCNCc1cccc[nH+]1,[NH3+]CCNCc1ccccn1,NCC[NH2+]Cc1ccccn1	NCCNCc1ccccn1	mol6364	NCCNCc1ccccn1
5.74	IUPAC digitized pKa	2	1	NCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCNCc1cccc[nH+]1,[NH3+]CC[NH2+]Cc1ccccn1	NCCNCc1cccc[nH+]1,[NH3+]CCNCc1ccccn1,NCC[NH2+]Cc1ccccn1	mol6364	NCCNCc1ccccn1
2.33	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]Cc1cccc[nH+]1	NCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCNCc1cccc[nH+]1,[NH3+]CC[NH2+]Cc1ccccn1	mol6364	NCCNCc1ccccn1
9.64	IUPAC digitized pKa	1	0	NCC[NH2+]Cc1cccnc1,NCCNCc1ccc[nH+]c1,[NH3+]CCNCc1cccnc1	NCCNCc1cccnc1	mol6365	NCCNCc1cccnc1
5.99	IUPAC digitized pKa	2	1	[NH3+]CC[NH2+]Cc1cccnc1,[NH3+]CCNCc1ccc[nH+]c1,NCC[NH2+]Cc1ccc[nH+]c1	NCC[NH2+]Cc1cccnc1,NCCNCc1ccc[nH+]c1,[NH3+]CCNCc1cccnc1	mol6365	NCCNCc1cccnc1
3.31	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]Cc1ccc[nH+]c1	[NH3+]CC[NH2+]Cc1cccnc1,[NH3+]CCNCc1ccc[nH+]c1,NCC[NH2+]Cc1ccc[nH+]c1	mol6365	NCCNCc1cccnc1
9.6	IUPAC digitized pKa	1	0	NCCNCc1cc[nH+]cc1,[NH3+]CCNCc1ccncc1,NCC[NH2+]Cc1ccncc1	NCCNCc1ccncc1	mol6366	NCCNCc1ccncc1
5.81	IUPAC digitized pKa	2	1	NCC[NH2+]Cc1cc[nH+]cc1,[NH3+]CCNCc1cc[nH+]cc1,[NH3+]CC[NH2+]Cc1ccncc1	NCCNCc1cc[nH+]cc1,[NH3+]CCNCc1ccncc1,NCC[NH2+]Cc1ccncc1	mol6366	NCCNCc1ccncc1
3.44	IUPAC digitized pKa	3	2	[NH3+]CC[NH2+]Cc1cc[nH+]cc1	NCC[NH2+]Cc1cc[nH+]cc1,[NH3+]CCNCc1cc[nH+]cc1,[NH3+]CC[NH2+]Cc1ccncc1	mol6366	NCCNCc1ccncc1
5.04	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)ccn1,Nc1cc(O)cc[nH+]1,[NH3+]c1cc([O-])cc[nH+]1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	mol6367	Nc1cc(O)ccn1
10.69	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	Nc1cc([O-])ccn1	mol6367	Nc1cc(O)ccn1
10.7	OCHEM	0	-1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	Nc1cc([O-])ccn1	mol6367	Nc1cc(O)ccn1
5.40000009536743	QSARToolbox	1	0	[NH3+]c1cc(O)ccn1,Nc1cc(O)cc[nH+]1,[NH3+]c1cc([O-])cc[nH+]1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	mol6367	Nc1cc(O)ccn1
1.69000005722046	QSARToolbox	1	0	[NH3+]c1cc(O)ccn1,Nc1cc(O)cc[nH+]1,[NH3+]c1cc([O-])cc[nH+]1	[NH3+]c1cc([O-])ccn1,Nc1cc([O-])cc[nH+]1,Nc1cc(O)ccn1	mol6367	Nc1cc(O)ccn1
2.32	IUPAC digitized pKa	1	0	Nc1cccc(O)[nH+]1,[NH3+]c1cccc(O)n1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	mol6368	Nc1cccc(O)n1
11.38	IUPAC digitized pKa	0	-1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	Nc1cccc([O-])n1	mol6368	Nc1cccc(O)n1
-6.11999988555908	QSARToolbox	2	1	[NH3+]c1cccc(O)[nH+]1	Nc1cccc(O)[nH+]1,[NH3+]c1cccc(O)n1	mol6368	Nc1cccc(O)n1
2.3199999332428	QSARToolbox	1	0	Nc1cccc(O)[nH+]1,[NH3+]c1cccc(O)n1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	mol6368	Nc1cccc(O)n1
11.3800001144409	QSARToolbox	0	-1	[NH3+]c1cccc([O-])n1,Nc1cccc(O)n1	Nc1cccc([O-])n1	mol6368	Nc1cccc(O)n1
2.78	IUPAC digitized pKa	1	0	Nc1ccc[nH+]c1O,[NH3+]c1cccnc1O	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	mol6369	Nc1cccnc1O
12.57	IUPAC digitized pKa	0	-1	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	Nc1cccnc1[O-]	mol6369	Nc1cccnc1O
-3.59999990463257	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1O	Nc1ccc[nH+]c1O,[NH3+]c1cccnc1O	mol6369	Nc1cccnc1O
2.77999997138977	QSARToolbox	1	0	Nc1ccc[nH+]c1O,[NH3+]c1cccnc1O	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	mol6369	Nc1cccnc1O
12.5699996948242	QSARToolbox	0	-1	Nc1cccnc1O,[NH3+]c1cccnc1[O-]	Nc1cccnc1[O-]	mol6369	Nc1cccnc1O
2.65	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)c1,Nc1cc[nH+]c(O)c1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	mol6370	Nc1ccnc(O)c1
13.54	OCHEM	0	-1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	Nc1ccnc([O-])c1	mol6370	Nc1ccnc(O)c1
-5.1399998664856	QSARToolbox	2	1	[NH3+]c1cc[nH+]c(O)c1	[NH3+]c1ccnc(O)c1,Nc1cc[nH+]c(O)c1	mol6370	Nc1ccnc(O)c1
2.65000009536743	QSARToolbox	1	0	[NH3+]c1ccnc(O)c1,Nc1cc[nH+]c(O)c1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	mol6370	Nc1ccnc(O)c1
13.539999961853	QSARToolbox	0	-1	[NH3+]c1ccnc([O-])c1,Nc1ccnc(O)c1	Nc1ccnc([O-])c1	mol6370	Nc1ccnc(O)c1
-0.61	IUPAC digitized pKa	2	1	[NH3+]c1ccc(O)[nH+]c1	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	mol6371	Nc1ccc(O)nc1
3.77	IUPAC digitized pKa	1	0	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
11.65	IUPAC digitized pKa	0	-1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	Nc1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
-0.610000014305115	QSARToolbox	2	1	[NH3+]c1ccc(O)[nH+]c1	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	mol6371	Nc1ccc(O)nc1
3.76999998092651	QSARToolbox	1	0	Nc1ccc(O)[nH+]c1,[NH3+]c1ccc(O)nc1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
11.6499996185303	QSARToolbox	0	-1	Nc1ccc(O)nc1,[NH3+]c1ccc([O-])nc1	Nc1ccc([O-])nc1	mol6371	Nc1ccc(O)nc1
9.22	IUPAC digitized pKa	0	-1	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	Nc1cnccc1[S-]	mol6372	Nc1cnccc1S
9.2	OCHEM	0	-1	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	Nc1cnccc1[S-]	mol6372	Nc1cnccc1S
1.60000002384186	QSARToolbox	1	0	[NH3+]c1cnccc1S,Nc1c[nH+]ccc1S,[NH3+]c1c[nH+]ccc1[S-]	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	mol6372	Nc1cnccc1S
9.22000026702881	QSARToolbox	0	-1	Nc1cnccc1S,Nc1c[nH+]ccc1[S-],[NH3+]c1cnccc1[S-]	Nc1cnccc1[S-]	mol6372	Nc1cnccc1S
7.62	IUPAC digitized pKa	1	0	COc1ccnc([NH3+])c1,COc1cc[nH+]c(N)c1	COc1ccnc(N)c1	mol2187	COc1ccnc(N)c1
7.61999988555908	QSARToolbox	1	0	COc1ccnc([NH3+])c1,COc1cc[nH+]c(N)c1	COc1ccnc(N)c1	mol2187	COc1ccnc(N)c1
-6.94000005722046	QSARToolbox	2	1	COc1cc[nH+]c([NH3+])c1	COc1ccnc([NH3+])c1,COc1cc[nH+]c(N)c1	mol2187	COc1ccnc(N)c1
4.64	IUPAC digitized pKa	1	0	COc1cccc(N)[nH+]1,COc1cccc([NH3+])n1	COc1cccc(N)n1	mol1592	COc1cccc(N)n1
4.6399998664856	QSARToolbox	1	0	COc1cccc(N)[nH+]1,COc1cccc([NH3+])n1	COc1cccc(N)n1	mol1592	COc1cccc(N)n1
3.35	IUPAC digitized pKa	1	0	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	COc1ncccc1N	mol6373	COc1ncccc1N
-0.96	IUPAC digitized pKa	2	1	COc1[nH+]cccc1[NH3+]	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	mol6373	COc1ncccc1N
3.34999990463257	QSARToolbox	1	0	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	COc1ncccc1N	mol6373	COc1ncccc1N
-0.959999978542328	QSARToolbox	2	1	COc1[nH+]cccc1[NH3+]	COc1[nH+]cccc1N,COc1ncccc1[NH3+]	mol6373	COc1ncccc1N
7.3	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	COc1ccncc1N	mol6374	COc1ccncc1N
-0.62	IUPAC digitized pKa	2	1	COc1cc[nH+]cc1[NH3+]	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	mol6374	COc1ccncc1N
7.52	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	COc1ccncc1N	mol6374	COc1ccncc1N
7.41	OCHEM	1	0	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	COc1ccncc1N	mol6374	COc1ccncc1N
7.30000019073486	QSARToolbox	1	0	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	COc1ccncc1N	mol6374	COc1ccncc1N
-0.620000004768372	QSARToolbox	2	1	COc1cc[nH+]cc1[NH3+]	COc1cc[nH+]cc1N,COc1ccncc1[NH3+]	mol6374	COc1ccncc1N
7.05	IUPAC digitized pKa	1	0	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	COc1cc(N)ccn1	mol6375	COc1cc(N)ccn1
7.5	QSARToolbox	1	0	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	COc1cc(N)ccn1	mol6375	COc1cc(N)ccn1
-5.8600001335144	QSARToolbox	2	1	COc1cc([NH3+])cc[nH+]1	COc1cc(N)cc[nH+]1,COc1cc([NH3+])ccn1	mol6375	COc1cc(N)ccn1
4.28	IUPAC digitized pKa	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
0.05	IUPAC digitized pKa	2	1	COc1ccc([NH3+])c[nH+]1	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	mol6376	COc1ccc(N)cn1
4.24	Datawarrior	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
4.2399998	OCHEM	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
4.28000020980835	QSARToolbox	1	0	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	COc1ccc(N)cn1	mol6376	COc1ccc(N)cn1
0.5	QSARToolbox	2	1	COc1ccc([NH3+])c[nH+]1	COc1ccc([NH3+])cn1,COc1ccc(N)c[nH+]1	mol6376	COc1ccc(N)cn1
4.78	IUPAC digitized pKa	1	0	COC(=O)c1cccnc1[NH3+],COC(=O)c1ccc[nH+]c1N	COC(=O)c1cccnc1N	mol1593	COC(=O)c1cccnc1N
5.21	IUPAC digitized pKa	1	0	COC(=O)c1cc[nH+]c(N)c1,COC(=O)c1ccnc([NH3+])c1	COC(=O)c1ccnc(N)c1	mol1594	COC(=O)c1ccnc(N)c1
9.57	IUPAC digitized pKa	1	0	CNc1ccncc1[NH3+],C[NH2+]c1ccncc1N,CNc1cc[nH+]cc1N	CNc1ccncc1N	mol6377	CNc1ccncc1N
0.38	IUPAC digitized pKa	2	1	C[NH2+]c1ccncc1[NH3+],CNc1cc[nH+]cc1[NH3+],C[NH2+]c1cc[nH+]cc1N	CNc1ccncc1[NH3+],C[NH2+]c1ccncc1N,CNc1cc[nH+]cc1N	mol6377	CNc1ccncc1N
9.37	IUPAC digitized pKa	1	0	CNc1cnccc1[NH3+],CNc1c[nH+]ccc1N,C[NH2+]c1cnccc1N	CNc1cnccc1N	mol6378	CNc1cnccc1N
0.12	IUPAC digitized pKa	2	1	CNc1c[nH+]ccc1[NH3+],C[NH2+]c1cnccc1[NH3+],C[NH2+]c1c[nH+]ccc1N	CNc1cnccc1[NH3+],CNc1c[nH+]ccc1N,C[NH2+]c1cnccc1N	mol6378	CNc1cnccc1N
9.14	Datawarrior	1	0	CNc1cnccc1[NH3+],CNc1c[nH+]ccc1N,C[NH2+]c1cnccc1N	CNc1cnccc1N	mol6378	CNc1cnccc1N
9.1400003	OCHEM	1	0	CNc1cnccc1[NH3+],CNc1c[nH+]ccc1N,C[NH2+]c1cnccc1N	CNc1cnccc1N	mol6378	CNc1cnccc1N
3.58	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])cnc1[NH3+],Cc1cc([N+](=O)[O-])c[nH+]c1N	Cc1cc([N+](=O)[O-])cnc1N	mol1595	Cc1cc([N+](=O)[O-])cnc1N
3.57999992370605	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])cnc1[NH3+],Cc1cc([N+](=O)[O-])c[nH+]c1N	Cc1cc([N+](=O)[O-])cnc1N	mol1595	Cc1cc([N+](=O)[O-])cnc1N
2.98	IUPAC digitized pKa	1	0	Cc1cnc([NH3+])c([N+](=O)[O-])c1,Cc1c[nH+]c(N)c([N+](=O)[O-])c1	Cc1cnc(N)c([N+](=O)[O-])c1	mol1596	Cc1cnc(N)c([N+](=O)[O-])c1
2.98000001907349	QSARToolbox	1	0	Cc1cnc([NH3+])c([N+](=O)[O-])c1,Cc1c[nH+]c(N)c([N+](=O)[O-])c1	Cc1cnc(N)c([N+](=O)[O-])c1	mol1596	Cc1cnc(N)c([N+](=O)[O-])c1
3.03	IUPAC digitized pKa	1	0	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	CSc1ccc(N)cn1	mol6379	CSc1ccc(N)cn1
3.29999995231628	QSARToolbox	1	0	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	CSc1ccc(N)cn1	mol6379	CSc1ccc(N)cn1
-0.579999983310699	QSARToolbox	2	1	CSc1ccc([NH3+])c[nH+]1	CSc1ccc(N)c[nH+]1,CSc1ccc([NH3+])cn1	mol6379	CSc1ccc(N)cn1
2.33	IUPAC digitized pKa	1	0	Nc1[nH+]cccc1[N+](=O)[O-],[NH3+]c1ncccc1[N+](=O)[O-]	Nc1ncccc1[N+](=O)[O-]	mol1597	Nc1ncccc1[N+](=O)[O-]
2.32999992370605	QSARToolbox	1	0	Nc1[nH+]cccc1[N+](=O)[O-],[NH3+]c1ncccc1[N+](=O)[O-]	Nc1ncccc1[N+](=O)[O-]	mol1597	Nc1ncccc1[N+](=O)[O-]
2.42	AttenGpKa training set	1	0	Nc1[nH+]cccc1[N+](=O)[O-],[NH3+]c1ncccc1[N+](=O)[O-]	Nc1ncccc1[N+](=O)[O-]	mol1597	Nc1ncccc1[N+](=O)[O-]
2.78	IUPAC digitized pKa	1	0	Nc1ccc([N+](=O)[O-])c[nH+]1,[NH3+]c1ccc([N+](=O)[O-])cn1	Nc1ccc([N+](=O)[O-])cn1	mol2520	Nc1ccc([N+](=O)[O-])cn1
2.8	AttenGpKa training set	1	0	Nc1ccc([N+](=O)[O-])c[nH+]1,[NH3+]c1ccc([N+](=O)[O-])cn1	Nc1ccc([N+](=O)[O-])cn1	mol2520	Nc1ccc([N+](=O)[O-])cn1
5.04	IUPAC digitized pKa	1	0	[NH3+]c1ccncc1[N+](=O)[O-],Nc1cc[nH+]cc1[N+](=O)[O-]	Nc1ccncc1[N+](=O)[O-]	mol6380	Nc1ccncc1[N+](=O)[O-]
5.40000009536743	QSARToolbox	1	0	[NH3+]c1ccncc1[N+](=O)[O-],Nc1cc[nH+]cc1[N+](=O)[O-]	Nc1ccncc1[N+](=O)[O-]	mol6380	Nc1ccncc1[N+](=O)[O-]
10.21	IUPAC digitized pKa	1	0	[NH3+]CCCNCCc1ccccn1,NCCCNCCc1cccc[nH+]1,NCCC[NH2+]CCc1ccccn1	NCCCNCCc1ccccn1	mol6381	NCCCNCCc1ccccn1
8.24	IUPAC digitized pKa	2	1	[NH3+]CCCNCCc1cccc[nH+]1,[NH3+]CCC[NH2+]CCc1ccccn1,NCCC[NH2+]CCc1cccc[nH+]1	[NH3+]CCCNCCc1ccccn1,NCCCNCCc1cccc[nH+]1,NCCC[NH2+]CCc1ccccn1	mol6381	NCCCNCCc1ccccn1
3.7	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]CCc1cccc[nH+]1	[NH3+]CCCNCCc1cccc[nH+]1,[NH3+]CCC[NH2+]CCc1ccccn1,NCCC[NH2+]CCc1cccc[nH+]1	mol6381	NCCCNCCc1ccccn1
10.09	IUPAC digitized pKa	1	0	NCCCNCc1cccc[nH+]1,NCCC[NH2+]Cc1ccccn1,[NH3+]CCCNCc1ccccn1	NCCCNCc1ccccn1	mol6382	NCCCNCc1ccccn1
7.5	IUPAC digitized pKa	2	1	[NH3+]CCCNCc1cccc[nH+]1,NCCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCC[NH2+]Cc1ccccn1	NCCCNCc1cccc[nH+]1,NCCC[NH2+]Cc1ccccn1,[NH3+]CCCNCc1ccccn1	mol6382	NCCCNCc1ccccn1
2.1	IUPAC digitized pKa	3	2	[NH3+]CCC[NH2+]Cc1cccc[nH+]1	[NH3+]CCCNCc1cccc[nH+]1,NCCC[NH2+]Cc1cccc[nH+]1,[NH3+]CCC[NH2+]Cc1ccccn1	mol6382	NCCCNCc1ccccn1
3.18	IUPAC digitized pKa	1	0	O=C(c1ccccc1)c1ccc[nH+]c1	O=C(c1ccccc1)c1cccnc1	mol6383	O=C(c1ccccc1)c1cccnc1
3.35	IUPAC digitized pKa	1	0	O=C(c1ccccc1)c1cc[nH+]cc1	O=C(c1ccccc1)c1ccncc1	mol6384	O=C(c1ccccc1)c1ccncc1
5.59	IUPAC digitized pKa	1	0	c1ccc(Cc2cc[nH+]cc2)cc1	c1ccc(Cc2ccncc2)cc1	mol6385	c1ccc(Cc2ccncc2)cc1
5.59000015258789	QSARToolbox	1	0	c1ccc(Cc2cc[nH+]cc2)cc1	c1ccc(Cc2ccncc2)cc1	mol6385	c1ccc(Cc2ccncc2)cc1
6.17	IUPAC digitized pKa	1	0	c1ccc(CN(Cc2ccccn2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2ccccn2)nc1	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
4.35	IUPAC digitized pKa	3	2	c1ccc(C[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)[nH+]c1	c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2cccc[nH+]2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
2.55	IUPAC digitized pKa	2	1	c1ccc(CN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2cccc[nH+]2)nc1	c1ccc(CN(Cc2ccccn2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](Cc2ccccn2)Cc2ccccn2)nc1	mol6388	c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
2.6	IUPAC digitized pKa	1	0	COc1c[nH+]cc(Br)c1	COc1cncc(Br)c1	mol6392	COc1cncc(Br)c1
2.59999990463257	QSARToolbox	1	0	COc1c[nH+]cc(Br)c1	COc1cncc(Br)c1	mol6392	COc1cncc(Br)c1
1.14	IUPAC digitized pKa	1	0	COc1ccc(Br)c[nH+]1	COc1ccc(Br)cn1	mol6393	COc1ccc(Br)cn1
1.13999998569489	QSARToolbox	1	0	COc1ccc(Br)c[nH+]1	COc1ccc(Br)cn1	mol6393	COc1ccc(Br)cn1
12.3	IUPAC digitized pKa	1	0	Cn1cc(Cl)ccc1=[NH2+]	Cn1cc(Cl)ccc1=N	mol6394	Cn1cc(Cl)ccc1=N
0.01	IUPAC digitized pKa	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
10.03	IUPAC digitized pKa	0	-1	O=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[n-]1	mol6398	O=c1ccc(Cl)c[nH]1
0.100000001490116	QSARToolbox	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
1.29999995231628	QSARToolbox	1	0	[OH+]=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[nH]1	mol6398	O=c1ccc(Cl)c[nH]1
9.98	AttenGpKa training set	0	-1	O=c1ccc(Cl)c[nH]1	O=c1ccc(Cl)c[n-]1	mol6398	O=c1ccc(Cl)c[nH]1
1.18	IUPAC digitized pKa	1	0	COc1ccc(Cl)c[nH+]1	COc1ccc(Cl)cn1	mol6403	COc1ccc(Cl)cn1
1.17999994754791	QSARToolbox	1	0	COc1ccc(Cl)c[nH+]1	COc1ccc(Cl)cn1	mol6403	COc1ccc(Cl)cn1
5.11	IUPAC digitized pKa	1	0	CNc1ccc(Cl)c[nH+]1,C[NH2+]c1ccc(Cl)cn1	CNc1ccc(Cl)cn1	mol6404	CNc1ccc(Cl)cn1
5.16	AttenGpKa training set	1	0	CNc1ccc(Cl)c[nH+]1,C[NH2+]c1ccc(Cl)cn1	CNc1ccc(Cl)cn1	mol6404	CNc1ccc(Cl)cn1
-2.6	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc[nH+]c1Cl	O=[N+]([O-])c1cccnc1Cl	mol3653	O=[N+]([O-])c1cccnc1Cl
-2.59999990463257	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1Cl	O=[N+]([O-])c1cccnc1Cl	mol3653	O=[N+]([O-])c1cccnc1Cl
10.2	IUPAC digitized pKa	1	0	Cn1cc(C#N)ccc1=[NH2+]	Cn1cc(C#N)ccc1=N	mol6405	Cn1cc(C#N)ccc1=N
6.878	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.92	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
-0.5	IUPAC digitized pKa	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
7.0	IUPAC digitized pKa	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
-0.01	IUPAC digitized pKa	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
6.84	Datawarrior	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.8400002	OCHEM	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.899	OCHEM	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.87799978256226	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
6.92000007629395	QSARToolbox	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
-0.100000001490116	QSARToolbox	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
0.38	AttenGpKa training set	2	1	Nc1[nH+]cccc1[NH3+],[NH3+]c1cccnc1[NH3+],Nc1ccc[nH+]c1[NH3+]	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	mol6406	Nc1cccnc1N
6.73	AttenGpKa training set	1	0	Nc1cccnc1[NH3+],Nc1ncccc1[NH3+],Nc1ccc[nH+]c1N	Nc1cccnc1N	mol6406	Nc1cccnc1N
3.02	IUPAC digitized pKa	1	0	Nc1ccc(Cl)[nH+]c1N,Nc1nc(Cl)ccc1[NH3+],Nc1ccc(Cl)nc1[NH3+]	Nc1ccc(Cl)nc1N	mol6407	Nc1ccc(Cl)nc1N
3.20000004768372	QSARToolbox	1	0	Nc1ccc(Cl)[nH+]c1N,Nc1nc(Cl)ccc1[NH3+],Nc1ccc(Cl)nc1[NH3+]	Nc1ccc(Cl)nc1N	mol6407	Nc1ccc(Cl)nc1N
-0.910000026226044	QSARToolbox	2	1	[NH3+]c1ccc(Cl)nc1[NH3+],Nc1[nH+]c(Cl)ccc1[NH3+],Nc1ccc(Cl)[nH+]c1[NH3+]	Nc1ccc(Cl)[nH+]c1N,Nc1nc(Cl)ccc1[NH3+],Nc1ccc(Cl)nc1[NH3+]	mol6407	Nc1ccc(Cl)nc1N
4.79	IUPAC digitized pKa	1	0	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	Nc1cnc(Cl)cc1N	mol6408	Nc1cnc(Cl)cc1N
0.08	IUPAC digitized pKa	2	1	Nc1cc(Cl)[nH+]cc1[NH3+],Nc1c[nH+]c(Cl)cc1[NH3+],[NH3+]c1cnc(Cl)cc1[NH3+]	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	mol6408	Nc1cnc(Cl)cc1N
4.78999996185303	QSARToolbox	1	0	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	Nc1cnc(Cl)cc1N	mol6408	Nc1cnc(Cl)cc1N
0.800000011920929	QSARToolbox	2	1	Nc1cc(Cl)[nH+]cc1[NH3+],Nc1c[nH+]c(Cl)cc1[NH3+],[NH3+]c1cnc(Cl)cc1[NH3+]	Nc1cnc(Cl)cc1[NH3+],Nc1c[nH+]c(Cl)cc1N,Nc1cc(Cl)ncc1[NH3+]	mol6408	Nc1cnc(Cl)cc1N
-0.87	IUPAC digitized pKa	2	1	[NH3+]c1ccnc(O)c1[NH3+],Nc1cc[nH+]c(O)c1[NH3+],Nc1c([NH3+])cc[nH+]c1O	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	mol6409	Nc1ccnc(O)c1N
4.16	IUPAC digitized pKa	1	0	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	mol6409	Nc1ccnc(O)c1N
13.43	IUPAC digitized pKa	0	-1	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	Nc1ccnc([O-])c1N	mol6409	Nc1ccnc(O)c1N
-0.870000004768372	QSARToolbox	2	1	[NH3+]c1ccnc(O)c1[NH3+],Nc1cc[nH+]c(O)c1[NH3+],Nc1c([NH3+])cc[nH+]c1O	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	mol6409	Nc1ccnc(O)c1N
4.15999984741211	QSARToolbox	1	0	Nc1cc[nH+]c(O)c1N,[NH3+]c1ccnc([O-])c1[NH3+],Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	mol6409	Nc1ccnc(O)c1N
13.4300003051758	QSARToolbox	0	-1	Nc1c([NH3+])ccnc1[O-],Nc1ccnc(O)c1N,Nc1ccnc([O-])c1[NH3+]	Nc1ccnc([O-])c1N	mol6409	Nc1ccnc(O)c1N
5.68	IUPAC digitized pKa	1	0	COc1[nH+]ccc(N)c1N,COc1nccc(N)c1[NH3+],COc1nccc([NH3+])c1N	COc1nccc(N)c1N	mol6410	COc1nccc(N)c1N
5.67999982833862	QSARToolbox	1	0	COc1[nH+]ccc(N)c1N,COc1nccc(N)c1[NH3+],COc1nccc([NH3+])c1N	COc1nccc(N)c1N	mol6410	COc1nccc(N)c1N
1.60000002384186	QSARToolbox	2	1	COc1nccc([NH3+])c1[NH3+],COc1[nH+]ccc([NH3+])c1N,COc1[nH+]ccc(N)c1[NH3+]	COc1[nH+]ccc(N)c1N,COc1nccc(N)c1[NH3+],COc1nccc([NH3+])c1N	mol6410	COc1nccc(N)c1N
0.82	IUPAC digitized pKa	1	0	Brc1c[nH+]cc(Br)c1	Brc1cncc(Br)c1	mol6411	Brc1cncc(Br)c1
0.819999992847443	QSARToolbox	1	0	Brc1c[nH+]cc(Br)c1	Brc1cncc(Br)c1	mol6411	Brc1cncc(Br)c1
4.12	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	mol6415	CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1
4.11999988555908	QSARToolbox	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)[nH+]1,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1	CC(C)(C)c1ccc(S(=O)(=O)[O-])c(C(C)(C)C)n1	mol6415	CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1
2.43	IUPAC digitized pKa	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.78	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.36	IUPAC digitized pKa	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.72	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.4300000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.78000020980835	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.41000008583069	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)O,O=C(O)c1ccc[nH+]c1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.71999979019165	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.17999982833862	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.05000019073486	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.17	IUPAC digitized pKa	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
5.17	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.23	IUPAC digitized pKa	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
4.79	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
5.09000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
4.78999996185303	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C([O-])c1cc[nH+]c(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.16	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.76	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.1	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.68	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.24	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.67	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.09	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.53	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.76000022888184	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
5.07	IUPAC digitized pKa	-1	-2	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	O=C([O-])c1ccncc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
1.5	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1C(=O)O	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	mol6419	O=C(O)c1ccncc1C(=O)O
2.95	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
2.93	OCHEM	0	-1	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)O,O=C([O-])c1c[nH+]ccc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
5.07000017166138	QSARToolbox	-1	-2	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	O=C([O-])c1ccncc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
1.1	IUPAC digitized pKa	1	0	O=C(O)c1c[nH+]cc(C(=O)O)c1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.72	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
4.62	IUPAC digitized pKa	-1	-2	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	O=C([O-])c1cncc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
1.10000002384186	QSARToolbox	1	0	O=C(O)c1c[nH+]cc(C(=O)O)c1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.72000002861023	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
1.7	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(Cl)cc(C(=O)O)[nH+]1,O=C(O)c1cc(Cl)cc(C(=O)O)n1	O=C([O-])c1cc(Cl)cc(C(=O)O)n1,O=C([O-])c1cc(Cl)cc(C(=O)[O-])[nH+]1	mol6421	O=C(O)c1cc(Cl)cc(C(=O)O)n1
3.75	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Cl)cc(C(=O)O)n1,O=C([O-])c1cc(Cl)cc(C(=O)[O-])[nH+]1	O=C([O-])c1cc(Cl)cc(C(=O)[O-])n1	mol6421	O=C(O)c1cc(Cl)cc(C(=O)O)n1
1.70000004768372	QSARToolbox	0	-1	O=C([O-])c1cc(Cl)cc(C(=O)O)[nH+]1,O=C(O)c1cc(Cl)cc(C(=O)O)n1	O=C([O-])c1cc(Cl)cc(C(=O)O)n1,O=C([O-])c1cc(Cl)cc(C(=O)[O-])[nH+]1	mol6421	O=C(O)c1cc(Cl)cc(C(=O)O)n1
1.72	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
2.81	IUPAC digitized pKa	0	-1	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.16	IUPAC digitized pKa	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.2	OCHEM	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
1.72000002861023	QSARToolbox	1	0	Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
2.80999994277954	QSARToolbox	0	-1	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.15999984741211	QSARToolbox	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
1.5	IUPAC digitized pKa	1	0	CN(C)c1cc(C(=O)O)[nH+]c(C(=O)O)c1,C[NH+](C)c1cc(C(=O)O)nc(C(=O)O)c1,C[NH+](C)c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1	C[NH+](C)c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1,C[NH+](C)c1cc(C(=O)[O-])nc(C(=O)O)c1,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,CN(C)c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1	mol6423	CN(C)c1cc(C(=O)O)nc(C(=O)O)c1
9.77	IUPAC digitized pKa	-1	-2	CN(C)c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1,C[NH+](C)c1cc(C(=O)[O-])nc(C(=O)[O-])c1,CN(C)c1cc(C(=O)[O-])nc(C(=O)O)c1	CN(C)c1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6423	CN(C)c1cc(C(=O)O)nc(C(=O)O)c1
1.9	IUPAC digitized pKa	1	0	O=C(O)c1cc(O)cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.18	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
10.85	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(O)cc(C(=O)[O-])n1,O=C([O-])c1cc([O-])cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc([O-])cc(C(=O)O)n1	O=C([O-])c1cc([O-])cc(C(=O)[O-])n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
1.4	IUPAC digitized pKa	1	0	O=C(O)c1cc(O)cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.11	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
10.88	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(O)cc(C(=O)[O-])n1,O=C([O-])c1cc([O-])cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc([O-])cc(C(=O)O)n1	O=C([O-])c1cc([O-])cc(C(=O)[O-])n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.2	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
10.8	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(O)cc(C(=O)[O-])n1,O=C([O-])c1cc([O-])cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc([O-])cc(C(=O)O)n1	O=C([O-])c1cc([O-])cc(C(=O)[O-])n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.47	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
11.4	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(O)cc(C(=O)[O-])n1,O=C([O-])c1cc([O-])cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc([O-])cc(C(=O)O)n1	O=C([O-])c1cc([O-])cc(C(=O)[O-])n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
1.89999997615814	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
3.1800000667572	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
1.85000002384186	QSARToolbox	0	-1	O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1,O=C(O)c1cc(O)cc(C(=O)O)n1,O=C(O)c1cc([O-])cc(C(=O)O)[nH+]1	O=C([O-])c1cc(O)cc(C(=O)O)n1,O=C([O-])c1cc([O-])cc(C(=O)O)[nH+]1,O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1,O=C(O)c1cc([O-])cc(C(=O)O)n1	mol6424	O=C(O)c1cc(O)cc(C(=O)O)n1
1.3	IUPAC digitized pKa	1	0	C[NH2+]c1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,CNc1cc(C(=O)O)[nH+]c(C(=O)O)c1,C[NH2+]c1cc(C(=O)O)nc(C(=O)O)c1	CNc1cc(C(=O)O)nc(C(=O)O)c1,C[NH2+]c1cc(C(=O)[O-])nc(C(=O)O)c1,CNc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1,C[NH2+]c1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	mol6425	CNc1cc(C(=O)O)nc(C(=O)O)c1
9.68	IUPAC digitized pKa	-1	-2	CNc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1,C[NH2+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,CNc1cc(C(=O)[O-])nc(C(=O)O)c1	CNc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6425	CNc1cc(C(=O)O)nc(C(=O)O)c1
1.4	IUPAC digitized pKa	1	0	O=C([O-])c1cc([NH2+]c2ccccc2)cc(C(=O)O)[nH+]1,O=C(O)c1cc([NH2+]c2ccccc2)cc(C(=O)O)n1,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)[nH+]1	O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,O=C([O-])c1cc([NH2+]c2ccccc2)cc(C(=O)O)n1,O=C([O-])c1cc([NH2+]c2ccccc2)cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)O)[nH+]1	mol6426	O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1
8.65	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)O)n1,O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)[O-])[nH+]1,O=C([O-])c1cc([NH2+]c2ccccc2)cc(C(=O)[O-])n1	O=C([O-])c1cc(Nc2ccccc2)cc(C(=O)[O-])n1	mol6426	O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1
0.67	IUPAC digitized pKa	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.75	IUPAC digitized pKa	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.55	Datawarrior	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.55000001	OCHEM	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.71	OCHEM	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.670000016689301	QSARToolbox	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
0.585	AttenGpKa training set	1	0	Clc1c[nH+]cc(Cl)c1	Clc1cncc(Cl)c1	mol6429	Clc1cncc(Cl)c1
10.14	IUPAC digitized pKa	1	0	Cn1cc(Cl)cc(Cl)c1=[NH2+]	Cn1cc(Cl)cc(Cl)c1=N	mol6430	Cn1cc(Cl)cc(Cl)c1=N
3.01	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(Cl)cc1Cl,CNc1[nH+]cc(Cl)cc1Cl	CNc1ncc(Cl)cc1Cl	mol6438	CNc1ncc(Cl)cc1Cl
3.06	AttenGpKa training set	1	0	C[NH2+]c1ncc(Cl)cc1Cl,CNc1[nH+]cc(Cl)cc1Cl	CNc1ncc(Cl)cc1Cl	mol6438	CNc1ncc(Cl)cc1Cl
1.31	IUPAC digitized pKa	1	0	N#Cc1c[nH+]cc(C#N)c1	N#Cc1cncc(C#N)c1	mol6439	N#Cc1cncc(C#N)c1
1.30999994277954	QSARToolbox	1	0	N#Cc1c[nH+]cc(C#N)c1	N#Cc1cncc(C#N)c1	mol6439	N#Cc1cncc(C#N)c1
4.56	IUPAC digitized pKa	0	-1	O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]	O=c1c([N+](=O)[O-])c[n-]cc1[N+](=O)[O-]	mol6444	O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]
4.62	IUPAC digitized pKa	0	-1	Cn1c(O)cccc1=O	Cn1c([O-])cccc1=O	mol6445	Cn1c(O)cccc1=O
13.9	IUPAC digitized pKa	1	0	Cc1ccn(C)c(=[NH2+])c1	Cc1ccn(C)c(=N)c1	mol6446	Cc1ccn(C)c(=N)c1
13.7	IUPAC digitized pKa	1	0	Cc1cccc(=[NH2+])n1C	Cc1cccc(=N)n1C	mol6447	Cc1cccc(=N)n1C
9.0	IUPAC digitized pKa	1	0	Cn1cccc([N+](=O)[O-])c1=[NH2+]	Cn1cccc([N+](=O)[O-])c1=N	mol6448	Cn1cccc([N+](=O)[O-])c1=N
9.3	IUPAC digitized pKa	1	0	Cn1cc([N+](=O)[O-])ccc1=[NH2+]	Cn1cc([N+](=O)[O-])ccc1=N	mol6449	Cn1cc([N+](=O)[O-])ccc1=N
7.49	IUPAC digitized pKa	0	-1	O=c1cc[nH]cc1[N+](=O)[O-]	O=c1cc[n-]cc1[N+](=O)[O-]	mol6464	O=c1cc[nH]cc1[N+](=O)[O-]
7.65	IUPAC digitized pKa	0	-1	O=c1cc[nH]cc1[N+](=O)[O-]	O=c1cc[n-]cc1[N+](=O)[O-]	mol6464	O=c1cc[nH]cc1[N+](=O)[O-]
4.19	IUPAC digitized pKa	0	-1	Oc1cccc(O)n1	[O-]c1cccc(O)n1	mol6466	Oc1cccc(O)n1
1.0	QSARToolbox	1	0	Oc1cccc(O)[nH+]1	Oc1cccc(O)n1	mol6466	Oc1cccc(O)n1
4.51999998092651	QSARToolbox	0	-1	Oc1cccc(O)n1	[O-]c1cccc(O)n1	mol6466	Oc1cccc(O)n1
15.0	QSARToolbox	-1	-2	[O-]c1cccc(O)n1	[O-]c1cccc([O-])n1	mol6466	Oc1cccc(O)n1
4.4	AttenGpKa training set	0	-1	Oc1cccc(O)n1	[O-]c1cccc(O)n1	mol6466	Oc1cccc(O)n1
2.98	IUPAC digitized pKa	1	0	COc1ccc(CO)c(CO)[nH+]1	COc1ccc(CO)c(CO)n1	mol6467	COc1ccc(CO)c(CO)n1
2.98000001907349	QSARToolbox	1	0	COc1ccc(CO)c(CO)[nH+]1	COc1ccc(CO)c(CO)n1	mol6467	COc1ccc(CO)c(CO)n1
6.99	IUPAC digitized pKa	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
6.98	IUPAC digitized pKa	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
6.30000019073486	QSARToolbox	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
6.45	AttenGpKa training set	1	0	CN(C)c1cccc[nH+]1,C[NH+](C)c1ccccn1	CN(C)c1ccccn1	mol6473	CN(C)c1ccccn1
6.45	IUPAC digitized pKa	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
6.46	IUPAC digitized pKa	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
6.67	Datawarrior	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
-1.91	Datawarrior	2	1	C[NH+](C)c1ccc[nH+]c1	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	mol6474	CN(C)c1cccnc1
6.6700001	OCHEM	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
6.67000007629395	QSARToolbox	1	0	CN(C)c1ccc[nH+]c1,C[NH+](C)c1cccnc1	CN(C)c1cccnc1	mol6474	CN(C)c1cccnc1
8.74	IUPAC digitized pKa	1	0	CC[NH+](CC)Cc1ccccn1,CCN(CC)Cc1cccc[nH+]1	CCN(CC)Cc1ccccn1	mol6475	CCN(CC)Cc1ccccn1
8.42	Baltruschat ChEMBL	1	0	CC[NH+](CC)Cc1ccccn1,CCN(CC)Cc1cccc[nH+]1	CCN(CC)Cc1ccccn1	mol6475	CCN(CC)Cc1ccccn1
8.55	IUPAC digitized pKa	1	0	CCN(CC)Cc1ccc[nH+]c1,CC[NH+](CC)Cc1cccnc1	CCN(CC)Cc1cccnc1	mol6476	CCN(CC)Cc1cccnc1
8.12	Baltruschat ChEMBL	1	0	CCN(CC)Cc1ccc[nH+]c1,CC[NH+](CC)Cc1cccnc1	CCN(CC)Cc1cccnc1	mol6476	CCN(CC)Cc1cccnc1
8.18	IUPAC digitized pKa	1	0	CCN(CC)Cc1cc[nH+]cc1,CC[NH+](CC)Cc1ccncc1	CCN(CC)Cc1ccncc1	mol6477	CCN(CC)Cc1ccncc1
7.96	Baltruschat ChEMBL	1	0	CCN(CC)Cc1cc[nH+]cc1,CC[NH+](CC)Cc1ccncc1	CCN(CC)Cc1ccncc1	mol6477	CCN(CC)Cc1ccncc1
2.63	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1[N+](=O)[O-]	Cc1cncc(C)c1[N+](=O)[O-]	mol6479	Cc1cncc(C)c1[N+](=O)[O-]
2.51	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1[N+](=O)[O-]	Cc1cncc(C)c1[N+](=O)[O-]	mol6479	Cc1cncc(C)c1[N+](=O)[O-]
2.42	IUPAC digitized pKa	1	0	Cc1c[nH+]cc(C)c1[N+](=O)[O-]	Cc1cncc(C)c1[N+](=O)[O-]	mol6479	Cc1cncc(C)c1[N+](=O)[O-]
4.89	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)[O-])c(C)[nH+]1,Cc1ccc(S(=O)(=O)O)c(C)n1	Cc1ccc(S(=O)(=O)[O-])c(C)n1	mol6480	Cc1ccc(S(=O)(=O)O)c(C)n1
4.8899998664856	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[O-])c(C)[nH+]1,Cc1ccc(S(=O)(=O)O)c(C)n1	Cc1ccc(S(=O)(=O)[O-])c(C)n1	mol6480	Cc1ccc(S(=O)(=O)O)c(C)n1
5.09	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])cc(C)[nH+]1,Cc1cc(S(=O)(=O)O)cc(C)n1	Cc1cc(S(=O)(=O)[O-])cc(C)n1	mol6481	Cc1cc(S(=O)(=O)O)cc(C)n1
5.90000009536743	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[O-])cc(C)[nH+]1,Cc1cc(S(=O)(=O)O)cc(C)n1	Cc1cc(S(=O)(=O)[O-])cc(C)n1	mol6481	Cc1cc(S(=O)(=O)O)cc(C)n1
8.77	IUPAC digitized pKa	1	0	CCCN(CCC)Cc1cccc[nH+]1,CCC[NH+](CCC)Cc1ccccn1	CCCN(CCC)Cc1ccccn1	mol6482	CCCN(CCC)Cc1ccccn1
8.58	IUPAC digitized pKa	1	0	CCCN(CCC)Cc1ccc[nH+]c1,CCC[NH+](CCC)Cc1cccnc1	CCCN(CCC)Cc1cccnc1	mol6483	CCCN(CCC)Cc1cccnc1
8.13	Baltruschat ChEMBL	1	0	CCCN(CCC)Cc1ccc[nH+]c1,CCC[NH+](CCC)Cc1cccnc1	CCCN(CCC)Cc1cccnc1	mol6483	CCCN(CCC)Cc1cccnc1
8.16	IUPAC digitized pKa	1	0	CCC[NH+](CCC)Cc1ccncc1,CCCN(CCC)Cc1cc[nH+]cc1	CCCN(CCC)Cc1ccncc1	mol6484	CCCN(CCC)Cc1ccncc1
0.53	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1ncccc1[N+](=O)[O-],CCOC(=O)CNc1[nH+]cccc1[N+](=O)[O-]	CCOC(=O)CNc1ncccc1[N+](=O)[O-]	mol6485	CCOC(=O)CNc1ncccc1[N+](=O)[O-]
2.67	IUPAC digitized pKa	1	0	CCOc1cc[nH+]cc1[N+](=O)[O-]	CCOc1ccncc1[N+](=O)[O-]	mol6486	CCOc1ccncc1[N+](=O)[O-]
2.67000007629395	QSARToolbox	1	0	CCOc1cc[nH+]cc1[N+](=O)[O-]	CCOc1ccncc1[N+](=O)[O-]	mol6486	CCOc1ccncc1[N+](=O)[O-]
2.28	IUPAC digitized pKa	1	0	CCc1c[nH+]ccc1[N+](=O)[O-]	CCc1cnccc1[N+](=O)[O-]	mol6487	CCc1cnccc1[N+](=O)[O-]
2.19	IUPAC digitized pKa	1	0	CCc1c[nH+]ccc1[N+](=O)[O-]	CCc1cnccc1[N+](=O)[O-]	mol6487	CCc1cnccc1[N+](=O)[O-]
2.13	IUPAC digitized pKa	1	0	CCc1c[nH+]ccc1[N+](=O)[O-]	CCc1cnccc1[N+](=O)[O-]	mol6487	CCc1cnccc1[N+](=O)[O-]
2.16	OCHEM	1	0	CCc1c[nH+]ccc1[N+](=O)[O-]	CCc1cnccc1[N+](=O)[O-]	mol6487	CCc1cnccc1[N+](=O)[O-]
9.51	IUPAC digitized pKa	1	0	CCC1=CC[NH2+]CC1	CCC1=CCNCC1	mol6488	CCC1=CCNCC1
10.2	IUPAC digitized pKa	1	0	CCC1=CC[C@@H](C)[NH2+]C1	CCC1=CC[C@@H](C)NC1	mol6489	CCC1=CCC(C)NC1
10.35	IUPAC digitized pKa	1	0	CCC1=C(C)C[NH2+]CC1	CCC1=C(C)CNCC1	mol6490	CCC1=C(C)CNCC1
6.91	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)nc1C(=O)OC	COC(=O)c1ccc([O-])nc1C(=O)OC	mol6491	COC(=O)c1ccc(O)nc1C(=O)OC
-1.52999997138977	QSARToolbox	1	0	COC(=O)c1ccc(O)[nH+]c1C(=O)OC	COC(=O)c1ccc(O)nc1C(=O)OC	mol6491	COC(=O)c1ccc(O)nc1C(=O)OC
6.90999984741211	QSARToolbox	0	-1	COC(=O)c1ccc(O)nc1C(=O)OC	COC(=O)c1ccc([O-])nc1C(=O)OC	mol6491	COC(=O)c1ccc(O)nc1C(=O)OC
6.25	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)cc(C(=O)OC)n1,COC(=O)c1cc([O-])cc(C(=O)OC)[nH+]1	COC(=O)c1cc([O-])cc(C(=O)OC)n1	mol6492	COC(=O)c1cc(O)cc(C(=O)OC)n1
0.5	QSARToolbox	1	0	COC(=O)c1cc(O)cc(C(=O)OC)[nH+]1	COC(=O)c1cc(O)cc(C(=O)OC)n1,COC(=O)c1cc([O-])cc(C(=O)OC)[nH+]1	mol6492	COC(=O)c1cc(O)cc(C(=O)OC)n1
11.06	IUPAC digitized pKa	0	-1	COCc1ccc(O)nc1COC	COCc1ccc([O-])nc1COC	mol6493	COCc1ccc(O)nc1COC
0.550000011920929	QSARToolbox	1	0	COCc1ccc(O)[nH+]c1COC	COCc1ccc(O)nc1COC	mol6493	COCc1ccc(O)nc1COC
11.6000003814697	QSARToolbox	0	-1	COCc1ccc(O)nc1COC	COCc1ccc([O-])nc1COC	mol6493	COCc1ccc(O)nc1COC
11.19	IUPAC digitized pKa	0	-1	CSCc1ccc(O)nc1CSC	CSCc1ccc([O-])nc1CSC	mol6494	CSCc1ccc(O)nc1CSC
4.8	IUPAC digitized pKa	1	0	C[C@@H](O)c1cccc[nH+]1	C[C@@H](O)c1ccccn1	mol6495	CC(O)c1ccccn1
4.80000019073486	QSARToolbox	1	0	C[C@@H](O)c1cccc[nH+]1	C[C@@H](O)c1ccccn1	mol6495	CC(O)c1ccccn1
14.0	QSARToolbox	0	-1	C[C@@H](O)c1ccccn1	C[C@@H]([O-])c1ccccn1,C[C-](O)c1ccccn1	mol6495	CC(O)c1ccccn1
5.31	IUPAC digitized pKa	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.37	Datawarrior	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.3699999	OCHEM	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.36999988555908	QSARToolbox	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.30999994277954	QSARToolbox	1	0	OCCc1cccc[nH+]1	OCCc1ccccn1	mol6496	OCCc1ccccn1
5.6	IUPAC digitized pKa	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
5.68	Datawarrior	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
5.6799998	OCHEM	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
5.67999982833862	QSARToolbox	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
5.59999990463257	QSARToolbox	1	0	OCCc1cc[nH+]cc1	OCCc1ccncc1	mol6497	OCCc1ccncc1
7.94	IUPAC digitized pKa	1	0	OCCNCc1cccc[nH+]1,OCC[NH2+]Cc1ccccn1	OCCNCc1ccccn1	mol6498	OCCNCc1ccccn1
3.15	IUPAC digitized pKa	2	1	OCC[NH2+]Cc1cccc[nH+]1	OCCNCc1cccc[nH+]1,OCC[NH2+]Cc1ccccn1	mol6498	OCCNCc1ccccn1
5.2	IUPAC digitized pKa	1	0	Cc1cccc([C@H](C)O)[nH+]1	Cc1cccc([C@H](C)O)n1	mol6499	Cc1cccc(C(C)O)n1
14.0	IUPAC digitized pKa	0	-1	Cc1cccc([C@H](C)O)n1	Cc1cccc([C@H](C)[O-])n1,Cc1cccc([C-](C)O)n1	mol6499	Cc1cccc(C(C)O)n1
5.19999980926514	QSARToolbox	1	0	Cc1cccc([C@H](C)O)[nH+]1	Cc1cccc([C@H](C)O)n1	mol6499	Cc1cccc(C(C)O)n1
6.1	IUPAC digitized pKa	1	0	Cc1cccc(CCO)[nH+]1	Cc1cccc(CCO)n1	mol6500	Cc1cccc(CCO)n1
6.09999990463257	QSARToolbox	1	0	Cc1cccc(CCO)[nH+]1	Cc1cccc(CCO)n1	mol6500	Cc1cccc(CCO)n1
2.1	IUPAC digitized pKa	1	0	COc1[nH+]cccc1O	COc1[nH+]cccc1[O-],COc1ncccc1O	mol6501	COc1ncccc1O
8.65	IUPAC digitized pKa	0	-1	COc1[nH+]cccc1[O-],COc1ncccc1O	COc1ncccc1[O-]	mol6501	COc1ncccc1O
2.09999990463257	QSARToolbox	1	0	COc1[nH+]cccc1O	COc1[nH+]cccc1[O-],COc1ncccc1O	mol6501	COc1ncccc1O
8.64999961853027	QSARToolbox	0	-1	COc1[nH+]cccc1[O-],COc1ncccc1O	COc1ncccc1[O-]	mol6501	COc1ncccc1O
4.86	IUPAC digitized pKa	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.4	IUPAC digitized pKa	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
14.0	IUPAC digitized pKa	0	-1	OCc1ccccn1	[O-]Cc1ccccn1,O[CH-]c1ccccn1	mol6502	OCc1ccccn1
4.8	IUPAC digitized pKa	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.66	Datawarrior	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.6599998	OCHEM	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.83	OCHEM	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.40000009536743	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.92000007629395	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
4.8600001335144	QSARToolbox	1	0	OCc1cccc[nH+]1	OCc1ccccn1	mol6502	OCc1ccccn1
17.33	AttenGpKa training set	0	-1	OCc1ccccn1	[O-]Cc1ccccn1,O[CH-]c1ccccn1	mol6502	OCc1ccccn1
4.9	IUPAC digitized pKa	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
4.95	IUPAC digitized pKa	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
5.0	Datawarrior	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
4.925	OCHEM	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
4.90000009536743	QSARToolbox	1	0	OCc1ccc[nH+]c1	OCc1cccnc1	mol6503	OCc1cccnc1
17.28	AttenGpKa training set	0	-1	OCc1cccnc1	[O-]Cc1cccnc1	mol6503	OCc1cccnc1
5.33	IUPAC digitized pKa	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.45	IUPAC digitized pKa	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.41	Datawarrior	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.4099998	OCHEM	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.39	OCHEM	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.40999984741211	QSARToolbox	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
5.32999992370606	QSARToolbox	1	0	OCc1cc[nH+]cc1	OCc1ccncc1	mol6504	OCc1ccncc1
17.03	AttenGpKa training set	0	-1	OCc1ccncc1	[O-]Cc1ccncc1	mol6504	OCc1ccncc1
5.43	IUPAC digitized pKa	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.2	Datawarrior	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.1999998	OCHEM	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.19999980926514	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.42999982833862	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
17.53	AttenGpKa training set	0	-1	Cc1cccc(CO)n1	Cc1cccc([CH-]O)n1,Cc1cccc(C[O-])n1	mol6505	Cc1cccc(CO)n1
5.61	IUPAC digitized pKa	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.71	Datawarrior	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.71000003814697	QSARToolbox	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.6100001335144	QSARToolbox	1	0	OCCCc1cccc[nH+]1	OCCCc1ccccn1	mol6506	OCCCc1ccccn1
5.47	IUPAC digitized pKa	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.57	Datawarrior	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.5700002	OCHEM	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.57000017166138	QSARToolbox	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.46999979019165	QSARToolbox	1	0	OCCCc1ccc[nH+]c1	OCCCc1cccnc1	mol6507	OCCCc1cccnc1
5.84	IUPAC digitized pKa	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
5.9	Datawarrior	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
5.9000001	OCHEM	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
5.90000009536743	QSARToolbox	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
5.84000015258789	QSARToolbox	1	0	OCCCc1cc[nH+]cc1	OCCCc1ccncc1	mol6508	OCCCc1ccncc1
1.51	IUPAC digitized pKa	1	0	COc1ccc(I)c[nH+]1	COc1ccc(I)cn1	mol6509	COc1ccc(I)cn1
1.50999999046326	QSARToolbox	1	0	COc1ccc(I)c[nH+]1	COc1ccc(I)cn1	mol6509	COc1ccc(I)cn1
2.29	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1[N+](=O)[O-]	CC(C)c1cnccc1[N+](=O)[O-]	mol6510	CC(C)c1cnccc1[N+](=O)[O-]
2.22	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1[N+](=O)[O-]	CC(C)c1cnccc1[N+](=O)[O-]	mol6510	CC(C)c1cnccc1[N+](=O)[O-]
2.13	IUPAC digitized pKa	1	0	CC(C)c1c[nH+]ccc1[N+](=O)[O-]	CC(C)c1cnccc1[N+](=O)[O-]	mol6510	CC(C)c1cnccc1[N+](=O)[O-]
6.9	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccnc1S	O=[N+]([O-])c1cccnc1[S-]	mol6511	O=[N+]([O-])c1cccnc1S
-2.49000000953674	QSARToolbox	1	0	O=[N+]([O-])c1ccc[nH+]c1S	O=[N+]([O-])c1cccnc1S	mol6511	O=[N+]([O-])c1cccnc1S
6.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cccnc1S	O=[N+]([O-])c1cccnc1[S-]	mol6511	O=[N+]([O-])c1cccnc1S
6.59	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S)nc1	O=[N+]([O-])c1ccc([S-])nc1	mol6512	O=[N+]([O-])c1ccc(S)nc1
-3.0	QSARToolbox	1	0	O=[N+]([O-])c1ccc(S)[nH+]c1	O=[N+]([O-])c1ccc(S)nc1	mol6512	O=[N+]([O-])c1ccc(S)nc1
6.59000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)nc1	O=[N+]([O-])c1ccc([S-])nc1	mol6512	O=[N+]([O-])c1ccc(S)nc1
2.55	IUPAC digitized pKa	1	0	COCc1ccc(OC)[nH+]c1COC	COCc1ccc(OC)nc1COC	mol6515	COCc1ccc(OC)nc1COC
2.54999995231628	QSARToolbox	1	0	COCc1ccc(OC)[nH+]c1COC	COCc1ccc(OC)nc1COC	mol6515	COCc1ccc(OC)nc1COC
4.86	IUPAC digitized pKa	1	0	COc1ccc(C)c(C)[nH+]1	COc1ccc(C)c(C)n1	mol6516	COc1ccc(C)c(C)n1
4.8600001335144	QSARToolbox	1	0	COc1ccc(C)c(C)[nH+]1	COc1ccc(C)c(C)n1	mol6516	COc1ccc(C)c(C)n1
2.64	IUPAC digitized pKa	1	0	COc1ccc(CSC)c(CSC)[nH+]1	COc1ccc(CSC)c(CSC)n1	mol6517	COc1ccc(CSC)c(CSC)n1
2.64000010490417	QSARToolbox	1	0	COc1ccc(CSC)c(CSC)[nH+]1	COc1ccc(CSC)c(CSC)n1	mol6517	COc1ccc(CSC)c(CSC)n1
3.73	IUPAC digitized pKa	1	0	COc1ccc(C)c[nH+]1	COc1ccc(C)cn1	mol6518	COc1ccc(C)cn1
3.73000001907349	QSARToolbox	1	0	COc1ccc(C)c[nH+]1	COc1ccc(C)cn1	mol6518	COc1ccc(C)cn1
2.63	IUPAC digitized pKa	1	0	COc1cc[nH+]cc1[N+](=O)[O-]	COc1ccncc1[N+](=O)[O-]	mol6519	COc1ccncc1[N+](=O)[O-]
2.62	OCHEM	1	0	COc1cc[nH+]cc1[N+](=O)[O-]	COc1ccncc1[N+](=O)[O-]	mol6519	COc1ccncc1[N+](=O)[O-]
2.41	IUPAC digitized pKa	1	0	C[NH2+]c1ncccc1[N+](=O)[O-],CNc1[nH+]cccc1[N+](=O)[O-]	CNc1ncccc1[N+](=O)[O-]	mol6520	CNc1ncccc1[N+](=O)[O-]
2.46	AttenGpKa training set	1	0	C[NH2+]c1ncccc1[N+](=O)[O-],CNc1[nH+]cccc1[N+](=O)[O-]	CNc1ncccc1[N+](=O)[O-]	mol6520	CNc1ncccc1[N+](=O)[O-]
2.74	IUPAC digitized pKa	1	0	CNc1ccc([N+](=O)[O-])c[nH+]1,C[NH2+]c1ccc([N+](=O)[O-])cn1	CNc1ccc([N+](=O)[O-])cn1	mol6521	CNc1ccc([N+](=O)[O-])cn1
2.79	AttenGpKa training set	1	0	CNc1ccc([N+](=O)[O-])c[nH+]1,C[NH2+]c1ccc([N+](=O)[O-])cn1	CNc1ccc([N+](=O)[O-])cn1	mol6521	CNc1ccc([N+](=O)[O-])cn1
5.19	IUPAC digitized pKa	1	0	CNc1cc[nH+]cc1[N+](=O)[O-],C[NH2+]c1ccncc1[N+](=O)[O-]	CNc1ccncc1[N+](=O)[O-]	mol6522	CNc1ccncc1[N+](=O)[O-]
2.29	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1[N+](=O)[O-]	Cc1cnccc1[N+](=O)[O-]	mol6525	Cc1cnccc1[N+](=O)[O-]
2.23	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1[N+](=O)[O-]	Cc1cnccc1[N+](=O)[O-]	mol6525	Cc1cnccc1[N+](=O)[O-]
2.14	IUPAC digitized pKa	1	0	Cc1c[nH+]ccc1[N+](=O)[O-]	Cc1cnccc1[N+](=O)[O-]	mol6525	Cc1cnccc1[N+](=O)[O-]
2.26	OCHEM	1	0	Cc1c[nH+]ccc1[N+](=O)[O-]	Cc1cnccc1[N+](=O)[O-]	mol6525	Cc1cnccc1[N+](=O)[O-]
-0.16	IUPAC digitized pKa	1	0	C[S@+]([O-])c1cccc[nH+]1	C[S@+]([O-])c1ccccn1	mol6526	C[S+]([O-])c1ccccn1
-0.159999996423721	QSARToolbox	1	0	C[S@+]([O-])c1cccc[nH+]1	C[S@+]([O-])c1ccccn1	mol6526	C[S+]([O-])c1ccccn1
2.94	IUPAC digitized pKa	1	0	C[S@+]([O-])c1cc[nH+]cc1	C[S@+]([O-])c1ccncc1	mol6527	C[S+]([O-])c1ccncc1
2.94000005722046	QSARToolbox	1	0	C[S@+]([O-])c1cc[nH+]cc1	C[S@+]([O-])c1ccncc1	mol6527	C[S+]([O-])c1ccncc1
-1.5	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccc[nH+]1	CS(=O)(=O)c1ccccn1	mol6528	CS(=O)(=O)c1ccccn1
4.61	IUPAC digitized pKa	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.67	IUPAC digitized pKa	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
5.4	Datawarrior	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
5.4000001	OCHEM	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.64	OCHEM	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
5.40000009536743	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.6100001335144	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
4.67000007629395	QSARToolbox	1	0	CSCc1cccc[nH+]1	CSCc1ccccn1	mol6530	CSCc1ccccn1
1.65	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
1.61	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
1.57	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
1.39	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
1.86	Datawarrior	1	0	O=[N+]([O-])c1cc[nH+]cc1	O=[N+]([O-])c1ccncc1	mol6532	O=[N+]([O-])c1ccncc1
0.5	IUPAC digitized pKa	-1	-2	O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-]	O=C(O)c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.97	IUPAC digitized pKa	0	-1	O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.46	IUPAC digitized pKa	-2	-3	O=C(O)c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.91	IUPAC digitized pKa	-3	-4	O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1[nH+]c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C(O)c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.43	IUPAC digitized pKa	-4	-5	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.61	OCHEM	-4	-5	O=C([O-])c1nc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1[nH+]c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1nc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1nc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol6534	O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.77	IUPAC digitized pKa	1	0	c1ccc(-c2cccc[nH+]2)cc1	c1ccc(-c2ccccn2)cc1	mol3771	c1ccc(-c2ccccn2)cc1
4.48	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(-c2cccc[nH+]2)cc1	c1ccc(-c2ccccn2)cc1	mol3771	c1ccc(-c2ccccn2)cc1
4.576666667	AttenGpKa training set	1	0	c1ccc(-c2cccc[nH+]2)cc1	c1ccc(-c2ccccn2)cc1	mol3771	c1ccc(-c2ccccn2)cc1
5.35	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
5.3	Datawarrior	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
5.55	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
5.3000002	OCHEM	1	0	c1ccc(-c2cc[nH+]cc2)cc1	c1ccc(-c2ccncc2)cc1	mol3773	c1ccc(-c2ccncc2)cc1
6.05	IUPAC digitized pKa	1	0	CCCc1cc[nH+]cc1	CCCc1ccncc1	mol6542	CCCc1ccncc1
6.5	QSARToolbox	1	0	CCCc1cc[nH+]cc1	CCCc1ccncc1	mol6542	CCCc1ccncc1
8.95	IUPAC digitized pKa	1	0	c1ccc(CCNCCc2cccc[nH+]2)nc1,c1ccc(CC[NH2+]CCc2ccccn2)nc1	c1ccc(CCNCCc2ccccn2)nc1	mol6549	c1ccc(CCNCCc2ccccn2)nc1
4.08	IUPAC digitized pKa	3	2	c1ccc(CC[NH2+]CCc2cccc[nH+]2)[nH+]c1	c1ccc(CCNCCc2cccc[nH+]2)[nH+]c1,c1ccc(CC[NH2+]CCc2cccc[nH+]2)nc1	mol6549	c1ccc(CCNCCc2ccccn2)nc1
3.4	IUPAC digitized pKa	2	1	c1ccc(CCNCCc2cccc[nH+]2)[nH+]c1,c1ccc(CC[NH2+]CCc2cccc[nH+]2)nc1	c1ccc(CCNCCc2cccc[nH+]2)nc1,c1ccc(CC[NH2+]CCc2ccccn2)nc1	mol6549	c1ccc(CCNCCc2ccccn2)nc1
8.2	IUPAC digitized pKa	1	0	c1ccc(CC[NH2+]Cc2ccccn2)nc1,c1ccc(CCNCc2cccc[nH+]2)nc1,c1ccc(CNCCc2cccc[nH+]2)nc1	c1ccc(CCNCc2ccccn2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1
4.0	IUPAC digitized pKa	2	1	c1ccc(CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CCNCc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]CCc2cccc[nH+]2)nc1	c1ccc(CC[NH2+]Cc2ccccn2)nc1,c1ccc(CCNCc2cccc[nH+]2)nc1,c1ccc(CNCCc2cccc[nH+]2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1
2.22	IUPAC digitized pKa	3	2	c1ccc(CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CCNCc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]CCc2cccc[nH+]2)nc1	mol6550	c1ccc(CCNCc2ccccn2)nc1
8.34	IUPAC digitized pKa	1	0	c1ccc(CNCCNCc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2ccccn2)nc1	c1ccc(CNCCNCc2ccccn2)nc1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
5.45	IUPAC digitized pKa	2	1	c1ccc(C[NH2+]CCNCc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(C[NH2+]CC[NH2+]Cc2ccccn2)nc1,c1ccc(CNCCNCc2cccc[nH+]2)[nH+]c1	c1ccc(CNCCNCc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2ccccn2)nc1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
1.81	IUPAC digitized pKa	4	3	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
1.62	IUPAC digitized pKa	4	3	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol6551	c1ccc(CNCCNCc2ccccn2)nc1
7.3	IUPAC digitized pKa	1	0	c1ccc(C[NH2+]Cc2ccccn2)nc1,c1ccc(CNCc2cccc[nH+]2)nc1	c1ccc(CNCc2ccccn2)nc1	mol6552	c1ccc(CNCc2ccccn2)nc1
2.6	IUPAC digitized pKa	2	1	c1ccc(CNCc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc[nH+]2)nc1	c1ccc(C[NH2+]Cc2ccccn2)nc1,c1ccc(CNCc2cccc[nH+]2)nc1	mol6552	c1ccc(CNCc2ccccn2)nc1
1.12	IUPAC digitized pKa	3	2	c1ccc(C[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(CNCc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc[nH+]2)nc1	mol6552	c1ccc(CNCc2ccccn2)nc1
7.15	IUPAC digitized pKa	1	0	c1cncc(CNCc2ccc[nH+]c2)c1,c1cncc(C[NH2+]Cc2cccnc2)c1	c1cncc(CNCc2cccnc2)c1	mol6553	c1cncc(CNCc2cccnc2)c1
3.9	IUPAC digitized pKa	2	1	c1cncc(C[NH2+]Cc2ccc[nH+]c2)c1,c1c[nH+]cc(CNCc2ccc[nH+]c2)c1	c1cncc(CNCc2ccc[nH+]c2)c1,c1cncc(C[NH2+]Cc2cccnc2)c1	mol6553	c1cncc(CNCc2cccnc2)c1
2.95	IUPAC digitized pKa	3	2	c1c[nH+]cc(C[NH2+]Cc2ccc[nH+]c2)c1	c1cncc(C[NH2+]Cc2ccc[nH+]c2)c1,c1c[nH+]cc(CNCc2ccc[nH+]c2)c1	mol6553	c1cncc(CNCc2cccnc2)c1
1.75	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cccc[nH+]1,O=S(=O)(O)c1ccccn1	O=S(=O)([O-])c1ccccn1	mol6555	O=S(=O)(O)c1ccccn1
3.44	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
3.4400001	OCHEM	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
3.44000005722046	QSARToolbox	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
3.14000010490417	QSARToolbox	0	-1	O=S(=O)([O-])c1cc[nH+]cc1,O=S(=O)(O)c1ccncc1	O=S(=O)([O-])c1ccncc1	mol6556	O=S(=O)(O)c1ccncc1
2.54	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])[nH+]c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)[nH+]c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)nc1C(=O)O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)nc1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)[O-]	mol6559	O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O
4.16	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)nc1C(=O)O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)nc1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)nc1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)[O-]	mol6559	O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O
5.58	IUPAC digitized pKa	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])[nH+]c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)nc1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])nc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])nc1C(=O)[O-]	mol6559	O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O
9.43	IUPAC digitized pKa	1	0	C[C@@H]1C=CCC[NH+]1C	C[C@@H]1C=CCCN1C	mol6566	C[C@@H]1C=CCCN1C
9.29	IUPAC digitized pKa	1	0	CC1=CCC[NH+](C)C1	CC1=CCCN(C)C1	mol6567	CC1=CCCN(C)C1
9.45	IUPAC digitized pKa	1	0	CC1=CC[NH+](C)CC1	CC1=CCN(C)CC1	mol6568	CC1=CCN(C)CC1
9.49	IUPAC digitized pKa	1	0	C[C@@H]1CC=CC[NH+]1C	C[C@@H]1CC=CCN1C	mol6569	CC1CC=CCN1C
10.23	IUPAC digitized pKa	1	0	CC1=CC[NH2+][C@H](C)C1	CC1=CCN[C@H](C)C1	mol6570	CC1=CCNC(C)C1
10.36	IUPAC digitized pKa	1	0	CC(C)C1=CC[NH2+]CC1	CC(C)C1=CCNCC1	mol6572	CC(C)C1=CCNCC1
10.14	IUPAC digitized pKa	1	0	CC(C)[C@H]1C=CC[NH2+]C1	CC(C)[C@H]1C=CCNC1	mol6573	CC(C)C1C=CCNC1
9.28	IUPAC digitized pKa	1	0	C[NH+]1CC=CCC1	CN1CC=CCC1	mol6574	CN1CC=CCC1
10.17	IUPAC digitized pKa	1	0	CC1=CCC[NH2+]C1	CC1=CCCNC1	mol6575	CC1=CCCNC1
10.29	IUPAC digitized pKa	1	0	CC1=CC[NH2+]CC1	CC1=CCNCC1	mol6576	CC1=CCNCC1
9.7	IUPAC digitized pKa	1	0	CC1=C[C@H](C)[NH+](C)CC1	CC1=C[C@H](C)N(C)CC1	mol6577	CC1=CC(C)N(C)CC1
9.75	IUPAC digitized pKa	1	0	CC1=CC[NH+](C)[C@@H](C)C1	CC1=CCN(C)[C@@H](C)C1	mol6579	CC1=CCN(C)C(C)C1
1.99	IUPAC digitized pKa	1	0	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)[nH+]c1C(=O)OC	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC	mol6580	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC
1.99000000953674	QSARToolbox	1	0	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)[nH+]c1C(=O)OC	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC	mol6580	COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC
4.28	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C)c([N+](=O)[O-])c1C	Cc1nc(C)c(C)c([N+](=O)[O-])c1C	mol6581	Cc1nc(C)c(C)c([N+](=O)[O-])c1C
4.08	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C)c([N+](=O)[O-])c1C	Cc1nc(C)c(C)c([N+](=O)[O-])c1C	mol6581	Cc1nc(C)c(C)c([N+](=O)[O-])c1C
3.9	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C)c([N+](=O)[O-])c1C	Cc1nc(C)c(C)c([N+](=O)[O-])c1C	mol6581	Cc1nc(C)c(C)c([N+](=O)[O-])c1C
2.3	IUPAC digitized pKa	1	0	c1ccc(-c2nccs2)[nH+]c1,c1ccc(-c2[nH+]ccs2)nc1	c1ccc(-c2nccs2)nc1	mol6582	c1ccc(-c2nccs2)nc1
2.17	IUPAC digitized pKa	1	0	c1ccc(-c2nccs2)[nH+]c1,c1ccc(-c2[nH+]ccs2)nc1	c1ccc(-c2nccs2)nc1	mol6582	c1ccc(-c2nccs2)nc1
4.1	IUPAC digitized pKa	1	0	c1ccc(-c2cscn2)[nH+]c1,c1ccc(-c2csc[nH+]2)nc1	c1ccc(-c2cscn2)nc1	mol6583	c1ccc(-c2cscn2)nc1
4.105	IUPAC digitized pKa	1	0	c1ccc(-c2cscn2)[nH+]c1,c1ccc(-c2csc[nH+]2)nc1	c1ccc(-c2cscn2)nc1	mol6583	c1ccc(-c2cscn2)nc1
2.79	IUPAC digitized pKa	1	0	c1ccc(-c2c[nH+]cs2)nc1,c1ccc(-c2cncs2)[nH+]c1	c1ccc(-c2cncs2)nc1	mol6584	c1ccc(-c2cncs2)nc1
5.59	IUPAC digitized pKa	1	0	c1ccc(-c2cccs2)[nH+]c1	c1ccc(-c2cccs2)nc1	mol6585	c1ccc(-c2cccs2)nc1
5.58	IUPAC digitized pKa	1	0	c1ccc(-c2cccs2)[nH+]c1	c1ccc(-c2cccs2)nc1	mol6585	c1ccc(-c2cccs2)nc1
2.01	IUPAC digitized pKa	0	-1	O=C(O)c1cncc(C(=O)O)c1C(=O)O,O=C([O-])c1c[nH+]cc(C(=O)O)c1C(=O)O,O=C(O)c1c[nH+]cc(C(=O)O)c1C(=O)[O-]	O=C([O-])c1c[nH+]cc(C(=O)O)c1C(=O)[O-],O=C(O)c1cncc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cncc(C(=O)O)c1C(=O)O,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1C(=O)O	mol6590	O=C(O)c1cncc(C(=O)O)c1C(=O)O
3.69	IUPAC digitized pKa	-1	-2	O=C([O-])c1c[nH+]cc(C(=O)O)c1C(=O)[O-],O=C(O)c1cncc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cncc(C(=O)O)c1C(=O)O,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1C(=O)O	O=C([O-])c1c[nH+]cc(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cncc(C(=O)[O-])c1C(=O)O,O=C([O-])c1cncc(C(=O)O)c1C(=O)[O-]	mol6590	O=C(O)c1cncc(C(=O)O)c1C(=O)O
5.48	IUPAC digitized pKa	-2	-3	O=C([O-])c1c[nH+]cc(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cncc(C(=O)[O-])c1C(=O)O,O=C([O-])c1cncc(C(=O)O)c1C(=O)[O-]	O=C([O-])c1cncc(C(=O)[O-])c1C(=O)[O-]	mol6590	O=C(O)c1cncc(C(=O)O)c1C(=O)O
3.97	IUPAC digitized pKa	0	-1	O=c1c(Cl)c[nH]c(Cl)c1Cl	O=c1c(Cl)c[n-]c(Cl)c1Cl	mol6592	O=c1c(Cl)c[nH]c(Cl)c1Cl
5.93	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
3.2	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.77	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
3.07	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.62	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.91	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.53	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.83	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.34	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.73	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.18	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.61	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.11	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.53	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
5.71	IUPAC digitized pKa	1	0	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	C(=NNc1ccccn1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
2.87	IUPAC digitized pKa	2	1	C(=NNc1cccc[nH+]1)c1cccc[nH+]1,C(=N[NH2+]c1cccc[nH+]1)c1ccccn1,C(=[NH+]Nc1cccc[nH+]1)c1ccccn1,C(=N[NH2+]c1ccccn1)c1cccc[nH+]1,C(=[NH+][NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1cccc[nH+]1	C(=N[NH2+]c1ccccn1)c1ccccn1,C(=[NH+]Nc1ccccn1)c1ccccn1,C(=NNc1ccccn1)c1cccc[nH+]1,C(=NNc1cccc[nH+]1)c1ccccn1	mol6594	C(=NNc1ccccn1)c1ccccn1
-1.75	IUPAC digitized pKa	1	0	N#Cc1cccc[n+]1O	N#Cc1cccc[n+]1[O-]	mol6601	N#Cc1cccc[n+]1[O-]
-2.31	IUPAC digitized pKa	1	0	O[n+]1c(Cl)cccc1Cl	[O-][n+]1c(Cl)cccc1Cl	mol6603	[O-][n+]1c(Cl)cccc1Cl
-2.76	IUPAC digitized pKa	1	0	O[n+]1c(Cl)cccc1Cl	[O-][n+]1c(Cl)cccc1Cl	mol6603	[O-][n+]1c(Cl)cccc1Cl
-1.01	IUPAC digitized pKa	1	0	O[n+]1cc(Cl)cc(Cl)c1	[O-][n+]1cc(Cl)cc(Cl)c1	mol6604	[O-][n+]1cc(Cl)cc(Cl)c1
-2.23	IUPAC digitized pKa	1	0	O=[N+]([O-])c1c(Cl)c[n+](O)cc1Cl	O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl	mol6605	O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl
-1.95	IUPAC digitized pKa	1	0	COc1cc(OC)c([N+](=O)[O-])[n+](O)c1	COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1	mol6607	COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1
-1.1	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])cc(C)[n+]1O	Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]	mol6610	Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]
-2.13	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc[n+]1O	O=[N+]([O-])c1cccc[n+]1[O-]	mol6612	O=[N+]([O-])c1cccc[n+]1[O-]
11.13	IUPAC digitized pKa	1	0	CC(C)(C)[NH+]1CCCC1	CC(C)(C)N1CCCC1	mol1460	CC(C)(C)N1CCCC1
10.38	IUPAC digitized pKa	1	0	CC(C)C[NH+]1CCCC1	CC(C)CN1CCCC1	mol2492	CC(C)CN1CCCC1
-0.17	IUPAC digitized pKa	1	0	CN1CCCC1=[OH+]	CN1CCCC1=O	mol6622	CN1CCCC1=O
6.2	IUPAC digitized pKa	1	0	CC(=O)OCc1c[nH]c[nH+]1	CC(=O)OCc1c[nH]cn1	mol6626	CC(=O)OCc1c[nH]cn1
6.99	IUPAC digitized pKa	1	0	CC(=O)NCCc1c[nH]c[nH+]1	CC(=O)NCCc1c[nH]cn1	mol6627	CC(=O)NCCc1c[nH]cn1
2.99	IUPAC digitized pKa	1	0	CC(=O)NCCc1[nH+]c(I)[nH]c1I	CC(=O)NCCc1nc(I)[nH]c1I	mol6628	CC(=O)NCCc1nc(I)[nH]c1I
4.73	IUPAC digitized pKa	1	0	CC(=O)NCCc1[nH+]c[nH]c1I	CC(=O)NCCc1nc[nH]c1I	mol6629	CC(=O)NCCc1nc[nH]c1I
11.53	IUPAC digitized pKa	0	-1	CC(=O)NCCc1nc[nH]c1I	CC(=O)NCCc1nc[n-]c1I	mol6629	CC(=O)NCCc1nc[nH]c1I
4.54	IUPAC digitized pKa	1	0	CC(=O)c1ccc(-n2cc[nH+]c2)cc1	CC(=O)c1ccc(-n2ccnc2)cc1	mol6630	CC(=O)c1ccc(-n2ccnc2)cc1
7.95	IUPAC digitized pKa	1	0	[NH3+][C@H](CBr)Cc1c[nH]cn1,N[C@H](CBr)Cc1c[nH]c[nH+]1	N[C@H](CBr)Cc1c[nH]cn1	mol6632	NC(CBr)Cc1c[nH]cn1
5.55	IUPAC digitized pKa	2	1	[NH3+][C@H](CBr)Cc1c[nH]c[nH+]1	[NH3+][C@H](CBr)Cc1c[nH]cn1,N[C@H](CBr)Cc1c[nH]c[nH+]1	mol6632	NC(CBr)Cc1c[nH]cn1
9.21	IUPAC digitized pKa	1	0	Cc1nc([NH3+])[nH]c1C,Cc1[nH]c(N)[nH+]c1C	Cc1nc(N)[nH]c1C	mol6633	Cc1nc(N)[nH]c1C
2.51	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.52	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.44	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.45	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.38	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.29	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.31	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.2	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.25	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
8.08	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
2.12	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c(I)[nH]c1I	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
7.93	IUPAC digitized pKa	1	0	NCCc1[nH+]c(I)[nH]c1I,[NH3+]CCc1nc(I)[nH]c1I	NCCc1nc(I)[nH]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.58	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.47	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.28	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
10.11	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
9.97	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
9.72	IUPAC digitized pKa	0	-1	NCCc1nc(I)[nH]c1I	NCCc1nc(I)[n-]c1I	mol6635	NCCc1nc(I)[nH]c1I
4.21	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
9.62	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
4.17	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
9.52	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
12.32	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
4.06	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
9.2	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
11.88	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
3.89	IUPAC digitized pKa	2	1	[NH3+]CCc1[nH+]c[nH]c1I	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
8.86	IUPAC digitized pKa	1	0	NCCc1[nH+]c[nH]c1I,[NH3+]CCc1nc[nH]c1I	NCCc1nc[nH]c1I	mol6636	NCCc1nc[nH]c1I
11.38	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
12.11	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.72	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
11.6	IUPAC digitized pKa	0	-1	NCCc1nc[nH]c1I	NCCc1nc[n-]c1I	mol6636	NCCc1nc[nH]c1I
3.08	IUPAC digitized pKa	1	0	CSC(=O)c1ncn(C)c1[NH3+],CSC(=O)c1[nH+]cn(C)c1N	CSC(=O)c1ncn(C)c1N	mol6639	CSC(=O)c1ncn(C)c1N
3.38	IUPAC digitized pKa	1	0	CSC(=O)c1[nH]cnc1[NH3+],CSC(=O)c1[nH]c[nH+]c1N	CSC(=O)c1[nH]cnc1N	mol6640	CSC(=O)c1[nH]cnc1N
10.45	IUPAC digitized pKa	0	-1	CSC(=O)c1[nH]cnc1N	CSC(=O)c1[n-]cnc1N	mol6640	CSC(=O)c1[nH]cnc1N
7.61	IUPAC digitized pKa	1	0	c1[nH]cc(C[C@@H]2CN2)[nH+]1,c1nc(C[C@@H]2C[NH2+]2)c[nH]1	c1nc(C[C@@H]2CN2)c[nH]1	mol6641	c1nc(CC2CN2)c[nH]1
5.58	IUPAC digitized pKa	2	1	c1[nH]cc(C[C@@H]2C[NH2+]2)[nH+]1	c1[nH]cc(C[C@@H]2CN2)[nH+]1,c1nc(C[C@@H]2C[NH2+]2)c[nH]1	mol6641	c1nc(CC2CN2)c[nH]1
6.66	IUPAC digitized pKa	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.7	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.6599998	OCHEM	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.67999982833862	QSARToolbox	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.65000009536743	QSARToolbox	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
6.09	AttenGpKa training set	1	0	c1ccc(Cn2cc[nH+]c2)cc1	c1ccc(Cn2ccnc2)cc1	mol6642	c1ccc(Cn2ccnc2)cc1
5.43	IUPAC digitized pKa	1	0	c1ccc(CSc2[nH+]c[nH]c2-c2ccccc2)cc1	c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1	mol6643	c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1
11.97	IUPAC digitized pKa	0	-1	c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1	c1ccc(CSc2nc[n-]c2-c2ccccc2)cc1	mol6643	c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1
2.7	IUPAC digitized pKa	1	0	c1ccc(CSc2[nH]c(-c3ccccc3)c(SCc3ccccc3)[nH+]2)cc1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1	mol6644	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1
10.93	IUPAC digitized pKa	0	-1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[n-]2)cc1	mol6644	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1
2.70000004768372	QSARToolbox	1	0	c1ccc(CSc2[nH]c(-c3ccccc3)c(SCc3ccccc3)[nH+]2)cc1	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1	mol6644	c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1
3.85	IUPAC digitized pKa	1	0	Brc1[nH]cc[nH+]1	Brc1ncc[nH]1	mol6645	Brc1ncc[nH]1
11.03	IUPAC digitized pKa	0	-1	Brc1ncc[nH]1	Brc1ncc[n-]1	mol6645	Brc1ncc[nH]1
3.79	Organic Oxygen Acids and Nitrogen Bases	1	0	Brc1[nH]cc[nH+]1	Brc1ncc[nH]1	mol6645	Brc1ncc[nH]1
10.89	AttenGpKa training set	0	-1	Brc1ncc[nH]1	Brc1ncc[n-]1	mol6645	Brc1ncc[nH]1
3.88	IUPAC digitized pKa	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
12.32	IUPAC digitized pKa	0	-1	Brc1c[nH]cn1	Brc1c[n-]cn1	mol6646	Brc1c[nH]cn1
3.8	Datawarrior	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
3.79999995231628	QSARToolbox	1	0	Brc1c[nH]c[nH+]1	Brc1c[nH]cn1	mol6646	Brc1c[nH]cn1
12.16	AttenGpKa training set	0	-1	Brc1c[nH]cn1	Brc1c[n-]cn1	mol6646	Brc1c[nH]cn1
3.88	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1Br	Cn1ccnc1Br	mol6647	Cn1ccnc1Br
3.82	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1cc[nH+]c1Br	Cn1ccnc1Br	mol6647	Cn1ccnc1Br
5.26	IUPAC digitized pKa	1	0	Cn1c[nH+]cc1Br	Cn1cncc1Br	mol6648	Cn1cncc1Br
-0.75	IUPAC digitized pKa	1	0	Cn1c([N+](=O)[O-])c[nH+]c1Br	Cn1c([N+](=O)[O-])cnc1Br	mol6650	Cn1c([N+](=O)[O-])cnc1Br
-0.74	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1Br	Cn1c([N+](=O)[O-])cnc1Br	mol6650	Cn1c([N+](=O)[O-])cnc1Br
4.91	IUPAC digitized pKa	1	0	Brc1ccc(-n2cc[nH+]c2)cc1	Brc1ccc(-n2ccnc2)cc1	mol6652	Brc1ccc(-n2ccnc2)cc1
1.97	IUPAC digitized pKa	1	0	O=C(O)c1c[nH]c[nH+]1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
6.11	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	O=C(O)c1c[n-]cn1,O=C([O-])c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
2.01	IUPAC digitized pKa	1	0	O=C(O)c1c[nH]c[nH+]1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
6.26	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	O=C(O)c1c[n-]cn1,O=C([O-])c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
6.02	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	O=C(O)c1c[n-]cn1,O=C([O-])c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
1.92	AttenGpKa training set	1	0	O=C(O)c1c[nH]c[nH+]1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
6.17	AttenGpKa training set	0	-1	O=C([O-])c1c[nH]c[nH+]1,O=C(O)c1c[nH]cn1	O=C(O)c1c[n-]cn1,O=C([O-])c1c[nH]cn1	mol6654	O=C(O)c1c[nH]cn1
3.95	IUPAC digitized pKa	1	0	O=C(O)CCc1[nH]cc[nH+]1	O=C(O)CCc1ncc[nH]1,O=C([O-])CCc1[nH]cc[nH+]1	mol6655	O=C(O)CCc1ncc[nH]1
7.56	IUPAC digitized pKa	0	-1	O=C(O)CCc1ncc[nH]1,O=C([O-])CCc1[nH]cc[nH+]1	O=C(O)CCc1ncc[n-]1,O=C([O-])CCc1ncc[nH]1	mol6655	O=C(O)CCc1ncc[nH]1
1.53	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1C(=O)O	Cn1ccnc1C(=O)O,Cn1cc[nH+]c1C(=O)[O-]	mol2521	Cn1ccnc1C(=O)O
7.25	IUPAC digitized pKa	0	-1	Cn1ccnc1C(=O)O,Cn1cc[nH+]c1C(=O)[O-]	Cn1ccnc1C(=O)[O-]	mol2521	Cn1ccnc1C(=O)O
2.53	IUPAC digitized pKa	1	0	Cc1[nH+]c[nH]c1C(=O)O	Cc1[nH+]c[nH]c1C(=O)[O-],Cc1nc[nH]c1C(=O)O	mol6656	Cc1nc[nH]c1C(=O)O
7.01	IUPAC digitized pKa	0	-1	Cc1[nH+]c[nH]c1C(=O)[O-],Cc1nc[nH]c1C(=O)O	Cc1nc[nH]c1C(=O)[O-],Cc1nc[n-]c1C(=O)O	mol6656	Cc1nc[nH]c1C(=O)O
-0.88	IUPAC digitized pKa	1	0	Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)O	Cn1cnc([N+](=O)[O-])c1CC(=O)O,Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)[O-]	mol6657	Cn1cnc([N+](=O)[O-])c1CC(=O)O
3.03	IUPAC digitized pKa	0	-1	Cn1cnc([N+](=O)[O-])c1CC(=O)O,Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)[O-]	Cn1cnc([N+](=O)[O-])c1CC(=O)[O-]	mol6657	Cn1cnc([N+](=O)[O-])c1CC(=O)O
4.75	IUPAC digitized pKa	1	0	Cn1c[nH+]cc1Cl	Cn1cncc1Cl	mol6658	Cn1cncc1Cl
4.25	IUPAC digitized pKa	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1,Cc1[nH]c(C(=O)[O-])c(C(=O)O)[nH+]1,Cc1[nH]c(C(=O)O)c(C(=O)[O-])[nH+]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)O)[n-]1,Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])[nH+]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
8.28	IUPAC digitized pKa	-1	-2	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)O)[n-]1,Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])[nH+]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1,Cc1nc(C(=O)[O-])c(C(=O)O)[n-]1,Cc1nc(C(=O)O)c(C(=O)[O-])[n-]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
4.54	Datawarrior	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1,Cc1[nH]c(C(=O)[O-])c(C(=O)O)[nH+]1,Cc1[nH]c(C(=O)O)c(C(=O)[O-])[nH+]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)O)[n-]1,Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])[nH+]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
4.53999996185303	QSARToolbox	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1,Cc1[nH]c(C(=O)[O-])c(C(=O)O)[nH+]1,Cc1[nH]c(C(=O)O)c(C(=O)[O-])[nH+]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)O)[n-]1,Cc1[nH]c(C(=O)[O-])c(C(=O)[O-])[nH+]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
3.0	IUPAC digitized pKa	0	-1	O=C(O)c1[nH]c(-c2ccccc2)[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c(-c2ccccc2)[nH+]c1C(=O)O,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O	O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)O,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-],O=C([O-])c1[nH]c(-c2ccccc2)[nH+]c1C(=O)[O-],O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)O	mol6663	O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
7.0	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)O,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-],O=C([O-])c1[nH]c(-c2ccccc2)[nH+]c1C(=O)[O-],O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)O	O=C([O-])c1nc(-c2ccccc2)[n-]c1C(=O)O,O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-],O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)[O-]	mol6663	O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
7.68	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)O,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)[O-],O=C([O-])c1[nH]c(-c2ccccc2)[nH+]c1C(=O)[O-],O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)O	O=C([O-])c1nc(-c2ccccc2)[n-]c1C(=O)O,O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-],O=C(O)c1nc(-c2ccccc2)[n-]c1C(=O)[O-]	mol6663	O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
8.28	IUPAC digitized pKa	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
8.19	Datawarrior	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
8.1899996	OCHEM	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
8.1899995803833	QSARToolbox	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
7.96	AttenGpKa training set	1	0	Cc1[nH]c[nH+]c1C	Cc1nc[nH]c1C	mol6664	Cc1nc[nH]c1C
5.9	IUPAC digitized pKa	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)[nH+]1	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1	mol6665	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1
6.6	IUPAC digitized pKa	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1	mol6666	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1
6.0	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1	mol6666	Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1
4.3	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1	mol6668	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1	mol6668	O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
-0.82	IUPAC digitized pKa	1	0	CCOC(=O)Cc1c([N+](=O)[O-])[nH+]cn1C	CCOC(=O)Cc1c([N+](=O)[O-])ncn1C	mol6669	CCOC(=O)Cc1c([N+](=O)[O-])ncn1C
-0.66	IUPAC digitized pKa	2	1	""	CCOC(=O)NCc1c([N+](=O)[O-])[nH+]cn1C	mol6670	CCOC(=O)NCc1c([N+](=O)[O-])ncn1C
2.9	IUPAC digitized pKa	1	0	O=Cc1c[nH]c[nH+]1	O=Cc1c[nH]cn1	mol6671	O=Cc1c[nH]cn1
10.66	IUPAC digitized pKa	0	-1	O=Cc1c[nH]cn1	O=Cc1c[n-]cn1	mol6671	O=Cc1c[nH]cn1
-1.01	IUPAC digitized pKa	2	1	Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)N[NH3+]	Cn1c[nH+]c([N+](=O)[O-])c1CC(=O)NN,Cn1cnc([N+](=O)[O-])c1CC(=O)N[NH3+]	mol6672	Cn1cnc([N+](=O)[O-])c1CC(=O)NN
7.26	IUPAC digitized pKa	1	0	OCCc1c[nH]c[nH+]1	OCCc1c[nH]cn1	mol6673	OCCc1c[nH]cn1
2.55	IUPAC digitized pKa	1	0	Cc1[nH+]cc([N+](=O)[O-])n1CCO	Cc1ncc([N+](=O)[O-])n1CCO	mol1961	Cc1ncc([N+](=O)[O-])n1CCO
2.51	OCHEM	1	0	Cc1[nH+]cc([N+](=O)[O-])n1CCO	Cc1ncc([N+](=O)[O-])n1CCO	mol1961	Cc1ncc([N+](=O)[O-])n1CCO
5.35	IUPAC digitized pKa	1	0	Oc1ccc(-n2cc[nH+]c2)cc1	Oc1ccc(-n2ccnc2)cc1,[O-]c1ccc(-n2cc[nH+]c2)cc1	mol6675	Oc1ccc(-n2ccnc2)cc1
6.98	IUPAC digitized pKa	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.32	IUPAC digitized pKa	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.39	IUPAC digitized pKa	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.61	IUPAC digitized pKa	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.63	Datawarrior	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.69	Datawarrior	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.6300001	OCHEM	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.63000011444092	QSARToolbox	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
5.65	AttenGpKa training set	2	1	c1[nH]cc(Cc2c[nH]c[nH+]2)[nH+]1	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
7.51	AttenGpKa training set	1	0	c1nc(Cc2c[nH]c[nH+]2)c[nH]1	c1nc(Cc2c[nH]cn2)c[nH]1	mol6676	c1nc(Cc2c[nH]cn2)c[nH]1
-1.6	IUPAC digitized pKa	1	0	Sc1[nH]cc[nH+]1	Sc1ncc[nH]1	mol6678	Sc1ncc[nH]1
11.6	IUPAC digitized pKa	0	-1	Sc1ncc[nH]1	Sc1ncc[n-]1,[S-]c1ncc[nH]1	mol6678	Sc1ncc[nH]1
-2.0	IUPAC digitized pKa	1	0	Cn1cc[nH+]c1S	Cn1ccnc1S	mol6679	Cn1ccnc1S
11.9	IUPAC digitized pKa	0	-1	Cn1ccnc1S	Cn1ccnc1[S-]	mol6679	Cn1ccnc1S
4.21	IUPAC digitized pKa	1	0	CNc1[nH+]cn(C)c1C(=O)OC,C[NH2+]c1ncn(C)c1C(=O)OC	CNc1ncn(C)c1C(=O)OC	mol6680	CNc1ncn(C)c1C(=O)OC
2.02	IUPAC digitized pKa	1	0	COC(=O)c1c(NC(=O)N(C)C)[nH+]cn1C	COC(=O)c1c(NC(=O)N(C)C)ncn1C	mol6681	COC(=O)c1c(NC(=O)N(C)C)ncn1C
5.23	IUPAC digitized pKa	1	0	COc1ccc(-n2cc[nH+]c2)cc1	COc1ccc(-n2ccnc2)cc1	mol6682	COc1ccc(-n2ccnc2)cc1
5.38	IUPAC digitized pKa	1	0	Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6684	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
5.34	AttenGpKa training set	1	0	Cc1[nH+]ccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6684	Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
4.84	IUPAC digitized pKa	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH+]1	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1	mol6685	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1
4.57	IUPAC digitized pKa	1	0	CNC(=O)c1c([NH2+]C)ncn1C,CNC(=O)c1c(NC)[nH+]cn1C	CNC(=O)c1c(NC)ncn1C	mol6686	CNC(=O)c1c(NC)ncn1C
6.17	IUPAC digitized pKa	1	0	Cc1[nH+]ccn1-c1ccccc1[N+](=O)[O-]	Cc1nccn1-c1ccccc1[N+](=O)[O-]	mol6689	Cc1nccn1-c1ccccc1[N+](=O)[O-]
0.7	IUPAC digitized pKa	1	0	Cn1c[nH+]c([N+](=O)[O-])c1N1CCCCC1,Cn1cnc([N+](=O)[O-])c1[NH+]1CCCCC1	Cn1cnc([N+](=O)[O-])c1N1CCCCC1	mol6690	Cn1cnc([N+](=O)[O-])c1N1CCCCC1
0.68	AttenGpKa training set	1	0	Cn1c[nH+]c([N+](=O)[O-])c1N1CCCCC1,Cn1cnc([N+](=O)[O-])c1[NH+]1CCCCC1	Cn1cnc([N+](=O)[O-])c1N1CCCCC1	mol6690	Cn1cnc([N+](=O)[O-])c1N1CCCCC1
2.72	IUPAC digitized pKa	1	0	Cn1c([N+](=O)[O-])c[nH+]c1N1CCCCC1,Cn1c([N+](=O)[O-])cnc1[NH+]1CCCCC1	Cn1c([N+](=O)[O-])cnc1N1CCCCC1	mol6691	Cn1c([N+](=O)[O-])cnc1N1CCCCC1
5.24	IUPAC digitized pKa	1	0	Cc1cccc(-n2cc[nH+]c2)c1	Cc1cccc(-n2ccnc2)c1	mol6692	Cc1cccc(-n2ccnc2)c1
5.24	IUPAC digitized pKa	1	0	Cc1ccc(-n2cc[nH+]c2)cc1	Cc1ccc(-n2ccnc2)cc1	mol6693	Cc1ccc(-n2ccnc2)cc1
7.75	IUPAC digitized pKa	1	0	C=Cn1cc[nH+]c1C	C=Cn1ccnc1C	mol6694	C=Cn1ccnc1C
5.08	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccccc1-n1cc[nH+]c1	O=[N+]([O-])c1ccccc1-n1ccnc1	mol6696	O=[N+]([O-])c1ccccc1-n1ccnc1
5.07	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc(-n2cc[nH+]c2)c1	O=[N+]([O-])c1cccc(-n2ccnc2)c1	mol6697	O=[N+]([O-])c1cccc(-n2ccnc2)c1
4.9	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cc1	O=[N+]([O-])c1ccc(-n2ccnc2)cc1	mol6698	O=[N+]([O-])c1ccc(-n2ccnc2)cc1
3.96	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cc1	O=[N+]([O-])c1ccc(-n2ccnc2)cc1	mol6698	O=[N+]([O-])c1ccc(-n2ccnc2)cc1
4.96000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-n2cc[nH+]c2)cc1	O=[N+]([O-])c1ccc(-n2ccnc2)cc1	mol6698	O=[N+]([O-])c1ccc(-n2ccnc2)cc1
5.83	IUPAC digitized pKa	1	0	c1ccc(-n2cc[nH+]c2)cc1	c1ccc(-n2ccnc2)cc1	mol6699	c1ccc(-n2ccnc2)cc1
5.1	IUPAC digitized pKa	1	0	c1ccc(-n2cc[nH+]c2)cc1	c1ccc(-n2ccnc2)cc1	mol6699	c1ccc(-n2ccnc2)cc1
3.75	IUPAC digitized pKa	1	0	O=C(Nc1ccccc1)c1c[nH]c[nH+]1	O=C(Nc1ccccc1)c1c[nH]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
11.97	IUPAC digitized pKa	0	-1	O=C(Nc1ccccc1)c1c[nH]cn1	O=C(Nc1ccccc1)c1c[n-]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
3.69	AttenGpKa training set	1	0	O=C(Nc1ccccc1)c1c[nH]c[nH+]1	O=C(Nc1ccccc1)c1c[nH]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
11.82	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1c[nH]cn1	O=C(Nc1ccccc1)c1c[n-]cn1	mol6700	O=C(Nc1ccccc1)c1c[nH]cn1
5.47	IUPAC digitized pKa	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.46	Datawarrior	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
0.6	Datawarrior	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.36	Baltruschat ChEMBL	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.46000003814697	QSARToolbox	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
0.600000023841858	QSARToolbox	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
-0.7	AttenGpKa training set	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
2.7	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2cc[nH+]c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1	mol6702	O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1
9.06	IUPAC digitized pKa	1	0	CC(=O)N1CCNC1=[NH2+]	CC(=O)N1CCNC1=N	mol6703	CC(=O)N1CCNC1=N
7.48	IUPAC digitized pKa	1	0	CC(=O)[NH+]=C1NCCN1	CC(=O)N=C1NCCN1	mol6704	CC(=O)N=C1NCCN1
7.96	IUPAC digitized pKa	1	0	C[NH+]=C1NCC(=O)N1C	CN=C1NCC(=O)N1C	mol6705	CN=C1NCC(=O)N1C
10.35	IUPAC digitized pKa	1	0	c1ccc2c(CC3NCC[NH2+]3)cccc2c1	c1ccc2c(CC3NCCN3)cccc2c1	mol6708	c1ccc2c(CC3NCCN3)cccc2c1
10.14	IUPAC digitized pKa	1	0	c1ccc2c(CC3NCC[NH2+]3)cccc2c1	c1ccc2c(CC3NCCN3)cccc2c1	mol6708	c1ccc2c(CC3NCCN3)cccc2c1
10.58	IUPAC digitized pKa	1	0	c1ccc(CC2NCC[NH2+]2)cc1	c1ccc(CC2NCCN2)cc1	mol6711	c1ccc(CC2NCCN2)cc1
10.37	IUPAC digitized pKa	1	0	c1ccc(CC2=[NH+]CCN2)cc1	c1ccc(CC2=NCCN2)cc1	mol2310	c1ccc(CC2=NCCN2)cc1
10.3	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(CC2=[NH+]CCN2)cc1	c1ccc(CC2=NCCN2)cc1	mol2310	c1ccc(CC2=NCCN2)cc1
10.7	Hunt	1	0	c1ccc(CC2=[NH+]CCN2)cc1	c1ccc(CC2=NCCN2)cc1	mol2310	c1ccc(CC2=NCCN2)cc1
11.05	IUPAC digitized pKa	1	0	CCC1=[NH+]CCN1	CCC1=NCCN1	mol6713	CCC1=NCCN1
10.2	IUPAC digitized pKa	1	0	COc1ccc(C2=[NH+]CCN2)cc1	COc1ccc(C2=NCCN2)cc1	mol6714	COc1ccc(C2=NCCN2)cc1
10.7	IUPAC digitized pKa	1	0	CN1CC[NH+]=C1c1ccccc1	CN1CCN=C1c1ccccc1	mol6715	CN1CCN=C1c1ccccc1
9.9	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]CCN2)cc1	c1ccc(C2=NCCN2)cc1	mol6716	c1ccc(C2=NCCN2)cc1
-3.67	IUPAC digitized pKa	1	0	CC(=O)O[C@H]1CC(c2ccccc2)=[NH+]O1	CC(=O)O[C@H]1CC(c2ccccc2)=NO1	mol6717	CC(=O)OC1CC(c2ccccc2)=NO1
-1.6	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1Cc1ccccc1	Cc1noc(C)c1Cc1ccccc1	mol6718	Cc1noc(C)c1Cc1ccccc1
-2.32	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1Br	Cc1noc(C)c1Br	mol6719	Cc1noc(C)c1Br
-5.14	IUPAC digitized pKa	1	0	Brc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Brc1c(-c2ccccc2)noc1-c1ccccc1	mol6720	Brc1c(-c2ccccc2)noc1-c1ccccc1
-6.68	IUPAC digitized pKa	1	0	Brc1cc(-c2ccccc2)o[nH+]1	Brc1cc(-c2ccccc2)on1	mol6721	Brc1cc(-c2ccccc2)on1
-5.58	IUPAC digitized pKa	1	0	Brc1c[nH+]oc1-c1ccccc1	Brc1cnoc1-c1ccccc1	mol6722	Brc1cnoc1-c1ccccc1
-2.48	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1Cl	Cc1noc(C)c1Cl	mol6723	Cc1noc(C)c1Cl
-5.2	IUPAC digitized pKa	1	0	Clc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Clc1c(-c2ccccc2)noc1-c1ccccc1	mol6724	Clc1c(-c2ccccc2)noc1-c1ccccc1
-4.35	IUPAC digitized pKa	1	0	Cc1[nH+]oc(-c2ccccc2)c1Cl	Cc1noc(-c2ccccc2)c1Cl	mol6725	Cc1noc(-c2ccccc2)c1Cl
-7.66	IUPAC digitized pKa	1	0	Clc1[nH+]oc(-c2ccccc2)c1Cl	Clc1noc(-c2ccccc2)c1Cl	mol6726	Clc1noc(-c2ccccc2)c1Cl
-3.28	IUPAC digitized pKa	1	0	c1ccc(C2=[NH+]O[C@@H](c3ccccc3)C2)cc1	c1ccc(C2=NO[C@@H](c3ccccc3)C2)cc1	mol6727	c1ccc(C2=NOC(c3ccccc3)C2)cc1
-2.62	AttenGpKa training set	1	0	c1ccc(C2=[NH+]O[C@@H](c3ccccc3)C2)cc1	c1ccc(C2=NO[C@@H](c3ccccc3)C2)cc1	mol6727	c1ccc(C2=NOC(c3ccccc3)C2)cc1
-3.72	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1[N+](=O)[O-]	Cc1noc(C)c1[N+](=O)[O-]	mol6729	Cc1noc(C)c1[N+](=O)[O-]
-3.24	IUPAC digitized pKa	1	0	c1ccc(-c2cc(-c3ccccc3)o[nH+]2)cc1	c1ccc(-c2cc(-c3ccccc3)on2)cc1	mol6730	c1ccc(-c2cc(-c3ccccc3)on2)cc1
-2.06	IUPAC digitized pKa	1	0	Cc1[nH+]oc(C)c1I	Cc1noc(C)c1I	mol6731	Cc1noc(C)c1I
-1.82	IUPAC digitized pKa	1	0	COC(=O)Cc1c(C)[nH+]oc1C	COC(=O)Cc1c(C)noc1C	mol6732	COC(=O)Cc1c(C)noc1C
-3.18	IUPAC digitized pKa	1	0	Cc1c(-c2ccccc2)[nH+]oc1-c1ccccc1	Cc1c(-c2ccccc2)noc1-c1ccccc1	mol6733	Cc1c(-c2ccccc2)noc1-c1ccccc1
-2.45	IUPAC digitized pKa	1	0	Cc1cc(-c2ccccc2)o[nH+]1	Cc1cc(-c2ccccc2)on1	mol6734	Cc1cc(-c2ccccc2)on1
-3.18	IUPAC digitized pKa	1	0	c1ccc(-c2cco[nH+]2)cc1	c1ccc(-c2ccon2)cc1	mol6735	c1ccc(-c2ccon2)cc1
-3.22	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH+]o2)cc1	c1ccc(-c2ccno2)cc1	mol6736	c1ccc(-c2ccno2)cc1
1.91	IUPAC digitized pKa	1	0	O=C(O)C[NH+]1CCOCC1	O=C([O-])C[NH+]1CCOCC1,O=C(O)CN1CCOCC1	mol6737	O=C(O)CN1CCOCC1
7.53	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+]1CCOCC1,O=C(O)CN1CCOCC1	O=C([O-])CN1CCOCC1	mol6737	O=C(O)CN1CCOCC1
5.03	IUPAC digitized pKa	1	0	CCOC(=O)C[NH+]1CCOCC1	CCOC(=O)CN1CCOCC1	mol6738	CCOC(=O)CN1CCOCC1
7.82	IUPAC digitized pKa	1	0	CC(C)C[NH+]1CCOCC1	CC(C)CN1CCOCC1	mol1598	CC(C)CN1CCOCC1
7.69	IUPAC digitized pKa	1	0	CCCCC[NH+]1CCOCC1	CCCCCN1CCOCC1	mol1599	CCCCCN1CCOCC1
10.71	IUPAC digitized pKa	1	0	CN(C1=[NH+]CCCO1)c1ccccc1	CN(C1=NCCCO1)c1ccccc1	mol6740	CN(C1=NCCCO1)c1ccccc1
9.33	IUPAC digitized pKa	1	0	c1ccc(NC2=[NH+]CCCO2)cc1	c1ccc(NC2=NCCCO2)cc1	mol6741	c1ccc(NC2=NCCCO2)cc1
9.3299999	OCHEM	1	0	c1ccc(NC2=[NH+]CCCO2)cc1	c1ccc(NC2=NCCCO2)cc1	mol6741	c1ccc(NC2=NCCCO2)cc1
9.08	IUPAC digitized pKa	1	0	CN1CCCOC1=[NH+]c1ccccc1	CN1CCCOC1=Nc1ccccc1	mol6742	CN1CCCOC1=Nc1ccccc1
0.8	IUPAC digitized pKa	1	0	c1coc[nH+]1	c1cocn1	mol6743	c1cocn1
-0.97	IUPAC digitized pKa	1	0	CC(=O)c1oc[nH+]c1C	CC(=O)c1ocnc1C	mol6747	CC(=O)c1ocnc1C
4.17	IUPAC digitized pKa	0	-1	Cc1nc(C(=O)O)c(C)o1,Cc1[nH+]c(C(=O)[O-])c(C)o1	Cc1nc(C(=O)[O-])c(C)o1	mol2188	Cc1nc(C(=O)O)c(C)o1
3.08	IUPAC digitized pKa	0	-1	Cc1[nH+]c(C)c(C(=O)[O-])o1,Cc1nc(C)c(C(=O)O)o1	Cc1nc(C)c(C(=O)[O-])o1	mol1601	Cc1nc(C)c(C(=O)O)o1
3.4	IUPAC digitized pKa	0	-1	O=C([O-])c1[nH+]c(-c2ccccc2)oc1-c1ccccc1,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1	O=C([O-])c1nc(-c2ccccc2)oc1-c1ccccc1	mol1602	O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1
-0.66	IUPAC digitized pKa	1	0	Cc1[nH+]c(C(=O)O)co1	Cc1nc(C(=O)O)co1,Cc1[nH+]c(C(=O)[O-])co1	mol2189	Cc1nc(C(=O)O)co1
3.59	IUPAC digitized pKa	0	-1	Cc1nc(C(=O)O)co1,Cc1[nH+]c(C(=O)[O-])co1	Cc1nc(C(=O)[O-])co1	mol2189	Cc1nc(C(=O)O)co1
-0.72	IUPAC digitized pKa	1	0	Cc1[nH+]coc1C(=O)O	Cc1ncoc1C(=O)O,Cc1[nH+]coc1C(=O)[O-]	mol2190	Cc1ncoc1C(=O)O
2.88	IUPAC digitized pKa	0	-1	Cc1ncoc1C(=O)O,Cc1[nH+]coc1C(=O)[O-]	Cc1ncoc1C(=O)[O-]	mol2190	Cc1ncoc1C(=O)O
1.09	IUPAC digitized pKa	0	-1	Cc1ncoc1C(=O)O,Cc1[nH+]coc1C(=O)[O-]	Cc1ncoc1C(=O)[O-]	mol2190	Cc1ncoc1C(=O)O
2.86	IUPAC digitized pKa	1	0	Cc1coc(C)[nH+]1	Cc1coc(C)n1	mol6750	Cc1coc(C)n1
2.4	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(-c2ccccc2)o1	Cc1nc(C)c(-c2ccccc2)o1	mol6753	Cc1nc(C)c(-c2ccccc2)o1
0.83	IUPAC digitized pKa	1	0	CCOC(=O)c1oc[nH+]c1C	CCOC(=O)c1ocnc1C	mol6757	CCOC(=O)c1ocnc1C
1.07	IUPAC digitized pKa	1	0	Cc1coc[nH+]1	Cc1cocn1	mol6760	Cc1cocn1
-1.21	IUPAC digitized pKa	1	0	c1ccc(-c2coc[nH+]2)cc1	c1ccc(-c2cocn2)cc1	mol6765	c1ccc(-c2cocn2)cc1
3.51	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C)o1	Cc1nc(C)c(C)o1	mol6767	Cc1nc(C)c(C)o1
3.8	IUPAC digitized pKa	1	0	CN1C(=[NH2+])O[C@@H](c2ccccc2)C1=O	CN1C(=N)O[C@@H](c2ccccc2)C1=O	mol6768	CN1C(=N)OC(c2ccccc2)C1=O
7.22	IUPAC digitized pKa	1	0	CN1CCOC1=[NH+]c1ccccc1	CN1CCOC1=Nc1ccccc1	mol6769	CN1CCOC1=Nc1ccccc1
8.4	IUPAC digitized pKa	1	0	NCc1ncc[nH+]c1N,NCc1[nH+]ccnc1N,Nc1nccnc1C[NH3+],NCc1nccnc1[NH3+]	NCc1nccnc1N	mol6770	NCc1nccnc1N
2.05	IUPAC digitized pKa	2	1	Nc1ncc[nH+]c1C[NH3+],NCc1[nH+]cc[nH+]c1N,[NH3+]Cc1nccnc1[NH3+],NCc1[nH+]ccnc1[NH3+],Nc1[nH+]ccnc1C[NH3+],NCc1ncc[nH+]c1[NH3+]	NCc1ncc[nH+]c1N,NCc1[nH+]ccnc1N,Nc1nccnc1C[NH3+],NCc1nccnc1[NH3+]	mol6770	NCc1nccnc1N
2.48	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N)cnc1C(N)=O,CNc1[nH+]c(N)cnc1C(N)=O,CNc1nc(N)c[nH+]c1C(N)=O,CNc1nc([NH3+])cnc1C(N)=O	CNc1nc(N)cnc1C(N)=O	mol6771	CNc1nc(N)cnc1C(N)=O
2.53	AttenGpKa training set	1	0	C[NH2+]c1nc(N)cnc1C(N)=O,CNc1[nH+]c(N)cnc1C(N)=O,CNc1nc(N)c[nH+]c1C(N)=O,CNc1nc([NH3+])cnc1C(N)=O	CNc1nc(N)cnc1C(N)=O	mol6771	CNc1nc(N)cnc1C(N)=O
-0.43	IUPAC digitized pKa	1	0	N#Cc1nccnc1[NH3+],N#Cc1[nH+]ccnc1N,N#Cc1ncc[nH+]c1N	N#Cc1nccnc1N	mol6774	N#Cc1nccnc1N
-0.430000007152557	QSARToolbox	1	0	N#Cc1nccnc1[NH3+],N#Cc1[nH+]ccnc1N,N#Cc1ncc[nH+]c1N	N#Cc1nccnc1N	mol6774	N#Cc1nccnc1N
2.8	IUPAC digitized pKa	1	0	CCOC(=O)NCc1nccnc1[NH3+],CCOC(=O)NCc1[nH+]ccnc1N,CCOC(=O)NCc1ncc[nH+]c1N	CCOC(=O)NCc1nccnc1N	mol6775	CCOC(=O)NCc1nccnc1N
-0.92	IUPAC digitized pKa	2	1	C[NH2+]c1[nH+]c(O)cnc1C(N)=O,C[NH2+]c1nc(O)c[nH+]c1C(N)=O,CNc1[nH+]c(O)c[nH+]c1C(N)=O	C[NH2+]c1nc(O)cnc1C(N)=O,C[NH2+]c1nc([O-])c[nH+]c1C(N)=O,CNc1[nH+]c(O)cnc1C(N)=O,CNc1nc(O)c[nH+]c1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
7.48	IUPAC digitized pKa	0	-1	C[NH2+]c1nc([O-])cnc1C(N)=O,CNc1nc(O)cnc1C(N)=O,CNc1nc([O-])c[nH+]c1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
-0.920000016689301	QSARToolbox	2	1	C[NH2+]c1[nH+]c(O)cnc1C(N)=O,C[NH2+]c1nc(O)c[nH+]c1C(N)=O,CNc1[nH+]c(O)c[nH+]c1C(N)=O	C[NH2+]c1nc(O)cnc1C(N)=O,C[NH2+]c1nc([O-])c[nH+]c1C(N)=O,CNc1[nH+]c(O)cnc1C(N)=O,CNc1nc(O)c[nH+]c1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
7.48000001907349	QSARToolbox	0	-1	C[NH2+]c1nc([O-])cnc1C(N)=O,CNc1nc(O)cnc1C(N)=O,CNc1nc([O-])c[nH+]c1C(N)=O	CNc1nc([O-])cnc1C(N)=O	mol6777	CNc1nc(O)cnc1C(N)=O
-1.05	IUPAC digitized pKa	1	0	CNc1nc(O)c[nH+]c1C=O,C[NH2+]c1nc([O-])c[nH+]c1C=O,CNc1[nH+]c(O)cnc1C=O,C[NH2+]c1nc(O)cnc1C=O	CNc1nc(O)cnc1C=O,CNc1nc([O-])c[nH+]c1C=O,C[NH2+]c1nc([O-])cnc1C=O	mol6779	CNc1nc(O)cnc1C=O
6.44	IUPAC digitized pKa	0	-1	CNc1nc(O)cnc1C=O,CNc1nc([O-])c[nH+]c1C=O,C[NH2+]c1nc([O-])cnc1C=O	CNc1nc([O-])cnc1C=O	mol6779	CNc1nc(O)cnc1C=O
-1.26	IUPAC digitized pKa	2	1	Cc1c([NH3+])c(=[OH+])n(-c2ccccc2)n1C	Cc1c([NH3+])c(=O)n(-c2ccccc2)n1C	mol6790	Cc1c(N)c(=O)n(-c2ccccc2)n1C
4.21	AttenGpKa training set	1	0	Cc1c([NH3+])c(=O)n(-c2ccccc2)n1C	Cc1c(N)c(=O)n(-c2ccccc2)n1C	mol6790	Cc1c(N)c(=O)n(-c2ccccc2)n1C
4.83	IUPAC digitized pKa	1	0	CCCCCn1[nH+]c(C)cc1N,CCCCCn1nc(C)cc1[NH3+]	CCCCCn1nc(C)cc1N	mol6793	CCCCCn1nc(C)cc1N
4.76	AttenGpKa training set	1	0	CCCCCn1[nH+]c(C)cc1N,CCCCCn1nc(C)cc1[NH3+]	CCCCCn1nc(C)cc1N	mol6793	CCCCCn1nc(C)cc1N
3.95	IUPAC digitized pKa	1	0	Cc1cc([NH3+])n(-c2ccccc2)n1,Cc1cc(N)n(-c2ccccc2)[nH+]1	Cc1cc(N)n(-c2ccccc2)n1	mol6794	Cc1cc(N)n(-c2ccccc2)n1
2.96	IUPAC digitized pKa	1	0	Nc1ccn(-c2ccccc2)[nH+]1,[NH3+]c1ccn(-c2ccccc2)n1	Nc1ccn(-c2ccccc2)n1	mol6796	Nc1ccn(-c2ccccc2)n1
2.91	AttenGpKa training set	1	0	Nc1ccn(-c2ccccc2)[nH+]1,[NH3+]c1ccn(-c2ccccc2)n1	Nc1ccn(-c2ccccc2)n1	mol6796	Nc1ccn(-c2ccccc2)n1
4.8	IUPAC digitized pKa	1	0	[NH3+]c1cnn(-c2ccccc2)c1,Nc1c[nH+]n(-c2ccccc2)c1	Nc1cnn(-c2ccccc2)c1	mol6797	Nc1cnn(-c2ccccc2)c1
4.73	AttenGpKa training set	1	0	[NH3+]c1cnn(-c2ccccc2)c1,Nc1c[nH+]n(-c2ccccc2)c1	Nc1cnn(-c2ccccc2)c1	mol6797	Nc1cnn(-c2ccccc2)c1
0.64	IUPAC digitized pKa	1	0	Brc1c[nH][nH+]c1	Brc1cn[nH]c1	mol6800	Brc1cn[nH]c1
12.69	Datawarrior	0	-1	Brc1cn[nH]c1	Brc1cn[n-]c1	mol6800	Brc1cn[nH]c1
12.6899995803833	QSARToolbox	0	-1	Brc1cn[nH]c1	Brc1cn[n-]c1	mol6800	Brc1cn[nH]c1
2.68	IUPAC digitized pKa	1	0	BrC1=[NH+]NC2(CCCC2)C1,BrC1=N[NH2+]C2(CCCC2)C1	BrC1=NNC2(CCCC2)C1	mol6802	BrC1=NNC2(CCCC2)C1
2.7	IUPAC digitized pKa	1	0	BrC1=[NH+]NC2(CCC2)C1,BrC1=N[NH2+]C2(CCC2)C1	BrC1=NNC2(CCC2)C1	mol6803	BrC1=NNC2(CCC2)C1
0.87	IUPAC digitized pKa	1	0	Cc1[nH+]n(C)cc1Br	Cc1nn(C)cc1Br	mol6804	Cc1nn(C)cc1Br
0.91	IUPAC digitized pKa	1	0	Cc1c(Br)c[nH+]n1C	Cc1c(Br)cnn1C	mol6805	Cc1c(Br)cnn1C
2.3	IUPAC digitized pKa	1	0	Cc1[nH][nH+]c(C)c1Br	Cc1n[nH]c(C)c1Br	mol6806	Cc1n[nH]c(C)c1Br
1.2	IUPAC digitized pKa	1	0	Cc1cc(Br)n(C)[nH+]1	Cc1cc(Br)n(C)n1	mol6807	Cc1cc(Br)n(C)n1
1.53	IUPAC digitized pKa	1	0	CCc1[nH+][nH]cc1Br	CCc1n[nH]cc1Br	mol6808	CCc1n[nH]cc1Br
0.24	IUPAC digitized pKa	1	0	Cc1c[nH][nH+]c1Br	Cc1c[nH]nc1Br	mol6809	Cc1c[nH]nc1Br
0.45	IUPAC digitized pKa	1	0	Cc1cc(Br)[nH+][nH]1	Cc1cc(Br)n[nH]1	mol6810	Cc1cc(Br)n[nH]1
0.18	IUPAC digitized pKa	1	0	Cn1cc(Br)c[nH+]1	Cn1cc(Br)cn1	mol6811	Cn1cc(Br)cn1
1.46	IUPAC digitized pKa	1	0	Cc1[nH+][nH]cc1Br	Cc1n[nH]cc1Br	mol6812	Cc1n[nH]cc1Br
1.2	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c(-c2ccccc2)c1Br	Cc1n[nH]c(-c2ccccc2)c1Br	mol6813	Cc1n[nH]c(-c2ccccc2)c1Br
0.3	IUPAC digitized pKa	1	0	Brc1c[nH+][nH]c1-c1ccccc1	Brc1cn[nH]c1-c1ccccc1	mol6815	Brc1cn[nH]c1-c1ccccc1
1.78	IUPAC digitized pKa	1	0	Cc1[nH+]n(C)c(C)c1Br	Cc1nn(C)c(C)c1Br	mol6816	Cc1nn(C)c(C)c1Br
2.0	IUPAC digitized pKa	1	0	CC(C)(C)n1ccc[nH+]1	CC(C)(C)n1cccn1	mol6817	CC(C)(C)n1cccn1
1.95	IUPAC digitized pKa	1	0	CC(C)(C)n1ccc[nH+]1	CC(C)(C)n1cccn1	mol6817	CC(C)(C)n1cccn1
1.92	AttenGpKa training set	1	0	CC(C)(C)n1ccc[nH+]1	CC(C)(C)n1cccn1	mol6817	CC(C)(C)n1cccn1
3.3	IUPAC digitized pKa	1	0	CC(C)(C)c1cc[nH][nH+]1	CC(C)(C)c1cc[nH]n1	mol6818	CC(C)(C)c1cc[nH]n1
5.27	IUPAC digitized pKa	1	0	CC(C)(C)C1=[NH+]NCC1,CC(C)(C)C1=N[NH2+]CC1	CC(C)(C)C1=NNCC1	mol6819	CC(C)(C)C1=NNCC1
5.35	IUPAC digitized pKa	1	0	CC(C)(C)C1=[NH+]NCC1,CC(C)(C)C1=N[NH2+]CC1	CC(C)(C)C1=NNCC1	mol6819	CC(C)(C)C1=NNCC1
0.6	IUPAC digitized pKa	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
1.24	Datawarrior	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
2.02999997138977	QSARToolbox	1	0	Clc1c[nH][nH+]c1	Clc1cn[nH]c1	mol6823	Clc1cn[nH]c1
2.22	IUPAC digitized pKa	1	0	Cc1[nH][nH+]c(C)c1Cl	Cc1n[nH]c(C)c1Cl	mol6824	Cc1n[nH]c(C)c1Cl
2.23	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1Cl	Cc1n[nH]c(C)c1Cl	mol6824	Cc1n[nH]c(C)c1Cl
1.5	IUPAC digitized pKa	1	0	CCc1[nH+][nH]cc1Cl	CCc1n[nH]cc1Cl	mol6825	CCc1n[nH]cc1Cl
0.3	IUPAC digitized pKa	1	0	Cc1cc(Cl)[nH+][nH]1	Cc1cc(Cl)n[nH]1	mol6826	Cc1cc(Cl)n[nH]1
1.42	IUPAC digitized pKa	1	0	Cc1[nH+][nH]cc1Cl	Cc1n[nH]cc1Cl	mol6827	Cc1n[nH]cc1Cl
1.4	Datawarrior	1	0	Cc1[nH+][nH]cc1Cl	Cc1n[nH]cc1Cl	mol6827	Cc1n[nH]cc1Cl
0.26	IUPAC digitized pKa	1	0	Clc1c[nH][nH+]c1-c1ccccc1	Clc1c[nH]nc1-c1ccccc1	mol6829	Clc1c[nH]nc1-c1ccccc1
4.62	IUPAC digitized pKa	1	0	C1=[NH+]NCC1,C1=N[NH2+]CC1	C1=NNCC1	mol6839	C1=NNCC1
4.85	IUPAC digitized pKa	1	0	CC1=N[NH+](C)CC1,CC1=[NH+]N(C)CC1	CC1=NN(C)CC1	mol6840	CC1=NN(C)CC1
3.56	IUPAC digitized pKa	1	0	C[C@@H]1CC=N[NH+]1C,C[C@@H]1CC=[NH+]N1C	C[C@@H]1CC=NN1C	mol6841	CC1CC=NN1C
1.38	IUPAC digitized pKa	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.45	Datawarrior	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.4	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.44	OCHEM	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.5	OCHEM	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
5.4	OCHEM	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
3.9	OCHEM	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
0.0	Baltruschat ChEMBL	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.3	Baltruschat ChEMBL	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.46000003814697	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.44000005722046	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.10000002384186	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.41999995708466	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.45000004768372	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
1.21	AttenGpKa training set	1	0	Cc1cc(=[OH+])n(-c2ccccc2)n1C	Cc1cc(=O)n(-c2ccccc2)n1C	mol4008	Cc1cc(=O)n(-c2ccccc2)n1C
3.5	IUPAC digitized pKa	1	0	CC1=N[NH+](C)[C@H](c2ccccc2)C1,CC1=[NH+]N(C)[C@H](c2ccccc2)C1	CC1=NN(C)[C@H](c2ccccc2)C1	mol6846	CC1=NN(C)C(c2ccccc2)C1
2.42	IUPAC digitized pKa	1	0	CC1=C[C@H]([SeH])[NH+](C)N1c1ccccc1,CC1=C[C@H]([SeH])N(C)[NH+]1c1ccccc1,CC1=C[C@H]([Se-])[NH+](C)[NH+]1c1ccccc1	CC1=C[C@H]([SeH])N(C)N1c1ccccc1,CC1=C[C@H]([Se-])[NH+](C)N1c1ccccc1,CC1=C[C@H]([Se-])N(C)[NH+]1c1ccccc1	mol6848	CC1=CC([SeH])N(C)N1c1ccccc1
2.49	IUPAC digitized pKa	1	0	Cc1cc(=[SH+])n(-c2ccccc2)n1C	Cc1cc(=S)n(-c2ccccc2)n1C	mol6849	Cc1cc(=S)n(-c2ccccc2)n1C
2.29	IUPAC digitized pKa	1	0	Cc1cc(=[SH+])n(C)n1-c1ccccc1	Cc1cc(=S)n(C)n1-c1ccccc1	mol6850	Cc1cc(=S)n(C)n1-c1ccccc1
10.4	IUPAC digitized pKa	1	0	Cc1cc(=[NH2+])n(-c2ccccc2)n1C	Cc1cc(=N)n(-c2ccccc2)n1C	mol6851	Cc1cc(=N)n(-c2ccccc2)n1C
10.6	IUPAC digitized pKa	1	0	Cc1cc(=[NH2+])n(C)n1-c1ccccc1	Cc1cc(=N)n(C)n1-c1ccccc1	mol6852	Cc1cc(=N)n(C)n1-c1ccccc1
-0.36	IUPAC digitized pKa	1	0	Cc1c(I)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(I)c(=O)n(-c2ccccc2)n1C	mol6853	Cc1c(I)c(=O)n(-c2ccccc2)n1C
1.17	IUPAC digitized pKa	1	0	Cc1c(C(C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	mol6854	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
2.4	Datawarrior	1	0	Cc1c(C(C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	mol6854	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
2.4000001	OCHEM	1	0	Cc1c(C(C)C)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C	mol6854	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
5.55	IUPAC digitized pKa	1	0	CC1=N[NH2+]CC1,CC1=[NH+]NCC1	CC1=NNCC1	mol6855	CC1=NNCC1
5.6	IUPAC digitized pKa	1	0	CC1=N[NH2+]CC1,CC1=[NH+]NCC1	CC1=NNCC1	mol6855	CC1=NNCC1
4.58	IUPAC digitized pKa	1	0	C[C@@H]1C=N[NH2+]C1,C[C@@H]1C=[NH+]NC1	C[C@@H]1C=NNC1	mol6856	CC1C=NNC1
4.3	IUPAC digitized pKa	1	0	C[C@H]1CC=[NH+]N1,C[C@H]1CC=N[NH2+]1	C[C@H]1CC=NN1	mol6857	CC1CC=NN1
2.42	IUPAC digitized pKa	1	0	Cn1ccc(=[OH+])n1-c1ccccc1	Cn1ccc(=O)n1-c1ccccc1	mol6863	Cn1ccc(=O)n1-c1ccccc1
2.4	IUPAC digitized pKa	1	0	Cn1c(=[OH+])ccn1-c1ccccc1	Cn1c(=O)ccn1-c1ccccc1	mol6864	Cn1c(=O)ccn1-c1ccccc1
5.17	IUPAC digitized pKa	1	0	CC1=[NH+]NC2(CCCC2)C1,CC1=N[NH2+]C2(CCCC2)C1	CC1=NNC2(CCCC2)C1	mol6866	CC1=NNC2(CCCC2)C1
4.62	IUPAC digitized pKa	1	0	CC1=N[NH2+]C[C@@H]1c1ccccc1,CC1=[NH+]NC[C@@H]1c1ccccc1	CC1=NNC[C@@H]1c1ccccc1	mol6867	CC1=NNCC1c1ccccc1
4.26	IUPAC digitized pKa	1	0	CC1=[NH+]N[C@@H](c2ccccc2)C1,CC1=N[NH2+][C@@H](c2ccccc2)C1	CC1=NN[C@@H](c2ccccc2)C1	mol6868	CC1=NNC(c2ccccc2)C1
4.17	IUPAC digitized pKa	1	0	C[C@H]1CC(c2ccccc2)=[NH+]N1,C[C@H]1CC(c2ccccc2)=N[NH2+]1	C[C@H]1CC(c2ccccc2)=NN1	mol6869	CC1CC(c2ccccc2)=NN1
4.16	IUPAC digitized pKa	1	0	C1=[NH+]NC2(C1)CCCC2,C1=N[NH2+]C2(C1)CCCC2	C1=NNC2(C1)CCCC2	mol6871	C1=NNC2(C1)CCCC2
4.68	IUPAC digitized pKa	1	0	CC1=N[NH+](C)C(C)(C)C1,CC1=[NH+]N(C)C(C)(C)C1	CC1=NN(C)C(C)(C)C1	mol6872	CC1=NN(C)C(C)(C)C1
4.2	IUPAC digitized pKa	1	0	C1=[NH+]NC2(C1)CCC2,C1=N[NH2+]C2(C1)CCC2	C1=NNC2(C1)CCC2	mol6873	C1=NNC2(C1)CCC2
5.19	IUPAC digitized pKa	1	0	CC1=[NH+]NC(C)(C)C1,CC1=N[NH2+]C(C)(C)C1	CC1=NNC(C)(C)C1	mol6875	CC1=NNC(C)(C)C1
2.48	IUPAC digitized pKa	1	0	Cc1c[nH+]n(C)c1	Cc1cnn(C)c1	mol6879	Cc1cnn(C)c1
2.89	IUPAC digitized pKa	1	0	Cc1cc[nH+]n1C	Cc1ccnn1C	mol6880	Cc1ccnn1C
3.91	IUPAC digitized pKa	1	0	Cc1c[nH][nH+]c1C	Cc1c[nH]nc1C	mol6881	Cc1c[nH]nc1C
-0.1	IUPAC digitized pKa	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C	mol6882	Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C
0.55	IUPAC digitized pKa	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	mol6883	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
0.2	IUPAC digitized pKa	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C	Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C	mol6884	Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
0.51	IUPAC digitized pKa	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C	mol6886	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C
0.5	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])cc2)[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C	mol6886	Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C
1.5	IUPAC digitized pKa	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1	mol6887	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
1.47	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1	mol6887	Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1
1.08	IUPAC digitized pKa	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1C	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C	mol6888	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C
1.06	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1C	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C	mol6888	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C
3.47	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c(-c2ccccc2)c1C	Cc1n[nH]c(-c2ccccc2)c1C	mol6889	Cc1n[nH]c(-c2ccccc2)c1C
2.0	IUPAC digitized pKa	1	0	CCn1ccc[nH+]1	CCn1cccn1	mol6896	CCn1cccn1
3.3	IUPAC digitized pKa	1	0	CCc1cc[nH][nH+]1	CCc1cc[nH]n1	mol6897	CCc1cc[nH]n1
5.47	IUPAC digitized pKa	1	0	CCC1=[NH+]NCC1,CCC1=N[NH2+]CC1	CCC1=NNCC1	mol6898	CCC1=NNCC1
0.46	IUPAC digitized pKa	1	0	Oc1ccn(-c2ccccc2)[nH+]1	Oc1ccn(-c2ccccc2)n1	mol6903	Oc1ccn(-c2ccccc2)n1
7.72	IUPAC digitized pKa	0	-1	Oc1ccn(-c2ccccc2)n1	[O-]c1ccn(-c2ccccc2)n1	mol6903	Oc1ccn(-c2ccccc2)n1
7.54	AttenGpKa training set	0	-1	Oc1ccn(-c2ccccc2)n1	[O-]c1ccn(-c2ccccc2)n1	mol6903	Oc1ccn(-c2ccccc2)n1
0.82	IUPAC digitized pKa	1	0	Ic1c[nH][nH+]c1	Ic1cn[nH]c1	mol6904	Ic1cn[nH]c1
2.36	IUPAC digitized pKa	1	0	Cc1[nH][nH+]c(C)c1I	Cc1n[nH]c(C)c1I	mol6905	Cc1n[nH]c(C)c1I
1.59	IUPAC digitized pKa	1	0	Cc1[nH+][nH]cc1I	Cc1n[nH]cc1I	mol6906	Cc1n[nH]cc1I
3.09	IUPAC digitized pKa	1	0	Cc1c[nH][nH+]c1	Cc1cn[nH]c1	mol6908	Cc1cn[nH]c1
14.66	AttenGpKa training set	0	-1	Cc1cn[nH]c1	Cc1cn[n-]c1	mol6908	Cc1cn[nH]c1
0.14	IUPAC digitized pKa	1	0	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1	mol6913	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
0.13	AttenGpKa training set	1	0	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1	mol6913	Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
0.62	IUPAC digitized pKa	1	0	Cc1cc[nH+]n1-c1ccc([N+](=O)[O-])cc1	Cc1ccnn1-c1ccc([N+](=O)[O-])cc1	mol6915	Cc1ccnn1-c1ccc([N+](=O)[O-])cc1
2.92	IUPAC digitized pKa	1	0	Cc1cc(-c2ccccc2)[nH][nH+]1	Cc1cc(-c2ccccc2)[nH]n1	mol6916	Cc1cc(-c2ccccc2)[nH]n1
14.3	AttenGpKa training set	0	-1	Cc1cc(-c2ccccc2)[nH]n1	Cc1cc(-c2ccccc2)[n-]n1	mol6916	Cc1cc(-c2ccccc2)[nH]n1
2.68	IUPAC digitized pKa	1	0	Cc1c[nH][nH+]c1-c1ccccc1	Cc1c[nH]nc1-c1ccccc1	mol6917	Cc1c[nH]nc1-c1ccccc1
0.44	IUPAC digitized pKa	1	0	c1ccc(-n2ccc[nH+]2)cc1	c1ccc(-n2cccn2)cc1	mol6920	c1ccc(-n2cccn2)cc1
0.43	AttenGpKa training set	1	0	c1ccc(-n2ccc[nH+]2)cc1	c1ccc(-n2cccn2)cc1	mol6920	c1ccc(-n2cccn2)cc1
2.13	IUPAC digitized pKa	1	0	c1ccc(-c2cc[nH][nH+]2)cc1	c1ccc(-c2cc[nH]n2)cc1	mol6921	c1ccc(-c2cc[nH]n2)cc1
13.84	AttenGpKa training set	0	-1	c1ccc(-c2cc[nH]n2)cc1	c1ccc(-c2cc[n-]n2)cc1	mol6921	c1ccc(-c2cc[nH]n2)cc1
3.02	IUPAC digitized pKa	1	0	C[C@@H]1C[NH+](C)NC1=O	C[C@@H]1CN(C)NC1=O	mol6922	CC1CN(C)NC1=O
2.92	IUPAC digitized pKa	1	0	C[C@@H]1CC(=O)N[NH+]1C	C[C@@H]1CC(=O)NN1C	mol6923	CC1CC(=O)NN1C
3.35	IUPAC digitized pKa	1	0	C[C@H]1C[NH2+]NC1=O	C[C@H]1CNNC1=O	mol6925	CC1CNNC1=O
3.25	IUPAC digitized pKa	1	0	C[C@H]1CC(=O)N[NH2+]1	C[C@H]1CC(=O)NN1	mol6926	CC1CC(=O)NN1
1.94	IUPAC digitized pKa	1	0	C[NH+]1NC(=O)C[C@H]1c1ccccc1	CN1NC(=O)C[C@H]1c1ccccc1	mol6927	CN1NC(=O)CC1c1ccccc1
3.36	IUPAC digitized pKa	1	0	O=C1CC[NH2+]N1	O=C1CCNN1	mol6932	O=C1CCNN1
2.28	IUPAC digitized pKa	1	0	O=C1C[C@H](c2ccccc2)[NH2+]N1	O=C1C[C@H](c2ccccc2)NN1	mol6935	O=C1CC(c2ccccc2)NN1
4.27	IUPAC digitized pKa	1	0	Cc1[nH+]n(C)c(C)c1C	Cc1nn(C)c(C)c1C	mol6936	Cc1nn(C)c(C)c1C
4.48	Datawarrior	1	0	Cc1[nH+]n(C)c(C)c1C	Cc1nn(C)c(C)c1C	mol6936	Cc1nn(C)c(C)c1C
3.8	IUPAC digitized pKa	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
3.96	Datawarrior	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
3.96000003814697	QSARToolbox	1	0	Cc1cc(C)n(C)[nH+]1	Cc1cc(C)n(C)n1	mol6937	Cc1cc(C)n(C)n1
4.63	IUPAC digitized pKa	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
4.82	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
4.8200002	OCHEM	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
4.82000017166138	QSARToolbox	1	0	Cc1[nH][nH+]c(C)c1C	Cc1n[nH]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
15.49	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1C	Cc1n[n-]c(C)c1C	mol6938	Cc1n[nH]c(C)c1C
0.7	IUPAC digitized pKa	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C	mol6939	Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C
1.87	IUPAC digitized pKa	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	mol6940	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
1.84	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C	mol6940	Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C
3.85	IUPAC digitized pKa	1	0	Nc1ccc(Cl)n[nH+]1,Nc1ccc(Cl)[nH+]n1,[NH3+]c1ccc(Cl)nn1	Nc1ccc(Cl)nn1	mol6955	Nc1ccc(Cl)nn1
3.84999990463257	QSARToolbox	1	0	Nc1ccc(Cl)n[nH+]1,Nc1ccc(Cl)[nH+]n1,[NH3+]c1ccc(Cl)nn1	Nc1ccc(Cl)nn1	mol6955	Nc1ccc(Cl)nn1
-0.14	IUPAC digitized pKa	1	0	[NH3+]c1ccc([S-])n[nH+]1,[NH3+]c1ccc(S)nn1,Nc1ccc(S)[nH+]n1,Nc1ccc(S)n[nH+]1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
9.05	IUPAC digitized pKa	0	-1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	Nc1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
-0.140000000596046	QSARToolbox	1	0	[NH3+]c1ccc([S-])n[nH+]1,[NH3+]c1ccc(S)nn1,Nc1ccc(S)[nH+]n1,Nc1ccc(S)n[nH+]1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
9.5	QSARToolbox	0	-1	Nc1ccc([S-])n[nH+]1,Nc1ccc(S)nn1,[NH3+]c1ccc([S-])nn1	Nc1ccc([S-])nn1	mol6956	Nc1ccc(S)nn1
5.61	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])nn1,CSc1ccc(N)[nH+]n1,CSc1ccc(N)n[nH+]1	CSc1ccc(N)nn1	mol6957	CSc1ccc(N)nn1
5.6100001335144	QSARToolbox	1	0	CSc1ccc([NH3+])nn1,CSc1ccc(N)[nH+]n1,CSc1ccc(N)n[nH+]1	CSc1ccc(N)nn1	mol6957	CSc1ccc(N)nn1
4.01	IUPAC digitized pKa	1	0	CNc1ccc(Cl)n[nH+]1,CNc1ccc(Cl)[nH+]n1,C[NH2+]c1ccc(Cl)nn1	CNc1ccc(Cl)nn1	mol6958	CNc1ccc(Cl)nn1
3.51	IUPAC digitized pKa	1	0	Clc1ccc(N2CCCCC2)[nH+]n1,Clc1ccc(N2CCCCC2)n[nH+]1,Clc1ccc([NH+]2CCCCC2)nn1	Clc1ccc(N2CCCCC2)nn1	mol6959	Clc1ccc(N2CCCCC2)nn1
-1.32	IUPAC digitized pKa	1	0	Cn1[nH+]c(O)ccc1=O	Cn1nc(O)ccc1=O	mol6960	Cn1nc(O)ccc1=O
5.46	IUPAC digitized pKa	0	-1	Cn1nc(O)ccc1=O	Cn1nc([O-])ccc1=O	mol6960	Cn1nc(O)ccc1=O
5.65	Datawarrior	0	-1	Cn1nc(O)ccc1=O	Cn1nc([O-])ccc1=O	mol6960	Cn1nc(O)ccc1=O
5.6500001	OCHEM	0	-1	Cn1nc(O)ccc1=O	Cn1nc([O-])ccc1=O	mol6960	Cn1nc(O)ccc1=O
-1.39	IUPAC digitized pKa	1	0	Oc1ccc(=S)[nH][nH+]1	Oc1ccc(=S)[nH]n1	mol6961	Oc1ccc(=S)[nH]n1
3.32	IUPAC digitized pKa	0	-1	Oc1ccc(=S)[nH]n1	[O-]c1ccc(=S)[nH]n1,Oc1ccc(=S)[n-]n1	mol6961	Oc1ccc(=S)[nH]n1
-1.38999998569489	QSARToolbox	1	0	Oc1ccc(=S)[nH][nH+]1	Oc1ccc(=S)[nH]n1	mol6961	Oc1ccc(=S)[nH]n1
3.3199999332428	QSARToolbox	0	-1	Oc1ccc(=S)[nH]n1	[O-]c1ccc(=S)[nH]n1,Oc1ccc(=S)[n-]n1	mol6961	Oc1ccc(=S)[nH]n1
2.31	IUPAC digitized pKa	0	-1	CN1C=CC=C(O)N1	CN1C=CC=C([O-])N1	mol6965	CN1C=CC=C(O)N1
-0.34	IUPAC digitized pKa	2	1	C[NH+]1C=C(S)C=C[NH2+]1	C[NH+]1C=C(S)C=CN1,C[NH+]1C=C([S-])C=C[NH2+]1,CN1C=C(S)C=C[NH2+]1	mol6967	CN1C=C(S)C=CN1
-0.04	IUPAC digitized pKa	1	0	C[NH2+]c1ccc(S)nn1,C[NH2+]c1ccc([S-])n[nH+]1,CNc1ccc(S)n[nH+]1,CNc1ccc(S)[nH+]n1	C[NH2+]c1ccc([S-])nn1,CNc1ccc(S)nn1,CNc1ccc([S-])n[nH+]1	mol6968	CNc1ccc(S)nn1
9.46	IUPAC digitized pKa	0	-1	C[NH2+]c1ccc([S-])nn1,CNc1ccc(S)nn1,CNc1ccc([S-])n[nH+]1	CNc1ccc([S-])nn1	mol6968	CNc1ccc(S)nn1
-0.06	IUPAC digitized pKa	1	0	Sc1ccc(N2CCCCC2)n[nH+]1,Sc1ccc([NH+]2CCCCC2)nn1,[S-]c1ccc([NH+]2CCCCC2)[nH+]n1,Sc1ccc(N2CCCCC2)[nH+]n1	[S-]c1ccc([NH+]2CCCCC2)nn1,[S-]c1ccc(N2CCCCC2)[nH+]n1,Sc1ccc(N2CCCCC2)nn1	mol6969	Sc1ccc(N2CCCCC2)nn1
9.31	IUPAC digitized pKa	0	-1	[S-]c1ccc([NH+]2CCCCC2)nn1,[S-]c1ccc(N2CCCCC2)[nH+]n1,Sc1ccc(N2CCCCC2)nn1	[S-]c1ccc(N2CCCCC2)nn1	mol6969	Sc1ccc(N2CCCCC2)nn1
-2.36	IUPAC digitized pKa	1	0	COc1ccc(=S)[nH][nH+]1	COc1ccc(=S)[nH]n1	mol6963	COc1ccc(=S)[nH]n1
6.95	IUPAC digitized pKa	0	-1	COc1ccc(=S)[nH]n1	COc1ccc(=S)[n-]n1	mol6963	COc1ccc(=S)[nH]n1
-2.35999989509583	QSARToolbox	1	0	COc1ccc(=S)[nH][nH+]1	COc1ccc(=S)[nH]n1	mol6963	COc1ccc(=S)[nH]n1
6.94999980926514	QSARToolbox	0	-1	COc1ccc(=S)[nH]n1	COc1ccc(=S)[n-]n1	mol6963	COc1ccc(=S)[nH]n1
1.84	IUPAC digitized pKa	1	0	COc1ccc(SC)[nH+]n1,COc1ccc(SC)n[nH+]1	COc1ccc(SC)nn1	mol6970	COc1ccc(SC)nn1
1.8400000333786	QSARToolbox	1	0	COc1ccc(SC)[nH+]n1,COc1ccc(SC)n[nH+]1	COc1ccc(SC)nn1	mol6970	COc1ccc(SC)nn1
5.94	IUPAC digitized pKa	1	0	CNc1ccc(SC)[nH+]n1,C[NH2+]c1ccc(SC)nn1,CNc1ccc(SC)n[nH+]1	CNc1ccc(SC)nn1	mol6971	CNc1ccc(SC)nn1
-0.62	IUPAC digitized pKa	1	0	C[S@@+]([O-])c1ccc[nH+]n1,C[S@@+]([O-])c1cccn[nH+]1	C[S@@+]([O-])c1cccnn1	mol6972	C[S+]([O-])c1cccnn1
-0.620000004768372	QSARToolbox	1	0	C[S@@+]([O-])c1ccc[nH+]n1,C[S@@+]([O-])c1cccn[nH+]1	C[S@@+]([O-])c1cccnn1	mol6972	C[S+]([O-])c1cccnn1
-1.01	IUPAC digitized pKa	1	0	CS(=O)(=O)c1cccn[nH+]1,CS(=O)(=O)c1ccc[nH+]n1	CS(=O)(=O)c1cccnn1	mol6974	CS(=O)(=O)c1cccnn1
-1.10000002384186	QSARToolbox	1	0	CS(=O)(=O)c1cccn[nH+]1,CS(=O)(=O)c1ccc[nH+]n1	CS(=O)(=O)c1cccnn1	mol6974	CS(=O)(=O)c1cccnn1
-1.06	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccn[nH+]c1,CS(=O)(=O)c1cc[nH+]nc1	CS(=O)(=O)c1ccnnc1	mol6975	CS(=O)(=O)c1ccnnc1
-1.60000002384186	QSARToolbox	1	0	CS(=O)(=O)c1ccn[nH+]c1,CS(=O)(=O)c1cc[nH+]nc1	CS(=O)(=O)c1ccnnc1	mol6975	CS(=O)(=O)c1ccnnc1
5.13	IUPAC digitized pKa	1	0	CSc1ccc([NH+]2CCCCC2)nn1,CSc1ccc(N2CCCCC2)[nH+]n1,CSc1ccc(N2CCCCC2)n[nH+]1	CSc1ccc(N2CCCCC2)nn1	mol6976	CSc1ccc(N2CCCCC2)nn1
2.71	IUPAC digitized pKa	1	0	CC(=O)Nc1ccnc[nH+]1,CC(=O)Nc1cc[nH+]cn1	CC(=O)Nc1ccncn1	mol6980	CC(=O)Nc1ccncn1
9.27	IUPAC digitized pKa	0	-1	CC(=O)Nc1cnc(S)nc1N,CC(=O)Nc1cnc([S-])nc1[NH3+]	CC(=O)Nc1cnc([S-])nc1N	mol6981	CC(=O)Nc1cnc(S)nc1N
3.07	IUPAC digitized pKa	1	0	CC(=O)Nc1c([O-])nc(N)[nH+]c1[NH3+],CC(=O)Nc1c(N)nc([NH3+])nc1O,CC(=O)Nc1c([NH3+])nc([NH3+])nc1[O-],CC(=O)Nc1c([O-])nc([NH3+])[nH+]c1N,CC(=O)Nc1c(N)nc(N)[nH+]c1O,CC(=O)Nc1c([NH3+])nc(N)nc1O,CC(=O)Nc1c(O)nc(N)[nH+]c1N	CC(=O)Nc1c(N)nc([NH3+])nc1[O-],CC(=O)Nc1c([NH3+])nc(N)nc1[O-],CC(=O)Nc1c(N)nc(N)nc1O,CC(=O)Nc1c([O-])nc(N)[nH+]c1N	mol6982	CC(=O)Nc1c(N)nc(N)nc1O
9.87	IUPAC digitized pKa	0	-1	CC(=O)Nc1c(N)nc([NH3+])nc1[O-],CC(=O)Nc1c([NH3+])nc(N)nc1[O-],CC(=O)Nc1c(N)nc(N)nc1O,CC(=O)Nc1c([O-])nc(N)[nH+]c1N	CC(=O)Nc1c(N)nc(N)nc1[O-]	mol6982	CC(=O)Nc1c(N)nc(N)nc1O
8.34	IUPAC digitized pKa	1	0	CC(=O)NC1=[NH+]CCCN1	CC(=O)NC1=NCCCN1	mol6984	CC(=O)NC1=NCCCN1
4.85	IUPAC digitized pKa	1	0	C=C=Cc1c(C)nc([NH2+]C)nc1C,C=C=Cc1c(C)nc(NC)[nH+]c1C	C=C=Cc1c(C)nc(NC)nc1C	mol6985	C=C=Cc1c(C)nc(NC)nc1C
3.52	IUPAC digitized pKa	1	0	C=CC[NH2+]c1ncccn1,C=CCNc1nccc[nH+]1	C=CCNc1ncccn1	mol6986	C=CCNc1ncccn1
4.97	IUPAC digitized pKa	1	0	C=CC[NH2+]c1nc(C)cc(C)n1,C=CCNc1nc(C)cc(C)[nH+]1	C=CCNc1nc(C)cc(C)n1	mol6987	C=CCNc1nc(C)cc(C)n1
5.1	IUPAC digitized pKa	1	0	C=CCc1c(C)nc(N)[nH+]c1C,C=CCc1c(C)nc([NH3+])nc1C	C=CCc1c(C)nc(N)nc1C	mol1605	C=CCc1c(C)nc(N)nc1C
10.48	IUPAC digitized pKa	1	0	C=CCn1ccc[nH+]c1=N,C=CCn1cccnc1=[NH2+]	C=CCn1cccnc1=N	mol6990	C=CCn1cccnc1=N
11.11	IUPAC digitized pKa	1	0	C=CCn1c(C)cc(C)[nH+]c1=N,C=CCn1c(C)cc(C)nc1=[NH2+]	C=CCn1c(C)cc(C)nc1=N	mol6991	C=CCn1c(C)cc(C)nc1=N
11.94	IUPAC digitized pKa	1	0	C=CCc1c(C)nc(=[NH2+])n(C)c1C,C=CCc1c(C)[nH+]c(=N)n(C)c1C	C=CCc1c(C)nc(=N)n(C)c1C	mol6992	C=CCc1c(C)nc(=N)n(C)c1C
12.25	IUPAC digitized pKa	1	0	C=CCn1cccnc1=[NH+]CCC,C=CCn1ccc[nH+]c1=NCCC	C=CCn1cccnc1=NCCC	mol6993	C=CCn1cccnc1=NCCC
5.31	IUPAC digitized pKa	1	0	C=CCc1c(C)nc([NH2+]C)nc1C,C=CCc1c(C)nc(NC)[nH+]c1C	C=CCc1c(C)nc(NC)nc1C	mol2522	C=CCc1c(C)nc(NC)nc1C
3.91	IUPAC digitized pKa	1	0	C=CCc1c(C)nc(O)[nH+]c1C	C=CCc1c(C)nc(O)nc1C	mol2191	C=CCc1c(C)nc(O)nc1C
10.74	IUPAC digitized pKa	0	-1	C=CCc1c(C)nc(O)nc1C	C=CCc1c(C)nc([O-])nc1C	mol2191	C=CCc1c(C)nc(O)nc1C
11.42	IUPAC digitized pKa	1	0	C=CC[NH+]=c1ncccn1CCC,C=CCN=c1[nH+]cccn1CCC	C=CCN=c1ncccn1CCC	mol6994	C=CCN=c1ncccn1CCC
4.21	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccc([NH3+])cc2)cn1,Nc1ccc(-c2cnc(N)[nH+]c2)cc1,Nc1ccc(-c2cnc([NH3+])nc2)cc1	Nc1ccc(-c2cnc(N)nc2)cc1	mol6995	Nc1ccc(-c2cnc(N)nc2)cc1
2.63	IUPAC digitized pKa	2	1	Nc1ncc(-c2ccc([NH3+])cc2)c[nH+]1,Nc1ccc(-c2c[nH+]c(N)[nH+]c2)cc1,[NH3+]c1ccc(-c2cnc([NH3+])nc2)cc1,Nc1ccc(-c2cnc([NH3+])[nH+]c2)cc1	Nc1ncc(-c2ccc([NH3+])cc2)cn1,Nc1ccc(-c2cnc(N)[nH+]c2)cc1,Nc1ccc(-c2cnc([NH3+])nc2)cc1	mol6995	Nc1ccc(-c2cnc(N)nc2)cc1
5.12	IUPAC digitized pKa	1	0	Cc1nc(N)nc(C)c1-c1ccc([NH3+])cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N)cc1	Cc1nc(N)nc(C)c1-c1ccc(N)cc1	mol6996	Cc1nc(N)nc(C)c1-c1ccc(N)cc1
3.71	IUPAC digitized pKa	2	1	Cc1nc(N)[nH+]c(C)c1-c1ccc([NH3+])cc1,Cc1nc([NH3+])nc(C)c1-c1ccc([NH3+])cc1,Cc1[nH+]c(N)[nH+]c(C)c1-c1ccc(N)cc1,Cc1nc([NH3+])[nH+]c(C)c1-c1ccc(N)cc1	Cc1nc(N)nc(C)c1-c1ccc([NH3+])cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N)cc1	mol6996	Cc1nc(N)nc(C)c1-c1ccc(N)cc1
3.74	IUPAC digitized pKa	1	0	Nc1[nH+]cnc([O-])c1[NH2+]Cc1ccccc1,Nc1nc[nH+]c(O)c1NCc1ccccc1,Nc1[nH+]cnc(O)c1NCc1ccccc1,Nc1ncnc(O)c1[NH2+]Cc1ccccc1,[NH3+]c1ncnc([O-])c1[NH2+]Cc1ccccc1,[NH3+]c1[nH+]cnc([O-])c1NCc1ccccc1,[NH3+]c1ncnc(O)c1NCc1ccccc1	Nc1[nH+]cnc([O-])c1NCc1ccccc1,Nc1ncnc(O)c1NCc1ccccc1,Nc1ncnc([O-])c1[NH2+]Cc1ccccc1,[NH3+]c1ncnc([O-])c1NCc1ccccc1	mol6997	Nc1ncnc(O)c1NCc1ccccc1
9.99	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc([O-])c1NCc1ccccc1,Nc1ncnc(O)c1NCc1ccccc1,Nc1ncnc([O-])c1[NH2+]Cc1ccccc1,[NH3+]c1ncnc([O-])c1NCc1ccccc1	Nc1ncnc([O-])c1NCc1ccccc1	mol6997	Nc1ncnc(O)c1NCc1ccccc1
7.18	IUPAC digitized pKa	1	0	CN(C)c1cc([NH+](C)C)nc(N)n1,CN(C)c1cc(N(C)C)nc([NH3+])n1,CN(C)c1cc(N(C)C)[nH+]c(N)n1	CN(C)c1cc(N(C)C)nc(N)n1	mol6999	CN(C)c1cc(N(C)C)nc(N)n1
3.97	IUPAC digitized pKa	1	0	[NH3+]c1ncncc1Br,Nc1[nH+]cncc1Br,Nc1nc[nH+]cc1Br	Nc1ncncc1Br	mol7000	Nc1ncncc1Br
3.15	IUPAC digitized pKa	1	0	[NH3+]c1ncncc1Br,Nc1[nH+]cncc1Br,Nc1nc[nH+]cc1Br	Nc1ncncc1Br	mol7000	Nc1ncncc1Br
3.67	OCHEM	1	0	[NH3+]c1ncncc1Br,Nc1[nH+]cncc1Br,Nc1nc[nH+]cc1Br	Nc1ncncc1Br	mol7000	Nc1ncncc1Br
3.97000002861023	QSARToolbox	1	0	[NH3+]c1ncncc1Br,Nc1[nH+]cncc1Br,Nc1nc[nH+]cc1Br	Nc1ncncc1Br	mol7000	Nc1ncncc1Br
2.88	IUPAC digitized pKa	1	0	CC(C)(C)c1nc([NH3+])ncc1Br,CC(C)(C)c1nc(N)[nH+]cc1Br,CC(C)(C)c1[nH+]c(N)ncc1Br	CC(C)(C)c1nc(N)ncc1Br	mol1606	CC(C)(C)c1nc(N)ncc1Br
2.88000011444092	QSARToolbox	1	0	CC(C)(C)c1nc([NH3+])ncc1Br,CC(C)(C)c1nc(N)[nH+]cc1Br,CC(C)(C)c1[nH+]c(N)ncc1Br	CC(C)(C)c1nc(N)ncc1Br	mol1606	CC(C)(C)c1nc(N)ncc1Br
3.3	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
3.0	OCHEM	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
3.29999995231628	QSARToolbox	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
3.35	AttenGpKa training set	1	0	Cc1nc(N)[nH+]c(C)c1Br,Cc1nc([NH3+])nc(C)c1Br	Cc1nc(N)nc(C)c1Br	mol1607	Cc1nc(N)nc(C)c1Br
5.96	IUPAC digitized pKa	1	0	CN(C)c1nc(N)[nH+]cc1Br,CN(C)c1nc([NH3+])ncc1Br,C[NH+](C)c1nc(N)ncc1Br,CN(C)c1[nH+]c(N)ncc1Br	CN(C)c1nc(N)ncc1Br	mol7001	CN(C)c1nc(N)ncc1Br
5.98	AttenGpKa training set	1	0	CN(C)c1nc(N)[nH+]cc1Br,CN(C)c1nc([NH3+])ncc1Br,C[NH+](C)c1nc(N)ncc1Br,CN(C)c1[nH+]c(N)ncc1Br	CN(C)c1nc(N)ncc1Br	mol7001	CN(C)c1nc(N)ncc1Br
6.15	IUPAC digitized pKa	1	0	CN(C)c1ncc(Br)c(N)[nH+]1,C[NH+](C)c1ncc(Br)c(N)n1,CN(C)c1nc(N)c(Br)c[nH+]1,CN(C)c1ncc(Br)c([NH3+])n1	CN(C)c1ncc(Br)c(N)n1	mol7002	CN(C)c1ncc(Br)c(N)n1
6.17	AttenGpKa training set	1	0	CN(C)c1ncc(Br)c(N)[nH+]1,C[NH+](C)c1ncc(Br)c(N)n1,CN(C)c1nc(N)c(Br)c[nH+]1,CN(C)c1ncc(Br)c([NH3+])n1	CN(C)c1ncc(Br)c(N)n1	mol7002	CN(C)c1ncc(Br)c(N)n1
2.56	IUPAC digitized pKa	1	0	Nc1ncc(Br)c(O)[nH+]1,[NH3+]c1ncc(Br)c(O)n1,Nc1nc(O)c(Br)c[nH+]1,[NH3+]c1nc([O-])c(Br)c[nH+]1	Nc1ncc(Br)c(O)n1,Nc1nc([O-])c(Br)c[nH+]1,[NH3+]c1ncc(Br)c([O-])n1	mol7003	Nc1ncc(Br)c(O)n1
8.05	IUPAC digitized pKa	0	-1	Nc1ncc(Br)c(O)n1,Nc1nc([O-])c(Br)c[nH+]1,[NH3+]c1ncc(Br)c([O-])n1	Nc1ncc(Br)c([O-])n1	mol7003	Nc1ncc(Br)c(O)n1
3.04	IUPAC digitized pKa	1	0	[NH3+]c1nc(O)ncc1Br,Nc1[nH+]c(O)ncc1Br,Nc1nc(O)[nH+]cc1Br	[NH3+]c1nc([O-])ncc1Br,Nc1nc(O)ncc1Br	mol7004	Nc1nc(O)ncc1Br
10.33	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])ncc1Br,Nc1nc(O)ncc1Br	Nc1nc([O-])ncc1Br	mol7004	Nc1nc(O)ncc1Br
2.61	IUPAC digitized pKa	1	0	Cc1[nH+]c(N)ncc1Br,Cc1nc([NH3+])ncc1Br,Cc1nc(N)[nH+]cc1Br	Cc1nc(N)ncc1Br	mol2192	Cc1nc(N)ncc1Br
2.60999989509583	QSARToolbox	1	0	Cc1[nH+]c(N)ncc1Br,Cc1nc([NH3+])ncc1Br,Cc1nc(N)[nH+]cc1Br	Cc1nc(N)ncc1Br	mol2192	Cc1nc(N)ncc1Br
4.08	IUPAC digitized pKa	1	0	Cc1ncc(Br)c([NH3+])n1,Cc1nc(N)c(Br)c[nH+]1,Cc1ncc(Br)c(N)[nH+]1	Cc1ncc(Br)c(N)n1	mol7005	Cc1ncc(Br)c(N)n1
3.64	IUPAC digitized pKa	1	0	Cc1[nH+]cnc(N)c1Br,Cc1ncnc([NH3+])c1Br,Cc1nc[nH+]c(N)c1Br	Cc1ncnc(N)c1Br	mol7006	Cc1ncnc(N)c1Br
6.21	IUPAC digitized pKa	1	0	CNc1nc(N)[nH+]cc1Br,CNc1[nH+]c(N)ncc1Br,C[NH2+]c1nc(N)ncc1Br,CNc1nc([NH3+])ncc1Br	CNc1nc(N)ncc1Br	mol7007	CNc1nc(N)ncc1Br
6.23	AttenGpKa training set	1	0	CNc1nc(N)[nH+]cc1Br,CNc1[nH+]c(N)ncc1Br,C[NH2+]c1nc(N)ncc1Br,CNc1nc([NH3+])ncc1Br	CNc1nc(N)ncc1Br	mol7007	CNc1nc(N)ncc1Br
5.72	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(Br)c(N)n1,CNc1ncc(Br)c(N)[nH+]1,CNc1nc(N)c(Br)c[nH+]1,CNc1ncc(Br)c([NH3+])n1	CNc1ncc(Br)c(N)n1	mol7008	CNc1ncc(Br)c(N)n1
5.74	AttenGpKa training set	1	0	C[NH2+]c1ncc(Br)c(N)n1,CNc1ncc(Br)c(N)[nH+]1,CNc1nc(N)c(Br)c[nH+]1,CNc1ncc(Br)c([NH3+])n1	CNc1ncc(Br)c(N)n1	mol7008	CNc1ncc(Br)c(N)n1
3.06	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccc(Br)cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc(Br)cc2)cn1	Nc1ncc(-c2ccc(Br)cc2)cn1	mol1608	Nc1ncc(-c2ccc(Br)cc2)cn1
3.59999990463257	QSARToolbox	1	0	Nc1ncc(-c2ccc(Br)cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc(Br)cc2)cn1	Nc1ncc(-c2ccc(Br)cc2)cn1	mol1608	Nc1ncc(-c2ccc(Br)cc2)cn1
4.58	IUPAC digitized pKa	1	0	CC(C)(C)c1ccnc(N)[nH+]1,CC(C)(C)c1ccnc([NH3+])n1,CC(C)(C)c1cc[nH+]c(N)n1	CC(C)(C)c1ccnc(N)n1	mol1609	CC(C)(C)c1ccnc(N)n1
4.57999992370606	QSARToolbox	1	0	CC(C)(C)c1ccnc(N)[nH+]1,CC(C)(C)c1ccnc([NH3+])n1,CC(C)(C)c1cc[nH+]c(N)n1	CC(C)(C)c1ccnc(N)n1	mol1609	CC(C)(C)c1ccnc(N)n1
4.13	IUPAC digitized pKa	1	0	NC(=O)c1cnc[nH+]c1N,NC(=O)c1c[nH+]cnc1N,NC(=O)c1cncnc1[NH3+]	NC(=O)c1cncnc1N	mol7009	NC(=O)c1cncnc1N
4.13000011444092	QSARToolbox	1	0	NC(=O)c1cnc[nH+]c1N,NC(=O)c1c[nH+]cnc1N,NC(=O)c1cncnc1[NH3+]	NC(=O)c1cncnc1N	mol7009	NC(=O)c1cncnc1N
3.31	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(C)c1C(N)=O,Cc1nc([NH3+])nc(C)c1C(N)=O	Cc1nc(N)nc(C)c1C(N)=O	mol2523	Cc1nc(N)nc(C)c1C(N)=O
3.11	OCHEM	1	0	Cc1nc(N)[nH+]c(C)c1C(N)=O,Cc1nc([NH3+])nc(C)c1C(N)=O	Cc1nc(N)nc(C)c1C(N)=O	mol2523	Cc1nc(N)nc(C)c1C(N)=O
3.30999994277954	QSARToolbox	1	0	Cc1nc(N)[nH+]c(C)c1C(N)=O,Cc1nc([NH3+])nc(C)c1C(N)=O	Cc1nc(N)nc(C)c1C(N)=O	mol2523	Cc1nc(N)nc(C)c1C(N)=O
2.6	IUPAC digitized pKa	1	0	Cc1[nH+]c(N)ncc1C(N)=O,Cc1nc([NH3+])ncc1C(N)=O,Cc1nc(N)[nH+]cc1C(N)=O	Cc1nc(N)ncc1C(N)=O	mol7010	Cc1nc(N)ncc1C(N)=O
2.59999990463257	QSARToolbox	1	0	Cc1[nH+]c(N)ncc1C(N)=O,Cc1nc([NH3+])ncc1C(N)=O,Cc1nc(N)[nH+]cc1C(N)=O	Cc1nc(N)ncc1C(N)=O	mol7010	Cc1nc(N)ncc1C(N)=O
4.97	IUPAC digitized pKa	1	0	Cc1ncc(C(N)=O)c(N)[nH+]1,Cc1nc(N)c(C(N)=O)c[nH+]1,Cc1ncc(C(N)=O)c([NH3+])n1	Cc1ncc(C(N)=O)c(N)n1	mol7011	Cc1ncc(C(N)=O)c(N)n1
4.96999979019165	QSARToolbox	1	0	Cc1ncc(C(N)=O)c(N)[nH+]1,Cc1nc(N)c(C(N)=O)c[nH+]1,Cc1ncc(C(N)=O)c([NH3+])n1	Cc1ncc(C(N)=O)c(N)n1	mol7011	Cc1ncc(C(N)=O)c(N)n1
2.14	IUPAC digitized pKa	1	0	Cc1nc(N)c(C(=O)O)c[nH+]1,Cc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Cc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c([NH3+])n1,Cc1ncc(C(=O)O)c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])[nH+]1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c(N)n1,Cc1ncc(C(=O)[O-])c([NH3+])n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
6.28	IUPAC digitized pKa	0	-1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c(N)n1,Cc1ncc(C(=O)[O-])c([NH3+])n1	Cc1ncc(C(=O)[O-])c(N)n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
2.14000010490417	QSARToolbox	1	0	Cc1nc(N)c(C(=O)O)c[nH+]1,Cc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Cc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c([NH3+])n1,Cc1ncc(C(=O)O)c(N)[nH+]1,Cc1ncc(C(=O)[O-])c([NH3+])[nH+]1	Cc1nc(N)c(C(=O)[O-])c[nH+]1,Cc1ncc(C(=O)[O-])c(N)[nH+]1,Cc1ncc(C(=O)O)c(N)n1,Cc1ncc(C(=O)[O-])c([NH3+])n1	mol7012	Cc1ncc(C(=O)O)c(N)n1
11.88	IUPAC digitized pKa	1	0	Cn1c(Cl)cc(=[NH2+])nc1N,Cn1c(Cl)cc(=N)[nH+]c1N,Cn1c(Cl)cc(=N)nc1[NH3+]	Cn1c(Cl)cc(=N)nc1N	mol7014	Cn1c(Cl)cc(=N)nc1N
3.95	IUPAC digitized pKa	1	0	C[NH+](C)c1cc(Cl)nc(N)n1,CN(C)c1cc(Cl)nc(N)[nH+]1,CN(C)c1cc(Cl)nc([NH3+])n1,CN(C)c1cc(Cl)[nH+]c(N)n1	CN(C)c1cc(Cl)nc(N)n1	mol7015	CN(C)c1cc(Cl)nc(N)n1
3.75	IUPAC digitized pKa	1	0	C[NH+](C)c1nc(N)cc(Cl)n1,CN(C)c1nc(N)cc(Cl)[nH+]1,CN(C)c1nc([NH3+])cc(Cl)n1,CN(C)c1nc(Cl)cc(N)[nH+]1	CN(C)c1nc(N)cc(Cl)n1	mol7016	CN(C)c1nc(N)cc(Cl)n1
2.53	IUPAC digitized pKa	1	0	[NH3+]c1ncc(Cl)c(O)n1,Nc1nc(O)c(Cl)c[nH+]1,Nc1ncc(Cl)c(O)[nH+]1,[NH3+]c1nc([O-])c(Cl)c[nH+]1	[NH3+]c1ncc(Cl)c([O-])n1,Nc1ncc(Cl)c(O)n1,Nc1nc([O-])c(Cl)c[nH+]1	mol7017	Nc1ncc(Cl)c(O)n1
7.97	IUPAC digitized pKa	0	-1	[NH3+]c1ncc(Cl)c([O-])n1,Nc1ncc(Cl)c(O)n1,Nc1nc([O-])c(Cl)c[nH+]1	Nc1ncc(Cl)c([O-])n1	mol7017	Nc1ncc(Cl)c(O)n1
0.5	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])cc(Cl)[nH+]1,[NH3+]c1nc(O)cc(Cl)n1,Nc1nc(Cl)cc(O)[nH+]1,Nc1nc(O)cc(Cl)[nH+]1	[NH3+]c1nc([O-])cc(Cl)n1,Nc1nc([O-])cc(Cl)[nH+]1,Nc1nc(O)cc(Cl)n1	mol7018	Nc1nc(O)cc(Cl)n1
8.06	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])cc(Cl)n1,Nc1nc([O-])cc(Cl)[nH+]1,Nc1nc(O)cc(Cl)n1	Nc1nc([O-])cc(Cl)n1	mol7018	Nc1nc(O)cc(Cl)n1
2.94	IUPAC digitized pKa	1	0	Nc1[nH+]c(O)ncc1Cl,Nc1nc(O)[nH+]cc1Cl,[NH3+]c1nc(O)ncc1Cl	[NH3+]c1nc([O-])ncc1Cl,Nc1nc(O)ncc1Cl	mol7019	Nc1nc(O)ncc1Cl
10.36	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])ncc1Cl,Nc1nc(O)ncc1Cl	Nc1nc([O-])ncc1Cl	mol7019	Nc1nc(O)ncc1Cl
3.26	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)nc(O)n1,Nc1cc(Cl)[nH+]c(O)n1,Nc1cc(Cl)nc(O)[nH+]1	Nc1cc(Cl)nc(O)n1,[NH3+]c1cc(Cl)nc([O-])n1	mol7020	Nc1cc(Cl)nc(O)n1
8.59	IUPAC digitized pKa	0	-1	Nc1cc(Cl)nc(O)n1,[NH3+]c1cc(Cl)nc([O-])n1	Nc1cc(Cl)nc([O-])n1	mol7020	Nc1cc(Cl)nc(O)n1
3.88	IUPAC digitized pKa	1	0	CNc1cc(Cl)nc([NH3+])n1,C[NH2+]c1cc(Cl)nc(N)n1,CNc1cc(Cl)[nH+]c(N)n1,CNc1cc(Cl)nc(N)[nH+]1	CNc1cc(Cl)nc(N)n1	mol7021	CNc1cc(Cl)nc(N)n1
3.4	IUPAC digitized pKa	1	0	CNc1nc(Cl)[nH+]c(C)c1N,CNc1[nH+]c(Cl)nc(C)c1N,C[NH2+]c1nc(Cl)nc(C)c1N,CNc1nc(Cl)nc(C)c1[NH3+]	CNc1nc(Cl)nc(C)c1N	mol7022	CNc1nc(Cl)nc(C)c1N
2.49	IUPAC digitized pKa	1	0	N#Cc1cncnc1[NH3+],N#Cc1cnc[nH+]c1N,N#Cc1c[nH+]cnc1N	N#Cc1cncnc1N	mol7025	N#Cc1cncnc1N
2.49000000953674	QSARToolbox	1	0	N#Cc1cncnc1[NH3+],N#Cc1cnc[nH+]c1N,N#Cc1c[nH+]cnc1N	N#Cc1cncnc1N	mol7025	N#Cc1cncnc1N
2.8	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=O)c(NCC#N)c1N,Cn1cnc(=O)c([NH2+]CC#N)c1N,Cn1cnc(=O)c(NCC#N)c1[NH3+]	Cn1cnc(=O)c(NCC#N)c1N	mol7029	Cn1cnc(=O)c(NCC#N)c1N
2.83	AttenGpKa training set	1	0	Cn1c[nH+]c(=O)c(NCC#N)c1N,Cn1cnc(=O)c([NH2+]CC#N)c1N,Cn1cnc(=O)c(NCC#N)c1[NH3+]	Cn1cnc(=O)c(NCC#N)c1N	mol7029	Cn1cnc(=O)c(NCC#N)c1N
5.05	IUPAC digitized pKa	1	0	CCN(CC)c1c([NH3+])ncnc1O,CC[NH+](CC)c1c([NH3+])ncnc1[O-],CC[NH+](CC)c1c(N)ncnc1O,CCN(CC)c1c(O)nc[nH+]c1N,CCN(CC)c1c([O-])nc[nH+]c1[NH3+],CCN(CC)c1c(N)nc[nH+]c1O,CC[NH+](CC)c1c([O-])nc[nH+]c1N	CCN(CC)c1c([O-])nc[nH+]c1N,CCN(CC)c1c([NH3+])ncnc1[O-],CCN(CC)c1c(N)ncnc1O,CC[NH+](CC)c1c(N)ncnc1[O-]	mol7030	CCN(CC)c1c(N)ncnc1O
10.38	IUPAC digitized pKa	0	-1	CCN(CC)c1c([O-])nc[nH+]c1N,CCN(CC)c1c([NH3+])ncnc1[O-],CCN(CC)c1c(N)ncnc1O,CC[NH+](CC)c1c(N)ncnc1[O-]	CCN(CC)c1c(N)ncnc1[O-]	mol7030	CCN(CC)c1c(N)ncnc1O
-0.17	IUPAC digitized pKa	1	0	CNc1nc([NH3+])n(C)c(=O)c1[N+](=O)[O-],C[NH2+]c1nc(N)n(C)c(=O)c1[N+](=O)[O-],CNc1[nH+]c(N)n(C)c(=O)c1[N+](=O)[O-]	CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]	mol7032	CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-]
2.89	IUPAC digitized pKa	1	0	Cn1c(N)[nH+]ccc1=S,Cn1c([NH3+])nccc1=S	Cn1c(N)nccc1=S	mol7033	Cn1c(N)nccc1=S
1.27	IUPAC digitized pKa	1	0	Nc1nc(O)cc(O)[nH+]1,[NH3+]c1nc(O)cc(O)n1,[NH3+]c1nc([O-])cc(O)[nH+]1	Nc1nc([O-])cc(O)[nH+]1,Nc1nc(O)cc(O)n1,[NH3+]c1nc([O-])cc(O)n1	mol7034	Nc1nc(O)cc(O)n1
7.0	IUPAC digitized pKa	0	-1	Nc1nc([O-])cc(O)[nH+]1,Nc1nc(O)cc(O)n1,[NH3+]c1nc([O-])cc(O)n1	[NH3+]c1nc([O-])cc([O-])n1,Nc1nc([O-])cc(O)n1	mol7034	Nc1nc(O)cc(O)n1
0.0	IUPAC digitized pKa	1	0	Nc1cc(O)[nH+]c(O)n1,Nc1cc(O)nc(O)[nH+]1,[NH3+]c1cc([O-])nc(O)[nH+]1,[NH3+]c1cc(O)nc(O)n1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	mol7035	Nc1cc(O)nc(O)n1
8.69	IUPAC digitized pKa	0	-1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	mol7035	Nc1cc(O)nc(O)n1
15.32	IUPAC digitized pKa	-1	-2	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	Nc1cc([O-])nc([O-])n1	mol7035	Nc1cc(O)nc(O)n1
8.61999988555908	QSARToolbox	0	-1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	mol7035	Nc1cc(O)nc(O)n1
8.6899995803833	QSARToolbox	0	-1	Nc1cc(O)nc(O)n1,[NH3+]c1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc(O)n1,Nc1cc([O-])nc(O)[nH+]1	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	mol7035	Nc1cc(O)nc(O)n1
15.3199996948242	QSARToolbox	-1	-2	Nc1cc(O)nc([O-])n1,[NH3+]c1cc([O-])nc([O-])n1,Nc1cc([O-])nc(O)n1	Nc1cc([O-])nc([O-])n1	mol7035	Nc1cc(O)nc(O)n1
3.2	IUPAC digitized pKa	1	0	Nc1c[nH+]c(O)nc1O,[NH3+]c1cnc(O)nc1O,Nc1cnc(O)[nH+]c1O,[NH3+]c1c[nH+]c(O)nc1[O-]	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	mol7036	Nc1cnc(O)nc1O
9.52	IUPAC digitized pKa	0	-1	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	Nc1cnc([O-])nc1O,Nc1cnc(O)nc1[O-],[NH3+]c1cnc([O-])nc1[O-]	mol7036	Nc1cnc(O)nc1O
9.34000015258789	QSARToolbox	0	-1	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	Nc1cnc([O-])nc1O,Nc1cnc(O)nc1[O-],[NH3+]c1cnc([O-])nc1[O-]	mol7036	Nc1cnc(O)nc1O
3.20000004768372	QSARToolbox	1	0	Nc1c[nH+]c(O)nc1O,[NH3+]c1cnc(O)nc1O,Nc1cnc(O)[nH+]c1O,[NH3+]c1c[nH+]c(O)nc1[O-]	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	mol7036	Nc1cnc(O)nc1O
9.52000045776367	QSARToolbox	0	-1	[NH3+]c1cnc(O)nc1[O-],Nc1cnc(O)nc1O,[NH3+]c1cnc([O-])nc1O,Nc1c[nH+]c(O)nc1[O-]	Nc1cnc([O-])nc1O,Nc1cnc(O)nc1[O-],[NH3+]c1cnc([O-])nc1[O-]	mol7036	Nc1cnc(O)nc1O
4.13	IUPAC digitized pKa	1	0	[NH3+]c1c([O-])nc(O)nc1[NH2+]CCO,Nc1c(O)nc(O)[nH+]c1NCCO,Nc1c(O)nc(O)nc1[NH2+]CCO,[NH3+]c1c(O)nc(O)nc1NCCO,[NH3+]c1c([O-])nc(O)[nH+]c1NCCO,Nc1c([O-])nc(O)[nH+]c1[NH2+]CCO,Nc1c(NCCO)nc(O)[nH+]c1O,[NH3+]c1c(O)nc([O-])nc1[NH2+]CCO	[NH3+]c1c([O-])nc([O-])nc1[NH2+]CCO,[NH3+]c1c([O-])nc(O)nc1NCCO,Nc1c([O-])nc(O)nc1[NH2+]CCO,[NH3+]c1c(O)nc([O-])nc1NCCO,Nc1c([O-])nc(O)[nH+]c1NCCO,Nc1c(O)nc([O-])nc1[NH2+]CCO,Nc1c(O)nc(O)nc1NCCO	mol7037	Nc1c(O)nc(O)nc1NCCO
0.02	IUPAC digitized pKa	1	0	Cc1c(O)nc(O)[nH+]c1N,Cc1c([NH3+])nc(O)nc1O,Cc1c([O-])nc(O)[nH+]c1[NH3+],Cc1c(N)nc(O)[nH+]c1O	Cc1c([O-])nc(O)[nH+]c1N,Cc1c(N)nc(O)nc1O,Cc1c([NH3+])nc(O)nc1[O-],Cc1c([NH3+])nc([O-])nc1O	mol7038	Cc1c(N)nc(O)nc1O
9.22	IUPAC digitized pKa	0	-1	Cc1c([O-])nc(O)[nH+]c1N,Cc1c(N)nc(O)nc1O,Cc1c([NH3+])nc(O)nc1[O-],Cc1c([NH3+])nc([O-])nc1O	Cc1c(N)nc(O)nc1[O-],Cc1c(N)nc([O-])nc1O,Cc1c([NH3+])nc([O-])nc1[O-]	mol7038	Cc1c(N)nc(O)nc1O
3.22	IUPAC digitized pKa	1	0	COc1cc([NH3+])nc(OC)n1,COc1cc(N)[nH+]c(OC)n1,COc1cc(N)nc(OC)[nH+]1	COc1cc(N)nc(OC)n1	mol7039	COc1cc(N)nc(OC)n1
6.97	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.9	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
-0.14	IUPAC digitized pKa	2	1	Cc1cc([NH3+])nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)[nH+]1,Cc1cc([NH3+])[nH+]c(C)n1	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.4	IUPAC digitized pKa	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.85	Datawarrior	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.8499999	OCHEM	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.935	OCHEM	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
6.96999979019165	QSARToolbox	1	0	Cc1cc(N)nc(C)[nH+]1,Cc1cc(N)[nH+]c(C)n1,Cc1cc([NH3+])nc(C)n1	Cc1cc(N)nc(C)n1	mol7040	Cc1cc(N)nc(C)n1
7.62	IUPAC digitized pKa	1	0	C[NH+](C)c1nccc(N)n1,CN(C)c1nccc(N)[nH+]1,CN(C)c1nccc([NH3+])n1,CN(C)c1nc(N)cc[nH+]1	CN(C)c1nccc(N)n1	mol7041	CN(C)c1nccc(N)n1
7.64	AttenGpKa training set	1	0	C[NH+](C)c1nccc(N)n1,CN(C)c1nccc(N)[nH+]1,CN(C)c1nccc([NH3+])n1,CN(C)c1nc(N)cc[nH+]1	CN(C)c1nccc(N)n1	mol7041	CN(C)c1nccc(N)n1
7.36	IUPAC digitized pKa	1	0	CN(C)c1ncc(N)c([NH2+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CN(C)c1ncc([NH3+])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CN(C)c1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)c[nH+]1,C[NH+](C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH+]1	CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1	mol7042	CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1
4.18	IUPAC digitized pKa	1	0	C[NH+](C)c1c([O-])nc[nH+]c1N,CN(C)c1c(O)nc[nH+]c1N,C[NH+](C)c1c(N)ncnc1O,C[NH+](C)c1c([NH3+])ncnc1[O-],CN(C)c1c(N)nc[nH+]c1O,CN(C)c1c([NH3+])ncnc1O,CN(C)c1c([O-])nc[nH+]c1[NH3+]	CN(C)c1c([O-])nc[nH+]c1N,CN(C)c1c(N)ncnc1O,CN(C)c1c([NH3+])ncnc1[O-],C[NH+](C)c1c(N)ncnc1[O-]	mol7043	CN(C)c1c(N)ncnc1O
10.4	IUPAC digitized pKa	0	-1	CN(C)c1c([O-])nc[nH+]c1N,CN(C)c1c(N)ncnc1O,CN(C)c1c([NH3+])ncnc1[O-],C[NH+](C)c1c(N)ncnc1[O-]	CN(C)c1c(N)ncnc1[O-]	mol7043	CN(C)c1c(N)ncnc1O
-0.62	IUPAC digitized pKa	1	0	CN(C)c1nc([NH3+])nc(O)c1[N+](=O)[O-],CN(C)c1nc(N)[nH+]c(O)c1[N+](=O)[O-],C[NH+](C)c1nc([NH3+])nc([O-])c1[N+](=O)[O-],CN(C)c1[nH+]c([NH3+])nc([O-])c1[N+](=O)[O-],CN(C)c1[nH+]c(N)nc(O)c1[N+](=O)[O-],C[NH+](C)c1nc(N)nc(O)c1[N+](=O)[O-],C[NH+](C)c1[nH+]c(N)nc([O-])c1[N+](=O)[O-]	CN(C)c1nc([NH3+])nc([O-])c1[N+](=O)[O-],CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],C[NH+](C)c1nc(N)nc([O-])c1[N+](=O)[O-],CN(C)c1[nH+]c(N)nc([O-])c1[N+](=O)[O-]	mol7044	CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]
8.53	IUPAC digitized pKa	0	-1	CN(C)c1nc([NH3+])nc([O-])c1[N+](=O)[O-],CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],C[NH+](C)c1nc(N)nc([O-])c1[N+](=O)[O-],CN(C)c1[nH+]c(N)nc([O-])c1[N+](=O)[O-]	CN(C)c1nc(N)nc([O-])c1[N+](=O)[O-]	mol7044	CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]
8.28	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N(C)C)ncc1N,CNc1[nH+]c(N(C)C)ncc1N,CNc1nc([NH+](C)C)ncc1N,CNc1nc(N(C)C)ncc1[NH3+],CNc1nc(N(C)C)[nH+]cc1N	CNc1nc(N(C)C)ncc1N	mol7045	CNc1nc(N(C)C)ncc1N
5.3	IUPAC digitized pKa	1	0	CNc1[nH+]cnc(N(C)C)c1N,CNc1ncnc(N(C)C)c1[NH3+],CNc1ncnc([NH+](C)C)c1N,CNc1nc[nH+]c(N(C)C)c1N,C[NH2+]c1ncnc(N(C)C)c1N	CNc1ncnc(N(C)C)c1N	mol7046	CNc1ncnc(N(C)C)c1N
5.35	AttenGpKa training set	1	0	CNc1[nH+]cnc(N(C)C)c1N,CNc1ncnc(N(C)C)c1[NH3+],CNc1ncnc([NH+](C)C)c1N,CNc1nc[nH+]c(N(C)C)c1N,C[NH2+]c1ncnc(N(C)C)c1N	CNc1ncnc(N(C)C)c1N	mol7046	CNc1ncnc(N(C)C)c1N
3.44	IUPAC digitized pKa	1	0	CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-],C[NH+](C)c1nc(N)ncc1[N+](=O)[O-],CN(C)c1nc([NH3+])ncc1[N+](=O)[O-],CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]	CN(C)c1nc(N)ncc1[N+](=O)[O-]	mol7047	CN(C)c1nc(N)ncc1[N+](=O)[O-]
3.49	AttenGpKa training set	1	0	CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-],C[NH+](C)c1nc(N)ncc1[N+](=O)[O-],CN(C)c1nc([NH3+])ncc1[N+](=O)[O-],CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]	CN(C)c1nc(N)ncc1[N+](=O)[O-]	mol7047	CN(C)c1nc(N)ncc1[N+](=O)[O-]
4.67	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(-c2cnc(N)nc2)cc1,CN(C)c1ccc(-c2cnc(N)[nH+]c2)cc1,CN(C)c1ccc(-c2cnc([NH3+])nc2)cc1	CN(C)c1ccc(-c2cnc(N)nc2)cc1	mol7048	CN(C)c1ccc(-c2cnc(N)nc2)cc1
2.48	IUPAC digitized pKa	2	1	C[NH+](C)c1ccc(-c2cnc(N)[nH+]c2)cc1,CN(C)c1ccc(-c2cnc([NH3+])[nH+]c2)cc1,C[NH+](C)c1ccc(-c2cnc([NH3+])nc2)cc1,CN(C)c1ccc(-c2c[nH+]c(N)[nH+]c2)cc1	C[NH+](C)c1ccc(-c2cnc(N)nc2)cc1,CN(C)c1ccc(-c2cnc(N)[nH+]c2)cc1,CN(C)c1ccc(-c2cnc([NH3+])nc2)cc1	mol7048	CN(C)c1ccc(-c2cnc(N)nc2)cc1
5.31	IUPAC digitized pKa	1	0	Cc1nc(N)nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N(C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1	mol7049	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1
3.86	IUPAC digitized pKa	2	1	Cc1[nH+]c(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1,Cc1nc([NH3+])[nH+]c(C)c1-c1ccc(N(C)C)cc1,Cc1nc([NH3+])nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([NH+](C)C)cc1	Cc1nc(N)nc(C)c1-c1ccc([NH+](C)C)cc1,Cc1nc([NH3+])nc(C)c1-c1ccc(N(C)C)cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc(N(C)C)cc1	mol7049	Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1
4.47	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.17	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.46999979019165	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1cccc([N+](=O)[O-])c1,Cc1nc(N)[nH+]c(C)c1-c1cccc([N+](=O)[O-])c1	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1	mol7050	Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1
4.54	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.24	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1nc(N)[nH+]c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1	mol7051	Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1
4.91	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(C)c1-c1ccccc1,Cc1nc(N)[nH+]c(C)c1-c1ccccc1	Cc1nc(N)nc(C)c1-c1ccccc1	mol7052	Cc1nc(N)nc(C)c1-c1ccccc1
4.61	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1-c1ccccc1,Cc1nc(N)[nH+]c(C)c1-c1ccccc1	Cc1nc(N)nc(C)c1-c1ccccc1	mol7052	Cc1nc(N)nc(C)c1-c1ccccc1
4.90999984741211	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1-c1ccccc1,Cc1nc(N)[nH+]c(C)c1-c1ccccc1	Cc1nc(N)nc(C)c1-c1ccccc1	mol7052	Cc1nc(N)nc(C)c1-c1ccccc1
5.42	IUPAC digitized pKa	1	0	CCCc1c(C)nc(N)[nH+]c1C,CCCc1c(C)nc([NH3+])nc1C	CCCc1c(C)nc(N)nc1C	mol1611	CCCc1c(C)nc(N)nc1C
5.12	OCHEM	1	0	CCCc1c(C)nc(N)[nH+]c1C,CCCc1c(C)nc([NH3+])nc1C	CCCc1c(C)nc(N)nc1C	mol1611	CCCc1c(C)nc(N)nc1C
5.42000007629395	QSARToolbox	1	0	CCCc1c(C)nc(N)[nH+]c1C,CCCc1c(C)nc([NH3+])nc1C	CCCc1c(C)nc(N)nc1C	mol1611	CCCc1c(C)nc(N)nc1C
3.99	IUPAC digitized pKa	1	0	CC#Cc1c(C)nc(N)[nH+]c1C,CC#Cc1c(C)nc([NH3+])nc1C	CC#Cc1c(C)nc(N)nc1C	mol7053	CC#Cc1c(C)nc(N)nc1C
4.49	IUPAC digitized pKa	1	0	C#CCc1c(C)nc([NH3+])nc1C,C#CCc1c(C)nc(N)[nH+]c1C	C#CCc1c(C)nc(N)nc1C	mol7054	C#CCc1c(C)nc(N)nc1C
7.56	IUPAC digitized pKa	1	0	Nc1nc(N2CCCC2)cc(N2CCCC2)[nH+]1,Nc1nc(N2CCCC2)cc([NH+]2CCCC2)n1,[NH3+]c1nc(N2CCCC2)cc(N2CCCC2)n1	Nc1nc(N2CCCC2)cc(N2CCCC2)n1	mol7055	Nc1nc(N2CCCC2)cc(N2CCCC2)n1
3.28	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc(O)[nH+]c1N,CCOC(=O)c1c[nH+]c(O)nc1N,CCOC(=O)c1cnc(O)nc1[NH3+]	CCOC(=O)c1cnc(O)nc1N,CCOC(=O)c1cnc([O-])nc1[NH3+]	mol7056	CCOC(=O)c1cnc(O)nc1N
9.85	IUPAC digitized pKa	0	-1	CCOC(=O)c1cnc(O)nc1N,CCOC(=O)c1cnc([O-])nc1[NH3+]	CCOC(=O)c1cnc([O-])nc1N	mol7056	CCOC(=O)c1cnc(O)nc1N
0.6	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc(S)[nH+]c1N,CCOC(=O)c1cnc(S)nc1[NH3+],CCOC(=O)c1c[nH+]c(S)nc1N	CCOC(=O)c1cnc(S)nc1N,CCOC(=O)c1cnc([S-])nc1[NH3+]	mol7057	CCOC(=O)c1cnc(S)nc1N
7.58	IUPAC digitized pKa	0	-1	CCOC(=O)c1cnc(S)nc1N,CCOC(=O)c1cnc([S-])nc1[NH3+]	CCOC(=O)c1cnc([S-])nc1N	mol7057	CCOC(=O)c1cnc(S)nc1N
4.53	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc(C)nc1[NH3+],CCOC(=O)c1cnc(C)[nH+]c1N,CCOC(=O)c1c[nH+]c(C)nc1N	CCOC(=O)c1cnc(C)nc1N	mol7058	CCOC(=O)c1cnc(C)nc1N
4.53000020980835	QSARToolbox	1	0	CCOC(=O)c1cnc(C)nc1[NH3+],CCOC(=O)c1cnc(C)[nH+]c1N,CCOC(=O)c1c[nH+]c(C)nc1N	CCOC(=O)c1cnc(C)nc1N	mol7058	CCOC(=O)c1cnc(C)nc1N
4.79	IUPAC digitized pKa	1	0	CCNc1c([O-])nc[nH+]c1[NH3+],CCNc1c([NH3+])ncnc1O,CC[NH2+]c1c([NH3+])ncnc1[O-],CC[NH2+]c1c(N)ncnc1O,CCNc1c(N)nc[nH+]c1O,CCNc1c(O)nc[nH+]c1N,CC[NH2+]c1c([O-])nc[nH+]c1N	CC[NH2+]c1c(N)ncnc1[O-],CCNc1c(N)ncnc1O,CCNc1c([NH3+])ncnc1[O-],CCNc1c([O-])nc[nH+]c1N	mol7059	CCNc1c(N)ncnc1O
9.84	IUPAC digitized pKa	0	-1	CC[NH2+]c1c(N)ncnc1[O-],CCNc1c(N)ncnc1O,CCNc1c([NH3+])ncnc1[O-],CCNc1c([O-])nc[nH+]c1N	CCNc1c(N)ncnc1[O-]	mol7059	CCNc1c(N)ncnc1O
3.52	IUPAC digitized pKa	1	0	CC[NH2+]c1[nH+]cnc([O-])c1N,CCNc1[nH+]cnc([O-])c1[NH3+],CC[NH2+]c1ncnc([O-])c1[NH3+],CCNc1ncnc(O)c1[NH3+],CCNc1[nH+]cnc(O)c1N,CC[NH2+]c1ncnc(O)c1N,CCNc1nc[nH+]c(O)c1N	CCNc1ncnc(O)c1N,CCNc1ncnc([O-])c1[NH3+],CCNc1[nH+]cnc([O-])c1N,CC[NH2+]c1ncnc([O-])c1N	mol7060	CCNc1ncnc(O)c1N
10.12	IUPAC digitized pKa	0	-1	CCNc1ncnc(O)c1N,CCNc1ncnc([O-])c1[NH3+],CCNc1[nH+]cnc([O-])c1N,CC[NH2+]c1ncnc([O-])c1N	CCNc1ncnc([O-])c1N	mol7060	CCNc1ncnc(O)c1N
2.57	IUPAC digitized pKa	1	0	[NH3+]c1ncc(F)c(O)n1,Nc1ncc(F)c(O)[nH+]1,Nc1nc(O)c(F)c[nH+]1,[NH3+]c1nc([O-])c(F)c[nH+]1	Nc1ncc(F)c(O)n1,Nc1nc([O-])c(F)c[nH+]1,[NH3+]c1ncc(F)c([O-])n1	mol7061	Nc1ncc(F)c(O)n1
8.04	IUPAC digitized pKa	0	-1	Nc1ncc(F)c(O)n1,Nc1nc([O-])c(F)c[nH+]1,[NH3+]c1ncc(F)c([O-])n1	Nc1ncc(F)c([O-])n1	mol7061	Nc1ncc(F)c(O)n1
2.83	IUPAC digitized pKa	1	0	Nc1nc(O)[nH+]cc1F,Nc1[nH+]c(O)ncc1F,[NH3+]c1nc(O)ncc1F	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
10.87	IUPAC digitized pKa	0	-1	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	Nc1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
2.9	AttenGpKa training set	1	0	Nc1nc(O)[nH+]cc1F,Nc1[nH+]c(O)ncc1F,[NH3+]c1nc(O)ncc1F	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
10.71	AttenGpKa training set	0	-1	Nc1nc(O)ncc1F,[NH3+]c1nc([O-])ncc1F	Nc1nc([O-])ncc1F	mol4084	Nc1nc(O)ncc1F
1.5	IUPAC digitized pKa	1	0	Nc1cc(F)nc(O)[nH+]1,[NH3+]c1cc(F)nc(O)n1,Nc1cc(F)[nH+]c(O)n1	[NH3+]c1cc(F)nc([O-])n1,Nc1cc(F)nc(O)n1	mol7062	Nc1cc(F)nc(O)n1
9.05	IUPAC digitized pKa	0	-1	[NH3+]c1cc(F)nc([O-])n1,Nc1cc(F)nc(O)n1	Nc1cc(F)nc([O-])n1	mol7062	Nc1cc(F)nc(O)n1
3.25	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccc(F)cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc(F)cc2)cn1	Nc1ncc(-c2ccc(F)cc2)cn1	mol2193	Nc1ncc(-c2ccc(F)cc2)cn1
4.4	IUPAC digitized pKa	1	0	[NH3+]c1ncncc1NC=O,Nc1nc[nH+]cc1NC=O,Nc1[nH+]cncc1NC=O	Nc1ncncc1NC=O	mol7063	Nc1ncncc1NC=O
4.45	AttenGpKa training set	1	0	[NH3+]c1ncncc1NC=O,Nc1nc[nH+]cc1NC=O,Nc1[nH+]cncc1NC=O	Nc1ncncc1NC=O	mol7063	Nc1ncncc1NC=O
3.5	IUPAC digitized pKa	1	0	Nc1nc(O)[nH+]cc1NC=O,Nc1[nH+]c(O)ncc1NC=O,[NH3+]c1nc(O)ncc1NC=O	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
10.92	IUPAC digitized pKa	0	-1	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	Nc1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
3.55	AttenGpKa training set	1	0	Nc1nc(O)[nH+]cc1NC=O,Nc1[nH+]c(O)ncc1NC=O,[NH3+]c1nc(O)ncc1NC=O	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
10.87	AttenGpKa training set	0	-1	Nc1nc(O)ncc1NC=O,[NH3+]c1nc([O-])ncc1NC=O	Nc1nc([O-])ncc1NC=O	mol7064	Nc1nc(O)ncc1NC=O
3.84	IUPAC digitized pKa	1	0	Cc1[nH+]c(O)nc(N)c1NC=O,Cc1nc(O)[nH+]c(N)c1NC=O,Cc1nc(O)nc([NH3+])c1NC=O	Cc1nc([O-])nc([NH3+])c1NC=O,Cc1nc(O)nc(N)c1NC=O	mol7065	Cc1nc(O)nc(N)c1NC=O
11.44	IUPAC digitized pKa	-1	-2	Cc1nc([O-])nc(N)c1NC=O	Cc1nc(O)nc([NH-])c1[N-]C=O,Cc1nc([O-])nc([NH-])c1NC=O,Cc1nc([O-])nc(N)c1[N-]C=O	mol7065	Cc1nc(O)nc(N)c1NC=O
3.87	AttenGpKa training set	1	0	Cc1[nH+]c(O)nc(N)c1NC=O,Cc1nc(O)[nH+]c(N)c1NC=O,Cc1nc(O)nc([NH3+])c1NC=O	Cc1nc([O-])nc([NH3+])c1NC=O,Cc1nc(O)nc(N)c1NC=O	mol7065	Cc1nc(O)nc(N)c1NC=O
11.39	AttenGpKa training set	-1	-2	Cc1nc([O-])nc(N)c1NC=O	Cc1nc(O)nc([NH-])c1[N-]C=O,Cc1nc([O-])nc([NH-])c1NC=O,Cc1nc([O-])nc(N)c1[N-]C=O	mol7065	Cc1nc(O)nc(N)c1NC=O
6.09	IUPAC digitized pKa	1	0	CNc1ncc(NC=O)c(N)[nH+]1,C[NH2+]c1ncc(NC=O)c(N)n1,CNc1nc(N)c(NC=O)c[nH+]1,CNc1ncc(NC=O)c([NH3+])n1	CNc1ncc(NC=O)c(N)n1	mol7066	CNc1ncc(NC=O)c(N)n1
6.12	AttenGpKa training set	1	0	CNc1ncc(NC=O)c(N)[nH+]1,C[NH2+]c1ncc(NC=O)c(N)n1,CNc1nc(N)c(NC=O)c[nH+]1,CNc1ncc(NC=O)c([NH3+])n1	CNc1ncc(NC=O)c(N)n1	mol7066	CNc1ncc(NC=O)c(N)n1
3.66	IUPAC digitized pKa	1	0	CSc1nc(N)c(NC=O)c[nH+]1,CSc1ncc(NC=O)c([NH3+])n1,CSc1ncc(NC=O)c(N)[nH+]1	CSc1ncc(NC=O)c(N)n1	mol7067	CSc1ncc(NC=O)c(N)n1
3.71	AttenGpKa training set	1	0	CSc1nc(N)c(NC=O)c[nH+]1,CSc1ncc(NC=O)c([NH3+])n1,CSc1ncc(NC=O)c(N)[nH+]1	CSc1ncc(NC=O)c(N)n1	mol7067	CSc1ncc(NC=O)c(N)n1
8.45	IUPAC digitized pKa	1	0	Cn1c(N)c(C=O)c[nH+]c1=N,Cn1c(N)c(C=O)cnc1=[NH2+],Cn1c([NH3+])c(C=O)cnc1=N	Cn1c(N)c(C=O)cnc1=N	mol7068	Cn1c(N)c(C=O)cnc1=N
8.66	IUPAC digitized pKa	1	0	C[NH+]=c1ncc(C=O)c(N)n1C,CN=c1[nH+]cc(C=O)c(N)n1C,CN=c1ncc(C=O)c([NH3+])n1C	CN=c1ncc(C=O)c(N)n1C	mol7069	CN=c1ncc(C=O)c(N)n1C
4.46	IUPAC digitized pKa	1	0	Cc1ncc(C=O)c(N)[nH+]1,Cc1ncc(C=O)c([NH3+])n1,Cc1nc(N)c(C=O)c[nH+]1	Cc1ncc(C=O)c(N)n1	mol7070	Cc1ncc(C=O)c(N)n1
4.46000003814697	QSARToolbox	1	0	Cc1ncc(C=O)c(N)[nH+]1,Cc1ncc(C=O)c([NH3+])n1,Cc1nc(N)c(C=O)c[nH+]1	Cc1ncc(C=O)c(N)n1	mol7070	Cc1ncc(C=O)c(N)n1
2.34	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])c([N+](=O)[O-])c([NH2+]CC=O)n1,Nc1nc(NCC=O)c([N+](=O)[O-])c(O)[nH+]1,Nc1nc([O-])c([N+](=O)[O-])c([NH2+]CC=O)[nH+]1,Nc1nc(O)c([N+](=O)[O-])c([NH2+]CC=O)n1,[NH3+]c1nc([O-])c([N+](=O)[O-])c(NCC=O)[nH+]1,[NH3+]c1nc(O)c([N+](=O)[O-])c(NCC=O)n1,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)[nH+]1	Nc1nc([O-])c([N+](=O)[O-])c([NH2+]CC=O)n1,Nc1nc([O-])c([N+](=O)[O-])c(NCC=O)[nH+]1,[NH3+]c1nc([O-])c([N+](=O)[O-])c(NCC=O)n1,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1	mol7071	Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1
8.5	IUPAC digitized pKa	0	-1	Nc1nc([O-])c([N+](=O)[O-])c([NH2+]CC=O)n1,Nc1nc([O-])c([N+](=O)[O-])c(NCC=O)[nH+]1,[NH3+]c1nc([O-])c([N+](=O)[O-])c(NCC=O)n1,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1	Nc1nc([O-])c([N+](=O)[O-])c(NCC=O)n1	mol7071	Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1
2.45	IUPAC digitized pKa	1	0	Cn1c(N)[nH+]c(NCC=O)c([N+](=O)[O-])c1=O,Cn1c(N)nc([NH2+]CC=O)c([N+](=O)[O-])c1=O,Cn1c([NH3+])nc(NCC=O)c([N+](=O)[O-])c1=O	Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O	mol7072	Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O
-0.89	IUPAC digitized pKa	1	0	Cn1c(N)[nH+]c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,Cn1c(N)nc([NH2+][C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,Cn1c([NH3+])nc(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O	Cn1c(N)nc(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O	mol7073	Cn1c(N)nc(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O
-1.29	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,Cn1c(N)nc([NH2+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,Cn1c(N)[nH+]c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O	Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O	mol7074	Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O
4.03	IUPAC digitized pKa	1	0	Cc1nc(N)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(N)c([N+](=O)[O-])c([NH2+]N)n1,Cc1nc(NN)c([N+](=O)[O-])c(N)[nH+]1,Cc1nc([NH3+])c([N+](=O)[O-])c(NN)n1,Cc1nc(N)c([N+](=O)[O-])c(NN)[nH+]1	Cc1nc(N)c([N+](=O)[O-])c(NN)n1	mol7075	Cc1nc(N)c([N+](=O)[O-])c(NN)n1
4.30000019073486	QSARToolbox	1	0	Cc1nc(N)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(N)c([N+](=O)[O-])c([NH2+]N)n1,Cc1nc(NN)c([N+](=O)[O-])c(N)[nH+]1,Cc1nc([NH3+])c([N+](=O)[O-])c(NN)n1,Cc1nc(N)c([N+](=O)[O-])c(NN)[nH+]1	Cc1nc(N)c([N+](=O)[O-])c(NN)n1	mol7075	Cc1nc(N)c([N+](=O)[O-])c(NN)n1
3.65	IUPAC digitized pKa	1	0	NNc1ncnc([NH3+])c1[N+](=O)[O-],NNc1[nH+]cnc(N)c1[N+](=O)[O-],N[NH2+]c1ncnc(N)c1[N+](=O)[O-],NNc1nc[nH+]c(N)c1[N+](=O)[O-],Nc1ncnc(N[NH3+])c1[N+](=O)[O-]	NNc1ncnc(N)c1[N+](=O)[O-]	mol7076	NNc1ncnc(N)c1[N+](=O)[O-]
3.65000009536743	QSARToolbox	1	0	NNc1ncnc([NH3+])c1[N+](=O)[O-],NNc1[nH+]cnc(N)c1[N+](=O)[O-],N[NH2+]c1ncnc(N)c1[N+](=O)[O-],NNc1nc[nH+]c(N)c1[N+](=O)[O-],Nc1ncnc(N[NH3+])c1[N+](=O)[O-]	NNc1ncnc(N)c1[N+](=O)[O-]	mol7076	NNc1ncnc(N)c1[N+](=O)[O-]
2.63	IUPAC digitized pKa	1	0	Cc1nc([O-])c(C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C)c(O)n1,Cc1nc(N)c(C)c(O)[nH+]1,Cc1nc(O)c(C)c(N)[nH+]1	Cc1nc([O-])c(C)c(N)[nH+]1,Cc1nc([NH3+])c(C)c([O-])n1,Cc1nc(N)c(C)c(O)n1	mol7077	Cc1nc(N)c(C)c(O)n1
11.41	IUPAC digitized pKa	0	-1	Cc1nc([O-])c(C)c(N)[nH+]1,Cc1nc([NH3+])c(C)c([O-])n1,Cc1nc(N)c(C)c(O)n1	Cc1nc(N)c(C)c([O-])n1	mol7077	Cc1nc(N)c(C)c(O)n1
0.3	IUPAC digitized pKa	1	0	[NH3+]c1cc([O-])nc(S)[nH+]1,Nc1cc(O)nc(S)[nH+]1,Nc1cc(O)[nH+]c(S)n1,[NH3+]c1cc(O)nc(S)n1	Nc1cc([O-])nc(S)[nH+]1,Nc1cc(O)nc(S)n1,[NH3+]c1cc([O-])nc(S)n1,[NH3+]c1cc(O)nc([S-])n1	mol7078	Nc1cc(O)nc(S)n1
7.25	IUPAC digitized pKa	0	-1	Nc1cc([O-])nc(S)[nH+]1,Nc1cc(O)nc(S)n1,[NH3+]c1cc([O-])nc(S)n1,[NH3+]c1cc(O)nc([S-])n1	[NH3+]c1cc([O-])nc([S-])n1,Nc1cc([O-])nc(S)n1,Nc1cc(O)nc([S-])n1	mol7078	Nc1cc(O)nc(S)n1
-0.37	IUPAC digitized pKa	1	0	CNc1nc(N)[nH+]c(O)c1[N+](=O)[O-],C[NH2+]c1nc([NH3+])nc([O-])c1[N+](=O)[O-],CNc1[nH+]c([NH3+])nc([O-])c1[N+](=O)[O-],CNc1[nH+]c(N)nc(O)c1[N+](=O)[O-],CNc1nc([NH3+])nc(O)c1[N+](=O)[O-],C[NH2+]c1[nH+]c(N)nc([O-])c1[N+](=O)[O-],C[NH2+]c1nc(N)nc(O)c1[N+](=O)[O-]	CNc1nc([NH3+])nc([O-])c1[N+](=O)[O-],CNc1[nH+]c(N)nc([O-])c1[N+](=O)[O-],CNc1nc(N)nc(O)c1[N+](=O)[O-],C[NH2+]c1nc(N)nc([O-])c1[N+](=O)[O-]	mol7079	CNc1nc(N)nc(O)c1[N+](=O)[O-]
8.7	IUPAC digitized pKa	0	-1	CNc1nc([NH3+])nc([O-])c1[N+](=O)[O-],CNc1[nH+]c(N)nc([O-])c1[N+](=O)[O-],CNc1nc(N)nc(O)c1[N+](=O)[O-],C[NH2+]c1nc(N)nc([O-])c1[N+](=O)[O-]	CNc1nc(N)nc([O-])c1[N+](=O)[O-]	mol7079	CNc1nc(N)nc(O)c1[N+](=O)[O-]
2.1	IUPAC digitized pKa	2	1	CNc1ccccc1Sc1c[nH+]c([NH3+])nc1O,C[NH2+]c1ccccc1Sc1cnc([NH3+])nc1O,C[NH2+]c1ccccc1Sc1c[nH+]c(N)nc1O,C[NH2+]c1ccccc1Sc1cnc(N)[nH+]c1O,CNc1ccccc1Sc1c[nH+]c(N)[nH+]c1O,C[NH2+]c1ccccc1Sc1c[nH+]c([NH3+])nc1[O-],CNc1ccccc1Sc1cnc([NH3+])[nH+]c1O	C[NH2+]c1ccccc1Sc1c[nH+]c(N)nc1[O-],C[NH2+]c1ccccc1Sc1cnc(N)nc1O,C[NH2+]c1ccccc1Sc1cnc([NH3+])nc1[O-],CNc1ccccc1Sc1c[nH+]c(N)nc1O,CNc1ccccc1Sc1c[nH+]c([NH3+])nc1[O-],CNc1ccccc1Sc1cnc([NH3+])nc1O,CNc1ccccc1Sc1cnc(N)[nH+]c1O	mol7080	CNc1ccccc1Sc1cnc(N)nc1O
3.6	IUPAC digitized pKa	1	0	C[NH2+]c1ccccc1Sc1c[nH+]c(N)nc1[O-],C[NH2+]c1ccccc1Sc1cnc(N)nc1O,C[NH2+]c1ccccc1Sc1cnc([NH3+])nc1[O-],CNc1ccccc1Sc1c[nH+]c(N)nc1O,CNc1ccccc1Sc1c[nH+]c([NH3+])nc1[O-],CNc1ccccc1Sc1cnc([NH3+])nc1O,CNc1ccccc1Sc1cnc(N)[nH+]c1O	CNc1ccccc1Sc1cnc([NH3+])nc1[O-],CNc1ccccc1Sc1c[nH+]c(N)nc1[O-],C[NH2+]c1ccccc1Sc1cnc(N)nc1[O-],CNc1ccccc1Sc1cnc(N)nc1O	mol7080	CNc1ccccc1Sc1cnc(N)nc1O
8.7	IUPAC digitized pKa	0	-1	CNc1ccccc1Sc1cnc([NH3+])nc1[O-],CNc1ccccc1Sc1c[nH+]c(N)nc1[O-],C[NH2+]c1ccccc1Sc1cnc(N)nc1[O-],CNc1ccccc1Sc1cnc(N)nc1O	CNc1ccccc1Sc1cnc(N)nc1[O-]	mol7080	CNc1ccccc1Sc1cnc(N)nc1O
1.53	IUPAC digitized pKa	1	0	C[NH2+]c1nc([NH3+])nc([O-])c1NC(=O)C(F)(F)F,CNc1nc([NH3+])nc(O)c1NC(=O)C(F)(F)F,CNc1[nH+]c(N)nc(O)c1NC(=O)C(F)(F)F,C[NH2+]c1[nH+]c(N)nc([O-])c1NC(=O)C(F)(F)F,CNc1nc(N)[nH+]c(O)c1NC(=O)C(F)(F)F,C[NH2+]c1nc(N)nc(O)c1NC(=O)C(F)(F)F,CNc1[nH+]c([NH3+])nc([O-])c1NC(=O)C(F)(F)F	CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,CNc1[nH+]c(N)nc([O-])c1NC(=O)C(F)(F)F,C[NH2+]c1nc(N)nc([O-])c1NC(=O)C(F)(F)F,CNc1nc([NH3+])nc([O-])c1NC(=O)C(F)(F)F	mol7081	CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F
10.3	IUPAC digitized pKa	-1	-2	CNc1nc(N)nc([O-])c1NC(=O)C(F)(F)F	C[N-]c1nc(N)nc(O)c1[N-]C(=O)C(F)(F)F,CNc1nc([NH-])nc(O)c1[N-]C(=O)C(F)(F)F,C[N-]c1nc([NH-])nc(O)c1NC(=O)C(F)(F)F,CNc1nc([NH-])nc([O-])c1NC(=O)C(F)(F)F,CNc1nc(N)nc([O-])c1[N-]C(=O)C(F)(F)F,C[N-]c1nc(N)nc([O-])c1NC(=O)C(F)(F)F	mol7081	CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F
4.18	IUPAC digitized pKa	1	0	Cc1cccc(Sc2cnc([NH3+])nc2O)c1,Cc1cccc(Sc2cnc(N)[nH+]c2O)c1,Cc1cccc(Sc2c[nH+]c(N)nc2O)c1,Cc1cccc(Sc2c[nH+]c([NH3+])nc2[O-])c1	Cc1cccc(Sc2c[nH+]c(N)nc2[O-])c1,Cc1cccc(Sc2cnc(N)nc2O)c1,Cc1cccc(Sc2cnc([NH3+])nc2[O-])c1	mol7082	Cc1cccc(Sc2cnc(N)nc2O)c1
2.83	IUPAC digitized pKa	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nc([S-])cc[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	mol7085	Nc1nccc(S)n1
8.05	IUPAC digitized pKa	0	-1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	Nc1nccc([S-])n1	mol7085	Nc1nccc(S)n1
2.82999992370605	QSARToolbox	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nc([S-])cc[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	mol7085	Nc1nccc(S)n1
8.03	AttenGpKa training set	0	-1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	Nc1nccc([S-])n1	mol7085	Nc1nccc(S)n1
2.86	AttenGpKa training set	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nc([S-])cc[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1,[NH3+]c1nccc([S-])n1	mol7085	Nc1nccc(S)n1
-0.24	IUPAC digitized pKa	1	0	Nc1cc(S)[nH+]cn1,[NH3+]c1cc(S)ncn1,Nc1cc(S)nc[nH+]1,[NH3+]c1cc([S-])nc[nH+]1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
9.25	IUPAC digitized pKa	0	-1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	Nc1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
-0.239999994635582	QSARToolbox	1	0	Nc1cc(S)[nH+]cn1,[NH3+]c1cc(S)ncn1,Nc1cc(S)nc[nH+]1,[NH3+]c1cc([S-])nc[nH+]1	Nc1cc([S-])nc[nH+]1,Nc1cc(S)ncn1,[NH3+]c1cc([S-])ncn1	mol7086	Nc1cc(S)ncn1
2.99	IUPAC digitized pKa	1	0	C[NH2+]c1nc(S)nc(C)c1N,CNc1[nH+]c(S)nc(C)c1N,C[NH2+]c1nc([S-])nc(C)c1[NH3+],CNc1nc(S)nc(C)c1[NH3+],CNc1nc(S)[nH+]c(C)c1N	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	mol7087	CNc1nc(S)nc(C)c1N
11.55	IUPAC digitized pKa	0	-1	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	CNc1nc([S-])nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
3.04	AttenGpKa training set	1	0	C[NH2+]c1nc(S)nc(C)c1N,CNc1[nH+]c(S)nc(C)c1N,C[NH2+]c1nc([S-])nc(C)c1[NH3+],CNc1nc(S)nc(C)c1[NH3+],CNc1nc(S)[nH+]c(C)c1N	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	mol7087	CNc1nc(S)nc(C)c1N
11.5	AttenGpKa training set	0	-1	C[NH2+]c1nc([S-])nc(C)c1N,CNc1nc(S)nc(C)c1N,CNc1nc([S-])nc(C)c1[NH3+]	CNc1nc([S-])nc(C)c1N	mol7087	CNc1nc(S)nc(C)c1N
2.77	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)nc([S-])c1[NH3+],CNc1[nH+]c(C)nc(S)c1N,CNc1nc(C)nc(S)c1[NH3+],CNc1nc(C)[nH+]c(S)c1N,C[NH2+]c1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1[NH3+]	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
10.49	IUPAC digitized pKa	0	-1	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	CNc1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
2.82	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc([S-])c1[NH3+],CNc1[nH+]c(C)nc(S)c1N,CNc1nc(C)nc(S)c1[NH3+],CNc1nc(C)[nH+]c(S)c1N,C[NH2+]c1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1[NH3+]	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
10.44	AttenGpKa training set	0	-1	CNc1nc(C)nc([S-])c1[NH3+],CNc1nc(C)nc(S)c1N,CNc1[nH+]c(C)nc([S-])c1N,C[NH2+]c1nc(C)nc([S-])c1N	CNc1nc(C)nc([S-])c1N	mol7088	CNc1nc(C)nc(S)c1N
5.51	IUPAC digitized pKa	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
5.51000022888184	QSARToolbox	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
5.53	AttenGpKa training set	1	0	COc1cc[nH+]c(N)n1,COc1ccnc([NH3+])n1,COc1ccnc(N)[nH+]1	COc1ccnc(N)n1	mol7089	COc1ccnc(N)n1
4.22	IUPAC digitized pKa	1	0	COc1nc[nH+]cc1N,COc1ncncc1[NH3+],COc1[nH+]cncc1N	COc1ncncc1N	mol7090	COc1ncncc1N
4.21999979019165	QSARToolbox	1	0	COc1nc[nH+]cc1N,COc1ncncc1[NH3+],COc1[nH+]cncc1N	COc1ncncc1N	mol7090	COc1ncncc1N
4.42	IUPAC digitized pKa	1	0	COc1cc(N)[nH+]c(C)n1,COc1cc(N)nc(C)[nH+]1,COc1cc([NH3+])nc(C)n1	COc1cc(N)nc(C)n1	mol7091	COc1cc(N)nc(C)n1
3.32	IUPAC digitized pKa	1	0	COc1ccc(-c2cnc(N)[nH+]c2)cc1,COc1ccc(-c2cnc([NH3+])nc2)cc1	COc1ccc(-c2cnc(N)nc2)cc1	mol7092	COc1ccc(-c2cnc(N)nc2)cc1
3.3199999332428	QSARToolbox	1	0	COc1ccc(-c2cnc(N)[nH+]c2)cc1,COc1ccc(-c2cnc([NH3+])nc2)cc1	COc1ccc(-c2cnc(N)nc2)cc1	mol7092	COc1ccc(-c2cnc(N)nc2)cc1
6.53	IUPAC digitized pKa	1	0	Cc1nc(N)cc[nH+]1,Cc1nccc([NH3+])n1,Cc1nccc(N)[nH+]1	Cc1nccc(N)n1	mol7093	Cc1nccc(N)n1
5.89	IUPAC digitized pKa	1	0	Cc1nc(N)cc[nH+]1,Cc1nccc([NH3+])n1,Cc1nccc(N)[nH+]1	Cc1nccc(N)n1	mol7093	Cc1nccc(N)n1
6.53000020980835	QSARToolbox	1	0	Cc1nc(N)cc[nH+]1,Cc1nccc([NH3+])n1,Cc1nccc(N)[nH+]1	Cc1nccc(N)n1	mol7093	Cc1nccc(N)n1
7.75	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(N)n1,CNc1cc[nH+]c(N)n1,CNc1ccnc(N)[nH+]1,CNc1ccnc([NH3+])n1	CNc1ccnc(N)n1	mol7094	CNc1ccnc(N)n1
7.77	AttenGpKa training set	1	0	C[NH2+]c1ccnc(N)n1,CNc1cc[nH+]c(N)n1,CNc1ccnc(N)[nH+]1,CNc1ccnc([NH3+])n1	CNc1ccnc(N)n1	mol7094	CNc1ccnc(N)n1
6.89	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c(NC)c1N,CNc1nc(C)nc([NH2+]C)c1N,CNc1nc(C)nc(NC)c1[NH3+]	CNc1nc(C)nc(NC)c1N	mol7095	CNc1nc(C)nc(NC)c1N
6.92	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(NC)c1N,CNc1nc(C)nc([NH2+]C)c1N,CNc1nc(C)nc(NC)c1[NH3+]	CNc1nc(C)nc(NC)c1N	mol7095	CNc1nc(C)nc(NC)c1N
6.07	IUPAC digitized pKa	1	0	C[NH2+]c1c(C)ncnc1N,CNc1c(N)nc[nH+]c1C,CNc1c(C)ncnc1[NH3+],CNc1c(C)nc[nH+]c1N	CNc1c(C)ncnc1N	mol7096	CNc1c(C)ncnc1N
6.12	AttenGpKa training set	1	0	C[NH2+]c1c(C)ncnc1N,CNc1c(N)nc[nH+]c1C,CNc1c(C)ncnc1[NH3+],CNc1c(C)nc[nH+]c1N	CNc1c(C)ncnc1N	mol7096	CNc1c(C)ncnc1N
7.4	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]cc1N,CNc1[nH+]c(C)ncc1N,C[NH2+]c1nc(C)ncc1N,CNc1nc(C)ncc1[NH3+]	CNc1nc(C)ncc1N	mol7097	CNc1nc(C)ncc1N
7.45	AttenGpKa training set	1	0	CNc1nc(C)[nH+]cc1N,CNc1[nH+]c(C)ncc1N,C[NH2+]c1nc(C)ncc1N,CNc1nc(C)ncc1[NH3+]	CNc1nc(C)ncc1N	mol7097	CNc1nc(C)ncc1N
6.77	IUPAC digitized pKa	1	0	CNc1nc[nH+]c(C)c1N,CNc1ncnc(C)c1[NH3+],CNc1[nH+]cnc(C)c1N,C[NH2+]c1ncnc(C)c1N	CNc1ncnc(C)c1N	mol7098	CNc1ncnc(C)c1N
6.82	AttenGpKa training set	1	0	CNc1nc[nH+]c(C)c1N,CNc1ncnc(C)c1[NH3+],CNc1[nH+]cnc(C)c1N,C[NH2+]c1ncnc(C)c1N	CNc1ncnc(C)c1N	mol7098	CNc1ncnc(C)c1N
5.36	IUPAC digitized pKa	1	0	CNc1c(C)nc(SC)nc1[NH3+],CNc1c(C)nc(SC)[nH+]c1N,CNc1c(N)nc(SC)[nH+]c1C,C[NH2+]c1c(C)nc(SC)nc1N	CNc1c(C)nc(SC)nc1N	mol7099	CNc1c(C)nc(SC)nc1N
5.41	AttenGpKa training set	1	0	CNc1c(C)nc(SC)nc1[NH3+],CNc1c(C)nc(SC)[nH+]c1N,CNc1c(N)nc(SC)[nH+]c1C,C[NH2+]c1c(C)nc(SC)nc1N	CNc1c(C)nc(SC)nc1N	mol7099	CNc1c(C)nc(SC)nc1N
5.97	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)nc(SC)c1N,CNc1nc(C)[nH+]c(SC)c1N,CNc1nc(C)nc(SC)c1[NH3+],CNc1[nH+]c(C)nc(SC)c1N	CNc1nc(C)nc(SC)c1N	mol7100	CNc1nc(C)nc(SC)c1N
6.02	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc(SC)c1N,CNc1nc(C)[nH+]c(SC)c1N,CNc1nc(C)nc(SC)c1[NH3+],CNc1[nH+]c(C)nc(SC)c1N	CNc1nc(C)nc(SC)c1N	mol7100	CNc1nc(C)nc(SC)c1N
4.52	IUPAC digitized pKa	1	0	CC(=O)Nc1c(C)nc[nH+]c1N,CC(=O)Nc1c(N)nc[nH+]c1C,CC(=O)Nc1c(C)ncnc1[NH3+]	CC(=O)Nc1c(C)ncnc1N	mol7101	CC(=O)Nc1c(C)ncnc1N
4.57	AttenGpKa training set	1	0	CC(=O)Nc1c(C)nc[nH+]c1N,CC(=O)Nc1c(N)nc[nH+]c1C,CC(=O)Nc1c(C)ncnc1[NH3+]	CC(=O)Nc1c(C)ncnc1N	mol7101	CC(=O)Nc1c(C)ncnc1N
3.97	IUPAC digitized pKa	1	0	CSc1nc(C)c(NC(C)=O)c([NH3+])n1,CSc1nc(N)c(NC(C)=O)c(C)[nH+]1,CSc1nc(C)c(NC(C)=O)c(N)[nH+]1	CSc1nc(C)c(NC(C)=O)c(N)n1	mol7102	CSc1nc(C)c(NC(C)=O)c(N)n1
4.02	AttenGpKa training set	1	0	CSc1nc(C)c(NC(C)=O)c([NH3+])n1,CSc1nc(N)c(NC(C)=O)c(C)[nH+]1,CSc1nc(C)c(NC(C)=O)c(N)[nH+]1	CSc1nc(C)c(NC(C)=O)c(N)n1	mol7102	CSc1nc(C)c(NC(C)=O)c(N)n1
2.67	IUPAC digitized pKa	1	0	Cc1ncc([N+](=O)[O-])c(N)[nH+]1,Cc1nc(N)c([N+](=O)[O-])c[nH+]1,Cc1ncc([N+](=O)[O-])c([NH3+])n1	Cc1ncc([N+](=O)[O-])c(N)n1	mol7103	Cc1ncc([N+](=O)[O-])c(N)n1
2.67000007629395	QSARToolbox	1	0	Cc1ncc([N+](=O)[O-])c(N)[nH+]1,Cc1nc(N)c([N+](=O)[O-])c[nH+]1,Cc1ncc([N+](=O)[O-])c([NH3+])n1	Cc1ncc([N+](=O)[O-])c(N)n1	mol7103	Cc1ncc([N+](=O)[O-])c(N)n1
3.64	IUPAC digitized pKa	1	0	CN(N=O)c1c[nH+]cnc1N,C[NH+](N=O)c1cncnc1N,CN(N=O)c1cnc[nH+]c1N,CN(N=O)c1cncnc1[NH3+]	CN(N=O)c1cncnc1N	mol7104	CN(N=O)c1cncnc1N
4.73	IUPAC digitized pKa	1	0	CSc1ccnc(N)[nH+]1,CSc1cc[nH+]c(N)n1,CSc1ccnc([NH3+])n1	CSc1ccnc(N)n1	mol7105	CSc1ccnc(N)n1
4.73000001907349	QSARToolbox	1	0	CSc1ccnc(N)[nH+]1,CSc1cc[nH+]c(N)n1,CSc1ccnc([NH3+])n1	CSc1ccnc(N)n1	mol7105	CSc1ccnc(N)n1
4.75	AttenGpKa training set	1	0	CSc1ccnc(N)[nH+]1,CSc1cc[nH+]c(N)n1,CSc1ccnc([NH3+])n1	CSc1ccnc(N)n1	mol7105	CSc1ccnc(N)n1
4.89	IUPAC digitized pKa	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
4.8899998664856	QSARToolbox	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
4.91	AttenGpKa training set	1	0	CSc1nccc(N)[nH+]1,CSc1nccc([NH3+])n1,CSc1nc(N)cc[nH+]1	CSc1nccc(N)n1	mol7106	CSc1nccc(N)n1
3.94	IUPAC digitized pKa	1	0	CSc1cc([NH3+])ncn1,CSc1cc(N)nc[nH+]1,CSc1cc(N)[nH+]cn1	CSc1cc(N)ncn1	mol7107	CSc1cc(N)ncn1
3.94000005722046	QSARToolbox	1	0	CSc1cc([NH3+])ncn1,CSc1cc(N)nc[nH+]1,CSc1cc(N)[nH+]cn1	CSc1cc(N)ncn1	mol7107	CSc1cc(N)ncn1
2.7	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	mol7109	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1
2.70000004768372	QSARToolbox	1	0	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1,[NH3+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	mol7109	Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1
2.3	IUPAC digitized pKa	1	0	Nc1[nH+]c(C=Cc2ccccc2)ncc1[N+](=O)[O-],[NH3+]c1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-],Nc1nc(C=Cc2ccccc2)[nH+]cc1[N+](=O)[O-]	Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]	mol7110	Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-]
3.32	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccccc2)c[nH+]1,[NH3+]c1ncc(-c2ccccc2)cn1	Nc1ncc(-c2ccccc2)cn1	mol7111	Nc1ncc(-c2ccccc2)cn1
3.3199999332428	QSARToolbox	1	0	Nc1ncc(-c2ccccc2)c[nH+]1,[NH3+]c1ncc(-c2ccccc2)cn1	Nc1ncc(-c2ccccc2)cn1	mol7111	Nc1ncc(-c2ccccc2)cn1
10.97	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc(N)cc2)c[nH+]c1=N,Cn1cc(-c2ccc(N)cc2)cnc1=[NH2+],Cn1cc(-c2ccc([NH3+])cc2)cnc1=N	Cn1cc(-c2ccc(N)cc2)cnc1=N	mol7112	Cn1cc(-c2ccc(N)cc2)cnc1=N
3.41	IUPAC digitized pKa	2	1	Cn1cc(-c2ccc([NH3+])cc2)c[nH+]c1=N,Cn1cc(-c2ccc([NH3+])cc2)cnc1=[NH2+],Cn1cc(-c2ccc(N)cc2)c[nH+]c1=[NH2+]	Cn1cc(-c2ccc(N)cc2)c[nH+]c1=N,Cn1cc(-c2ccc(N)cc2)cnc1=[NH2+],Cn1cc(-c2ccc([NH3+])cc2)cnc1=N	mol7112	Cn1cc(-c2ccc(N)cc2)cnc1=N
11.71	IUPAC digitized pKa	1	0	Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc(N)cc1,Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc(N)cc1,Cc1nc(=N)n(C)c(C)c1-c1ccc([NH3+])cc1	Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1	mol7113	Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1
3.64	IUPAC digitized pKa	2	1	Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc([NH3+])cc1,Cc1[nH+]c(=[NH2+])n(C)c(C)c1-c1ccc(N)cc1,Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc([NH3+])cc1	Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc(N)cc1,Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc(N)cc1,Cc1nc(=N)n(C)c(C)c1-c1ccc([NH3+])cc1	mol7113	Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1
3.91	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc(N)cc2)c[nH+]c1=O,Cn1cc(-c2ccc([NH3+])cc2)cnc1=O	Cn1cc(-c2ccc(N)cc2)cnc1=O	mol7114	Cn1cc(-c2ccc(N)cc2)cnc1=O
5.29	IUPAC digitized pKa	1	0	CNc1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1,C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)n1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1	mol7115	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1
3.77	IUPAC digitized pKa	2	1	C[NH2+]c1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1,C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1,CNc1[nH+]c(C)c(-c2ccc(N)cc2)c(C)[nH+]1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)[nH+]1	CNc1nc(C)c(-c2ccc(N)cc2)c(C)[nH+]1,C[NH2+]c1nc(C)c(-c2ccc(N)cc2)c(C)n1,CNc1nc(C)c(-c2ccc([NH3+])cc2)c(C)n1	mol7115	CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1
4.02	IUPAC digitized pKa	1	0	COc1ncc(-c2ccc(N)cc2)c[nH+]1,COc1ncc(-c2ccc([NH3+])cc2)cn1	COc1ncc(-c2ccc(N)cc2)cn1	mol7116	COc1ncc(-c2ccc(N)cc2)cn1
4.25	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccc(N)cc2)cn1,CNc1ncc(-c2ccc(N)cc2)c[nH+]1,CNc1ncc(-c2ccc([NH3+])cc2)cn1	CNc1ncc(-c2ccc(N)cc2)cn1	mol7117	CNc1ncc(-c2ccc(N)cc2)cn1
2.99	IUPAC digitized pKa	2	1	CNc1ncc(-c2ccc([NH3+])cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(N)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc([NH3+])cc2)cn1,CNc1[nH+]cc(-c2ccc(N)cc2)c[nH+]1	C[NH2+]c1ncc(-c2ccc(N)cc2)cn1,CNc1ncc(-c2ccc(N)cc2)c[nH+]1,CNc1ncc(-c2ccc([NH3+])cc2)cn1	mol7117	CNc1ncc(-c2ccc(N)cc2)cn1
2.99	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1Sc1cnc(O)nc1O,Nc1ccccc1Sc1cnc(O)[nH+]c1O,Nc1ccccc1Sc1c[nH+]c(O)nc1O,[NH3+]c1ccccc1Sc1c[nH+]c(O)nc1[O-]	Nc1ccccc1Sc1cnc(O)nc1O,Nc1ccccc1Sc1c[nH+]c(O)nc1[O-],[NH3+]c1ccccc1Sc1cnc(O)nc1[O-],[NH3+]c1ccccc1Sc1cnc([O-])nc1O	mol7118	Nc1ccccc1Sc1cnc(O)nc1O
8.3	IUPAC digitized pKa	0	-1	Nc1ccccc1Sc1cnc(O)nc1O,Nc1ccccc1Sc1c[nH+]c(O)nc1[O-],[NH3+]c1ccccc1Sc1cnc(O)nc1[O-],[NH3+]c1ccccc1Sc1cnc([O-])nc1O	[NH3+]c1ccccc1Sc1cnc([O-])nc1[O-],Nc1ccccc1Sc1cnc(O)nc1[O-],Nc1ccccc1Sc1cnc([O-])nc1O	mol7118	Nc1ccccc1Sc1cnc(O)nc1O
5.85	IUPAC digitized pKa	1	0	Nc1cc(N2CCCCC2)[nH+]cn1,Nc1cc(N2CCCCC2)nc[nH+]1,[NH3+]c1cc(N2CCCCC2)ncn1,Nc1cc([NH+]2CCCCC2)ncn1	Nc1cc(N2CCCCC2)ncn1	mol7119	Nc1cc(N2CCCCC2)ncn1
5.89	IUPAC digitized pKa	2	1	[NH3+][C@H]1CNC=[NH+]C1	N[C@H]1CNC=[NH+]C1,[NH3+][C@@H]1CN=CNC1	mol7120	NC1CN=CNC1
3.34	IUPAC digitized pKa	1	0	Cc1ccc(-c2cnc(N)[nH+]c2)cc1,Cc1ccc(-c2cnc([NH3+])nc2)cc1	Cc1ccc(-c2cnc(N)nc2)cc1	mol7123	Cc1ccc(-c2cnc(N)nc2)cc1
3.14	OCHEM	1	0	Cc1ccc(-c2cnc(N)[nH+]c2)cc1,Cc1ccc(-c2cnc([NH3+])nc2)cc1	Cc1ccc(-c2cnc(N)nc2)cc1	mol7123	Cc1ccc(-c2cnc(N)nc2)cc1
3.33999991416931	QSARToolbox	1	0	Cc1ccc(-c2cnc(N)[nH+]c2)cc1,Cc1ccc(-c2cnc([NH3+])nc2)cc1	Cc1ccc(-c2cnc(N)nc2)cc1	mol7123	Cc1ccc(-c2cnc(N)nc2)cc1
10.97	IUPAC digitized pKa	1	0	Cn1cc([NH2+]c2ccccc2)cnc1=N,Cn1cc(Nc2ccccc2)cnc1=[NH2+],Cn1cc(Nc2ccccc2)c[nH+]c1=N	Cn1cc(Nc2ccccc2)cnc1=N	mol7125	Cn1cc(Nc2ccccc2)cnc1=N
1.56	IUPAC digitized pKa	1	0	O=C(Nc1nccc[nH+]1)c1ccccc1	O=C(Nc1ncccn1)c1ccccc1	mol7126	O=C(Nc1ncccn1)c1ccccc1
11.2	IUPAC digitized pKa	0	-1	O=C(Nc1ncccn1)c1ccccc1	O=C([N-]c1ncccn1)c1ccccc1	mol7126	O=C(Nc1ncccn1)c1ccccc1
7.12	IUPAC digitized pKa	1	0	O=C(NC1=[NH+]CCCN1)c1ccccc1	O=C(NC1=NCCCN1)c1ccccc1	mol7127	O=C(NC1=NCCCN1)c1ccccc1
3.55	IUPAC digitized pKa	1	0	c1ccc(CNc2nccc[nH+]2)cc1,c1ccc(C[NH2+]c2ncccn2)cc1	c1ccc(CNc2ncccn2)cc1	mol7128	c1ccc(CNc2ncccn2)cc1
3.56	AttenGpKa training set	1	0	c1ccc(CNc2nccc[nH+]2)cc1,c1ccc(C[NH2+]c2ncccn2)cc1	c1ccc(CNc2ncccn2)cc1	mol7128	c1ccc(CNc2ncccn2)cc1
10.55	IUPAC digitized pKa	1	0	c1ccc(C[NH+]=c2ncccn2Cc2ccccc2)cc1,c1ccc(CN=c2[nH+]cccn2Cc2ccccc2)cc1	c1ccc(CN=c2ncccn2Cc2ccccc2)cc1	mol7129	c1ccc(CN=c2ncccn2Cc2ccccc2)cc1
4.06	IUPAC digitized pKa	1	0	NNc1nc(Cc2ccccc2)[nH+]c(NN)c1[N+](=O)[O-],NNc1nc(Cc2ccccc2)nc([NH2+]N)c1[N+](=O)[O-],NNc1nc(Cc2ccccc2)nc(N[NH3+])c1[N+](=O)[O-]	NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-]	mol7130	NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-]
10.11	IUPAC digitized pKa	1	0	N=c1[nH+]cccn1Cc1ccccc1,[NH2+]=c1ncccn1Cc1ccccc1	N=c1ncccn1Cc1ccccc1	mol7131	N=c1ncccn1Cc1ccccc1
11.5	IUPAC digitized pKa	1	0	CC(C)[NH+]=c1ncccn1Cc1ccccc1,CC(C)N=c1[nH+]cccn1Cc1ccccc1	CC(C)N=c1ncccn1Cc1ccccc1	mol7132	CC(C)N=c1ncccn1Cc1ccccc1
11.12	IUPAC digitized pKa	1	0	C[NH+]=c1ncccn1Cc1ccccc1,CN=c1[nH+]cccn1Cc1ccccc1	CN=c1ncccn1Cc1ccccc1	mol7133	CN=c1ncccn1Cc1ccccc1
11.16	IUPAC digitized pKa	1	0	CC(C)n1ccc[nH+]c1=NCc1ccccc1,CC(C)n1cccnc1=[NH+]Cc1ccccc1	CC(C)n1cccnc1=NCc1ccccc1	mol7134	CC(C)n1cccnc1=NCc1ccccc1
11.12	IUPAC digitized pKa	1	0	Cn1ccc[nH+]c1=NCc1ccccc1,Cn1cccnc1=[NH+]Cc1ccccc1	Cn1cccnc1=NCc1ccccc1	mol7135	Cn1cccnc1=NCc1ccccc1
3.1	IUPAC digitized pKa	1	0	Cc1cc(C)n(OCc2ccccc2)c(=O)[nH+]1	Cc1cc(C)n(OCc2ccccc2)c(=O)n1	mol7137	Cc1cc(C)n(OCc2ccccc2)c(=O)n1
3.7	IUPAC digitized pKa	1	0	Cc1nc(O)[nH+]c(O)c1N(CCCl)CCCl,Cc1[nH+]c(O)nc(O)c1N(CCCl)CCCl,Cc1[nH+]c(O)nc([O-])c1[NH+](CCCl)CCCl,Cc1nc(O)nc(O)c1[NH+](CCCl)CCCl	Cc1nc(O)nc(O)c1N(CCCl)CCCl,Cc1nc(O)nc([O-])c1[NH+](CCCl)CCCl,Cc1nc([O-])nc(O)c1[NH+](CCCl)CCCl,Cc1[nH+]c(O)nc([O-])c1N(CCCl)CCCl	mol7138	Cc1nc(O)nc(O)c1N(CCCl)CCCl
1.8	IUPAC digitized pKa	2	1	Cc1[nH+]c(O)[nH+]c(O)c1N(CCCl)CCCl,Cc1[nH+]c(O)nc(O)c1[NH+](CCCl)CCCl,Cc1nc(O)[nH+]c(O)c1[NH+](CCCl)CCCl	Cc1nc(O)[nH+]c(O)c1N(CCCl)CCCl,Cc1[nH+]c(O)nc(O)c1N(CCCl)CCCl,Cc1[nH+]c(O)nc([O-])c1[NH+](CCCl)CCCl,Cc1nc(O)nc(O)c1[NH+](CCCl)CCCl	mol7138	Cc1nc(O)nc(O)c1N(CCCl)CCCl
8.16	IUPAC digitized pKa	1	0	CN(C)c1ccnc(N(C)C)[nH+]1,CN(C)c1ccnc([NH+](C)C)n1,CN(C)c1cc[nH+]c(N(C)C)n1,CN(C)c1nccc([NH+](C)C)n1	CN(C)c1ccnc(N(C)C)n1	mol7139	CN(C)c1ccnc(N(C)C)n1
8.18	AttenGpKa training set	1	0	CN(C)c1ccnc(N(C)C)[nH+]1,CN(C)c1ccnc([NH+](C)C)n1,CN(C)c1cc[nH+]c(N(C)C)n1,CN(C)c1nccc([NH+](C)C)n1	CN(C)c1ccnc(N(C)C)n1	mol7139	CN(C)c1ccnc(N(C)C)n1
-1.59	IUPAC digitized pKa	2	1	CN(C)c1nc([NH+](C)C)c([N+](=O)[O-])c(O)[nH+]1,CN(C)c1[nH+]c([NH+](C)C)nc(O)c1[N+](=O)[O-],CN(C)c1[nH+]c(O)c([N+](=O)[O-])c(N(C)C)[nH+]1,C[NH+](C)c1nc(O)c([N+](=O)[O-])c([NH+](C)C)n1,CN(C)c1nc([NH+](C)C)[nH+]c(O)c1[N+](=O)[O-],C[NH+](C)c1nc([O-])c([N+](=O)[O-])c([NH+](C)C)[nH+]1,CN(C)c1nc(O)c([N+](=O)[O-])c([NH+](C)C)[nH+]1	CN(C)c1[nH+]c([NH+](C)C)nc([O-])c1[N+](=O)[O-],CN(C)c1nc(N(C)C)c([N+](=O)[O-])c(O)[nH+]1,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)[nH+]1,C[NH+](C)c1nc([O-])c([N+](=O)[O-])c([NH+](C)C)n1,CN(C)c1nc(O)c([N+](=O)[O-])c([NH+](C)C)n1,CN(C)c1nc([NH+](C)C)nc(O)c1[N+](=O)[O-],CN(C)c1nc([O-])c([N+](=O)[O-])c([NH+](C)C)[nH+]1	mol7140	CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1
8.52	IUPAC digitized pKa	0	-1	CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,CN(C)c1nc([O-])c([N+](=O)[O-])c(N(C)C)[nH+]1,CN(C)c1nc([NH+](C)C)nc([O-])c1[N+](=O)[O-],CN(C)c1nc([O-])c([N+](=O)[O-])c([NH+](C)C)n1	CN(C)c1nc([O-])c([N+](=O)[O-])c(N(C)C)n1	mol7140	CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1
4.83	IUPAC digitized pKa	2	1	CCNc1nc[nH+]c(O)c1[NH2+]CC,CCNc1c(O)nc[nH+]c1[NH2+]CC,CCNc1[nH+]c[nH+]c(O)c1NCC,CC[NH2+]c1ncnc(O)c1[NH2+]CC,CCNc1c([NH2+]CC)nc[nH+]c1O,CC[NH2+]c1[nH+]cnc([O-])c1[NH2+]CC,CCNc1[nH+]cnc(O)c1[NH2+]CC	CC[NH2+]c1ncnc([O-])c1[NH2+]CC,CCNc1c(O)ncnc1[NH2+]CC,CCNc1nc[nH+]c(O)c1NCC,CCNc1ncnc(O)c1[NH2+]CC,CCNc1[nH+]cnc([O-])c1[NH2+]CC,CCNc1[nH+]cnc(O)c1NCC,CCNc1c([O-])nc[nH+]c1[NH2+]CC	mol7141	CCNc1ncnc(O)c1NCC
10.05	IUPAC digitized pKa	0	-1	CCNc1ncnc([O-])c1[NH2+]CC,CCNc1ncnc(O)c1NCC,CCNc1c([O-])ncnc1[NH2+]CC,CCNc1[nH+]cnc([O-])c1NCC	CCNc1ncnc([O-])c1NCC	mol7141	CCNc1ncnc(O)c1NCC
1.55	IUPAC digitized pKa	1	0	CNc1nc(SC)[nH+]c(NC)c1[N+](=O)[O-],CNc1nc(SC)nc([NH2+]C)c1[N+](=O)[O-]	CNc1nc(SC)nc(NC)c1[N+](=O)[O-]	mol7142	CNc1nc(SC)nc(NC)c1[N+](=O)[O-]
2.52	IUPAC digitized pKa	1	0	CNc1nc[nH+]c(NC)c1[N+](=O)[O-],CNc1ncnc([NH2+]C)c1[N+](=O)[O-]	CNc1ncnc(NC)c1[N+](=O)[O-]	mol7143	CNc1ncnc(NC)c1[N+](=O)[O-]
2.57	AttenGpKa training set	1	0	CNc1nc[nH+]c(NC)c1[N+](=O)[O-],CNc1ncnc([NH2+]C)c1[N+](=O)[O-]	CNc1ncnc(NC)c1[N+](=O)[O-]	mol7143	CNc1ncnc(NC)c1[N+](=O)[O-]
4.98	IUPAC digitized pKa	1	0	C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1O,C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)[NH+]=C1O	C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-],C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O	mol7146	C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O
8.64	IUPAC digitized pKa	0	-1	C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-],C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O	C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1[O-]	mol7146	C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O
2.19	IUPAC digitized pKa	1	0	CCCCNc1ncc(Br)c[nH+]1,CCCC[NH2+]c1ncc(Br)cn1	CCCCNc1ncc(Br)cn1	mol7147	CCCCNc1ncc(Br)cn1
2.12	IUPAC digitized pKa	1	0	CC(C)(C)Nc1ncc(Br)c[nH+]1,CC(C)(C)[NH2+]c1ncc(Br)cn1	CC(C)(C)Nc1ncc(Br)cn1	mol7148	CC(C)(C)Nc1ncc(Br)cn1
4.44	IUPAC digitized pKa	1	0	CCCCNc1[nH+]cncc1Br,CCCCNc1nc[nH+]cc1Br,CCCC[NH2+]c1ncncc1Br	CCCCNc1ncncc1Br	mol7149	CCCCNc1ncncc1Br
4.64	IUPAC digitized pKa	1	0	CC(C)(C)Nc1[nH+]cncc1Br,CC(C)(C)[NH2+]c1ncncc1Br,CC(C)(C)Nc1nc[nH+]cc1Br	CC(C)(C)Nc1ncncc1Br	mol7150	CC(C)(C)Nc1ncncc1Br
11.17	IUPAC digitized pKa	1	0	Cn1cc(Br)c(C(C)(C)C)nc1=[NH2+],Cn1cc(Br)c(C(C)(C)C)[nH+]c1=N	Cn1cc(Br)c(C(C)(C)C)nc1=N	mol7151	Cn1cc(Br)c(C(C)(C)C)nc1=N
10.28	IUPAC digitized pKa	1	0	Cc1nc(=[NH2+])n(C)cc1Br,Cc1[nH+]c(=N)n(C)cc1Br	Cc1nc(=N)n(C)cc1Br	mol7152	Cc1nc(=N)n(C)cc1Br
11.0	IUPAC digitized pKa	1	0	Cc1nc(=[NH2+])n(C)c(C)c1Br,Cc1[nH+]c(=N)n(C)c(C)c1Br	Cc1nc(=N)n(C)c(C)c1Br	mol7153	Cc1nc(=N)n(C)c(C)c1Br
10.62	IUPAC digitized pKa	1	0	CN=c1[nH+]cc(Br)cn1C,C[NH+]=c1ncc(Br)cn1C	CN=c1ncc(Br)cn1C	mol7154	CN=c1ncc(Br)cn1C
6.47	IUPAC digitized pKa	1	0	CNc1nc([NH+](C)C)ncc1Br,CNc1[nH+]c(N(C)C)ncc1Br,CNc1nc(N(C)C)[nH+]cc1Br,C[NH2+]c1nc(N(C)C)ncc1Br	CNc1nc(N(C)C)ncc1Br	mol7157	CNc1nc(N(C)C)ncc1Br
6.49	AttenGpKa training set	1	0	CNc1nc([NH+](C)C)ncc1Br,CNc1[nH+]c(N(C)C)ncc1Br,CNc1nc(N(C)C)[nH+]cc1Br,C[NH2+]c1nc(N(C)C)ncc1Br	CNc1nc(N(C)C)ncc1Br	mol7157	CNc1nc(N(C)C)ncc1Br
6.1	IUPAC digitized pKa	1	0	CNc1nc(N(C)C)c(Br)c[nH+]1,CNc1ncc(Br)c(N(C)C)[nH+]1,C[NH2+]c1ncc(Br)c(N(C)C)n1,CNc1ncc(Br)c([NH+](C)C)n1	CNc1ncc(Br)c(N(C)C)n1	mol7158	CNc1ncc(Br)c(N(C)C)n1
6.12	AttenGpKa training set	1	0	CNc1nc(N(C)C)c(Br)c[nH+]1,CNc1ncc(Br)c(N(C)C)[nH+]1,C[NH2+]c1ncc(Br)c(N(C)C)n1,CNc1ncc(Br)c([NH+](C)C)n1	CNc1ncc(Br)c(N(C)C)n1	mol7158	CNc1ncc(Br)c(N(C)C)n1
3.52	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)c(Br)c(C)n1,CNc1nc(C)c(Br)c(C)[nH+]1	CNc1nc(C)c(Br)c(C)n1	mol1917	CNc1nc(C)c(Br)c(C)n1
3.57	AttenGpKa training set	1	0	C[NH2+]c1nc(C)c(Br)c(C)n1,CNc1nc(C)c(Br)c(C)[nH+]1	CNc1nc(C)c(Br)c(C)n1	mol1917	CNc1nc(C)c(Br)c(C)n1
-0.42	IUPAC digitized pKa	1	0	CCOc1ncc(Br)c[nH+]1	CCOc1ncc(Br)cn1	mol7160	CCOc1ncc(Br)cn1
-0.72	OCHEM	1	0	CCOc1ncc(Br)c[nH+]1	CCOc1ncc(Br)cn1	mol7160	CCOc1ncc(Br)cn1
-0.419999986886978	QSARToolbox	1	0	CCOc1ncc(Br)c[nH+]1	CCOc1ncc(Br)cn1	mol7160	CCOc1ncc(Br)cn1
10.52	IUPAC digitized pKa	1	0	CCn1cc(Br)cnc1=[NH2+],CCn1cc(Br)c[nH+]c1=N	CCn1cc(Br)cnc1=N	mol7162	CCn1cc(Br)cnc1=N
10.2	IUPAC digitized pKa	1	0	CCn1cc(Br)cnc1=[NH2+],CCn1cc(Br)c[nH+]c1=N	CCn1cc(Br)cnc1=N	mol7162	CCn1cc(Br)cnc1=N
9.89	IUPAC digitized pKa	1	0	CCn1cc(Br)cnc1=[NH2+],CCn1cc(Br)c[nH+]c1=N	CCn1cc(Br)cnc1=N	mol7162	CCn1cc(Br)cnc1=N
7.36	IUPAC digitized pKa	0	-1	Oc1ncc(Br)cn1	[O-]c1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
7.06	OCHEM	0	-1	Oc1ncc(Br)cn1	[O-]c1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
0.439999997615814	QSARToolbox	1	0	Oc1ncc(Br)c[nH+]1	Oc1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
7.3600001335144	QSARToolbox	0	-1	Oc1ncc(Br)cn1	[O-]c1ncc(Br)cn1	mol7164	Oc1ncc(Br)cn1
7.2	IUPAC digitized pKa	0	-1	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	[O-]c1ncncc1Br	mol7165	Oc1ncncc1Br
7.36	OCHEM	0	-1	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	[O-]c1ncncc1Br	mol7165	Oc1ncncc1Br
0.430000007152557	QSARToolbox	1	0	Oc1nc[nH+]cc1Br,Oc1[nH+]cncc1Br	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	mol7165	Oc1ncncc1Br
7.19999980926514	QSARToolbox	0	-1	[O-]c1nc[nH+]cc1Br,Oc1ncncc1Br	[O-]c1ncncc1Br	mol7165	Oc1ncncc1Br
-0.43	IUPAC digitized pKa	1	0	Sc1ncc(Br)c[nH+]1	Sc1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
5.52	IUPAC digitized pKa	0	-1	Sc1ncc(Br)cn1	[S-]c1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
5.22	OCHEM	0	-1	Sc1ncc(Br)cn1	[S-]c1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
-0.430000007152557	QSARToolbox	1	0	Sc1ncc(Br)c[nH+]1	Sc1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
5.51999998092651	QSARToolbox	0	-1	Sc1ncc(Br)cn1	[S-]c1ncc(Br)cn1	mol7167	Sc1ncc(Br)cn1
-0.46	IUPAC digitized pKa	1	0	Sc1nc[nH+]cc1Br,Sc1[nH+]cncc1Br	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	mol7168	Sc1ncncc1Br
5.65	IUPAC digitized pKa	0	-1	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	[S-]c1ncncc1Br	mol7168	Sc1ncncc1Br
-0.46000000834465	QSARToolbox	1	0	Sc1nc[nH+]cc1Br,Sc1[nH+]cncc1Br	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	mol7168	Sc1ncncc1Br
5.65000009536743	QSARToolbox	0	-1	Sc1ncncc1Br,[S-]c1nc[nH+]cc1Br	[S-]c1ncncc1Br	mol7168	Sc1ncncc1Br
-0.77	IUPAC digitized pKa	1	0	COc1ncc(Br)c[nH+]1	COc1ncc(Br)cn1	mol7169	COc1ncc(Br)cn1
-0.769999980926514	QSARToolbox	1	0	COc1ncc(Br)c[nH+]1	COc1ncc(Br)cn1	mol7169	COc1ncc(Br)cn1
2.85	IUPAC digitized pKa	1	0	CNc1ncc(Br)c(C)[nH+]1,C[NH2+]c1ncc(Br)c(C)n1,CNc1nc(C)c(Br)c[nH+]1	CNc1ncc(Br)c(C)n1	mol7171	CNc1ncc(Br)c(C)n1
-0.9	IUPAC digitized pKa	1	0	CSc1ncc(Br)c[nH+]1	CSc1ncc(Br)cn1	mol7172	CSc1ncc(Br)cn1
-0.899999976158142	QSARToolbox	1	0	CSc1ncc(Br)c[nH+]1	CSc1ncc(Br)cn1	mol7172	CSc1ncc(Br)cn1
10.45	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc(Br)cc2)c[nH+]c1=N,Cn1cc(-c2ccc(Br)cc2)cnc1=[NH2+]	Cn1cc(-c2ccc(Br)cc2)cnc1=N	mol7174	Cn1cc(-c2ccc(Br)cc2)cnc1=N
8.56	IUPAC digitized pKa	0	-1	Oc1ncc(-c2ccc(Br)cc2)cn1	[O-]c1ncc(-c2ccc(Br)cc2)cn1	mol7176	Oc1ncc(-c2ccc(Br)cc2)cn1
1.62999999523163	QSARToolbox	1	0	Oc1ncc(-c2ccc(Br)cc2)c[nH+]1	Oc1ncc(-c2ccc(Br)cc2)cn1	mol7176	Oc1ncc(-c2ccc(Br)cc2)cn1
8.5600004196167	QSARToolbox	0	-1	Oc1ncc(-c2ccc(Br)cc2)cn1	[O-]c1ncc(-c2ccc(Br)cc2)cn1	mol7176	Oc1ncc(-c2ccc(Br)cc2)cn1
3.17	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccc(Br)cc2)cn1,CNc1ncc(-c2ccc(Br)cc2)c[nH+]1	CNc1ncc(-c2ccc(Br)cc2)cn1	mol7178	CNc1ncc(-c2ccc(Br)cc2)cn1
4.23	IUPAC digitized pKa	1	0	CC(C)(C)[NH2+]c1ncccn1,CC(C)(C)Nc1nccc[nH+]1	CC(C)(C)Nc1ncccn1	mol7182	CC(C)(C)Nc1ncccn1
6.57	IUPAC digitized pKa	1	0	CC(C)(C)Nc1ccnc[nH+]1,CC(C)(C)[NH2+]c1ccncn1,CC(C)(C)Nc1cc[nH+]cn1	CC(C)(C)Nc1ccncn1	mol7183	CC(C)(C)Nc1ccncn1
5.27	IUPAC digitized pKa	1	0	CCCC[NH2+]c1nc(C)cc(C)n1,CCCCNc1nc(C)cc(C)[nH+]1	CCCCNc1nc(C)cc(C)n1	mol7184	CCCCNc1nc(C)cc(C)n1
7.41	IUPAC digitized pKa	1	0	CCCCNc1cc(C)nc(C)[nH+]1,CCCC[NH2+]c1cc(C)nc(C)n1,CCCCNc1cc(C)[nH+]c(C)n1	CCCCNc1cc(C)nc(C)n1	mol7185	CCCCNc1cc(C)nc(C)n1
5.12	IUPAC digitized pKa	1	0	CC[C@H](C)Nc1nc(C)cc(C)[nH+]1,CC[C@H](C)[NH2+]c1nc(C)cc(C)n1	CC[C@H](C)Nc1nc(C)cc(C)n1	mol7186	CCC(C)Nc1nc(C)cc(C)n1
7.6	IUPAC digitized pKa	1	0	CC[C@@H](C)Nc1cc(C)nc(C)[nH+]1,CC[C@@H](C)Nc1cc(C)[nH+]c(C)n1,CC[C@@H](C)[NH2+]c1cc(C)nc(C)n1	CC[C@@H](C)Nc1cc(C)nc(C)n1	mol7187	CCC(C)Nc1cc(C)nc(C)n1
5.72	IUPAC digitized pKa	1	0	Cc1cc(C)nc([NH2+]C(C)(C)C)n1,Cc1cc(C)[nH+]c(NC(C)(C)C)n1	Cc1cc(C)nc(NC(C)(C)C)n1	mol7188	Cc1cc(C)nc(NC(C)(C)C)n1
7.86	IUPAC digitized pKa	1	0	Cc1cc(NC(C)(C)C)[nH+]c(C)n1,Cc1cc(NC(C)(C)C)nc(C)[nH+]1,Cc1cc([NH2+]C(C)(C)C)nc(C)n1	Cc1cc(NC(C)(C)C)nc(C)n1	mol7189	Cc1cc(NC(C)(C)C)nc(C)n1
4.66	IUPAC digitized pKa	1	0	CCCCNc1nccc(C)[nH+]1,CCCCNc1nc(C)cc[nH+]1,CCCC[NH2+]c1nccc(C)n1	CCCCNc1nccc(C)n1	mol7190	CCCCNc1nccc(C)n1
2.55	IUPAC digitized pKa	1	0	CC(C)(C)Nc1nc[nH+]cc1[N+](=O)[O-],CC(C)(C)Nc1[nH+]cncc1[N+](=O)[O-],CC(C)(C)[NH2+]c1ncncc1[N+](=O)[O-]	CC(C)(C)Nc1ncncc1[N+](=O)[O-]	mol7193	CC(C)(C)Nc1ncncc1[N+](=O)[O-]
8.3	IUPAC digitized pKa	0	-1	CCCCc1nc([O-])cc(Cl)[nH+]1,CCCCc1nc(O)cc(Cl)n1	CCCCc1nc([O-])cc(Cl)n1	mol7194	CCCCc1nc(O)cc(Cl)n1
8.07	IUPAC digitized pKa	0	-1	CCCCc1c(O)ncnc1Cl,CCCCc1c([O-])nc[nH+]c1Cl	CCCCc1c([O-])ncnc1Cl	mol7195	CCCCc1c(O)ncnc1Cl
11.64	IUPAC digitized pKa	1	0	Cn1ccc(C(C)(C)C)nc1=[NH2+],Cn1ccc(C(C)(C)C)[nH+]c1=N	Cn1ccc(C(C)(C)C)nc1=N	mol7196	Cn1ccc(C(C)(C)C)nc1=N
11.9	IUPAC digitized pKa	1	0	CCCCn1ccc[nH+]c1=NC,CCCCn1cccnc1=[NH+]C	CCCCn1cccnc1=NC	mol7197	CCCCn1cccnc1=NC
2.9	IUPAC digitized pKa	1	0	Cn1ccc(C(C)(C)C)[nH+]c1=O	Cn1ccc(C(C)(C)C)nc1=O	mol7198	Cn1ccc(C(C)(C)C)nc1=O
2.71	IUPAC digitized pKa	1	0	CCCCn1ccc[nH+]c1=O	CCCCn1cccnc1=O	mol7199	CCCCn1cccnc1=O
2.95	IUPAC digitized pKa	1	0	CC[C@@H](C)n1ccc[nH+]c1=O	CC[C@@H](C)n1cccnc1=O	mol7200	CCC(C)n1cccnc1=O
3.53	IUPAC digitized pKa	1	0	CC(C)(C)n1ccc[nH+]c1=O	CC(C)(C)n1cccnc1=O	mol7201	CC(C)(C)n1cccnc1=O
6.26	IUPAC digitized pKa	0	-1	CCCCc1c(O)ncnc1O,CCCCc1c([O-])nc[nH+]c1O	CCCCc1c([O-])ncnc1O	mol7202	CCCCc1c(O)ncnc1O
-0.540000021457672	QSARToolbox	1	0	CCCCc1c(O)nc[nH+]c1O	CCCCc1c(O)ncnc1O,CCCCc1c([O-])nc[nH+]c1O	mol7202	CCCCc1c(O)ncnc1O
6.26000022888184	QSARToolbox	0	-1	CCCCc1c(O)ncnc1O,CCCCc1c([O-])nc[nH+]c1O	CCCCc1c([O-])ncnc1O	mol7202	CCCCc1c(O)ncnc1O
2.78	IUPAC digitized pKa	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
10.29	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccnc(O)n1	CC(C)(C)c1ccnc([O-])n1	mol7203	CC(C)(C)c1ccnc(O)n1
2.77999997138977	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
1.28999996185303	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(O)n1,CC(C)(C)c1ccnc(O)[nH+]1	CC(C)(C)c1ccnc(O)n1	mol7203	CC(C)(C)c1ccnc(O)n1
5.3	IUPAC digitized pKa	0	-1	CCCCc1nc(O)cc(S)n1,CCCCc1nc([S-])cc(O)[nH+]1,CCCCc1nc([O-])cc(S)[nH+]1	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	mol7204	CCCCc1nc(O)cc(S)n1
12.02	IUPAC digitized pKa	-1	-2	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	CCCCc1nc([O-])cc([S-])n1	mol7204	CCCCc1nc(O)cc(S)n1
-1.16999995708466	QSARToolbox	2	1	CCCCc1[nH+]c(O)cc(S)[nH+]1	CCCCc1nc(S)cc(O)[nH+]1,CCCCc1nc(O)cc(S)[nH+]1	mol7204	CCCCc1nc(O)cc(S)n1
5.30000019073486	QSARToolbox	0	-1	CCCCc1nc(O)cc(S)n1,CCCCc1nc([S-])cc(O)[nH+]1,CCCCc1nc([O-])cc(S)[nH+]1	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	mol7204	CCCCc1nc(O)cc(S)n1
12.1999998092651	QSARToolbox	-1	-2	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	CCCCc1nc([O-])cc([S-])n1	mol7204	CCCCc1nc(O)cc(S)n1
5.14	IUPAC digitized pKa	0	-1	CCCCc1c([S-])nc[nH+]c1O,CCCCc1c([O-])nc[nH+]c1S,CCCCc1c(O)ncnc1S	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	mol7205	CCCCc1c(O)ncnc1S
11.96	IUPAC digitized pKa	-1	-2	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	CCCCc1c([O-])ncnc1[S-]	mol7205	CCCCc1c(O)ncnc1S
-1.79999995231628	QSARToolbox	1	0	CCCCc1c(S)nc[nH+]c1O,CCCCc1c(O)nc[nH+]c1S	CCCCc1c([S-])nc[nH+]c1O,CCCCc1c([O-])nc[nH+]c1S,CCCCc1c(O)ncnc1S	mol7205	CCCCc1c(O)ncnc1S
5.1399998664856	QSARToolbox	0	-1	CCCCc1c([S-])nc[nH+]c1O,CCCCc1c([O-])nc[nH+]c1S,CCCCc1c(O)ncnc1S	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	mol7205	CCCCc1c(O)ncnc1S
11.960000038147	QSARToolbox	-1	-2	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	CCCCc1c([O-])ncnc1[S-]	mol7205	CCCCc1c(O)ncnc1S
9.44	IUPAC digitized pKa	0	-1	CCCCc1nc([O-])cc(SC)[nH+]1,CCCCc1nc(O)cc(SC)n1	CCCCc1nc([O-])cc(SC)n1	mol7206	CCCCc1nc(O)cc(SC)n1
0.479999989271164	QSARToolbox	1	0	CCCCc1nc(SC)cc(O)[nH+]1,CCCCc1nc(O)cc(SC)[nH+]1	CCCCc1nc([O-])cc(SC)[nH+]1,CCCCc1nc(O)cc(SC)n1	mol7206	CCCCc1nc(O)cc(SC)n1
9.4399995803833	QSARToolbox	0	-1	CCCCc1nc([O-])cc(SC)[nH+]1,CCCCc1nc(O)cc(SC)n1	CCCCc1nc([O-])cc(SC)n1	mol7206	CCCCc1nc(O)cc(SC)n1
9.29	IUPAC digitized pKa	0	-1	CCCCc1c(O)ncnc1SC,CCCCc1c([O-])nc[nH+]c1SC	CCCCc1c([O-])ncnc1SC	mol7207	CCCCc1c(O)ncnc1SC
0.400000005960465	QSARToolbox	1	0	CCCCc1c(O)nc[nH+]c1SC,CCCCc1c(SC)nc[nH+]c1O	CCCCc1c(O)ncnc1SC,CCCCc1c([O-])nc[nH+]c1SC	mol7207	CCCCc1c(O)ncnc1SC
9.28999996185303	QSARToolbox	0	-1	CCCCc1c(O)ncnc1SC,CCCCc1c([O-])nc[nH+]c1SC	CCCCc1c([O-])ncnc1SC	mol7207	CCCCc1c(O)ncnc1SC
12.17	IUPAC digitized pKa	1	0	CCCC[NH+]=c1ncccn1C,CCCCN=c1[nH+]cccn1C	CCCCN=c1ncccn1C	mol7208	CCCCN=c1ncccn1C
9.5	IUPAC digitized pKa	1	0	Cc1[nH+]c(=N)n(C)cc1C(N)=O,Cc1nc(=[NH2+])n(C)cc1C(N)=O	Cc1nc(=N)n(C)cc1C(N)=O	mol7210	Cc1nc(=N)n(C)cc1C(N)=O
9.08	IUPAC digitized pKa	1	0	Cn1cc(C(N)=O)c[nH+]c1=N,Cn1cc(C(N)=O)cnc1=[NH2+]	Cn1cc(C(N)=O)cnc1=N	mol7211	Cn1cc(C(N)=O)cnc1=N
5.93	IUPAC digitized pKa	1	0	Cc1nc(N(C)C)c(C(N)=O)c[nH+]1,Cc1ncc(C(N)=O)c([NH+](C)C)n1,Cc1ncc(C(N)=O)c(N(C)C)[nH+]1	Cc1ncc(C(N)=O)c(N(C)C)n1	mol7213	Cc1ncc(C(N)=O)c(N(C)C)n1
3.57	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)c(C(N)=O)c(C)n1,CNc1nc(C)c(C(N)=O)c(C)[nH+]1	CNc1nc(C)c(C(N)=O)c(C)n1	mol7214	CNc1nc(C)c(C(N)=O)c(C)n1
2.84	IUPAC digitized pKa	1	0	CNc1ncc(C(N)=O)c(C)[nH+]1,CNc1nc(C)c(C(N)=O)c[nH+]1,C[NH2+]c1ncc(C(N)=O)c(C)n1	CNc1ncc(C(N)=O)c(C)n1	mol7215	CNc1ncc(C(N)=O)c(C)n1
2.4	IUPAC digitized pKa	1	0	Cc1cc(C)n(OCC(=O)O)c(=O)[nH+]1	Cc1cc(C)n(OCC(=O)[O-])c(=O)[nH+]1,Cc1cc(C)n(OCC(=O)O)c(=O)n1	mol7217	Cc1cc(C)n(OCC(=O)O)c(=O)n1
3.0	IUPAC digitized pKa	0	-1	Cc1cc(C)n(OCC(=O)[O-])c(=O)[nH+]1,Cc1cc(C)n(OCC(=O)O)c(=O)n1	Cc1cc(C)n(OCC(=O)[O-])c(=O)n1	mol7217	Cc1cc(C)n(OCC(=O)O)c(=O)n1
3.64	IUPAC digitized pKa	1	0	CN(C)c1nc(Cl)cc([NH+](C)C)n1,CN(C)c1cc(Cl)nc([NH+](C)C)n1,CN(C)c1cc(Cl)nc(N(C)C)[nH+]1,CN(C)c1cc(Cl)[nH+]c(N(C)C)n1	CN(C)c1cc(Cl)nc(N(C)C)n1	mol7218	CN(C)c1cc(Cl)nc(N(C)C)n1
3.69	AttenGpKa training set	1	0	CN(C)c1nc(Cl)cc([NH+](C)C)n1,CN(C)c1cc(Cl)nc([NH+](C)C)n1,CN(C)c1cc(Cl)nc(N(C)C)[nH+]1,CN(C)c1cc(Cl)[nH+]c(N(C)C)n1	CN(C)c1cc(Cl)nc(N(C)C)n1	mol7218	CN(C)c1cc(Cl)nc(N(C)C)n1
3.7	IUPAC digitized pKa	1	0	OCCN(CCO)c1ccnc(Cl)[nH+]1,OCC[NH+](CCO)c1ccnc(Cl)n1,OCCN(CCO)c1cc[nH+]c(Cl)n1	OCCN(CCO)c1ccnc(Cl)n1	mol7219	OCCN(CCO)c1ccnc(Cl)n1
4.04	IUPAC digitized pKa	1	0	CNc1cc(Cl)[nH+]c(NC)n1,CNc1cc(Cl)nc(NC)[nH+]1,CNc1cc(Cl)nc([NH2+]C)n1,CNc1nc(Cl)cc([NH2+]C)n1	CNc1cc(Cl)nc(NC)n1	mol7220	CNc1cc(Cl)nc(NC)n1
4.06	AttenGpKa training set	1	0	CNc1cc(Cl)[nH+]c(NC)n1,CNc1cc(Cl)nc(NC)[nH+]1,CNc1cc(Cl)nc([NH2+]C)n1,CNc1nc(Cl)cc([NH2+]C)n1	CNc1cc(Cl)nc(NC)n1	mol7220	CNc1cc(Cl)nc(NC)n1
10.19	IUPAC digitized pKa	1	0	Cn1cc(Cl)cnc1=[NH2+],Cn1cc(Cl)c[nH+]c1=N	Cn1cc(Cl)cnc1=N	mol7221	Cn1cc(Cl)cnc1=N
12.17	IUPAC digitized pKa	1	0	CNc1cc(Cl)n(C)c(=[NH2+])n1,C[NH2+]c1cc(Cl)n(C)c(=N)n1,CNc1cc(Cl)n(C)c(=N)[nH+]1	CNc1cc(Cl)n(C)c(=N)n1	mol7222	CNc1cc(Cl)n(C)c(=N)n1
12.88	IUPAC digitized pKa	1	0	CNc1nc(=[NH2+])cc(Cl)n1C,CNc1[nH+]c(=N)cc(Cl)n1C,C[NH2+]c1nc(=N)cc(Cl)n1C	CNc1nc(=N)cc(Cl)n1C	mol7223	CNc1nc(=N)cc(Cl)n1C
11.01	IUPAC digitized pKa	1	0	Cc1nc(=[NH2+])n(C)c(C)c1Cl,Cc1[nH+]c(=N)n(C)c(C)c1Cl	Cc1nc(=N)n(C)c(C)c1Cl	mol7224	Cc1nc(=N)n(C)c(C)c1Cl
-0.68	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(Cl)n1	Cc1cc(C)nc(Cl)n1	mol7225	Cc1cc(C)nc(Cl)n1
-0.680000007152557	QSARToolbox	1	0	Cc1cc(C)[nH+]c(Cl)n1	Cc1cc(C)nc(Cl)n1	mol7225	Cc1cc(C)nc(Cl)n1
12.72	IUPAC digitized pKa	1	0	Cn1c(Cl)cc([NH+](C)C)nc1=N,CN(C)c1cc(Cl)n(C)c(=[NH2+])n1,CN(C)c1cc(Cl)n(C)c(=N)[nH+]1	CN(C)c1cc(Cl)n(C)c(=N)n1	mol7226	CN(C)c1cc(Cl)n(C)c(=N)n1
3.98	IUPAC digitized pKa	1	0	C[NH2+]c1cc(Cl)nc(N(C)C)n1,CNc1cc(Cl)nc(N(C)C)[nH+]1,CNc1cc(Cl)[nH+]c(N(C)C)n1,CNc1cc(Cl)nc([NH+](C)C)n1	CNc1cc(Cl)nc(N(C)C)n1	mol7227	CNc1cc(Cl)nc(N(C)C)n1
4.0	AttenGpKa training set	1	0	C[NH2+]c1cc(Cl)nc(N(C)C)n1,CNc1cc(Cl)nc(N(C)C)[nH+]1,CNc1cc(Cl)[nH+]c(N(C)C)n1,CNc1cc(Cl)nc([NH+](C)C)n1	CNc1cc(Cl)nc(N(C)C)n1	mol7227	CNc1cc(Cl)nc(N(C)C)n1
3.98	IUPAC digitized pKa	1	0	C[NH2+]c1nc(Cl)cc(N(C)C)n1,CNc1nc(Cl)cc(N(C)C)[nH+]1,CNc1nc(Cl)cc([NH+](C)C)n1,CNc1nc(N(C)C)cc(Cl)[nH+]1	CNc1nc(Cl)cc(N(C)C)n1	mol7228	CNc1nc(Cl)cc(N(C)C)n1
4.03	AttenGpKa training set	1	0	C[NH2+]c1nc(Cl)cc(N(C)C)n1,CNc1nc(Cl)cc(N(C)C)[nH+]1,CNc1nc(Cl)cc([NH+](C)C)n1,CNc1nc(N(C)C)cc(Cl)[nH+]1	CNc1nc(Cl)cc(N(C)C)n1	mol7228	CNc1nc(Cl)cc(N(C)C)n1
-0.34	IUPAC digitized pKa	1	0	CCCc1c(C)nc(Cl)[nH+]c1C	CCCc1c(C)nc(Cl)nc1C	mol7229	CCCc1c(C)nc(Cl)nc1C
-0.340000003576279	QSARToolbox	1	0	CCCc1c(C)nc(Cl)[nH+]c1C	CCCc1c(C)nc(Cl)nc1C	mol7229	CCCc1c(C)nc(Cl)nc1C
-0.91	IUPAC digitized pKa	1	0	CC(C)c1c(O)nc[nH+]c1Cl,CC(C)c1c(Cl)nc[nH+]c1O	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
8.13	IUPAC digitized pKa	0	-1	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	CC(C)c1c([O-])ncnc1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
-0.910000026226044	QSARToolbox	1	0	CC(C)c1c(O)nc[nH+]c1Cl,CC(C)c1c(Cl)nc[nH+]c1O	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
8.13000011444092	QSARToolbox	0	-1	CC(C)c1c(O)ncnc1Cl,CC(C)c1c([O-])nc[nH+]c1Cl	CC(C)c1c([O-])ncnc1Cl	mol7230	CC(C)c1c(O)ncnc1Cl
7.79	IUPAC digitized pKa	0	-1	Cc1c(O)ncnc1Cl,Cc1c([O-])nc[nH+]c1Cl	Cc1c([O-])ncnc1Cl	mol7231	Cc1c(O)ncnc1Cl
-1.11000001430511	QSARToolbox	1	0	Cc1c(Cl)nc[nH+]c1O,Cc1c(O)nc[nH+]c1Cl	Cc1c(O)ncnc1Cl,Cc1c([O-])nc[nH+]c1Cl	mol7231	Cc1c(O)ncnc1Cl
7.78999996185303	QSARToolbox	0	-1	Cc1c(O)ncnc1Cl,Cc1c([O-])nc[nH+]c1Cl	Cc1c([O-])ncnc1Cl	mol7231	Cc1c(O)ncnc1Cl
11.08	IUPAC digitized pKa	1	0	C[C@@](O)(C1=[NH+]CCCN1)c1ccccc1Cl	C[C@@](O)(C1=NCCCN1)c1ccccc1Cl	mol7232	CC(O)(C1=NCCCN1)c1ccccc1Cl
12.04	IUPAC digitized pKa	0	-1	C[C@@](O)(C1=NCCCN1)c1ccccc1Cl	C[C@@](O)(C1=NCCC[N-]1)c1ccccc1Cl,C[C@@]([O-])(C1=NCCCN1)c1ccccc1Cl	mol7232	CC(O)(C1=NCCCN1)c1ccccc1Cl
10.45	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc(Cl)cc2)cnc1=[NH2+],Cn1cc(-c2ccc(Cl)cc2)c[nH+]c1=N	Cn1cc(-c2ccc(Cl)cc2)cnc1=N	mol7234	Cn1cc(-c2ccc(Cl)cc2)cnc1=N
8.57	IUPAC digitized pKa	0	-1	Oc1ncc(-c2ccc(Cl)cc2)cn1	[O-]c1ncc(-c2ccc(Cl)cc2)cn1	mol7236	Oc1ncc(-c2ccc(Cl)cc2)cn1
1.62000000476837	QSARToolbox	1	0	Oc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Oc1ncc(-c2ccc(Cl)cc2)cn1	mol7236	Oc1ncc(-c2ccc(Cl)cc2)cn1
8.56999969482422	QSARToolbox	0	-1	Oc1ncc(-c2ccc(Cl)cc2)cn1	[O-]c1ncc(-c2ccc(Cl)cc2)cn1	mol7236	Oc1ncc(-c2ccc(Cl)cc2)cn1
3.26	IUPAC digitized pKa	1	0	CNc1ncc(-c2ccc(Cl)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(Cl)cc2)cn1	CNc1ncc(-c2ccc(Cl)cc2)cn1	mol7238	CNc1ncc(-c2ccc(Cl)cc2)cn1
9.37	IUPAC digitized pKa	1	0	CN=c1[nH+]c(C)c(C#N)c(C)n1C,C[NH+]=c1nc(C)c(C#N)c(C)n1C	CN=c1nc(C)c(C#N)c(C)n1C	mol7239	CN=c1nc(C)c(C#N)c(C)n1C
4.37	IUPAC digitized pKa	1	0	Cc1ncc(C#N)c([NH+](C)C)n1,Cc1ncc(C#N)c(N(C)C)[nH+]1,Cc1nc(N(C)C)c(C#N)c[nH+]1	Cc1ncc(C#N)c(N(C)C)n1	mol7240	Cc1ncc(C#N)c(N(C)C)n1
9.92	IUPAC digitized pKa	0	-1	CNc1ncnc([O-])c1[NH2+]CC#N,CNc1ncnc(O)c1NCC#N,CNc1[nH+]cnc([O-])c1NCC#N,C[NH2+]c1ncnc([O-])c1NCC#N	CNc1ncnc([O-])c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N
9.9	AttenGpKa training set	0	-1	CNc1ncnc([O-])c1[NH2+]CC#N,CNc1ncnc(O)c1NCC#N,CNc1[nH+]cnc([O-])c1NCC#N,C[NH2+]c1ncnc([O-])c1NCC#N	CNc1ncnc([O-])c1NCC#N	mol7243	CNc1ncnc(O)c1NCC#N
0.66	AttenGpKa training set	2	1	CNc1[nH+]c[nH+]c(O)c1NCC#N,C[NH2+]c1nc[nH+]c(O)c1NCC#N,CNc1nc[nH+]c(O)c1[NH2+]CC#N,C[NH2+]c1[nH+]cnc(O)c1NCC#N,C[NH2+]c1[nH+]cnc([O-])c1[NH2+]CC#N,CNc1[nH+]cnc(O)c1[NH2+]CC#N,C[NH2+]c1ncnc(O)c1[NH2+]CC#N	CNc1[nH+]cnc([O-])c1[NH2+]CC#N,CNc1ncnc(O)c1[NH2+]CC#N,CNc1nc[nH+]c(O)c1NCC#N,C[NH2+]c1ncnc(O)c1NCC#N,CNc1[nH+]cnc(O)c1NCC#N,C[NH2+]c1[nH+]cnc([O-])c1NCC#N,C[NH2+]c1ncnc([O-])c1[NH2+]CC#N	mol7243	CNc1ncnc(O)c1NCC#N
5.75	IUPAC digitized pKa	1	0	CN1C(=O)N(CC[NH+]2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O	CN1C(=O)N(CCN2CCOCC2)C(=O)[C@](C)(C2=CCCCC2)C1=O	mol7244	CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O
4.04	IUPAC digitized pKa	1	0	c1cnc(NC2CCCCC2)[nH+]c1,c1cnc([NH2+]C2CCCCC2)nc1	c1cnc(NC2CCCCC2)nc1	mol7245	c1cnc(NC2CCCCC2)nc1
4.63	IUPAC digitized pKa	1	0	Nc1nc(N)c(C(=O)c2ccccc2)c[nH+]1,Nc1ncc(C(=O)c2ccccc2)c(N)[nH+]1,Nc1ncc(C(=O)c2ccccc2)c([NH3+])n1,Nc1nc([NH3+])ncc1C(=O)c1ccccc1	Nc1ncc(C(=O)c2ccccc2)c(N)n1	mol7246	Nc1ncc(C(=O)c2ccccc2)c(N)n1
7.27	IUPAC digitized pKa	1	0	Nc1nc(N)c(Cc2ccccc2)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccccc1,Nc1ncc(Cc2ccccc2)c(N)[nH+]1,Nc1ncc(Cc2ccccc2)c([NH3+])n1	Nc1ncc(Cc2ccccc2)c(N)n1	mol7247	Nc1ncc(Cc2ccccc2)c(N)n1
7.26999998092651	QSARToolbox	1	0	Nc1nc(N)c(Cc2ccccc2)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccccc1,Nc1ncc(Cc2ccccc2)c(N)[nH+]1,Nc1ncc(Cc2ccccc2)c([NH3+])n1	Nc1ncc(Cc2ccccc2)c(N)n1	mol7247	Nc1ncc(Cc2ccccc2)c(N)n1
1.21	IUPAC digitized pKa	3	2	NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@](N)([NH2+]Cc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1,NC1=[NH+]C[C@@]([NH3+])(NCc2ccccc2)C(O)=[NH+]1	NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C([O-])=N1,NC1=[NH+]C[C@@](N)([NH2+]Cc2ccccc2)C(O)=N1,NC1=[NH+]C[C@@]([NH3+])(NCc2ccccc2)C(O)=N1,NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1,NC1=NC[C@@](N)([NH2+]Cc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@](N)(NCc2ccccc2)C(O)=[NH+]1,NC1=NC[C@@]([NH3+])(NCc2ccccc2)C(O)=[NH+]1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1
5.14	IUPAC digitized pKa	2	1	NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C([O-])=N1,NC1=[NH+]C[C@@](N)([NH2+]Cc2ccccc2)C(O)=N1,NC1=[NH+]C[C@@]([NH3+])(NCc2ccccc2)C(O)=N1,NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1,NC1=NC[C@@](N)([NH2+]Cc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@](N)(NCc2ccccc2)C(O)=[NH+]1,NC1=NC[C@@]([NH3+])(NCc2ccccc2)C(O)=[NH+]1	NC1=NC[C@@](N)([NH2+]Cc2ccccc2)C(O)=N1,NC1=NC[C@@](N)(NCc2ccccc2)C(O)=[NH+]1,NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C([O-])=N1,NC1=[NH+]C[C@@](N)(NCc2ccccc2)C(O)=N1,NC1=[NH+]C[C@@]([NH3+])(NCc2ccccc2)C([O-])=N1,NC1=[NH+]C[C@@](N)([NH2+]Cc2ccccc2)C([O-])=N1,NC1=NC[C@@]([NH3+])(NCc2ccccc2)C(O)=N1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1
10.89	IUPAC digitized pKa	0	-1	NC1=NC[C@@]([NH3+])(NCc2ccccc2)C([O-])=N1,NC1=[NH+]C[C@@](N)(NCc2ccccc2)C([O-])=N1,NC1=NC[C@@](N)([NH2+]Cc2ccccc2)C([O-])=N1,NC1=NC[C@@](N)(NCc2ccccc2)C(O)=N1	NC1=NC[C@@](N)(NCc2ccccc2)C([O-])=N1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1
7.62	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(N)c1Cc1ccccc1,Cc1[nH+]c(N)nc(N)c1Cc1ccccc1,Cc1nc(N)nc([NH3+])c1Cc1ccccc1,Cc1nc([NH3+])nc(N)c1Cc1ccccc1	Cc1nc(N)nc(N)c1Cc1ccccc1	mol7249	Cc1nc(N)nc(N)c1Cc1ccccc1
5.58	IUPAC digitized pKa	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.6	IUPAC digitized pKa	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.59	OCHEM	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.57999992370606	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
5.59999990463257	QSARToolbox	1	0	Nc1ncc(Br)c(N)[nH+]1,Nc1nc(N)c(Br)c[nH+]1,Nc1nc([NH3+])ncc1Br,Nc1ncc(Br)c([NH3+])n1	Nc1ncc(Br)c(N)n1	mol7250	Nc1ncc(Br)c(N)n1
4.98	IUPAC digitized pKa	1	0	Nc1nc([NH3+])cc([SH]=CC(=O)c2ccc(Br)cc2)n1,Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc([NH3+])n1,Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)[nH+]c(N)n1,Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)[nH+]1	Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1	mol7251	Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1
4.48	IUPAC digitized pKa	1	0	COc1cc(C(=O)c2c[nH+]c(N)nc2N)cc(Br)c1OC,COc1cc(C(=O)c2cnc(N)nc2[NH3+])cc(Br)c1OC,COc1cc(C(=O)c2cnc(N)[nH+]c2N)cc(Br)c1OC,COc1cc(C(=O)c2cnc([NH3+])nc2N)cc(Br)c1OC	COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC	mol7252	COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC
6.7	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccccc2Br)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1ccccc1Br,Nc1nc(N)c(-c2ccccc2Br)c[nH+]1,Nc1ncc(-c2ccccc2Br)c([NH3+])n1	Nc1ncc(-c2ccccc2Br)c(N)n1	mol7253	Nc1ncc(-c2ccccc2Br)c(N)n1
4.9	IUPAC digitized pKa	1	0	NC(=O)c1cc(N)nc(N)[nH+]1,NC(=O)c1cc([NH3+])nc(N)n1,NC(=O)c1cc(N)[nH+]c(N)n1,NC(=O)c1cc(N)nc([NH3+])n1	NC(=O)c1cc(N)nc(N)n1	mol7254	NC(=O)c1cc(N)nc(N)n1
2.94	IUPAC digitized pKa	1	0	Nc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Nc1nc([NH3+])ncc1C(=O)O,Nc1nc([NH3+])[nH+]cc1C(=O)[O-],Nc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Nc1ncc(C(=O)[O-])c([NH3+])[nH+]1,[NH3+]c1ncc(C(=O)[O-])c([NH3+])n1,Nc1nc(N)c(C(=O)O)c[nH+]1,Nc1[nH+]c([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)[nH+]1,Nc1ncc(C(=O)O)c([NH3+])n1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.79	IUPAC digitized pKa	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.8	OCHEM	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
2.94000005722046	QSARToolbox	1	0	Nc1[nH+]cc(C(=O)[O-])c(N)[nH+]1,Nc1nc([NH3+])ncc1C(=O)O,Nc1nc([NH3+])[nH+]cc1C(=O)[O-],Nc1nc([NH3+])c(C(=O)[O-])c[nH+]1,Nc1ncc(C(=O)[O-])c([NH3+])[nH+]1,[NH3+]c1ncc(C(=O)[O-])c([NH3+])n1,Nc1nc(N)c(C(=O)O)c[nH+]1,Nc1[nH+]c([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)[nH+]1,Nc1ncc(C(=O)O)c([NH3+])n1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
6.78999996185303	QSARToolbox	0	-1	Nc1ncc(C(=O)[O-])c([NH3+])n1,Nc1ncc(C(=O)[O-])c(N)[nH+]1,Nc1nc(N)c(C(=O)[O-])c[nH+]1,Nc1nc([NH3+])ncc1C(=O)[O-],Nc1ncc(C(=O)O)c(N)n1	Nc1ncc(C(=O)[O-])c(N)n1	mol7255	Nc1ncc(C(=O)O)c(N)n1
1.49	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.19	IUPAC digitized pKa	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.35	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.79	IUPAC digitized pKa	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.2	OCHEM	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.49000000953674	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
1.35000002384186	QSARToolbox	1	0	Nc1[nH+]cnc(C(=O)O)c1N,Nc1nc[nH+]c(C(=O)[O-])c1[NH3+],Nc1[nH+]cnc(C(=O)[O-])c1[NH3+],Nc1ncnc(C(=O)O)c1[NH3+],Nc1nc[nH+]c(C(=O)O)c1N,Nc1c([NH3+])nc[nH+]c1C(=O)[O-],Nc1[nH+]c[nH+]c(C(=O)[O-])c1N,Nc1c([NH3+])ncnc1C(=O)O,[NH3+]c1ncnc(C(=O)[O-])c1[NH3+],Nc1c(C(=O)[O-])nc[nH+]c1[NH3+]	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.19000005722046	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
7.78999996185303	QSARToolbox	0	-1	Nc1ncnc(C(=O)O)c1N,Nc1ncnc(C(=O)[O-])c1[NH3+],Nc1c([NH3+])ncnc1C(=O)[O-],Nc1nc[nH+]c(C(=O)[O-])c1N,Nc1[nH+]cnc(C(=O)[O-])c1N	Nc1ncnc(C(=O)[O-])c1N	mol7256	Nc1ncnc(C(=O)O)c1N
5.52	IUPAC digitized pKa	1	0	Nc1nc([NH3+])ncc1Cl,Nc1ncc(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c[nH+]1,Nc1ncc(Cl)c(N)[nH+]1	Nc1ncc(Cl)c(N)n1	mol7257	Nc1ncc(Cl)c(N)n1
5.51999998092651	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Cl,Nc1ncc(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c[nH+]1,Nc1ncc(Cl)c(N)[nH+]1	Nc1ncc(Cl)c(N)n1	mol7257	Nc1ncc(Cl)c(N)n1
4.58	IUPAC digitized pKa	1	0	Nc1ncc(C(=O)c2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1C(=O)c1ccc(Cl)cc1,Nc1nc(N)c(C(=O)c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)[nH+]1	Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1	mol7258	Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1
7.17	IUPAC digitized pKa	1	0	Nc1ncc(Cc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Cc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Cc1ccc(Cl)cc1	Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1	mol7259	Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1
7.71	IUPAC digitized pKa	1	0	CCc1[nH+]c(N)nc(N)c1Cc1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1Cc1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1Cc1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1Cc1ccc(Cl)cc1	CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1	mol7260	CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1
7.58	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(N)c1Cc1ccc(Cl)cc1,Cc1nc([NH3+])nc(N)c1Cc1ccc(Cl)cc1,Cc1[nH+]c(N)nc(N)c1Cc1ccc(Cl)cc1,Cc1nc(N)nc([NH3+])c1Cc1ccc(Cl)cc1	Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1	mol7261	Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1
7.71	IUPAC digitized pKa	1	0	CCCc1nc(N)nc([NH3+])c1Cc1ccc(Cl)cc1,CCCc1nc([NH3+])nc(N)c1Cc1ccc(Cl)cc1,CCCc1[nH+]c(N)nc(N)c1Cc1ccc(Cl)cc1,CCCc1nc(N)[nH+]c(N)c1Cc1ccc(Cl)cc1	CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1	mol7262	CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1
6.16	IUPAC digitized pKa	1	0	Nc1ncc(Oc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1Oc1ccc(Cl)cc1,Nc1nc(N)c(Oc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Oc2ccc(Cl)cc2)c([NH3+])n1	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1	mol7263	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1
6.15999984741211	QSARToolbox	1	0	Nc1ncc(Oc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1Oc1ccc(Cl)cc1,Nc1nc(N)c(Oc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Oc2ccc(Cl)cc2)c([NH3+])n1	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1	mol7263	Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1
6.7	IUPAC digitized pKa	1	0	Nc1ncc(-c2cccc(Cl)c2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1cccc(Cl)c1,Nc1ncc(-c2cccc(Cl)c2)c([NH3+])n1,Nc1nc(N)c(-c2cccc(Cl)c2)c[nH+]1	Nc1ncc(-c2cccc(Cl)c2)c(N)n1	mol7264	Nc1ncc(-c2cccc(Cl)c2)c(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1ncc(-c2cccc(Cl)c2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1cccc(Cl)c1,Nc1ncc(-c2cccc(Cl)c2)c([NH3+])n1,Nc1nc(N)c(-c2cccc(Cl)c2)c[nH+]1	Nc1ncc(-c2cccc(Cl)c2)c(N)n1	mol7264	Nc1ncc(-c2cccc(Cl)c2)c(N)n1
6.79	IUPAC digitized pKa	1	0	Nc1nc([NH3+])ncc1-c1ccc(Cl)cc1,Nc1ncc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1	mol7265	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
6.78999996185303	QSARToolbox	1	0	Nc1nc([NH3+])ncc1-c1ccc(Cl)cc1,Nc1ncc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1	mol7265	Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
3.06	IUPAC digitized pKa	1	0	Nc1[nH+]c([NH3+])nc([O-])c1-c1ccc(Cl)cc1,Nc1nc([O-])c(-c2ccc(Cl)cc2)c([NH3+])[nH+]1,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)[nH+]1,Nc1nc([NH3+])c(-c2ccc(Cl)cc2)c(O)n1,[NH3+]c1nc([NH3+])c(-c2ccc(Cl)cc2)c([O-])n1,Nc1nc(O)c(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nc(O)c1-c1ccc(Cl)cc1	Nc1nc([NH3+])nc([O-])c1-c1ccc(Cl)cc1,Nc1nc([NH3+])c(-c2ccc(Cl)cc2)c([O-])n1,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,Nc1nc([O-])c(-c2ccc(Cl)cc2)c(N)[nH+]1	mol7267	Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1
10.8	IUPAC digitized pKa	0	-1	Nc1nc([NH3+])nc([O-])c1-c1ccc(Cl)cc1,Nc1nc([NH3+])c(-c2ccc(Cl)cc2)c([O-])n1,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,Nc1nc([O-])c(-c2ccc(Cl)cc2)c(N)[nH+]1	Nc1nc(N)c(-c2ccc(Cl)cc2)c([O-])n1	mol7267	Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1
7.39	IUPAC digitized pKa	1	0	CC(C)Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CC(C)Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CC(C)Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CC(C)Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1	CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7268	CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.26	IUPAC digitized pKa	1	0	Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7269	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.26000022888184	QSARToolbox	1	0	Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7269	Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.35	IUPAC digitized pKa	1	0	CCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7270	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.34999990463257	QSARToolbox	1	0	CCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7270	CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
5.7	IUPAC digitized pKa	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.4	OCHEM	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.69999980926514	QSARToolbox	1	0	Nc1ncc(Sc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Sc2ccc(Cl)cc2)c[nH+]1,Nc1ncc(Sc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])ncc1Sc1ccc(Cl)cc1	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1	mol7271	Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1
5.02	IUPAC digitized pKa	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1
5.19999980926514	QSARToolbox	1	0	Nc1cc(Sc2ccc(Cl)cc2)nc([NH3+])n1,Nc1cc(Sc2ccc(Cl)cc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(Sc2ccc(Cl)cc2)n1,Nc1cc(Sc2ccc(Cl)cc2)nc(N)[nH+]1	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1	mol7272	Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1
6.27	IUPAC digitized pKa	1	0	CCc1nc([NH3+])nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1Sc1ccc(Cl)cc1,CCc1[nH+]c(N)nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1Sc1ccc(Cl)cc1	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1	mol7273	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1
6.26999998092651	QSARToolbox	1	0	CCc1nc([NH3+])nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1Sc1ccc(Cl)cc1,CCc1[nH+]c(N)nc(N)c1Sc1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1Sc1ccc(Cl)cc1	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1	mol7273	CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1
2.8	IUPAC digitized pKa	1	0	Nc1c([NH3+])nc(C=Cc2ccccc2)nc1Cl,Nc1nc(C=Cc2ccccc2)nc(Cl)c1[NH3+],Nc1nc(C=Cc2ccccc2)[nH+]c(Cl)c1N,Nc1[nH+]c(C=Cc2ccccc2)nc(Cl)c1N	Nc1nc(C=Cc2ccccc2)nc(Cl)c1N	mol7274	Nc1nc(C=Cc2ccccc2)nc(Cl)c1N
3.75	IUPAC digitized pKa	1	0	N#Cc1cnc(N)[nH+]c1N,N#Cc1cnc([NH3+])nc1N,N#Cc1cnc(N)nc1[NH3+],N#Cc1c[nH+]c(N)nc1N	N#Cc1cnc(N)nc1N	mol7275	N#Cc1cnc(N)nc1N
7.2	IUPAC digitized pKa	1	0	CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7276	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
7.19999980926514	QSARToolbox	1	0	CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7276	CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
7.15	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7277	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
7.15000009536743	QSARToolbox	1	0	Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1,Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	mol7277	Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
13.66	IUPAC digitized pKa	1	0	Cn1cc(N)c(N)[nH+]c1=N,Cn1cc(N)c(N)nc1=[NH2+],Cn1cc(N)c([NH3+])nc1=N,Cn1cc([NH3+])c(N)nc1=N	Cn1cc(N)c(N)nc1=N	mol7278	Cn1cc(N)c(N)nc1=N
12.11	IUPAC digitized pKa	1	0	Cn1cnc(=N)c([NH3+])c1N,Cn1cnc(=N)c(N)c1[NH3+],Cn1cnc(=[NH2+])c(N)c1N,Cn1c[nH+]c(=N)c(N)c1N	Cn1cnc(=N)c(N)c1N	mol7279	Cn1cnc(=N)c(N)c1N
5.28	IUPAC digitized pKa	1	0	CNc1nc([NH3+])[nH]c(=O)c1N,CNc1nc(N)[nH]c(=O)c1[NH3+],C[NH2+]c1nc(N)[nH]c(=O)c1N,CNc1[nH+]c(N)[nH]c(=O)c1N	CNc1nc(N)[nH]c(=O)c1N	mol7280	CNc1nc(N)[nH]c(=O)c1N
10.89	IUPAC digitized pKa	0	-1	CNc1nc(N)[nH]c(=O)c1N	CNc1nc(N)[n-]c(=O)c1N	mol7280	CNc1nc(N)[nH]c(=O)c1N
2.8	IUPAC digitized pKa	1	0	Cn1c(N)nc(=O)c([N+](=O)[O-])c1[NH3+],Cn1c([NH3+])nc(=O)c([N+](=O)[O-])c1N,Cn1c(N)[nH+]c(=O)c([N+](=O)[O-])c1N	Cn1c(N)nc(=O)c([N+](=O)[O-])c1N	mol7281	Cn1c(N)nc(=O)c([N+](=O)[O-])c1N
3.57	IUPAC digitized pKa	2	1	Cn1c[nH+]c(=O)c([NH3+])c1N,Cn1c[nH+]c(=O)c(N)c1[NH3+],Cn1cnc(=O)c([NH3+])c1[NH3+]	Cn1c[nH+]c(=O)c(N)c1N,Cn1cnc(=O)c([NH3+])c1N,Cn1cnc(=O)c(N)c1[NH3+]	mol7282	Cn1cnc(=O)c(N)c1N
3.6	AttenGpKa training set	2	1	Cn1c[nH+]c(=O)c([NH3+])c1N,Cn1c[nH+]c(=O)c(N)c1[NH3+],Cn1cnc(=O)c([NH3+])c1[NH3+]	Cn1c[nH+]c(=O)c(N)c1N,Cn1cnc(=O)c([NH3+])c1N,Cn1cnc(=O)c(N)c1[NH3+]	mol7282	Cn1cnc(=O)c(N)c1N
2.25	IUPAC digitized pKa	1	0	Cn1c(N)[nH+]c(N)c(NC(=O)C(F)(F)F)c1=O,Cn1c([NH3+])nc(N)c(NC(=O)C(F)(F)F)c1=O,Cn1c(N)nc([NH3+])c(NC(=O)C(F)(F)F)c1=O	Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O	mol7283	Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O
10.7	IUPAC digitized pKa	0	-1	Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O	Cn1c(N)nc(N)c([N-]C(=O)C(F)(F)F)c1=O,Cn1c([NH-])nc(N)c(NC(=O)C(F)(F)F)c1=O,Cn1c(N)nc([NH-])c(NC(=O)C(F)(F)F)c1=O	mol7283	Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O
4.56	IUPAC digitized pKa	1	0	[NH3+]c1nc(O)nc([O-])c1[NH3+],[NH3+]c1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1[NH3+],Nc1[nH+]c(O)nc([O-])c1[NH3+],Nc1[nH+]c(O)nc(O)c1N,Nc1c([NH3+])nc(O)nc1O,Nc1nc(O)[nH+]c(O)c1N,Nc1c([O-])nc(O)[nH+]c1[NH3+]	Nc1nc(O)nc([O-])c1[NH3+],Nc1c([NH3+])nc(O)nc1[O-],[NH3+]c1nc([O-])nc([O-])c1[NH3+],Nc1[nH+]c(O)nc([O-])c1N,Nc1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1N,Nc1c([NH3+])nc([O-])nc1O	mol7284	Nc1nc(O)nc(O)c1N
4.55999994277954	QSARToolbox	1	0	[NH3+]c1nc(O)nc([O-])c1[NH3+],[NH3+]c1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1[NH3+],Nc1[nH+]c(O)nc([O-])c1[NH3+],Nc1[nH+]c(O)nc(O)c1N,Nc1c([NH3+])nc(O)nc1O,Nc1nc(O)[nH+]c(O)c1N,Nc1c([O-])nc(O)[nH+]c1[NH3+]	Nc1nc(O)nc([O-])c1[NH3+],Nc1c([NH3+])nc(O)nc1[O-],[NH3+]c1nc([O-])nc([O-])c1[NH3+],Nc1[nH+]c(O)nc([O-])c1N,Nc1nc([O-])nc(O)c1[NH3+],Nc1nc(O)nc(O)c1N,Nc1c([NH3+])nc([O-])nc1O	mol7284	Nc1nc(O)nc(O)c1N
8.07	IUPAC digitized pKa	1	0	Cc1nc(N)nc([NH3+])c1C,Cc1[nH+]c(N)nc(N)c1C,Cc1nc([NH3+])nc(N)c1C,Cc1nc(N)[nH+]c(N)c1C	Cc1nc(N)nc(N)c1C	mol7285	Cc1nc(N)nc(N)c1C
8.69999980926514	QSARToolbox	1	0	Cc1nc(N)nc([NH3+])c1C,Cc1[nH+]c(N)nc(N)c1C,Cc1nc([NH3+])nc(N)c1C,Cc1nc(N)[nH+]c(N)c1C	Cc1nc(N)nc(N)c1C	mol7285	Cc1nc(N)nc(N)c1C
7.08	IUPAC digitized pKa	1	0	Cc1nc(N)c(C)c(N)[nH+]1,Cc1nc(N)c(C)c([NH3+])n1	Cc1nc(N)c(C)c(N)n1	mol7286	Cc1nc(N)c(C)c(N)n1
0.23	IUPAC digitized pKa	2	1	Cc1[nH+]c(N)c(C)c(N)[nH+]1,Cc1nc([NH3+])c(C)c(N)[nH+]1,Cc1nc(N)c(C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C)c([NH3+])n1	Cc1nc(N)c(C)c(N)[nH+]1,Cc1nc(N)c(C)c([NH3+])n1	mol7286	Cc1nc(N)c(C)c(N)n1
5.07	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc([NH3+])nc1N,CCOC(=O)c1c[nH+]c(N)nc1N,CCOC(=O)c1cnc(N)nc1[NH3+],CCOC(=O)c1cnc(N)[nH+]c1N	CCOC(=O)c1cnc(N)nc1N	mol7289	CCOC(=O)c1cnc(N)nc1N
5.69999980926514	QSARToolbox	1	0	CCOC(=O)c1cnc([NH3+])nc1N,CCOC(=O)c1c[nH+]c(N)nc1N,CCOC(=O)c1cnc(N)nc1[NH3+],CCOC(=O)c1cnc(N)[nH+]c1N	CCOC(=O)c1cnc(N)nc1N	mol7289	CCOC(=O)c1cnc(N)nc1N
4.82	IUPAC digitized pKa	1	0	CCOC(=O)c1nc[nH+]c(N)c1N,CCOC(=O)c1ncnc(N)c1[NH3+],CCOC(=O)c1[nH+]cnc(N)c1N,CCOC(=O)c1ncnc([NH3+])c1N	CCOC(=O)c1ncnc(N)c1N	mol7290	CCOC(=O)c1ncnc(N)c1N
4.82000017166138	QSARToolbox	1	0	CCOC(=O)c1nc[nH+]c(N)c1N,CCOC(=O)c1ncnc(N)c1[NH3+],CCOC(=O)c1[nH+]cnc(N)c1N,CCOC(=O)c1ncnc([NH3+])c1N	CCOC(=O)c1ncnc(N)c1N	mol7290	CCOC(=O)c1ncnc(N)c1N
6.03	IUPAC digitized pKa	1	0	Nc1nc(N)c(NC=O)c[nH+]1,Nc1ncc(NC=O)c([NH3+])n1,Nc1ncc(NC=O)c(N)[nH+]1,Nc1nc([NH3+])ncc1NC=O	Nc1ncc(NC=O)c(N)n1	mol7291	Nc1ncc(NC=O)c(N)n1
6.66	IUPAC digitized pKa	1	0	Cc1c([NH3+])nc([O-])nc1[NH3+],Cc1c(N)nc(O)nc1[NH3+],Cc1c(N)nc(O)[nH+]c1N	Cc1c(N)nc(O)nc1N,Cc1c(N)nc([O-])nc1[NH3+]	mol7292	Cc1c(N)nc(O)nc1N
11.78	IUPAC digitized pKa	0	-1	Cc1c(N)nc(O)nc1N,Cc1c(N)nc([O-])nc1[NH3+]	Cc1c(N)nc([O-])nc1N	mol7292	Cc1c(N)nc(O)nc1N
2.19	IUPAC digitized pKa	1	0	CN(C(=O)C(F)(F)F)c1c([O-])nc([NH3+])[nH+]c1N,CN(C(=O)C(F)(F)F)c1c([NH3+])nc(N)nc1O,CN(C(=O)C(F)(F)F)c1c([O-])nc(N)[nH+]c1[NH3+],CN(C(=O)C(F)(F)F)c1c([NH3+])nc([NH3+])nc1[O-],CN(C(=O)C(F)(F)F)c1c(N)nc(N)[nH+]c1O,CN(C(=O)C(F)(F)F)c1c(O)nc(N)[nH+]c1N,CN(C(=O)C(F)(F)F)c1c(N)nc([NH3+])nc1O	CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,CN(C(=O)C(F)(F)F)c1c([NH3+])nc(N)nc1[O-],CN(C(=O)C(F)(F)F)c1c(N)nc([NH3+])nc1[O-],CN(C(=O)C(F)(F)F)c1c([O-])nc(N)[nH+]c1N	mol7293	CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O
9.9	IUPAC digitized pKa	0	-1	CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,CN(C(=O)C(F)(F)F)c1c([NH3+])nc(N)nc1[O-],CN(C(=O)C(F)(F)F)c1c(N)nc([NH3+])nc1[O-],CN(C(=O)C(F)(F)F)c1c([O-])nc(N)[nH+]c1N	CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1[O-]	mol7293	CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O
2.62	IUPAC digitized pKa	1	0	CCC(=O)Nc1c([O-])nc([NH3+])[nH+]c1N,CCC(=O)Nc1c(N)nc(N)[nH+]c1O,CCC(=O)Nc1c(N)nc([NH3+])nc1O,CCC(=O)Nc1c([NH3+])nc(N)nc1O,CCC(=O)Nc1c([NH3+])nc([NH3+])nc1[O-],CCC(=O)Nc1c([O-])nc(N)[nH+]c1[NH3+],CCC(=O)Nc1c(O)nc(N)[nH+]c1N	CCC(=O)Nc1c([O-])nc(N)[nH+]c1N,CCC(=O)Nc1c(N)nc(N)nc1O,CCC(=O)Nc1c(N)nc([NH3+])nc1[O-],CCC(=O)Nc1c([NH3+])nc(N)nc1[O-]	mol7294	CCC(=O)Nc1c(N)nc(N)nc1O
10.18	IUPAC digitized pKa	0	-1	CCC(=O)Nc1c([O-])nc(N)[nH+]c1N,CCC(=O)Nc1c(N)nc(N)nc1O,CCC(=O)Nc1c(N)nc([NH3+])nc1[O-],CCC(=O)Nc1c([NH3+])nc(N)nc1[O-]	CCC(=O)Nc1c(N)nc(N)nc1[O-]	mol7294	CCC(=O)Nc1c(N)nc(N)nc1O
1.95	IUPAC digitized pKa	1	0	Nc1[nH+]c([NH3+])nc([O-])c1NC(=O)C(F)(F)F,Nc1nc([O-])c(NC(=O)C(F)(F)F)c([NH3+])[nH+]1,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)[nH+]1,Nc1nc(O)c(NC(=O)C(F)(F)F)c(N)[nH+]1,Nc1nc([NH3+])nc(O)c1NC(=O)C(F)(F)F,Nc1nc([NH3+])c(NC(=O)C(F)(F)F)c(O)n1,[NH3+]c1nc([NH3+])c(NC(=O)C(F)(F)F)c([O-])n1	Nc1nc([O-])c(NC(=O)C(F)(F)F)c(N)[nH+]1,Nc1nc([NH3+])c(NC(=O)C(F)(F)F)c([O-])n1,Nc1nc([NH3+])nc([O-])c1NC(=O)C(F)(F)F,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1	mol7295	Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1
9.8	IUPAC digitized pKa	0	-1	Nc1nc([O-])c(NC(=O)C(F)(F)F)c(N)[nH+]1,Nc1nc([NH3+])c(NC(=O)C(F)(F)F)c([O-])n1,Nc1nc([NH3+])nc([O-])c1NC(=O)C(F)(F)F,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1	Nc1nc(N)c(NC(=O)C(F)(F)F)c([O-])n1	mol7295	Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1
8.06	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(N)c1CC(C)C,Cc1nc(N)nc([NH3+])c1CC(C)C,Cc1[nH+]c(N)nc(N)c1CC(C)C,Cc1nc([NH3+])nc(N)c1CC(C)C	Cc1nc(N)nc(N)c1CC(C)C	mol7296	Cc1nc(N)nc(N)c1CC(C)C
1.73	IUPAC digitized pKa	1	0	[NH3+]c1cc([S-])nc([NH3+])n1,Nc1cc(S)[nH+]c(N)n1,Nc1cc([S-])nc([NH3+])[nH+]1,Nc1cc(S)nc(N)[nH+]1,Nc1nc([S-])cc([NH3+])[nH+]1,Nc1cc(S)nc([NH3+])n1,Nc1nc([NH3+])cc(S)n1	Nc1cc(S)nc(N)n1,Nc1cc([S-])nc(N)[nH+]1,Nc1cc([S-])nc([NH3+])n1,Nc1nc([NH3+])cc([S-])n1	mol7297	Nc1cc(S)nc(N)n1
10.19	IUPAC digitized pKa	0	-1	Nc1cc(S)nc(N)n1,Nc1cc([S-])nc(N)[nH+]1,Nc1cc([S-])nc([NH3+])n1,Nc1nc([NH3+])cc([S-])n1	Nc1cc([S-])nc(N)n1	mol7297	Nc1cc(S)nc(N)n1
10.2	OCHEM	0	-1	Nc1cc(S)nc(N)n1,Nc1cc([S-])nc(N)[nH+]1,Nc1cc([S-])nc([NH3+])n1,Nc1nc([NH3+])cc([S-])n1	Nc1cc([S-])nc(N)n1	mol7297	Nc1cc(S)nc(N)n1
2.27	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(S)c1N,Nc1[nH+]cnc([S-])c1[NH3+],Nc1c([S-])nc[nH+]c1[NH3+],[NH3+]c1ncnc([S-])c1[NH3+],Nc1nc[nH+]c(S)c1N,Nc1c([NH3+])ncnc1S,Nc1ncnc(S)c1[NH3+]	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	mol7298	Nc1ncnc(S)c1N
9.36	IUPAC digitized pKa	0	-1	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	Nc1ncnc([S-])c1N	mol7298	Nc1ncnc(S)c1N
2.17	IUPAC digitized pKa	1	0	Nc1[nH+]cnc(S)c1N,Nc1[nH+]cnc([S-])c1[NH3+],Nc1c([S-])nc[nH+]c1[NH3+],[NH3+]c1ncnc([S-])c1[NH3+],Nc1nc[nH+]c(S)c1N,Nc1c([NH3+])ncnc1S,Nc1ncnc(S)c1[NH3+]	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	mol7298	Nc1ncnc(S)c1N
9.33	IUPAC digitized pKa	0	-1	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	Nc1ncnc([S-])c1N	mol7298	Nc1ncnc(S)c1N
9.34	Datawarrior	0	-1	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	Nc1ncnc([S-])c1N	mol7298	Nc1ncnc(S)c1N
2.21	Datawarrior	1	0	Nc1[nH+]cnc(S)c1N,Nc1[nH+]cnc([S-])c1[NH3+],Nc1c([S-])nc[nH+]c1[NH3+],[NH3+]c1ncnc([S-])c1[NH3+],Nc1nc[nH+]c(S)c1N,Nc1c([NH3+])ncnc1S,Nc1ncnc(S)c1[NH3+]	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	mol7298	Nc1ncnc(S)c1N
9.3400002	OCHEM	0	-1	Nc1c([NH3+])ncnc1[S-],Nc1ncnc([S-])c1[NH3+],Nc1[nH+]cnc([S-])c1N,Nc1ncnc(S)c1N	Nc1ncnc([S-])c1N	mol7298	Nc1ncnc(S)c1N
5.02	IUPAC digitized pKa	1	0	Nc1cc([NH3+])nc(S)n1,[NH3+]c1cc([NH3+])nc([S-])n1,Nc1cc(N)[nH+]c(S)n1	Nc1cc([NH3+])nc([S-])n1,Nc1cc(N)nc(S)n1	mol7299	Nc1cc(N)nc(S)n1
10.53	IUPAC digitized pKa	0	-1	Nc1cc([NH3+])nc([S-])n1,Nc1cc(N)nc(S)n1	Nc1cc(N)nc([S-])n1	mol7299	Nc1cc(N)nc(S)n1
7.23	IUPAC digitized pKa	1	0	COc1c[nH+]c(N)nc1N,COc1cnc([NH3+])nc1N,COc1cnc(N)nc1[NH3+],COc1cnc(N)[nH+]c1N	COc1cnc(N)nc1N	mol7300	COc1cnc(N)nc1N
7.23000001907349	QSARToolbox	1	0	COc1c[nH+]c(N)nc1N,COc1cnc([NH3+])nc1N,COc1cnc(N)nc1[NH3+],COc1cnc(N)[nH+]c1N	COc1cnc(N)nc1N	mol7300	COc1cnc(N)nc1N
5.48	IUPAC digitized pKa	1	0	COc1cc(N)nc([NH3+])n1,COc1cc(N)nc(N)[nH+]1,COc1cc([NH3+])nc(N)n1,COc1cc(N)[nH+]c(N)n1	COc1cc(N)nc(N)n1	mol7301	COc1cc(N)nc(N)n1
5.32	IUPAC digitized pKa	1	0	COC(=O)c1cc([NH3+])nc(N)n1,COC(=O)c1cc(N)[nH+]c(N)n1,COC(=O)c1cc(N)nc([NH3+])n1,COC(=O)c1cc(N)nc(N)[nH+]1	COC(=O)c1cc(N)nc(N)n1	mol7302	COC(=O)c1cc(N)nc(N)n1
5.32000017166138	QSARToolbox	1	0	COC(=O)c1cc([NH3+])nc(N)n1,COC(=O)c1cc(N)[nH+]c(N)n1,COC(=O)c1cc(N)nc([NH3+])n1,COC(=O)c1cc(N)nc(N)[nH+]1	COC(=O)c1cc(N)nc(N)n1	mol7302	COC(=O)c1cc(N)nc(N)n1
5.94	IUPAC digitized pKa	1	0	COc1ccc(Sc2cnc([NH3+])nc2N)cc1,COc1ccc(Sc2c[nH+]c(N)nc2N)cc1,COc1ccc(Sc2cnc(N)[nH+]c2N)cc1,COc1ccc(Sc2cnc(N)nc2[NH3+])cc1	COc1ccc(Sc2cnc(N)nc2N)cc1	mol7303	COc1ccc(Sc2cnc(N)nc2N)cc1
5.94000005722046	QSARToolbox	1	0	COc1ccc(Sc2cnc([NH3+])nc2N)cc1,COc1ccc(Sc2c[nH+]c(N)nc2N)cc1,COc1ccc(Sc2cnc(N)[nH+]c2N)cc1,COc1ccc(Sc2cnc(N)nc2[NH3+])cc1	COc1ccc(Sc2cnc(N)nc2N)cc1	mol7303	COc1ccc(Sc2cnc(N)nc2N)cc1
7.69	IUPAC digitized pKa	1	0	Cc1cnc([NH3+])nc1N,Cc1cnc(N)[nH+]c1N,Cc1cnc(N)nc1[NH3+],Cc1c[nH+]c(N)nc1N	Cc1cnc(N)nc1N	mol7304	Cc1cnc(N)nc1N
7.69000005722046	QSARToolbox	1	0	Cc1cnc([NH3+])nc1N,Cc1cnc(N)[nH+]c1N,Cc1cnc(N)nc1[NH3+],Cc1c[nH+]c(N)nc1N	Cc1cnc(N)nc1N	mol7304	Cc1cnc(N)nc1N
6.47	IUPAC digitized pKa	1	0	Cc1[nH+]c(N)nc(N)c1Oc1ccccc1,Cc1nc(N)nc([NH3+])c1Oc1ccccc1,Cc1nc([NH3+])nc(N)c1Oc1ccccc1,Cc1nc(N)[nH+]c(N)c1Oc1ccccc1	Cc1nc(N)nc(N)c1Oc1ccccc1	mol7307	Cc1nc(N)nc(N)c1Oc1ccccc1
6.46999979019165	QSARToolbox	1	0	Cc1[nH+]c(N)nc(N)c1Oc1ccccc1,Cc1nc(N)nc([NH3+])c1Oc1ccccc1,Cc1nc([NH3+])nc(N)c1Oc1ccccc1,Cc1nc(N)[nH+]c(N)c1Oc1ccccc1	Cc1nc(N)nc(N)c1Oc1ccccc1	mol7307	Cc1nc(N)nc(N)c1Oc1ccccc1
7.4	IUPAC digitized pKa	1	0	Cc1nc([NH3+])nc(N)c1-c1ccccc1,Cc1nc(N)nc([NH3+])c1-c1ccccc1,Cc1nc(N)[nH+]c(N)c1-c1ccccc1,Cc1[nH+]c(N)nc(N)c1-c1ccccc1	Cc1nc(N)nc(N)c1-c1ccccc1	mol7308	Cc1nc(N)nc(N)c1-c1ccccc1
7.40000009536743	QSARToolbox	1	0	Cc1nc([NH3+])nc(N)c1-c1ccccc1,Cc1nc(N)nc([NH3+])c1-c1ccccc1,Cc1nc(N)[nH+]c(N)c1-c1ccccc1,Cc1[nH+]c(N)nc(N)c1-c1ccccc1	Cc1nc(N)nc(N)c1-c1ccccc1	mol7308	Cc1nc(N)nc(N)c1-c1ccccc1
2.58	IUPAC digitized pKa	1	0	Nc1ncc([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])ncc1[N+](=O)[O-],Nc1ncc([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])c(N)n1	mol7310	Nc1ncc([N+](=O)[O-])c(N)n1
2.57999992370605	QSARToolbox	1	0	Nc1ncc([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])ncc1[N+](=O)[O-],Nc1ncc([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])c(N)n1	mol7310	Nc1ncc([N+](=O)[O-])c(N)n1
6.6	IUPAC digitized pKa	1	0	Nc1cnc(CCc2ccccc2)[nH+]c1N,Nc1nc(CCc2ccccc2)ncc1[NH3+],Nc1c[nH+]c(CCc2ccccc2)nc1N,Nc1cnc(CCc2ccccc2)nc1[NH3+]	Nc1cnc(CCc2ccccc2)nc1N	mol7311	Nc1cnc(CCc2ccccc2)nc1N
6.26	IUPAC digitized pKa	1	0	Nc1nc([NH3+])ncc1Oc1ccccc1,Nc1ncc(Oc2ccccc2)c(N)[nH+]1,Nc1ncc(Oc2ccccc2)c([NH3+])n1,Nc1nc(N)c(Oc2ccccc2)c[nH+]1	Nc1ncc(Oc2ccccc2)c(N)n1	mol7312	Nc1ncc(Oc2ccccc2)c(N)n1
6.26000022888184	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Oc1ccccc1,Nc1ncc(Oc2ccccc2)c(N)[nH+]1,Nc1ncc(Oc2ccccc2)c([NH3+])n1,Nc1nc(N)c(Oc2ccccc2)c[nH+]1	Nc1ncc(Oc2ccccc2)c(N)n1	mol7312	Nc1ncc(Oc2ccccc2)c(N)n1
4.8	IUPAC digitized pKa	1	0	Nc1cc(Oc2ccccc2)nc(N)[nH+]1,Nc1cc(Oc2ccccc2)nc([NH3+])n1,Nc1nc([NH3+])cc(Oc2ccccc2)n1,Nc1cc(Oc2ccccc2)[nH+]c(N)n1	Nc1cc(Oc2ccccc2)nc(N)n1	mol7313	Nc1cc(Oc2ccccc2)nc(N)n1
4.80000019073486	QSARToolbox	1	0	Nc1cc(Oc2ccccc2)nc(N)[nH+]1,Nc1cc(Oc2ccccc2)nc([NH3+])n1,Nc1nc([NH3+])cc(Oc2ccccc2)n1,Nc1cc(Oc2ccccc2)[nH+]c(N)n1	Nc1cc(Oc2ccccc2)nc(N)n1	mol7313	Nc1cc(Oc2ccccc2)nc(N)n1
6.9	IUPAC digitized pKa	1	0	Nc1ncc(-c2ccccc2)c([NH3+])n1,Nc1nc(N)c(-c2ccccc2)c[nH+]1,Nc1ncc(-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1ccccc1	Nc1ncc(-c2ccccc2)c(N)n1	mol7314	Nc1ncc(-c2ccccc2)c(N)n1
6.90000009536743	QSARToolbox	1	0	Nc1ncc(-c2ccccc2)c([NH3+])n1,Nc1nc(N)c(-c2ccccc2)c[nH+]1,Nc1ncc(-c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1-c1ccccc1	Nc1ncc(-c2ccccc2)c(N)n1	mol7314	Nc1ncc(-c2ccccc2)c(N)n1
6.7	IUPAC digitized pKa	1	0	Nc1cc(-c2ccccc2)[nH+]c(N)n1,Nc1cc(-c2ccccc2)nc([NH3+])n1,Nc1cc(-c2ccccc2)nc(N)[nH+]1,Nc1nc([NH3+])cc(-c2ccccc2)n1	Nc1cc(-c2ccccc2)nc(N)n1	mol7315	Nc1cc(-c2ccccc2)nc(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1cc(-c2ccccc2)[nH+]c(N)n1,Nc1cc(-c2ccccc2)nc([NH3+])n1,Nc1cc(-c2ccccc2)nc(N)[nH+]1,Nc1nc([NH3+])cc(-c2ccccc2)n1	Nc1cc(-c2ccccc2)nc(N)n1	mol7315	Nc1cc(-c2ccccc2)nc(N)n1
6.79	IUPAC digitized pKa	1	0	Nc1ncc(Nc2ccccc2)c([NH3+])n1,Nc1nc(N)c(Nc2ccccc2)c[nH+]1,Nc1ncc([NH2+]c2ccccc2)c(N)n1,Nc1ncc(Nc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ncc1Nc1ccccc1	Nc1ncc(Nc2ccccc2)c(N)n1	mol7316	Nc1ncc(Nc2ccccc2)c(N)n1
4.69	IUPAC digitized pKa	0	-1	Nc1cc(S(=O)(=O)O)nc(N)n1,Nc1cc(S(=O)(=O)[O-])[nH+]c(N)n1,Nc1cc(S(=O)(=O)[O-])nc(N)[nH+]1,Nc1cc(S(=O)(=O)[O-])nc([NH3+])n1,Nc1nc([NH3+])cc(S(=O)(=O)[O-])n1	Nc1cc(S(=O)(=O)[O-])nc(N)n1	mol7317	Nc1cc(S(=O)(=O)O)nc(N)n1
3.25	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(C(F)(F)F)c1-c1ccccc1,Nc1nc([NH3+])c(-c2ccccc2)c(C(F)(F)F)n1,Nc1nc(C(F)(F)F)c(-c2ccccc2)c(N)[nH+]1,Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)[nH+]1	Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1	mol7318	Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1
6.78	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N2CCCCC2)n1,Nc1cc([NH3+])nc(N2CCCCC2)n1,Nc1cc(N)nc([NH+]2CCCCC2)n1	Nc1cc(N)nc(N2CCCCC2)n1	mol7320	Nc1cc(N)nc(N2CCCCC2)n1
4.44	IUPAC digitized pKa	1	0	Cn1c(N)c([NH3+])c(=O)n(C)c1=O,Cn1c([NH3+])c(N)c(=O)n(C)c1=O	Cn1c(N)c(N)c(=O)n(C)c1=O	mol7321	Cn1c(N)c(N)c(=O)n(C)c1=O
7.12	IUPAC digitized pKa	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.26	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
5.81	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.07	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.16	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
6.6	OCHEM	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.2	Baltruschat ChEMBL	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
0.0	Baltruschat ChEMBL	2	1	COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc(OC)c1OC,COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.13000011444092	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.19999980926514	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7.11999988555908	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
6.94	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
3.23	AttenGpKa training set	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	mol7322	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
6.7	IUPAC digitized pKa	1	0	COc1cc(-c2cnc(N)nc2[NH3+])cc(OC)c1OC,COc1cc(-c2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(-c2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(-c2cnc([NH3+])nc2N)cc(OC)c1OC	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC	mol7323	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC
6.69999980926514	QSARToolbox	1	0	COc1cc(-c2cnc(N)nc2[NH3+])cc(OC)c1OC,COc1cc(-c2cnc(N)[nH+]c2N)cc(OC)c1OC,COc1cc(-c2c[nH+]c(N)nc2N)cc(OC)c1OC,COc1cc(-c2cnc([NH3+])nc2N)cc(OC)c1OC	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC	mol7323	COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC
10.81	IUPAC digitized pKa	1	0	C[C@@](O)(C1=[NH+]CCCC1)c1c(Cl)cccc1Cl	C[C@@](O)(C1=NCCCC1)c1c(Cl)cccc1Cl	mol7324	CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl
11.87	IUPAC digitized pKa	0	-1	C[C@@](O)(C1=NCCCC1)c1c(Cl)cccc1Cl	C[C@@]([O-])(C1=NCCCC1)c1c(Cl)cccc1Cl	mol7324	CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl
5.73	IUPAC digitized pKa	1	0	CC[NH+](CC)c1nc(C)cc(C)n1,CCN(CC)c1nc(C)cc(C)[nH+]1	CCN(CC)c1nc(C)cc(C)n1	mol7325	CCN(CC)c1nc(C)cc(C)n1
4.7	IUPAC digitized pKa	2	1	CC[NH2+]c1[nH+]cnc([O-])c1[NH+](CC)CC,CC[NH2+]c1[nH+]cnc(O)c1N(CC)CC,CC[NH2+]c1nc[nH+]c(O)c1N(CC)CC,CCNc1[nH+]cnc(O)c1[NH+](CC)CC,CCNc1[nH+]c[nH+]c(O)c1N(CC)CC,CCNc1nc[nH+]c(O)c1[NH+](CC)CC,CC[NH2+]c1ncnc(O)c1[NH+](CC)CC	CCNc1[nH+]cnc(O)c1N(CC)CC,CC[NH2+]c1ncnc([O-])c1[NH+](CC)CC,CCNc1[nH+]cnc([O-])c1[NH+](CC)CC,CC[NH2+]c1[nH+]cnc([O-])c1N(CC)CC,CCNc1nc[nH+]c(O)c1N(CC)CC,CCNc1ncnc(O)c1[NH+](CC)CC,CC[NH2+]c1ncnc(O)c1N(CC)CC	mol7326	CCNc1ncnc(O)c1N(CC)CC
10.63	IUPAC digitized pKa	0	-1	CC[NH2+]c1ncnc([O-])c1N(CC)CC,CCNc1ncnc([O-])c1[NH+](CC)CC,CCNc1ncnc(O)c1N(CC)CC,CCNc1[nH+]cnc([O-])c1N(CC)CC	CCNc1ncnc([O-])c1N(CC)CC	mol7326	CCNc1ncnc(O)c1N(CC)CC
5.94	IUPAC digitized pKa	1	0	CCC1(CC)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1O,CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)[NH+]=C1O	CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O,CCC1(CC)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-]	mol7328	CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O
8.4	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O,CCC1(CC)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-]	CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1[O-]	mol7328	CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O
4.4	IUPAC digitized pKa	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
4.1	OCHEM	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
4.40000009536743	QSARToolbox	1	0	Cc1nc(NN)c([N+](=O)[O-])c(N[NH3+])n1,Cc1nc(NN)c([N+](=O)[O-])c(NN)[nH+]1,Cc1nc(NN)c([N+](=O)[O-])c([NH2+]N)n1	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1	mol7329	Cc1nc(NN)c([N+](=O)[O-])c(NN)n1
5.56	IUPAC digitized pKa	1	0	O=C1N=C(O)[NH+]=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])[NH+]=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1[NH+]=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1[NH+]=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1	O=C1N=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1[NH+]=C(O)N=C([O-])[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C([O-])[NH+]=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1	mol7330	O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1
8.57	IUPAC digitized pKa	0	-1	O=C1N=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1[NH+]=C(O)N=C([O-])[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C([O-])[NH+]=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1	O=C1N=C([O-])N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C([O-])[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1	mol7330	O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1
2.57	IUPAC digitized pKa	1	0	Cc1c[nH+]c(=O)n(C)c1	Cc1cnc(=O)n(C)c1	mol7331	Cc1cnc(=O)n(C)c1
3.33	IUPAC digitized pKa	1	0	Cc1cc[nH+]c(=O)n1C	Cc1ccnc(=O)n1C	mol7332	Cc1ccnc(=O)n1C
2.44	IUPAC digitized pKa	1	0	Cc1cn(C)c[nH+]c1=O	Cc1cn(C)cnc1=O	mol7333	Cc1cn(C)cnc1=O
2.2	IUPAC digitized pKa	1	0	Cc1c[nH+]cn(C)c1=O	Cc1cncn(C)c1=O	mol7334	Cc1cncn(C)c1=O
2.85	IUPAC digitized pKa	1	0	Cc1cc(C)n(O)c(=O)[nH+]1	Cc1cc(C)n(O)c(=O)n1,Cc1cc(C)n([O-])c(=O)[nH+]1	mol7335	Cc1cc(C)n(O)c(=O)n1
6.1	IUPAC digitized pKa	0	-1	Cc1cc(C)n(O)c(=O)n1,Cc1cc(C)n([O-])c(=O)[nH+]1	Cc1cc(C)n([O-])c(=O)n1	mol7335	Cc1cc(C)n(O)c(=O)n1
10.47	IUPAC digitized pKa	0	-1	N=c1ncccn1CCO	[N-]=c1ncccn1CCO	mol7336	N=c1ncccn1CCO
-1.13	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=S)cc1O	Cn1cnc(=S)cc1O,Cn1c[nH+]c(=S)cc1[O-]	mol7337	Cn1cnc(=S)cc1O
5.05	IUPAC digitized pKa	0	-1	Cn1cnc(=S)cc1O,Cn1c[nH+]c(=S)cc1[O-]	Cn1cnc(=S)cc1[O-]	mol7337	Cn1cnc(=S)cc1O
4.38	IUPAC digitized pKa	0	-1	Cn1cnc(O)cc1=S	Cn1cnc([O-])cc1=S	mol7338	Cn1cnc(O)cc1=S
11.05	IUPAC digitized pKa	1	0	Cc1ccn(C)c(=N)[nH+]1,Cc1ccn(C)c(=[NH2+])n1	Cc1ccn(C)c(=N)n1	mol7339	Cc1ccn(C)c(=N)n1
10.86	IUPAC digitized pKa	1	0	Cc1ccnc(=[NH2+])n1C,Cc1cc[nH+]c(=N)n1C	Cc1ccnc(=N)n1C	mol7340	Cc1ccnc(=N)n1C
10.36	IUPAC digitized pKa	1	0	C#CCn1c(C)cc(C)[nH+]c1=N,C#CCn1c(C)cc(C)nc1=[NH2+]	C#CCn1c(C)cc(C)nc1=N	mol7341	C#CCn1c(C)cc(C)nc1=N
10.24	IUPAC digitized pKa	1	0	Cn1cc(I)cnc1=[NH2+],Cn1cc(I)c[nH+]c1=N	Cn1cc(I)cnc1=N	mol7342	Cn1cc(I)cnc1=N
11.44	IUPAC digitized pKa	1	0	COc1cnc(=[NH2+])n(C)c1,COc1c[nH+]c(=N)n(C)c1	COc1cnc(=N)n(C)c1	mol7343	COc1cnc(=N)n(C)c1
10.88	IUPAC digitized pKa	1	0	COc1ccc(-c2cnc(=[NH2+])n(C)c2)cc1,COc1ccc(-c2c[nH+]c(=N)n(C)c2)cc1	COc1ccc(-c2cnc(=N)n(C)c2)cc1	mol7344	COc1ccc(-c2cnc(=N)n(C)c2)cc1
13.14	IUPAC digitized pKa	1	0	CNc1ccn(C)c(=[NH2+])n1,C[NH2+]c1ccn(C)c(=N)n1,CNc1ccn(C)c(=N)[nH+]1	CNc1ccn(C)c(=N)n1	mol7345	CNc1ccn(C)c(=N)n1
10.05	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=[NH2+],Cn1cc(-c2ccc([N+](=O)[O-])cc2)c[nH+]c1=N	Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N	mol7346	Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N
10.75	IUPAC digitized pKa	1	0	Cn1cc(-c2ccccc2)c[nH+]c1=N,Cn1cc(-c2ccccc2)cnc1=[NH2+]	Cn1cc(-c2ccccc2)cnc1=N	mol7347	Cn1cc(-c2ccccc2)cnc1=N
10.82	IUPAC digitized pKa	1	0	Cc1ccc(-c2cnc(=[NH2+])n(C)c2)cc1,Cc1ccc(-c2c[nH+]c(=N)n(C)c2)cc1	Cc1ccc(-c2cnc(=N)n(C)c2)cc1	mol7348	Cc1ccc(-c2cnc(=N)n(C)c2)cc1
9.59	IUPAC digitized pKa	1	0	[NH2+]=c1ncccn1Cc1ccc([N+](=O)[O-])cc1,N=c1[nH+]cccn1Cc1ccc([N+](=O)[O-])cc1	N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1	mol7349	N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1
10.91	IUPAC digitized pKa	1	0	CCCn1ccc[nH+]c1=N,CCCn1cccnc1=[NH2+]	CCCn1cccnc1=N	mol7350	CCCn1cccnc1=N
9.99	IUPAC digitized pKa	1	0	C#CCn1ccc[nH+]c1=N,C#CCn1cccnc1=[NH2+]	C#CCn1cccnc1=N	mol7351	C#CCn1cccnc1=N
11.03	IUPAC digitized pKa	1	0	Cc1nc(=[NH2+])n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1,Cc1[nH+]c(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1	Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1	mol7352	Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1
11.48	IUPAC digitized pKa	1	0	Cc1[nH+]c(=N)n(C)c(C)c1-c1ccccc1,Cc1nc(=[NH2+])n(C)c(C)c1-c1ccccc1	Cc1nc(=N)n(C)c(C)c1-c1ccccc1	mol7353	Cc1nc(=N)n(C)c(C)c1-c1ccccc1
12.21	IUPAC digitized pKa	1	0	CCCc1c(C)nc(=[NH2+])n(C)c1C,CCCc1c(C)[nH+]c(=N)n(C)c1C	CCCc1c(C)nc(=N)n(C)c1C	mol7354	CCCc1c(C)nc(=N)n(C)c1C
10.92	IUPAC digitized pKa	1	0	CC#Cc1c(C)[nH+]c(=N)n(C)c1C,CC#Cc1c(C)nc(=[NH2+])n(C)c1C	CC#Cc1c(C)nc(=N)n(C)c1C	mol7355	CC#Cc1c(C)nc(=N)n(C)c1C
11.5	IUPAC digitized pKa	1	0	C#CCc1c(C)nc(=[NH2+])n(C)c1C,C#CCc1c(C)[nH+]c(=N)n(C)c1C	C#CCc1c(C)nc(=N)n(C)c1C	mol7356	C#CCc1c(C)nc(=N)n(C)c1C
2.7	IUPAC digitized pKa	1	0	CC(C)Cn1ccc[nH+]c1=O	CC(C)Cn1cccnc1=O	mol7357	CC(C)Cn1cccnc1=O
2.88	IUPAC digitized pKa	1	0	CC(C)n1ccc[nH+]c1=O	CC(C)n1cccnc1=O	mol7358	CC(C)n1cccnc1=O
3.1	IUPAC digitized pKa	1	0	COn1c(C)cc(C)[nH+]c1=O	COn1c(C)cc(C)nc1=O	mol7359	COn1c(C)cc(C)nc1=O
-0.44	IUPAC digitized pKa	1	0	COc1cc(=O)n(C)c[nH+]1	COc1cc(=O)n(C)cn1	mol7361	COc1cc(=O)n(C)cn1
-0.4	IUPAC digitized pKa	1	0	COc1cc(=O)n(C)c[nH+]1	COc1cc(=O)n(C)cn1	mol7361	COc1cc(=O)n(C)cn1
11.59	IUPAC digitized pKa	1	0	CN=c1cc[nH]c(=[NH+]C)n1C,CN=c1[nH]ccc(=[NH+]C)n1C	CN=c1cc[nH]c(=NC)n1C	mol7364	CN=c1cc[nH]c(=NC)n1C
11.69	IUPAC digitized pKa	1	0	CN=c1[nH+]cccn1C,C[NH+]=c1ncccn1C	CN=c1ncccn1C	mol7365	CN=c1ncccn1C
-0.48	IUPAC digitized pKa	2	1	C[NH2+]c1cc(=S)n(C)c[nH+]1	CNc1cc(=S)n(C)c[nH+]1,C[NH2+]c1cc(=S)n(C)cn1	mol7366	CNc1cc(=S)n(C)cn1
2.7	IUPAC digitized pKa	1	0	CCCn1ccc[nH+]c1=O	CCCn1cccnc1=O	mol7376	CCCn1cccnc1=O
-0.59	IUPAC digitized pKa	1	0	CC(C)c1c(O)nc[nH+]c1O	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
5.42	IUPAC digitized pKa	0	-1	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	CC(C)c1c([O-])ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
-0.589999973773956	QSARToolbox	1	0	CC(C)c1c(O)nc[nH+]c1O	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
6.42000007629395	QSARToolbox	0	-1	CC(C)c1c([O-])nc[nH+]c1O,CC(C)c1c(O)ncnc1O	CC(C)c1c([O-])ncnc1O	mol7378	CC(C)c1c(O)ncnc1O
6.35	IUPAC digitized pKa	0	-1	Cc1nc(O)cc(O)n1,Cc1nc([O-])cc(O)[nH+]1	Cc1nc([O-])cc(O)n1	mol7380	Cc1nc(O)cc(O)n1
0.209999993443489	QSARToolbox	1	0	Cc1nc(O)cc(O)[nH+]1	Cc1nc(O)cc(O)n1,Cc1nc([O-])cc(O)[nH+]1	mol7380	Cc1nc(O)cc(O)n1
6.34999990463257	QSARToolbox	0	-1	Cc1nc(O)cc(O)n1,Cc1nc([O-])cc(O)[nH+]1	Cc1nc([O-])cc(O)n1	mol7380	Cc1nc(O)cc(O)n1
-0.51	IUPAC digitized pKa	1	0	Cc1c(O)nc[nH+]c1O	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	mol7381	Cc1c(O)ncnc1O
6.03	IUPAC digitized pKa	0	-1	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	Cc1c([O-])ncnc1O	mol7381	Cc1c(O)ncnc1O
-0.509999990463257	QSARToolbox	1	0	Cc1c(O)nc[nH+]c1O	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	mol7381	Cc1c(O)ncnc1O
6.30000019073486	QSARToolbox	0	-1	Cc1c(O)ncnc1O,Cc1c([O-])nc[nH+]c1O	Cc1c([O-])ncnc1O	mol7381	Cc1c(O)ncnc1O
-0.12	IUPAC digitized pKa	1	0	Cc1ccc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])c1,Cc1ccc[n+](-c2[nH+]c(O)nc([O-])c2[N+](=O)[O-])c1	Cc1ccc[n+](-c2nc([O-])nc(O)c2[N+](=O)[O-])c1,Cc1ccc[n+](-c2nc(O)nc([O-])c2[N+](=O)[O-])c1	mol7385	Cc1ccc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])c1
0.14	IUPAC digitized pKa	1	0	Cc1cc[n+](-c2[nH+]c(O)nc([O-])c2[N+](=O)[O-])cc1,Cc1cc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])cc1	Cc1cc[n+](-c2nc([O-])nc(O)c2[N+](=O)[O-])cc1,Cc1cc[n+](-c2nc(O)nc([O-])c2[N+](=O)[O-])cc1	mol7386	Cc1cc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])cc1
6.35	IUPAC digitized pKa	0	-1	CCCc1nc([O-])cc(O)[nH+]1,CCCc1nc(O)cc(O)n1	CCCc1nc([O-])cc(O)n1	mol7387	CCCc1nc(O)cc(O)n1
0.230000004172325	QSARToolbox	1	0	CCCc1nc(O)cc(O)[nH+]1	CCCc1nc([O-])cc(O)[nH+]1,CCCc1nc(O)cc(O)n1	mol7387	CCCc1nc(O)cc(O)n1
6.34999990463257	QSARToolbox	0	-1	CCCc1nc([O-])cc(O)[nH+]1,CCCc1nc(O)cc(O)n1	CCCc1nc([O-])cc(O)n1	mol7387	CCCc1nc(O)cc(O)n1
4.11	IUPAC digitized pKa	1	0	COc1c[nH+]c(C)nc1OC,COc1cnc(C)[nH+]c1OC	COc1cnc(C)nc1OC	mol7390	COc1cnc(C)nc1OC
4.1100001335144	QSARToolbox	1	0	COc1c[nH+]c(C)nc1OC,COc1cnc(C)[nH+]c1OC	COc1cnc(C)nc1OC	mol7390	COc1cnc(C)nc1OC
2.96	IUPAC digitized pKa	1	0	CN(C)c1cnc[nH+]c1,C[NH+](C)c1cncnc1	CN(C)c1cncnc1	mol7391	CN(C)c1cncnc1
13.51	IUPAC digitized pKa	1	0	CN(C)c1[nH+]c(=N)ccn1C,Cn1ccc(=N)nc1[NH+](C)C,CN(C)c1nc(=[NH2+])ccn1C	CN(C)c1nc(=N)ccn1C	mol7392	CN(C)c1nc(=N)ccn1C
13.85	IUPAC digitized pKa	1	0	CN=c1nc([NH+](C)C)ccn1C,CN=c1[nH+]c(N(C)C)ccn1C,C[NH+]=c1nc(N(C)C)ccn1C	CN=c1nc(N(C)C)ccn1C	mol7393	CN=c1nc(N(C)C)ccn1C
3.46	IUPAC digitized pKa	1	0	CN(C)c1[nH+]ccc(=O)n1C,Cn1c([NH+](C)C)nccc1=O	CN(C)c1nccc(=O)n1C	mol7394	CN(C)c1nccc(=O)n1C
3.49	AttenGpKa training set	1	0	CN(C)c1[nH+]ccc(=O)n1C,Cn1c([NH+](C)C)nccc1=O	CN(C)c1nccc(=O)n1C	mol7394	CN(C)c1nccc(=O)n1C
6.02	IUPAC digitized pKa	1	0	Cn1c([NH+](C)C)ccnc1=O,CN(C)c1cc[nH+]c(=O)n1C	CN(C)c1ccnc(=O)n1C	mol7395	CN(C)c1ccnc(=O)n1C
1.97	IUPAC digitized pKa	1	0	CN(C)c1[nH+]ccc(=S)n1C,Cn1c([NH+](C)C)nccc1=S	CN(C)c1nccc(=S)n1C	mol7396	CN(C)c1nccc(=S)n1C
2.59	IUPAC digitized pKa	1	0	Cn1ccc([NH+](C)C)nc1=S,CN(C)c1ccn(C)c(=S)[nH+]1	CN(C)c1ccn(C)c(=S)n1	mol7397	CN(C)c1ccn(C)c(=S)n1
2.62	AttenGpKa training set	1	0	Cn1ccc([NH+](C)C)nc1=S,CN(C)c1ccn(C)c(=S)[nH+]1	CN(C)c1ccn(C)c(=S)n1	mol7397	CN(C)c1ccn(C)c(=S)n1
7.72	IUPAC digitized pKa	1	0	Cc1cc([NH+](C)C)nc(C)n1,Cc1cc(N(C)C)nc(C)[nH+]1,Cc1cc(N(C)C)[nH+]c(C)n1	Cc1cc(N(C)C)nc(C)n1	mol7399	Cc1cc(N(C)C)nc(C)n1
5.54	IUPAC digitized pKa	1	0	CCOC(=O)c1cnc(C)nc1[NH+](C)C,CCOC(=O)c1c[nH+]c(C)nc1N(C)C,CCOC(=O)c1cnc(C)[nH+]c1N(C)C	CCOC(=O)c1cnc(C)nc1N(C)C	mol7400	CCOC(=O)c1cnc(C)nc1N(C)C
1.25	IUPAC digitized pKa	1	0	CCOc1nc(N(C)C)[nH+]cc1[N+](=O)[O-],CCOc1nc([NH+](C)C)ncc1[N+](=O)[O-],CCOc1[nH+]c(N(C)C)ncc1[N+](=O)[O-]	CCOc1nc(N(C)C)ncc1[N+](=O)[O-]	mol7401	CCOc1nc(N(C)C)ncc1[N+](=O)[O-]
2.27	IUPAC digitized pKa	1	0	CN(C)c1ncc([N+](=O)[O-])c([NH2+][C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,CN(C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH+]1,CN(C)c1nc(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c[nH+]1,C[NH+](C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1	CN(C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1	mol7402	CN(C)c1ncc([N+](=O)[O-])c(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1
3.65	IUPAC digitized pKa	1	0	C[NH+](C)c1nccc(O)n1,CN(C)c1nccc(O)[nH+]1,C[NH+](C)c1nc([O-])cc[nH+]1,CN(C)c1nc(O)cc[nH+]1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
9.91	IUPAC digitized pKa	0	-1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	CN(C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
9.89	AttenGpKa training set	0	-1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	CN(C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
3.68	AttenGpKa training set	1	0	C[NH+](C)c1nccc(O)n1,CN(C)c1nccc(O)[nH+]1,C[NH+](C)c1nc([O-])cc[nH+]1,CN(C)c1nc(O)cc[nH+]1	CN(C)c1nccc(O)n1,CN(C)c1nc([O-])cc[nH+]1,C[NH+](C)c1nccc([O-])n1	mol7403	CN(C)c1nccc(O)n1
2.17	IUPAC digitized pKa	1	0	CN(C)c1nccc(S)[nH+]1,CN(C)c1nc(S)cc[nH+]1,C[NH+](C)c1nccc(S)n1,C[NH+](C)c1nc([S-])cc[nH+]1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
8.04	IUPAC digitized pKa	0	-1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	CN(C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
8.02	AttenGpKa training set	0	-1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	CN(C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
2.2	AttenGpKa training set	1	0	CN(C)c1nccc(S)[nH+]1,CN(C)c1nc(S)cc[nH+]1,C[NH+](C)c1nccc(S)n1,C[NH+](C)c1nc([S-])cc[nH+]1	CN(C)c1nccc(S)n1,CN(C)c1nc([S-])cc[nH+]1,C[NH+](C)c1nccc([S-])n1	mol7404	CN(C)c1nccc(S)n1
2.37	IUPAC digitized pKa	1	0	CN(C)c1ccnc(S)[nH+]1,CN(C)c1cc[nH+]c(S)n1,C[NH+](C)c1ccnc(S)n1	C[NH+](C)c1ccnc([S-])n1,CN(C)c1ccnc(S)n1	mol7405	CN(C)c1ccnc(S)n1
11.18	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccnc([S-])n1,CN(C)c1ccnc(S)n1	CN(C)c1ccnc([S-])n1	mol7405	CN(C)c1ccnc(S)n1
2.4	AttenGpKa training set	1	0	CN(C)c1ccnc(S)[nH+]1,CN(C)c1cc[nH+]c(S)n1,C[NH+](C)c1ccnc(S)n1	C[NH+](C)c1ccnc([S-])n1,CN(C)c1ccnc(S)n1	mol7405	CN(C)c1ccnc(S)n1
9.5	IUPAC digitized pKa	0	-1	CN(C)c1cc(S)ncn1,C[NH+](C)c1cc([S-])ncn1,CN(C)c1cc([S-])nc[nH+]1	CN(C)c1cc([S-])ncn1	mol7406	CN(C)c1cc(S)ncn1
-0.27	AttenGpKa training set	1	0	CN(C)c1cc(S)[nH+]cn1,C[NH+](C)c1cc([S-])nc[nH+]1,CN(C)c1cc(S)nc[nH+]1,C[NH+](C)c1cc(S)ncn1	CN(C)c1cc(S)ncn1,C[NH+](C)c1cc([S-])ncn1,CN(C)c1cc([S-])nc[nH+]1	mol7406	CN(C)c1cc(S)ncn1
5.85	IUPAC digitized pKa	1	0	COc1ccnc(N(C)C)[nH+]1,COc1ccnc([NH+](C)C)n1,COc1cc[nH+]c(N(C)C)n1	COc1ccnc(N(C)C)n1	mol7407	COc1ccnc(N(C)C)n1
5.87	AttenGpKa training set	1	0	COc1ccnc(N(C)C)[nH+]1,COc1ccnc([NH+](C)C)n1,COc1cc[nH+]c(N(C)C)n1	COc1ccnc(N(C)C)n1	mol7407	COc1ccnc(N(C)C)n1
7.49	IUPAC digitized pKa	1	0	Cc1nc(N(C)C)cc[nH+]1,Cc1nccc(N(C)C)[nH+]1,Cc1nccc([NH+](C)C)n1	Cc1nccc(N(C)C)n1	mol7408	Cc1nccc(N(C)C)n1
6.13	AttenGpKa training set	1	0	Cc1nc(N(C)C)cc[nH+]1,Cc1nccc(N(C)C)[nH+]1,Cc1nccc([NH+](C)C)n1	Cc1nccc(N(C)C)n1	mol7408	Cc1nccc(N(C)C)n1
8.08	IUPAC digitized pKa	1	0	C[NH2+]c1ccnc(N(C)C)n1,CNc1ccnc(N(C)C)[nH+]1,CNc1cc[nH+]c(N(C)C)n1,CNc1ccnc([NH+](C)C)n1	CNc1ccnc(N(C)C)n1	mol7409	CNc1ccnc(N(C)C)n1
8.1	AttenGpKa training set	1	0	C[NH2+]c1ccnc(N(C)C)n1,CNc1ccnc(N(C)C)[nH+]1,CNc1cc[nH+]c(N(C)C)n1,CNc1ccnc([NH+](C)C)n1	CNc1ccnc(N(C)C)n1	mol7409	CNc1ccnc(N(C)C)n1
3.7	IUPAC digitized pKa	1	0	CNc1nc([NH+](C)C)ncc1[N+](=O)[O-],C[NH2+]c1nc(N(C)C)ncc1[N+](=O)[O-],CNc1[nH+]c(N(C)C)ncc1[N+](=O)[O-],CNc1nc(N(C)C)[nH+]cc1[N+](=O)[O-]	CNc1nc(N(C)C)ncc1[N+](=O)[O-]	mol7410	CNc1nc(N(C)C)ncc1[N+](=O)[O-]
2.85	IUPAC digitized pKa	1	0	CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-],CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-],CNc1ncnc([NH+](C)C)c1[N+](=O)[O-],C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]	CNc1ncnc(N(C)C)c1[N+](=O)[O-]	mol7411	CNc1ncnc(N(C)C)c1[N+](=O)[O-]
2.9	AttenGpKa training set	1	0	CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-],CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-],CNc1ncnc([NH+](C)C)c1[N+](=O)[O-],C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]	CNc1ncnc(N(C)C)c1[N+](=O)[O-]	mol7411	CNc1ncnc(N(C)C)c1[N+](=O)[O-]
5.02	IUPAC digitized pKa	1	0	CSc1ccnc([NH+](C)C)n1,CSc1cc[nH+]c(N(C)C)n1,CSc1ccnc(N(C)C)[nH+]1	CSc1ccnc(N(C)C)n1	mol7412	CSc1ccnc(N(C)C)n1
5.04	AttenGpKa training set	1	0	CSc1ccnc([NH+](C)C)n1,CSc1cc[nH+]c(N(C)C)n1,CSc1ccnc(N(C)C)[nH+]1	CSc1ccnc(N(C)C)n1	mol7412	CSc1ccnc(N(C)C)n1
5.71	IUPAC digitized pKa	1	0	CSc1nccc(N(C)C)[nH+]1,CSc1nc(N(C)C)cc[nH+]1,CSc1nccc([NH+](C)C)n1	CSc1nccc(N(C)C)n1	mol7413	CSc1nccc(N(C)C)n1
5.73	AttenGpKa training set	1	0	CSc1nccc(N(C)C)[nH+]1,CSc1nc(N(C)C)cc[nH+]1,CSc1nccc([NH+](C)C)n1	CSc1nccc(N(C)C)n1	mol7413	CSc1nccc(N(C)C)n1
4.55	IUPAC digitized pKa	1	0	CSc1cc(N(C)C)nc[nH+]1,CSc1cc([NH+](C)C)ncn1,CSc1cc(N(C)C)[nH+]cn1	CSc1cc(N(C)C)ncn1	mol7414	CSc1cc(N(C)C)ncn1
4.57	AttenGpKa training set	1	0	CSc1cc(N(C)C)nc[nH+]1,CSc1cc([NH+](C)C)ncn1,CSc1cc(N(C)C)[nH+]cn1	CSc1cc(N(C)C)ncn1	mol7414	CSc1cc(N(C)C)ncn1
11.26	IUPAC digitized pKa	1	0	CN(C)c1ccc(-c2c[nH+]c(=N)n(C)c2)cc1,CN(C)c1ccc(-c2cnc(=[NH2+])n(C)c2)cc1,Cn1cc(-c2ccc([NH+](C)C)cc2)cnc1=N	CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1	mol7415	CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1
3.19	IUPAC digitized pKa	2	1	Cn1cc(-c2ccc([NH+](C)C)cc2)c[nH+]c1=N,Cn1cc(-c2ccc([NH+](C)C)cc2)cnc1=[NH2+],CN(C)c1ccc(-c2c[nH+]c(=[NH2+])n(C)c2)cc1	CN(C)c1ccc(-c2c[nH+]c(=N)n(C)c2)cc1,CN(C)c1ccc(-c2cnc(=[NH2+])n(C)c2)cc1,Cn1cc(-c2ccc([NH+](C)C)cc2)cnc1=N	mol7415	CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1
4.31	IUPAC digitized pKa	1	0	COc1ncc(-c2ccc([NH+](C)C)cc2)cn1,COc1ncc(-c2ccc(N(C)C)cc2)c[nH+]1	COc1ncc(-c2ccc(N(C)C)cc2)cn1	mol1613	COc1ncc(-c2ccc(N(C)C)cc2)cn1
4.72	IUPAC digitized pKa	1	0	CNc1ncc(-c2ccc([NH+](C)C)cc2)cn1,CNc1ncc(-c2ccc(N(C)C)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(N(C)C)cc2)cn1	CNc1ncc(-c2ccc(N(C)C)cc2)cn1	mol7416	CNc1ncc(-c2ccc(N(C)C)cc2)cn1
2.82	IUPAC digitized pKa	2	1	C[NH2+]c1ncc(-c2ccc([NH+](C)C)cc2)cn1,CNc1[nH+]cc(-c2ccc(N(C)C)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(N(C)C)cc2)c[nH+]1,CNc1ncc(-c2ccc([NH+](C)C)cc2)c[nH+]1	CNc1ncc(-c2ccc([NH+](C)C)cc2)cn1,CNc1ncc(-c2ccc(N(C)C)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(N(C)C)cc2)cn1	mol7416	CNc1ncc(-c2ccc(N(C)C)cc2)cn1
7.56	IUPAC digitized pKa	1	0	CNc1cc(C)[nH+]c(C)n1,CNc1cc(C)nc(C)[nH+]1,C[NH2+]c1cc(C)nc(C)n1	CNc1cc(C)nc(C)n1	mol7417	CNc1cc(C)nc(C)n1
4.41	IUPAC digitized pKa	1	0	CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)[nH+]1,C[NH2+]c1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1	CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1	mol7418	CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1
5.12	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)c(-c2ccccc2)c(C)n1,CNc1nc(C)c(-c2ccccc2)c(C)[nH+]1	CNc1nc(C)c(-c2ccccc2)c(C)n1	mol7419	CNc1nc(C)c(-c2ccccc2)c(C)n1
5.58	IUPAC digitized pKa	1	0	CCCc1c(C)nc(NC)[nH+]c1C,CCCc1c(C)nc([NH2+]C)nc1C	CCCc1c(C)nc(NC)nc1C	mol7420	CCCc1c(C)nc(NC)nc1C
4.08	IUPAC digitized pKa	1	0	CC#Cc1c(C)nc(NC)[nH+]c1C,CC#Cc1c(C)nc([NH2+]C)nc1C	CC#Cc1c(C)nc(NC)nc1C	mol7421	CC#Cc1c(C)nc(NC)nc1C
4.87	IUPAC digitized pKa	1	0	C#CCc1c(C)nc([NH2+]C)nc1C,C#CCc1c(C)nc(NC)[nH+]c1C	C#CCc1c(C)nc(NC)nc1C	mol7422	C#CCc1c(C)nc(NC)nc1C
4.0	IUPAC digitized pKa	1	0	CSc1cc(C)[nH+]c(C)n1,CSc1cc(C)nc(C)[nH+]1	CSc1cc(C)nc(C)n1	mol7423	CSc1cc(C)nc(C)n1
2.12	IUPAC digitized pKa	1	0	CSc1nc(C)cc(C)[nH+]1	CSc1nc(C)cc(C)n1	mol7424	CSc1nc(C)cc(C)n1
2.11999988555908	QSARToolbox	1	0	CSc1nc(C)cc(C)[nH+]1	CSc1nc(C)cc(C)n1	mol7424	CSc1nc(C)cc(C)n1
4.06	IUPAC digitized pKa	1	0	CC(C)CC[C@@H](C)Nc1nccc[nH+]1,CC(C)CC[C@@H](C)[NH2+]c1ncccn1	CC(C)CC[C@@H](C)Nc1ncccn1	mol7425	CC(C)CCC(C)Nc1ncccn1
7.8	IUPAC digitized pKa	1	0	Cc1cc([NH2+][C@@H](C)CCC(C)C)nc(C)n1,Cc1cc(N[C@@H](C)CCC(C)C)nc(C)[nH+]1,Cc1cc(N[C@@H](C)CCC(C)C)[nH+]c(C)n1	Cc1cc(N[C@@H](C)CCC(C)C)nc(C)n1	mol7426	Cc1cc(NC(C)CCC(C)C)nc(C)n1
5.4	IUPAC digitized pKa	1	0	Cc1cc(C)nc([NH2+][C@H](C)CCC(C)C)n1,Cc1cc(C)[nH+]c(N[C@H](C)CCC(C)C)n1	Cc1cc(C)nc(N[C@H](C)CCC(C)C)n1	mol7427	Cc1cc(C)nc(NC(C)CCC(C)C)n1
5.14	IUPAC digitized pKa	1	0	CCC[NH2+]c1nc(C)cc(C)n1,CCCNc1nc(C)cc(C)[nH+]1	CCCNc1nc(C)cc(C)n1	mol7428	CCCNc1nc(C)cc(C)n1
4.37	IUPAC digitized pKa	1	0	C#CC[NH2+]c1nc(C)cc(C)n1,C#CCNc1nc(C)cc(C)[nH+]1	C#CCNc1nc(C)cc(C)n1	mol7429	C#CCNc1nc(C)cc(C)n1
3.01	IUPAC digitized pKa	1	0	c1ccc(C([NH2+]c2ncccn2)c2ccccc2)cc1,c1ccc(C(Nc2nccc[nH+]2)c2ccccc2)cc1	c1ccc(C(Nc2ncccn2)c2ccccc2)cc1	mol7431	c1ccc(C(Nc2ncccn2)c2ccccc2)cc1
4.28	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(NC(c2ccccc2)c2ccccc2)n1,Cc1cc(C)nc([NH2+]C(c2ccccc2)c2ccccc2)n1	Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1	mol7432	Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1
2.85	IUPAC digitized pKa	1	0	CCOC(=O)COn1c(C)cc(C)[nH+]c1=O	CCOC(=O)COn1c(C)cc(C)nc1=O	mol7434	CCOC(=O)COn1c(C)cc(C)nc1=O
5.04	IUPAC digitized pKa	1	0	CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)[NH+]=C1O,CC[C@]1(CCN2CCOCC2)C(=O)[NH+]=C(O)N=C1O,CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C([O-])[NH+]=C1O,CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C(O)N=C1O,CC[C@]1(CC[NH+]2CCOCC2)C(=O)[NH+]=C(O)N=C1[O-]	CC[C@]1(CCN2CCOCC2)C(=O)N=C([O-])[NH+]=C1O,CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,CC[C@]1(CCN2CCOCC2)C(=O)[NH+]=C(O)N=C1[O-],CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C([O-])N=C1O,CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C(O)N=C1[O-]	mol7437	CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O
7.9	IUPAC digitized pKa	0	-1	CC[C@]1(CCN2CCOCC2)C(=O)N=C([O-])[NH+]=C1O,CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,CC[C@]1(CCN2CCOCC2)C(=O)[NH+]=C(O)N=C1[O-],CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C([O-])N=C1O,CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C(O)N=C1[O-]	CC[C@]1(CCN2CCOCC2)C(=O)N=C([O-])N=C1O,CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)N=C1[O-],CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C([O-])N=C1[O-]	mol7437	CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O
0.67	IUPAC digitized pKa	1	0	CCn1cc(C)c(O)[nH+]c1=O	CCn1cc(C)c(O)nc1=O	mol7439	CCn1cc(C)c(O)nc1=O
0.45	IUPAC digitized pKa	1	0	CCn1ccc(O)[nH+]c1=O	CCn1ccc(O)nc1=O	mol7440	CCn1ccc(O)nc1=O
11.84	IUPAC digitized pKa	1	0	CCn1ccc[nH+]c1=NC,CCn1cccnc1=[NH+]C	CCn1cccnc1=NC	mol7441	CCn1cccnc1=NC
2.75	IUPAC digitized pKa	1	0	CCn1cc(C)c[nH+]c1=O	CCn1cc(C)cnc1=O	mol7442	CCn1cc(C)cnc1=O
3.42	IUPAC digitized pKa	1	0	CCn1c(C)cc[nH+]c1=O	CCn1c(C)ccnc1=O	mol7443	CCn1c(C)ccnc1=O
2.6	IUPAC digitized pKa	1	0	CCn1ccc[nH+]c1=O	CCn1cccnc1=O	mol7444	CCn1cccnc1=O
5.9	IUPAC digitized pKa	2	1	CCC1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N(CC[NH+]2CCOCC2)C1=O	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CC[NH+]2CCOCC2)C1=O	mol7445	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O
4.91	IUPAC digitized pKa	1	0	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CC[NH+]2CCOCC2)C1=O	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O	mol7445	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O
5.74	IUPAC digitized pKa	1	0	CC[C@@]1(c2ccccc2)C(=O)N(C)C(=O)N(CC[NH+]2CCOCC2)C1=O	CC[C@@]1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O	mol7446	CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O
12.02	IUPAC digitized pKa	1	0	CCN=c1[nH+]cccn1C,CC[NH+]=c1ncccn1C	CCN=c1ncccn1C	mol7447	CCN=c1ncccn1C
5.63	IUPAC digitized pKa	1	0	CC[C@]1(c2ccccc2)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1O,CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)[NH+]=C1O	CC[C@]1(c2ccccc2)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-],CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O	mol7448	CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O
8.49	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-],CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O	CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1[O-]	mol7448	CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O
5.44	IUPAC digitized pKa	1	0	CC[C@@]1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1O,CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)[NH+]=C1O	CC[C@@]1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-],CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O	mol7449	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O
7.86	IUPAC digitized pKa	0	-1	CC[C@@]1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-],CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O	CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1[O-]	mol7449	CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O
6.73	IUPAC digitized pKa	1	0	CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)[NH+]=C1O,CC[C@@]1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)C(=O)N=C1O	CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,CC[C@@]1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)C(=O)N=C1[O-]	mol7450	CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O
8.17	IUPAC digitized pKa	0	-1	CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,CC[C@@]1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)C(=O)N=C1[O-]	CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1[O-]	mol7450	CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O
0.7	IUPAC digitized pKa	1	0	CCSc1nccc[nH+]1	CCSc1ncccn1	mol7451	CCSc1ncccn1
0.699999988079071	QSARToolbox	1	0	CCSc1nccc[nH+]1	CCSc1ncccn1	mol7451	CCSc1ncccn1
2.6	IUPAC digitized pKa	1	0	CCSc1ccnc[nH+]1,CCSc1cc[nH+]cn1	CCSc1ccncn1	mol7452	CCSc1ccncn1
2.59999990463257	QSARToolbox	1	0	CCSc1ccnc[nH+]1,CCSc1cc[nH+]cn1	CCSc1ccncn1	mol7452	CCSc1ccncn1
10.62	IUPAC digitized pKa	1	0	Cn1cc(-c2ccc(F)cc2)cnc1=[NH2+],Cn1cc(-c2ccc(F)cc2)c[nH+]c1=N	Cn1cc(-c2ccc(F)cc2)cnc1=N	mol7453	Cn1cc(-c2ccc(F)cc2)cnc1=N
3.39	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccc(F)cc2)cn1,CNc1ncc(-c2ccc(F)cc2)c[nH+]1	CNc1ncc(-c2ccc(F)cc2)cn1	mol7454	CNc1ncc(-c2ccc(F)cc2)cn1
4.95	IUPAC digitized pKa	1	0	CNc1nc[nH+]c(NC)c1NC=O,CNc1ncnc([NH2+]C)c1NC=O	CNc1ncnc(NC)c1NC=O	mol7455	CNc1ncnc(NC)c1NC=O
5.0	AttenGpKa training set	1	0	CNc1nc[nH+]c(NC)c1NC=O,CNc1ncnc([NH2+]C)c1NC=O	CNc1ncnc(NC)c1NC=O	mol7455	CNc1ncnc(NC)c1NC=O
4.12	IUPAC digitized pKa	1	0	CNc1nc(SC)nc([NH2+]C)c1NC=O,CNc1nc(SC)[nH+]c(NC)c1NC=O	CNc1nc(SC)nc(NC)c1NC=O	mol7456	CNc1nc(SC)nc(NC)c1NC=O
4.17	AttenGpKa training set	1	0	CNc1nc(SC)nc([NH2+]C)c1NC=O,CNc1nc(SC)[nH+]c(NC)c1NC=O	CNc1nc(SC)nc(NC)c1NC=O	mol7456	CNc1nc(SC)nc(NC)c1NC=O
3.87	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c(SC)c1NC=O,CNc1[nH+]c(C)nc(SC)c1NC=O,C[NH2+]c1nc(C)nc(SC)c1NC=O	CNc1nc(C)nc(SC)c1NC=O	mol7457	CNc1nc(C)nc(SC)c1NC=O
3.92	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(SC)c1NC=O,CNc1[nH+]c(C)nc(SC)c1NC=O,C[NH2+]c1nc(C)nc(SC)c1NC=O	CNc1nc(C)nc(SC)c1NC=O	mol7457	CNc1nc(C)nc(SC)c1NC=O
9.75	IUPAC digitized pKa	1	0	C1CNC[NH2+]C1	C1CNCNC1	mol7458	C1CNCNC1
8.84	Datawarrior	1	0	C1CNC[NH2+]C1	C1CNCNC1	mol7458	C1CNCNC1
4.71	Datawarrior	2	1	C1C[NH2+]C[NH2+]C1	C1CNC[NH2+]C1	mol7458	C1CNCNC1
8.8400002	OCHEM	1	0	C1CNC[NH2+]C1	C1CNCNC1	mol7458	C1CNCNC1
4.13	IUPAC digitized pKa	1	0	CCCCCC[NH2+]c1ncccn1,CCCCCCNc1nccc[nH+]1	CCCCCCNc1ncccn1	mol7459	CCCCCCNc1ncccn1
4.55	IUPAC digitized pKa	1	0	NNc1nccc[nH+]1,N[NH2+]c1ncccn1,[NH3+]Nc1ncccn1	NNc1ncccn1	mol7460	NNc1ncccn1
-0.46	IUPAC digitized pKa	2	1	[NH3+]Nc1nccc[nH+]1,[NH3+][NH2+]c1ncccn1,N[NH2+]c1nccc[nH+]1,NNc1[nH+]ccc[nH+]1	NNc1nccc[nH+]1,N[NH2+]c1ncccn1,[NH3+]Nc1ncccn1	mol7460	NNc1ncccn1
4.25	OCHEM	1	0	NNc1nccc[nH+]1,N[NH2+]c1ncccn1,[NH3+]Nc1ncccn1	NNc1ncccn1	mol7460	NNc1ncccn1
4.55000019073486	QSARToolbox	1	0	NNc1nccc[nH+]1,N[NH2+]c1ncccn1,[NH3+]Nc1ncccn1	NNc1ncccn1	mol7460	NNc1ncccn1
2.72	IUPAC digitized pKa	1	0	COc1ncnc([NH2+]N)c1[N+](=O)[O-],COc1nc[nH+]c(NN)c1[N+](=O)[O-],COc1ncnc(N[NH3+])c1[N+](=O)[O-],COc1[nH+]cnc(NN)c1[N+](=O)[O-]	COc1ncnc(NN)c1[N+](=O)[O-]	mol7461	COc1ncnc(NN)c1[N+](=O)[O-]
2.72000002861023	QSARToolbox	1	0	COc1ncnc([NH2+]N)c1[N+](=O)[O-],COc1nc[nH+]c(NN)c1[N+](=O)[O-],COc1ncnc(N[NH3+])c1[N+](=O)[O-],COc1[nH+]cnc(NN)c1[N+](=O)[O-]	COc1ncnc(NN)c1[N+](=O)[O-]	mol7461	COc1ncnc(NN)c1[N+](=O)[O-]
2.58	IUPAC digitized pKa	1	0	N[NH2+]c1ncncc1[N+](=O)[O-],NNc1[nH+]cncc1[N+](=O)[O-],[NH3+]Nc1ncncc1[N+](=O)[O-],NNc1nc[nH+]cc1[N+](=O)[O-]	NNc1ncncc1[N+](=O)[O-]	mol7462	NNc1ncncc1[N+](=O)[O-]
2.57999992370605	QSARToolbox	1	0	N[NH2+]c1ncncc1[N+](=O)[O-],NNc1[nH+]cncc1[N+](=O)[O-],[NH3+]Nc1ncncc1[N+](=O)[O-],NNc1nc[nH+]cc1[N+](=O)[O-]	NNc1ncncc1[N+](=O)[O-]	mol7462	NNc1ncncc1[N+](=O)[O-]
3.77	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
10.5	IUPAC digitized pKa	0	-1	Cc1cc(C)nc(O)n1	Cc1cc(C)nc([O-])n1	mol1614	Cc1cc(C)nc(O)n1
3.75	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
9.9	IUPAC digitized pKa	0	-1	Cc1cc(C)nc(O)n1	Cc1cc(C)nc([O-])n1	mol1614	Cc1cc(C)nc(O)n1
10.0	OCHEM	0	-1	Cc1cc(C)nc(O)n1	Cc1cc(C)nc([O-])n1	mol1614	Cc1cc(C)nc(O)n1
3.76999998092651	QSARToolbox	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
1.5	QSARToolbox	1	0	Cc1cc(C)[nH+]c(O)n1	Cc1cc(C)nc(O)n1	mol1614	Cc1cc(C)nc(O)n1
9.89999961853027	QSARToolbox	0	-1	Cc1cc(C)nc(O)n1	Cc1cc(C)nc([O-])n1	mol1614	Cc1cc(C)nc(O)n1
3.01	IUPAC digitized pKa	1	0	Cc1cc(O)nc(C)[nH+]1,Cc1cc(O)[nH+]c(C)n1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
9.82	IUPAC digitized pKa	0	-1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	Cc1cc([O-])nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
3.09999990463257	QSARToolbox	1	0	Cc1cc(O)nc(C)[nH+]1,Cc1cc(O)[nH+]c(C)n1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
9.81999969482422	QSARToolbox	0	-1	Cc1cc([O-])nc(C)[nH+]1,Cc1cc(O)nc(C)n1	Cc1cc([O-])nc(C)n1	mol1615	Cc1cc(O)nc(C)n1
4.17	IUPAC digitized pKa	1	0	CCCc1c(C)nc(O)[nH+]c1C	CCCc1c(C)nc(O)nc1C	mol1616	CCCc1c(C)nc(O)nc1C
10.89	IUPAC digitized pKa	0	-1	CCCc1c(C)nc(O)nc1C	CCCc1c(C)nc([O-])nc1C	mol1616	CCCc1c(C)nc(O)nc1C
4.17000007629395	QSARToolbox	1	0	CCCc1c(C)nc(O)[nH+]c1C	CCCc1c(C)nc(O)nc1C	mol1616	CCCc1c(C)nc(O)nc1C
1.88999998569489	QSARToolbox	1	0	CCCc1c(C)nc(O)[nH+]c1C	CCCc1c(C)nc(O)nc1C	mol1616	CCCc1c(C)nc(O)nc1C
2.67	IUPAC digitized pKa	1	0	CC#Cc1c(C)nc(O)[nH+]c1C	CC#Cc1c(C)nc(O)nc1C	mol1617	CC#Cc1c(C)nc(O)nc1C
9.49	IUPAC digitized pKa	0	-1	CC#Cc1c(C)nc(O)nc1C	CC#Cc1c(C)nc([O-])nc1C	mol1617	CC#Cc1c(C)nc(O)nc1C
3.51	IUPAC digitized pKa	1	0	C#CCc1c(C)nc(O)[nH+]c1C	C#CCc1c(C)nc(O)nc1C	mol1618	C#CCc1c(C)nc(O)nc1C
10.25	IUPAC digitized pKa	0	-1	C#CCc1c(C)nc(O)nc1C	C#CCc1c(C)nc([O-])nc1C	mol1618	C#CCc1c(C)nc(O)nc1C
3.53	IUPAC digitized pKa	1	0	OCCNc1nccc[nH+]1,OCC[NH2+]c1ncccn1	OCCNc1ncccn1	mol7463	OCCNc1ncccn1
4.64	IUPAC digitized pKa	1	0	OCC[NH2+]c1ccnc(O)n1,OCCNc1ccnc(O)[nH+]1,OCCNc1cc[nH+]c(O)n1	OCCNc1ccnc(O)n1,[O-]c1nccc([NH2+]CCO)n1	mol7464	OCCNc1ccnc(O)n1
-0.66	IUPAC digitized pKa	1	0	CC(C)c1c(S)nc[nH+]c1O,CC(C)c1c(O)nc[nH+]c1S	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	mol7465	CC(C)c1c(O)ncnc1S
5.1	IUPAC digitized pKa	0	-1	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
12.3	IUPAC digitized pKa	-1	-2	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	CC(C)c1c([O-])ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
-0.660000026226044	QSARToolbox	1	0	CC(C)c1c(S)nc[nH+]c1O,CC(C)c1c(O)nc[nH+]c1S	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	mol7465	CC(C)c1c(O)ncnc1S
5.09999990463257	QSARToolbox	0	-1	CC(C)c1c([O-])nc[nH+]c1S,CC(C)c1c([S-])nc[nH+]c1O,CC(C)c1c(O)ncnc1S	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
12.3000001907349	QSARToolbox	-1	-2	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	CC(C)c1c([O-])ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
4.33	IUPAC digitized pKa	0	-1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	[O-]c1cc(S)ncn1,Oc1cc([S-])ncn1	mol7467	Oc1cc(S)ncn1
10.52	IUPAC digitized pKa	-1	-2	[O-]c1cc(S)ncn1,Oc1cc([S-])ncn1	[O-]c1cc([S-])ncn1	mol7467	Oc1cc(S)ncn1
-1.70000004768372	QSARToolbox	1	0	Oc1cc(S)nc[nH+]1,Oc1cc(S)[nH+]cn1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	mol7467	Oc1cc(S)ncn1
4.32999992370606	QSARToolbox	0	-1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	[O-]c1cc(S)ncn1,Oc1cc([S-])ncn1	mol7467	Oc1cc(S)ncn1
1.51999998092651	QSARToolbox	1	0	Oc1cc(S)nc[nH+]1,Oc1cc(S)[nH+]cn1	[O-]c1cc(S)[nH+]cn1,Oc1cc(S)ncn1,Oc1cc([S-])nc[nH+]1	mol7467	Oc1cc(S)ncn1
-1.16	IUPAC digitized pKa	1	0	Cc1c(S)nc[nH+]c1O,Cc1c(O)nc[nH+]c1S	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	mol7468	Cc1c(O)ncnc1S
4.97	IUPAC digitized pKa	0	-1	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	mol7468	Cc1c(O)ncnc1S
11.74	IUPAC digitized pKa	-1	-2	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	Cc1c([O-])ncnc1[S-]	mol7468	Cc1c(O)ncnc1S
11.75	OCHEM	-1	-2	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	Cc1c([O-])ncnc1[S-]	mol7468	Cc1c(O)ncnc1S
-1.1599999666214	QSARToolbox	1	0	Cc1c(S)nc[nH+]c1O,Cc1c(O)nc[nH+]c1S	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	mol7468	Cc1c(O)ncnc1S
4.96999979019165	QSARToolbox	0	-1	Cc1c(O)ncnc1S,Cc1c([S-])nc[nH+]c1O,Cc1c([O-])nc[nH+]c1S	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	mol7468	Cc1c(O)ncnc1S
11.7399997711182	QSARToolbox	-1	-2	Cc1c(O)ncnc1[S-],Cc1c([O-])ncnc1S	Cc1c([O-])ncnc1[S-]	mol7468	Cc1c(O)ncnc1S
-0.1	IUPAC digitized pKa	1	0	COc1cc(O)[nH+]cn1,COc1cc(O)nc[nH+]1	COc1cc(O)ncn1,COc1cc([O-])nc[nH+]1	mol1619	COc1cc(O)ncn1
8.47	IUPAC digitized pKa	0	-1	COc1cc(O)ncn1,COc1cc([O-])nc[nH+]1	COc1cc([O-])ncn1	mol1619	COc1cc(O)ncn1
8.86	IUPAC digitized pKa	0	-1	COc1ccc(-c2cnc(O)nc2)cc1	COc1ccc(-c2cnc([O-])nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
8.56	OCHEM	0	-1	COc1ccc(-c2cnc(O)nc2)cc1	COc1ccc(-c2cnc([O-])nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
1.9099999666214	QSARToolbox	1	0	COc1ccc(-c2cnc(O)[nH+]c2)cc1	COc1ccc(-c2cnc(O)nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
8.85999965667725	QSARToolbox	0	-1	COc1ccc(-c2cnc(O)nc2)cc1	COc1ccc(-c2cnc([O-])nc2)cc1	mol2525	COc1ccc(-c2cnc(O)nc2)cc1
2.29	IUPAC digitized pKa	1	0	Cc1c[nH+]cnc1O,Cc1cnc[nH+]c1O	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	mol1620	Cc1cncnc1O
9.17	IUPAC digitized pKa	0	-1	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	Cc1cncnc1[O-]	mol1620	Cc1cncnc1O
8.87	OCHEM	0	-1	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	Cc1cncnc1[O-]	mol1620	Cc1cncnc1O
2.28999996185303	QSARToolbox	1	0	Cc1c[nH+]cnc1O,Cc1cnc[nH+]c1O	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	mol1620	Cc1cncnc1O
9.17000007629395	QSARToolbox	0	-1	Cc1cncnc1O,Cc1c[nH+]cnc1[O-]	Cc1cncnc1[O-]	mol1620	Cc1cncnc1O
9.12	IUPAC digitized pKa	0	-1	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	CSc1ncnc([O-])c1C	mol2194	CSc1ncnc(O)c1C
9.17	OCHEM	0	-1	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	CSc1ncnc([O-])c1C	mol2194	CSc1ncnc(O)c1C
-0.300000011920929	QSARToolbox	1	0	CSc1nc[nH+]c(O)c1C,CSc1[nH+]cnc(O)c1C	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	mol2194	CSc1ncnc(O)c1C
9.11999988555908	QSARToolbox	0	-1	CSc1[nH+]cnc([O-])c1C,CSc1ncnc(O)c1C	CSc1ncnc([O-])c1C	mol2194	CSc1ncnc(O)c1C
8.52	IUPAC digitized pKa	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
8.47	OCHEM	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
-0.109999999403954	QSARToolbox	1	0	CSc1cc(O)[nH+]cn1,CSc1cc(O)nc[nH+]1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	mol1621	CSc1cc(O)ncn1
-7.30000019073486	QSARToolbox	2	1	CSc1cc(O)[nH+]c[nH+]1	CSc1cc(O)[nH+]cn1,CSc1cc(O)nc[nH+]1	mol1621	CSc1cc(O)ncn1
8.52000045776367	QSARToolbox	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
8.47000026702881	QSARToolbox	0	-1	CSc1cc(O)ncn1,CSc1cc([O-])nc[nH+]1	CSc1cc([O-])ncn1	mol1621	CSc1cc(O)ncn1
8.17	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	O=[N+]([O-])c1ccc(-c2cnc([O-])nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
7.87	OCHEM	0	-1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	O=[N+]([O-])c1ccc(-c2cnc([O-])nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
1.41999995708466	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-c2cnc(O)[nH+]c2)cc1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
8.17000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1	O=[N+]([O-])c1ccc(-c2cnc([O-])nc2)cc1	mol1622	O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1
3.57	IUPAC digitized pKa	1	0	[O-]c1cc[nH+]c([NH+]2CCCCC2)n1,Oc1ccnc(N2CCCCC2)[nH+]1,Oc1ccnc([NH+]2CCCCC2)n1,Oc1cc[nH+]c(N2CCCCC2)n1	[O-]c1ccnc([NH+]2CCCCC2)n1,Oc1ccnc(N2CCCCC2)n1,[O-]c1cc[nH+]c(N2CCCCC2)n1	mol7469	Oc1ccnc(N2CCCCC2)n1
9.49	IUPAC digitized pKa	0	-1	[O-]c1ccnc([NH+]2CCCCC2)n1,Oc1ccnc(N2CCCCC2)n1,[O-]c1cc[nH+]c(N2CCCCC2)n1	[O-]c1ccnc(N2CCCCC2)n1	mol7469	Oc1ccnc(N2CCCCC2)n1
8.74	IUPAC digitized pKa	0	-1	Cc1ccc(-c2cnc(O)nc2)cc1	Cc1ccc(-c2cnc([O-])nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
8.44	OCHEM	0	-1	Cc1ccc(-c2cnc(O)nc2)cc1	Cc1ccc(-c2cnc([O-])nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
1.96000003814697	QSARToolbox	1	0	Cc1ccc(-c2cnc(O)[nH+]c2)cc1	Cc1ccc(-c2cnc(O)nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
8.73999977111816	QSARToolbox	0	-1	Cc1ccc(-c2cnc(O)nc2)cc1	Cc1ccc(-c2cnc([O-])nc2)cc1	mol2195	Cc1ccc(-c2cnc(O)nc2)cc1
4.21	IUPAC digitized pKa	1	0	Cc1nc(O)[nH+]c(C)c1C	Cc1nc(O)nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
10.85	IUPAC digitized pKa	0	-1	Cc1nc(O)nc(C)c1C	Cc1nc([O-])nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
10.55	OCHEM	0	-1	Cc1nc(O)nc(C)c1C	Cc1nc([O-])nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
4.21000003814697	QSARToolbox	1	0	Cc1nc(O)[nH+]c(C)c1C	Cc1nc(O)nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
1.85000002384186	QSARToolbox	1	0	Cc1nc(O)[nH+]c(C)c1C	Cc1nc(O)nc(C)c1C	mol1623	Cc1nc(O)nc(C)c1C
2.39	IUPAC digitized pKa	1	0	CNc1ncc(I)c[nH+]1,C[NH2+]c1ncc(I)cn1	CNc1ncc(I)cn1	mol7470	CNc1ncc(I)cn1
5.36	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(NCC(C)C)n1,Cc1cc(C)nc([NH2+]CC(C)C)n1	Cc1cc(C)nc(NCC(C)C)n1	mol7472	Cc1cc(C)nc(NCC(C)C)n1
7.49	IUPAC digitized pKa	1	0	Cc1cc(NCC(C)C)[nH+]c(C)n1,Cc1cc([NH2+]CC(C)C)nc(C)n1,Cc1cc(NCC(C)C)nc(C)[nH+]1	Cc1cc(NCC(C)C)nc(C)n1	mol7473	Cc1cc(NCC(C)C)nc(C)n1
4.14	IUPAC digitized pKa	1	0	CC(C)CCNc1nccc[nH+]1,CC(C)CC[NH2+]c1ncccn1	CC(C)CCNc1ncccn1	mol7474	CC(C)CCNc1ncccn1
5.37	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(NCCC(C)C)n1,Cc1cc(C)nc([NH2+]CCC(C)C)n1	Cc1cc(C)nc(NCCC(C)C)n1	mol7475	Cc1cc(C)nc(NCCC(C)C)n1
7.73	IUPAC digitized pKa	1	0	Cc1cc(NCCC(C)C)[nH+]c(C)n1,Cc1cc([NH2+]CCC(C)C)nc(C)n1,Cc1cc(NCCC(C)C)nc(C)[nH+]1	Cc1cc(NCCC(C)C)nc(C)n1	mol7476	Cc1cc(NCCC(C)C)nc(C)n1
4.46	IUPAC digitized pKa	1	0	Cc1nc(OC(C)C)cc[nH+]1,Cc1nccc(OC(C)C)[nH+]1	Cc1nccc(OC(C)C)n1	mol7478	Cc1nccc(OC(C)C)n1
4.46000003814697	QSARToolbox	1	0	Cc1nc(OC(C)C)cc[nH+]1,Cc1nccc(OC(C)C)[nH+]1	Cc1nccc(OC(C)C)n1	mol7478	Cc1nccc(OC(C)C)n1
4.03	IUPAC digitized pKa	1	0	CC(C)Nc1nccc[nH+]1,CC(C)[NH2+]c1ncccn1	CC(C)Nc1ncccn1	mol7479	CC(C)Nc1ncccn1
4.05	AttenGpKa training set	1	0	CC(C)Nc1nccc[nH+]1,CC(C)[NH2+]c1ncccn1	CC(C)Nc1ncccn1	mol7479	CC(C)Nc1ncccn1
5.23	IUPAC digitized pKa	1	0	Cc1cc(C)[nH+]c(NC(C)C)n1,Cc1cc(C)nc([NH2+]C(C)C)n1	Cc1cc(C)nc(NC(C)C)n1	mol7480	Cc1cc(C)nc(NC(C)C)n1
8.18	IUPAC digitized pKa	0	-1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	Cc1cc([S-])nc(C)n1	mol7482	Cc1cc(S)nc(C)n1
8.2	OCHEM	0	-1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	Cc1cc([S-])nc(C)n1	mol7482	Cc1cc(S)nc(C)n1
1.79999995231628	QSARToolbox	1	0	Cc1cc(S)nc(C)[nH+]1,Cc1cc(S)[nH+]c(C)n1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	mol7482	Cc1cc(S)nc(C)n1
8.18000030517578	QSARToolbox	0	-1	Cc1cc(S)nc(C)n1,Cc1cc([S-])nc(C)[nH+]1	Cc1cc([S-])nc(C)n1	mol7482	Cc1cc(S)nc(C)n1
7.51	IUPAC digitized pKa	0	-1	COc1cc([S-])nc[nH+]1,COc1cc(S)ncn1	COc1cc([S-])ncn1	mol7483	COc1cc(S)ncn1
-1.98000001907349	QSARToolbox	1	0	COc1cc(S)nc[nH+]1,COc1cc(S)[nH+]cn1	COc1cc([S-])nc[nH+]1,COc1cc(S)ncn1	mol7483	COc1cc(S)ncn1
7.51000022888184	QSARToolbox	0	-1	COc1cc([S-])nc[nH+]1,COc1cc(S)ncn1	COc1cc([S-])ncn1	mol7483	COc1cc(S)ncn1
7.9	IUPAC digitized pKa	0	-1	COc1[nH+]cnc([S-])c1C,COc1ncnc(S)c1C	COc1ncnc([S-])c1C	mol7484	COc1ncnc(S)c1C
-1.5900000333786	QSARToolbox	1	0	COc1nc[nH+]c(S)c1C,COc1[nH+]cnc(S)c1C	COc1[nH+]cnc([S-])c1C,COc1ncnc(S)c1C	mol7484	COc1ncnc(S)c1C
7.90000009536743	QSARToolbox	0	-1	COc1[nH+]cnc([S-])c1C,COc1ncnc(S)c1C	COc1ncnc([S-])c1C	mol7484	COc1ncnc(S)c1C
-0.27	IUPAC digitized pKa	1	0	C[NH2+]c1cc(S)ncn1,C[NH2+]c1cc([S-])nc[nH+]1,CNc1cc(S)nc[nH+]1,CNc1cc(S)[nH+]cn1	CNc1cc(S)ncn1,C[NH2+]c1cc([S-])ncn1,CNc1cc([S-])nc[nH+]1	mol7485	CNc1cc(S)ncn1
9.64	IUPAC digitized pKa	0	-1	CNc1cc(S)ncn1,C[NH2+]c1cc([S-])ncn1,CNc1cc([S-])nc[nH+]1	CNc1cc([S-])ncn1	mol7485	CNc1cc(S)ncn1
2.7	IUPAC digitized pKa	1	0	COc1nc(C)cc(C)[nH+]1	COc1nc(C)cc(C)n1	mol7486	COc1nc(C)cc(C)n1
2.70000004768372	QSARToolbox	1	0	COc1nc(C)cc(C)[nH+]1	COc1nc(C)cc(C)n1	mol7486	COc1nc(C)cc(C)n1
4.71	IUPAC digitized pKa	1	0	COc1cc(C)[nH+]c(C)n1,COc1cc(C)nc(C)[nH+]1	COc1cc(C)nc(C)n1	mol7487	COc1cc(C)nc(C)n1
4.71000003814697	QSARToolbox	1	0	COc1cc(C)[nH+]c(C)n1,COc1cc(C)nc(C)[nH+]1	COc1cc(C)nc(C)n1	mol7487	COc1cc(C)nc(C)n1
3.57	IUPAC digitized pKa	1	0	COc1[nH+]cncc1C,COc1nc[nH+]cc1C	COc1ncncc1C	mol7491	COc1ncncc1C
3.5699999332428	QSARToolbox	1	0	COc1[nH+]cncc1C,COc1nc[nH+]cc1C	COc1ncncc1C	mol7491	COc1ncncc1C
3.44	IUPAC digitized pKa	1	0	CNc1ncc(OC)c[nH+]1,C[NH2+]c1ncc(OC)cn1	CNc1ncc(OC)cn1	mol7492	CNc1ncc(OC)cn1
2.4	IUPAC digitized pKa	1	0	COc1ccc(-c2nccc[nH+]2)cc1[N+](=O)[O-]	COc1ccc(-c2ncccn2)cc1[N+](=O)[O-]	mol7493	COc1ccc(-c2ncccn2)cc1[N+](=O)[O-]
2.94	IUPAC digitized pKa	1	0	COc1nc[nH+]cc1-c1ccccc1,COc1[nH+]cncc1-c1ccccc1	COc1ncncc1-c1ccccc1	mol7495	COc1ncncc1-c1ccccc1
2.94000005722046	QSARToolbox	1	0	COc1nc[nH+]cc1-c1ccccc1,COc1[nH+]cncc1-c1ccccc1	COc1ncncc1-c1ccccc1	mol7495	COc1ncncc1-c1ccccc1
3.54	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccc(OC)cc2)cn1,CNc1ncc(-c2ccc(OC)cc2)c[nH+]1	CNc1ncc(-c2ccc(OC)cc2)cn1	mol7496	CNc1ncc(-c2ccc(OC)cc2)cn1
0.77	IUPAC digitized pKa	1	0	COc1ncc(-c2ccc(C)cc2)c[nH+]1	COc1ncc(-c2ccc(C)cc2)cn1	mol7498	COc1ncc(-c2ccc(C)cc2)cn1
0.769999980926514	QSARToolbox	1	0	COc1ncc(-c2ccc(C)cc2)c[nH+]1	COc1ncc(-c2ccc(C)cc2)cn1	mol7498	COc1ncc(-c2ccc(C)cc2)cn1
4.42	IUPAC digitized pKa	1	0	CNc1cc(SC)nc[nH+]1,CNc1cc(SC)[nH+]cn1,C[NH2+]c1cc(SC)ncn1	CNc1cc(SC)ncn1	mol7499	CNc1cc(SC)ncn1
2.81	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,CNc1ncc(-c2ccc([N+](=O)[O-])cc2)c[nH+]1	CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1	mol7500	CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1
3.42	IUPAC digitized pKa	1	0	C[NH2+]c1ncc(-c2ccccc2)cn1,CNc1ncc(-c2ccccc2)c[nH+]1	CNc1ncc(-c2ccccc2)cn1	mol7501	CNc1ncc(-c2ccccc2)cn1
3.59	IUPAC digitized pKa	1	0	CNc1ncc(-c2ccc(C)cc2)c[nH+]1,C[NH2+]c1ncc(-c2ccc(C)cc2)cn1	CNc1ncc(-c2ccc(C)cc2)cn1	mol7502	CNc1ncc(-c2ccc(C)cc2)cn1
3.38	IUPAC digitized pKa	1	0	CNc1nc(C)[nH+]c(NC)c1[N+](=O)[O-],CNc1nc(C)nc([NH2+]C)c1[N+](=O)[O-]	CNc1nc(C)nc(NC)c1[N+](=O)[O-]	mol7503	CNc1nc(C)nc(NC)c1[N+](=O)[O-]
3.43	AttenGpKa training set	1	0	CNc1nc(C)[nH+]c(NC)c1[N+](=O)[O-],CNc1nc(C)nc([NH2+]C)c1[N+](=O)[O-]	CNc1nc(C)nc(NC)c1[N+](=O)[O-]	mol7503	CNc1nc(C)nc(NC)c1[N+](=O)[O-]
4.55	IUPAC digitized pKa	1	0	CNc1nccc(C)[nH+]1,CNc1nc(C)cc[nH+]1,C[NH2+]c1nccc(C)n1	CNc1nccc(C)n1	mol7504	CNc1nccc(C)n1
3.0	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc(CNc2nccc[nH+]2)cc1,O=[N+]([O-])c1ccc(C[NH2+]c2ncccn2)cc1	O=[N+]([O-])c1ccc(CNc2ncccn2)cc1	mol7511	O=[N+]([O-])c1ccc(CNc2ncccn2)cc1
1.62	IUPAC digitized pKa	1	0	O=NC[NH2+]c1ccncn1,O=NCNc1cc[nH+]cn1,O=NCNc1ccnc[nH+]1	O=NCNc1ccncn1	mol7512	O=NCNc1ccncn1
2.85	IUPAC digitized pKa	1	0	C#CC[NH2+]c1ncccn1,C#CCNc1nccc[nH+]1	C#CCNc1ncccn1	mol7514	C#CCNc1ncccn1
1.4	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	mol7515	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
6.7	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	mol7516	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
1.4	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	mol7517	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
6.82	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(N)c1N,Nc1nc(N)c([NH3+])c(N)n1,Nc1nc(N)c(N)c(N)[nH+]1,Nc1nc(N)c(N)c([NH3+])n1	Nc1nc(N)c(N)c(N)n1	mol7518	Nc1nc(N)c(N)c(N)n1
10.03	IUPAC digitized pKa	1	0	OC1(O)CNC=[NH+]C1	OC1(O)CN=CNC1	mol7519	OC1(O)CN=CNC1
10.9	IUPAC digitized pKa	1	0	O[C@@H]1CNC=[NH+]C1	O[C@H]1CN=CNC1	mol7520	OC1CN=CNC1
11.4	IUPAC digitized pKa	1	0	CC1=[NH+]C[C@H](O)CN1	CC1=NC[C@H](O)CN1	mol7521	CC1=NCC(O)CN1
11.49	IUPAC digitized pKa	1	0	C[C@@](O)(C1=[NH+]CCCN1)c1ccccc1	C[C@@](O)(C1=NCCCN1)c1ccccc1	mol7522	CC(O)(C1=NCCCN1)c1ccccc1
12.31	IUPAC digitized pKa	0	-1	C[C@@](O)(C1=NCCCN1)c1ccccc1	C[C@@](O)(C1=NCCC[N-]1)c1ccccc1,C[C@@]([O-])(C1=NCCCN1)c1ccccc1	mol7522	CC(O)(C1=NCCCN1)c1ccccc1
9.48	IUPAC digitized pKa	1	0	CNC1=[NH+]CCC(=O)N1C	CNC1=NCCC(=O)N1C	mol7523	CNC1=NCCC(=O)N1C
6.55	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(N)c1Cc1ccccc1,Nc1nc(N)c(Cc2ccccc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Cc2ccccc2)c(N)n1	mol7524	Nc1nc(N)c(Cc2ccccc2)c(N)n1
6.55000019073486	QSARToolbox	1	0	Nc1nc([NH3+])nc(N)c1Cc1ccccc1,Nc1nc(N)c(Cc2ccccc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Cc2ccccc2)c(N)n1	mol7524	Nc1nc(N)c(Cc2ccccc2)c(N)n1
5.17	IUPAC digitized pKa	1	0	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	Nc1nc(N)c(Br)c(N)n1	mol7525	Nc1nc(N)c(Br)c(N)n1
5.17000007629395	QSARToolbox	1	0	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	Nc1nc(N)c(Br)c(N)n1	mol7525	Nc1nc(N)c(Br)c(N)n1
-0.300000011920929	QSARToolbox	2	1	Nc1nc([NH3+])c(Br)c([NH3+])n1,Nc1[nH+]c(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])c(Br)c(N)[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Br,Nc1nc(N)c(Br)c([NH3+])[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Br	Nc1nc(N)c(Br)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Br,Nc1nc(N)c(Br)c([NH3+])n1	mol7525	Nc1nc(N)c(Br)c(N)n1
5.15	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(N)c1Cl,Nc1nc(N)c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c(N)[nH+]1	Nc1nc(N)c(Cl)c(N)n1	mol7526	Nc1nc(N)c(Cl)c(N)n1
5.15000009536743	QSARToolbox	1	0	Nc1nc([NH3+])nc(N)c1Cl,Nc1nc(N)c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c(N)[nH+]1	Nc1nc(N)c(Cl)c(N)n1	mol7526	Nc1nc(N)c(Cl)c(N)n1
-0.349999994039536	QSARToolbox	2	1	Nc1nc([NH3+])[nH+]c(N)c1Cl,Nc1nc([NH3+])nc([NH3+])c1Cl,Nc1nc([NH3+])c(Cl)c(N)[nH+]1,Nc1nc([NH3+])c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c([NH3+])[nH+]1,Nc1[nH+]c(N)c(Cl)c(N)[nH+]1	Nc1nc([NH3+])nc(N)c1Cl,Nc1nc(N)c(Cl)c([NH3+])n1,Nc1nc(N)c(Cl)c(N)[nH+]1	mol7526	Nc1nc(N)c(Cl)c(N)n1
6.19	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,Nc1nc(N)c(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)[nH+]1	Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1	mol7527	Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1
4.91	IUPAC digitized pKa	2	1	Nc1nc([NH3+])nc(N)c1[NH+]=Nc1ccc(Cl)cc1,Nc1nc([NH3+])nc(N)c1N=[NH+]c1ccc(Cl)cc1,Nc1nc(N)c([NH+]=Nc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])c(N=Nc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c([NH+]=[NH+]c2ccc(Cl)cc2)c(N)n1,Nc1nc([NH3+])c(N=Nc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])nc([NH3+])c1N=Nc1ccc(Cl)cc1,Nc1[nH+]c(N)c(N=Nc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c([NH3+])[nH+]1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c([NH3+])n1,Nc1nc([NH3+])[nH+]c(N)c1N=Nc1ccc(Cl)cc1,Nc1nc(N)c([NH+]=Nc2ccc(Cl)cc2)c(N)[nH+]1	Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1N=Nc1ccc(Cl)cc1,Nc1nc(N)c(N=[NH+]c2ccc(Cl)cc2)c(N)n1,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c([NH3+])n1	mol7528	Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)n1
6.84	IUPAC digitized pKa	1	0	CCc1c(N)nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1N,CCc1c(N)nc(N)[nH+]c1N	CCc1c(N)nc(N)nc1N	mol7529	CCc1c(N)nc(N)nc1N
6.84000015258789	QSARToolbox	1	0	CCc1c(N)nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1N,CCc1c(N)nc(N)[nH+]c1N	CCc1c(N)nc(N)nc1N	mol7529	CCc1c(N)nc(N)nc1N
1.54999995231628	QSARToolbox	2	1	CCc1c([NH3+])nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1[NH3+],CCc1c([NH3+])nc(N)[nH+]c1N,CCc1c(N)nc([NH3+])[nH+]c1N,CCc1c(N)[nH+]c(N)[nH+]c1N,CCc1c(N)nc(N)[nH+]c1[NH3+]	CCc1c(N)nc(N)nc1[NH3+],CCc1c(N)nc([NH3+])nc1N,CCc1c(N)nc(N)[nH+]c1N	mol7529	CCc1c(N)nc(N)nc1N
5.73	IUPAC digitized pKa	1	0	Nc1nc(N)c(NC=O)c([NH3+])n1,Nc1nc([NH3+])nc(N)c1NC=O,Nc1nc(N)c(NC=O)c(N)[nH+]1	Nc1nc(N)c(NC=O)c(N)n1	mol7530	Nc1nc(N)c(NC=O)c(N)n1
5.57	IUPAC digitized pKa	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
5.27	OCHEM	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
5.57000017166138	QSARToolbox	1	0	Nc1nc(N)c(C=O)c([NH3+])n1,Nc1nc(N)c(C=O)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1C=O	Nc1nc(N)c(C=O)c(N)n1	mol7531	Nc1nc(N)c(C=O)c(N)n1
3.22	IUPAC digitized pKa	1	0	Nc1nc(N)c([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])nc(N)c1[N+](=O)[O-]	Nc1nc(N)c([N+](=O)[O-])c(N)n1	mol7532	Nc1nc(N)c([N+](=O)[O-])c(N)n1
3.22000002861023	QSARToolbox	1	0	Nc1nc(N)c([N+](=O)[O-])c(N)[nH+]1,Nc1nc(N)c([N+](=O)[O-])c([NH3+])n1,Nc1nc([NH3+])nc(N)c1[N+](=O)[O-]	Nc1nc(N)c([N+](=O)[O-])c(N)n1	mol7532	Nc1nc(N)c([N+](=O)[O-])c(N)n1
4.97	IUPAC digitized pKa	2	1	Nc1nc([NH3+])[nH+]c(N)c1N=Nc1ccccc1,Nc1nc([NH3+])nc(N)c1[NH+]=Nc1ccccc1,Nc1nc(N)c(N=[NH+]c2ccccc2)c([NH3+])n1,Nc1[nH+]c(N)c(N=Nc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c(N=Nc2ccccc2)c([NH3+])n1,Nc1nc(N)c(N=Nc2ccccc2)c([NH3+])[nH+]1,Nc1nc(N)c(N=[NH+]c2ccccc2)c(N)[nH+]1,Nc1nc(N)c([NH+]=[NH+]c2ccccc2)c(N)n1,Nc1nc([NH3+])nc(N)c1N=[NH+]c1ccccc1,Nc1nc(N)c([NH+]=Nc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc([NH3+])c1N=Nc1ccccc1,Nc1nc([NH3+])c(N=Nc2ccccc2)c(N)[nH+]1,Nc1nc(N)c([NH+]=Nc2ccccc2)c([NH3+])n1	Nc1nc(N)c(N=Nc2ccccc2)c(N)[nH+]1,Nc1nc(N)c(N=[NH+]c2ccccc2)c(N)n1,Nc1nc([NH3+])nc(N)c1N=Nc1ccccc1,Nc1nc(N)c(N=Nc2ccccc2)c([NH3+])n1	mol7533	Nc1nc(N)c(N=Nc2ccccc2)c(N)n1
8.37	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc(O)c1CC[NH+]1CCOCC1,[O-]c1nc(O)[nH+]c(O)c1CCN1CCOCC1,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,[O-]c1nc(O)c(CC[NH+]2CCOCC2)c(O)n1	[O-]c1nc(O)nc([O-])c1CC[NH+]1CCOCC1,[O-]c1nc([O-])c(CC[NH+]2CCOCC2)c(O)n1,[O-]c1nc(O)nc(O)c1CCN1CCOCC1,[O-]c1nc(O)c(CCN2CCOCC2)c(O)n1	mol7535	Oc1nc(O)c(CCN2CCOCC2)c(O)n1
-0.12	IUPAC digitized pKa	2	1	CC(=O)Nc1[nH+]c(O)c(NC(C)=O)c(NC(C)=O)[nH+]1	CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)[nH+]1,CC(=O)Nc1nc(NC(C)=O)c(NC(C)=O)c(O)[nH+]1	mol7537	CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1
7.65	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,CC(=O)Nc1nc([O-])c(NC(C)=O)c(NC(C)=O)[nH+]1	CC(=O)Nc1nc([O-])c(NC(C)=O)c(NC(C)=O)n1	mol7537	CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1
5.96	IUPAC digitized pKa	1	0	CNc1ncnc(NC)c1[NH2+]C,CNc1nc[nH+]c(NC)c1NC,CNc1ncnc([NH2+]C)c1NC	CNc1ncnc(NC)c1NC	mol7538	CNc1ncnc(NC)c1NC
6.01	AttenGpKa training set	1	0	CNc1ncnc(NC)c1[NH2+]C,CNc1nc[nH+]c(NC)c1NC,CNc1ncnc([NH2+]C)c1NC	CNc1ncnc(NC)c1NC	mol7538	CNc1ncnc(NC)c1NC
9.86	IUPAC digitized pKa	1	0	CN(C1=[NH+]CCCS1)c1ccccc1	CN(C1=NCCCS1)c1ccccc1	mol7548	CN(C1=NCCCS1)c1ccccc1
8.49	IUPAC digitized pKa	1	0	c1ccc(NC2=[NH+]CCCS2)cc1	c1ccc(NC2=NCCCS2)cc1	mol7549	c1ccc(NC2=NCCCS2)cc1
7.86	IUPAC digitized pKa	1	0	CN1CCCSC1=[NH+]c1ccccc1	CN1CCCSC1=Nc1ccccc1	mol7550	CN1CCCSC1=Nc1ccccc1
3.15	IUPAC digitized pKa	1	0	CC(C)(C)c1[nH+]ccs1	CC(C)(C)c1nccs1	mol7551	CC(C)(C)c1nccs1
3.0	IUPAC digitized pKa	1	0	CC(C)(C)c1[nH+]ccs1	CC(C)(C)c1nccs1	mol7551	CC(C)(C)c1nccs1
3.056	IUPAC digitized pKa	1	0	CC(C)(C)c1csc[nH+]1	CC(C)(C)c1cscn1	mol7552	CC(C)(C)c1cscn1
3.04	IUPAC digitized pKa	1	0	CC(C)(C)c1csc[nH+]1	CC(C)(C)c1cscn1	mol7552	CC(C)(C)c1cscn1
5.092	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.027	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
4.937	IUPAC digitized pKa	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.02	Datawarrior	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
5.03000020980835	QSARToolbox	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol7553	CC1CN=C(C(C)(C)C)S1
1.2	IUPAC digitized pKa	1	0	Cc1csc(C(=O)O)[nH+]1	Cc1csc(C(=O)O)n1,Cc1csc(C(=O)[O-])[nH+]1	mol1625	Cc1csc(C(=O)O)n1
3.18	IUPAC digitized pKa	0	-1	Cc1csc(C(=O)O)n1,Cc1csc(C(=O)[O-])[nH+]1	Cc1csc(C(=O)[O-])n1	mol1625	Cc1csc(C(=O)O)n1
5.357	IUPAC digitized pKa	1	0	CCC1=[NH+][C@H](CC)CS1	CCC1=N[C@H](CC)CS1	mol7554	CCC1=NC(CC)CS1
5.312	IUPAC digitized pKa	1	0	CCC1=[NH+]C[C@@H](C)S1	CCC1=NC[C@@H](C)S1	mol7555	CCC1=NCC(C)S1
5.231	IUPAC digitized pKa	1	0	CCC1=[NH+]C[C@@H](C)S1	CCC1=NC[C@@H](C)S1	mol7555	CCC1=NCC(C)S1
5.163	IUPAC digitized pKa	1	0	CCC1=[NH+]C[C@@H](C)S1	CCC1=NC[C@@H](C)S1	mol7555	CCC1=NCC(C)S1
5.321	IUPAC digitized pKa	1	0	CC1=[NH+]C[C@H](C)S1	CC1=NC[C@H](C)S1	mol7556	CC1=NCC(C)S1
5.256	IUPAC digitized pKa	1	0	CC1=[NH+]C[C@H](C)S1	CC1=NC[C@H](C)S1	mol7556	CC1=NCC(C)S1
5.191	IUPAC digitized pKa	1	0	CC1=[NH+]C[C@H](C)S1	CC1=NC[C@H](C)S1	mol7556	CC1=NCC(C)S1
5.222	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1
5.164	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1
5.087	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]C[C@@H](C)S1	CC(C)C1=NC[C@@H](C)S1	mol7557	CC1CN=C(C(C)C)S1
3.92	IUPAC digitized pKa	1	0	Cc1csc(C)[nH+]1	Cc1csc(C)n1	mol7558	Cc1csc(C)n1
3.98	IUPAC digitized pKa	1	0	Cc1csc(C)[nH+]1	Cc1csc(C)n1	mol7558	Cc1csc(C)n1
3.91	IUPAC digitized pKa	1	0	Cc1c[nH+]c(C)s1	Cc1cnc(C)s1	mol7559	Cc1cnc(C)s1
3.73	IUPAC digitized pKa	1	0	Cc1[nH+]csc1C	Cc1ncsc1C	mol7560	Cc1ncsc1C
3.1	IUPAC digitized pKa	1	0	CSc1[nH+]c(C)c(C)s1	CSc1nc(C)c(C)s1	mol7561	CSc1nc(C)c(C)s1
1.69	IUPAC digitized pKa	1	0	CCOC(=O)c1sc[nH+]c1C	CCOC(=O)c1scnc1C	mol7562	CCOC(=O)c1scnc1C
3.372	IUPAC digitized pKa	1	0	CCc1[nH+]ccs1	CCc1nccs1	mol7563	CCc1nccs1
3.204	IUPAC digitized pKa	1	0	CCc1csc[nH+]1	CCc1cscn1	mol7564	CCc1cscn1
5.276	IUPAC digitized pKa	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol7565	CCC1CSC(C(C)C)=N1
5.28	Datawarrior	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol7565	CCC1CSC(C(C)C)=N1
5.2800002	OCHEM	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol7565	CCC1CSC(C(C)C)=N1
5.28000020980835	QSARToolbox	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol7565	CCC1CSC(C(C)C)=N1
5.301	IUPAC digitized pKa	1	0	CC[C@H]1CSC(C)=[NH+]1	CC[C@H]1CSC(C)=N1	mol7566	CCC1CSC(C)=N1
3.377	IUPAC digitized pKa	1	0	CC(C)Cc1[nH+]ccs1	CC(C)Cc1nccs1	mol7567	CC(C)Cc1nccs1
3.283	IUPAC digitized pKa	1	0	CC(C)c1[nH+]ccs1	CC(C)c1nccs1	mol7568	CC(C)c1nccs1
3.43	IUPAC digitized pKa	1	0	Cc1[nH+]ccs1	Cc1nccs1	mol7569	Cc1nccs1
3.4	IUPAC digitized pKa	1	0	Cc1[nH+]ccs1	Cc1nccs1	mol7569	Cc1nccs1
3.15	IUPAC digitized pKa	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.16	IUPAC digitized pKa	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.07	IUPAC digitized pKa	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.14	Datawarrior	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.1400001	OCHEM	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.14000010490417	QSARToolbox	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.13	AttenGpKa training set	1	0	Cc1csc[nH+]1	Cc1cscn1	mol7570	Cc1cscn1
3.115	IUPAC digitized pKa	1	0	Cc1c[nH+]cs1	Cc1cncs1	mol7571	Cc1cncs1
3.03	IUPAC digitized pKa	1	0	Cc1c[nH+]cs1	Cc1cncs1	mol7571	Cc1cncs1
3.1	IUPAC digitized pKa	1	0	Cc1c[nH+]cs1	Cc1cncs1	mol7571	Cc1cncs1
2.5	IUPAC digitized pKa	1	0	CSc1[nH+]c(C)cs1	CSc1nc(C)cs1	mol7572	CSc1nc(C)cs1
2.55	IUPAC digitized pKa	1	0	CSc1[nH+]cc(C)s1	CSc1ncc(C)s1	mol7573	CSc1ncc(C)s1
1.92	IUPAC digitized pKa	1	0	CSc1[nH+]ccs1	CSc1nccs1	mol7574	CSc1nccs1
3.37	IUPAC digitized pKa	1	0	CC(C)(C)Cc1[nH+]ccs1	CC(C)(C)Cc1nccs1	mol7575	CC(C)(C)Cc1nccs1
3.353	IUPAC digitized pKa	1	0	CCCc1[nH+]ccs1	CCCc1nccs1	mol7576	CCCc1nccs1
4.55	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C)s1	Cc1nc(C)c(C)s1	mol7577	Cc1nc(C)c(C)s1
4.07	IUPAC digitized pKa	1	0	CN1C(=[NH2+])S[C@H](c2ccccc2)C1=O	CN1C(=N)S[C@H](c2ccccc2)C1=O	mol7579	CN1C(=N)SC(c2ccccc2)C1=O
6.84	IUPAC digitized pKa	1	0	CN1CCSC1=[NH+]c1ccccc1	CN1CCSC1=Nc1ccccc1	mol7580	CN1CCSC1=Nc1ccccc1
5.95	IUPAC digitized pKa	1	0	Cn1c(-c2ccccc2)[nH+]oc1=N,Cn1c(-c2ccccc2)noc1=[NH2+]	Cn1c(-c2ccccc2)noc1=N	mol7582	Cn1c(-c2ccccc2)noc1=N
6.43	IUPAC digitized pKa	1	0	C[NH+]=c1onc(-c2ccccc2)n1C,CN=c1o[nH+]c(-c2ccccc2)n1C	CN=c1onc(-c2ccccc2)n1C	mol7583	CN=c1onc(-c2ccccc2)n1C
4.08	IUPAC digitized pKa	1	0	Cn1[nH+]c(-c2ccccc2)oc1=Nc1ccccc1,Cn1nc(-c2ccccc2)oc1=[NH+]c1ccccc1	Cn1nc(-c2ccccc2)oc1=Nc1ccccc1	mol7587	Cn1nc(-c2ccccc2)oc1=Nc1ccccc1
1.33	IUPAC digitized pKa	1	0	c1ccc(CNc2[nH+]nc(-c3ccccc3)o2)cc1,c1ccc(C[NH2+]c2nnc(-c3ccccc3)o2)cc1,c1ccc(CNc2n[nH+]c(-c3ccccc3)o2)cc1	c1ccc(CNc2nnc(-c3ccccc3)o2)cc1	mol7591	c1ccc(CNc2nnc(-c3ccccc3)o2)cc1
3.1	IUPAC digitized pKa	1	0	CCN(CC)c1n[nH+]c(-c2ccccc2)s1,CCN(CC)c1[nH+]nc(-c2ccccc2)s1,CC[NH+](CC)c1nnc(-c2ccccc2)s1	CCN(CC)c1nnc(-c2ccccc2)s1	mol7592	CCN(CC)c1nnc(-c2ccccc2)s1
3.09	Datawarrior	1	0	CCN(CC)c1n[nH+]c(-c2ccccc2)s1,CCN(CC)c1[nH+]nc(-c2ccccc2)s1,CC[NH+](CC)c1nnc(-c2ccccc2)s1	CCN(CC)c1nnc(-c2ccccc2)s1	mol7592	CCN(CC)c1nnc(-c2ccccc2)s1
3.0899999	OCHEM	1	0	CCN(CC)c1n[nH+]c(-c2ccccc2)s1,CCN(CC)c1[nH+]nc(-c2ccccc2)s1,CC[NH+](CC)c1nnc(-c2ccccc2)s1	CCN(CC)c1nnc(-c2ccccc2)s1	mol7592	CCN(CC)c1nnc(-c2ccccc2)s1
4.14	IUPAC digitized pKa	1	0	Cn1nc(-c2ccccc2)sc1=[NH+]c1ccccc1,Cn1[nH+]c(-c2ccccc2)sc1=Nc1ccccc1	Cn1nc(-c2ccccc2)sc1=Nc1ccccc1	mol7596	Cn1nc(-c2ccccc2)sc1=Nc1ccccc1
3.7	IUPAC digitized pKa	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
3.71	Datawarrior	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
3.94	AttenGpKa training set	1	0	Cc1nnc([NH3+])nc1C,Cc1nnc(N)[nH+]c1C,Cc1nc(N)n[nH+]c1C,Cc1n[nH+]c(N)nc1C	Cc1nnc(N)nc1C	mol7601	Cc1nnc(N)nc1C
2.82	IUPAC digitized pKa	1	0	[NH3+]Nc1nc(=O)c(Cc2ccccc2)n[nH]1,NNc1[nH]nc(Cc2ccccc2)c(=O)[nH+]1,NNc1nc(=O)c(Cc2ccccc2)[nH+][nH]1,N[NH2+]c1nc(=O)c(Cc2ccccc2)n[nH]1	NNc1nc(=O)c(Cc2ccccc2)n[nH]1	mol7602	NNc1nc(=O)c(Cc2ccccc2)n[nH]1
8.8	IUPAC digitized pKa	0	-1	NNc1nc(=O)c(Cc2ccccc2)n[nH]1	NNc1nc(=O)c(Cc2ccccc2)n[n-]1	mol7602	NNc1nc(=O)c(Cc2ccccc2)n[nH]1
6.47	IUPAC digitized pKa	1	0	Nc1n[nH+]c(Cc2ccc(Cl)cc2)c(N)n1,Nc1nc([NH3+])nnc1Cc1ccc(Cl)cc1,Nc1nnc(Cc2ccc(Cl)cc2)c([NH3+])n1,Nc1nnc(Cc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc(Cl)cc2)n[nH+]1	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1	mol7603	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1
6.46999979019165	QSARToolbox	1	0	Nc1n[nH+]c(Cc2ccc(Cl)cc2)c(N)n1,Nc1nc([NH3+])nnc1Cc1ccc(Cl)cc1,Nc1nnc(Cc2ccc(Cl)cc2)c([NH3+])n1,Nc1nnc(Cc2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc(Cl)cc2)n[nH+]1	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1	mol7603	Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1
6.07	IUPAC digitized pKa	1	0	Nc1nnc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nnc1-c1ccc(Cl)cc1,Nc1nc(N)c(-c2ccc(Cl)cc2)n[nH+]1,Nc1nnc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1n[nH+]c(-c2ccc(Cl)cc2)c(N)n1	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1	mol7604	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1
6.69999980926514	QSARToolbox	1	0	Nc1nnc(-c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc([NH3+])nnc1-c1ccc(Cl)cc1,Nc1nc(N)c(-c2ccc(Cl)cc2)n[nH+]1,Nc1nnc(-c2ccc(Cl)cc2)c([NH3+])n1,Nc1n[nH+]c(-c2ccc(Cl)cc2)c(N)n1	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1	mol7604	Nc1nnc(-c2ccc(Cl)cc2)c(N)n1
2.81	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c(NN)nc1=O,Cc1n[nH]c(N[NH3+])nc1=O,Cc1n[nH]c(NN)[nH+]c1=O,Cc1n[nH]c([NH2+]N)nc1=O	Cc1n[nH]c(NN)nc1=O	mol7605	Cc1n[nH]c(NN)nc1=O
8.94	IUPAC digitized pKa	0	-1	Cc1n[nH]c(NN)nc1=O	Cc1n[n-]c(NN)nc1=O	mol7605	Cc1n[nH]c(NN)nc1=O
2.73	IUPAC digitized pKa	1	0	NNc1nc(=O)c[nH+][nH]1,N[NH2+]c1nc(=O)cn[nH]1,[NH3+]Nc1nc(=O)cn[nH]1,NNc1[nH]ncc(=O)[nH+]1	NNc1nc(=O)cn[nH]1	mol7606	NNc1nc(=O)cn[nH]1
8.4	IUPAC digitized pKa	0	-1	NNc1nc(=O)cn[nH]1	NNc1nc(=O)cn[n-]1	mol7606	NNc1nc(=O)cn[nH]1
1.8	IUPAC digitized pKa	1	0	Nc1nc(O)nc(O)[nH+]1,[NH3+]c1nc([O-])nc(O)[nH+]1,[NH3+]c1nc(O)nc(O)n1,Nc1nc(O)[nH+]c(O)n1	Nc1nc([O-])nc(O)[nH+]1,Nc1nc(O)nc(O)n1,[NH3+]c1nc([O-])nc(O)n1	mol7608	Nc1nc(O)nc(O)n1
6.9	IUPAC digitized pKa	0	-1	Nc1nc([O-])nc(O)[nH+]1,Nc1nc(O)nc(O)n1,[NH3+]c1nc([O-])nc(O)n1	[NH3+]c1nc([O-])nc([O-])n1,Nc1nc([O-])nc(O)n1	mol7608	Nc1nc(O)nc(O)n1
13.5	IUPAC digitized pKa	-1	-2	[NH3+]c1nc([O-])nc([O-])n1,Nc1nc([O-])nc(O)n1	Nc1nc([O-])nc([O-])n1	mol7608	Nc1nc(O)nc(O)n1
3.6	IUPAC digitized pKa	0	-1	Nc1nc(S)nc(S)n1,Nc1nc([S-])nc(S)[nH+]1,[NH3+]c1nc([S-])nc(S)n1	[NH3+]c1nc([S-])nc([S-])n1,Nc1nc([S-])nc(S)n1	mol7609	Nc1nc(S)nc(S)n1
8.2	IUPAC digitized pKa	-1	-2	[NH3+]c1nc([S-])nc([S-])n1,Nc1nc([S-])nc(S)n1	Nc1nc([S-])nc([S-])n1	mol7609	Nc1nc(S)nc(S)n1
3.1	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c(O)n1,Cc1nc([O-])nc([NH3+])[nH+]1,Cc1nc(N)nc(O)[nH+]1,Cc1nc([NH3+])nc(O)n1,Cc1nc(O)nc(N)[nH+]1	Cc1nc([O-])nc(N)[nH+]1,Cc1nc([NH3+])nc([O-])n1,Cc1nc(N)nc(O)n1	mol7610	Cc1nc(N)nc(O)n1
9.2	IUPAC digitized pKa	0	-1	Cc1nc([O-])nc(N)[nH+]1,Cc1nc([NH3+])nc([O-])n1,Cc1nc(N)nc(O)n1	Cc1nc(N)nc([O-])n1	mol7610	Cc1nc(N)nc(O)n1
3.0	IUPAC digitized pKa	1	0	[NH3+]c1nc(O)nc(-c2ccccc2)n1,Nc1nc(O)[nH+]c(-c2ccccc2)n1,Nc1nc(O)nc(-c2ccccc2)[nH+]1,[NH3+]c1nc([O-])nc(-c2ccccc2)[nH+]1,Nc1nc(-c2ccccc2)nc(O)[nH+]1	[NH3+]c1nc([O-])nc(-c2ccccc2)n1,Nc1nc(O)nc(-c2ccccc2)n1,Nc1nc([O-])nc(-c2ccccc2)[nH+]1	mol7611	Nc1nc(O)nc(-c2ccccc2)n1
8.1	IUPAC digitized pKa	0	-1	[NH3+]c1nc([O-])nc(-c2ccccc2)n1,Nc1nc(O)nc(-c2ccccc2)n1,Nc1nc([O-])nc(-c2ccccc2)[nH+]1	Nc1nc([O-])nc(-c2ccccc2)n1	mol7611	Nc1nc(O)nc(-c2ccccc2)n1
4.76	IUPAC digitized pKa	1	0	CCN(CC)c1nc(OC)nc(N(CC)CC)[nH+]1,CCN(CC)c1nc(OC)nc([NH+](CC)CC)n1,CCN(CC)c1nc(OC)[nH+]c(N(CC)CC)n1	CCN(CC)c1nc(OC)nc(N(CC)CC)n1	mol7612	CCN(CC)c1nc(OC)nc(N(CC)CC)n1
4.15	IUPAC digitized pKa	1	0	CCNc1nc([NH2+]CC)nc(OC)n1,CCNc1nc(OC)nc(NCC)[nH+]1,CCNc1nc(NCC)[nH+]c(OC)n1	CCNc1nc(NCC)nc(OC)n1	mol7613	CCNc1nc(NCC)nc(OC)n1
4.28	IUPAC digitized pKa	1	0	COc1nc(NC(C)C)[nH+]c(NC(C)C)n1,COc1nc(NC(C)C)nc(NC(C)C)[nH+]1,COc1nc(NC(C)C)nc([NH2+]C(C)C)n1	COc1nc(NC(C)C)nc(NC(C)C)n1	mol7614	COc1nc(NC(C)C)nc(NC(C)C)n1
4.05	IUPAC digitized pKa	1	0	CSc1nc(NC(C)C)nc(NC(C)C)[nH+]1,CSc1nc(NC(C)C)[nH+]c(NC(C)C)n1,CSc1nc(NC(C)C)nc([NH2+]C(C)C)n1	CSc1nc(NC(C)C)nc(NC(C)C)n1	mol7615	CSc1nc(NC(C)C)nc(NC(C)C)n1
4.1	AttenGpKa training set	1	0	CSc1nc(NC(C)C)nc(NC(C)C)[nH+]1,CSc1nc(NC(C)C)[nH+]c(NC(C)C)n1,CSc1nc(NC(C)C)nc([NH2+]C(C)C)n1	CSc1nc(NC(C)C)nc(NC(C)C)n1	mol7615	CSc1nc(NC(C)C)nc(NC(C)C)n1
1.85	IUPAC digitized pKa	1	0	CC(C)Nc1nc(Cl)nc(NC(C)C)[nH+]1,CC(C)Nc1nc(Cl)[nH+]c(NC(C)C)n1,CC(C)Nc1nc(Cl)nc([NH2+]C(C)C)n1	CC(C)Nc1nc(Cl)nc(NC(C)C)n1	mol7616	CC(C)Nc1nc(Cl)nc(NC(C)C)n1
1.85	IUPAC digitized pKa	1	0	CCN(CC)c1nc(Cl)nc([NH2+]C(C)C)n1,CCN(CC)c1nc(Cl)[nH+]c(NC(C)C)n1,CCN(CC)c1nc(NC(C)C)nc(Cl)[nH+]1,CC[NH+](CC)c1nc(Cl)nc(NC(C)C)n1,CCN(CC)c1nc(Cl)nc(NC(C)C)[nH+]1	CCN(CC)c1nc(Cl)nc(NC(C)C)n1	mol7617	CCN(CC)c1nc(Cl)nc(NC(C)C)n1
4.4	IUPAC digitized pKa	1	0	Nc1nc(CC(=O)[O-])[nH+]c(N)[nH+]1,Nc1nc([NH3+])nc(CC(=O)O)n1,Nc1nc(CC(=O)[O-])nc([NH3+])[nH+]1,Nc1nc([NH3+])nc(CC(=O)[O-])[nH+]1,Nc1nc(N)[nH+]c(CC(=O)[O-])[nH+]1,Nc1nc([NH3+])[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)O)nc(N)[nH+]1,[NH3+]c1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)O)n1	Nc1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)[O-])nc(N)[nH+]1,Nc1nc(N)nc(CC(=O)O)n1	mol7618	Nc1nc(N)nc(CC(=O)O)n1
4.1	OCHEM	1	0	Nc1nc(CC(=O)[O-])[nH+]c(N)[nH+]1,Nc1nc([NH3+])nc(CC(=O)O)n1,Nc1nc(CC(=O)[O-])nc([NH3+])[nH+]1,Nc1nc([NH3+])nc(CC(=O)[O-])[nH+]1,Nc1nc(N)[nH+]c(CC(=O)[O-])[nH+]1,Nc1nc([NH3+])[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)O)nc(N)[nH+]1,[NH3+]c1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)O)n1	Nc1nc([NH3+])nc(CC(=O)[O-])n1,Nc1nc(N)[nH+]c(CC(=O)[O-])n1,Nc1nc(CC(=O)[O-])nc(N)[nH+]1,Nc1nc(N)nc(CC(=O)O)n1	mol7618	Nc1nc(N)nc(CC(=O)O)n1
3.97	IUPAC digitized pKa	1	0	Nc1nc(N)[nH+]c(Cc2ccc(Cl)cc2)n1,Nc1nc(Cc2ccc(Cl)cc2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Cc2ccc(Cl)cc2)n1	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1	mol7619	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1
3.97000002861023	QSARToolbox	1	0	Nc1nc(N)[nH+]c(Cc2ccc(Cl)cc2)n1,Nc1nc(Cc2ccc(Cl)cc2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Cc2ccc(Cl)cc2)n1	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1	mol7619	Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1
6.7	IUPAC digitized pKa	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
1.1	IUPAC digitized pKa	2	1	N#CNc1[nH+]c(N)nc(N)[nH+]1,N#CNc1nc([NH3+])nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])[nH+]1,N#CNc1nc(N)[nH+]c([NH3+])n1,N#CNc1nc(N)[nH+]c(N)[nH+]1,N#CNc1nc([NH3+])nc([NH3+])n1	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	mol7620	N#CNc1nc(N)nc(N)n1
1.1	AttenGpKa training set	1	0	N#CNc1nc(N)[nH+]c(N)n1,N#CNc1nc(N)nc(N)[nH+]1,N#CNc1nc(N)nc([NH3+])n1	N#CNc1nc(N)nc(N)n1	mol7620	N#CNc1nc(N)nc(N)n1
4.1	IUPAC digitized pKa	1	0	Nc1nc(CO)nc(N)[nH+]1,Nc1nc(N)[nH+]c(CO)n1,Nc1nc([NH3+])nc(CO)n1	Nc1nc(N)nc(CO)n1	mol7622	Nc1nc(N)nc(CO)n1
3.8	OCHEM	1	0	Nc1nc(CO)nc(N)[nH+]1,Nc1nc(N)[nH+]c(CO)n1,Nc1nc([NH3+])nc(CO)n1	Nc1nc(N)nc(CO)n1	mol7622	Nc1nc(N)nc(CO)n1
4.5	IUPAC digitized pKa	1	0	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.4	IUPAC digitized pKa	0	-1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.3999996	OCHEM	0	-1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
-2.0	AttenGpKa training set	2	1	Nc1nc(O)[nH+]c(N)[nH+]1,Nc1nc(O)nc([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(O)n1,[NH3+]c1nc([O-])nc([NH3+])[nH+]1,Nc1nc(N)[nH+]c(O)[nH+]1,[NH3+]c1nc([NH3+])nc(O)n1,Nc1nc([NH3+])nc(O)[nH+]1	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	mol7623	Nc1nc(N)nc(O)n1
4.44	AttenGpKa training set	1	0	[NH3+]c1nc([NH3+])nc([O-])n1,Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1,Nc1nc([O-])nc([NH3+])[nH+]1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.54	AttenGpKa training set	0	-1	Nc1nc([O-])nc(N)[nH+]1,Nc1nc(N)nc(O)n1,Nc1nc([NH3+])nc([O-])n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1nc([NH3+])nc([S-])n1,Nc1nc([NH3+])nc(S)n1,Nc1nc(S)nc(N)[nH+]1,Nc1nc(N)[nH+]c(S)n1,Nc1nc([S-])nc([NH3+])[nH+]1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	mol7624	Nc1nc(N)nc(S)n1
8.2	IUPAC digitized pKa	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
7.8	Datawarrior	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
10.2	Datawarrior	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
7.8000002	OCHEM	0	-1	Nc1nc([NH3+])nc([S-])n1,Nc1nc([S-])nc(N)[nH+]1,Nc1nc(N)nc(S)n1	Nc1nc(N)nc([S-])n1	mol7624	Nc1nc(N)nc(S)n1
5.1	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N)nc(N)n1,CNc1nc(N)nc([NH3+])n1,CNc1nc(N)nc(N)[nH+]1,CNc1nc(N)[nH+]c(N)n1	CNc1nc(N)nc(N)n1	mol7625	CNc1nc(N)nc(N)n1
8.72000026702881	QSARToolbox	1	0	C[NH2+]c1nc(N)nc(N)n1,CNc1nc(N)nc([NH3+])n1,CNc1nc(N)nc(N)[nH+]1,CNc1nc(N)[nH+]c(N)n1	CNc1nc(N)nc(N)n1	mol7625	CNc1nc(N)nc(N)n1
2.8	IUPAC digitized pKa	1	0	Nc1nc(N)[nH+]c(Oc2ccccc2)n1,Nc1nc(Oc2ccccc2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Oc2ccccc2)n1	Nc1nc(N)nc(Oc2ccccc2)n1	mol7626	Nc1nc(N)nc(Oc2ccccc2)n1
3.7	IUPAC digitized pKa	1	0	CCCOc1nc(N)[nH+]c(N)n1,CCCOc1nc(N)nc(N)[nH+]1,CCCOc1nc(N)nc([NH3+])n1	CCCOc1nc(N)nc(N)n1	mol7627	CCCOc1nc(N)nc(N)n1
3.4	OCHEM	1	0	CCCOc1nc(N)[nH+]c(N)n1,CCCOc1nc(N)nc(N)[nH+]1,CCCOc1nc(N)nc([NH3+])n1	CCCOc1nc(N)nc(N)n1	mol7627	CCCOc1nc(N)nc(N)n1
4.51	IUPAC digitized pKa	1	0	CCNc1nc(N(CC)CC)nc(OC)[nH+]1,CCNc1nc(OC)nc(N(CC)CC)[nH+]1,CC[NH2+]c1nc(OC)nc(N(CC)CC)n1,CCNc1nc(OC)[nH+]c(N(CC)CC)n1,CCNc1nc(OC)nc([NH+](CC)CC)n1	CCNc1nc(OC)nc(N(CC)CC)n1	mol7629	CCNc1nc(OC)nc(N(CC)CC)n1
5.32	IUPAC digitized pKa	1	0	CCN(CC)c1nc([O-])nc([NH2+]C(C)C)[nH+]1,CCN(CC)c1nc(NC(C)C)nc(O)[nH+]1,CC[NH+](CC)c1nc([O-])nc([NH2+]C(C)C)n1,CC[NH+](CC)c1nc(O)nc(NC(C)C)n1,CC[NH+](CC)c1nc([O-])nc(NC(C)C)[nH+]1,CCN(CC)c1nc(O)nc(NC(C)C)[nH+]1,CCN(CC)c1nc(O)nc([NH2+]C(C)C)n1,CCN(CC)c1nc(O)[nH+]c(NC(C)C)n1	CCN(CC)c1nc([O-])nc(NC(C)C)[nH+]1,CC[NH+](CC)c1nc([O-])nc(NC(C)C)n1,CCN(CC)c1nc([O-])nc([NH2+]C(C)C)n1,CCN(CC)c1nc(O)nc(NC(C)C)n1	mol7630	CCN(CC)c1nc(O)nc(NC(C)C)n1
4.54	IUPAC digitized pKa	1	0	CCN(CC)c1nc(OC)nc(NC(C)C)[nH+]1,CCN(CC)c1nc(NC(C)C)nc(OC)[nH+]1,CC[NH+](CC)c1nc(NC(C)C)nc(OC)n1,CCN(CC)c1nc(NC(C)C)[nH+]c(OC)n1,CCN(CC)c1nc([NH2+]C(C)C)nc(OC)n1	CCN(CC)c1nc(NC(C)C)nc(OC)n1	mol7631	CCN(CC)c1nc(NC(C)C)nc(OC)n1
4.43	IUPAC digitized pKa	1	0	CC[NH+](CC)c1nc(NC(C)C)nc(SC)n1,CCN(CC)c1nc(SC)nc(NC(C)C)[nH+]1,CCN(CC)c1nc(NC(C)C)nc(SC)[nH+]1,CCN(CC)c1nc([NH2+]C(C)C)nc(SC)n1,CCN(CC)c1nc(NC(C)C)[nH+]c(SC)n1	CCN(CC)c1nc(NC(C)C)nc(SC)n1	mol7632	CCN(CC)c1nc(NC(C)C)nc(SC)n1
4.2	IUPAC digitized pKa	1	0	CCNc1nc(NC(C)C)nc(OC)[nH+]1,CCNc1nc([NH2+]C(C)C)nc(OC)n1,CCNc1nc(OC)nc(NC(C)C)[nH+]1,CCNc1nc(NC(C)C)[nH+]c(OC)n1,CC[NH2+]c1nc(NC(C)C)nc(OC)n1	CCNc1nc(NC(C)C)nc(OC)n1	mol7633	CCNc1nc(NC(C)C)nc(OC)n1
5.2	IUPAC digitized pKa	1	0	CC(C)Nc1nc(O)nc(NC(C)C)[nH+]1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)[nH+]1,CC(C)Nc1nc(O)[nH+]c(NC(C)C)n1,CC(C)[NH2+]c1nc([O-])nc([NH2+]C(C)C)n1,CC(C)Nc1nc(O)nc([NH2+]C(C)C)n1	CC(C)Nc1nc([O-])nc(NC(C)C)[nH+]1,CC(C)Nc1nc(O)nc(NC(C)C)n1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)n1	mol7634	CC(C)Nc1nc(O)nc(NC(C)C)n1
5.01	AttenGpKa training set	1	0	CC(C)Nc1nc(O)nc(NC(C)C)[nH+]1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)[nH+]1,CC(C)Nc1nc(O)[nH+]c(NC(C)C)n1,CC(C)[NH2+]c1nc([O-])nc([NH2+]C(C)C)n1,CC(C)Nc1nc(O)nc([NH2+]C(C)C)n1	CC(C)Nc1nc([O-])nc(NC(C)C)[nH+]1,CC(C)Nc1nc(O)nc(NC(C)C)n1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)n1	mol7634	CC(C)Nc1nc(O)nc(NC(C)C)n1
10.5	AttenGpKa training set	0	-1	CC(C)Nc1nc([O-])nc(NC(C)C)[nH+]1,CC(C)Nc1nc(O)nc(NC(C)C)n1,CC(C)Nc1nc([O-])nc([NH2+]C(C)C)n1	CC(C)Nc1nc([O-])nc(NC(C)C)n1	mol7634	CC(C)Nc1nc(O)nc(NC(C)C)n1
4.15	IUPAC digitized pKa	1	0	CNc1nc(NC(C)C)nc(OC)[nH+]1,CNc1nc(OC)nc(NC(C)C)[nH+]1,CNc1nc(NC(C)C)[nH+]c(OC)n1,C[NH2+]c1nc(NC(C)C)nc(OC)n1,CNc1nc([NH2+]C(C)C)nc(OC)n1	CNc1nc(NC(C)C)nc(OC)n1	mol7635	CNc1nc(NC(C)C)nc(OC)n1
3.1	IUPAC digitized pKa	1	0	c1ccc(-c2nc(-c3ccccn3)[nH+]c(-c3ccccn3)n2)nc1,c1ccc(-c2nc(-c3ccccn3)nc(-c3cccc[nH+]3)n2)nc1	c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1	mol7636	c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
8.85	IUPAC digitized pKa	1	0	Nc1c(C[NH3+])nnn1Cc1ccccc1,NCc1[nH+]nn(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1N,NCc1nnn(Cc2ccccc2)c1[NH3+]	NCc1nnn(Cc2ccccc2)c1N	mol7638	NCc1nnn(Cc2ccccc2)c1N
-0.45	AttenGpKa training set	2	1	[NH3+]Cc1nnn(Cc2ccccc2)c1[NH3+],NCc1[nH+][nH+]n(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1[NH3+],NCc1[nH+]nn(Cc2ccccc2)c1[NH3+],Nc1c(C[NH3+])n[nH+]n1Cc1ccccc1,Nc1c(C[NH3+])[nH+]nn1Cc1ccccc1	Nc1c(C[NH3+])nnn1Cc1ccccc1,NCc1[nH+]nn(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1N,NCc1nnn(Cc2ccccc2)c1[NH3+]	mol7638	NCc1nnn(Cc2ccccc2)c1N
8.72	AttenGpKa training set	1	0	Nc1c(C[NH3+])nnn1Cc1ccccc1,NCc1[nH+]nn(Cc2ccccc2)c1N,NCc1n[nH+]n(Cc2ccccc2)c1N,NCc1nnn(Cc2ccccc2)c1[NH3+]	NCc1nnn(Cc2ccccc2)c1N	mol7638	NCc1nnn(Cc2ccccc2)c1N
7.65	IUPAC digitized pKa	1	0	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	Cn1nnc(N)c1CN	mol7639	Cn1nnc(N)c1CN
0.99	AttenGpKa training set	2	1	Cn1[nH+]nc([NH3+])c1CN,Cn1n[nH+]c(N)c1C[NH3+],Cn1nnc([NH3+])c1C[NH3+],Cn1[nH+]nc(N)c1C[NH3+],Cn1n[nH+]c([NH3+])c1CN,Cn1[nH+][nH+]c(N)c1CN	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	mol7639	Cn1nnc(N)c1CN
0.7	AttenGpKa training set	2	1	Cn1[nH+]nc([NH3+])c1CN,Cn1n[nH+]c(N)c1C[NH3+],Cn1nnc([NH3+])c1C[NH3+],Cn1[nH+]nc(N)c1C[NH3+],Cn1n[nH+]c([NH3+])c1CN,Cn1[nH+][nH+]c(N)c1CN	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	mol7639	Cn1nnc(N)c1CN
7.54	AttenGpKa training set	1	0	Cn1nnc([NH3+])c1CN,Cn1n[nH+]c(N)c1CN,Cn1nnc(N)c1C[NH3+],Cn1[nH+]nc(N)c1CN	Cn1nnc(N)c1CN	mol7639	Cn1nnc(N)c1CN
-0.23	IUPAC digitized pKa	2	1	NC(=O)c1[nH]n[nH+]c1[NH3+],NC(=O)c1[nH][nH+]nc1[NH3+],NC(=O)c1[nH][nH+][nH+]c1N	NC(=O)c1[nH][nH+]nc1N,NC(=O)c1[nH]n[nH+]c1N,NC(=O)c1[nH]nnc1[NH3+]	mol7641	NC(=O)c1[nH]nnc1N
7.81	IUPAC digitized pKa	0	-1	NC(=O)c1[nH]nnc1N	NC(=O)c1[n-]nnc1N	mol7641	NC(=O)c1[nH]nnc1N
7.7	AttenGpKa training set	0	-1	NC(=O)c1[nH]nnc1N	NC(=O)c1[n-]nnc1N	mol7641	NC(=O)c1[nH]nnc1N
0.69	IUPAC digitized pKa	2	1	Cn1[nH+][nH+]c(N)c1C(N)=O,Cn1n[nH+]c([NH3+])c1C(N)=O,Cn1[nH+]nc([NH3+])c1C(N)=O	Cn1[nH+]nc(N)c1C(N)=O,Cn1nnc([NH3+])c1C(N)=O,Cn1n[nH+]c(N)c1C(N)=O	mol7642	Cn1nnc(N)c1C(N)=O
0.1	IUPAC digitized pKa	2	1	Cn1[nH+]c(N)c(C(N)=O)[nH+]1,Cn1nc(C(N)=O)c([NH3+])[nH+]1,Cn1nc([NH3+])c(C(N)=O)[nH+]1	Cn1nc(C(N)=O)c(N)[nH+]1,Cn1nc(N)c(C(N)=O)[nH+]1,Cn1nc([NH3+])c(C(N)=O)n1	mol7643	Cn1nc(N)c(C(N)=O)n1
-0.28	IUPAC digitized pKa	1	0	Cn1nc(N)c(C(=O)O)[nH+]1,Cn1nc(C(=O)[O-])c([NH3+])[nH+]1,Cn1nc(C(=O)O)c(N)[nH+]1,Cn1nc([NH3+])c(C(=O)[O-])[nH+]1,Cn1[nH+]c(N)c(C(=O)[O-])[nH+]1,Cn1nc([NH3+])c(C(=O)O)n1	Cn1nc([NH3+])c(C(=O)[O-])n1,Cn1nc(N)c(C(=O)O)n1,Cn1nc(C(=O)[O-])c(N)[nH+]1,Cn1nc(N)c(C(=O)[O-])[nH+]1	mol7644	Cn1nc(N)c(C(=O)O)n1
3.81	IUPAC digitized pKa	0	-1	Cn1nc([NH3+])c(C(=O)[O-])n1,Cn1nc(N)c(C(=O)O)n1,Cn1nc(C(=O)[O-])c(N)[nH+]1,Cn1nc(N)c(C(=O)[O-])[nH+]1	Cn1nc(N)c(C(=O)[O-])n1	mol7644	Cn1nc(N)c(C(=O)O)n1
5.47	IUPAC digitized pKa	0	-1	CSC(=N)c1nnn(C)c1N	CSC(=[N-])c1nnn(C)c1N	mol7646	CSC(=N)c1nnn(C)c1N
-0.47	IUPAC digitized pKa	1	0	Cn1n[nH+]cc1Br,Cn1[nH+]ncc1Br	Cn1nncc1Br	mol7649	Cn1nncc1Br
3.51	IUPAC digitized pKa	1	0	CN(C)C=[NH+]c1nnn(C)c1C#N,CN(C)C=Nc1[nH+]nn(C)c1C#N,CN(C)C=Nc1n[nH+]n(C)c1C#N	CN(C)C=Nc1nnn(C)c1C#N	mol7650	CN(C)C=Nc1nnn(C)c1C#N
3.68	IUPAC digitized pKa	1	0	CN(C)C=[NH+]c1nn(C)nc1C#N,CN(C)C=Nc1nn(C)[nH+]c1C#N,CN(C)C=Nc1[nH+]n(C)nc1C#N	CN(C)C=Nc1nn(C)nc1C#N	mol7651	CN(C)C=Nc1nn(C)nc1C#N
-0.1	IUPAC digitized pKa	1	0	O=Cc1c[nH]n[nH+]1,O=Cc1c[nH][nH+]n1	O=Cc1c[nH]nn1	mol7654	O=Cc1c[nH]nn1
6.63	IUPAC digitized pKa	0	-1	O=Cc1c[nH]nn1	O=Cc1c[n-]nn1	mol7654	O=Cc1c[nH]nn1
6.55	AttenGpKa training set	0	-1	O=Cc1c[nH]nn1	O=Cc1c[n-]nn1	mol7654	O=Cc1c[nH]nn1
-0.59	IUPAC digitized pKa	1	0	Cn1cc(C=O)[nH+]n1,Cn1cc(C=O)n[nH+]1	Cn1cc(C=O)nn1	mol7655	Cn1cc(C=O)nn1
-0.58	AttenGpKa training set	1	0	Cn1cc(C=O)[nH+]n1,Cn1cc(C=O)n[nH+]1	Cn1cc(C=O)nn1	mol7655	Cn1cc(C=O)nn1
7.97	IUPAC digitized pKa	1	0	CNC(=[NH2+])Nc1nn(C)nc1C(=O)NC,CNC(=N)Nc1nn(C)[nH+]c1C(=O)NC,CNC(=N)Nc1[nH+]n(C)nc1C(=O)NC	CNC(=N)Nc1nn(C)nc1C(=O)NC	mol7656	CNC(=N)Nc1nn(C)nc1C(=O)NC
4.04	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
11.08	IUPAC digitized pKa	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.17	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
11.25	IUPAC digitized pKa	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.5	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
10.72	Datawarrior	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.3	Datawarrior	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.2	OCHEM	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.3000002	OCHEM	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.40999984741211	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.23999977111816	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
10.7200002670288	QSARToolbox	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.12	AttenGpKa training set	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
11.02333333	AttenGpKa training set	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
3.23	IUPAC digitized pKa	1	0	Nn1cn[nH+]c1,[NH3+]n1cnnc1	Nn1cnnc1	mol7658	Nn1cnnc1
3.94	IUPAC digitized pKa	1	0	Nc1nc(-c2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(-c2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(-c2n[nH]c([NH3+])n2)n[nH]1	Nc1nc(-c2n[nH]c(N)n2)n[nH]1	mol7659	Nc1nc(-c2n[nH]c(N)n2)n[nH]1
4.86	IUPAC digitized pKa	1	0	Nc1nc(CCc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(CCc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])n2)n[nH]1	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1	mol7660	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1
3.7	IUPAC digitized pKa	2	1	Nc1nc(CCc2n[nH]c(N)[nH+]2)[nH+][nH]1,Nc1[nH]nc(CCc2n[nH]c([NH3+])n2)[nH+]1,Nc1nc(CCc2[nH+][nH]c(N)[nH+]2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])[nH+]2)n[nH]1,Nc1nc(CCc2nc(N)[nH][nH+]2)[nH+][nH]1,[NH3+]c1nc(CCc2n[nH]c([NH3+])n2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])n2)[nH+][nH]1,Nc1[nH]nc(CCc2n[nH]c(N)[nH+]2)[nH+]1,Nc1nc(CCc2nc([NH3+])[nH][nH+]2)n[nH]1	Nc1nc(CCc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(CCc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(CCc2n[nH]c([NH3+])n2)n[nH]1	mol7660	Nc1nc(CCc2n[nH]c(N)n2)n[nH]1
4.05	IUPAC digitized pKa	1	0	Nc1nc(Cc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(Cc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])n2)n[nH]1	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1	mol7661	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1
3.3	IUPAC digitized pKa	2	1	Nc1nc(Cc2nc([NH3+])[nH][nH+]2)n[nH]1,[NH3+]c1nc(Cc2n[nH]c([NH3+])n2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])n2)[nH+][nH]1,Nc1[nH]nc(Cc2n[nH]c([NH3+])n2)[nH+]1,Nc1[nH]nc(Cc2n[nH]c(N)[nH+]2)[nH+]1,Nc1nc(Cc2n[nH]c(N)[nH+]2)[nH+][nH]1,Nc1nc(Cc2nc(N)[nH][nH+]2)[nH+][nH]1,Nc1nc(Cc2[nH+][nH]c(N)[nH+]2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])[nH+]2)n[nH]1	Nc1nc(Cc2n[nH]c(N)[nH+]2)n[nH]1,Nc1nc(Cc2nc(N)[nH][nH+]2)n[nH]1,Nc1nc(Cc2n[nH]c([NH3+])n2)n[nH]1	mol7661	Nc1nc(Cc2n[nH]c(N)n2)n[nH]1
4.13	IUPAC digitized pKa	1	0	CCc1n[nH+]c(CC)n1N,CCc1nnc(CC)n1[NH3+]	CCc1nnc(CC)n1N	mol7662	CCc1nnc(CC)n1N
3.66	IUPAC digitized pKa	1	0	Cc1n[nH+]c(C)n1N,Cc1nnc(C)n1[NH3+]	Cc1nnc(C)n1N	mol7663	Cc1nnc(C)n1N
4.3	IUPAC digitized pKa	1	0	CCCc1n[nH+]c(CCC)n1N,CCCc1nnc(CCC)n1[NH3+]	CCCc1nnc(CCC)n1N	mol7664	CCCc1nnc(CCC)n1N
4.68	IUPAC digitized pKa	1	0	Cc1nc([NH3+])n[nH]1,Cc1nc(N)[nH+][nH]1,Cc1[nH]nc(N)[nH+]1	Cc1nc(N)n[nH]1	mol7665	Cc1nc(N)n[nH]1
4.29	IUPAC digitized pKa	1	0	Cn1nc[nH+]c1N,Cn1[nH+]cnc1N,Cn1ncnc1[NH3+]	Cn1ncnc1N	mol7666	Cn1ncnc1N
4.2	IUPAC digitized pKa	1	0	Cn1nc[nH+]c1N,Cn1[nH+]cnc1N,Cn1ncnc1[NH3+]	Cn1ncnc1N	mol7666	Cn1ncnc1N
4.23	AttenGpKa training set	1	0	Cn1nc[nH+]c1N,Cn1[nH+]cnc1N,Cn1ncnc1[NH3+]	Cn1ncnc1N	mol7666	Cn1ncnc1N
5.38	IUPAC digitized pKa	1	0	Cn1cn[nH+]c1N,Cn1cnnc1[NH3+],Cn1c[nH+]nc1N	Cn1cnnc1N	mol7667	Cn1cnnc1N
3.93	IUPAC digitized pKa	1	0	Nc1nc(-c2ccccc2)[nH][nH+]1,[NH3+]c1n[nH]c(-c2ccccc2)n1,Nc1n[nH]c(-c2ccccc2)[nH+]1	Nc1n[nH]c(-c2ccccc2)n1	mol7668	Nc1n[nH]c(-c2ccccc2)n1
4.43	IUPAC digitized pKa	1	0	Nc1nc(N)[nH+][nH]1,Nc1n[nH]c([NH3+])n1,Nc1n[nH]c(N)[nH+]1,Nc1nc([NH3+])n[nH]1	Nc1n[nH]c(N)n1	mol7669	Nc1n[nH]c(N)n1
12.12	IUPAC digitized pKa	0	-1	Nc1n[nH]c(N)n1	Nc1n[n-]c(N)n1	mol7669	Nc1n[nH]c(N)n1
4.36	AttenGpKa training set	1	0	Nc1nc(N)[nH+][nH]1,Nc1n[nH]c([NH3+])n1,Nc1n[nH]c(N)[nH+]1,Nc1nc([NH3+])n[nH]1	Nc1n[nH]c(N)n1	mol7669	Nc1n[nH]c(N)n1
11.97	AttenGpKa training set	0	-1	Nc1n[nH]c(N)n1	Nc1n[n-]c(N)n1	mol7669	Nc1n[nH]c(N)n1
3.57	IUPAC digitized pKa	1	0	CCc1nnc(CC)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-],CCc1n[nH+]c(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	mol7670	CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
3.3	IUPAC digitized pKa	1	0	CCc1nnc(CC)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-],CCc1n[nH+]c(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	mol7670	CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
3.6	IUPAC digitized pKa	1	0	Cc1nnc(C)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-],Cc1n[nH+]c(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	mol7671	Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
3.22	IUPAC digitized pKa	1	0	CC(CNn1cn[nH+]c1)([N+](=O)[O-])[N+](=O)[O-],CC(C[NH2+]n1cnnc1)([N+](=O)[O-])[N+](=O)[O-]	CC(CNn1cnnc1)([N+](=O)[O-])[N+](=O)[O-]	mol7672	CC(CNn1cnnc1)([N+](=O)[O-])[N+](=O)[O-]
3.85	IUPAC digitized pKa	1	0	CCCc1n[nH+]c(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],CCCc1nnc(CCC)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-]	CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]	mol7673	CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]
3.2	IUPAC digitized pKa	1	0	CCc1nc[nH][nH+]1,CCc1n[nH]c[nH+]1	CCc1nc[nH]n1	mol7674	CCc1nc[nH]n1
10.69	IUPAC digitized pKa	0	-1	CCc1nc[nH]n1	CCc1nc[n-]n1	mol7674	CCc1nc[nH]n1
3.15	AttenGpKa training set	1	0	CCc1nc[nH][nH+]1,CCc1n[nH]c[nH+]1	CCc1nc[nH]n1	mol7674	CCc1nc[nH]n1
10.56	AttenGpKa training set	0	-1	CCc1nc[nH]n1	CCc1nc[n-]n1	mol7674	CCc1nc[nH]n1
3.2	IUPAC digitized pKa	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
2.31	Datawarrior	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
2.3099999	OCHEM	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
2.30999994277954	QSARToolbox	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
2.75	AttenGpKa training set	1	0	Cn1c[nH+]cn1,Cn1cnc[nH+]1	Cn1cncn1	mol7675	Cn1cncn1
3.28	IUPAC digitized pKa	1	0	Cc1n[nH]c[nH+]1,Cc1nc[nH][nH+]1	Cc1nc[nH]n1	mol7676	Cc1nc[nH]n1
10.73	IUPAC digitized pKa	0	-1	Cc1nc[nH]n1	Cc1nc[n-]n1	mol7676	Cc1nc[nH]n1
3.68	IUPAC digitized pKa	1	0	Cc1n[nH]c[nH+]1,Cc1nc[nH][nH+]1	Cc1nc[nH]n1	mol7676	Cc1nc[nH]n1
3.23	AttenGpKa training set	1	0	Cc1n[nH]c[nH+]1,Cc1nc[nH][nH+]1	Cc1nc[nH]n1	mol7676	Cc1nc[nH]n1
10.6	AttenGpKa training set	0	-1	Cc1nc[nH]n1	Cc1nc[n-]n1	mol7676	Cc1nc[nH]n1
3.4	IUPAC digitized pKa	1	0	Cn1cn[nH+]c1	Cn1cnnc1	mol7677	Cn1cnnc1
2.05	IUPAC digitized pKa	1	0	c1ccc(-c2nc[nH][nH+]2)cc1,c1ccc(-c2n[nH]c[nH+]2)cc1	c1ccc(-c2nc[nH]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
9.59	IUPAC digitized pKa	0	-1	c1ccc(-c2nc[nH]n2)cc1	c1ccc(-c2nc[n-]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
9.29	Baltruschat ChEMBL	0	-1	c1ccc(-c2nc[nH]n2)cc1	c1ccc(-c2nc[n-]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
2.04	AttenGpKa training set	1	0	c1ccc(-c2nc[nH][nH+]2)cc1,c1ccc(-c2n[nH]c[nH+]2)cc1	c1ccc(-c2nc[nH]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
9.15	AttenGpKa training set	0	-1	c1ccc(-c2nc[nH]n2)cc1	c1ccc(-c2nc[n-]n2)cc1	mol7678	c1ccc(-c2nc[nH]n2)cc1
0.0	IUPAC digitized pKa	1	0	Cn1n[nH+]nc1N1CCCCC1,Cn1nnnc1[NH+]1CCCCC1,Cn1[nH+]nnc1N1CCCCC1,Cn1nn[nH+]c1N1CCCCC1	Cn1nnnc1N1CCCCC1	mol7679	Cn1nnnc1N1CCCCC1
10.57	IUPAC digitized pKa	1	0	C1C[C@H]2CC[C@@H]1C[NH2+]C2	C1C[C@H]2CC[C@@H]1CNC2	mol1633	C1CC2CCC1CNC2
10.24	IUPAC digitized pKa	1	0	C[NH+]1C[C@H]2CC[C@H](CC2)C1	CN1C[C@H]2CC[C@H](CC2)C1	mol1634	CN1CC2CCC(CC2)C1
11.32	IUPAC digitized pKa	1	0	C1CC[C@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@H]2CNCC[C@@H]2C1	mol7712	C1CC[C@H]2CNCC[C@@H]2C1
11.35	IUPAC digitized pKa	1	0	C1CC[C@@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@@H]2CNCC[C@@H]2C1	mol7713	C1CC[C@@H]2CNCC[C@@H]2C1
-0.83	IUPAC digitized pKa	1	0	CS(=O)(=O)c1[nH+]ccc2ccccc12	CS(=O)(=O)c1nccc2ccccc12	mol7715	CS(=O)(=O)c1nccc2ccccc12
-0.829999983310699	QSARToolbox	1	0	CS(=O)(=O)c1[nH+]ccc2ccccc12	CS(=O)(=O)c1nccc2ccccc12	mol7715	CS(=O)(=O)c1nccc2ccccc12
5.7	IUPAC digitized pKa	1	0	C1=Cc2[nH+]cccc2C1	C1=Cc2ncccc2C1	mol7717	C1=Cc2ncccc2C1
4.56	IUPAC digitized pKa	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
8.2	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.21	IUPAC digitized pKa	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.0	Datawarrior	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
7.75	Datawarrior	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.385	OCHEM	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
7.62	Baltruschat ChEMBL	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.07	Baltruschat ChEMBL	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.55999994277954	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.21000003814697	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
8.19999980926514	QSARToolbox	0	-1	CC(=O)c1ccc(O)c2ncccc12,CC(=O)c1ccc([O-])c2[nH+]cccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
10.3	IUPAC digitized pKa	1	0	COc1cc(NCCC[C@@H](C)[NH3+])c2ncccc2c1,COc1cc([NH2+]CCC[C@@H](C)N)c2ncccc2c1,COc1cc(NCCC[C@@H](C)N)c2[nH+]cccc2c1	COc1cc(NCCC[C@@H](C)N)c2ncccc2c1	mol7719	COc1cc(NCCCC(C)N)c2ncccc2c1
3.3	IUPAC digitized pKa	2	1	COc1cc(NCCC[C@@H](C)[NH3+])c2[nH+]cccc2c1,COc1cc([NH2+]CCC[C@@H](C)N)c2[nH+]cccc2c1,COc1cc([NH2+]CCC[C@@H](C)[NH3+])c2ncccc2c1	COc1cc(NCCC[C@@H](C)[NH3+])c2ncccc2c1,COc1cc([NH2+]CCC[C@@H](C)N)c2ncccc2c1,COc1cc(NCCC[C@@H](C)N)c2[nH+]cccc2c1	mol7719	COc1cc(NCCCC(C)N)c2ncccc2c1
3.67	IUPAC digitized pKa	1	0	Oc1ccc(Br)c2ccc[nH+]c12	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
9.02	IUPAC digitized pKa	0	-1	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	[O-]c1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
3.67000007629395	QSARToolbox	1	0	Oc1ccc(Br)c2ccc[nH+]c12	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
9.19999980926514	QSARToolbox	0	-1	[O-]c1ccc(Br)c2ccc[nH+]c12,Oc1ccc(Br)c2cccnc12	[O-]c1ccc(Br)c2cccnc12	mol7720	Oc1ccc(Br)c2cccnc12
3.32	IUPAC digitized pKa	0	-1	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1	mol7721	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
7.96	IUPAC digitized pKa	-1	-2	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2n1	mol7721	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
2.0	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1,Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1	mol7721	Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1
1.43	IUPAC digitized pKa	1	0	Sc1ccc(Br)c2ccc[nH+]c12	Sc1ccc(Br)c2cccnc12,[S-]c1ccc(Br)c2ccc[nH+]c12	mol7722	Sc1ccc(Br)c2cccnc12
7.3	IUPAC digitized pKa	0	-1	Sc1ccc(Br)c2cccnc12,[S-]c1ccc(Br)c2ccc[nH+]c12	[S-]c1ccc(Br)c2cccnc12	mol7722	Sc1ccc(Br)c2cccnc12
2.22	IUPAC digitized pKa	1	0	Sc1cc(Br)cc2ccc[nH+]c12	Sc1cc(Br)cc2cccnc12,[S-]c1cc(Br)cc2ccc[nH+]c12	mol7723	Sc1cc(Br)cc2cccnc12
5.73	IUPAC digitized pKa	0	-1	Sc1cc(Br)cc2cccnc12,[S-]c1cc(Br)cc2ccc[nH+]c12	[S-]c1cc(Br)cc2cccnc12	mol7723	Sc1cc(Br)cc2cccnc12
2.44	IUPAC digitized pKa	1	0	CSc1cccc2cc(Br)c[nH+]c12	CSc1cccc2cc(Br)cnc12	mol7724	CSc1cccc2cc(Br)cnc12
2.25	IUPAC digitized pKa	1	0	CSc1ccc(Br)c2ccc[nH+]c12	CSc1ccc(Br)c2cccnc12	mol7725	CSc1ccc(Br)c2cccnc12
3.56	IUPAC digitized pKa	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
9.34	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.68	Datawarrior	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.6800001	OCHEM	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
9.05	OCHEM	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
0.0	Baltruschat ChEMBL	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
8.7	Baltruschat ChEMBL	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.8	Baltruschat ChEMBL	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.6800000667572	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.55999994277954	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
3.79999995231628	QSARToolbox	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
9.34000015258789	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
8.69999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	[O-]c1ccc(Cl)c2cccnc12	mol1832	Oc1ccc(Cl)c2cccnc12
3.74	AttenGpKa training set	1	0	Oc1ccc(Cl)c2ccc[nH+]c12	Oc1ccc(Cl)c2cccnc12,[O-]c1ccc(Cl)c2ccc[nH+]c12	mol1832	Oc1ccc(Cl)c2cccnc12
1.47	IUPAC digitized pKa	1	0	Sc1ccc(Cl)c2ccc[nH+]c12	[S-]c1ccc(Cl)c2ccc[nH+]c12,Sc1ccc(Cl)c2cccnc12	mol7726	Sc1ccc(Cl)c2cccnc12
7.34	IUPAC digitized pKa	0	-1	[S-]c1ccc(Cl)c2ccc[nH+]c12,Sc1ccc(Cl)c2cccnc12	[S-]c1ccc(Cl)c2cccnc12	mol7726	Sc1ccc(Cl)c2cccnc12
2.23	IUPAC digitized pKa	1	0	Sc1cc(Cl)cc2ccc[nH+]c12	Sc1cc(Cl)cc2cccnc12,[S-]c1cc(Cl)cc2ccc[nH+]c12	mol7727	Sc1cc(Cl)cc2cccnc12
5.87	IUPAC digitized pKa	0	-1	Sc1cc(Cl)cc2cccnc12,[S-]c1cc(Cl)cc2ccc[nH+]c12	[S-]c1cc(Cl)cc2cccnc12	mol7727	Sc1cc(Cl)cc2cccnc12
11.29	IUPAC digitized pKa	1	0	C1CC[C@H]2[NH2+]CCC[C@@H]2C1	C1CC[C@H]2NCCC[C@@H]2C1	mol7728	C1CC[C@H]2NCCC[C@@H]2C1
11.29	IUPAC digitized pKa	1	0	C1CC[C@@H]2[NH2+]CCC[C@@H]2C1	C1CC[C@@H]2NCCC[C@@H]2C1	mol7729	C1CC[C@@H]2NCCC[C@@H]2C1
5.84	IUPAC digitized pKa	1	0	Oc1c(Br)cc(Br)c2ccc[nH+]c12	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
9.56	IUPAC digitized pKa	0	-1	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	[O-]c1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
7.3	Datawarrior	0	-1	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	[O-]c1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
2.6	Datawarrior	1	0	Oc1c(Br)cc(Br)c2ccc[nH+]c12	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
7.3000002	OCHEM	0	-1	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	[O-]c1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
2.5999999	OCHEM	1	0	Oc1c(Br)cc(Br)c2ccc[nH+]c12	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
7.30000019073486	QSARToolbox	0	-1	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	[O-]c1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
2.59999990463257	QSARToolbox	1	0	Oc1c(Br)cc(Br)c2ccc[nH+]c12	[O-]c1c(Br)cc(Br)c2ccc[nH+]c12,Oc1c(Br)cc(Br)c2cccnc12	mol7735	Oc1c(Br)cc(Br)c2cccnc12
7.58	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc2ccccc2n1,CN(C)c1ccc2ccccc2[nH+]1	CN(C)c1ccc2ccccc2n1	mol7736	CN(C)c1ccc2ccccc2n1
4.88	IUPAC digitized pKa	1	0	CSc1cccc2c(C)cc(C)[nH+]c12	CSc1cccc2c(C)cc(C)nc12	mol7738	CSc1cccc2c(C)cc(C)nc12
4.88000011444092	QSARToolbox	1	0	CSc1cccc2c(C)cc(C)[nH+]c12	CSc1cccc2c(C)cc(C)nc12	mol7738	CSc1cccc2c(C)cc(C)nc12
4.54	IUPAC digitized pKa	1	0	CSc1cc(C)cc2c(C)cc[nH+]c12	CSc1cc(C)cc2c(C)ccnc12	mol7739	CSc1cc(C)cc2c(C)ccnc12
4.53999996185303	QSARToolbox	1	0	CSc1cc(C)cc2c(C)cc[nH+]c12	CSc1cc(C)cc2c(C)ccnc12	mol7739	CSc1cc(C)cc2c(C)ccnc12
1.97	IUPAC digitized pKa	1	0	Fc1ccc(S)c2[nH+]cccc12	Fc1ccc([S-])c2[nH+]cccc12,Fc1ccc(S)c2ncccc12	mol7740	Fc1ccc(S)c2ncccc12
7.44	IUPAC digitized pKa	0	-1	Fc1ccc([S-])c2[nH+]cccc12,Fc1ccc(S)c2ncccc12	Fc1ccc([S-])c2ncccc12	mol7740	Fc1ccc(S)c2ncccc12
7.82	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc2ccccc2n1,NNc1ccc2ccccc2[nH+]1,N[NH2+]c1ccc2ccccc2n1	NNc1ccc2ccccc2n1	mol7741	NNc1ccc2ccccc2n1
2.0	IUPAC digitized pKa	2	1	N[NH2+]c1ccc2ccccc2[nH+]1,[NH3+][NH2+]c1ccc2ccccc2n1,[NH3+]Nc1ccc2ccccc2[nH+]1	[NH3+]Nc1ccc2ccccc2n1,NNc1ccc2ccccc2[nH+]1,N[NH2+]c1ccc2ccccc2n1	mol7741	NNc1ccc2ccccc2n1
7.82000017166138	QSARToolbox	1	0	[NH3+]Nc1ccc2ccccc2n1,NNc1ccc2ccccc2[nH+]1,N[NH2+]c1ccc2ccccc2n1	NNc1ccc2ccccc2n1	mol7741	NNc1ccc2ccccc2n1
4.85	IUPAC digitized pKa	1	0	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	NNc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
2.47	IUPAC digitized pKa	2	1	N[NH2+]c1c[nH+]c2ccccc2c1,[NH3+]Nc1c[nH+]c2ccccc2c1,[NH3+][NH2+]c1cnc2ccccc2c1	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
4.84999990463257	QSARToolbox	1	0	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	NNc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
2.47000002861023	QSARToolbox	2	1	N[NH2+]c1c[nH+]c2ccccc2c1,[NH3+]Nc1c[nH+]c2ccccc2c1,[NH3+][NH2+]c1cnc2ccccc2c1	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
8.85	IUPAC digitized pKa	1	0	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	NNc1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
0.8	IUPAC digitized pKa	2	1	[NH3+][NH2+]c1ccnc2ccccc12,[NH3+]Nc1cc[nH+]c2ccccc12,N[NH2+]c1cc[nH+]c2ccccc12	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
8.85000038146973	QSARToolbox	1	0	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	NNc1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
0.800000011920929	QSARToolbox	2	1	[NH3+][NH2+]c1ccnc2ccccc12,[NH3+]Nc1cc[nH+]c2ccccc12,N[NH2+]c1cc[nH+]c2ccccc12	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
5.36	IUPAC digitized pKa	1	0	NNc1cccc2[nH+]cccc12,N[NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2ncccc12	NNc1cccc2ncccc12	mol7744	NNc1cccc2ncccc12
3.5	IUPAC digitized pKa	2	1	N[NH2+]c1cccc2[nH+]cccc12,[NH3+][NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2[nH+]cccc12	NNc1cccc2[nH+]cccc12,N[NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2ncccc12	mol7744	NNc1cccc2ncccc12
5.3600001335144	QSARToolbox	1	0	NNc1cccc2[nH+]cccc12,N[NH2+]c1cccc2ncccc12,[NH3+]Nc1cccc2ncccc12	NNc1cccc2ncccc12	mol7744	NNc1cccc2ncccc12
5.5	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc2ncccc2c1,N[NH2+]c1ccc2ncccc2c1,NNc1ccc2[nH+]cccc2c1	NNc1ccc2ncccc2c1	mol7745	NNc1ccc2ncccc2c1
3.53	IUPAC digitized pKa	2	1	[NH3+][NH2+]c1ccc2ncccc2c1,[NH3+]Nc1ccc2[nH+]cccc2c1,N[NH2+]c1ccc2[nH+]cccc2c1	[NH3+]Nc1ccc2ncccc2c1,N[NH2+]c1ccc2ncccc2c1,NNc1ccc2[nH+]cccc2c1	mol7745	NNc1ccc2ncccc2c1
3.52999997138977	QSARToolbox	2	1	[NH3+][NH2+]c1ccc2ncccc2c1,[NH3+]Nc1ccc2[nH+]cccc2c1,N[NH2+]c1ccc2[nH+]cccc2c1	[NH3+]Nc1ccc2ncccc2c1,N[NH2+]c1ccc2ncccc2c1,NNc1ccc2[nH+]cccc2c1	mol7745	NNc1ccc2ncccc2c1
6.71	IUPAC digitized pKa	1	0	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	NNc1ccc2cccnc2c1	mol7746	NNc1ccc2cccnc2c1
2.8	IUPAC digitized pKa	2	1	[NH3+][NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2ccc[nH+]c2c1,N[NH2+]c1ccc2ccc[nH+]c2c1	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	mol7746	NNc1ccc2cccnc2c1
6.71000003814697	QSARToolbox	1	0	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	NNc1ccc2cccnc2c1	mol7746	NNc1ccc2cccnc2c1
2.79999995231628	QSARToolbox	2	1	[NH3+][NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2ccc[nH+]c2c1,N[NH2+]c1ccc2ccc[nH+]c2c1	N[NH2+]c1ccc2cccnc2c1,[NH3+]Nc1ccc2cccnc2c1,NNc1ccc2ccc[nH+]c2c1	mol7746	NNc1ccc2cccnc2c1
5.27	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	NNc1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
1.3	IUPAC digitized pKa	2	1	[NH3+][NH2+]c1cccc2cccnc12,[NH3+]Nc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2ccc[nH+]c12	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
5.26999998092651	QSARToolbox	1	0	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	NNc1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
1.29999995231628	QSARToolbox	2	1	[NH3+][NH2+]c1cccc2cccnc12,[NH3+]Nc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2ccc[nH+]c12	[NH3+]Nc1cccc2cccnc12,NNc1cccc2ccc[nH+]c12,N[NH2+]c1cccc2cccnc12	mol7747	NNc1cccc2cccnc12
8.35	IUPAC digitized pKa	1	0	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	Cc1cc(NN)nc2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
2.8	IUPAC digitized pKa	2	1	Cc1cc([NH2+]N)[nH+]c2ccccc12,Cc1cc(N[NH3+])[nH+]c2ccccc12,Cc1cc([NH2+][NH3+])nc2ccccc12	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
8.3500004	OCHEM	1	0	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	Cc1cc(NN)nc2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
2.79999995231628	QSARToolbox	2	1	Cc1cc([NH2+]N)[nH+]c2ccccc12,Cc1cc(N[NH3+])[nH+]c2ccccc12,Cc1cc([NH2+][NH3+])nc2ccccc12	Cc1cc(N[NH3+])nc2ccccc12,Cc1cc([NH2+]N)nc2ccccc12,Cc1cc(NN)[nH+]c2ccccc12	mol7748	Cc1cc(NN)nc2ccccc12
3.48	IUPAC digitized pKa	1	0	Oc1ccc(I)c2ccc[nH+]c12	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
8.65	IUPAC digitized pKa	0	-1	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	[O-]c1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
0.0	Baltruschat ChEMBL	1	0	Oc1ccc(I)c2ccc[nH+]c12	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
8.31	Baltruschat ChEMBL	0	-1	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	[O-]c1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
4.43	Baltruschat ChEMBL	1	0	Oc1ccc(I)c2ccc[nH+]c12	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
3.48000001907349	QSARToolbox	1	0	Oc1ccc(I)c2ccc[nH+]c12	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
8.64999961853027	QSARToolbox	0	-1	[O-]c1ccc(I)c2ccc[nH+]c12,Oc1ccc(I)c2cccnc12	[O-]c1ccc(I)c2cccnc12	mol7749	Oc1ccc(I)c2cccnc12
3.14	IUPAC digitized pKa	1	0	Cc1ccc2c(N=O)ccc(O)c2[nH+]1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
7.48	IUPAC digitized pKa	0	-1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	Cc1ccc2c(N=O)ccc([O-])c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
3.14000010490417	QSARToolbox	1	0	Cc1ccc2c(N=O)ccc(O)c2[nH+]1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
7.48000001907349	QSARToolbox	0	-1	Cc1ccc2c(N=O)ccc([O-])c2[nH+]1,Cc1ccc2c(N=O)ccc(O)c2n1	Cc1ccc2c(N=O)ccc([O-])c2n1	mol7750	Cc1ccc2c(N=O)ccc(O)c2n1
4.73	IUPAC digitized pKa	0	-1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
8.99	IUPAC digitized pKa	-1	-2	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
4.63	IUPAC digitized pKa	0	-1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
8.72	IUPAC digitized pKa	-1	-2	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
4.8	OCHEM	0	-1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
9.3	OCHEM	-1	-2	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
0.0	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
4.765	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
9.145	AttenGpKa training set	-1	-2	Cc1ccc2c(S(=O)(=O)O)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1	mol7751	Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1
2.26	IUPAC digitized pKa	1	0	O=Nc1ccc(O)c2[nH+]cccc12	O=Nc1ccc(O)c2ncccc12,O=Nc1ccc([O-])c2[nH+]cccc12	mol4425	O=Nc1ccc(O)c2ncccc12
7.6	IUPAC digitized pKa	0	-1	O=Nc1ccc(O)c2ncccc12,O=Nc1ccc([O-])c2[nH+]cccc12	O=Nc1ccc([O-])c2ncccc12	mol4425	O=Nc1ccc(O)c2ncccc12
2.33	OCHEM	1	0	O=Nc1ccc(O)c2[nH+]cccc12	O=Nc1ccc(O)c2ncccc12,O=Nc1ccc([O-])c2[nH+]cccc12	mol4425	O=Nc1ccc(O)c2ncccc12
7.75	OCHEM	0	-1	O=Nc1ccc(O)c2ncccc12,O=Nc1ccc([O-])c2[nH+]cccc12	O=Nc1ccc([O-])c2ncccc12	mol4425	O=Nc1ccc(O)c2ncccc12
4.09	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cccc2ncc(O)cc12,O=S(=O)([O-])c1cccc2[nH+]cc(O)cc12,O=S(=O)(O)c1cccc2[nH+]cc([O-])cc12	O=S(=O)(O)c1cccc2ncc([O-])cc12,O=S(=O)([O-])c1cccc2ncc(O)cc12,O=S(=O)([O-])c1cccc2[nH+]cc([O-])cc12	mol7752	O=S(=O)(O)c1cccc2ncc(O)cc12
8.66	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cccc2ncc([O-])cc12,O=S(=O)([O-])c1cccc2ncc(O)cc12,O=S(=O)([O-])c1cccc2[nH+]cc([O-])cc12	O=S(=O)([O-])c1cccc2ncc([O-])cc12	mol7752	O=S(=O)(O)c1cccc2ncc(O)cc12
1.34	IUPAC digitized pKa	1	0	Sc1ccc(I)c2ccc[nH+]c12	Sc1ccc(I)c2cccnc12,[S-]c1ccc(I)c2ccc[nH+]c12	mol7753	Sc1ccc(I)c2cccnc12
7.48	IUPAC digitized pKa	0	-1	Sc1ccc(I)c2cccnc12,[S-]c1ccc(I)c2ccc[nH+]c12	[S-]c1ccc(I)c2cccnc12	mol7753	Sc1ccc(I)c2cccnc12
2.24	IUPAC digitized pKa	1	0	Cc1cc(C)c2cccc(S)c2[nH+]1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
10.05	IUPAC digitized pKa	0	-1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	Cc1cc(C)c2cccc([S-])c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
2.24000000953674	QSARToolbox	1	0	Cc1cc(C)c2cccc(S)c2[nH+]1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
1.5	QSARToolbox	1	0	Cc1cc(C)c2cccc(S)c2[nH+]1	Cc1cc(C)c2cccc([S-])c2[nH+]1,Cc1cc(C)c2cccc(S)c2n1	mol7754	Cc1cc(C)c2cccc(S)c2n1
2.3	IUPAC digitized pKa	1	0	Cc1cc(S)c2[nH+]ccc(C)c2c1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
9.3	IUPAC digitized pKa	0	-1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	Cc1cc([S-])c2nccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
2.29999995231628	QSARToolbox	1	0	Cc1cc(S)c2[nH+]ccc(C)c2c1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
9.30000019073486	QSARToolbox	0	-1	Cc1cc(S)c2nccc(C)c2c1,Cc1cc([S-])c2[nH+]ccc(C)c2c1	Cc1cc([S-])c2nccc(C)c2c1	mol7755	Cc1cc(S)c2nccc(C)c2c1
2.28	IUPAC digitized pKa	1	0	Cc1ccc2cccc(S)c2[nH+]1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	mol7756	Cc1ccc2cccc(S)c2n1
9.06	IUPAC digitized pKa	0	-1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	Cc1ccc2cccc([S-])c2n1	mol7756	Cc1ccc2cccc(S)c2n1
2.27999997138977	QSARToolbox	1	0	Cc1ccc2cccc(S)c2[nH+]1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	mol7756	Cc1ccc2cccc(S)c2n1
9.60000038146973	QSARToolbox	0	-1	Cc1ccc2cccc(S)c2n1,Cc1ccc2cccc([S-])c2[nH+]1	Cc1ccc2cccc([S-])c2n1	mol7756	Cc1ccc2cccc(S)c2n1
2.07	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2c(S)cccc12	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
9.15	IUPAC digitized pKa	0	-1	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	Cc1ccnc2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
9.1	OCHEM	0	-1	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	Cc1ccnc2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
2.70000004768372	QSARToolbox	1	0	Cc1cc[nH+]c2c(S)cccc12	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
9.14999961853027	QSARToolbox	0	-1	Cc1ccnc2c(S)cccc12,Cc1cc[nH+]c2c([S-])cccc12	Cc1ccnc2c([S-])cccc12	mol7757	Cc1ccnc2c(S)cccc12
2.11	IUPAC digitized pKa	1	0	Cc1cc(S)c2[nH+]cccc2c1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
8.49	IUPAC digitized pKa	0	-1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	Cc1cc([S-])c2ncccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
2.10999989509583	QSARToolbox	1	0	Cc1cc(S)c2[nH+]cccc2c1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
8.48999977111816	QSARToolbox	0	-1	Cc1cc(S)c2ncccc2c1,Cc1cc([S-])c2[nH+]cccc2c1	Cc1cc([S-])c2ncccc2c1	mol7758	Cc1cc(S)c2ncccc2c1
2.25	IUPAC digitized pKa	1	0	Cc1ccc2ccc[nH+]c2c1S	Cc1ccc2cccnc2c1S,Cc1ccc2ccc[nH+]c2c1[S-]	mol7759	Cc1ccc2cccnc2c1S
9.27	IUPAC digitized pKa	0	-1	Cc1ccc2cccnc2c1S,Cc1ccc2ccc[nH+]c2c1[S-]	Cc1ccc2cccnc2c1[S-]	mol7759	Cc1ccc2cccnc2c1S
9.27000045776367	QSARToolbox	0	-1	Cc1ccc2cccnc2c1S,Cc1ccc2ccc[nH+]c2c1[S-]	Cc1ccc2cccnc2c1[S-]	mol7759	Cc1ccc2cccnc2c1S
4.08	IUPAC digitized pKa	1	0	CSc1cccc2ccc(C)[nH+]c12	CSc1cccc2ccc(C)nc12	mol7763	CSc1cccc2ccc(C)nc12
4.80000019073486	QSARToolbox	1	0	CSc1cccc2ccc(C)[nH+]c12	CSc1cccc2ccc(C)nc12	mol7763	CSc1cccc2ccc(C)nc12
4.27	IUPAC digitized pKa	1	0	CSc1cccc2c(C)cc[nH+]c12	CSc1cccc2c(C)ccnc12	mol7764	CSc1cccc2c(C)ccnc12
3.86	IUPAC digitized pKa	1	0	CSc1cc(C)cc2ccc[nH+]c12	CSc1cc(C)cc2cccnc12	mol7765	CSc1cc(C)cc2cccnc12
5.57	IUPAC digitized pKa	1	0	CSc1c(C)ccc2ccc[nH+]c12	CSc1c(C)ccc2cccnc12	mol7766	CSc1c(C)ccc2cccnc12
3.26	IUPAC digitized pKa	1	0	C[Se]c1cccc2ccc[nH+]c12	C[Se]c1cccc2cccnc12	mol7767	C[Se]c1cccc2cccnc12
-0.27	IUPAC digitized pKa	1	0	C[S@+]([O-])c1ccc2ccccc2[nH+]1	C[S@+]([O-])c1ccc2ccccc2n1	mol7768	C[S+]([O-])c1ccc2ccccc2n1
2.88	IUPAC digitized pKa	1	0	C[S@+]([O-])c1cc[nH+]c2ccccc12	C[S@+]([O-])c1ccnc2ccccc12	mol7769	C[S+]([O-])c1ccnc2ccccc12
-1.53	IUPAC digitized pKa	1	0	CS(=O)(=O)c1ccc2ccccc2[nH+]1	CS(=O)(=O)c1ccc2ccccc2n1	mol7770	CS(=O)(=O)c1ccc2ccccc2n1
2.16	IUPAC digitized pKa	0	-1	CSc1ccc(S(=O)(=O)O)c2cccnc12,CSc1ccc(S(=O)(=O)[O-])c2ccc[nH+]c12	CSc1ccc(S(=O)(=O)[O-])c2cccnc12	mol7773	CSc1ccc(S(=O)(=O)O)c2cccnc12
-0.08	IUPAC digitized pKa	1	0	[SeH]c1cccc2ccc[nH+]c12	[Se-]c1cccc2ccc[nH+]c12,[SeH]c1cccc2cccnc12	mol7774	[SeH]c1cccc2cccnc12
8.75	IUPAC digitized pKa	0	-1	[Se-]c1cccc2ccc[nH+]c12,[SeH]c1cccc2cccnc12	[Se-]c1cccc2cccnc12	mol7774	[SeH]c1cccc2cccnc12
3.38	IUPAC digitized pKa	1	0	Sc1cccc2c1[NH2+]CCC2	Sc1cccc2c1NCCC2,[S-]c1cccc2c1[NH2+]CCC2	mol7775	Sc1cccc2c1NCCC2
6.63	IUPAC digitized pKa	0	-1	Sc1cccc2c1NCCC2,[S-]c1cccc2c1[NH2+]CCC2	[S-]c1cccc2c1NCCC2	mol7775	Sc1cccc2c1NCCC2
1.31	IUPAC digitized pKa	1	0	Oc1cccc2ccc[n+](O)c12	[O-][n+]1cccc2cccc(O)c21,[O-]c1cccc2ccc[n+](O)c12	mol7776	[O-][n+]1cccc2cccc(O)c21
11.3	IUPAC digitized pKa	1	0	C[C@H]1C[C@H]2CC[NH+]1C(C)(C)C2	C[C@H]1C[C@H]2CCN1C(C)(C)C2	mol7777	CC1CC2CCN1C(C)(C)C2
-2.22	IUPAC digitized pKa	1	0	c1ccc2[nH+]occ2c1	c1ccc2nocc2c1	mol7778	c1ccc2nocc2c1
-1.22	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]oc(C)c12	Cc1cccc2noc(C)c12	mol7779	Cc1cccc2noc(C)c12
-1.24	IUPAC digitized pKa	1	0	Cc1o[nH+]c2ccccc12	Cc1onc2ccccc12	mol7780	Cc1onc2ccccc12
4.4	IUPAC digitized pKa	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
4.4000001	OCHEM	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
11.6	AttenGpKa training set	0	-1	Fc1cccc2[nH]cnc12	Fc1cccc2[n-]cnc12	mol7787	Fc1cccc2[nH]cnc12
4.2	AttenGpKa training set	1	0	Fc1cccc2[nH]c[nH+]c12	Fc1cccc2[nH]cnc12	mol7787	Fc1cccc2[nH]cnc12
4.92	IUPAC digitized pKa	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.11	IUPAC digitized pKa	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.1100001	OCHEM	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
12.5	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
5.0	AttenGpKa training set	1	0	Fc1ccc2[nH]c[nH+]c2c1	Fc1ccc2[nH]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
12.33	AttenGpKa training set	0	-1	Fc1ccc2[nH]cnc2c1	Fc1ccc2[n-]cnc2c1	mol7788	Fc1ccc2[nH]cnc2c1
-4.31	IUPAC digitized pKa	1	0	c1ccc(-c2cc3cccc-3o[nH+]2)cc1	c1ccc(-c2cc3cccc-3on2)cc1	mol7792	c1ccc(-c2cc3cccc-3on2)cc1
9.6	IUPAC digitized pKa	1	0	c1ccc2c(c1)C[NH2+]CCCN2,c1ccc2c(c1)CNCCC[NH2+]2	c1ccc2c(c1)CNCCCN2	mol7793	c1ccc2c(c1)CNCCCN2
3.6	IUPAC digitized pKa	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]2	c1ccc2c(c1)C[NH2+]CCCN2,c1ccc2c(c1)CNCCC[NH2+]2	mol7793	c1ccc2c(c1)CNCCCN2
3.55	IUPAC digitized pKa	1	0	ClCC[NH+](CCCl)Cc1cc(Cl)cc2c1OCOC2	ClCCN(CCCl)Cc1cc(Cl)cc2c1OCOC2	mol7794	ClCCN(CCCl)Cc1cc(Cl)cc2c1OCOC2
6.9	IUPAC digitized pKa	1	0	OCC[NH+](CCO)Cc1cc(Cl)cc2c1OCOC2	OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2	mol7795	OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2
-0.29	IUPAC digitized pKa	1	0	Cn1[nH+]cc(=O)c2ccccc21	Cn1ncc(=O)c2ccccc21	mol7797	Cn1ncc(=O)c2ccccc21
-1.29	IUPAC digitized pKa	1	0	Cn1[nH+]cc(=S)c2ccccc21	Cn1ncc(=S)c2ccccc21	mol7798	Cn1ncc(=S)c2ccccc21
3.96	IUPAC digitized pKa	1	0	c1[nH+][nH]c2c1CCCCC2	c1n[nH]c2c1CCCCC2	mol7799	c1n[nH]c2c1CCCCC2
4.57	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c1CCCCC2	Cc1n[nH]c2c1CCCCC2	mol7800	Cc1n[nH]c2c1CCCCC2
3.61	IUPAC digitized pKa	1	0	c1[nH+][nH]c2c1CCC2	c1n[nH]c2c1CCC2	mol7801	c1n[nH]c2c1CCC2
6.79	IUPAC digitized pKa	1	0	c1ccn2cc[nH+]c2c1	c1ccn2ccnc2c1	mol7802	c1ccn2ccnc2c1
6.9	Baltruschat ChEMBL	1	0	c1ccn2cc[nH+]c2c1	c1ccn2ccnc2c1	mol7802	c1ccn2ccnc2c1
5.18	IUPAC digitized pKa	1	0	Cc1cc[nH+]c2[nH]ccc12	Cc1ccnc2[nH]ccc12	mol7803	Cc1ccnc2[nH]ccc12
5.23	AttenGpKa training set	1	0	Cc1cc[nH+]c2[nH]ccc12	Cc1ccnc2[nH]ccc12	mol7803	Cc1ccnc2[nH]ccc12
4.86	IUPAC digitized pKa	1	0	Cc1c[nH+]c2[nH]ccc2c1	Cc1cnc2[nH]ccc2c1	mol7804	Cc1cnc2[nH]ccc2c1
4.91	AttenGpKa training set	1	0	Cc1c[nH+]c2[nH]ccc2c1	Cc1cnc2[nH]ccc2c1	mol7804	Cc1cnc2[nH]ccc2c1
5.13	IUPAC digitized pKa	1	0	Cc1ccc2cc[nH]c2[nH+]1	Cc1ccc2cc[nH]c2n1	mol7805	Cc1ccc2cc[nH]c2n1
5.18	AttenGpKa training set	1	0	Cc1ccc2cc[nH]c2[nH+]1	Cc1ccc2cc[nH]c2n1	mol7805	Cc1ccc2cc[nH]c2n1
5.54	IUPAC digitized pKa	1	0	c1ccn2c[nH+]cc2c1	c1ccn2cncc2c1	mol7807	c1ccn2cncc2c1
8.67	IUPAC digitized pKa	1	0	Cn1cc2cc[nH+]cc2c1	Cn1cc2ccncc2c1	mol7808	Cn1cc2ccncc2c1
6.19	IUPAC digitized pKa	0	-1	Cc1c(C#N)c(O)nc2c1CCO2	Cc1c(C#N)c([O-])nc2c1CCO2	mol7809	Cc1c(C#N)c(O)nc2c1CCO2
8.92	IUPAC digitized pKa	0	-1	Cc1cc(O)nc2c1CCO2	Cc1cc([O-])nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
8.44	Datawarrior	0	-1	Cc1cc(O)nc2c1CCO2	Cc1cc([O-])nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
2.42	Datawarrior	1	0	Cc1cc(O)[nH+]c2c1CCO2	Cc1cc(O)nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
2.4200001	OCHEM	1	0	Cc1cc(O)[nH+]c2c1CCO2	Cc1cc(O)nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
8.4399996	OCHEM	0	-1	Cc1cc(O)nc2c1CCO2	Cc1cc([O-])nc2c1CCO2	mol7812	Cc1cc(O)nc2c1CCO2
9.85	IUPAC digitized pKa	0	-1	Oc1occ2c1CCCN2,[O-]c1occ2c1CCC[NH2+]2	[O-]c1occ2c1CCCN2	mol7815	Oc1occ2c1CCCN2
4.01	IUPAC digitized pKa	1	0	c1[nH+][nH]c2c1CCCC2	c1n[nH]c2c1CCCC2	mol7818	c1n[nH]c2c1CCCC2
4.65	IUPAC digitized pKa	1	0	Cc1[nH+][nH]c2c1CCCC2	Cc1n[nH]c2c1CCCC2	mol7819	Cc1n[nH]c2c1CCCC2
10.16	IUPAC digitized pKa	1	0	C1CN[C@@H]2CCC[NH2+][C@H]2C1	C1CN[C@@H]2CCCN[C@H]2C1	mol7820	C1CN[C@@H]2CCCN[C@H]2C1
6.86	IUPAC digitized pKa	2	1	C1C[NH2+][C@@H]2CCC[NH2+][C@H]2C1	C1CN[C@@H]2CCC[NH2+][C@H]2C1	mol7820	C1CN[C@@H]2CCCN[C@H]2C1
10.31	IUPAC digitized pKa	1	0	C1C[NH2+][C@H]2CCCN[C@H]2C1	C1CN[C@H]2CCCN[C@H]2C1	mol7821	C1CN[C@H]2CCCN[C@H]2C1
6.65	IUPAC digitized pKa	2	1	C1C[NH2+][C@H]2CCC[NH2+][C@H]2C1	C1C[NH2+][C@H]2CCCN[C@H]2C1	mol7821	C1CN[C@H]2CCCN[C@H]2C1
0.63	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cnc2ccc[nH+]c2c1,O=[N+]([O-])c1c[nH+]c2cccnc2c1	O=[N+]([O-])c1cnc2cccnc2c1	mol7822	O=[N+]([O-])c1cnc2cccnc2c1
6.96	IUPAC digitized pKa	1	0	c1c[nH+]c2c(c1)NCCC2,c1cnc2c(c1)[NH2+]CCC2	c1cnc2c(c1)NCCC2	mol7823	c1cnc2c(c1)NCCC2
-1.35	IUPAC digitized pKa	2	1	c1c[nH+]c2c(c1)[NH2+]CCC2	c1c[nH+]c2c(c1)NCCC2,c1cnc2c(c1)[NH2+]CCC2	mol7823	c1cnc2c(c1)NCCC2
10.68	IUPAC digitized pKa	1	0	C1C[NH2+][C@@H]2CCNC[C@H]2C1,C1CN[C@@H]2CC[NH2+]C[C@H]2C1	C1CN[C@@H]2CCNC[C@H]2C1	mol7824	C1CN[C@@H]2CCNC[C@H]2C1
8.18	IUPAC digitized pKa	2	1	C1C[NH2+][C@@H]2CC[NH2+]C[C@H]2C1	C1C[NH2+][C@@H]2CCNC[C@H]2C1,C1CN[C@@H]2CC[NH2+]C[C@H]2C1	mol7824	C1CN[C@@H]2CCNC[C@H]2C1
10.19	IUPAC digitized pKa	1	0	c1cc2c(cn1)CCC[NH2+]2,c1cc2c(c[nH+]1)CCCN2	c1cc2c(cn1)CCCN2	mol7826	c1cc2c(cn1)CCCN2
10.16	IUPAC digitized pKa	1	0	C1C[NH2+][C@@H]2CNCC[C@H]2C1,C1CN[C@@H]2C[NH2+]CC[C@H]2C1	C1CN[C@@H]2CNCC[C@H]2C1	mol7827	C1CNC2CNCCC2C1
7.07	IUPAC digitized pKa	2	1	C1C[NH2+][C@@H]2C[NH2+]CC[C@H]2C1	C1C[NH2+][C@@H]2CNCC[C@H]2C1,C1CN[C@@H]2C[NH2+]CC[C@H]2C1	mol7827	C1CNC2CNCCC2C1
7.08	IUPAC digitized pKa	1	0	c1cc2c(c[nH+]1)NCCC2,c1cc2c(cn1)[NH2+]CCC2	c1cc2c(cn1)NCCC2	mol7828	c1cc2c(cn1)NCCC2
-1.35	IUPAC digitized pKa	2	1	c1cc2c(c[nH+]1)[NH2+]CCC2	c1cc2c(c[nH+]1)NCCC2,c1cc2c(cn1)[NH2+]CCC2	mol7828	c1cc2c(cn1)NCCC2
8.56	IUPAC digitized pKa	1	0	c1cnc2c(c1)CC[NH2+]C2,c1c[nH+]c2c(c1)CCNC2	c1cnc2c(c1)CCNC2	mol7829	c1cnc2c(c1)CCNC2
2.48	IUPAC digitized pKa	2	1	c1c[nH+]c2c(c1)CC[NH2+]C2	c1cnc2c(c1)CC[NH2+]C2,c1c[nH+]c2c(c1)CCNC2	mol7829	c1cnc2c(c1)CCNC2
9.36	IUPAC digitized pKa	1	0	C1CN[C@@H]2[NH2+]CCC[C@H]2C1	C1CN[C@H]2NCCC[C@@H]2C1	mol7830	C1CNC2NCCCC2C1
4.82	IUPAC digitized pKa	2	1	C1C[NH2+][C@H]2[NH2+]CCC[C@@H]2C1	C1CN[C@@H]2[NH2+]CCC[C@H]2C1	mol7830	C1CNC2NCCCC2C1
7.61	IUPAC digitized pKa	1	0	c1c[nH+]c2c(c1)CCCN2,c1cnc2c(c1)CCC[NH2+]2	c1cnc2c(c1)CCCN2	mol7831	c1cnc2c(c1)CCCN2
7.25	IUPAC digitized pKa	1	0	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	NNc1nncc2ccccc12	mol7832	NNc1nncc2ccccc12
2.9	IUPAC digitized pKa	2	1	N[NH2+]c1n[nH+]cc2ccccc12,NNc1[nH+][nH+]cc2ccccc12,[NH3+][NH2+]c1nncc2ccccc12,N[NH2+]c1[nH+]ncc2ccccc12,[NH3+]Nc1n[nH+]cc2ccccc12,[NH3+]Nc1[nH+]ncc2ccccc12	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	mol7832	NNc1nncc2ccccc12
7.1	IUPAC digitized pKa	1	0	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	NNc1nncc2ccccc12	mol7832	NNc1nncc2ccccc12
7.3	Baltruschat ChEMBL	1	0	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	NNc1nncc2ccccc12	mol7832	NNc1nncc2ccccc12
2.90000009536743	QSARToolbox	2	1	N[NH2+]c1n[nH+]cc2ccccc12,NNc1[nH+][nH+]cc2ccccc12,[NH3+][NH2+]c1nncc2ccccc12,N[NH2+]c1[nH+]ncc2ccccc12,[NH3+]Nc1n[nH+]cc2ccccc12,[NH3+]Nc1[nH+]ncc2ccccc12	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	mol7832	NNc1nncc2ccccc12
0.5	AttenGpKa training set	2	1	N[NH2+]c1n[nH+]cc2ccccc12,NNc1[nH+][nH+]cc2ccccc12,[NH3+][NH2+]c1nncc2ccccc12,N[NH2+]c1[nH+]ncc2ccccc12,[NH3+]Nc1n[nH+]cc2ccccc12,[NH3+]Nc1[nH+]ncc2ccccc12	[NH3+]Nc1nncc2ccccc12,NNc1n[nH+]cc2ccccc12,N[NH2+]c1nncc2ccccc12,NNc1[nH+]ncc2ccccc12	mol7832	NNc1nncc2ccccc12
10.17	IUPAC digitized pKa	0	-1	Cc1cc(O)nc2c1CCCO2	Cc1cc([O-])nc2c1CCCO2	mol7833	Cc1cc(O)nc2c1CCCO2
3.04	IUPAC digitized pKa	1	0	COc1cc(C)c2c([nH+]1)OCCC2	COc1cc(C)c2c(n1)OCCC2	mol7834	COc1cc(C)c2c(n1)OCCC2
-0.24	IUPAC digitized pKa	1	0	O=C1CC(=O)N2CCCCC2=[NH+]1	O=C1CC(=O)N2CCCCC2=N1	mol7836	O=C1CC(=O)N2CCCCC2=N1
7.07	IUPAC digitized pKa	0	-1	O=C1CC(=O)N2CCCCC2=N1	O=c1[cH-]c(=O)n2c(n1)CCCC2	mol7836	O=C1CC(=O)N2CCCCC2=N1
4.83	IUPAC digitized pKa	1	0	COc1cccc2[nH+]c(N)ncc12,COc1cccc2nc([NH3+])ncc12,COc1cccc2nc(N)[nH+]cc12	COc1cccc2nc(N)ncc12	mol7837	COc1cccc2nc(N)ncc12
4.82999992370606	QSARToolbox	1	0	COc1cccc2[nH+]c(N)ncc12,COc1cccc2nc([NH3+])ncc12,COc1cccc2nc(N)[nH+]cc12	COc1cccc2nc(N)ncc12	mol7837	COc1cccc2nc(N)ncc12
4.72	IUPAC digitized pKa	1	0	COc1ccc2nc(N)[nH+]cc2c1,COc1ccc2nc([NH3+])ncc2c1,COc1ccc2[nH+]c(N)ncc2c1	COc1ccc2nc(N)ncc2c1	mol7838	COc1ccc2nc(N)ncc2c1
4.71999979019165	QSARToolbox	1	0	COc1ccc2nc(N)[nH+]cc2c1,COc1ccc2nc([NH3+])ncc2c1,COc1ccc2[nH+]c(N)ncc2c1	COc1ccc2nc(N)ncc2c1	mol7838	COc1ccc2nc(N)ncc2c1
5.01	IUPAC digitized pKa	1	0	COc1ccc2cnc(N)[nH+]c2c1,COc1ccc2cnc([NH3+])nc2c1,COc1ccc2c[nH+]c(N)nc2c1	COc1ccc2cnc(N)nc2c1	mol7839	COc1ccc2cnc(N)nc2c1
5.09999990463257	QSARToolbox	1	0	COc1ccc2cnc(N)[nH+]c2c1,COc1ccc2cnc([NH3+])nc2c1,COc1ccc2c[nH+]c(N)nc2c1	COc1ccc2cnc(N)nc2c1	mol7839	COc1ccc2cnc(N)nc2c1
4.58	IUPAC digitized pKa	1	0	COc1cccc2cnc(N)[nH+]c12,COc1cccc2cnc([NH3+])nc12,COc1cccc2c[nH+]c(N)nc12	COc1cccc2cnc(N)nc12	mol7840	COc1cccc2cnc(N)nc12
4.57999992370606	QSARToolbox	1	0	COc1cccc2cnc(N)[nH+]c12,COc1cccc2cnc([NH3+])nc12,COc1cccc2c[nH+]c(N)nc12	COc1cccc2cnc(N)nc12	mol7840	COc1cccc2cnc(N)nc12
5.31	IUPAC digitized pKa	1	0	Cc1nc(N)[nH+]c2ccccc12,Cc1nc([NH3+])nc2ccccc12,Cc1[nH+]c(N)nc2ccccc12	Cc1nc(N)nc2ccccc12	mol7841	Cc1nc(N)nc2ccccc12
5.30999994277954	QSARToolbox	1	0	Cc1nc(N)[nH+]c2ccccc12,Cc1nc([NH3+])nc2ccccc12,Cc1[nH+]c(N)nc2ccccc12	Cc1nc(N)nc2ccccc12	mol7841	Cc1nc(N)nc2ccccc12
9.34	IUPAC digitized pKa	1	0	CC(C)(C)c1nc[nH+]c2ccccc12,CC(C)(C)c1[nH+]cnc2ccccc12	CC(C)(C)c1ncnc2ccccc12	mol7843	CC(C)(C)c1ncnc2ccccc12
9.34000015258789	QSARToolbox	1	0	CC(C)(C)c1nc[nH+]c2ccccc12,CC(C)(C)c1[nH+]cnc2ccccc12	CC(C)(C)c1ncnc2ccccc12	mol7843	CC(C)(C)c1ncnc2ccccc12
8.38	IUPAC digitized pKa	1	0	CC(C)(C)C1=[NH+]c2ccccc2[C@H](O)N1	CC(C)(C)C1=Nc2ccccc2[C@H](O)N1	mol7844	CC(C)(C)C1=Nc2ccccc2C(O)N1
3.82	IUPAC digitized pKa	1	0	Cc1[nH+]c(C(C)(C)C)nc2ccccc12,Cc1nc(C(C)(C)C)[nH+]c2ccccc12	Cc1nc(C(C)(C)C)nc2ccccc12	mol7845	Cc1nc(C(C)(C)C)nc2ccccc12
3.8199999332428	QSARToolbox	1	0	Cc1[nH+]c(C(C)(C)C)nc2ccccc12,Cc1nc(C(C)(C)C)[nH+]c2ccccc12	Cc1nc(C(C)(C)C)nc2ccccc12	mol7845	Cc1nc(C(C)(C)C)nc2ccccc12
0.53	IUPAC digitized pKa	1	0	NC(=O)c1ncc2ccccc2[nH+]1,NC(=O)c1nc2ccccc2c[nH+]1	NC(=O)c1ncc2ccccc2n1	mol7846	NC(=O)c1ncc2ccccc2n1
0.529999971389771	QSARToolbox	1	0	NC(=O)c1ncc2ccccc2[nH+]1,NC(=O)c1nc2ccccc2c[nH+]1	NC(=O)c1ncc2ccccc2n1	mol7846	NC(=O)c1ncc2ccccc2n1
0.5	IUPAC digitized pKa	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
3.34999990463257	QSARToolbox	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
3.4	AttenGpKa training set	1	0	NC(=O)c1[nH+]cnc2ccccc12,NC(=O)c1nc[nH+]c2ccccc12	NC(=O)c1ncnc2ccccc12	mol7847	NC(=O)c1ncnc2ccccc12
6.88	IUPAC digitized pKa	1	0	NC(=O)[C@]1(O)NC=[NH+]c2ccccc21	NC(=O)[C@]1(O)NC=Nc2ccccc21	mol7848	NC(=O)C1(O)NC=Nc2ccccc21
7.77	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccc(C)cc2[C@](O)(C(N)=O)N1	CC1=Nc2ccc(C)cc2[C@](O)(C(N)=O)N1	mol7849	CC1=Nc2ccc(C)cc2C(O)(C(N)=O)N1
7.57	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccccc2[C@@](O)(C(N)=O)N1	CC1=Nc2ccccc2[C@@](O)(C(N)=O)N1	mol7850	CC1=Nc2ccccc2C(O)(C(N)=O)N1
7.13	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccc(F)cc2[C@@](O)(C(N)=O)N1	CC1=Nc2ccc(F)cc2[C@@](O)(C(N)=O)N1	mol7852	CC1=Nc2ccc(F)cc2C(O)(C(N)=O)N1
1.03	IUPAC digitized pKa	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
1.29999995231628	QSARToolbox	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
4.13000011444092	QSARToolbox	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
4.21	AttenGpKa training set	1	0	Cc1nc2ccc(F)cc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2cc(F)ccc2[nH+]1	Cc1nc(C(N)=O)c2cc(F)ccc2n1	mol7853	Cc1nc(C(N)=O)c2cc(F)ccc2n1
1.57	IUPAC digitized pKa	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
1.57000005245209	QSARToolbox	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
4.3600001335144	QSARToolbox	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
4.4	AttenGpKa training set	1	0	Cc1nc2ccccc2c(C(N)=O)[nH+]1,Cc1nc(C(N)=O)c2ccccc2[nH+]1	Cc1nc(C(N)=O)c2ccccc2n1	mol7854	Cc1nc(C(N)=O)c2ccccc2n1
7.82	IUPAC digitized pKa	0	-1	O=C([O-])[C@]1(O)NC=[NH+]c2ccccc21,O=C(O)[C@]1(O)NC=Nc2ccccc21	O=C([O-])[C@]1(O)NC=Nc2ccccc21	mol7856	O=C(O)C1(O)NC=Nc2ccccc21
6.95	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2cccc(Cl)c21	O[C@@H]1NC=Nc2cccc(Cl)c21	mol7857	OC1NC=Nc2cccc(Cl)c21
7.15	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2ccc(Cl)cc21	O[C@@H]1NC=Nc2ccc(Cl)cc21	mol7858	OC1NC=Nc2ccc(Cl)cc21
7.0	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2cc(Cl)ccc21	O[C@H]1NC=Nc2cc(Cl)ccc21	mol7859	OC1NC=Nc2cc(Cl)ccc21
6.55	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2c(Cl)cccc21	O[C@H]1NC=Nc2c(Cl)cccc21	mol7860	OC1NC=Nc2c(Cl)cccc21
-0.75	IUPAC digitized pKa	1	0	Cc1nc(Cl)[nH+]c2ccccc12,Cc1[nH+]c(Cl)nc2ccccc12	Cc1nc(Cl)nc2ccccc12	mol7862	Cc1nc(Cl)nc2ccccc12
-2.56	IUPAC digitized pKa	1	0	N#Cc1ncc2ccccc2[nH+]1,N#Cc1nc2ccccc2c[nH+]1	N#Cc1ncc2ccccc2n1	mol7863	N#Cc1ncc2ccccc2n1
-2.55999994277954	QSARToolbox	1	0	N#Cc1ncc2ccccc2[nH+]1,N#Cc1nc2ccccc2c[nH+]1	N#Cc1ncc2ccccc2n1	mol7863	N#Cc1ncc2ccccc2n1
9.37	IUPAC digitized pKa	1	0	C1CC[C@H]2NC[NH2+]C[C@@H]2C1,C1CC[C@H]2[NH2+]CNC[C@@H]2C1	C1CC[C@H]2NCNC[C@@H]2C1	mol7864	C1CC[C@H]2NCNC[C@@H]2C1
2.7	IUPAC digitized pKa	2	1	C1CC[C@H]2[NH2+]C[NH2+]C[C@@H]2C1	C1CC[C@H]2NC[NH2+]C[C@@H]2C1,C1CC[C@H]2[NH2+]CNC[C@@H]2C1	mol7864	C1CC[C@H]2NCNC[C@@H]2C1
9.31	IUPAC digitized pKa	1	0	C1CC[C@@H]2[NH2+]CNC[C@@H]2C1,C1CC[C@@H]2NC[NH2+]C[C@@H]2C1	C1CC[C@@H]2NCNC[C@@H]2C1	mol7865	C1CC[C@@H]2NCNC[C@@H]2C1
2.85	IUPAC digitized pKa	2	1	C1CC[C@@H]2[NH2+]C[NH2+]C[C@@H]2C1	C1CC[C@@H]2[NH2+]CNC[C@@H]2C1,C1CC[C@@H]2NC[NH2+]C[C@@H]2C1	mol7865	C1CC[C@@H]2NCNC[C@@H]2C1
7.96	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
8.12	Datawarrior	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
8.1199999	OCHEM	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
7.96000003814697	QSARToolbox	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
6.07	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2c(Cl)ccc(Cl)c12,Nc1nc([NH3+])c2c(Cl)ccc(Cl)c2n1,Nc1nc2c(Cl)ccc(Cl)c2c(N)[nH+]1,Nc1nc(N)c2c(Cl)ccc(Cl)c2[nH+]1	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1	mol7867	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1
6.69999980926514	QSARToolbox	1	0	Nc1nc([NH3+])nc2c(Cl)ccc(Cl)c12,Nc1nc([NH3+])c2c(Cl)ccc(Cl)c2n1,Nc1nc2c(Cl)ccc(Cl)c2c(N)[nH+]1,Nc1nc(N)c2c(Cl)ccc(Cl)c2[nH+]1	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1	mol7867	Nc1nc(N)c2c(Cl)ccc(Cl)c2n1
8.29	IUPAC digitized pKa	1	0	CCc1cccc2c(N)[nH+]c(N)nc12,CCc1cccc2c(N)nc([NH3+])nc12,CCc1cccc2c([NH3+])nc(N)nc12,CCc1cccc2c(N)nc(N)[nH+]c12	CCc1cccc2c(N)nc(N)nc12	mol7868	CCc1cccc2c(N)nc(N)nc12
8.28999996185303	QSARToolbox	1	0	CCc1cccc2c(N)[nH+]c(N)nc12,CCc1cccc2c(N)nc([NH3+])nc12,CCc1cccc2c([NH3+])nc(N)nc12,CCc1cccc2c(N)nc(N)[nH+]c12	CCc1cccc2c(N)nc(N)nc12	mol7868	CCc1cccc2c(N)nc(N)nc12
-0.87	IUPAC digitized pKa	1	0	ClC(Cl)c1ncc2ccccc2[nH+]1,ClC(Cl)c1nc2ccccc2c[nH+]1	ClC(Cl)c1ncc2ccccc2n1	mol7869	ClC(Cl)c1ncc2ccccc2n1
-0.870000004768372	QSARToolbox	1	0	ClC(Cl)c1ncc2ccccc2[nH+]1,ClC(Cl)c1nc2ccccc2c[nH+]1	ClC(Cl)c1ncc2ccccc2n1	mol7869	ClC(Cl)c1ncc2ccccc2n1
0.11	IUPAC digitized pKa	1	0	Cc1nc(C(Cl)Cl)[nH+]c2ccccc12,Cc1[nH+]c(C(Cl)Cl)nc2ccccc12	Cc1nc(C(Cl)Cl)nc2ccccc12	mol7870	Cc1nc(C(Cl)Cl)nc2ccccc12
0.109999999403954	QSARToolbox	1	0	Cc1nc(C(Cl)Cl)[nH+]c2ccccc12,Cc1[nH+]c(C(Cl)Cl)nc2ccccc12	Cc1nc(C(Cl)Cl)nc2ccccc12	mol7870	Cc1nc(C(Cl)Cl)nc2ccccc12
8.65	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccc(C)cc2[C@@H](O)N1	CC1=Nc2ccc(C)cc2[C@@H](O)N1	mol7871	CC1=Nc2ccc(C)cc2C(O)N1
8.41	IUPAC digitized pKa	1	0	CC(C)C1=[NH+]c2ccccc2[C@H](O)N1	CC(C)C1=Nc2ccccc2[C@H](O)N1	mol7872	CC(C)C1=Nc2ccccc2C(O)N1
7.71	IUPAC digitized pKa	1	0	COc1cccc2c1[C@H](O)NC=[NH+]2	COc1cccc2c1[C@H](O)NC=N2	mol7873	COc1cccc2c1C(O)NC=N2
8.05	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[C@@H](O)NC=[NH+]2	COc1ccc2c(c1)[C@@H](O)NC=N2	mol7874	COc1ccc2c(c1)C(O)NC=N2
7.35	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[NH+]=CN[C@H]2O	COc1ccc2c(c1)N=CN[C@H]2O	mol7875	COc1ccc2c(c1)N=CNC2O
7.82	IUPAC digitized pKa	1	0	COc1cccc2c1[NH+]=CN[C@@H]2O	COc1cccc2c1N=CN[C@@H]2O	mol7876	COc1cccc2c1N=CNC2O
8.38	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[NH+]=C(C)N[C@@H]2O	COc1ccc2c(c1)N=C(C)N[C@@H]2O	mol7877	COc1ccc2c(c1)N=C(C)NC2O
8.31	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccccc2[C@@H](O)N1	CC1=Nc2ccccc2[C@@H](O)N1	mol7878	CC1=Nc2ccccc2C(O)N1
7.89	IUPAC digitized pKa	1	0	Cc1cccc2c1[C@@H](O)NC=[NH+]2	Cc1cccc2c1[C@@H](O)NC=N2	mol7879	Cc1cccc2c1C(O)NC=N2
7.88	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[NH+]=CN[C@H]2O	Cc1ccc2c(c1)N=CN[C@H]2O	mol7880	Cc1ccc2c(c1)N=CNC2O
7.85	IUPAC digitized pKa	1	0	Cc1cccc2c1[NH+]=CN[C@H]2O	Cc1cccc2c1N=CN[C@H]2O	mol7881	Cc1cccc2c1N=CNC2O
6.43	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2c1[C@H](O)NC=[NH+]2	O=[N+]([O-])c1cccc2c1[C@H](O)NC=N2	mol7882	O=[N+]([O-])c1cccc2c1C(O)NC=N2
7.02	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2c(c1)[C@@H](O)NC=[NH+]2	O=[N+]([O-])c1ccc2c(c1)[C@@H](O)NC=N2	mol7883	O=[N+]([O-])c1ccc2c(c1)C(O)NC=N2
6.15	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2c(c1)[NH+]=CN[C@@H]2O	O=[N+]([O-])c1ccc2c(c1)N=CN[C@@H]2O	mol7884	O=[N+]([O-])c1ccc2c(c1)N=CNC2O
6.0	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cccc2c1[NH+]=CN[C@H]2O	O=[N+]([O-])c1cccc2c1N=CN[C@H]2O	mol7885	O=[N+]([O-])c1cccc2c1N=CNC2O
6.9	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2cccc(C(F)(F)F)c21	O[C@H]1NC=Nc2cccc(C(F)(F)F)c21	mol7886	OC1NC=Nc2cccc(C(F)(F)F)c21
6.75	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2ccc(C(F)(F)F)cc21	O[C@H]1NC=Nc2ccc(C(F)(F)F)cc21	mol7887	OC1NC=Nc2ccc(C(F)(F)F)cc21
6.85	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2cc(C(F)(F)F)ccc21	O[C@H]1NC=Nc2cc(C(F)(F)F)ccc21	mol7888	OC1NC=Nc2cc(C(F)(F)F)ccc21
6.0	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2c1cccc2C(F)(F)F	O[C@@H]1NC=Nc2c1cccc2C(F)(F)F	mol7889	OC1NC=Nc2c1cccc2C(F)(F)F
9.22	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccc(C)cc2[C@](C)(O)N1	CC1=Nc2ccc(C)cc2[C@](C)(O)N1	mol7890	CC1=Nc2ccc(C)cc2C(C)(O)N1
10.23	IUPAC digitized pKa	1	0	COc1cccc2nc(=[NH2+])n(C)cc12,COc1cccc2[nH+]c(=N)n(C)cc12	COc1cccc2nc(=N)n(C)cc12	mol7891	COc1cccc2nc(=N)n(C)cc12
10.63	IUPAC digitized pKa	1	0	COc1ccc2nc(=[NH2+])n(C)cc2c1,COc1ccc2[nH+]c(=N)n(C)cc2c1	COc1ccc2nc(=N)n(C)cc2c1	mol7892	COc1ccc2nc(=N)n(C)cc2c1
10.51	IUPAC digitized pKa	1	0	COc1ccc2cn(C)c(=N)[nH+]c2c1,COc1ccc2cn(C)c(=[NH2+])nc2c1	COc1ccc2cn(C)c(=N)nc2c1	mol7893	COc1ccc2cn(C)c(=N)nc2c1
11.15	IUPAC digitized pKa	1	0	Cn1c[nH+]c(=N)c2ccccc21,Cn1cnc(=[NH2+])c2ccccc21	Cn1cnc(=N)c2ccccc21	mol7894	Cn1cnc(=N)c2ccccc21
10.26	IUPAC digitized pKa	1	0	Cn1cc2ccccc2[nH+]c1=N,Cn1cc2ccccc2nc1=[NH2+]	Cn1cc2ccccc2nc1=N	mol7895	Cn1cc2ccccc2nc1=N
9.16	IUPAC digitized pKa	1	0	CC(C)[C@H]1NC=[NH+]c2ccccc21	CC(C)[C@H]1NC=Nc2ccccc21	mol7896	CC(C)C1NC=Nc2ccccc21
9.21	AttenGpKa training set	1	0	CC(C)[C@H]1NC=[NH+]c2ccccc21	CC(C)[C@H]1NC=Nc2ccccc21	mol7896	CC(C)C1NC=Nc2ccccc21
5.2	IUPAC digitized pKa	1	0	C[NH+](C)c1ncc2ccccc2n1,CN(C)c1ncc2ccccc2[nH+]1,CN(C)c1nc2ccccc2c[nH+]1	CN(C)c1ncc2ccccc2n1	mol7899	CN(C)c1ncc2ccccc2n1
6.08	IUPAC digitized pKa	1	0	Cc1nc([NH+](C)C)nc2ccccc12,Cc1nc(N(C)C)[nH+]c2ccccc12,Cc1[nH+]c(N(C)C)nc2ccccc12	Cc1nc(N(C)C)nc2ccccc12	mol7900	Cc1nc(N(C)C)nc2ccccc12
2.9	IUPAC digitized pKa	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
2.90000009536743	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.5	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.51	AttenGpKa training set	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
2.77	IUPAC digitized pKa	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.02	IUPAC digitized pKa	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
2.895	OCHEM	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
2.76999998092651	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.20000004768372	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.07	AttenGpKa training set	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
9.16	IUPAC digitized pKa	1	0	CC[C@@H]1NC=[NH+]c2ccccc21	CC[C@@H]1NC=Nc2ccccc21	mol7903	CCC1NC=Nc2ccccc21
9.21	AttenGpKa training set	1	0	CC[C@@H]1NC=[NH+]c2ccccc21	CC[C@@H]1NC=Nc2ccccc21	mol7903	CCC1NC=Nc2ccccc21
8.41	IUPAC digitized pKa	1	0	CCC1=[NH+]c2ccccc2[C@@H](O)N1	CCC1=Nc2ccccc2[C@@H](O)N1	mol7904	CCC1=Nc2ccccc2C(O)N1
7.47	IUPAC digitized pKa	1	0	CCSc1ccc2c(c1)[NH+]=CN[C@@H]2O	CCSc1ccc2c(c1)N=CN[C@@H]2O	mol7906	CCSc1ccc2c(c1)N=CNC2O
6.9	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2cccc(F)c21	O[C@H]1NC=Nc2cccc(F)c21	mol7910	OC1NC=Nc2cccc(F)c21
7.23	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2ccc(F)cc21	O[C@H]1NC=Nc2ccc(F)cc21	mol7911	OC1NC=Nc2ccc(F)cc21
7.11	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2cc(F)ccc21	O[C@H]1NC=Nc2cc(F)ccc21	mol7912	OC1NC=Nc2cc(F)ccc21
8.06	IUPAC digitized pKa	1	0	CC1=[NH+]c2ccc(F)cc2[C@@H](O)N1	CC1=Nc2ccc(F)cc2[C@@H](O)N1	mol7913	CC1=Nc2ccc(F)cc2C(O)N1
2.76	IUPAC digitized pKa	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
3.01	IUPAC digitized pKa	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
2.885	OCHEM	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
2.75999999046326	QSARToolbox	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
3.09999990463257	QSARToolbox	1	0	CC(C)c1nc[nH+]c2ccccc12,CC(C)c1[nH+]cnc2ccccc12	CC(C)c1ncnc2ccccc12	mol7915	CC(C)c1ncnc2ccccc12
2.32	IUPAC digitized pKa	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
3.39000010490417	QSARToolbox	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
2.3199999332428	QSARToolbox	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
3.41	AttenGpKa training set	1	0	COc1cccc2nc[nH+]cc12,COc1cccc2[nH+]cncc12	COc1cccc2ncncc12	mol4635	COc1cccc2ncncc12
2.1	IUPAC digitized pKa	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
2.82999992370605	QSARToolbox	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
2.09999990463257	QSARToolbox	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
2.85	AttenGpKa training set	1	0	COc1ccc2nc[nH+]cc2c1,COc1ccc2[nH+]cncc2c1	COc1ccc2ncncc2c1	mol4636	COc1ccc2ncncc2c1
2.81	IUPAC digitized pKa	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.86999988555908	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.80999994277954	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.89	AttenGpKa training set	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
1.93	IUPAC digitized pKa	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.49000000953674	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.50999999046326	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
1.92999994754791	QSARToolbox	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
3.51	AttenGpKa training set	1	0	COc1cccc2cnc[nH+]c12,COc1cccc2c[nH+]cnc12	COc1cccc2cncnc12	mol4638	COc1cccc2cncnc12
2.27	IUPAC digitized pKa	1	0	COc1nc(C)c2ccccc2[nH+]1,COc1nc2ccccc2c(C)[nH+]1	COc1nc(C)c2ccccc2n1	mol7916	COc1nc(C)c2ccccc2n1
4.93	IUPAC digitized pKa	1	0	CNc1nc2ccc(OC)cc2c[nH+]1,C[NH2+]c1ncc2cc(OC)ccc2n1,CNc1ncc2cc(OC)ccc2[nH+]1	CNc1ncc2cc(OC)ccc2n1	mol7918	CNc1ncc2cc(OC)ccc2n1
2.95	IUPAC digitized pKa	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.5	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
2.95000004768372	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.51999998092651	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.52	AttenGpKa training set	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
2.26	IUPAC digitized pKa	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
3.60999989509583	QSARToolbox	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
2.25999999046326	QSARToolbox	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
3.63	AttenGpKa training set	1	0	Cc1cccc2nc[nH+]cc12,Cc1cccc2[nH+]cncc12	Cc1cccc2ncncc12	mol4641	Cc1cccc2ncncc12
2.13	IUPAC digitized pKa	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
3.39000010490417	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
2.13000011444092	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
3.41	AttenGpKa training set	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
2.49	IUPAC digitized pKa	1	0	Cc1ccc2cnc[nH+]c2c1,Cc1ccc2c[nH+]cnc2c1	Cc1ccc2cncnc2c1	mol4643	Cc1ccc2cncnc2c1
3.15000009536743	QSARToolbox	1	0	Cc1ccc2cnc[nH+]c2c1,Cc1ccc2c[nH+]cnc2c1	Cc1ccc2cncnc2c1	mol4643	Cc1ccc2cncnc2c1
3.17	AttenGpKa training set	1	0	Cc1ccc2cnc[nH+]c2c1,Cc1ccc2c[nH+]cnc2c1	Cc1ccc2cncnc2c1	mol4643	Cc1ccc2cncnc2c1
2.12	IUPAC digitized pKa	1	0	Cc1cccc2c[nH+]cnc12,Cc1cccc2cnc[nH+]c12	Cc1cccc2cncnc12	mol4644	Cc1cccc2cncnc12
3.1800000667572	QSARToolbox	1	0	Cc1cccc2c[nH+]cnc12,Cc1cccc2cnc[nH+]c12	Cc1cccc2cncnc12	mol4644	Cc1cccc2cncnc12
3.2	AttenGpKa training set	1	0	Cc1cccc2c[nH+]cnc12,Cc1cccc2cnc[nH+]c12	Cc1cccc2cncnc12	mol4644	Cc1cccc2cncnc12
4.97	IUPAC digitized pKa	1	0	CNc1ncc2ccccc2[nH+]1,CNc1nc2ccccc2c[nH+]1,C[NH2+]c1ncc2ccccc2n1	CNc1ncc2ccccc2n1	mol7919	CNc1ncc2ccccc2n1
5.43	IUPAC digitized pKa	1	0	CNc1nc(C)c2ccccc2[nH+]1,CNc1nc2ccccc2c(C)[nH+]1,C[NH2+]c1nc(C)c2ccccc2n1	CNc1nc(C)c2ccccc2n1	mol7920	CNc1nc(C)c2ccccc2n1
1.85	IUPAC digitized pKa	1	0	CSc1nc(C)c2ccccc2[nH+]1,CSc1nc2ccccc2c(C)[nH+]1	CSc1nc(C)c2ccccc2n1	mol7921	CSc1nc(C)c2ccccc2n1
-1.75	IUPAC digitized pKa	1	0	Cc1[nH+]c(C(F)(F)F)nc2ccccc12,Cc1nc(C(F)(F)F)[nH+]c2ccccc12	Cc1nc(C(F)(F)F)nc2ccccc12	mol7922	Cc1nc(C(F)(F)F)nc2ccccc12
2.75	IUPAC digitized pKa	1	0	c1nc2c(c[nH+]1)CCCC2,c1ncc2c([nH+]1)CCCC2	c1ncc2c(n1)CCCC2	mol7923	c1ncc2c(n1)CCCC2
-2.23	IUPAC digitized pKa	1	0	FC(F)(F)c1nc2ccccc2c[nH+]1,FC(F)(F)c1ncc2ccccc2[nH+]1	FC(F)(F)c1ncc2ccccc2n1	mol7924	FC(F)(F)c1ncc2ccccc2n1
-2.23000001907349	QSARToolbox	1	0	FC(F)(F)c1nc2ccccc2c[nH+]1,FC(F)(F)c1ncc2ccccc2[nH+]1	FC(F)(F)c1ncc2ccccc2n1	mol7924	FC(F)(F)c1ncc2ccccc2n1
1.23	IUPAC digitized pKa	1	0	COc1ccc2nc([NH3+])[n+]([O-])cc2c1,COc1ccc2[nH+]c(N)[n+]([O-])cc2c1,COc1ccc2nc(N)[n+](O)cc2c1	COc1ccc2nc(N)[n+]([O-])cc2c1	mol7930	COc1ccc2nc(N)[n+]([O-])cc2c1
-0.88	IUPAC digitized pKa	2	1	CC(=[OH+])Cc1nc2ccccc2n(C)c1=[OH+],CC(=O)Cc1[nH+]c2ccccc2n(C)c1=[OH+],CC(=[OH+])Cc1[nH+]c2ccccc2n(C)c1=O	CC(=O)Cc1[nH+]c2ccccc2n(C)c1=O	mol7931	CC(=O)Cc1nc2ccccc2n(C)c1=O
-1.36	IUPAC digitized pKa	1	0	C[S@@+]([O-])c1c[nH+]c2ccccc2n1,C[S@@+]([O-])c1cnc2ccccc2[nH+]1	C[S@@+]([O-])c1cnc2ccccc2n1	mol7948	C[S+]([O-])c1cnc2ccccc2n1
-1.36000001430511	QSARToolbox	1	0	C[S@@+]([O-])c1c[nH+]c2ccccc2n1,C[S@@+]([O-])c1cnc2ccccc2[nH+]1	C[S@@+]([O-])c1cnc2ccccc2n1	mol7948	C[S+]([O-])c1cnc2ccccc2n1
-1.66	IUPAC digitized pKa	1	0	CS(=O)(=O)c1c[nH+]c2ccccc2n1,CS(=O)(=O)c1cnc2ccccc2[nH+]1	CS(=O)(=O)c1cnc2ccccc2n1	mol7949	CS(=O)(=O)c1cnc2ccccc2n1
-1.6599999666214	QSARToolbox	1	0	CS(=O)(=O)c1c[nH+]c2ccccc2n1,CS(=O)(=O)c1cnc2ccccc2[nH+]1	CS(=O)(=O)c1cnc2ccccc2n1	mol7949	CS(=O)(=O)c1cnc2ccccc2n1
5.78	IUPAC digitized pKa	1	0	Nc1[nH+]c2c(o1)CCCC2,[NH3+]c1nc2c(o1)CCCC2	Nc1nc2c(o1)CCCC2	mol7951	Nc1nc2c(o1)CCCC2
5.75	Datawarrior	1	0	Nc1[nH+]c2c(o1)CCCC2,[NH3+]c1nc2c(o1)CCCC2	Nc1nc2c(o1)CCCC2	mol7951	Nc1nc2c(o1)CCCC2
10.27	IUPAC digitized pKa	1	0	C[NH+]=c1oc2c(n1C)CCCC2	CN=c1oc2c(n1C)CCCC2	mol7952	CN=c1oc2c(n1C)CCCC2
10.23	Datawarrior	1	0	C[NH+]=c1oc2c(n1C)CCCC2	CN=c1oc2c(n1C)CCCC2	mol7952	CN=c1oc2c(n1C)CCCC2
5.9	IUPAC digitized pKa	1	0	CN(C)c1[nH+]c2c(o1)CCCC2,C[NH+](C)c1nc2c(o1)CCCC2	CN(C)c1nc2c(o1)CCCC2	mol7953	CN(C)c1nc2c(o1)CCCC2
6.16	Datawarrior	1	0	CN(C)c1[nH+]c2c(o1)CCCC2,C[NH+](C)c1nc2c(o1)CCCC2	CN(C)c1nc2c(o1)CCCC2	mol7953	CN(C)c1nc2c(o1)CCCC2
6.1599998	OCHEM	1	0	CN(C)c1[nH+]c2c(o1)CCCC2,C[NH+](C)c1nc2c(o1)CCCC2	CN(C)c1nc2c(o1)CCCC2	mol7953	CN(C)c1nc2c(o1)CCCC2
6.11	IUPAC digitized pKa	1	0	Nc1[nH+]c2c(s1)CCCC2,[NH3+]c1nc2c(s1)CCCC2	Nc1nc2c(s1)CCCC2	mol7954	Nc1nc2c(s1)CCCC2
10.0	IUPAC digitized pKa	1	0	C[NH+]=c1sc2c(n1C)CCCC2	CN=c1sc2c(n1C)CCCC2	mol7955	CN=c1sc2c(n1C)CCCC2
6.17	IUPAC digitized pKa	1	0	C[NH+](C)c1nc2c(s1)CCCC2,CN(C)c1[nH+]c2c(s1)CCCC2	CN(C)c1nc2c(s1)CCCC2	mol7956	CN(C)c1nc2c(s1)CCCC2
6.16	Datawarrior	1	0	C[NH+](C)c1nc2c(s1)CCCC2,CN(C)c1[nH+]c2c(s1)CCCC2	CN(C)c1nc2c(s1)CCCC2	mol7956	CN(C)c1nc2c(s1)CCCC2
6.1599998	OCHEM	1	0	C[NH+](C)c1nc2c(s1)CCCC2,CN(C)c1[nH+]c2c(s1)CCCC2	CN(C)c1nc2c(s1)CCCC2	mol7956	CN(C)c1nc2c(s1)CCCC2
2.26	IUPAC digitized pKa	1	0	COc1scc2c1CCC[NH2+]2	COc1scc2c1CCCN2	mol7958	COc1scc2c1CCCN2
1.44	IUPAC digitized pKa	1	0	COc1ccc2c(c1)C=[NH+]OC=N2,COc1ccc2c(c1)C=NOC=[NH+]2	COc1ccc2c(c1)C=NOC=N2	mol7963	COc1ccc2c(c1)C=NOC=N2
11.26	IUPAC digitized pKa	1	0	C1CCN2CCNC2=[NH+]C1	C1CCN2CCNC2=NC1	mol7964	C1CCN2CCNC2=NC1
10.6	IUPAC digitized pKa	1	0	C1CN2CC[NH+]=C2N1	C1CN2CCNC2=N1	mol7965	C1CN2CCNC2=N1
6.82	IUPAC digitized pKa	1	0	O=C1CNC2=[NH+]CCN12	O=C1CNC2=NCCN12	mol7966	O=C1CNC2=NCCN12
6.84	IUPAC digitized pKa	1	0	O=c1[nH+]ccc2n1CCN2CCO,O=c1nccc2n1CC[NH+]2CCO	O=c1nccc2n1CCN2CCO	mol7967	O=c1nccc2n1CCN2CCO
6.55	IUPAC digitized pKa	1	0	Nc1[nH+]ccn2cncc12,Nc1nccn2c[nH+]cc12,[NH3+]c1nccn2cncc12	Nc1nccn2cncc12	mol7968	Nc1nccn2cncc12
5.66	IUPAC digitized pKa	1	0	Nc1nccn2c(S)[nH+]cc12,[NH3+]c1nccn2c(S)ncc12,[NH3+]c1[nH+]ccn2c([S-])ncc12,Nc1[nH+]ccn2c(S)ncc12	Nc1nccn2c(S)ncc12,[NH3+]c1nccn2c([S-])ncc12,Nc1[nH+]ccn2c([S-])ncc12	mol7969	Nc1nccn2c(S)ncc12
8.74	IUPAC digitized pKa	0	-1	Nc1nccn2c(S)ncc12,[NH3+]c1nccn2c([S-])ncc12,Nc1[nH+]ccn2c([S-])ncc12	Nc1nccn2c([S-])ncc12	mol7969	Nc1nccn2c(S)ncc12
2.2	IUPAC digitized pKa	1	0	Clc1nccc2[nH]c[nH+]c12,Clc1[nH+]ccc2[nH]cnc12	Clc1nccc2[nH]cnc12	mol7971	Clc1nccc2[nH]cnc12
9.83	IUPAC digitized pKa	0	-1	Clc1nccc2[nH]cnc12	Clc1nccc2[n-]cnc12	mol7971	Clc1nccc2[nH]cnc12
2.7	IUPAC digitized pKa	1	0	Clc1cc2[nH]c[nH+]c2cn1,Clc1cc2[nH]cnc2c[nH+]1	Clc1cc2[nH]cnc2cn1	mol7972	Clc1cc2[nH]cnc2cn1
10.19	IUPAC digitized pKa	0	-1	Clc1cc2[nH]cnc2cn1	Clc1cc2[n-]cnc2cn1	mol7972	Clc1cc2[nH]cnc2cn1
1.77	IUPAC digitized pKa	1	0	Oc1nc2c[nH+]c(Cl)cc2[nH]1,Oc1[nH]c2cc(Cl)ncc2[nH+]1	Oc1nc2cnc(Cl)cc2[nH]1,[O-]c1nc2c[nH+]c(Cl)cc2[nH]1	mol7973	Oc1nc2cnc(Cl)cc2[nH]1
9.48	IUPAC digitized pKa	0	-1	Oc1nc2cnc(Cl)cc2[nH]1,[O-]c1nc2c[nH+]c(Cl)cc2[nH]1	[O-]c1nc2cnc(Cl)cc2[nH]1,Oc1nc2cnc(Cl)cc2[n-]1	mol7973	Oc1nc2cnc(Cl)cc2[nH]1
14.36	IUPAC digitized pKa	-1	-2	[O-]c1nc2cnc(Cl)cc2[nH]1,Oc1nc2cnc(Cl)cc2[n-]1	[O-]c1nc2cnc(Cl)cc2[n-]1	mol7973	Oc1nc2cnc(Cl)cc2[nH]1
0.81	IUPAC digitized pKa	1	0	Sc1nc2c[nH+]c(Cl)cc2[nH]1,Sc1[nH]c2cc(Cl)ncc2[nH+]1	Sc1nc2cnc(Cl)cc2[nH]1,[S-]c1nc2c[nH+]c(Cl)cc2[nH]1	mol7974	Sc1nc2cnc(Cl)cc2[nH]1
7.76	IUPAC digitized pKa	0	-1	Sc1nc2cnc(Cl)cc2[nH]1,[S-]c1nc2c[nH+]c(Cl)cc2[nH]1	Sc1nc2cnc(Cl)cc2[n-]1,[S-]c1nc2cnc(Cl)cc2[nH]1	mol7974	Sc1nc2cnc(Cl)cc2[nH]1
13.4	IUPAC digitized pKa	-1	-2	Sc1nc2cnc(Cl)cc2[n-]1,[S-]c1nc2cnc(Cl)cc2[nH]1	[S-]c1nc2cnc(Cl)cc2[n-]1	mol7974	Sc1nc2cnc(Cl)cc2[nH]1
2.46	IUPAC digitized pKa	1	0	Cn1cnc2c[nH+]c(Cl)cc21,Cn1c[nH+]c2cnc(Cl)cc21	Cn1cnc2cnc(Cl)cc21	mol7975	Cn1cnc2cnc(Cl)cc21
-1.5	IUPAC digitized pKa	2	1	Cn1c[nH+]c2c[nH+]c(Cl)cc21	Cn1cnc2c[nH+]c(Cl)cc21,Cn1c[nH+]c2cnc(Cl)cc21	mol7975	Cn1cnc2cnc(Cl)cc21
2.32	IUPAC digitized pKa	1	0	CSc1[nH]c2cc(Cl)ncc2[nH+]1,CSc1nc2c[nH+]c(Cl)cc2[nH]1	CSc1nc2cnc(Cl)cc2[nH]1	mol7976	CSc1nc2cnc(Cl)cc2[nH]1
8.75	IUPAC digitized pKa	0	-1	CSc1nc2cnc(Cl)cc2[nH]1	CSc1nc2cnc(Cl)cc2[n-]1	mol7976	CSc1nc2cnc(Cl)cc2[nH]1
1.35	IUPAC digitized pKa	1	0	Clc1nc2c[nH+]c(Cl)cc2[nH]1,Clc1cc2[nH]c(Cl)[nH+]c2cn1	Clc1cc2[nH]c(Cl)nc2cn1	mol7977	Clc1cc2[nH]c(Cl)nc2cn1
6.85	IUPAC digitized pKa	0	-1	Clc1cc2[nH]c(Cl)nc2cn1	Clc1cc2[n-]c(Cl)nc2cn1	mol7977	Clc1cc2[nH]c(Cl)nc2cn1
6.12	IUPAC digitized pKa	1	0	Oc1nc2c[nH+]ccc2[nH]1,Oc1[nH]c2ccncc2[nH+]1	[O-]c1nc2c[nH+]ccc2[nH]1,Oc1nc2cnccc2[nH]1	mol7978	Oc1nc2cnccc2[nH]1
10.12	IUPAC digitized pKa	0	-1	[O-]c1nc2c[nH+]ccc2[nH]1,Oc1nc2cnccc2[nH]1	Oc1nc2cnccc2[n-]1,[O-]c1nc2cnccc2[nH]1	mol7978	Oc1nc2cnccc2[nH]1
4.93	IUPAC digitized pKa	1	0	Sc1[nH]c2ccncc2[nH+]1,Sc1nc2c[nH+]ccc2[nH]1	[S-]c1nc2c[nH+]ccc2[nH]1,Sc1nc2cnccc2[nH]1	mol7979	Sc1nc2cnccc2[nH]1
8.63	IUPAC digitized pKa	0	-1	[S-]c1nc2c[nH+]ccc2[nH]1,Sc1nc2cnccc2[nH]1	Sc1nc2cnccc2[n-]1,[S-]c1nc2cnccc2[nH]1	mol7979	Sc1nc2cnccc2[nH]1
5.03	IUPAC digitized pKa	1	0	Cn1c(S)[nH+]c2cnccc21,Cn1c(S)nc2c[nH+]ccc21	Cn1c(S)nc2cnccc21,Cn1c([S-])nc2c[nH+]ccc21	mol7980	Cn1c(S)nc2cnccc21
8.81	IUPAC digitized pKa	0	-1	Cn1c(S)nc2cnccc21,Cn1c([S-])nc2c[nH+]ccc21	Cn1c([S-])nc2cnccc21	mol7980	Cn1c(S)nc2cnccc21
6.17	IUPAC digitized pKa	1	0	Cn1cnc2c[nH+]ccc21,Cn1c[nH+]c2cnccc21	Cn1cnc2cnccc21	mol7981	Cn1cnc2cnccc21
6.48	IUPAC digitized pKa	1	0	CSc1nc2c[nH+]ccc2n1C,CSc1[nH+]c2cnccc2n1C	CSc1nc2cnccc2n1C	mol7982	CSc1nc2cnccc2n1C
5.98	IUPAC digitized pKa	1	0	CSc1[nH]c2ccncc2[nH+]1,CSc1nc2c[nH+]ccc2[nH]1	CSc1nc2cnccc2[nH]1	mol7983	CSc1nc2cnccc2[nH]1
9.95	IUPAC digitized pKa	0	-1	CSc1nc2cnccc2[nH]1	CSc1nc2cnccc2[n-]1	mol7983	CSc1nc2cnccc2[nH]1
2.74	IUPAC digitized pKa	1	0	Cn1c[nH+]c2cc(Cl)ncc21,Cn1cnc2cc(Cl)[nH+]cc21	Cn1cnc2cc(Cl)ncc21	mol7986	Cn1cnc2cc(Cl)ncc21
-1.74	IUPAC digitized pKa	2	1	Cn1c[nH+]c2cc(Cl)[nH+]cc21	Cn1c[nH+]c2cc(Cl)ncc21,Cn1cnc2cc(Cl)[nH+]cc21	mol7986	Cn1cnc2cc(Cl)ncc21
5.05	IUPAC digitized pKa	1	0	Cn1c(S)nc2cc[nH+]cc21,Cn1c(S)[nH+]c2ccncc21	Cn1c([S-])nc2cc[nH+]cc21,Cn1c(S)nc2ccncc21	mol7987	Cn1c(S)nc2ccncc21
8.92	IUPAC digitized pKa	0	-1	Cn1c([S-])nc2cc[nH+]cc21,Cn1c(S)nc2ccncc21	Cn1c([S-])nc2ccncc21	mol7987	Cn1c(S)nc2ccncc21
5.77	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccncc21,Cn1cnc2cc[nH+]cc21	Cn1cnc2ccncc21	mol7988	Cn1cnc2ccncc21
6.28	IUPAC digitized pKa	1	0	CSc1[nH+]c2ccncc2n1C,CSc1nc2cc[nH+]cc2n1C	CSc1nc2ccncc2n1C	mol7989	CSc1nc2ccncc2n1C
8.15	IUPAC digitized pKa	1	0	O=C1CNC2=[NH+]CCCN12	O=C1CNC2=NCCCN12	mol7991	O=C1CNC2=NCCCN12
8.25	IUPAC digitized pKa	1	0	O=C1CC[NH+]=C2NCCN12	O=C1CCN=C2NCCN12	mol7992	O=C1CCN=C2NCCN12
11.22	IUPAC digitized pKa	1	0	C1C[NH+]=C2NCCN2C1	C1CN=C2NCCN2C1	mol7993	C1CN=C2NCCN2C1
2.25	IUPAC digitized pKa	1	0	CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)[nH+]c(N)n21,CCO[C@@H]1C[NH2+]c2c([N+](=O)[O-])c(=O)nc(N)n21,CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)nc([NH3+])n21	CCO[C@@H]1CNc2c([N+](=O)[O-])c(=O)nc(N)n21	mol7994	CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21
7.01	IUPAC digitized pKa	1	0	CN1CCn2c1cc[nH+]c2=O,C[NH+]1CCn2c1ccnc2=O	CN1CCn2c1ccnc2=O	mol7995	CN1CCn2c1ccnc2=O
8.08	IUPAC digitized pKa	1	0	CN1C=CC2=[NH+]CCN2C1=O	CN1C=CC2=NCCN2C1=O	mol7996	CN1C=CC2=NCCN2C1=O
6.99	IUPAC digitized pKa	1	0	O=c1[nH+]ccc2n1CCN2,O=c1nccc2n1CC[NH2+]2	O=c1nccc2n1CCN2	mol7997	O=c1nccc2n1CCN2
12.6	IUPAC digitized pKa	0	-1	O=c1nccc2n1CCN2	O=c1nccc2n1CC[N-]2	mol7997	O=c1nccc2n1CCN2
12.5	AttenGpKa training set	0	-1	O=c1nccc2n1CCN2	O=c1nccc2n1CC[N-]2	mol7997	O=c1nccc2n1CCN2
4.91	IUPAC digitized pKa	1	0	CCO[C@H]1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=[NH2+])n21,CCO[C@H]1C[NH+](C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21	CCO[C@H]1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21	mol7998	CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21
0.67	IUPAC digitized pKa	1	0	CC(=O)Cc1[nH+]c2cccnc2n(C)c1=O,CC(=O)Cc1nc2ccc[nH+]c2n(C)c1=O	CC(=O)Cc1nc2cccnc2n(C)c1=O	mol7999	CC(=O)Cc1nc2cccnc2n(C)c1=O
1.58	IUPAC digitized pKa	1	0	CC(=O)Cc1[nH+]c2ncccc2n(C)c1=O,CC(=O)Cc1nc2[nH+]cccc2n(C)c1=O	CC(=O)Cc1nc2ncccc2n(C)c1=O	mol8000	CC(=O)Cc1nc2ncccc2n(C)c1=O
6.18	IUPAC digitized pKa	1	0	Nc1cc([NH3+])nc2ncccc12,Nc1cc(N)c2cccnc2[nH+]1,Nc1cc(N)c2ccc[nH+]c2n1,Nc1cc([NH3+])c2cccnc2n1	Nc1cc(N)c2cccnc2n1	mol8001	Nc1cc(N)c2cccnc2n1
11.22	IUPAC digitized pKa	1	0	C1CNC2=[NH+]CCCN2C1	C1CN=C2NCCCN2C1	mol8002	C1CN=C2NCCCN2C1
14.85	AttenGpKa training set	0	-1	C1CN=C2NCCCN2C1	C1CN=C2[N-]CCCN2C1	mol8002	C1CN=C2NCCCN2C1
5.3	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol8005	Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
4.9	IUPAC digitized pKa	1	0	Cc1c(Cc2ccccc2)sc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)sc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)sc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)sc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12	mol8007	Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
4.47	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2scc(-c3ccc(Br)cc3)c12,Nc1nc2scc(-c3ccc(Br)cc3)c2c(N)[nH+]1,Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2[nH+]1,Nc1nc([NH3+])c2c(-c3ccc(Br)cc3)csc2n1	Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1	mol8008	Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1
5.1	IUPAC digitized pKa	1	0	Cc1cn2cccnc2[nH+]1,Cc1cn2ccc[nH+]c2n1	Cc1cn2cccnc2n1	mol8009	Cc1cn2cccnc2n1
6.07	IUPAC digitized pKa	1	0	Cc1cn2c(C)cc(C)[nH+]c2n1,Cc1cc(C)n2cc(C)[nH+]c2n1	Cc1cc(C)n2cc(C)nc2n1	mol8010	Cc1cc(C)n2cc(C)nc2n1
4.24	IUPAC digitized pKa	1	0	c1cc2[nH+]cncc2[nH]1,c1cc2nc[nH+]cc2[nH]1	c1ncc2[nH]ccc2n1	mol8011	c1ncc2[nH]ccc2n1
13.16	IUPAC digitized pKa	0	-1	c1ncc2[nH]ccc2n1	c1ncc2[n-]ccc2n1	mol8011	c1ncc2[nH]ccc2n1
1.36	IUPAC digitized pKa	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
4.1100001335144	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
1.36000001430511	QSARToolbox	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
4.11	AttenGpKa training set	1	0	c1cnc2cnc[nH+]c2c1,c1c[nH+]c2cncnc2c1,c1cnc2c[nH+]cnc2c1	c1cnc2cncnc2c1	mol8012	c1cnc2cncnc2c1
6.46	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2cccnc21,O[C@@H]1NC=Nc2ccc[nH+]c21	O[C@@H]1NC=Nc2cccnc21	mol8013	OC1NC=Nc2cccnc21
1.81	IUPAC digitized pKa	2	1	c1cc2c[nH+]cnc2c[nH+]1,c1cc2c[nH+]c[nH+]c2cn1,c1cc2cnc[nH+]c2c[nH+]1	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	mol8014	c1cc2cncnc2cn1
4.69999980926514	QSARToolbox	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
1.80999994277954	QSARToolbox	2	1	c1cc2c[nH+]cnc2c[nH+]1,c1cc2c[nH+]c[nH+]c2cn1,c1cc2cnc[nH+]c2c[nH+]1	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	mol8014	c1cc2cncnc2cn1
4.7	AttenGpKa training set	1	0	c1cc2cnc[nH+]c2cn1,c1cc2c[nH+]cnc2cn1,c1ncc2cc[nH+]cc2n1	c1cc2cncnc2cn1	mol8014	c1cc2cncnc2cn1
6.35	IUPAC digitized pKa	1	0	O[C@@H]1NC=[NH+]c2cnccc21,O[C@@H]1NC=Nc2c[nH+]ccc21	O[C@@H]1NC=Nc2cnccc21	mol8015	OC1NC=Nc2cnccc21
6.62	IUPAC digitized pKa	1	0	Nc1nc(N)c2cccnc2[nH+]1,Nc1nc(N)c2ccc[nH+]c2n1,Nc1nc([NH3+])c2cccnc2n1,Nc1nc([NH3+])nc2ncccc12,Nc1nc2ncccc2c(N)[nH+]1	Nc1nc(N)c2cccnc2n1	mol8017	Nc1nc(N)c2cccnc2n1
6.61999988555908	QSARToolbox	1	0	Nc1nc(N)c2cccnc2[nH+]1,Nc1nc(N)c2ccc[nH+]c2n1,Nc1nc([NH3+])c2cccnc2n1,Nc1nc([NH3+])nc2ncccc12,Nc1nc2ncccc2c(N)[nH+]1	Nc1nc(N)c2cccnc2n1	mol8017	Nc1nc(N)c2cccnc2n1
6.98	IUPAC digitized pKa	1	0	Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12,Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12	mol8018	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12
6.98000001907349	QSARToolbox	1	0	Cc1c(Cc2ccccc2)cnc2nc(N)nc([NH3+])c12,Cc1c(Cc2ccccc2)cnc2nc(N)[nH+]c(N)c12,Cc1c(Cc2ccccc2)cnc2[nH+]c(N)nc(N)c12,Cc1c(Cc2ccccc2)c[nH+]c2nc(N)nc(N)c12,Cc1c(Cc2ccccc2)cnc2nc([NH3+])nc(N)c12	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12	mol8018	Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12
6.56	IUPAC digitized pKa	1	0	O[C@H]1NC=[NH+]c2ncccc21,O[C@H]1NC=Nc2[nH+]cccc21	O[C@H]1NC=Nc2ncccc21	mol8019	OC1NC=Nc2ncccc21
-1.2	IUPAC digitized pKa	1	0	Oc1ccc2nccnc2[nH+]1,[O-]c1ccc2[nH+]cc[nH+]c2n1,Oc1ccc2ncc[nH+]c2n1,Oc1ccc2[nH+]ccnc2n1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
9.52	IUPAC digitized pKa	0	-1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	[O-]c1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
-1.20000004768372	QSARToolbox	1	0	Oc1ccc2nccnc2[nH+]1,[O-]c1ccc2[nH+]cc[nH+]c2n1,Oc1ccc2ncc[nH+]c2n1,Oc1ccc2[nH+]ccnc2n1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
9.52000045776367	QSARToolbox	0	-1	[O-]c1ccc2[nH+]ccnc2n1,[O-]c1ccc2ncc[nH+]c2n1,Oc1ccc2nccnc2n1	[O-]c1ccc2nccnc2n1	mol8020	Oc1ccc2nccnc2n1
3.13	IUPAC digitized pKa	1	0	Nc1cc2nccnc2c[nH+]1,[NH3+]c1cc2nccnc2cn1,Nc1cc2ncc[nH+]c2cn1,Nc1cc2[nH+]ccnc2cn1	Nc1cc2nccnc2cn1	mol8021	Nc1cc2nccnc2cn1
3.13000011444092	QSARToolbox	1	0	Nc1cc2nccnc2c[nH+]1,[NH3+]c1cc2nccnc2cn1,Nc1cc2ncc[nH+]c2cn1,Nc1cc2[nH+]ccnc2cn1	Nc1cc2nccnc2cn1	mol8021	Nc1cc2nccnc2cn1
3.95	IUPAC digitized pKa	1	0	Cc1[nH+]c2cnccc2n(C)c1=O,Cc1nc2c[nH+]ccc2n(C)c1=O	Cc1nc2cnccc2n(C)c1=O	mol8023	Cc1nc2cnccc2n(C)c1=O
4.33	IUPAC digitized pKa	1	0	Cc1[nH+]c2ccncc2n(C)c1=O,Cc1nc2cc[nH+]cc2n(C)c1=O	Cc1nc2ccncc2n(C)c1=O	mol8024	Cc1nc2ccncc2n(C)c1=O
3.28	IUPAC digitized pKa	1	0	Cc1nc2cnccc2[nH+]c1C,Cc1nc2ccncc2[nH+]c1C,Cc1nc2cc[nH+]cc2nc1C	Cc1nc2ccncc2nc1C	mol8025	Cc1nc2ccncc2nc1C
3.27999997138977	QSARToolbox	1	0	Cc1nc2cnccc2[nH+]c1C,Cc1nc2ccncc2[nH+]c1C,Cc1nc2cc[nH+]cc2nc1C	Cc1nc2ccncc2nc1C	mol8025	Cc1nc2ccncc2nc1C
6.78	IUPAC digitized pKa	1	0	Oc1cnc2cc[nH+]cc2n1,[O-]c1c[nH+]c2cc[nH+]cc2n1,Oc1cnc2ccncc2[nH+]1,Oc1c[nH+]c2ccncc2n1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.33	IUPAC digitized pKa	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.49	IUPAC digitized pKa	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
6.78000020980835	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.19999980926514	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.32999992370606	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
7.48999977111816	QSARToolbox	0	-1	[O-]c1cnc2cc[nH+]cc2n1,Oc1cnc2ccncc2n1,[O-]c1c[nH+]c2ccncc2n1	[O-]c1cnc2ccncc2n1	mol8026	Oc1cnc2ccncc2n1
4.1	IUPAC digitized pKa	1	0	Cc1[nH+]c2cnccc2nc1O,Cc1nc2cnccc2[nH+]c1O,Cc1[nH+]c2c[nH+]ccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1O	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	mol8027	Cc1nc2cnccc2nc1O
8.68	IUPAC digitized pKa	0	-1	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	Cc1nc2cnccc2nc1[O-]	mol8027	Cc1nc2cnccc2nc1O
4.09999990463257	QSARToolbox	1	0	Cc1[nH+]c2cnccc2nc1O,Cc1nc2cnccc2[nH+]c1O,Cc1[nH+]c2c[nH+]ccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1O	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	mol8027	Cc1nc2cnccc2nc1O
8.68000030517578	QSARToolbox	0	-1	Cc1[nH+]c2cnccc2nc1[O-],Cc1nc2c[nH+]ccc2nc1[O-],Cc1nc2cnccc2nc1O	Cc1nc2cnccc2nc1[O-]	mol8027	Cc1nc2cnccc2nc1O
2.82	IUPAC digitized pKa	1	0	Cc1cnc2cc[nH+]cc2n1,Cc1c[nH+]c2ccncc2n1,Cc1cnc2ccncc2[nH+]1	Cc1cnc2ccncc2n1	mol8028	Cc1cnc2ccncc2n1
3.315	OCHEM	1	0	Cc1cnc2cc[nH+]cc2n1,Cc1c[nH+]c2ccncc2n1,Cc1cnc2ccncc2[nH+]1	Cc1cnc2ccncc2n1	mol8028	Cc1cnc2ccncc2n1
1.48	IUPAC digitized pKa	2	1	CC(=O)NN1C[NH+](NC(C)=O)C=C2O[C@@H](C)[NH+]=C21	CC(=O)NN1C=C2O[C@@H](C)[NH+]=C2N(NC(C)=O)C1,CC(=O)NN1C[NH+](NC(C)=O)C=C2O[C@@H](C)N=C21	mol8029	CC(=O)NN1C=C2OC(C)N=C2N(NC(C)=O)C1
1.12	IUPAC digitized pKa	1	0	CC(=O)Nc1ncc2ncc(O)[nH+]c2n1,CC(=O)Nc1ncc2ncc(O)nc2[nH+]1,CC(=O)Nc1[nH+]cc2ncc([O-])nc2[nH+]1,CC(=O)Nc1nc2nc(O)cnc2c[nH+]1,CC(=O)Nc1nc2nc([O-])c[nH+]c2c[nH+]1,CC(=O)Nc1ncc2[nH+]cc([O-])nc2[nH+]1,CC(=O)Nc1ncc2[nH+]cc(O)nc2n1	CC(=O)Nc1ncc2ncc(O)nc2n1,CC(=O)Nc1ncc2[nH+]cc([O-])nc2n1,CC(=O)Nc1nc2nc([O-])cnc2c[nH+]1,CC(=O)Nc1ncc2ncc([O-])nc2[nH+]1	mol8030	CC(=O)Nc1ncc2ncc(O)nc2n1
6.79	IUPAC digitized pKa	0	-1	CC(=O)Nc1ncc2ncc(O)nc2n1,CC(=O)Nc1ncc2[nH+]cc([O-])nc2n1,CC(=O)Nc1nc2nc([O-])cnc2c[nH+]1,CC(=O)Nc1ncc2ncc([O-])nc2[nH+]1	CC(=O)Nc1ncc2ncc([O-])nc2n1	mol8030	CC(=O)Nc1ncc2ncc(O)nc2n1
1.04	IUPAC digitized pKa	1	0	CC(=O)Cc1nc2[nH+]c(N)nc(O)c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc([NH3+])nc(O)c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc(N)[nH+]c(O)c2n(Cc2ccccc2)c1=O,CC(=O)Cc1[nH+]c2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,CC(=O)Cc1[nH+]c2[nH+]c(N)nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1[nH+]c2nc([NH3+])nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2[nH+]c([NH3+])nc([O-])c2n(Cc2ccccc2)c1=O	CC(=O)Cc1[nH+]c2nc(N)nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc([NH3+])nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2[nH+]c(N)nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O	mol8031	CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O
8.59	IUPAC digitized pKa	0	-1	CC(=O)Cc1[nH+]c2nc(N)nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc([NH3+])nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2[nH+]c(N)nc([O-])c2n(Cc2ccccc2)c1=O,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O	CC(=O)Cc1nc2nc(N)nc([O-])c2n(Cc2ccccc2)c1=O	mol8031	CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O
-1.35	IUPAC digitized pKa	3	2	CC(=O)CC1=[NH+]c2c(O)nc([NH3+])[nH+]c2N(C)C1,CC(=O)CC1=Nc2c(O)nc([NH3+])[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c(O)[nH+]c(N)[nH+]c2N(C)C1,CC(=O)CC1=Nc2c(nc([NH3+])[nH+]c2O)[NH+](C)C1,CC(=O)CC1=[NH+]c2c(O)nc([NH3+])nc2[NH+](C)C1,CC(=O)CC1=[NH+]c2c(nc(N)[nH+]c2O)[NH+](C)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=Nc2c(O)[nH+]c(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=[NH+]c2c(nc([NH3+])[nH+]c2O)N(C)C1,CC(=O)CC1=Nc2c(O)[nH+]c([NH3+])[nH+]c2N(C)C1	CC(=O)CC1=[NH+]c2c(nc(N)[nH+]c2O)N(C)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)[nH+]c2N(C)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)nc2[NH+](C)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])[nH+]c2[NH+](C)C1,CC(=O)CC1=Nc2c(O)nc(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=Nc2c(nc(N)[nH+]c2O)[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)[nH+]c2[NH+](C)C1,CC(=O)CC1=Nc2c(O)nc([NH3+])nc2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])nc2[NH+](C)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2N(C)C1,CC(=O)CC1=Nc2c(O)[nH+]c(N)[nH+]c2N(C)C1,CC(=O)CC1=Nc2c(nc([NH3+])[nH+]c2O)N(C)C1,CC(=O)CC1=[NH+]c2c(O)nc([NH3+])nc2N(C)C1,CC(=O)CC1=Nc2c(O)nc([NH3+])[nH+]c2N(C)C1	mol8032	CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1
8.36	IUPAC digitized pKa	0	-1	CC(=O)CC1=[NH+]c2c([O-])nc(N)nc2N(C)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])nc2N(C)C1,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,CC(=O)CC1=Nc2c([O-])nc(N)nc2[NH+](C)C1,CC(=O)CC1=Nc2c([O-])nc(N)[nH+]c2N(C)C1	CC(=O)CC1=Nc2c([O-])nc(N)nc2N(C)C1	mol8032	CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1
-0.97	IUPAC digitized pKa	1	0	CC(=O)CC1=Nc2c([O-])nc([NH3+])[nH+]c2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc(N)[nH+]c2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc(N)nc2[NH+](c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc([NH3+])nc2N(c2ccccc2)C1,CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])nc2N(c2ccccc2)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)nc2[NH+](c2ccccc2)C1,CC(=O)CC1=Nc2c(nc(N)[nH+]c2O)N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc(N)[nH+]c2[NH+](c2ccccc2)C1,CC(=O)CC1=[NH+]c2c(O)nc(N)nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])nc2[NH+](c2ccccc2)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)[nH+]c2N(c2ccccc2)C1	CC(=O)CC1=Nc2c([O-])nc(N)[nH+]c2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc(N)nc2[NH+](c2ccccc2)C1	mol8033	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1
8.47	IUPAC digitized pKa	0	-1	CC(=O)CC1=Nc2c([O-])nc(N)[nH+]c2N(c2ccccc2)C1,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,CC(=O)CC1=[NH+]c2c([O-])nc(N)nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc([NH3+])nc2N(c2ccccc2)C1,CC(=O)CC1=Nc2c([O-])nc(N)nc2[NH+](c2ccccc2)C1	CC(=O)CC1=Nc2c([O-])nc(N)nc2N(c2ccccc2)C1	mol8033	CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1
5.84	IUPAC digitized pKa	1	0	CC(=O)N1CCNc2nc([NH+](C)C)nc(N(C)C)c21,CC(=O)N1CCNc2[nH+]c(N(C)C)nc(N(C)C)c21,CC(=O)N1CCNc2nc(N(C)C)nc([NH+](C)C)c21,CC(=O)N1CC[NH2+]c2nc(N(C)C)nc(N(C)C)c21,CC(=O)N1CCNc2nc(N(C)C)[nH+]c(N(C)C)c21	CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21	mol8034	CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21
5.84	IUPAC digitized pKa	1	0	CC(=O)N1CCNc2nc(N)nc([NH3+])c21,CC(=O)N1CCNc2nc([NH3+])nc(N)c21,CC(=O)N1CCNc2[nH+]c(N)nc(N)c21,CC(=O)N1CC[NH2+]c2nc(N)nc(N)c21,CC(=O)N1CCNc2nc(N)[nH+]c(N)c21	CC(=O)N1CCNc2nc(N)nc(N)c21	mol8035	CC(=O)N1CCNc2nc(N)nc(N)c21
3.77	IUPAC digitized pKa	1	0	C=CCNc1nc(C)c2[nH+]c(C)c(C)nc2n1,C=CC[NH2+]c1nc(C)c2nc(C)c(C)nc2n1,C=CCNc1nc(C)c2nc(C)c(C)nc2[nH+]1,C=CCNc1nc2nc(C)c(C)nc2c(C)[nH+]1,C=CCNc1nc(C)c2nc(C)c(C)[nH+]c2n1	C=CCNc1nc(C)c2nc(C)c(C)nc2n1	mol8036	C=CCNc1nc(C)c2nc(C)c(C)nc2n1
-0.76	IUPAC digitized pKa	2	1	CC(C)Oc1[nH+]c(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1[nH+]c(C(=O)[O-])c(=O)n2C	CC(C)Oc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C	mol8038	CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C
3.53	IUPAC digitized pKa	1	0	CC(C)Oc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C	CC(C)Oc1[nH+]c(N)nc2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C	mol8038	CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C
-0.4	IUPAC digitized pKa	1	0	COc1nc([NH3+])[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,COc1[nH+]c(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,COc1nc(N)nc2c1[nH+]c(C(=O)O)c(=O)n2C,COc1nc(N)[nH+]c2c1[nH+]c(C(=O)[O-])c(=O)n2C,COc1[nH+]c(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,COc1[nH+]c(N)nc2c1nc(C(=O)O)c(=O)n2C,COc1nc([NH3+])nc2c1nc(C(=O)O)c(=O)n2C,COc1[nH+]c([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C,COc1nc([NH3+])nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,COc1nc(N)[nH+]c2c1nc(C(=O)O)c(=O)n2C	COc1[nH+]c(N)nc2c1nc(C(=O)[O-])c(=O)n2C,COc1nc(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,COc1nc(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,COc1nc([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C	mol8039	COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C
3.36	IUPAC digitized pKa	0	-1	COc1[nH+]c(N)nc2c1nc(C(=O)[O-])c(=O)n2C,COc1nc(N)[nH+]c2c1nc(C(=O)[O-])c(=O)n2C,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,COc1nc(N)nc2c1[nH+]c(C(=O)[O-])c(=O)n2C,COc1nc([NH3+])nc2c1nc(C(=O)[O-])c(=O)n2C	COc1nc(N)nc2c1nc(C(=O)[O-])c(=O)n2C	mol8039	COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C
2.7	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2nc(Cl)cnc12,Nc1ncnc2nc(Cl)c[nH+]c12,Nc1[nH+]cnc2nc(Cl)cnc12,Nc1nc[nH+]c2nc(Cl)cnc12,Nc1ncnc2[nH+]c(Cl)cnc12	Nc1ncnc2nc(Cl)cnc12	mol8041	Nc1ncnc2nc(Cl)cnc12
2.75	AttenGpKa training set	1	0	[NH3+]c1ncnc2nc(Cl)cnc12,Nc1ncnc2nc(Cl)c[nH+]c12,Nc1[nH+]cnc2nc(Cl)cnc12,Nc1nc[nH+]c2nc(Cl)cnc12,Nc1ncnc2[nH+]c(Cl)cnc12	Nc1ncnc2nc(Cl)cnc12	mol8041	Nc1ncnc2nc(Cl)cnc12
0.81	IUPAC digitized pKa	1	0	[NH3+]c1cnc2c(Cl)ncnc2n1,Nc1cnc2c(Cl)[nH+]cnc2n1,Nc1cnc2c(Cl)nc[nH+]c2n1,Nc1c[nH+]c2c(Cl)ncnc2n1,Nc1cnc2c(Cl)ncnc2[nH+]1	Nc1cnc2c(Cl)ncnc2n1	mol8042	Nc1cnc2c(Cl)ncnc2n1
1.6	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])c2ncc(Cl)nc2[nH+]1,[NH3+]c1nc(O)c2ncc(Cl)nc2n1,Nc1nc(O)c2ncc(Cl)nc2[nH+]1,Nc1nc([O-])c2[nH+]cc(Cl)nc2[nH+]1,Nc1nc([O-])c2[nH+]cc(Cl)[nH+]c2n1,Nc1nc([O-])c2ncc(Cl)[nH+]c2[nH+]1,Nc1nc(O)c2ncc(Cl)[nH+]c2n1,[NH3+]c1nc([O-])c2ncc(Cl)[nH+]c2n1,[NH3+]c1nc([O-])c2[nH+]cc(Cl)nc2n1,Nc1nc2nc(Cl)cnc2c(O)[nH+]1,Nc1nc(O)c2[nH+]cc(Cl)nc2n1	Nc1nc(O)c2ncc(Cl)nc2n1,[NH3+]c1nc([O-])c2ncc(Cl)nc2n1,Nc1nc([O-])c2[nH+]cc(Cl)nc2n1,Nc1nc([O-])c2ncc(Cl)[nH+]c2n1,Nc1nc([O-])c2ncc(Cl)nc2[nH+]1	mol8043	Nc1nc(O)c2ncc(Cl)nc2n1
7.65	IUPAC digitized pKa	0	-1	Nc1nc(O)c2ncc(Cl)nc2n1,[NH3+]c1nc([O-])c2ncc(Cl)nc2n1,Nc1nc([O-])c2[nH+]cc(Cl)nc2n1,Nc1nc([O-])c2ncc(Cl)[nH+]c2n1,Nc1nc([O-])c2ncc(Cl)nc2[nH+]1	Nc1nc([O-])c2ncc(Cl)nc2n1	mol8043	Nc1nc(O)c2ncc(Cl)nc2n1
-0.17	IUPAC digitized pKa	1	0	CC(C)Oc1nc([NH3+])nc2nc(O)c(C#N)nc12,CC(C)Oc1nc(N)nc2[nH+]c(O)c(C#N)nc12,CC(C)Oc1nc(N)[nH+]c2nc(O)c(C#N)nc12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])c(C#N)nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c(C#N)[nH+]c12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c(C#N)nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c(C#N)[nH+]c12,CC(C)Oc1[nH+]c(N)nc2nc(O)c(C#N)nc12,CC(C)Oc1nc(N)nc2nc(O)c(C#N)[nH+]c12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(C#N)[nH+]c12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])c(C#N)nc12	CC(C)Oc1nc([NH3+])nc2nc([O-])c(C#N)nc12,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(C#N)nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c(C#N)nc12,CC(C)Oc1nc(N)nc2nc([O-])c(C#N)[nH+]c12	mol8044	CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12
5.95	IUPAC digitized pKa	0	-1	CC(C)Oc1nc([NH3+])nc2nc([O-])c(C#N)nc12,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(C#N)nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c(C#N)nc12,CC(C)Oc1nc(N)nc2nc([O-])c(C#N)[nH+]c12	CC(C)Oc1nc(N)nc2nc([O-])c(C#N)nc12	mol8044	CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12
7.68	IUPAC digitized pKa	1	0	NC1=[NH+]c2nccnc2CN1,NC1=Nc2ncc[nH+]c2CN1,NC1=Nc2[nH+]ccnc2CN1	NC1=Nc2nccnc2CN1	mol8045	NC1=Nc2nccnc2CN1
7.73	AttenGpKa training set	1	0	NC1=[NH+]c2nccnc2CN1,NC1=Nc2ncc[nH+]c2CN1,NC1=Nc2[nH+]ccnc2CN1	NC1=Nc2nccnc2CN1	mol8045	NC1=Nc2nccnc2CN1
8.49	IUPAC digitized pKa	0	-1	NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1,NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])nc[nH+]c2O)N1	NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2[O-])N1	mol8046	NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1
8.54	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1,NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])nc[nH+]c2O)N1	NC1=Nc2[nH+]ccnc2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2[O-])N1,NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2[O-])N1	mol8046	NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1
8.31	IUPAC digitized pKa	0	-1	NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)[nH+]c2O)N1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1	mol8047	NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1
8.36	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)[nH+]c2O)N1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([S-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([S-])nc2[O-])N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([S-])nc2O)N1	mol8047	NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1
8.83	IUPAC digitized pKa	1	0	CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1	CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1	mol8048	CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1
8.88	AttenGpKa training set	1	0	CC1(C)CC(=O)C([C@@H]2NC(N)=[NH+]c3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3ncc[nH+]c32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3[nH+]ccnc32)C(=O)C1	CC1(C)CC(=O)C([C@@H]2NC(N)=Nc3nccnc32)C(=O)C1	mol8048	CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1
4.89	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc(=O)[nH+]c-2n(-c2ccccc2)c1C,Cc1nc2c([NH3+])nc(=O)nc-2n(-c2ccccc2)c1C,Cc1nc2c(N)[nH+]c(=O)nc-2n(-c2ccccc2)c1C,Cc1[nH+]c2c(N)nc(=O)nc-2n(-c2ccccc2)c1C	Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C	mol8050	Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C
6.46	IUPAC digitized pKa	1	0	NC1=[NH+]c2nccnc2[C@H](O)N1,NC1=Nc2ncc[nH+]c2[C@H](O)N1,NC1=Nc2[nH+]ccnc2[C@H](O)N1	NC1=Nc2nccnc2[C@H](O)N1	mol8051	NC1=Nc2nccnc2C(O)N1
4.16	IUPAC digitized pKa	1	0	CC1=Nc2c(nc(N)[nH+]c2O)N[C@H]1C,CC1=Nc2c(O)nc(N)nc2[NH2+][C@H]1C,CC1=[NH+]c2c([O-])nc(N)[nH+]c2N[C@H]1C,CC1=[NH+]c2c(O)nc(N)nc2N[C@H]1C,CC1=[NH+]c2c([O-])nc([NH3+])nc2N[C@H]1C,CC1=Nc2c([O-])nc([NH3+])nc2[NH2+][C@H]1C,CC1=Nc2c([O-])nc(N)[nH+]c2[NH2+][C@H]1C,CC1=Nc2c(O)nc([NH3+])nc2N[C@H]1C,CC1=[NH+]c2c([O-])nc(N)nc2[NH2+][C@H]1C,CC1=Nc2c([O-])nc([NH3+])[nH+]c2N[C@H]1C,CC1=Nc2c(O)nc(N)[nH+]c2N[C@H]1C	CC1=Nc2c([O-])nc(N)nc2[NH2+][C@H]1C,CC1=Nc2c(O)nc(N)nc2N[C@H]1C,CC1=[NH+]c2c([O-])nc(N)nc2N[C@H]1C,CC1=Nc2c([O-])nc([NH3+])nc2N[C@H]1C,CC1=Nc2c([O-])nc(N)[nH+]c2N[C@H]1C	mol8052	CC1=Nc2c(O)nc(N)nc2NC1C
11.09	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc(N)nc2N[C@H]1C	CC1=Nc2c([O-])nc(N)nc2[N-][C@H]1C,CC1=Nc2c(O)nc([NH-])nc2[N-][C@H]1C,CC1=Nc2c([O-])nc([NH-])nc2N[C@H]1C	mol8052	CC1=Nc2c(O)nc(N)nc2NC1C
-0.2	IUPAC digitized pKa	2	1	Cc1[nH+]c2c(O)nc([NH3+])nc2n(C)c1=O,Cc1nc2c(O)[nH+]c([NH3+])nc2n(C)c1=O,Cc1[nH+]c2c(O)[nH+]c(N)nc2n(C)c1=O,Cc1nc2c(O)[nH+]c(N)[nH+]c2n(C)c1=O,Cc1[nH+]c2c([O-])nc([NH3+])[nH+]c2n(C)c1=O,Cc1nc2c(O)nc([NH3+])[nH+]c2n(C)c1=O,Cc1[nH+]c2c(O)nc(N)[nH+]c2n(C)c1=O	Cc1[nH+]c2c(O)nc(N)nc2n(C)c1=O,Cc1nc2c(O)nc([NH3+])nc2n(C)c1=O,Cc1nc2c([O-])nc([NH3+])[nH+]c2n(C)c1=O,Cc1[nH+]c2c([O-])nc([NH3+])nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc(N)[nH+]c2n(C)c1=O,Cc1nc2c(O)[nH+]c(N)nc2n(C)c1=O,Cc1nc2c(O)nc(N)[nH+]c2n(C)c1=O	mol8053	Cc1nc2c(O)nc(N)nc2n(C)c1=O
8.54	IUPAC digitized pKa	0	-1	Cc1nc2c([O-])nc([NH3+])nc2n(C)c1=O,Cc1nc2c(O)nc(N)nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc(N)nc2n(C)c1=O,Cc1nc2c([O-])nc(N)[nH+]c2n(C)c1=O	Cc1nc2c([O-])nc(N)nc2n(C)c1=O	mol8053	Cc1nc2c(O)nc(N)nc2n(C)c1=O
8.4	IUPAC digitized pKa	0	-1	Cc1nc2c([O-])nc([NH3+])nc2n(C)c1=O,Cc1nc2c(O)nc(N)nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc(N)nc2n(C)c1=O,Cc1nc2c([O-])nc(N)[nH+]c2n(C)c1=O	Cc1nc2c([O-])nc(N)nc2n(C)c1=O	mol8053	Cc1nc2c(O)nc(N)nc2n(C)c1=O
2.89	IUPAC digitized pKa	1	0	CC1(C)Nc2nc([NH3+])nc(O)c2N=C1c1ccccc1,CC1(C)[NH2+]c2nc(N)nc(O)c2N=C1c1ccccc1,CC1(C)Nc2[nH+]c([NH3+])nc([O-])c2N=C1c1ccccc1,CC1(C)[NH2+]c2nc([NH3+])nc([O-])c2N=C1c1ccccc1,CC1(C)[NH2+]c2[nH+]c(N)nc([O-])c2N=C1c1ccccc1,CC1(C)Nc2nc(N)nc(O)c2[NH+]=C1c1ccccc1,CC1(C)Nc2nc([NH3+])nc([O-])c2[NH+]=C1c1ccccc1,CC1(C)Nc2nc(N)[nH+]c(O)c2N=C1c1ccccc1,CC1(C)Nc2[nH+]c(N)nc(O)c2N=C1c1ccccc1,CC1(C)Nc2[nH+]c(N)nc([O-])c2[NH+]=C1c1ccccc1,CC1(C)[NH2+]c2nc(N)nc([O-])c2[NH+]=C1c1ccccc1	CC1(C)Nc2nc([NH3+])nc([O-])c2N=C1c1ccccc1,CC1(C)[NH2+]c2nc(N)nc([O-])c2N=C1c1ccccc1,CC1(C)Nc2[nH+]c(N)nc([O-])c2N=C1c1ccccc1,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,CC1(C)Nc2nc(N)nc([O-])c2[NH+]=C1c1ccccc1	mol8054	CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1
11.1	IUPAC digitized pKa	0	-1	CC1(C)Nc2nc([NH3+])nc([O-])c2N=C1c1ccccc1,CC1(C)[NH2+]c2nc(N)nc([O-])c2N=C1c1ccccc1,CC1(C)Nc2[nH+]c(N)nc([O-])c2N=C1c1ccccc1,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,CC1(C)Nc2nc(N)nc([O-])c2[NH+]=C1c1ccccc1	CC1(C)Nc2nc(N)nc([O-])c2N=C1c1ccccc1	mol8054	CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1
0.74	IUPAC digitized pKa	2	1	Cc1nc2c(OC(C)C)[nH+]c([NH3+])nc2n(CCO)c1=O,Cc1nc2c(OC(C)C)[nH+]c(N)[nH+]c2n(CCO)c1=O,Cc1[nH+]c2c(OC(C)C)nc(N)[nH+]c2n(CCO)c1=O,Cc1[nH+]c2c(OC(C)C)nc([NH3+])nc2n(CCO)c1=O,Cc1[nH+]c2c(OC(C)C)[nH+]c(N)nc2n(CCO)c1=O,Cc1nc2c(OC(C)C)nc([NH3+])[nH+]c2n(CCO)c1=O	Cc1nc2c(OC(C)C)nc(N)[nH+]c2n(CCO)c1=O,Cc1[nH+]c2c(OC(C)C)nc(N)nc2n(CCO)c1=O,Cc1nc2c(OC(C)C)nc([NH3+])nc2n(CCO)c1=O,Cc1nc2c(OC(C)C)[nH+]c(N)nc2n(CCO)c1=O	mol8055	Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O
0.53	IUPAC digitized pKa	1	0	CC(C)Oc1nc([NH3+])nc2c1nc(O)c(=O)n2C,CC(C)Oc1nc(N)nc2c1[nH+]c(O)c(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1nc([O-])c(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1nc(O)c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc(O)c(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1nc([O-])c(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1nc([O-])c(=O)n2C	CC(C)Oc1[nH+]c(N)nc2c1nc([O-])c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc([O-])c(=O)n2C,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc([O-])c(=O)n2C	mol8056	CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C
8.53	IUPAC digitized pKa	0	-1	CC(C)Oc1[nH+]c(N)nc2c1nc([O-])c(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1nc([O-])c(=O)n2C,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1nc([O-])c(=O)n2C	CC(C)Oc1nc(N)nc2c1nc([O-])c(=O)n2C	mol8056	CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C
4.17	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(O)nc(N)nc2NC1,CC1=[NH+]c2c([O-])nc([NH3+])nc2NC1,CC1=Nc2c(O)nc([NH3+])nc2NC1,CC1=[NH+]c2c([O-])nc(N)[nH+]c2NC1,CC1=Nc2c([O-])nc([NH3+])nc2[NH2+]C1,CC1=Nc2c([O-])nc(N)[nH+]c2[NH2+]C1,CC1=Nc2c([O-])nc([NH3+])[nH+]c2NC1,CC1=Nc2c(O)nc(N)nc2[NH2+]C1,CC1=[NH+]c2c([O-])nc(N)nc2[NH2+]C1,CC1=Nc2c(O)nc(N)[nH+]c2NC1,CC1=Nc2c(nc(N)[nH+]c2O)NC1	CC1=Nc2c([O-])nc(N)nc2[NH2+]C1,CC1=Nc2c([O-])nc(N)[nH+]c2NC1,CC1=Nc2c([O-])nc([NH3+])nc2NC1,CC1=[NH+]c2c([O-])nc(N)nc2NC1,CC1=Nc2c(O)nc(N)nc2NC1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
10.85	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc(N)nc2NC1	CC1=Nc2c(O)nc([NH-])nc2[N-]C1,CC1=Nc2c([O-])nc([NH-])nc2NC1,CC1=Nc2c([O-])nc(N)nc2[N-]C1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
3.2	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(O)nc(N)nc2NC1,CC1=[NH+]c2c([O-])nc([NH3+])nc2NC1,CC1=Nc2c(O)nc([NH3+])nc2NC1,CC1=[NH+]c2c([O-])nc(N)[nH+]c2NC1,CC1=Nc2c([O-])nc([NH3+])nc2[NH2+]C1,CC1=Nc2c([O-])nc(N)[nH+]c2[NH2+]C1,CC1=Nc2c([O-])nc([NH3+])[nH+]c2NC1,CC1=Nc2c(O)nc(N)nc2[NH2+]C1,CC1=[NH+]c2c([O-])nc(N)nc2[NH2+]C1,CC1=Nc2c(O)nc(N)[nH+]c2NC1,CC1=Nc2c(nc(N)[nH+]c2O)NC1	CC1=Nc2c([O-])nc(N)nc2[NH2+]C1,CC1=Nc2c([O-])nc(N)[nH+]c2NC1,CC1=Nc2c([O-])nc([NH3+])nc2NC1,CC1=[NH+]c2c([O-])nc(N)nc2NC1,CC1=Nc2c(O)nc(N)nc2NC1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
10.6	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc(N)nc2NC1	CC1=Nc2c(O)nc([NH-])nc2[N-]C1,CC1=Nc2c([O-])nc([NH-])nc2NC1,CC1=Nc2c([O-])nc(N)nc2[N-]C1	mol8057	CC1=Nc2c(O)nc(N)nc2NC1
4.24	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(O)nc(N)nc2NC1(C)C,CC1=Nc2c(O)nc([NH3+])nc2NC1(C)C,CC1=Nc2c([O-])nc(N)[nH+]c2[NH2+]C1(C)C,CC1=Nc2c(O)nc(N)nc2[NH2+]C1(C)C,CC1=[NH+]c2c([O-])nc([NH3+])nc2NC1(C)C,CC1=Nc2c([O-])nc([NH3+])nc2[NH2+]C1(C)C,CC1=Nc2c(nc(N)[nH+]c2O)NC1(C)C,CC1=Nc2c([O-])nc([NH3+])[nH+]c2NC1(C)C,CC1=[NH+]c2c([O-])nc(N)[nH+]c2NC1(C)C,CC1=Nc2c(O)nc(N)[nH+]c2NC1(C)C,CC1=[NH+]c2c([O-])nc(N)nc2[NH2+]C1(C)C	CC1=Nc2c([O-])nc([NH3+])nc2NC1(C)C,CC1=Nc2c([O-])nc(N)[nH+]c2NC1(C)C,CC1=[NH+]c2c([O-])nc(N)nc2NC1(C)C,CC1=Nc2c(O)nc(N)nc2NC1(C)C,CC1=Nc2c([O-])nc(N)nc2[NH2+]C1(C)C	mol8059	CC1=Nc2c(O)nc(N)nc2NC1(C)C
11.05	IUPAC digitized pKa	0	-1	CC1=Nc2c([O-])nc([NH3+])nc2NC1(C)C,CC1=Nc2c([O-])nc(N)[nH+]c2NC1(C)C,CC1=[NH+]c2c([O-])nc(N)nc2NC1(C)C,CC1=Nc2c(O)nc(N)nc2NC1(C)C,CC1=Nc2c([O-])nc(N)nc2[NH2+]C1(C)C	CC1=Nc2c([O-])nc(N)nc2NC1(C)C	mol8059	CC1=Nc2c(O)nc(N)nc2NC1(C)C
0.4	IUPAC digitized pKa	2	1	Cc1nc2c(OC(C)C)nc([NH3+])[nH+]c2n(C)c1=O,Cc1[nH+]c2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O,Cc1[nH+]c2c(OC(C)C)nc([NH3+])nc2n(C)c1=O,Cc1nc2c(OC(C)C)[nH+]c([NH3+])nc2n(C)c1=O,Cc1nc2c(OC(C)C)[nH+]c(N)[nH+]c2n(C)c1=O,Cc1[nH+]c2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O	Cc1[nH+]c2c(OC(C)C)nc(N)nc2n(C)c1=O,Cc1nc2c(OC(C)C)nc([NH3+])nc2n(C)c1=O,Cc1nc2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O,Cc1nc2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O	mol8060	Cc1nc2c(OC(C)C)nc(N)nc2n(C)c1=O
0.17	IUPAC digitized pKa	2	1	CC(C)Oc1nc(N)[nH+]c2c1[nH+]cc(=O)n2C,CC(C)Oc1[nH+]c(N)nc2c1[nH+]cc(=O)n2C,CC(C)Oc1nc([NH3+])[nH+]c2c1ncc(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1[nH+]cc(=O)n2C,CC(C)Oc1[nH+]c(N)[nH+]c2c1ncc(=O)n2C,CC(C)Oc1[nH+]c([NH3+])nc2c1ncc(=O)n2C	CC(C)Oc1[nH+]c(N)nc2c1ncc(=O)n2C,CC(C)Oc1nc(N)[nH+]c2c1ncc(=O)n2C,CC(C)Oc1nc(N)nc2c1[nH+]cc(=O)n2C,CC(C)Oc1nc([NH3+])nc2c1ncc(=O)n2C	mol8061	CC(C)Oc1nc(N)nc2c1ncc(=O)n2C
2.5	IUPAC digitized pKa	1	0	COc1cnc2[nH+]c(N)n(C)c(=O)c2n1,COc1c[nH+]c2nc(N)n(C)c(=O)c2n1,COc1cnc2nc([NH3+])n(C)c(=O)c2n1,COc1cnc2nc(N)n(C)c(=O)c2[nH+]1	COc1cnc2nc(N)n(C)c(=O)c2n1	mol8062	COc1cnc2nc(N)n(C)c(=O)c2n1
0.21	IUPAC digitized pKa	2	1	COc1[nH+]c(N)[nH+]c2c1ncc(=O)n2C,COc1nc([NH3+])nc2c1[nH+]cc(=O)n2C,COc1nc([NH3+])[nH+]c2c1ncc(=O)n2C,COc1nc(N)[nH+]c2c1[nH+]cc(=O)n2C,COc1[nH+]c(N)nc2c1[nH+]cc(=O)n2C,COc1[nH+]c([NH3+])nc2c1ncc(=O)n2C	COc1nc([NH3+])nc2c1ncc(=O)n2C,COc1[nH+]c(N)nc2c1ncc(=O)n2C,COc1nc(N)nc2c1[nH+]cc(=O)n2C,COc1nc(N)[nH+]c2c1ncc(=O)n2C	mol8063	COc1nc(N)nc2c1ncc(=O)n2C
2.15	IUPAC digitized pKa	1	0	Cn1c(=O)cnc2c(N)[nH+]cnc21,Cn1c(=O)cnc2c([NH3+])ncnc21,Cn1c(=O)c[nH+]c2c(N)ncnc21,Cn1c(=O)cnc2c(N)nc[nH+]c21	Cn1c(=O)cnc2c(N)ncnc21	mol8065	Cn1c(=O)cnc2c(N)ncnc21
2.33	IUPAC digitized pKa	1	0	Cn1cnc(=O)c2ncc(N)[nH+]c21,Cn1cnc(=O)c2ncc([NH3+])nc21,Cn1c[nH+]c(=O)c2ncc(N)nc21,Cn1cnc(=O)c2[nH+]cc(N)nc21	Cn1cnc(=O)c2ncc(N)nc21	mol8066	Cn1cnc(=O)c2ncc(N)nc21
2.38	AttenGpKa training set	1	0	Cn1cnc(=O)c2ncc(N)[nH+]c21,Cn1cnc(=O)c2ncc([NH3+])nc21,Cn1c[nH+]c(=O)c2ncc(N)nc21,Cn1cnc(=O)c2[nH+]cc(N)nc21	Cn1cnc(=O)c2ncc(N)nc21	mol8066	Cn1cnc(=O)c2ncc(N)nc21
6.28	IUPAC digitized pKa	1	0	Cn1c(N)c[nH+]c2c(=O)ncnc1-2,Cn1c([NH3+])cnc2c(=O)ncnc1-2,Cn1c(N)cnc2c(=O)[nH+]cnc1-2,Cn1c(N)cnc2c(=O)nc[nH+]c1-2	Cn1c(N)cnc2c(=O)ncnc1-2	mol8067	Cn1c(N)cnc2c(=O)ncnc1-2
6.33	AttenGpKa training set	1	0	Cn1c(N)c[nH+]c2c(=O)ncnc1-2,Cn1c([NH3+])cnc2c(=O)ncnc1-2,Cn1c(N)cnc2c(=O)[nH+]cnc1-2,Cn1c(N)cnc2c(=O)nc[nH+]c1-2	Cn1c(N)cnc2c(=O)ncnc1-2	mol8067	Cn1c(N)cnc2c(=O)ncnc1-2
7.2	IUPAC digitized pKa	1	0	NC1=Nc2[nH+]ccnc2[C@@H](C[N+](=O)[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](C[N+](=O)[O-])N1,NC1=[NH+]c2nccnc2[C@@H](C[N+](=O)[O-])N1	NC1=Nc2nccnc2[C@@H](C[N+](=O)[O-])N1	mol8069	NC1=Nc2nccnc2C(C[N+](=O)[O-])N1
7.25	AttenGpKa training set	1	0	NC1=Nc2[nH+]ccnc2[C@@H](C[N+](=O)[O-])N1,NC1=Nc2ncc[nH+]c2[C@@H](C[N+](=O)[O-])N1,NC1=[NH+]c2nccnc2[C@@H](C[N+](=O)[O-])N1	NC1=Nc2nccnc2[C@@H](C[N+](=O)[O-])N1	mol8069	NC1=Nc2nccnc2C(C[N+](=O)[O-])N1
8.39	IUPAC digitized pKa	0	-1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)[nH+]c2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(O)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1	NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1	mol8070	NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1
8.44	AttenGpKa training set	0	-1	NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)[nH+]c2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(O)nc2O)N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1	NC1=Nc2nccnc2[C@H](c2c([O-])nc(O)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=Nc2nccnc2[C@H](c2c(O)nc([O-])nc2O)N1,NC1=[NH+]c2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(O)nc2[O-])N1,NC1=[NH+]c2[nH+]ccnc2[C@H](c2c([O-])nc([O-])nc2[O-])N1,NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc([O-])nc2O)N1	mol8070	NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1
0.82	IUPAC digitized pKa	1	0	CC(C)Oc1nc([NH3+])[nH+]c2nc(O)c([O-])nc12,CC(C)Oc1[nH+]c([NH3+])nc2nc(O)c([O-])nc12,CC(C)Oc1nc(N)nc2[nH+]c(O)c(O)nc12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(O)[nH+]c12,CC(C)Oc1nc([NH3+])nc2nc(O)c(O)nc12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])c(O)nc12,CC(C)Oc1nc(N)nc2nc(O)c(O)[nH+]c12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c(O)nc12,CC(C)Oc1nc([NH3+])nc2[nH+]c(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)nc2[nH+]c(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c(O)[nH+]c12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])c(O)nc12,CC(C)Oc1nc(N)[nH+]c2nc(O)c(O)nc12,CC(C)Oc1nc(N)[nH+]c2[nH+]c(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)[nH+]c2nc(O)c([O-])nc12,CC(C)Oc1[nH+]c([NH3+])[nH+]c2nc([O-])c([O-])nc12,CC(C)Oc1[nH+]c(N)nc2nc(O)c(O)nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c(O)[nH+]c12	CC(C)Oc1[nH+]c(N)nc2nc([O-])c(O)nc12,CC(C)Oc1[nH+]c(N)nc2nc(O)c([O-])nc12,CC(C)Oc1nc([NH3+])nc2nc(O)c([O-])nc12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(O)nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c(O)nc12,CC(C)Oc1nc(N)nc2[nH+]c(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)[nH+]c2nc(O)c([O-])nc12,CC(C)Oc1nc(N)nc2nc([O-])c(O)[nH+]c12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])c([O-])nc12	mol8071	CC(C)Oc1nc(N)nc2nc(O)c(O)nc12
8.46	IUPAC digitized pKa	0	-1	CC(C)Oc1[nH+]c(N)nc2nc([O-])c(O)nc12,CC(C)Oc1[nH+]c(N)nc2nc(O)c([O-])nc12,CC(C)Oc1nc([NH3+])nc2nc(O)c([O-])nc12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c(O)nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c(O)nc12,CC(C)Oc1nc(N)nc2[nH+]c(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)[nH+]c2nc(O)c([O-])nc12,CC(C)Oc1nc(N)nc2nc([O-])c(O)[nH+]c12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])c([O-])nc12	CC(C)Oc1nc(N)[nH+]c2nc([O-])c([O-])nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc([O-])c(O)nc12	mol8071	CC(C)Oc1nc(N)nc2nc(O)c(O)nc12
12.2	IUPAC digitized pKa	-1	-2	CC(C)Oc1nc(N)[nH+]c2nc([O-])c([O-])nc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc(O)c([O-])nc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c([O-])nc12,CC(C)Oc1nc(N)nc2nc([O-])c(O)nc12	CC(C)Oc1nc(N)nc2nc([O-])c([O-])nc12	mol8071	CC(C)Oc1nc(N)nc2nc(O)c(O)nc12
6.06	IUPAC digitized pKa	1	0	CN(C)c1nc(N)[nH+]c2nccnc12,CN(C)c1nc([NH3+])nc2nccnc12,CN(C)c1[nH+]c(N)nc2nccnc12,C[NH+](C)c1nc(N)nc2nccnc12,CN(C)c1nc(N)nc2ncc[nH+]c12,CN(C)c1nc(N)nc2[nH+]ccnc12	CN(C)c1nc(N)nc2nccnc12	mol8073	CN(C)c1nc(N)nc2nccnc12
5.34	IUPAC digitized pKa	1	0	CN(C)c1nc(N)c2nccnc2[nH+]1,C[NH+](C)c1nc(N)c2nccnc2n1,CN(C)c1nc2nccnc2c(N)[nH+]1,CN(C)c1nc(N)c2[nH+]ccnc2n1,CN(C)c1nc(N)c2ncc[nH+]c2n1,CN(C)c1nc([NH3+])c2nccnc2n1	CN(C)c1nc(N)c2nccnc2n1	mol8074	CN(C)c1nc(N)c2nccnc2n1
4.9	IUPAC digitized pKa	1	0	CN(C)c1nc([NH3+])nc2ncc(=O)[nH]c12,CN(C)c1nc(N)[nH+]c2ncc(=O)[nH]c12,CN(C)c1nc(N)nc2[nH+]cc(=O)[nH]c12,C[NH+](C)c1nc(N)nc2ncc(=O)[nH]c12,CN(C)c1[nH+]c(N)nc2ncc(=O)[nH]c12	CN(C)c1nc(N)nc2ncc(=O)[nH]c12	mol8075	CN(C)c1nc(N)nc2ncc(=O)[nH]c12
7.5	IUPAC digitized pKa	0	-1	CN(C)c1nc(N)nc2ncc(=O)[nH]c12	CN(C)c1nc(N)nc2ncc(=O)[n-]c12	mol8075	CN(C)c1nc(N)nc2ncc(=O)[nH]c12
2.69	IUPAC digitized pKa	1	0	CN(C)c1nc(N)[nH+]c2[nH]c(=O)cnc12,C[NH+](C)c1nc(N)nc2[nH]c(=O)cnc12,CN(C)c1nc(N)nc2[nH]c(=O)c[nH+]c12,CN(C)c1[nH+]c(N)nc2[nH]c(=O)cnc12,CN(C)c1nc([NH3+])nc2[nH]c(=O)cnc12	CN(C)c1nc(N)nc2[nH]c(=O)cnc12	mol8076	CN(C)c1nc(N)nc2[nH]c(=O)cnc12
8.45	IUPAC digitized pKa	0	-1	CN(C)c1nc(N)nc2[nH]c(=O)cnc12	CN(C)c1nc(N)nc2[n-]c(=O)cnc12	mol8076	CN(C)c1nc(N)nc2[nH]c(=O)cnc12
4.4	IUPAC digitized pKa	1	0	CN(C)c1nc(N)c2[nH]c(=O)c[nH+]c2n1,CN(C)c1nc2ncc(=O)[nH]c2c(N)[nH+]1,CN(C)c1nc(N)c2[nH]c(=O)cnc2[nH+]1,C[NH+](C)c1nc(N)c2[nH]c(=O)cnc2n1,CN(C)c1nc([NH3+])c2[nH]c(=O)cnc2n1	CN(C)c1nc(N)c2[nH]c(=O)cnc2n1	mol8077	CN(C)c1nc(N)c2[nH]c(=O)cnc2n1
7.36	IUPAC digitized pKa	0	-1	CN(C)c1nc(N)c2[nH]c(=O)cnc2n1	CN(C)c1nc(N)c2[n-]c(=O)cnc2n1	mol8077	CN(C)c1nc(N)c2[nH]c(=O)cnc2n1
2.57	IUPAC digitized pKa	1	0	CN(C)c1nc(N)c2ncc(=O)[nH]c2[nH+]1,CN(C)c1nc([NH3+])c2ncc(=O)[nH]c2n1,CN(C)c1nc2[nH]c(=O)cnc2c(N)[nH+]1,C[NH+](C)c1nc(N)c2ncc(=O)[nH]c2n1,CN(C)c1nc(N)c2[nH+]cc(=O)[nH]c2n1	CN(C)c1nc(N)c2ncc(=O)[nH]c2n1	mol8078	CN(C)c1nc(N)c2ncc(=O)[nH]c2n1
8.81	IUPAC digitized pKa	0	-1	CN(C)c1nc(N)c2ncc(=O)[nH]c2n1	CN(C)c1nc(N)c2ncc(=O)[n-]c2n1	mol8078	CN(C)c1nc(N)c2ncc(=O)[nH]c2n1
2.52	IUPAC digitized pKa	1	0	CCOc1cnc2nc(N)[nH+]c(O)c2n1,CCOc1c[nH+]c2nc(N)nc([O-])c2[nH+]1,CCOc1cnc2[nH+]c(N)nc([O-])c2[nH+]1,CCOc1c[nH+]c2nc(N)nc(O)c2n1,CCOc1cnc2[nH+]c(N)nc(O)c2n1,CCOc1cnc2nc([NH3+])nc([O-])c2[nH+]1,CCOc1c[nH+]c2nc([NH3+])nc([O-])c2n1,CCOc1cnc2[nH+]c([NH3+])nc([O-])c2n1,CCOc1cnc2nc(N)nc(O)c2[nH+]1,CCOc1cnc2nc([NH3+])nc(O)c2n1,CCOc1c[nH+]c2[nH+]c(N)nc([O-])c2n1	CCOc1cnc2nc(N)nc([O-])c2[nH+]1,CCOc1cnc2nc(N)nc(O)c2n1,CCOc1c[nH+]c2nc(N)nc([O-])c2n1,CCOc1cnc2[nH+]c(N)nc([O-])c2n1,CCOc1cnc2nc([NH3+])nc([O-])c2n1	mol8079	CCOc1cnc2nc(N)nc(O)c2n1
8.23	IUPAC digitized pKa	0	-1	CCOc1cnc2nc(N)nc([O-])c2[nH+]1,CCOc1cnc2nc(N)nc(O)c2n1,CCOc1c[nH+]c2nc(N)nc([O-])c2n1,CCOc1cnc2[nH+]c(N)nc([O-])c2n1,CCOc1cnc2nc([NH3+])nc([O-])c2n1	CCOc1cnc2nc(N)nc([O-])c2n1	mol8079	CCOc1cnc2nc(N)nc(O)c2n1
-0.46	IUPAC digitized pKa	2	1	CCOC(=O)c1nc2c(OC(C)C)[nH+]c([NH3+])nc2n(C)c1=O,CCOC(=O)c1[nH+]c2c(OC(C)C)nc([NH3+])nc2n(C)c1=O,CCOC(=O)c1[nH+]c2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O,CCOC(=O)c1nc2c(OC(C)C)nc([NH3+])[nH+]c2n(C)c1=O,CCOC(=O)c1nc2c(OC(C)C)[nH+]c(N)[nH+]c2n(C)c1=O,CCOC(=O)c1[nH+]c2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O	CCOC(=O)c1nc2c(OC(C)C)[nH+]c(N)nc2n(C)c1=O,CCOC(=O)c1[nH+]c2c(OC(C)C)nc(N)nc2n(C)c1=O,CCOC(=O)c1nc2c(OC(C)C)nc([NH3+])nc2n(C)c1=O,CCOC(=O)c1nc2c(OC(C)C)nc(N)[nH+]c2n(C)c1=O	mol8080	CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O
-0.6	IUPAC digitized pKa	1	0	CCOC(=O)c1nc2c(OC)[nH+]c(N)nc2n(C)c1=O,CCOC(=O)c1[nH+]c2c(OC)nc(N)nc2n(C)c1=O,CCOC(=O)c1nc2c(OC)nc([NH3+])nc2n(C)c1=O,CCOC(=O)c1nc2c(OC)nc(N)[nH+]c2n(C)c1=O	CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O	mol8081	CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O
5.75	IUPAC digitized pKa	1	0	C[C@@H]1N(C)c2c(nc([NH3+])n(C)c2=O)NC1(C)C,C[C@@H]1N(C)c2c(nc(N)n(C)c2=O)[NH2+]C1(C)C,C[C@@H]1[NH+](C)c2c(nc(N)n(C)c2=O)NC1(C)C,C[C@@H]1N(C)c2c([nH+]c(N)n(C)c2=O)NC1(C)C	C[C@@H]1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C	mol8083	CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C
3.39	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2ncc(O)nc12,Nc1[nH+]cnc2[nH+]cc([O-])nc12,Nc1[nH+]cnc2ncc(O)nc12,Nc1ncnc2[nH+]cc(O)nc12,Nc1nc[nH+]c2[nH+]cc([O-])nc12,[NH3+]c1[nH+]cnc2ncc([O-])nc12,[NH3+]c1ncnc2[nH+]cc([O-])nc12,Nc1[nH+]c[nH+]c2ncc([O-])nc12,Nc1nc[nH+]c2ncc(O)nc12,Nc1ncnc2ncc(O)[nH+]c12,[NH3+]c1nc[nH+]c2ncc([O-])nc12	[NH3+]c1ncnc2ncc([O-])nc12,Nc1nc[nH+]c2ncc([O-])nc12,Nc1ncnc2[nH+]cc([O-])nc12,Nc1[nH+]cnc2ncc([O-])nc12,Nc1ncnc2ncc(O)nc12	mol8084	Nc1ncnc2ncc(O)nc12
2.27	IUPAC digitized pKa	1	0	Nc1[nH+]cnc2nc(O)cnc12,Nc1[nH+]c[nH+]c2nc([O-])cnc12,[NH3+]c1ncnc2nc(O)cnc12,Nc1ncnc2nc(O)c[nH+]c12,[NH3+]c1nc[nH+]c2nc([O-])cnc12,[NH3+]c1[nH+]cnc2nc([O-])cnc12,[NH3+]c1ncnc2nc([O-])c[nH+]c12,Nc1[nH+]cnc2nc([O-])c[nH+]c12,Nc1ncnc2[nH+]c(O)cnc12,Nc1nc[nH+]c2nc([O-])c[nH+]c12,Nc1nc[nH+]c2nc(O)cnc12	Nc1ncnc2nc(O)cnc12,Nc1ncnc2nc([O-])c[nH+]c12,[NH3+]c1ncnc2nc([O-])cnc12,Nc1[nH+]cnc2nc([O-])cnc12,Nc1nc[nH+]c2nc([O-])cnc12	mol8085	Nc1ncnc2nc(O)cnc12
7.52	IUPAC digitized pKa	0	-1	Nc1ncnc2nc(O)cnc12,Nc1ncnc2nc([O-])c[nH+]c12,[NH3+]c1ncnc2nc([O-])cnc12,Nc1[nH+]cnc2nc([O-])cnc12,Nc1nc[nH+]c2nc([O-])cnc12	Nc1ncnc2nc([O-])cnc12	mol8085	Nc1ncnc2nc(O)cnc12
8.92	IUPAC digitized pKa	0	-1	Nc1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])ncnc2[nH+]1,Nc1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)ncnc2n1,[NH3+]c1cnc2c([O-])ncnc2n1	Nc1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
8.87	AttenGpKa training set	0	-1	Nc1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])ncnc2[nH+]1,Nc1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)ncnc2n1,[NH3+]c1cnc2c([O-])ncnc2n1	Nc1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
1.23	AttenGpKa training set	1	0	[NH3+]c1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])nc[nH+]c2[nH+]1,Nc1c[nH+]c2c(O)ncnc2n1,Nc1cnc2c(O)[nH+]cnc2n1,Nc1c[nH+]c2c([O-])ncnc2[nH+]1,[NH3+]c1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)nc[nH+]c2n1,Nc1cnc2c(O)ncnc2[nH+]1,Nc1c[nH+]c2c([O-])nc[nH+]c2n1,[NH3+]c1cnc2c([O-])ncnc2[nH+]1,[NH3+]c1cnc2c(O)ncnc2n1	Nc1c[nH+]c2c([O-])ncnc2n1,Nc1cnc2c([O-])ncnc2[nH+]1,Nc1cnc2c([O-])nc[nH+]c2n1,Nc1cnc2c(O)ncnc2n1,[NH3+]c1cnc2c([O-])ncnc2n1	mol8086	Nc1cnc2c(O)ncnc2n1
0.74	IUPAC digitized pKa	2	1	CC(C)Oc1nc([NH3+])nc2[nH+]c(O)cnc12,CC(C)Oc1nc([NH3+])nc2nc(O)c[nH+]c12,CC(C)Oc1[nH+]c([NH3+])nc2nc(O)cnc12,CC(C)Oc1nc(N)[nH+]c2nc(O)c[nH+]c12,CC(C)Oc1[nH+]c(N)nc2nc(O)c[nH+]c12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])c[nH+]c12,CC(C)Oc1[nH+]c([NH3+])[nH+]c2nc([O-])cnc12,CC(C)Oc1nc([NH3+])[nH+]c2nc(O)cnc12,CC(C)Oc1[nH+]c(N)nc2[nH+]c(O)cnc12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])c[nH+]c12,CC(C)Oc1nc(N)nc2[nH+]c(O)c[nH+]c12,CC(C)Oc1nc(N)[nH+]c2[nH+]c(O)cnc12,CC(C)Oc1[nH+]c(N)[nH+]c2nc(O)cnc12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])c[nH+]c12	CC(C)Oc1nc(N)[nH+]c2nc(O)cnc12,CC(C)Oc1[nH+]c(N)[nH+]c2nc([O-])cnc12,CC(C)Oc1nc([NH3+])nc2nc(O)cnc12,CC(C)Oc1[nH+]c(N)nc2nc(O)cnc12,CC(C)Oc1nc(N)nc2[nH+]c(O)cnc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])c[nH+]c12,CC(C)Oc1nc(N)[nH+]c2nc([O-])c[nH+]c12,CC(C)Oc1nc([NH3+])[nH+]c2nc([O-])cnc12,CC(C)Oc1nc(N)nc2nc(O)c[nH+]c12,CC(C)Oc1[nH+]c([NH3+])nc2nc([O-])cnc12,CC(C)Oc1nc([NH3+])nc2nc([O-])c[nH+]c12	mol8087	CC(C)Oc1nc(N)nc2nc(O)cnc12
7.6	IUPAC digitized pKa	0	-1	CC(C)Oc1nc(N)nc2nc(O)cnc12,CC(C)Oc1nc(N)nc2nc([O-])c[nH+]c12,CC(C)Oc1nc(N)[nH+]c2nc([O-])cnc12,CC(C)Oc1nc([NH3+])nc2nc([O-])cnc12,CC(C)Oc1[nH+]c(N)nc2nc([O-])cnc12	CC(C)Oc1nc(N)nc2nc([O-])cnc12	mol8087	CC(C)Oc1nc(N)nc2nc(O)cnc12
1.14	IUPAC digitized pKa	2	1	Cc1nc2c(OC(C)C)[nH+]c(N)[nH+]c2nc1O,Cc1[nH+]c2c(OC(C)C)nc([NH3+])[nH+]c2nc1[O-],Cc1[nH+]c2c(OC(C)C)[nH+]c([NH3+])nc2nc1[O-],Cc1[nH+]c2c(OC(C)C)nc([NH3+])nc2nc1O,Cc1nc2c(OC(C)C)nc(N)[nH+]c2[nH+]c1O,Cc1[nH+]c2c(OC(C)C)[nH+]c(N)[nH+]c2nc1[O-],Cc1nc2c(OC(C)C)nc([NH3+])[nH+]c2nc1O,Cc1nc2c(OC(C)C)[nH+]c(N)nc2[nH+]c1O,Cc1nc2c(OC(C)C)[nH+]c([NH3+])nc2nc1O,Cc1[nH+]c2c(OC(C)C)[nH+]c(N)nc2nc1O,Cc1nc2c(OC(C)C)nc([NH3+])nc2[nH+]c1O,Cc1[nH+]c2c(OC(C)C)nc(N)nc2[nH+]c1O,Cc1nc2c(OC(C)C)[nH+]c([NH3+])[nH+]c2nc1[O-],Cc1[nH+]c2c(OC(C)C)nc(N)[nH+]c2nc1O	Cc1nc2c(OC(C)C)[nH+]c(N)nc2nc1O,Cc1[nH+]c2c(OC(C)C)nc(N)[nH+]c2nc1[O-],Cc1[nH+]c2c(OC(C)C)[nH+]c(N)nc2nc1[O-],Cc1nc2c(OC(C)C)[nH+]c([NH3+])nc2nc1[O-],Cc1nc2c(OC(C)C)nc([NH3+])[nH+]c2nc1[O-],Cc1nc2c(OC(C)C)nc(N)nc2[nH+]c1O,Cc1[nH+]c2c(OC(C)C)nc(N)nc2nc1O,Cc1nc2c(OC(C)C)[nH+]c(N)[nH+]c2nc1[O-],Cc1nc2c(OC(C)C)nc([NH3+])nc2nc1O,Cc1[nH+]c2c(OC(C)C)nc([NH3+])nc2nc1[O-],Cc1nc2c(OC(C)C)nc(N)[nH+]c2nc1O	mol8088	Cc1nc2c(OC(C)C)nc(N)nc2nc1O
7.8	IUPAC digitized pKa	0	-1	Cc1nc2c(OC(C)C)nc(N)[nH+]c2nc1[O-],Cc1nc2c(OC(C)C)nc([NH3+])nc2nc1[O-],Cc1[nH+]c2c(OC(C)C)nc(N)nc2nc1[O-],Cc1nc2c(OC(C)C)nc(N)nc2nc1O,Cc1nc2c(OC(C)C)[nH+]c(N)nc2nc1[O-]	Cc1nc2c(OC(C)C)nc(N)nc2nc1[O-]	mol8088	Cc1nc2c(OC(C)C)nc(N)nc2nc1O
2.37	IUPAC digitized pKa	1	0	COc1cnc2nc([NH3+])nc([O-])c2[nH+]1,COc1c[nH+]c2nc(N)nc([O-])c2[nH+]1,COc1cnc2nc([NH3+])nc(O)c2n1,COc1c[nH+]c2nc([NH3+])nc([O-])c2n1,COc1cnc2[nH+]c(N)nc([O-])c2[nH+]1,COc1cnc2nc(N)nc(O)c2[nH+]1,COc1cnc2[nH+]c(N)nc(O)c2n1,COc1c[nH+]c2nc(N)nc(O)c2n1,COc1cnc2nc(N)[nH+]c(O)c2n1,COc1cnc2[nH+]c([NH3+])nc([O-])c2n1,COc1c[nH+]c2[nH+]c(N)nc([O-])c2n1	COc1cnc2nc([NH3+])nc([O-])c2n1,COc1cnc2nc(N)nc(O)c2n1,COc1cnc2[nH+]c(N)nc([O-])c2n1,COc1cnc2nc(N)nc([O-])c2[nH+]1,COc1c[nH+]c2nc(N)nc([O-])c2n1	mol8089	COc1cnc2nc(N)nc(O)c2n1
8.15	IUPAC digitized pKa	0	-1	COc1cnc2nc([NH3+])nc([O-])c2n1,COc1cnc2nc(N)nc(O)c2n1,COc1cnc2[nH+]c(N)nc([O-])c2n1,COc1cnc2nc(N)nc([O-])c2[nH+]1,COc1c[nH+]c2nc(N)nc([O-])c2n1	COc1cnc2nc(N)nc([O-])c2n1	mol8089	COc1cnc2nc(N)nc(O)c2n1
2.8	IUPAC digitized pKa	1	0	Cc1nc2c(N)nc[nH+]c2nc1O,Cc1[nH+]c2c(N)nc[nH+]c2nc1[O-],Cc1nc2c([NH3+])ncnc2nc1O,Cc1nc2c(N)[nH+]c[nH+]c2nc1[O-],Cc1nc2c([NH3+])nc[nH+]c2nc1[O-],Cc1[nH+]c2c([NH3+])ncnc2nc1[O-],Cc1nc2c(N)[nH+]cnc2nc1O,Cc1[nH+]c2c(N)ncnc2nc1O,Cc1nc2c([NH3+])[nH+]cnc2nc1[O-],Cc1[nH+]c2c(N)[nH+]cnc2nc1[O-],Cc1nc2c(N)ncnc2[nH+]c1O	Cc1nc2c(N)nc[nH+]c2nc1[O-],Cc1nc2c([NH3+])ncnc2nc1[O-],Cc1nc2c(N)ncnc2nc1O,Cc1nc2c(N)[nH+]cnc2nc1[O-],Cc1[nH+]c2c(N)ncnc2nc1[O-]	mol8090	Cc1nc2c(N)ncnc2nc1O
8.13	IUPAC digitized pKa	0	-1	Cc1nc2c(N)nc[nH+]c2nc1[O-],Cc1nc2c([NH3+])ncnc2nc1[O-],Cc1nc2c(N)ncnc2nc1O,Cc1nc2c(N)[nH+]cnc2nc1[O-],Cc1[nH+]c2c(N)ncnc2nc1[O-]	Cc1nc2c(N)ncnc2nc1[O-]	mol8090	Cc1nc2c(N)ncnc2nc1O
1.56	IUPAC digitized pKa	1	0	CSc1nc([NH3+])c2ncc([O-])nc2[nH+]1,CSc1nc(N)c2[nH+]cc([O-])nc2[nH+]1,CSc1nc(N)c2ncc(O)nc2[nH+]1,CSc1nc2nc([O-])c[nH+]c2c(N)[nH+]1,CSc1nc2nc([O-])cnc2c([NH3+])[nH+]1,CSc1nc(N)c2[nH+]cc(O)nc2n1,CSc1nc2nc(O)cnc2c(N)[nH+]1,CSc1nc(N)c2ncc(O)[nH+]c2n1,CSc1nc([NH3+])c2[nH+]cc([O-])nc2n1,CSc1[nH+]c(N)c2ncc([O-])nc2[nH+]1,CSc1nc([NH3+])c2ncc(O)nc2n1	CSc1nc2nc([O-])cnc2c(N)[nH+]1,CSc1nc(N)c2ncc([O-])nc2[nH+]1,CSc1nc(N)c2[nH+]cc([O-])nc2n1,CSc1nc(N)c2ncc(O)nc2n1,CSc1nc([NH3+])c2ncc([O-])nc2n1	mol8091	CSc1nc(N)c2ncc(O)nc2n1
2.37	IUPAC digitized pKa	1	0	CCCOc1c[nH+]c2[nH+]c(N)nc([O-])c2n1,CCCOc1cnc2nc(N)nc(O)c2[nH+]1,CCCOc1cnc2[nH+]c([NH3+])nc([O-])c2n1,CCCOc1c[nH+]c2nc([NH3+])nc([O-])c2n1,CCCOc1c[nH+]c2nc(N)nc(O)c2n1,CCCOc1cnc2[nH+]c(N)nc([O-])c2[nH+]1,CCCOc1cnc2[nH+]c(N)nc(O)c2n1,CCCOc1cnc2nc(N)[nH+]c(O)c2n1,CCCOc1cnc2nc([NH3+])nc([O-])c2[nH+]1,CCCOc1c[nH+]c2nc(N)nc([O-])c2[nH+]1,CCCOc1cnc2nc([NH3+])nc(O)c2n1	CCCOc1c[nH+]c2nc(N)nc([O-])c2n1,CCCOc1cnc2nc(N)nc([O-])c2[nH+]1,CCCOc1cnc2[nH+]c(N)nc([O-])c2n1,CCCOc1cnc2nc([NH3+])nc([O-])c2n1,CCCOc1cnc2nc(N)nc(O)c2n1	mol8092	CCCOc1cnc2nc(N)nc(O)c2n1
8.1	IUPAC digitized pKa	0	-1	CCCOc1c[nH+]c2nc(N)nc([O-])c2n1,CCCOc1cnc2nc(N)nc([O-])c2[nH+]1,CCCOc1cnc2[nH+]c(N)nc([O-])c2n1,CCCOc1cnc2nc([NH3+])nc([O-])c2n1,CCCOc1cnc2nc(N)nc(O)c2n1	CCCOc1cnc2nc(N)nc([O-])c2n1	mol8092	CCCOc1cnc2nc(N)nc(O)c2n1
3.25	IUPAC digitized pKa	1	0	COc1nc(N)c2nccnc2[nH+]1,COc1nc(N)c2ncc[nH+]c2n1,COc1nc([NH3+])c2nccnc2n1,COc1nc2nccnc2c(N)[nH+]1,COc1nc(N)c2[nH+]ccnc2n1	COc1nc(N)c2nccnc2n1	mol8093	COc1nc(N)c2nccnc2n1
2.0	IUPAC digitized pKa	1	0	COc1c[nH+]c2c(N)ncnc2n1,COc1cnc2c(N)nc[nH+]c2n1,COc1cnc2c([NH3+])ncnc2n1,COc1cnc2c(N)[nH+]cnc2n1,COc1cnc2c(N)ncnc2[nH+]1	COc1cnc2c(N)ncnc2n1	mol8094	COc1cnc2c(N)ncnc2n1
3.56	IUPAC digitized pKa	1	0	COc1nc([NH3+])c2nc(C)c(C)nc2n1,COc1nc(N)c2nc(C)c(C)[nH+]c2n1,COc1nc(N)c2nc(C)c(C)nc2[nH+]1,COc1nc(N)c2[nH+]c(C)c(C)nc2n1,COc1nc2nc(C)c(C)nc2c(N)[nH+]1	COc1nc(N)c2nc(C)c(C)nc2n1	mol8095	COc1nc(N)c2nc(C)c(C)nc2n1
5.08	IUPAC digitized pKa	1	0	CNc1[nH+]cnc2nc(N)cnc12,CNc1ncnc2nc([NH3+])cnc12,C[NH2+]c1ncnc2nc(N)cnc12,CNc1nc[nH+]c2nc(N)cnc12,CNc1ncnc2[nH+]c(N)cnc12,CNc1ncnc2nc(N)c[nH+]c12	CNc1ncnc2nc(N)cnc12	mol8096	CNc1ncnc2nc(N)cnc12
5.11	AttenGpKa training set	1	0	CNc1[nH+]cnc2nc(N)cnc12,CNc1ncnc2nc([NH3+])cnc12,C[NH2+]c1ncnc2nc(N)cnc12,CNc1nc[nH+]c2nc(N)cnc12,CNc1ncnc2[nH+]c(N)cnc12,CNc1ncnc2nc(N)c[nH+]c12	CNc1ncnc2nc(N)cnc12	mol8096	CNc1ncnc2nc(N)cnc12
4.13	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(nc(N)n(C)c2=O)NC1(C)C,CC1=Nc2c(nc([NH3+])n(C)c2=O)NC1(C)C,CC1=Nc2c([nH+]c(N)n(C)c2=O)NC1(C)C,CC1=Nc2c(nc(N)n(C)c2=O)[NH2+]C1(C)C	CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C	mol8098	CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C
5.66	IUPAC digitized pKa	1	0	CN(C)c1nc2c(c(N(C)C)[nH+]1)N(C(=O)c1ccccc1)CCN2,CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CC[NH2+]2,CN(C)c1nc2c(c([NH+](C)C)n1)N(C(=O)c1ccccc1)CCN2,CN(C)c1nc([NH+](C)C)nc2c1N(C(=O)c1ccccc1)CCN2,CN(C)c1nc(N(C)C)c2c([nH+]1)NCCN2C(=O)c1ccccc1	CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2	mol8101	CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2
0.25	IUPAC digitized pKa	2	1	CC1=[NH+]c2c(nc(O)[nH+]c2O)N(Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)[NH+](Cc2ccccc2)[C@H]1C,CC1=Nc2c(O)[nH+]c(O)[nH+]c2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(O)nc(O)[nH+]c2N(Cc2ccccc2)[C@H]1C	CC1=Nc2c(O)nc(O)[nH+]c2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(Cc2ccccc2)[C@H]1C,CC1=Nc2c([O-])nc(O)[nH+]c2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2N(Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([O-])nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(O)nc(O)nc2N(Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(O)nc([O-])nc2[NH+](Cc2ccccc2)[C@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](Cc2ccccc2)[C@H]1C	mol8103	CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C
9.04	IUPAC digitized pKa	-1	-2	CC1=Nc2c(O)nc([O-])nc2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c([O-])nc([O-])nc2[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([O-])nc([O-])nc2N(Cc2ccccc2)[C@H]1C,CC1=Nc2c([O-])nc(O)nc2N(Cc2ccccc2)[C@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(Cc2ccccc2)[C@H]1C	mol8103	CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C
0.79	IUPAC digitized pKa	1	0	O=c1cnc2c[nH+]cnc2n1Cc1ccccc1,O=c1c[nH+]c2cncnc2n1Cc1ccccc1,O=c1cnc2cnc[nH+]c2n1Cc1ccccc1	O=c1cnc2cncnc2n1Cc1ccccc1	mol8104	O=c1cnc2cncnc2n1Cc1ccccc1
0.15	IUPAC digitized pKa	2	1	CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2	CCN1CC2=C(N=C1[O-])[NH+](Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2,CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	mol8105	CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2
0.95	IUPAC digitized pKa	1	0	CCN1CC2=C(N=C1[O-])[NH+](Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C(N=C1O)[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2,CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C([NH+]=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	CCN1CC2=C(N=C1[O-])N(Cc1ccccc1)[C@@H](C)C(C)=[NH+]2,CCN1CC2=C(N=C1[O-])[NH+](Cc1ccccc1)[C@@H](C)C(C)=N2,CCN1CC2=C(N=C1O)N(Cc1ccccc1)[C@@H](C)C(C)=N2	mol8105	CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2
0.1	IUPAC digitized pKa	2	1	CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C	CC1=[NH+]c2c(nc([O-])n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C,CC1=Nc2c(nc(O)n(C)c2=O)[NH+](Cc2ccccc2)[C@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)N(Cc2ccccc2)[C@H]1C	mol8108	CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C
9.37	IUPAC digitized pKa	-1	-2	CC1=Nc2c(nc([O-])n(C)c2=O)N(Cc2ccccc2)[C@H]1C	""	mol8108	CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C
2.02	IUPAC digitized pKa	1	0	CC(=O)Nc1nc(NC(C)=O)c2nccnc2[nH+]1,CC(=O)Nc1nc(NC(C)=O)c2[nH+]ccnc2n1,CC(=O)Nc1nc(NC(C)=O)c2ncc[nH+]c2n1,CC(=O)Nc1nc2nccnc2c(NC(C)=O)[nH+]1	CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1	mol8109	CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1
2.12	IUPAC digitized pKa	1	0	CC(=O)Nc1nc(NC(C)=O)c2c([nH+]1)N(C(C)=O)CCN2C(C)=O,CC(=O)Nc1nc2c(c(NC(C)=O)[nH+]1)N(C(C)=O)CCN2C(C)=O	CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O	mol8110	CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O
5.1	IUPAC digitized pKa	1	0	CN(C)c1nc([NH+](C)C)nc2ncc(=O)[nH]c12,CN(C)c1nc([NH+](C)C)c2[nH]c(=O)cnc2n1,CN(C)c1nc(N(C)C)c2[nH]c(=O)c[nH+]c2n1,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2[nH+]1,CN(C)c1nc2ncc(=O)[nH]c2c(N(C)C)[nH+]1	CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1	mol8111	CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1
8.02	IUPAC digitized pKa	0	-1	CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1	CN(C)c1nc(N(C)C)c2[n-]c(=O)cnc2n1	mol8111	CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1
2.78	IUPAC digitized pKa	1	0	CN(C)c1nc([NH+](C)C)c2ncc(=O)[nH]c2n1,CN(C)c1nc([NH+](C)C)nc2[nH]c(=O)cnc12,CN(C)c1nc2[nH]c(=O)cnc2c(N(C)C)[nH+]1,CN(C)c1nc(N(C)C)c2[nH+]cc(=O)[nH]c2n1,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2[nH+]1	CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1	mol8112	CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1
9.37	IUPAC digitized pKa	0	-1	CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1	CN(C)c1nc(N(C)C)c2ncc(=O)[n-]c2n1	mol8112	CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1
5.16	IUPAC digitized pKa	1	0	CN(C)c1nc2c(c(N(C)C)[nH+]1)NC(=O)CN2,CN(C)c1nc([NH+](C)C)nc2c1NC(=O)CN2,CN(C)c1nc2c(c(N(C)C)n1)NC(=O)C[NH2+]2,CN(C)c1nc(N(C)C)c2c([nH+]1)NCC(=O)N2,CN(C)c1nc2c(c([NH+](C)C)n1)NC(=O)CN2	CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2	mol8113	CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2
6.15	IUPAC digitized pKa	1	0	CNc1nc(NC)c2[nH+]ccnc2n1,CNc1nc([NH2+]C)nc2nccnc12,CNc1nc([NH2+]C)c2nccnc2n1,CNc1nc2nccnc2c(NC)[nH+]1,CNc1nc(NC)c2nccnc2[nH+]1,CNc1nc(NC)c2ncc[nH+]c2n1	CNc1nc(NC)c2nccnc2n1	mol8114	CNc1nc(NC)c2nccnc2n1
3.97	IUPAC digitized pKa	1	0	CCCCNc1ncc2ncc[nH+]c2n1,CCCC[NH2+]c1ncc2nccnc2n1,CCCCNc1ncc2nccnc2[nH+]1,CCCCNc1nc2nccnc2c[nH+]1,CCCCNc1ncc2[nH+]ccnc2n1	CCCCNc1ncc2nccnc2n1	mol8115	CCCCNc1ncc2nccnc2n1
3.75	IUPAC digitized pKa	1	0	CC[C@H](C)Nc1nc2nccnc2c[nH+]1,CC[C@H](C)[NH2+]c1ncc2nccnc2n1,CC[C@H](C)Nc1ncc2nccnc2[nH+]1,CC[C@H](C)Nc1ncc2ncc[nH+]c2n1,CC[C@H](C)Nc1ncc2[nH+]ccnc2n1	CC[C@H](C)Nc1ncc2nccnc2n1	mol8116	CCC(C)Nc1ncc2nccnc2n1
3.33	IUPAC digitized pKa	1	0	CC(C)(C)Nc1ncc2ncc[nH+]c2n1,CC(C)(C)Nc1nc2nccnc2c[nH+]1,CC(C)(C)Nc1ncc2nccnc2[nH+]1,CC(C)(C)[NH2+]c1ncc2nccnc2n1,CC(C)(C)Nc1ncc2[nH+]ccnc2n1	CC(C)(C)Nc1ncc2nccnc2n1	mol8117	CC(C)(C)Nc1ncc2nccnc2n1
3.25	IUPAC digitized pKa	1	0	CC[C@@H](C)Nc1nc2nc(C)c(C)nc2c(C)[nH+]1,CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)nc2[nH+]1,CC[C@@H](C)Nc1nc(C)c2[nH+]c(C)c(C)nc2n1,CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)[nH+]c2n1,CC[C@@H](C)[NH2+]c1nc(C)c2nc(C)c(C)nc2n1	CC[C@@H](C)Nc1nc(C)c2nc(C)c(C)nc2n1	mol8118	CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1
2.77	IUPAC digitized pKa	1	0	Cc1nc2cnc([NH+](C)C)nc2n(C2CCCCC2)c1=O,Cc1nc2cnc(N(C)C)[nH+]c2n(C2CCCCC2)c1=O,Cc1[nH+]c2cnc(N(C)C)nc2n(C2CCCCC2)c1=O,Cc1nc2c[nH+]c(N(C)C)nc2n(C2CCCCC2)c1=O	Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O	mol8120	Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O
3.74	IUPAC digitized pKa	1	0	CC(=O)N1CCN(C(C)=O)c2c1nc(N(C)C)nc2[NH+](C)C,CC(=O)N1CCN(C(C)=O)c2c1nc(N(C)C)[nH+]c2N(C)C,CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc([NH+](C)C)nc21,CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)[nH+]c21	CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21	mol8121	CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21
3.49	IUPAC digitized pKa	1	0	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	Nc1nc2cncnc2nc1N	mol8122	Nc1nc2cncnc2nc1N
-0.35	IUPAC digitized pKa	2	1	Nc1nc2c[nH+]c[nH+]c2nc1N,Nc1nc2nc[nH+]cc2nc1[NH3+],Nc1nc2[nH+]cncc2nc1[NH3+],Nc1nc2c[nH+]cnc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1[NH3+],Nc1nc2c[nH+]cnc2nc1[NH3+],Nc1[nH+]c2cncnc2nc1[NH3+],[NH3+]c1nc2cncnc2nc1[NH3+],Nc1[nH+]c2cncnc2[nH+]c1N,Nc1nc2nc[nH+]cc2[nH+]c1N,Nc1nc2ncncc2[nH+]c1[NH3+],Nc1[nH+]c2ncncc2nc1[NH3+],Nc1nc2[nH+]cncc2[nH+]c1N,Nc1nc2cncnc2[nH+]c1[NH3+],Nc1nc2cnc[nH+]c2[nH+]c1N	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	mol8122	Nc1nc2cncnc2nc1N
3.54	AttenGpKa training set	1	0	Nc1nc2ncncc2[nH+]c1N,Nc1nc2cnc[nH+]c2nc1N,Nc1nc2c[nH+]cnc2nc1N,Nc1nc2ncncc2nc1[NH3+],Nc1nc2cncnc2[nH+]c1N,Nc1nc2cncnc2nc1[NH3+]	Nc1nc2cncnc2nc1N	mol8122	Nc1nc2cncnc2nc1N
5.91	IUPAC digitized pKa	1	0	Nc1nc(N)c2c(n1)[NH2+]CCN2C(=O)c1ccccc1,Nc1nc2c(c(N)[nH+]1)N(C(=O)c1ccccc1)CCN2,Nc1nc([NH3+])c2c(n1)NCCN2C(=O)c1ccccc1,Nc1nc([NH3+])nc2c1N(C(=O)c1ccccc1)CCN2,Nc1nc(N)c2c([nH+]1)NCCN2C(=O)c1ccccc1	Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1	mol8123	Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1
1.94	IUPAC digitized pKa	0	-1	Nc1nc(N)c2nc(C(=O)O)cnc2n1,Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	Nc1nc(N)c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
5.17	IUPAC digitized pKa	1	0	Nc1nc2ncc(C(=O)O)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2[nH+]cc(C(=O)[O-])nc12,Nc1nc([NH3+])[nH+]c2ncc(C(=O)[O-])nc12,Nc1nc(N)c2nc(C(=O)O)c[nH+]c2n1,Nc1nc2ncc(C(=O)[O-])nc2c([NH3+])[nH+]1,Nc1nc2[nH+]cc(C(=O)[O-])nc2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc2ncc(C(=O)[O-])[nH+]c2c(N)[nH+]1,Nc1[nH+]c(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)O)nc12,Nc1nc(N)c2[nH+]c(C(=O)O)cnc2n1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])[nH+]c12,Nc1nc([NH3+])c2nc(C(=O)O)cnc2n1,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2[nH+]1,Nc1nc(N)c2[nH+]c(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2[nH+]1,Nc1nc(N)c2nc(C(=O)O)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2[nH+]1,Nc1[nH+]c([NH3+])nc2ncc(C(=O)[O-])nc12	Nc1nc(N)c2nc(C(=O)O)cnc2n1,Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
1.4	IUPAC digitized pKa	0	-1	Nc1nc(N)c2nc(C(=O)O)cnc2n1,Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	Nc1nc(N)c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
5.0	IUPAC digitized pKa	1	0	Nc1nc2ncc(C(=O)O)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2[nH+]cc(C(=O)[O-])nc12,Nc1nc([NH3+])[nH+]c2ncc(C(=O)[O-])nc12,Nc1nc(N)c2nc(C(=O)O)c[nH+]c2n1,Nc1nc2ncc(C(=O)[O-])nc2c([NH3+])[nH+]1,Nc1nc2[nH+]cc(C(=O)[O-])nc2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc2ncc(C(=O)[O-])[nH+]c2c(N)[nH+]1,Nc1[nH+]c(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)O)nc12,Nc1nc(N)c2[nH+]c(C(=O)O)cnc2n1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])[nH+]c12,Nc1nc([NH3+])c2nc(C(=O)O)cnc2n1,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2[nH+]1,Nc1nc(N)c2[nH+]c(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2[nH+]1,Nc1nc(N)c2nc(C(=O)O)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2[nH+]1,Nc1[nH+]c([NH3+])nc2ncc(C(=O)[O-])nc12	Nc1nc(N)c2nc(C(=O)O)cnc2n1,Nc1nc2ncc(C(=O)[O-])nc2c(N)[nH+]1,Nc1nc(N)c2nc(C(=O)[O-])c[nH+]c2n1,Nc1nc(N)c2nc(C(=O)[O-])cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(C(=O)[O-])nc12,Nc1nc(N)c2[nH+]c(C(=O)[O-])cnc2n1,Nc1nc([NH3+])c2nc(C(=O)[O-])cnc2n1	mol8124	Nc1nc(N)c2nc(C(=O)O)cnc2n1
5.7	IUPAC digitized pKa	1	0	Nc1nc2c(c(N)[nH+]1)N(C(=O)CCl)CCN2,Nc1nc([NH3+])c2c(n1)NCCN2C(=O)CCl,Nc1nc(N)c2c([nH+]1)NCCN2C(=O)CCl,Nc1nc([NH3+])nc2c1N(C(=O)CCl)CCN2,Nc1nc(N)c2c(n1)[NH2+]CCN2C(=O)CCl	Nc1nc(N)c2c(n1)NCCN2C(=O)CCl	mol8125	Nc1nc(N)c2c(n1)NCCN2C(=O)CCl
4.1	IUPAC digitized pKa	1	0	CC(C)Oc1nc([NH3+])nc2nc(N)c(C#N)nc12,CC(C)Oc1nc(N)[nH+]c2nc(N)c(C#N)nc12,CC(C)Oc1nc(N)nc2nc(N)c(C#N)[nH+]c12,CC(C)Oc1[nH+]c(N)nc2nc(N)c(C#N)nc12,CC(C)Oc1nc(N)nc2nc([NH3+])c(C#N)nc12,CC(C)Oc1nc(N)nc2[nH+]c(N)c(C#N)nc12	CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12	mol8126	CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12
6.14	IUPAC digitized pKa	1	0	COC1=Nc2c([NH3+])nc(N)nc2NC1,COC1=[NH+]c2c(N)nc(N)nc2NC1,COC1=Nc2c(nc(N)[nH+]c2N)NC1,COC1=Nc2c(N)nc(N)nc2[NH2+]C1,COC1=Nc2c(N)nc(N)[nH+]c2NC1,COC1=Nc2c(N)nc([NH3+])nc2NC1	COC1=Nc2c(N)nc(N)nc2NC1	mol8127	COC1=Nc2c(N)nc(N)nc2NC1
4.49	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH]c(=O)cnc2[nH+]1,Nc1nc2ncc(=O)[nH]c2c(N)[nH+]1,Nc1nc(N)c2[nH]c(=O)c[nH+]c2n1,Nc1nc([NH3+])nc2ncc(=O)[nH]c12,Nc1nc([NH3+])c2[nH]c(=O)cnc2n1	Nc1nc(N)c2[nH]c(=O)cnc2n1	mol8128	Nc1nc(N)c2[nH]c(=O)cnc2n1
7.1	IUPAC digitized pKa	0	-1	Nc1nc(N)c2[nH]c(=O)cnc2n1	Nc1nc(N)c2[n-]c(=O)cnc2n1	mol8128	Nc1nc(N)c2[nH]c(=O)cnc2n1
2.74	IUPAC digitized pKa	1	0	Nc1nc(N)c2ncc(=O)[nH]c2[nH+]1,Nc1nc2[nH]c(=O)cnc2c(N)[nH+]1,Nc1nc([NH3+])c2ncc(=O)[nH]c2n1,Nc1nc([NH3+])nc2[nH]c(=O)cnc12,Nc1nc(N)c2[nH+]cc(=O)[nH]c2n1	Nc1nc(N)c2ncc(=O)[nH]c2n1	mol8129	Nc1nc(N)c2ncc(=O)[nH]c2n1
7.89	IUPAC digitized pKa	0	-1	Nc1nc(N)c2ncc(=O)[nH]c2n1	Nc1nc(N)c2ncc(=O)[n-]c2n1	mol8129	Nc1nc(N)c2ncc(=O)[nH]c2n1
5.76	IUPAC digitized pKa	1	0	Nc1nc2c(c(N)[nH+]1)N(C=O)CCN2,Nc1nc(N)c2c(n1)[NH2+]CCN2C=O,Nc1nc(N)c2c([nH+]1)NCCN2C=O,Nc1nc([NH3+])nc2c1N(C=O)CCN2,Nc1nc([NH3+])c2c(n1)NCCN2C=O	Nc1nc(N)c2c(n1)NCCN2C=O	mol8130	Nc1nc(N)c2c(n1)NCCN2C=O
5.51	IUPAC digitized pKa	1	0	COc1cnc2[nH+]c(N)nc(N)c2n1,COc1cnc2nc(N)nc(N)c2[nH+]1,COc1cnc2nc([NH3+])nc(N)c2n1,COc1cnc2nc(N)[nH+]c(N)c2n1,COc1cnc2nc(N)nc([NH3+])c2n1,COc1c[nH+]c2nc(N)nc(N)c2n1	COc1cnc2nc(N)nc(N)c2n1	mol8131	COc1cnc2nc(N)nc(N)c2n1
6.71	IUPAC digitized pKa	1	0	Nc1nc2c(c(N)[nH+]1)NCCN2,Nc1nc([NH3+])nc2c1NCCN2,Nc1nc(N)c2c([nH+]1)NCCN2,Nc1nc(N)c2c(n1)NCC[NH2+]2,Nc1nc([NH3+])c2c(n1)NCCN2,Nc1nc(N)c2c(n1)[NH2+]CCN2	Nc1nc(N)c2c(n1)NCCN2	mol8132	Nc1nc(N)c2c(n1)NCCN2
6.71000003814697	QSARToolbox	1	0	Nc1nc2c(c(N)[nH+]1)NCCN2,Nc1nc([NH3+])nc2c1NCCN2,Nc1nc(N)c2c([nH+]1)NCCN2,Nc1nc(N)c2c(n1)NCC[NH2+]2,Nc1nc([NH3+])c2c(n1)NCCN2,Nc1nc(N)c2c(n1)[NH2+]CCN2	Nc1nc(N)c2c(n1)NCCN2	mol8132	Nc1nc(N)c2c(n1)NCCN2
5.34	IUPAC digitized pKa	1	0	Nc1nc(N)c2c([nH+]1)NCC(=O)N2,Nc1nc([NH3+])nc2c1NC(=O)CN2,Nc1nc(N)c2c(n1)[NH2+]CC(=O)N2,Nc1nc([NH3+])c2c(n1)NCC(=O)N2,Nc1nc2c(c(N)[nH+]1)NC(=O)CN2	Nc1nc(N)c2c(n1)NCC(=O)N2	mol8133	Nc1nc(N)c2c(n1)NCC(=O)N2
5.77	IUPAC digitized pKa	1	0	COc1cc(C(=O)N2CCNc3nc(N)[nH+]c(N)c32)cc(OC)c1OC,COc1cc(C(=O)N2CCNc3nc([NH3+])nc(N)c32)cc(OC)c1OC,COc1cc(C(=O)N2CC[NH2+]c3nc(N)nc(N)c32)cc(OC)c1OC,COc1cc(C(=O)N2CCNc3[nH+]c(N)nc(N)c32)cc(OC)c1OC,COc1cc(C(=O)N2CCNc3nc(N)nc([NH3+])c32)cc(OC)c1OC	COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC	mol8134	COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC
3.6	IUPAC digitized pKa	0	-1	CCOc1nc(C(=O)O)nc2c1N[C@@H](OCC)[C@H](OCC)N2,CCOc1nc(C(=O)[O-])nc2c1N[C@@H](OCC)[C@H](OCC)[NH2+]2,CCOc1[nH+]c(C(=O)[O-])nc2c1N[C@@H](OCC)[C@H](OCC)N2,CCOc1nc(C(=O)[O-])nc2c1[NH2+][C@@H](OCC)[C@H](OCC)N2,CCOc1nc(C(=O)[O-])[nH+]c2c1N[C@@H](OCC)[C@H](OCC)N2	CCOc1nc(C(=O)[O-])nc2c1N[C@@H](OCC)[C@H](OCC)N2	mol8136	CCOc1nc(C(=O)O)nc2c1NC(OCC)C(OCC)N2
3.13	IUPAC digitized pKa	1	0	CCN(CC)c1ncc2nccnc2[nH+]1,CCN(CC)c1ncc2[nH+]ccnc2n1,CC[NH+](CC)c1ncc2nccnc2n1,CCN(CC)c1nc2nccnc2c[nH+]1,CCN(CC)c1ncc2ncc[nH+]c2n1	CCN(CC)c1ncc2nccnc2n1	mol8137	CCN(CC)c1ncc2nccnc2n1
6.36	IUPAC digitized pKa	1	0	C1=Nc2ncc[nH+]c2CN1,C1=Nc2[nH+]ccnc2CN1,C1=[NH+]c2nccnc2CN1	C1=Nc2nccnc2CN1	mol8138	C1=Nc2nccnc2CN1
0.56	IUPAC digitized pKa	2	1	CC1=Nc2c(O)nc(O)[nH+]c2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)[nH+]c(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(nc(O)[nH+]c2O)N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C	CC1=Nc2c(nc(O)[nH+]c2O)N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(O)nc([O-])nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c([O-])nc(O)[nH+]c2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C	mol8142	CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C
8.29	IUPAC digitized pKa	0	-1	CC1=Nc2c([O-])nc(O)[nH+]c2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc([O-])nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c(O)nc([O-])nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)nc([O-])nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c([O-])nc(O)nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C	CC1=Nc2c([O-])nc(O)nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c([O-])nc([O-])nc2[NH+](C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=Nc2c(O)nc([O-])nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C,CC1=[NH+]c2c([O-])nc([O-])nc2N(C[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H]1C	mol8142	CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C
-0.5	IUPAC digitized pKa	2	1	OCC[NH+]1CC=Nc2c(O)nc(O)[nH+]c21,OCC[NH+]1CC=Nc2c1nc(O)[nH+]c2O,OCC[NH+]1CC=[NH+]c2c(O)nc(O)nc21,OCCN1CC=[NH+]c2c1nc(O)[nH+]c2O,OCCN1CC=Nc2c(O)[nH+]c(O)[nH+]c21,OCCN1CC=[NH+]c2c(O)nc(O)[nH+]c21,[O-]c1nc(O)[nH+]c2c1[NH+]=CC[NH+]2CCO	OCC[NH+]1CC=Nc2c(O)nc(O)nc21,[O-]c1nc(O)[nH+]c2c1[NH+]=CCN2CCO,OCCN1CC=Nc2c1nc(O)[nH+]c2O,OCCN1CC=[NH+]c2c(O)nc(O)nc21,OCCN1CC=Nc2c(O)nc(O)[nH+]c21,[O-]c1nc(O)c2c(n1)[NH+](CCO)CC=[NH+]2,[O-]c1nc(O)[nH+]c2c1N=CC[NH+]2CCO,[O-]c1nc(O)nc2c1[NH+]=CC[NH+]2CCO	mol8143	OCCN1CC=Nc2c(O)nc(O)nc21
9.7	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2c1N=CCN2CCO,[O-]c1nc([O-])c2c(n1)N(CCO)CC=[NH+]2,[O-]c1nc(O)c2c(n1)N(CCO)CC=N2,[O-]c1nc([O-])c2c(n1)[NH+](CCO)CC=N2	[O-]c1nc([O-])c2c(n1)N(CCO)CC=N2	mol8143	OCCN1CC=Nc2c(O)nc(O)nc21
0.5	IUPAC digitized pKa	2	1	CC1=[NH+]c2c(O)nc(O)[nH+]c2N(CCO)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](CCO)[C@@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c(nc(O)[nH+]c2O)N(CCO)[C@@H]1C,CC1=Nc2c(O)[nH+]c(O)[nH+]c2N(CCO)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C	CC1=[NH+]c2c(O)nc(O)nc2N(CCO)[C@@H]1C,CC1=Nc2c([O-])nc(O)[nH+]c2[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c(O)nc([O-])nc2[NH+](CCO)[C@@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2N(CCO)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(CCO)[C@@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)nc2[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2N(CCO)[C@@H]1C	mol8144	CC1=Nc2c(O)nc(O)nc2N(CCO)C1C
9.35	IUPAC digitized pKa	-2	-3	CC1=Nc2c([O-])nc([O-])nc2N(CCO)[C@@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(CC[O-])[C@@H]1C	mol8144	CC1=Nc2c(O)nc(O)nc2N(CCO)C1C
-0.13	IUPAC digitized pKa	1	0	OCC[NH+]1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,OCCN1c2[nH+]c(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,[O-]c1nc(O)nc2c1[NH+]=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,[O-]c1nc(O)c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)[nH+]c2c1[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,OCCN1c2nc(O)[nH+]c(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,OCCN1c2nc(O)nc(O)c2[NH+]=C(c2ccccc2)[C@@H]1c1ccccc1,[O-]c1nc(O)[nH+]c2c1N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO	[O-]c1nc([O-])c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)nc2c1N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,[O-]c1nc(O)nc2c1[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc(O)c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)[nH+]c2c1N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc(O)c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2	mol8145	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1
7.89	IUPAC digitized pKa	0	-1	[O-]c1nc([O-])c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)nc2c1N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,[O-]c1nc(O)nc2c1[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc(O)c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)[nH+]c2c1N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc(O)c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2	[O-]c1nc([O-])c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=[NH+]2,[O-]c1nc(O)nc2c1N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc([O-])c2c(n1)[NH+](CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2,[O-]c1nc(O)c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2	mol8145	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1
0.72	IUPAC digitized pKa	2	1	CC(C)C1=[NH+]c2c(nc(O)[nH+]c2O)N(C)[C@H]1C(C)C,CC(C)C1=Nc2c(O)nc(O)[nH+]c2[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c(nc(O)[nH+]c2O)[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c(O)[nH+]c(O)[nH+]c2N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c(O)nc(O)[nH+]c2N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c(O)nc(O)nc2[NH+](C)[C@H]1C(C)C	CC(C)C1=[NH+]c2c([O-])nc(O)[nH+]c2N(C)[C@H]1C(C)C,CC(C)C1=Nc2c(O)nc(O)nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c([O-])nc(O)[nH+]c2[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c(O)nc(O)[nH+]c2N(C)[C@H]1C(C)C,CC(C)C1=Nc2c(nc(O)[nH+]c2O)N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c([O-])nc(O)nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c(O)nc([O-])nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c(O)nc(O)nc2N(C)[C@H]1C(C)C	mol8146	CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C
8.98	IUPAC digitized pKa	0	-1	CC(C)C1=Nc2c(O)nc(O)nc2N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c([O-])nc(O)nc2N(C)[C@H]1C(C)C,CC(C)C1=Nc2c([O-])nc(O)nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c([O-])nc(O)[nH+]c2N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c(O)nc([O-])nc2N(C)[C@H]1C(C)C,CC(C)C1=Nc2c(O)nc([O-])nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c([O-])nc([O-])nc2[NH+](C)[C@H]1C(C)C	CC(C)C1=Nc2c(O)nc([O-])nc2N(C)[C@H]1C(C)C,CC(C)C1=Nc2c([O-])nc([O-])nc2[NH+](C)[C@H]1C(C)C,CC(C)C1=Nc2c([O-])nc(O)nc2N(C)[C@H]1C(C)C,CC(C)C1=[NH+]c2c([O-])nc([O-])nc2N(C)[C@H]1C(C)C	mol8146	CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C
-0.1	IUPAC digitized pKa	2	1	C[NH+]1CC=[NH+]c2c([O-])nc(O)[nH+]c21,CN1CC=[NH+]c2c(O)nc(O)[nH+]c21,C[NH+]1CC=[NH+]c2c(O)nc(O)nc21,C[NH+]1CC=Nc2c1nc(O)[nH+]c2O,C[NH+]1CC=Nc2c(O)nc(O)[nH+]c21,CN1CC=[NH+]c2c1nc(O)[nH+]c2O,CN1CC=Nc2c(O)[nH+]c(O)[nH+]c21	C[NH+]1CC=[NH+]c2c(O)nc([O-])nc21,C[NH+]1CC=[NH+]c2c([O-])nc(O)nc21,CN1CC=Nc2c(O)nc(O)[nH+]c21,CN1CC=[NH+]c2c(O)nc(O)nc21,CN1CC=[NH+]c2c([O-])nc(O)[nH+]c21,CN1CC=Nc2c1nc(O)[nH+]c2O,C[NH+]1CC=Nc2c([O-])nc(O)[nH+]c21,C[NH+]1CC=Nc2c(O)nc(O)nc21	mol8147	CN1CC=Nc2c(O)nc(O)nc21
9.89	IUPAC digitized pKa	-1	-2	C[NH+]1CC=Nc2c([O-])nc([O-])nc21,CN1CC=Nc2c([O-])nc(O)nc21,CN1CC=[NH+]c2c([O-])nc([O-])nc21,CN1CC=Nc2c(O)nc([O-])nc21	CN1CC=Nc2c([O-])nc([O-])nc21	mol8147	CN1CC=Nc2c(O)nc(O)nc21
0.36	IUPAC digitized pKa	1	0	CN1c2[nH+]c(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc(O)[nH+]c(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc(O)nc([O-])c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc([O-])nc(O)c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2[nH+]c(O)nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc(O)nc(O)c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2[nH+]c(O)nc([O-])c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1	C[NH+]1c2nc([O-])nc([O-])c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc(O)nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc([O-])nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc(O)nc([O-])c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc([O-])nc(O)c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2[nH+]c(O)nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1	mol8148	CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1
9.69	IUPAC digitized pKa	-1	-2	CN1c2nc([O-])nc([O-])c2[NH+]=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc(O)nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1,C[NH+]1c2nc([O-])nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1,CN1c2nc([O-])nc(O)c2N=C(c2ccccc2)[C@H]1c1ccccc1	CN1c2nc([O-])nc([O-])c2N=C(c2ccccc2)[C@H]1c1ccccc1	mol8148	CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1
0.85	IUPAC digitized pKa	2	1	CC1=Nc2c(O)nc(O)[nH+]c2[NH+](C)[C@@H]1C,CC1=Nc2c(O)[nH+]c(O)[nH+]c2N(C)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)[nH+]c2N(C)[C@@H]1C,CC1=[NH+]c2c(nc(O)[nH+]c2O)N(C)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)[NH+](C)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](C)[C@@H]1C	CC1=[NH+]c2c(O)nc([O-])nc2[NH+](C)[C@@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](C)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2N(C)[C@@H]1C,CC1=Nc2c([O-])nc(O)[nH+]c2[NH+](C)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)nc2[NH+](C)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2N(C)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(C)[C@@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2N(C)[C@@H]1C	mol8152	CC1=Nc2c(O)nc(O)nc2N(C)C1C
9.9	IUPAC digitized pKa	-1	-2	CC1=Nc2c([O-])nc([O-])nc2[NH+](C)[C@@H]1C,CC1=[NH+]c2c([O-])nc([O-])nc2N(C)[C@@H]1C,CC1=Nc2c(O)nc([O-])nc2N(C)[C@@H]1C,CC1=Nc2c([O-])nc(O)nc2N(C)[C@@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(C)[C@@H]1C	mol8152	CC1=Nc2c(O)nc(O)nc2N(C)C1C
6.71	IUPAC digitized pKa	1	0	CC1=Nc2nc(C)c(C)[nH+]c2[C@@](C)(O)N1,CC1=[NH+]c2nc(C)c(C)nc2[C@@](C)(O)N1,CC1=Nc2[nH+]c(C)c(C)nc2[C@@](C)(O)N1	CC1=Nc2nc(C)c(C)nc2[C@@](C)(O)N1	mol8153	CC1=Nc2nc(C)c(C)nc2C(C)(O)N1
7.81	IUPAC digitized pKa	1	0	Cc1nc2c(OC(C)C)[nH+]c(=N)nc-2n(C)c1C,Cc1nc2c(OC(C)C)nc(=N)[nH+]c-2n(C)c1C,Cc1nc2c(OC(C)C)nc(=[NH2+])nc-2n(C)c1C,Cc1[nH+]c2c(OC(C)C)nc(=N)nc-2n(C)c1C	Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C	mol8154	Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C
8.28	IUPAC digitized pKa	1	0	Cn1cncc2ncc(=[NH2+])nc1-2,Cn1c[nH+]cc2ncc(=N)nc1-2,Cn1cncc2[nH+]cc(=N)nc1-2,Cn1cncc2ncc(=N)[nH+]c1-2	Cn1cncc2ncc(=N)nc1-2	mol8156	Cn1cncc2ncc(=N)nc1-2
8.33	AttenGpKa training set	1	0	Cn1cncc2ncc(=[NH2+])nc1-2,Cn1c[nH+]cc2ncc(=N)nc1-2,Cn1cncc2[nH+]cc(=N)nc1-2,Cn1cncc2ncc(=N)[nH+]c1-2	Cn1cncc2ncc(=N)nc1-2	mol8156	Cn1cncc2ncc(=N)nc1-2
6.77	IUPAC digitized pKa	1	0	Cn1c[nH+]c2nc(=N)cnc-2c1,Cn1cnc2nc(=N)c[nH+]c-2c1,Cn1cnc2[nH+]c(=N)cnc-2c1,Cn1cnc2nc(=[NH2+])cnc-2c1	Cn1cnc2nc(=N)cnc-2c1	mol8157	Cn1cnc2nc(=N)cnc-2c1
6.82	AttenGpKa training set	1	0	Cn1c[nH+]c2nc(=N)cnc-2c1,Cn1cnc2nc(=N)c[nH+]c-2c1,Cn1cnc2[nH+]c(=N)cnc-2c1,Cn1cnc2nc(=[NH2+])cnc-2c1	Cn1cnc2nc(=N)cnc-2c1	mol8157	Cn1cnc2nc(=N)cnc-2c1
7.26	IUPAC digitized pKa	1	0	CC1=[NH+]c2nccnc2CN1,CC1=Nc2[nH+]ccnc2CN1,CC1=Nc2ncc[nH+]c2CN1	CC1=Nc2nccnc2CN1	mol8158	CC1=Nc2nccnc2CN1
6.66	IUPAC digitized pKa	1	0	Cc1c[nH+]c2c(n1)CNC=N2,Cc1cnc2c([nH+]1)CNC=N2,Cc1cnc2c(n1)CNC=[NH+]2	Cc1cnc2c(n1)CNC=N2	mol8159	Cc1cnc2c(n1)CNC=N2
4.96	IUPAC digitized pKa	1	0	CSC1=Nc2[nH+]ccnc2CN1,CSC1=[NH+]c2nccnc2CN1,CSC1=Nc2ncc[nH+]c2CN1	CSC1=Nc2nccnc2CN1	mol8160	CSC1=Nc2nccnc2CN1
5.01	AttenGpKa training set	1	0	CSC1=Nc2[nH+]ccnc2CN1,CSC1=[NH+]c2nccnc2CN1,CSC1=Nc2ncc[nH+]c2CN1	CSC1=Nc2nccnc2CN1	mol8160	CSC1=Nc2nccnc2CN1
2.15	IUPAC digitized pKa	1	0	CNc1nc(O)c2[nH+]c(C)c([O-])nc2[nH+]1,CNc1[nH+]c(O)c2nc(C)c([O-])nc2[nH+]1,C[NH2+]c1nc2nc([O-])c(C)nc2c(O)[nH+]1,C[NH2+]c1nc([O-])c2[nH+]c(C)c(O)nc2n1,CNc1nc2nc([O-])c(C)[nH+]c2c(O)[nH+]1,CNc1nc2nc(O)c(C)nc2c(O)[nH+]1,C[NH2+]c1nc([O-])c2nc(C)c(O)[nH+]c2n1,C[NH2+]c1nc(O)c2nc(C)c(O)nc2n1,CNc1nc(O)c2[nH+]c(C)c(O)nc2n1,CNc1nc(O)c2nc(C)c(O)nc2[nH+]1,C[NH2+]c1nc(O)c2nc(C)c([O-])nc2[nH+]1,C[NH2+]c1nc(O)c2[nH+]c(C)c([O-])nc2n1,CNc1nc([O-])c2nc(C)c(O)[nH+]c2[nH+]1,C[NH2+]c1nc([O-])c2nc(C)c(O)nc2[nH+]1,CNc1nc([O-])c2[nH+]c(C)c(O)[nH+]c2n1,CNc1nc([O-])c2[nH+]c(C)c(O)nc2[nH+]1,CNc1nc(O)c2nc(C)c(O)[nH+]c2n1,C[NH2+]c1nc([O-])c2[nH+]c(C)c([O-])nc2[nH+]1	CNc1nc([O-])c2nc(C)c(O)[nH+]c2n1,CNc1nc([O-])c2[nH+]c(C)c([O-])nc2[nH+]1,C[NH2+]c1nc([O-])c2nc(C)c(O)nc2n1,CNc1nc(O)c2nc(C)c(O)nc2n1,C[NH2+]c1nc(O)c2nc(C)c([O-])nc2n1,CNc1nc([O-])c2nc(C)c(O)nc2[nH+]1,C[NH2+]c1nc([O-])c2[nH+]c(C)c([O-])nc2n1,CNc1nc([O-])c2[nH+]c(C)c(O)nc2n1,CNc1nc(O)c2nc(C)c([O-])nc2[nH+]1,CNc1nc2nc([O-])c(C)nc2c(O)[nH+]1,CNc1nc(O)c2[nH+]c(C)c([O-])nc2n1,C[NH2+]c1nc([O-])c2nc(C)c([O-])nc2[nH+]1	mol8161	CNc1nc(O)c2nc(C)c(O)nc2n1
7.75	IUPAC digitized pKa	0	-1	CNc1nc([O-])c2nc(C)c(O)[nH+]c2n1,CNc1nc([O-])c2[nH+]c(C)c([O-])nc2[nH+]1,C[NH2+]c1nc([O-])c2nc(C)c(O)nc2n1,CNc1nc(O)c2nc(C)c(O)nc2n1,C[NH2+]c1nc(O)c2nc(C)c([O-])nc2n1,CNc1nc([O-])c2nc(C)c(O)nc2[nH+]1,C[NH2+]c1nc([O-])c2[nH+]c(C)c([O-])nc2n1,CNc1nc([O-])c2[nH+]c(C)c(O)nc2n1,CNc1nc(O)c2nc(C)c([O-])nc2[nH+]1,CNc1nc2nc([O-])c(C)nc2c(O)[nH+]1,CNc1nc(O)c2[nH+]c(C)c([O-])nc2n1,C[NH2+]c1nc([O-])c2nc(C)c([O-])nc2[nH+]1	C[NH2+]c1nc([O-])c2nc(C)c([O-])nc2n1,CNc1nc(O)c2nc(C)c([O-])nc2n1,CNc1nc([O-])c2nc(C)c([O-])nc2[nH+]1,CNc1nc([O-])c2nc(C)c(O)nc2n1,CNc1nc([O-])c2[nH+]c(C)c([O-])nc2n1	mol8161	CNc1nc(O)c2nc(C)c(O)nc2n1
9.94	IUPAC digitized pKa	-1	-2	C[NH2+]c1nc([O-])c2nc(C)c([O-])nc2n1,CNc1nc(O)c2nc(C)c([O-])nc2n1,CNc1nc([O-])c2nc(C)c([O-])nc2[nH+]1,CNc1nc([O-])c2nc(C)c(O)nc2n1,CNc1nc([O-])c2[nH+]c(C)c([O-])nc2n1	CNc1nc([O-])c2nc(C)c([O-])nc2n1	mol8161	CNc1nc(O)c2nc(C)c(O)nc2n1
0.74	IUPAC digitized pKa	2	1	Sc1nc2nc[nH+]cc2[nH+]c1S,Sc1nc2cnc[nH+]c2[nH+]c1S,[S-]c1nc2c[nH+]c[nH+]c2[nH+]c1S,Sc1[nH+]c2cncnc2[nH+]c1S,Sc1nc2c[nH+]c[nH+]c2nc1S,[S-]c1nc2[nH+]c[nH+]cc2[nH+]c1S,Sc1nc2c[nH+]cnc2[nH+]c1S,Sc1nc2[nH+]cncc2[nH+]c1S	[S-]c1nc2cnc[nH+]c2[nH+]c1S,[S-]c1nc2[nH+]c[nH+]cc2nc1S,[S-]c1nc2nc[nH+]cc2[nH+]c1S,[S-]c1nc2c[nH+]cnc2[nH+]c1S,Sc1nc2cncnc2[nH+]c1S,Sc1nc2ncncc2[nH+]c1S,Sc1nc2cnc[nH+]c2nc1S,Sc1nc2c[nH+]cnc2nc1S,[S-]c1nc2[nH+]cncc2[nH+]c1S,[S-]c1nc2c[nH+]c[nH+]c2nc1S	mol8162	Sc1nc2cncnc2nc1S
5.21	IUPAC digitized pKa	-1	-2	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	[S-]c1nc2cncnc2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
8.14	IUPAC digitized pKa	0	-1	[S-]c1nc2c[nH+]cnc2nc1S,Sc1nc2cncnc2nc1S,[S-]c1nc2c[nH+]c[nH+]c2nc1[S-],[S-]c1nc2[nH+]cncc2nc1S,[S-]c1nc2cnc[nH+]c2nc1S,[S-]c1nc2cncnc2[nH+]c1S,[S-]c1nc2ncncc2[nH+]c1S,[S-]c1nc2nc[nH+]cc2nc1S	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
5.16	AttenGpKa training set	-1	-2	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	[S-]c1nc2cncnc2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
8.01	AttenGpKa training set	0	-1	[S-]c1nc2c[nH+]cnc2nc1S,Sc1nc2cncnc2nc1S,[S-]c1nc2c[nH+]c[nH+]c2nc1[S-],[S-]c1nc2[nH+]cncc2nc1S,[S-]c1nc2cnc[nH+]c2nc1S,[S-]c1nc2cncnc2[nH+]c1S,[S-]c1nc2ncncc2[nH+]c1S,[S-]c1nc2nc[nH+]cc2nc1S	[S-]c1nc2cncnc2nc1S,[S-]c1nc2ncncc2nc1S,[S-]c1nc2c[nH+]cnc2nc1[S-],[S-]c1nc2cnc[nH+]c2nc1[S-]	mol8162	Sc1nc2cncnc2nc1S
2.62	IUPAC digitized pKa	1	0	Cc1nc2c[nH+]c(N(C)C)nc2n(C)c1=O,Cc1[nH+]c2cnc(N(C)C)nc2n(C)c1=O,Cc1nc2cnc(N(C)C)[nH+]c2n(C)c1=O,Cc1nc2cnc([NH+](C)C)nc2n(C)c1=O	Cc1nc2cnc(N(C)C)nc2n(C)c1=O	mol8163	Cc1nc2cnc(N(C)C)nc2n(C)c1=O
2.42	IUPAC digitized pKa	2	1	Cc1nc2c([NH+](C)C)[nH+]cnc2n(C)c1=O,Cc1nc2c(N(C)C)[nH+]c[nH+]c2n(C)c1=O,Cc1[nH+]c2c(N(C)C)nc[nH+]c2n(C)c1=O,Cc1[nH+]c2c(N(C)C)[nH+]cnc2n(C)c1=O,Cc1[nH+]c2c([NH+](C)C)ncnc2n(C)c1=O,Cc1nc2c([NH+](C)C)nc[nH+]c2n(C)c1=O	Cc1nc2c(N(C)C)[nH+]cnc2n(C)c1=O,Cc1nc2c([NH+](C)C)ncnc2n(C)c1=O,Cc1nc2c(N(C)C)nc[nH+]c2n(C)c1=O,Cc1[nH+]c2c(N(C)C)ncnc2n(C)c1=O	mol8164	Cc1nc2c(N(C)C)ncnc2n(C)c1=O
2.1	IUPAC digitized pKa	1	0	CN(C)c1nc[nH+]c2c1ncc(=O)n2C,Cn1c(=O)cnc2c([NH+](C)C)ncnc21,CN(C)c1[nH+]cnc2c1ncc(=O)n2C,CN(C)c1ncnc2c1[nH+]cc(=O)n2C	CN(C)c1ncnc2c1ncc(=O)n2C	mol8169	CN(C)c1ncnc2c1ncc(=O)n2C
2.04	IUPAC digitized pKa	1	0	Cc1nc2c(N(C)C)nc[nH+]c2n(-c2ccccn2)c1=O,Cc1nc2c(N(C)C)ncnc2n(-c2cccc[nH+]2)c1=O,Cc1nc2c(N(C)C)[nH+]cnc2n(-c2ccccn2)c1=O,Cc1nc2c([NH+](C)C)ncnc2n(-c2ccccn2)c1=O,Cc1[nH+]c2c(N(C)C)ncnc2n(-c2ccccn2)c1=O	Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O	mol8171	Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O
3.28	IUPAC digitized pKa	1	0	Cc1nc2c([NH+](C)C)nc(=O)n(C)c2nc1C,Cc1nc2c([nH+]c1C)c(N(C)C)nc(=O)n2C,Cc1nc2c(N(C)C)nc(=O)n(C)c2[nH+]c1C,Cc1nc2c(N(C)C)[nH+]c(=O)n(C)c2nc1C	Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C	mol8172	Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C
2.02	IUPAC digitized pKa	1	0	C[NH+](C)c1ncc2ncc([O-])nc2[nH+]1,CN(C)c1ncc2[nH+]cc(O)nc2n1,CN(C)c1ncc2ncc(O)nc2[nH+]1,C[NH+](C)c1nc2nc([O-])cnc2c[nH+]1,CN(C)c1ncc2[nH+]cc([O-])nc2[nH+]1,CN(C)c1ncc2ncc(O)[nH+]c2n1,C[NH+](C)c1ncc2[nH+]cc([O-])nc2n1,C[NH+](C)c1ncc2ncc(O)nc2n1,CN(C)c1[nH+]cc2ncc([O-])nc2[nH+]1,CN(C)c1nc2nc(O)cnc2c[nH+]1,CN(C)c1nc2nc([O-])c[nH+]c2c[nH+]1	CN(C)c1ncc2ncc(O)nc2n1,CN(C)c1ncc2[nH+]cc([O-])nc2n1,CN(C)c1nc2nc([O-])cnc2c[nH+]1,CN(C)c1ncc2ncc([O-])nc2[nH+]1,C[NH+](C)c1ncc2ncc([O-])nc2n1	mol8174	CN(C)c1ncc2ncc(O)nc2n1
7.97	IUPAC digitized pKa	0	-1	CN(C)c1ncc2ncc(O)nc2n1,CN(C)c1ncc2[nH+]cc([O-])nc2n1,CN(C)c1nc2nc([O-])cnc2c[nH+]1,CN(C)c1ncc2ncc([O-])nc2[nH+]1,C[NH+](C)c1ncc2ncc([O-])nc2n1	CN(C)c1ncc2ncc([O-])nc2n1	mol8174	CN(C)c1ncc2ncc(O)nc2n1
2.72	IUPAC digitized pKa	1	0	CN(C)c1nc(O)[nH+]c2nccnc12,C[NH+](C)c1nc(O)nc2nccnc12,CN(C)c1nc(O)nc2[nH+]ccnc12,CN(C)c1nc(O)nc2ncc[nH+]c12,C[NH+](C)c1nc([O-])nc2[nH+]ccnc12,C[NH+](C)c1nc([O-])nc2ncc[nH+]c12,CN(C)c1nc([O-])nc2[nH+]cc[nH+]c12,CN(C)c1[nH+]c(O)nc2nccnc12	C[NH+](C)c1nc([O-])nc2nccnc12,CN(C)c1nc(O)nc2nccnc12,CN(C)c1nc([O-])nc2[nH+]ccnc12,CN(C)c1nc([O-])nc2ncc[nH+]c12	mol8175	CN(C)c1nc(O)nc2nccnc12
10.43	IUPAC digitized pKa	0	-1	C[NH+](C)c1nc([O-])nc2nccnc12,CN(C)c1nc(O)nc2nccnc12,CN(C)c1nc([O-])nc2[nH+]ccnc12,CN(C)c1nc([O-])nc2ncc[nH+]c12	CN(C)c1nc([O-])nc2nccnc12	mol8175	CN(C)c1nc(O)nc2nccnc12
3.85	IUPAC digitized pKa	1	0	C[NH+](C)c1[nH+]cnc2ncc([O-])nc12,CN(C)c1[nH+]cnc2ncc(O)nc12,CN(C)c1ncnc2[nH+]cc(O)nc12,C[NH+](C)c1ncnc2[nH+]cc([O-])nc12,CN(C)c1nc[nH+]c2ncc(O)nc12,CN(C)c1[nH+]cnc2[nH+]cc([O-])nc12,CN(C)c1nc[nH+]c2[nH+]cc([O-])nc12,CN(C)c1[nH+]c[nH+]c2ncc([O-])nc12,C[NH+](C)c1nc[nH+]c2ncc([O-])nc12,CN(C)c1ncnc2ncc(O)[nH+]c12,C[NH+](C)c1ncnc2ncc(O)nc12	CN(C)c1nc[nH+]c2ncc([O-])nc12,C[NH+](C)c1ncnc2ncc([O-])nc12,CN(C)c1ncnc2[nH+]cc([O-])nc12,CN(C)c1[nH+]cnc2ncc([O-])nc12,CN(C)c1ncnc2ncc(O)nc12	mol8176	CN(C)c1ncnc2ncc(O)nc12
2.18	IUPAC digitized pKa	1	0	CN(C)c1nc[nH+]c2nc([O-])c[nH+]c12,CN(C)c1ncnc2[nH+]c(O)cnc12,CN(C)c1[nH+]cnc2nc(O)cnc12,C[NH+](C)c1[nH+]cnc2nc([O-])cnc12,C[NH+](C)c1nc[nH+]c2nc([O-])cnc12,C[NH+](C)c1ncnc2nc(O)cnc12,CN(C)c1nc[nH+]c2nc(O)cnc12,CN(C)c1[nH+]c[nH+]c2nc([O-])cnc12,C[NH+](C)c1ncnc2nc([O-])c[nH+]c12,CN(C)c1ncnc2nc(O)c[nH+]c12,CN(C)c1[nH+]cnc2nc([O-])c[nH+]c12	CN(C)c1[nH+]cnc2nc([O-])cnc12,CN(C)c1ncnc2nc(O)cnc12,CN(C)c1nc[nH+]c2nc([O-])cnc12,CN(C)c1ncnc2nc([O-])c[nH+]c12,C[NH+](C)c1ncnc2nc([O-])cnc12	mol8177	CN(C)c1ncnc2nc(O)cnc12
7.5	IUPAC digitized pKa	0	-1	CN(C)c1[nH+]cnc2nc([O-])cnc12,CN(C)c1ncnc2nc(O)cnc12,CN(C)c1nc[nH+]c2nc([O-])cnc12,CN(C)c1ncnc2nc([O-])c[nH+]c12,C[NH+](C)c1ncnc2nc([O-])cnc12	CN(C)c1ncnc2nc([O-])cnc12	mol8177	CN(C)c1ncnc2nc(O)cnc12
2.24	IUPAC digitized pKa	1	0	CSc1nc2nc([O-])c[nH+]c2c(N(C)C)[nH+]1,CSc1nc(N(C)C)c2ncc(O)nc2[nH+]1,CSc1nc(N(C)C)c2ncc(O)[nH+]c2n1,CSc1nc([NH+](C)C)c2ncc(O)nc2n1,CSc1nc2nc([O-])cnc2c([NH+](C)C)[nH+]1,CSc1nc([NH+](C)C)c2[nH+]cc([O-])nc2n1,CSc1[nH+]c(N(C)C)c2ncc([O-])nc2[nH+]1,CSc1nc2nc(O)cnc2c(N(C)C)[nH+]1,CSc1nc(N(C)C)c2[nH+]cc([O-])nc2[nH+]1,CSc1nc(N(C)C)c2[nH+]cc(O)nc2n1,CSc1nc([NH+](C)C)c2ncc([O-])nc2[nH+]1	CSc1nc(N(C)C)c2ncc([O-])nc2[nH+]1,CSc1nc2nc([O-])cnc2c(N(C)C)[nH+]1,CSc1nc(N(C)C)c2[nH+]cc([O-])nc2n1,CSc1nc(N(C)C)c2ncc(O)nc2n1,CSc1nc([NH+](C)C)c2ncc([O-])nc2n1	mol8179	CSc1nc(N(C)C)c2ncc(O)nc2n1
7.78	IUPAC digitized pKa	0	-1	CSc1nc(N(C)C)c2ncc([O-])nc2[nH+]1,CSc1nc2nc([O-])cnc2c(N(C)C)[nH+]1,CSc1nc(N(C)C)c2[nH+]cc([O-])nc2n1,CSc1nc(N(C)C)c2ncc(O)nc2n1,CSc1nc([NH+](C)C)c2ncc([O-])nc2n1	CSc1nc(N(C)C)c2ncc([O-])nc2n1	mol8179	CSc1nc(N(C)C)c2ncc(O)nc2n1
2.0	IUPAC digitized pKa	1	0	COc1c[nH+]c2c(N(C)C)ncnc2n1,COc1cnc2c(N(C)C)[nH+]cnc2n1,COc1cnc2c([NH+](C)C)ncnc2n1,COc1cnc2c(N(C)C)nc[nH+]c2n1,COc1cnc2c(N(C)C)ncnc2[nH+]1	COc1cnc2c(N(C)C)ncnc2n1	mol8180	COc1cnc2c(N(C)C)ncnc2n1
3.3	IUPAC digitized pKa	1	0	CC1(C)CC(=O)C([C@@H]2Nc3cncnc3[NH+]=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3c[nH+]c[nH+]c3N=C2[O-])C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3c[nH+]cnc3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[NH2+]c3cncnc3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[NH2+]c3cnc[nH+]c3N=C2[O-])C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3cnc[nH+]c3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[NH2+]c3c[nH+]cnc3N=C2[O-])C(=O)C1	CC1(C)CC(=O)C([C@@H]2Nc3cnc[nH+]c3N=C2[O-])C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3c[nH+]cnc3N=C2[O-])C(=O)C1,CC1(C)CC(=O)C([C@@H]2Nc3cncnc3N=C2O)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[NH2+]c3cncnc3N=C2[O-])C(=O)C1	mol8181	CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1
2.14	IUPAC digitized pKa	1	0	Cc1nc2cnc([NH+](C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,Cc1nc2c[nH+]c(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,Cc1[nH+]c2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,Cc1nc2cnc(N(C)C)[nH+]c2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O	Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O	mol8182	Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O
1.99	IUPAC digitized pKa	1	0	Cc1nc2cnc([NH+](C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,Cc1nc2c[nH+]c(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,Cc1nc2cnc(N(C)C)[nH+]c2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,Cc1[nH+]c2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O	Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O	mol8183	Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O
3.62	IUPAC digitized pKa	1	0	CCOC(=O)N1C[NH+]=Cc2nccnc21,CCOC(=O)N1CN=Cc2ncc[nH+]c21,CCOC(=O)N1CN=Cc2[nH+]ccnc21	CCOC(=O)N1CN=Cc2nccnc21	mol8185	CCOC(=O)N1CN=Cc2nccnc21
3.11	IUPAC digitized pKa	1	0	CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2[nH+]cncc2N1,CCOC(=O)[C@H](C(C)=O)[C@H]1C=[NH+]c2ncncc2N1,CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2ncncc2[NH2+]1,CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2nc[nH+]cc2N1	CCOC(=O)[C@H](C(C)=O)[C@H]1C=Nc2ncncc2N1	mol8188	CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1
3.31	IUPAC digitized pKa	1	0	CCOC(=O)[C@H]1NCc2[nH+]ccnc2N1,CCOC(=O)[C@H]1NCc2ncc[nH+]c2N1,CCOC(=O)[C@@H]1Nc2nccnc2C[NH2+]1,CCOC(=O)[C@H]1NCc2nccnc2[NH2+]1	CCOC(=O)[C@H]1NCc2nccnc2N1	mol8189	CCOC(=O)C1NCc2nccnc2N1
-0.1	IUPAC digitized pKa	2	1	CCN1CC=Nc2c(O)[nH+]c(O)[nH+]c21,CC[NH+]1CC=Nc2c1nc(O)[nH+]c2O,CC[NH+]1CC=Nc2c(O)nc(O)[nH+]c21,CCN1CC=[NH+]c2c1nc(O)[nH+]c2O,CCN1CC=[NH+]c2c(O)nc(O)[nH+]c21,CC[NH+]1CC=[NH+]c2c(O)nc(O)nc21,CC[NH+]1CC=[NH+]c2c([O-])nc(O)[nH+]c21	CC[NH+]1CC=[NH+]c2c(O)nc([O-])nc21,CCN1CC=[NH+]c2c([O-])nc(O)[nH+]c21,CC[NH+]1CC=Nc2c(O)nc(O)nc21,CC[NH+]1CC=Nc2c([O-])nc(O)[nH+]c21,CC[NH+]1CC=[NH+]c2c([O-])nc(O)nc21,CCN1CC=Nc2c(O)nc(O)[nH+]c21,CCN1CC=[NH+]c2c(O)nc(O)nc21,CCN1CC=Nc2c1nc(O)[nH+]c2O	mol8191	CCN1CC=Nc2c(O)nc(O)nc21
10.15	IUPAC digitized pKa	-1	-2	CCN1CC=[NH+]c2c([O-])nc([O-])nc21,CCN1CC=Nc2c([O-])nc(O)nc21,CC[NH+]1CC=Nc2c([O-])nc([O-])nc21,CCN1CC=Nc2c(O)nc([O-])nc21	CCN1CC=Nc2c([O-])nc([O-])nc21	mol8191	CCN1CC=Nc2c(O)nc(O)nc21
0.9	IUPAC digitized pKa	1	0	CCN1c2[nH+]c(O)nc(O)c2N=C(C)[C@@H]1C,CC[NH+]1c2nc(O)nc(O)c2N=C(C)[C@@H]1C,CCN1c2nc(O)[nH+]c(O)c2N=C(C)[C@@H]1C,CCN1c2nc(O)nc(O)c2[NH+]=C(C)[C@@H]1C,CC[NH+]1c2[nH+]c(O)nc([O-])c2N=C(C)[C@@H]1C,CCN1c2[nH+]c(O)nc([O-])c2[NH+]=C(C)[C@@H]1C,CC[NH+]1c2nc(O)nc([O-])c2[NH+]=C(C)[C@@H]1C,CC[NH+]1c2nc([O-])nc(O)c2[NH+]=C(C)[C@@H]1C	CCN1c2nc(O)nc(O)c2N=C(C)[C@@H]1C,CC[NH+]1c2nc(O)nc([O-])c2N=C(C)[C@@H]1C,CCN1c2[nH+]c(O)nc([O-])c2N=C(C)[C@@H]1C,CC[NH+]1c2nc([O-])nc(O)c2N=C(C)[C@@H]1C,CCN1c2nc(O)nc([O-])c2[NH+]=C(C)[C@@H]1C,CCN1c2nc([O-])nc(O)c2[NH+]=C(C)[C@@H]1C,CC[NH+]1c2nc([O-])nc([O-])c2[NH+]=C(C)[C@@H]1C	mol8192	CCN1c2nc(O)nc(O)c2N=C(C)C1C
10.12	IUPAC digitized pKa	-1	-2	CC[NH+]1c2nc([O-])nc([O-])c2N=C(C)[C@@H]1C,CCN1c2nc([O-])nc([O-])c2[NH+]=C(C)[C@@H]1C,CCN1c2nc([O-])nc(O)c2N=C(C)[C@@H]1C,CCN1c2nc(O)nc([O-])c2N=C(C)[C@@H]1C	CCN1c2nc([O-])nc([O-])c2N=C(C)[C@@H]1C	mol8192	CCN1c2nc(O)nc(O)c2N=C(C)C1C
0.98	IUPAC digitized pKa	1	0	Oc1nc2c[nH+]c[nH+]c2nc1[S-],[O-]c1nc2cnc[nH+]c2[nH+]c1S,Oc1[nH+]c2cnc[nH+]c2nc1[S-],Oc1[nH+]c2c[nH+]cnc2nc1[S-],[O-]c1nc2c[nH+]cnc2[nH+]c1S,Oc1[nH+]c2cncnc2nc1S,Oc1nc2c[nH+]cnc2nc1S,Oc1nc2cnc[nH+]c2nc1S,[O-]c1nc2c[nH+]c[nH+]c2nc1S,Oc1nc2cncnc2[nH+]c1S	[O-]c1nc2c[nH+]cnc2nc1S,Oc1[nH+]c2cncnc2nc1[S-],Oc1nc2cncnc2nc1S,[O-]c1nc2c[nH+]c[nH+]c2nc1[S-],[O-]c1nc2cnc[nH+]c2nc1S,Oc1nc2c[nH+]cnc2nc1[S-],Oc1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2cncnc2[nH+]c1S	mol8200	Oc1nc2cncnc2nc1S
6.0	IUPAC digitized pKa	0	-1	[O-]c1nc2c[nH+]cnc2nc1S,Oc1[nH+]c2cncnc2nc1[S-],Oc1nc2cncnc2nc1S,[O-]c1nc2c[nH+]c[nH+]c2nc1[S-],[O-]c1nc2cnc[nH+]c2nc1S,Oc1nc2c[nH+]cnc2nc1[S-],Oc1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2cncnc2[nH+]c1S	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
9.75	IUPAC digitized pKa	-1	-2	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	[O-]c1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
5.95	AttenGpKa training set	0	-1	[O-]c1nc2c[nH+]cnc2nc1S,Oc1[nH+]c2cncnc2nc1[S-],Oc1nc2cncnc2nc1S,[O-]c1nc2c[nH+]c[nH+]c2nc1[S-],[O-]c1nc2cnc[nH+]c2nc1S,Oc1nc2c[nH+]cnc2nc1[S-],Oc1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2cncnc2[nH+]c1S	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
9.62	AttenGpKa training set	-1	-2	[O-]c1nc2cncnc2nc1S,[O-]c1nc2cnc[nH+]c2nc1[S-],[O-]c1nc2c[nH+]cnc2nc1[S-],Oc1nc2cncnc2nc1[S-]	[O-]c1nc2cncnc2nc1[S-]	mol8200	Oc1nc2cncnc2nc1S
0.76	IUPAC digitized pKa	1	0	Oc1nc2[nH+]cncc2nc1S,[O-]c1nc2[nH+]c[nH+]cc2nc1S,Oc1[nH+]c2[nH+]cncc2nc1[S-],Oc1[nH+]c2ncncc2nc1S,[O-]c1nc2[nH+]cncc2[nH+]c1S,Oc1nc2nc[nH+]cc2nc1S,[O-]c1nc2nc[nH+]cc2[nH+]c1S,Oc1nc2[nH+]c[nH+]cc2nc1[S-],Oc1nc2ncncc2[nH+]c1S,Oc1[nH+]c2nc[nH+]cc2nc1[S-]	Oc1nc2[nH+]cncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1S,[O-]c1nc2ncncc2[nH+]c1S,Oc1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2[nH+]c[nH+]cc2nc1[S-],Oc1[nH+]c2ncncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1S,Oc1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
5.64	IUPAC digitized pKa	0	-1	Oc1nc2[nH+]cncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1S,[O-]c1nc2ncncc2[nH+]c1S,Oc1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2[nH+]c[nH+]cc2nc1[S-],Oc1[nH+]c2ncncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1S,Oc1nc2ncncc2nc1S	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
9.42	IUPAC digitized pKa	-1	-2	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	[O-]c1nc2ncncc2nc1[S-]	mol8201	Oc1nc2ncncc2nc1S
5.59	AttenGpKa training set	0	-1	Oc1nc2[nH+]cncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1S,[O-]c1nc2ncncc2[nH+]c1S,Oc1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2[nH+]c[nH+]cc2nc1[S-],Oc1[nH+]c2ncncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1S,Oc1nc2ncncc2nc1S	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	mol8201	Oc1nc2ncncc2nc1S
9.28	AttenGpKa training set	-1	-2	Oc1nc2ncncc2nc1[S-],[O-]c1nc2[nH+]cncc2nc1[S-],[O-]c1nc2nc[nH+]cc2nc1[S-],[O-]c1nc2ncncc2nc1S	[O-]c1nc2ncncc2nc1[S-]	mol8201	Oc1nc2ncncc2nc1S
3.46	IUPAC digitized pKa	1	0	C[NH2+]c1nc[nH+]c2ncc([O-])nc12,CNc1nc[nH+]c2[nH+]cc([O-])nc12,CNc1ncnc2[nH+]cc(O)nc12,C[NH2+]c1[nH+]cnc2ncc([O-])nc12,CNc1[nH+]c[nH+]c2ncc([O-])nc12,C[NH2+]c1ncnc2[nH+]cc([O-])nc12,CNc1[nH+]cnc2[nH+]cc([O-])nc12,CNc1[nH+]cnc2ncc(O)nc12,C[NH2+]c1ncnc2ncc(O)nc12,CNc1nc[nH+]c2ncc(O)nc12,CNc1ncnc2ncc(O)[nH+]c12	CNc1nc[nH+]c2ncc([O-])nc12,CNc1ncnc2[nH+]cc([O-])nc12,CNc1[nH+]cnc2ncc([O-])nc12,C[NH2+]c1ncnc2ncc([O-])nc12,CNc1ncnc2ncc(O)nc12	mol8204	CNc1ncnc2ncc(O)nc12
7.64	IUPAC digitized pKa	0	-1	CNc1ncc2[nH+]cc([O-])nc2n1,CNc1ncc2ncc([O-])nc2[nH+]1,CNc1nc2nc([O-])cnc2c[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2n1,CNc1ncc2ncc(O)nc2n1	CNc1ncc2ncc([O-])nc2n1	mol8205	CNc1ncc2ncc(O)nc2n1
2.08	AttenGpKa training set	1	0	C[NH2+]c1ncc2[nH+]cc([O-])nc2n1,CNc1nc2nc([O-])c[nH+]c2c[nH+]1,CNc1[nH+]cc2ncc([O-])nc2[nH+]1,C[NH2+]c1nc2nc([O-])cnc2c[nH+]1,CNc1ncc2[nH+]cc([O-])nc2[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2[nH+]1,C[NH2+]c1ncc2ncc(O)nc2n1,CNc1ncc2ncc(O)[nH+]c2n1,CNc1ncc2[nH+]cc(O)nc2n1,CNc1nc2nc(O)cnc2c[nH+]1,CNc1ncc2ncc(O)nc2[nH+]1	CNc1ncc2[nH+]cc([O-])nc2n1,CNc1ncc2ncc([O-])nc2[nH+]1,CNc1nc2nc([O-])cnc2c[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2n1,CNc1ncc2ncc(O)nc2n1	mol8205	CNc1ncc2ncc(O)nc2n1
7.59	AttenGpKa training set	0	-1	CNc1ncc2[nH+]cc([O-])nc2n1,CNc1ncc2ncc([O-])nc2[nH+]1,CNc1nc2nc([O-])cnc2c[nH+]1,C[NH2+]c1ncc2ncc([O-])nc2n1,CNc1ncc2ncc(O)nc2n1	CNc1ncc2ncc([O-])nc2n1	mol8205	CNc1ncc2ncc(O)nc2n1
2.22	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc2nc(O)cnc12,CNc1[nH+]cnc2nc(O)cnc12,CNc1ncnc2nc(O)c[nH+]c12,C[NH2+]c1ncnc2nc([O-])c[nH+]c12,CNc1nc[nH+]c2nc(O)cnc12,CNc1[nH+]cnc2nc([O-])c[nH+]c12,C[NH2+]c1nc[nH+]c2nc([O-])cnc12,C[NH2+]c1[nH+]cnc2nc([O-])cnc12,CNc1nc[nH+]c2nc([O-])c[nH+]c12,CNc1ncnc2[nH+]c(O)cnc12,CNc1[nH+]c[nH+]c2nc([O-])cnc12	CNc1ncnc2nc(O)cnc12,CNc1ncnc2nc([O-])c[nH+]c12,CNc1nc[nH+]c2nc([O-])cnc12,C[NH2+]c1ncnc2nc([O-])cnc12,CNc1[nH+]cnc2nc([O-])cnc12	mol8206	CNc1ncnc2nc(O)cnc12
7.54	IUPAC digitized pKa	0	-1	CNc1ncnc2nc(O)cnc12,CNc1ncnc2nc([O-])c[nH+]c12,CNc1nc[nH+]c2nc([O-])cnc12,C[NH2+]c1ncnc2nc([O-])cnc12,CNc1[nH+]cnc2nc([O-])cnc12	CNc1ncnc2nc([O-])cnc12	mol8206	CNc1ncnc2nc(O)cnc12
3.08	IUPAC digitized pKa	1	0	Cc1nc2nc(NCC(C)C)[nH+]c(C)c2nc1C,Cc1nc2nc([NH2+]CC(C)C)nc(C)c2nc1C,Cc1nc2[nH+]c(NCC(C)C)nc(C)c2nc1C,Cc1nc2c(C)nc(NCC(C)C)nc2[nH+]c1C,Cc1nc2nc(NCC(C)C)nc(C)c2[nH+]c1C	Cc1nc2nc(NCC(C)C)nc(C)c2nc1C	mol8207	Cc1nc2nc(NCC(C)C)nc(C)c2nc1C
3.01	IUPAC digitized pKa	1	0	Sc1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2[nH+]cncc2n1,[S-]c1cnc2[nH+]c[nH+]cc2n1,Sc1cnc2nc[nH+]cc2n1,Sc1cnc2ncncc2[nH+]1,Sc1c[nH+]c2ncncc2n1,[S-]c1c[nH+]c2nc[nH+]cc2n1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	mol8208	Sc1cnc2ncncc2n1
5.83	IUPAC digitized pKa	0	-1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
3.06	AttenGpKa training set	0	-1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
5.78	AttenGpKa training set	0	-1	[S-]c1cnc2[nH+]cncc2n1,[S-]c1c[nH+]c2ncncc2n1,Sc1cnc2ncncc2n1,[S-]c1cnc2nc[nH+]cc2n1	[S-]c1cnc2ncncc2n1	mol8208	Sc1cnc2ncncc2n1
2.51	IUPAC digitized pKa	1	0	C[NH2+]c1cnc2cncnc2n1,CNc1cnc2c[nH+]cnc2n1,CNc1cnc2cnc[nH+]c2n1,CNc1c[nH+]c2cncnc2n1,CNc1cnc2cncnc2[nH+]1	CNc1cnc2cncnc2n1	mol8210	CNc1cnc2cncnc2n1
2.56	AttenGpKa training set	1	0	C[NH2+]c1cnc2cncnc2n1,CNc1cnc2c[nH+]cnc2n1,CNc1cnc2cnc[nH+]c2n1,CNc1c[nH+]c2cncnc2n1,CNc1cnc2cncnc2[nH+]1	CNc1cnc2cncnc2n1	mol8210	CNc1cnc2cncnc2n1
3.22	IUPAC digitized pKa	1	0	CSc1cnc2nc[nH+]cc2n1,CSc1cnc2ncncc2[nH+]1,CSc1c[nH+]c2ncncc2n1,CSc1cnc2[nH+]cncc2n1	CSc1cnc2ncncc2n1	mol8211	CSc1cnc2ncncc2n1
3.27	AttenGpKa training set	1	0	CSc1cnc2nc[nH+]cc2n1,CSc1cnc2ncncc2[nH+]1,CSc1c[nH+]c2ncncc2n1,CSc1cnc2[nH+]cncc2n1	CSc1cnc2ncncc2n1	mol8211	CSc1cnc2ncncc2n1
3.73	IUPAC digitized pKa	1	0	CCC[NH2+]c1ncc2nccnc2n1,CCCNc1nc2nccnc2c[nH+]1,CCCNc1ncc2ncc[nH+]c2n1,CCCNc1ncc2[nH+]ccnc2n1,CCCNc1ncc2nccnc2[nH+]1	CCCNc1ncc2nccnc2n1	mol8212	CCCNc1ncc2nccnc2n1
1.68	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)[nH+]c32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc([NH+](C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)[nH+]c3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3c[nH+]c(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	mol8213	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
2.56	IUPAC digitized pKa	1	0	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)[nH+]c3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2c[nH+]c3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc([NH3+])nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3c[nH+]c(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3[nH+]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	mol8214	CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
1.81	IUPAC digitized pKa	1	0	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)[nH+]c3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3c[nH+]c(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc([NH+](C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3[nH+]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2c[nH+]c3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	mol8215	CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
5.62	IUPAC digitized pKa	1	0	c1cnc2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)CNCN2,c1cnc2c(n1)CNC[NH2+]2,c1c[nH+]c2c(n1)NCNC2	c1cnc2c(n1)CNCN2	mol8216	c1cnc2c(n1)CNCN2
0.1	AttenGpKa training set	2	1	c1c[nH+]c2c(n1)[NH2+]CNC2,c1c[nH+]c2c(n1)CNC[NH2+]2,c1cnc2c(n1)C[NH2+]C[NH2+]2,c1c[nH+]c2c([nH+]1)CNCN2,c1c[nH+]c2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)NC[NH2+]C2	c1cnc2c(n1)C[NH2+]CN2,c1c[nH+]c2c(n1)CNCN2,c1cnc2c(n1)CNC[NH2+]2,c1c[nH+]c2c(n1)NCNC2	mol8216	c1cnc2c(n1)CNCN2
5.12	IUPAC digitized pKa	1	0	O[C@H]1Nc2c[nH+]cnc2N[C@@H]1O,O[C@H]1Nc2ncncc2[NH2+][C@@H]1O,O[C@H]1Nc2cncnc2[NH2+][C@@H]1O,O[C@H]1Nc2cnc[nH+]c2N[C@@H]1O	O[C@H]1Nc2cncnc2N[C@@H]1O	mol8217	OC1Nc2cncnc2NC1O
0.06	IUPAC digitized pKa	2	1	CN1CC=[NH+]c2c1[nH+]cn(C)c2=O,Cn1cnc2c(c1=O)[NH+]=CC[NH+]2C,Cn1c[nH+]c2c(c1=O)N=CC[NH+]2C	CN1CC=[NH+]c2c1ncn(C)c2=O,Cn1cnc2c(c1=O)N=CC[NH+]2C,CN1CC=Nc2c1[nH+]cn(C)c2=O	mol8221	CN1CC=Nc2c1ncn(C)c2=O
10.41	IUPAC digitized pKa	0	-1	CN1CC=Nc2c1ncn(C)c2=O	""	mol8221	CN1CC=Nc2c1ncn(C)c2=O
-0.2	IUPAC digitized pKa	2	1	Cn1c(O)[nH+]c2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c([O-])nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	mol8222	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO
8.5	IUPAC digitized pKa	0	-1	Cn1c([O-])nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c([O-])nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	Cn1c([O-])nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	mol8222	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO
-0.4	IUPAC digitized pKa	2	1	Cn1c(O)nc2c(c1=O)[NH+]=CC[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=CC[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)[NH+]=CCN2CCO	Cn1c(O)nc2c(c1=O)[NH+]=CCN2CCO,Cn1c([O-])nc2c(c1=O)[NH+]=CC[NH+]2CCO,Cn1c(O)nc2c(c1=O)N=CC[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=CCN2CCO	mol8223	Cn1c(O)nc2c(c1=O)N=CCN2CCO
10.35	IUPAC digitized pKa	-1	-2	Cn1c([O-])nc2c(c1=O)N=CCN2CCO	Cn1c([O-])nc2c(c1=O)N=CCN2CC[O-]	mol8223	Cn1c(O)nc2c(c1=O)N=CCN2CCO
0.36	IUPAC digitized pKa	1	0	CC1=[NH+]c2c(nc(O)n(C)c2=O)N(CCO)[C@@H]1C,CC1=Nc2c(nc(O)n(C)c2=O)[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c(nc([O-])n(C)c2=O)[NH+](CCO)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)N(CCO)[C@@H]1C	CC1=[NH+]c2c(nc([O-])n(C)c2=O)N(CCO)[C@@H]1C,CC1=Nc2c(nc([O-])n(C)c2=O)[NH+](CCO)[C@@H]1C,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)[C@@H]1C	mol8224	CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C
9.93	IUPAC digitized pKa	-2	-3	CC1=Nc2c(nc([O-])n(C)c2=O)N(CC[O-])[C@@H]1C	""	mol8224	CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C
0.41	IUPAC digitized pKa	2	1	CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C	CC1=Nc2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)N(CCCO)[C@@H]1C,CC1=[NH+]c2c(nc([O-])n(C)c2=O)[NH+](CCCO)[C@@H]1C	mol8225	CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C
10.12	IUPAC digitized pKa	-1	-2	CC1=Nc2c(nc([O-])n(C)c2=O)N(CCCO)[C@@H]1C	CC1=Nc2c(nc([O-])n(C)c2=O)N(CCC[O-])[C@@H]1C	mol8225	CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C
0.82	IUPAC digitized pKa	2	1	CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(C)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](C)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](C)[C@@H]1C	CC1=Nc2c([nH+]c(O)n(C)c2=O)N(C)[C@@H]1C,CC1=Nc2c(nc(O)n(C)c2=O)[NH+](C)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)N(C)[C@@H]1C,CC1=[NH+]c2c(nc([O-])n(C)c2=O)[NH+](C)[C@@H]1C	mol8226	CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C
10.34	IUPAC digitized pKa	-1	-2	CC1=Nc2c(nc([O-])n(C)c2=O)N(C)[C@@H]1C	""	mol8226	CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C
12.17	IUPAC digitized pKa	1	0	Cn1cc[nH+]c2c(=O)n(C)c(=N)nc1-2,Cn1ccnc2c(=O)n(C)c(=N)[nH+]c1-2,Cn1ccnc2c(=O)n(C)c(=[NH2+])nc1-2	Cn1ccnc2c(=O)n(C)c(=N)nc1-2	mol8229	Cn1ccnc2c(=O)n(C)c(=N)nc1-2
8.64	IUPAC digitized pKa	1	0	Cn1c2nc(=[NH2+])n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,Cn1c2[nH+]c(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,Cn1c2nc(=N)n(C)c(=O)c-2[nH+]c(-c2ccccc2)c1-c1ccccc1	Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1	mol8230	Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1
13.72	IUPAC digitized pKa	1	0	Cc1nc2c(=O)n(C)c(=[NH2+])nc-2n(C)c1C,Cc1[nH+]c2c(=O)n(C)c(=N)nc-2n(C)c1C,Cc1nc2c(=O)n(C)c(=N)[nH+]c-2n(C)c1C	Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C	mol8231	Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C
3.76	IUPAC digitized pKa	1	0	Cc1ncc2[nH+]c(C)c(C)nc2n1,Cc1ncc2nc(C)c(C)nc2[nH+]1,Cc1nc2nc(C)c(C)nc2c[nH+]1,Cc1ncc2nc(C)c(C)[nH+]c2n1	Cc1ncc2nc(C)c(C)nc2n1	mol4845	Cc1ncc2nc(C)c(C)nc2n1
3.75999999046326	QSARToolbox	1	0	Cc1ncc2[nH+]c(C)c(C)nc2n1,Cc1ncc2nc(C)c(C)nc2[nH+]1,Cc1nc2nc(C)c(C)nc2c[nH+]1,Cc1ncc2nc(C)c(C)[nH+]c2n1	Cc1ncc2nc(C)c(C)nc2n1	mol4845	Cc1ncc2nc(C)c(C)nc2n1
2.35	IUPAC digitized pKa	1	0	CC(=O)Nc1[nH+]c2nc(C)[nH]c2c(=O)n1C,CC(=O)Nc1nc2[nH+]c(C)[nH]c2c(=O)n1C	CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C	mol8238	CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C
9.2	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C	CC(=O)Nc1nc2nc(C)[n-]c2c(=O)n1C	mol8238	CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C
3.11	IUPAC digitized pKa	1	0	CC(=O)Nc1nc([O-])c2c([nH+]1)[nH+]c(C)n2C,CC(=O)Nc1nc2nc(C)n(C)c2c(O)[nH+]1,CC(=O)Nc1nc(O)c2c(n1)[nH+]c(C)n2C,CC(=O)Nc1nc(O)c2c(nc(C)n2C)[nH+]1	CC(=O)Nc1nc([O-])c2c(n1)[nH+]c(C)n2C,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,CC(=O)Nc1nc([O-])c2c(nc(C)n2C)[nH+]1	mol8239	CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C
8.62	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc([O-])c2c(n1)[nH+]c(C)n2C,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,CC(=O)Nc1nc([O-])c2c(nc(C)n2C)[nH+]1	CC(=O)Nc1nc([O-])c2c(n1)nc(C)n2C	mol8239	CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C
3.17	IUPAC digitized pKa	1	0	CC(=O)Nc1nc([O-])c2[nH+]c(C)n(C)c2[nH+]1,CC(=O)Nc1nc(O)c2nc(C)n(C)c2[nH+]1,CC(=O)Nc1nc2c(nc(C)n2C)c(O)[nH+]1,CC(=O)Nc1nc(O)c2[nH+]c(C)n(C)c2n1	CC(=O)Nc1nc([O-])c2nc(C)n(C)c2[nH+]1,CC(=O)Nc1nc([O-])c2[nH+]c(C)n(C)c2n1,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1	mol8240	CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1
8.93	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc([O-])c2nc(C)n(C)c2[nH+]1,CC(=O)Nc1nc([O-])c2[nH+]c(C)n(C)c2n1,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1	CC(=O)Nc1nc([O-])c2nc(C)n(C)c2n1	mol8240	CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1
3.12	IUPAC digitized pKa	1	0	CC(=O)Nc1nc(O)c2[nH]c(C)[nH+]c2n1,CC(=O)Nc1nc([O-])c2[nH]c(C)[nH+]c2[nH+]1,CC(=O)Nc1nc2nc(C)[nH]c2c(O)[nH+]1,CC(=O)Nc1nc(O)c2[nH]c(C)nc2[nH+]1	CC(=O)Nc1nc([O-])c2[nH]c(C)nc2[nH+]1,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,CC(=O)Nc1nc([O-])c2[nH]c(C)[nH+]c2n1	mol8241	CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1
8.62	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc([O-])c2[nH]c(C)nc2[nH+]1,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,CC(=O)Nc1nc([O-])c2[nH]c(C)[nH+]c2n1	CC(=O)Nc1nc([O-])c2[nH]c(C)nc2n1,CC(=O)Nc1nc(O)c2[n-]c(C)nc2n1	mol8241	CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1
4.07	IUPAC digitized pKa	1	0	Cc1[nH]c2c(=O)n(C)c(N)nc2[nH+]1,Cc1nc2[nH+]c(N)n(C)c(=O)c2[nH]1,Cc1nc2nc([NH3+])n(C)c(=O)c2[nH]1	Cc1nc2nc(N)n(C)c(=O)c2[nH]1	mol8242	Cc1nc2nc(N)n(C)c(=O)c2[nH]1
11.22	IUPAC digitized pKa	0	-1	Cc1nc2nc(N)n(C)c(=O)c2[nH]1	Cc1nc2nc(N)n(C)c(=O)c2[n-]1	mol8242	Cc1nc2nc(N)n(C)c(=O)c2[nH]1
1.45	IUPAC digitized pKa	1	0	Cn1c(N)[nH+]c2nc(C(F)(F)F)[nH]c2c1=O,Cn1c(N)nc2[nH+]c(C(F)(F)F)[nH]c2c1=O,Cn1c([NH3+])nc2nc(C(F)(F)F)[nH]c2c1=O	Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O	mol8243	Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O
6.87	IUPAC digitized pKa	0	-1	Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O	Cn1c(N)nc2nc(C(F)(F)F)[n-]c2c1=O	mol8243	Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O
-1.12	IUPAC digitized pKa	3	2	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=[NH+]1	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=N[C@H]2NC(N)=[NH+]C(=O)C2=[NH+]1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=[NH+]1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
4.1	IUPAC digitized pKa	2	1	CC1=[NH+][C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=N[C@H]2NC(N)=[NH+]C(=O)C2=[NH+]1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=[NH+]1	CC1=N[C@H]2NC(N)=[NH+]C(=O)C2=N1,CC1=[NH+][C@H]2NC(N)=NC(=O)C2=N1,CC1=N[C@H]2NC(N)=NC(=O)C2=[NH+]1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
9.7	IUPAC digitized pKa	0	-1	CC1=N[C@H]2NC(N)=NC(=O)C2=N1	CC1=N[C@H]2NC([NH-])=NC(=O)C2=N1,CC1=N[C@H]2[N-]C(N)=NC(=O)C2=N1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
13.18	IUPAC digitized pKa	-1	-2	CC1=N[C@H]2NC([NH-])=NC(=O)C2=N1,CC1=N[C@H]2[N-]C(N)=NC(=O)C2=N1	CC1=N[C@H]2[N-]C([NH-])=NC(=O)C2=N1	mol8244	CC1=NC2NC(N)=NC(=O)C2=N1
6.5	IUPAC digitized pKa	1	0	CCn1cnc(N)c2nc[nH+]c1-2,CCn1cnc([NH3+])c2ncnc1-2,CCn1cnc(N)c2[nH+]cnc1-2,CCn1c[nH+]c(N)c2ncnc1-2	CCn1cnc(N)c2ncnc1-2	mol8246	CCn1cnc(N)c2ncnc1-2
4.1	IUPAC digitized pKa	1	0	CCn1cnc2c(N)[nH+]cnc21,CCn1c[nH+]c2c(N)ncnc21,CCn1cnc2c(N)nc[nH+]c21,CCn1cnc2c([NH3+])ncnc21	CCn1cnc2c(N)ncnc21	mol8248	CCn1cnc2c(N)ncnc21
3.4	IUPAC digitized pKa	2	1	CN1C(O)=c2c([nH+]cn2C)=[NH+][C@H]1N,CN1C(O)=c2c(ncn2C)=[NH+][C@H]1[NH3+],CN1C(O)=c2c([nH+]cn2C)=N[C@H]1[NH3+]	CN1C(O)=c2c([nH+]cn2C)=N[C@H]1N,CN1C(O)=c2c(ncn2C)=N[C@H]1[NH3+],CN1C(O)=c2c(ncn2C)=[NH+][C@H]1N	mol8249	CN1C(O)=c2c(ncn2C)=NC1N
4.4	IUPAC digitized pKa	1	0	Cc1nc2[nH+]c(N)nc(O)c2n1C,Cc1nc2nc([NH3+])nc(O)c2n1C,Cc1[nH+]c2nc(N)nc(O)c2n1C,Cc1nc2[nH+]c([NH3+])nc([O-])c2n1C,Cc1[nH+]c2nc([NH3+])nc([O-])c2n1C,Cc1[nH+]c2[nH+]c(N)nc([O-])c2n1C,Cc1nc2nc(N)[nH+]c(O)c2n1C	Cc1nc2[nH+]c(N)nc([O-])c2n1C,Cc1nc2nc(N)nc(O)c2n1C,Cc1nc2nc([NH3+])nc([O-])c2n1C,Cc1[nH+]c2nc(N)nc([O-])c2n1C	mol8250	Cc1nc2nc(N)nc(O)c2n1C
9.9	IUPAC digitized pKa	0	-1	Cc1nc2[nH+]c(N)nc([O-])c2n1C,Cc1nc2nc(N)nc(O)c2n1C,Cc1nc2nc([NH3+])nc([O-])c2n1C,Cc1[nH+]c2nc(N)nc([O-])c2n1C	Cc1nc2nc(N)nc([O-])c2n1C	mol8250	Cc1nc2nc(N)nc(O)c2n1C
4.11	IUPAC digitized pKa	1	0	Cc1nc2c(O)nc(N)[nH+]c2n1C,Cc1nc2c([O-])nc([NH3+])[nH+]c2n1C,Cc1[nH+]c2c([O-])nc(N)[nH+]c2n1C,Cc1nc2c(O)nc([NH3+])nc2n1C,Cc1[nH+]c2c([O-])nc([NH3+])nc2n1C,Cc1[nH+]c2c(O)nc(N)nc2n1C,Cc1nc2c(O)[nH+]c(N)nc2n1C	Cc1nc2c([O-])nc([NH3+])nc2n1C,Cc1nc2c([O-])nc(N)[nH+]c2n1C,Cc1[nH+]c2c([O-])nc(N)nc2n1C,Cc1nc2c(O)nc(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C
9.95	IUPAC digitized pKa	0	-1	Cc1nc2c([O-])nc([NH3+])nc2n1C,Cc1nc2c([O-])nc(N)[nH+]c2n1C,Cc1[nH+]c2c([O-])nc(N)nc2n1C,Cc1nc2c(O)nc(N)nc2n1C	Cc1nc2c([O-])nc(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C
-1.82	IUPAC digitized pKa	2	1	Cc1[nH+]c2c([O-])nc([NH3+])[nH+]c2n1C,Cc1nc2c(O)[nH+]c([NH3+])nc2n1C,Cc1[nH+]c2c(O)nc(N)[nH+]c2n1C,Cc1[nH+]c2c(O)nc([NH3+])nc2n1C,Cc1nc2c(O)[nH+]c(N)[nH+]c2n1C,Cc1nc2c(O)nc([NH3+])[nH+]c2n1C,Cc1[nH+]c2c(O)[nH+]c(N)nc2n1C	Cc1nc2c(O)nc(N)[nH+]c2n1C,Cc1nc2c([O-])nc([NH3+])[nH+]c2n1C,Cc1[nH+]c2c([O-])nc(N)[nH+]c2n1C,Cc1nc2c(O)nc([NH3+])nc2n1C,Cc1[nH+]c2c([O-])nc([NH3+])nc2n1C,Cc1[nH+]c2c(O)nc(N)nc2n1C,Cc1nc2c(O)[nH+]c(N)nc2n1C	mol8251	Cc1nc2c(O)nc(N)nc2n1C
3.13	IUPAC digitized pKa	1	0	Cn1c(N)nc2[nH+]cnc-2c1O,Cn1c(N)nc2nc[nH+]c-2c1O,Cn1c(N)[nH+]c2ncnc-2c1O,Cn1c([NH3+])nc2[nH+]cnc-2c1[O-],Cn1c(N)nc2[nH+]c[nH+]c-2c1[O-],Cn1c([NH3+])nc2nc[nH+]c-2c1[O-],Cn1c([NH3+])[nH+]c2ncnc-2c1[O-],Cn1c(N)[nH+]c2nc[nH+]c-2c1[O-],Cn1c([NH3+])nc2ncnc-2c1O,Cn1c(N)[nH+]c2[nH+]cnc-2c1[O-]	Cn1c([NH3+])nc2ncnc-2c1[O-],Cn1c(N)nc2nc[nH+]c-2c1[O-],Cn1c(N)nc2ncnc-2c1O,Cn1c(N)[nH+]c2ncnc-2c1[O-],Cn1c(N)nc2[nH+]cnc-2c1[O-]	mol8252	Cn1c(N)nc2ncnc-2c1O
10.54	IUPAC digitized pKa	0	-1	Cn1c([NH3+])nc2ncnc-2c1[O-],Cn1c(N)nc2nc[nH+]c-2c1[O-],Cn1c(N)nc2ncnc-2c1O,Cn1c(N)[nH+]c2ncnc-2c1[O-],Cn1c(N)nc2[nH+]cnc-2c1[O-]	Cn1c(N)nc2ncnc-2c1[O-]	mol8252	Cn1c(N)nc2ncnc-2c1O
3.5	IUPAC digitized pKa	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2[nH+]c([NH3+])nc([O-])c21,Cn1c[nH+]c2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)[nH+]c(O)c21,Cn1c[nH+]c2nc([NH3+])nc([O-])c21	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
9.95	IUPAC digitized pKa	0	-1	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
8.43	Datawarrior	0	-1	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.57	Datawarrior	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2[nH+]c([NH3+])nc([O-])c21,Cn1c[nH+]c2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)[nH+]c(O)c21,Cn1c[nH+]c2nc([NH3+])nc([O-])c21	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.5699999	OCHEM	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2[nH+]c([NH3+])nc([O-])c21,Cn1c[nH+]c2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)[nH+]c(O)c21,Cn1c[nH+]c2nc([NH3+])nc([O-])c21	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
8.4300003	OCHEM	0	-1	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	Cn1cnc2nc(N)nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
3.64000010490417	QSARToolbox	1	0	Cn1cnc2nc([NH3+])nc(O)c21,Cn1c[nH+]c2nc(N)nc(O)c21,Cn1cnc2[nH+]c(N)nc(O)c21,Cn1cnc2[nH+]c([NH3+])nc([O-])c21,Cn1c[nH+]c2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)[nH+]c(O)c21,Cn1c[nH+]c2nc([NH3+])nc([O-])c21	Cn1cnc2[nH+]c(N)nc([O-])c21,Cn1cnc2nc(N)nc(O)c21,Cn1c[nH+]c2nc(N)nc([O-])c21,Cn1cnc2nc([NH3+])nc([O-])c21	mol8253	Cn1cnc2nc(N)nc(O)c21
4.03	IUPAC digitized pKa	1	0	Cc1nc2nc([NH3+])nc(O)c2[nH]1,Cc1nc2[nH+]c([NH3+])nc([O-])c2[nH]1,Cc1[nH]c2c([O-])nc([NH3+])nc2[nH+]1,Cc1[nH]c2c([O-])nc(N)[nH+]c2[nH+]1,Cc1nc2[nH+]c(N)nc(O)c2[nH]1,Cc1nc2nc(N)[nH+]c(O)c2[nH]1,Cc1[nH]c2c(O)nc(N)nc2[nH+]1	Cc1nc2nc([NH3+])nc([O-])c2[nH]1,Cc1nc2[nH+]c(N)nc([O-])c2[nH]1,Cc1[nH]c2c([O-])nc(N)nc2[nH+]1,Cc1nc2nc(N)nc(O)c2[nH]1	mol8254	Cc1nc2nc(N)nc(O)c2[nH]1
9.7	IUPAC digitized pKa	0	-1	Cc1nc2nc([NH3+])nc([O-])c2[nH]1,Cc1nc2[nH+]c(N)nc([O-])c2[nH]1,Cc1[nH]c2c([O-])nc(N)nc2[nH+]1,Cc1nc2nc(N)nc(O)c2[nH]1	Cc1nc2nc(N)nc([O-])c2[nH]1,Cc1nc2nc(N)nc(O)c2[n-]1	mol8254	Cc1nc2nc(N)nc(O)c2[nH]1
13.0	IUPAC digitized pKa	-1	-2	Cc1nc2nc(N)nc([O-])c2[nH]1,Cc1nc2nc(N)nc(O)c2[n-]1	Cc1nc2nc(N)nc([O-])c2[n-]1	mol8254	Cc1nc2nc(N)nc(O)c2[nH]1
-1.12	IUPAC digitized pKa	2	1	Cn1c[nH+]c2c(O)nc([NH3+])nc21,Cn1cnc2c(O)[nH+]c([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)nc([NH3+])[nH+]c21,Cn1c[nH+]c2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)[nH+]c(N)[nH+]c21	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
4.1	IUPAC digitized pKa	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
9.7	IUPAC digitized pKa	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
13.18	IUPAC digitized pKa	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
2.83	IUPAC digitized pKa	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
9.8	IUPAC digitized pKa	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
9.92	Datawarrior	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
3.07	Datawarrior	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
3.0699999	OCHEM	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
9.9200001	OCHEM	0	-1	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	Cn1cnc2c([O-])nc(N)nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
3.0699999332428	QSARToolbox	1	0	Cn1cnc2c(O)nc(N)[nH+]c21,Cn1cnc2c(O)nc([NH3+])nc21,Cn1c[nH+]c2c([O-])nc([NH3+])nc21,Cn1cnc2c([O-])nc([NH3+])[nH+]c21,Cn1cnc2c(O)[nH+]c(N)nc21,Cn1c[nH+]c2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c(O)nc(N)nc21	Cn1cnc2c(O)nc(N)nc21,Cn1cnc2c([O-])nc(N)[nH+]c21,Cn1c[nH+]c2c([O-])nc(N)nc21,Cn1cnc2c([O-])nc([NH3+])nc21	mol8255	Cn1cnc2c(O)nc(N)nc21
2.08	IUPAC digitized pKa	1	0	Cn1c(C(F)(F)F)[nH+]c2nc([NH3+])nc([O-])c21,Cn1c(C(F)(F)F)[nH+]c2[nH+]c(N)nc([O-])c21,Cn1c(C(F)(F)F)[nH+]c2nc(N)nc(O)c21,Cn1c(C(F)(F)F)nc2[nH+]c(N)nc(O)c21,Cn1c(C(F)(F)F)nc2[nH+]c([NH3+])nc([O-])c21,Cn1c(C(F)(F)F)nc2nc(N)[nH+]c(O)c21,Cn1c(C(F)(F)F)nc2nc([NH3+])nc(O)c21	Cn1c(C(F)(F)F)[nH+]c2nc(N)nc([O-])c21,Cn1c(C(F)(F)F)nc2[nH+]c(N)nc([O-])c21,Cn1c(C(F)(F)F)nc2nc([NH3+])nc([O-])c21,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21	mol8256	Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21
8.8	IUPAC digitized pKa	0	-1	Cn1c(C(F)(F)F)[nH+]c2nc(N)nc([O-])c21,Cn1c(C(F)(F)F)nc2[nH+]c(N)nc([O-])c21,Cn1c(C(F)(F)F)nc2nc([NH3+])nc([O-])c21,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21	Cn1c(C(F)(F)F)nc2nc(N)nc([O-])c21	mol8256	Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21
1.23	IUPAC digitized pKa	1	0	[NH3+]c1nc([O-])c2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc(O)c2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c(O)[nH+]1,[NH3+]c1nc(O)c2[nH]c(C(F)(F)F)nc2n1,Nc1nc([O-])c2[nH]c(C(F)(F)F)[nH+]c2[nH+]1,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2[nH+]1,[NH3+]c1nc([O-])c2[nH]c(C(F)(F)F)nc2[nH+]1	Nc1nc([O-])c2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc([O-])c2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,[NH3+]c1nc([O-])c2[nH]c(C(F)(F)F)nc2n1	mol8258	Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1
6.52	IUPAC digitized pKa	0	-1	Nc1nc([O-])c2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc([O-])c2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,[NH3+]c1nc([O-])c2[nH]c(C(F)(F)F)nc2n1	Nc1nc([O-])c2[nH]c(C(F)(F)F)nc2n1,Nc1nc(O)c2[n-]c(C(F)(F)F)nc2n1	mol8258	Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1
11.5	IUPAC digitized pKa	-1	-2	Nc1nc([O-])c2[nH]c(C(F)(F)F)nc2n1,Nc1nc(O)c2[n-]c(C(F)(F)F)nc2n1	Nc1nc([O-])c2[n-]c(C(F)(F)F)nc2n1	mol8258	Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1
4.2	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ncnc(N)c21,Cn1cnc2nc[nH+]c(N)c21,Cn1cnc2[nH+]cnc(N)c21,Cn1cnc2ncnc([NH3+])c21	Cn1cnc2ncnc(N)c21	mol8261	Cn1cnc2ncnc(N)c21
3.9	IUPAC digitized pKa	1	0	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	Cn1cnc2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
-0.59	Datawarrior	2	1	Cn1cnc2c(N)[nH+]c[nH+]c21,Cn1cnc2c([NH3+])[nH+]cnc21,Cn1c[nH+]c2c(N)nc[nH+]c21,Cn1c[nH+]c2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])nc[nH+]c21	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
-0.58999997	OCHEM	2	1	Cn1cnc2c(N)[nH+]c[nH+]c21,Cn1cnc2c([NH3+])[nH+]cnc21,Cn1c[nH+]c2c(N)nc[nH+]c21,Cn1c[nH+]c2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])nc[nH+]c21	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
3.88	AttenGpKa training set	1	0	Cn1cnc2c(N)nc[nH+]c21,Cn1cnc2c(N)[nH+]cnc21,Cn1cnc2c([NH3+])ncnc21,Cn1c[nH+]c2c(N)ncnc21	Cn1cnc2c(N)ncnc21	mol8262	Cn1cnc2c(N)ncnc21
5.66	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1	CS(=O)(=O)c1nc2nc(N)ncc2[n-]1	mol8263	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1
2.08	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2nc([NH3+])ncc2[nH]1,CS(=O)(=O)c1nc2[nH+]c(N)ncc2[nH]1,CS(=O)(=O)c1nc2nc(N)[nH+]cc2[nH]1,CS(=O)(=O)c1[nH]c2cnc(N)nc2[nH+]1	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1	mol8263	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1
5.61	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1	CS(=O)(=O)c1nc2nc(N)ncc2[n-]1	mol8263	CS(=O)(=O)c1nc2nc(N)ncc2[nH]1
4.35	IUPAC digitized pKa	1	0	CSc1[nH]c2cnc(N)nc2[nH+]1,CSc1nc2nc(N)[nH+]cc2[nH]1,CSc1nc2[nH+]c(N)ncc2[nH]1,CSc1nc2nc([NH3+])ncc2[nH]1	CSc1nc2nc(N)ncc2[nH]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
8.53	IUPAC digitized pKa	0	-1	CSc1nc2nc(N)ncc2[nH]1	CSc1nc2nc(N)ncc2[n-]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
4.4	AttenGpKa training set	1	0	CSc1[nH]c2cnc(N)nc2[nH+]1,CSc1nc2nc(N)[nH+]cc2[nH]1,CSc1nc2[nH+]c(N)ncc2[nH]1,CSc1nc2nc([NH3+])ncc2[nH]1	CSc1nc2nc(N)ncc2[nH]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
8.48	AttenGpKa training set	0	-1	CSc1nc2nc(N)ncc2[nH]1	CSc1nc2nc(N)ncc2[n-]1	mol8264	CSc1nc2nc(N)ncc2[nH]1
2.54	IUPAC digitized pKa	1	0	Nc1ncc2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1ncc2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
6.19	IUPAC digitized pKa	0	-1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[n-]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
2.59	AttenGpKa training set	1	0	Nc1ncc2[nH]c(C(F)(F)F)nc2[nH+]1,Nc1ncc2[nH]c(C(F)(F)F)[nH+]c2n1,Nc1nc2nc(C(F)(F)F)[nH]c2c[nH+]1,[NH3+]c1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
6.14	AttenGpKa training set	0	-1	Nc1ncc2[nH]c(C(F)(F)F)nc2n1	Nc1ncc2[n-]c(C(F)(F)F)nc2n1	mol8267	Nc1ncc2[nH]c(C(F)(F)F)nc2n1
0.91	IUPAC digitized pKa	2	1	CC1=[NH+][C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1	CC1=N[C@@]2(O)NC(O)=[NH+]C=C2N1Cc1ccccc1,CC1=[NH+][C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1	mol8268	CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1
8.49	IUPAC digitized pKa	0	-1	CC1=[NH+][C@@]2(O)NC([O-])=NC=C2N1Cc1ccccc1,CC1=N[C@@]2(O)NC(O)=NC=C2N1Cc1ccccc1	CC1=N[C@@]2(O)NC([O-])=NC=C2N1Cc1ccccc1	mol8268	CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1
7.16	IUPAC digitized pKa	0	-1	[S-]c1nc2cnc[nH+]c2n1Cc1ccccc1,[S-]c1nc2c[nH+]cnc2n1Cc1ccccc1,Sc1nc2cncnc2n1Cc1ccccc1	[S-]c1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
1.69	AttenGpKa training set	1	0	Sc1[nH+]c2cncnc2n1Cc1ccccc1,[S-]c1nc2c[nH+]c[nH+]c2n1Cc1ccccc1,Sc1nc2cnc[nH+]c2n1Cc1ccccc1,Sc1nc2c[nH+]cnc2n1Cc1ccccc1	[S-]c1nc2cnc[nH+]c2n1Cc1ccccc1,[S-]c1nc2c[nH+]cnc2n1Cc1ccccc1,Sc1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
7.11	AttenGpKa training set	0	-1	[S-]c1nc2cnc[nH+]c2n1Cc1ccccc1,[S-]c1nc2c[nH+]cnc2n1Cc1ccccc1,Sc1nc2cncnc2n1Cc1ccccc1	[S-]c1nc2cncnc2n1Cc1ccccc1	mol8269	Sc1nc2cncnc2n1Cc1ccccc1
2.79	IUPAC digitized pKa	1	0	CSc1nc2cnc[nH+]c2n1Cc1ccccc1,CSc1[nH+]c2cncnc2n1Cc1ccccc1,CSc1nc2c[nH+]cnc2n1Cc1ccccc1	CSc1nc2cncnc2n1Cc1ccccc1	mol8270	CSc1nc2cncnc2n1Cc1ccccc1
2.84	AttenGpKa training set	1	0	CSc1nc2cnc[nH+]c2n1Cc1ccccc1,CSc1[nH+]c2cncnc2n1Cc1ccccc1,CSc1nc2c[nH+]cnc2n1Cc1ccccc1	CSc1nc2cncnc2n1Cc1ccccc1	mol8270	CSc1nc2cncnc2n1Cc1ccccc1
2.16	IUPAC digitized pKa	1	0	CSc1ncc2[nH]c(SC)[nH+]c2n1,CSc1nc2[nH+]c(SC)ncc2[nH]1,CSc1nc2nc(SC)[nH+]cc2[nH]1	CSc1ncc2[nH]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
7.78	IUPAC digitized pKa	0	-1	CSc1ncc2[nH]c(SC)nc2n1	CSc1ncc2[n-]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
2.19	AttenGpKa training set	1	0	CSc1ncc2[nH]c(SC)[nH+]c2n1,CSc1nc2[nH+]c(SC)ncc2[nH]1,CSc1nc2nc(SC)[nH+]cc2[nH]1	CSc1ncc2[nH]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
7.73	AttenGpKa training set	0	-1	CSc1ncc2[nH]c(SC)nc2n1	CSc1ncc2[n-]c(SC)nc2n1	mol8271	CSc1ncc2[nH]c(SC)nc2n1
4.78	IUPAC digitized pKa	1	0	CCCC[NH2+]c1nc(C)c2c(ncn2C)n1,CCCCNc1nc(C)c2c(ncn2C)[nH+]1,CCCCNc1nc(C)c2c(n1)[nH+]cn2C,CCCCNc1nc2ncn(C)c2c(C)[nH+]1	CCCCNc1nc(C)c2c(ncn2C)n1	mol8272	CCCCNc1nc(C)c2c(ncn2C)n1
4.96	IUPAC digitized pKa	1	0	CCCC[NH2+]c1nc(C)nc2c1ncn2C,CCCCNc1[nH+]c(C)nc2c1ncn2C,CCCCNc1nc(C)nc2c1[nH+]cn2C,CCCCNc1nc(C)[nH+]c2c1ncn2C	CCCCNc1nc(C)nc2c1ncn2C	mol8273	CCCCNc1nc(C)nc2c1ncn2C
5.01	AttenGpKa training set	1	0	CCCC[NH2+]c1nc(C)nc2c1ncn2C,CCCCNc1[nH+]c(C)nc2c1ncn2C,CCCCNc1nc(C)nc2c1[nH+]cn2C,CCCCNc1nc(C)[nH+]c2c1ncn2C	CCCCNc1nc(C)nc2c1ncn2C	mol8273	CCCCNc1nc(C)nc2c1ncn2C
5.4	IUPAC digitized pKa	1	0	CCCCNc1[nH+]c2cnc(C)nc2n1C,CCCCNc1nc2c[nH+]c(C)nc2n1C,CCCC[NH2+]c1nc2cnc(C)nc2n1C,CCCCNc1nc2cnc(C)[nH+]c2n1C	CCCCNc1nc2cnc(C)nc2n1C	mol8274	CCCCNc1nc2cnc(C)nc2n1C
5.45	AttenGpKa training set	1	0	CCCCNc1[nH+]c2cnc(C)nc2n1C,CCCCNc1nc2c[nH+]c(C)nc2n1C,CCCC[NH2+]c1nc2cnc(C)nc2n1C,CCCCNc1nc2cnc(C)[nH+]c2n1C	CCCCNc1nc2cnc(C)nc2n1C	mol8274	CCCCNc1nc2cnc(C)nc2n1C
0.69	IUPAC digitized pKa	1	0	Clc1nc2nc[nH]c2c[nH+]1,Clc1ncc2[nH]cnc2[nH+]1,Clc1ncc2[nH]c[nH+]c2n1	Clc1ncc2[nH]cnc2n1	mol8275	Clc1ncc2[nH]cnc2n1
8.21	IUPAC digitized pKa	0	-1	Clc1ncc2[nH]cnc2n1	Clc1ncc2[n-]cnc2n1	mol8275	Clc1ncc2[nH]cnc2n1
1.77	IUPAC digitized pKa	1	0	Clc1[nH]c2cncnc2[nH+]1,Clc1nc2nc[nH+]cc2[nH]1,Clc1nc2[nH+]cncc2[nH]1	Clc1nc2ncncc2[nH]1	mol8276	Clc1nc2ncncc2[nH]1
6.02	IUPAC digitized pKa	0	-1	Clc1nc2ncncc2[nH]1	Clc1nc2ncncc2[n-]1	mol8276	Clc1nc2ncncc2[nH]1
0.65	IUPAC digitized pKa	1	0	Cn1c[nH+]c2cnc(Cl)nc21,Cn1cnc2c[nH+]c(Cl)nc21,Cn1cnc2cnc(Cl)[nH+]c21	Cn1cnc2cnc(Cl)nc21	mol8278	Cn1cnc2cnc(Cl)nc21
0.2	IUPAC digitized pKa	1	0	Cn1cnc2c(Cl)nc[nH+]c21,Cn1c[nH+]c2c(Cl)ncnc21,Cn1cnc2c(Cl)[nH+]cnc21	Cn1cnc2c(Cl)ncnc21	mol8279	Cn1cnc2c(Cl)ncnc21
2.0	IUPAC digitized pKa	1	0	Cn1c(Cl)nc2c[nH+]cnc21,Cn1c(Cl)[nH+]c2cncnc21,Cn1c(Cl)nc2cnc[nH+]c21	Cn1c(Cl)nc2cncnc21	mol8280	Cn1c(Cl)nc2cncnc21
-1.16	IUPAC digitized pKa	1	0	Clc1nc2nc[nH]c2c(Cl)[nH+]1,Clc1nc(Cl)c2[nH]c[nH+]c2n1,Clc1nc(Cl)c2[nH]cnc2[nH+]1	Clc1nc(Cl)c2[nH]cnc2n1	mol8281	Clc1nc(Cl)c2[nH]cnc2n1
7.06	IUPAC digitized pKa	0	-1	Clc1nc(Cl)c2[nH]cnc2n1	Clc1nc(Cl)c2[n-]cnc2n1	mol8281	Clc1nc(Cl)c2[nH]cnc2n1
1.69	IUPAC digitized pKa	2	1	Cn1c[nH+]c(=S)c2[nH]c[nH+]c21	Cn1c[nH+]c(=S)c2[nH]cnc21,Cn1cnc(=S)c2[nH]c[nH+]c21	mol8283	Cn1cnc(=S)c2[nH]cnc21
7.51	IUPAC digitized pKa	0	-1	Cn1cnc(=S)c2[nH]cnc21	Cn1cnc(=S)c2[n-]cnc21	mol8283	Cn1cnc(=S)c2[nH]cnc21
7.8	IUPAC digitized pKa	0	-1	Cn1cnc(=S)c2[nH]cnc21	Cn1cnc(=S)c2[n-]cnc21	mol8283	Cn1cnc(=S)c2[nH]cnc21
-0.57	IUPAC digitized pKa	2	1	Cn1c[nH+]c2nc(O)[nH+]c(O)c21,Cn1c[nH+]c2[nH+]c(O)nc(O)c21,Cn1cnc2[nH+]c(O)[nH+]c(O)c21	Cn1cnc2[nH+]c(O)nc(O)c21,Cn1c[nH+]c2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc(O)c21,Cn1cnc2nc(O)[nH+]c(O)c21	mol8284	Cn1cnc2nc(O)nc(O)c21
10.4	IUPAC digitized pKa	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
8.45	Datawarrior	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
0.87	Datawarrior	1	0	Cn1cnc2[nH+]c(O)nc(O)c21,Cn1c[nH+]c2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc(O)c21,Cn1cnc2nc(O)[nH+]c(O)c21	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
10.6	Datawarrior	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
8.4499998	OCHEM	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
8.30000019073486	QSARToolbox	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
8.5	QSARToolbox	0	-1	Cn1c[nH+]c2nc([O-])nc(O)c21,Cn1cnc2nc(O)nc(O)c21,Cn1cnc2[nH+]c(O)nc([O-])c21,Cn1c[nH+]c2nc(O)nc([O-])c21	Cn1cnc2nc(O)nc([O-])c21,Cn1cnc2nc([O-])nc(O)c21,Cn1c[nH+]c2nc([O-])nc([O-])c21	mol8284	Cn1cnc2nc(O)nc(O)c21
6.12	IUPAC digitized pKa	0	-1	Cc1nc(S)[nH+]c2c1nc([S-])n2C,Cc1[nH+]c(S)nc2c1nc([S-])n2C,Cc1nc(S)nc2c1nc(S)n2C,Cc1nc([S-])nc2c1[nH+]c(S)n2C	Cc1nc([S-])nc2c1nc(S)n2C,Cc1nc(S)nc2c1nc([S-])n2C	mol8285	Cc1nc(S)nc2c1nc(S)n2C
9.81	IUPAC digitized pKa	-1	-2	Cc1nc([S-])nc2c1nc(S)n2C,Cc1nc(S)nc2c1nc([S-])n2C	Cc1nc([S-])nc2c1nc([S-])n2C	mol8285	Cc1nc(S)nc2c1nc(S)n2C
3.16	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2c1ncn2C,Cc1[nH+]cnc2c1ncn2C,Cc1ncnc2c1[nH+]cn2C	Cc1ncnc2c1ncn2C	mol8286	Cc1ncnc2c1ncn2C
3.2	AttenGpKa training set	1	0	Cc1nc[nH+]c2c1ncn2C,Cc1[nH+]cnc2c1ncn2C,Cc1ncnc2c1[nH+]cn2C	Cc1ncnc2c1ncn2C	mol8286	Cc1ncnc2c1ncn2C
4.73	IUPAC digitized pKa	1	0	Cc1nc(N(C)C)[nH+]c2c1ncn2C,Cc1nc([NH+](C)C)nc2c1ncn2C,Cc1[nH+]c(N(C)C)nc2c1ncn2C,Cc1nc(N(C)C)nc2c1[nH+]cn2C	Cc1nc(N(C)C)nc2c1ncn2C	mol8287	Cc1nc(N(C)C)nc2c1ncn2C
2.92	IUPAC digitized pKa	1	0	CSc1nc(C)c2[nH+]c(SC)n(C)c2n1,CSc1nc(C)c2nc(SC)n(C)c2[nH+]1,CSc1nc2c(nc(SC)n2C)c(C)[nH+]1	CSc1nc(C)c2nc(SC)n(C)c2n1	mol8289	CSc1nc(C)c2nc(SC)n(C)c2n1
3.78	IUPAC digitized pKa	1	0	CSc1[nH+]c2cnc(C)nc2n1C,CSc1nc2cnc(C)[nH+]c2n1C,CSc1nc2c[nH+]c(C)nc2n1C	CSc1nc2cnc(C)nc2n1C	mol8292	CSc1nc2cnc(C)nc2n1C
3.83	AttenGpKa training set	1	0	CSc1[nH+]c2cnc(C)nc2n1C,CSc1nc2cnc(C)[nH+]c2n1C,CSc1nc2c[nH+]c(C)nc2n1C	CSc1nc2cnc(C)nc2n1C	mol8292	CSc1nc2cnc(C)nc2n1C
2.24	IUPAC digitized pKa	1	0	CSc1nc(C)c2c(n1)[nH+]cn2C,CSc1nc(C)c2c(ncn2C)[nH+]1,CSc1nc2ncn(C)c2c(C)[nH+]1	CSc1nc(C)c2c(ncn2C)n1	mol8293	CSc1nc(C)c2c(ncn2C)n1
2.27	AttenGpKa training set	1	0	CSc1nc(C)c2c(n1)[nH+]cn2C,CSc1nc(C)c2c(ncn2C)[nH+]1,CSc1nc2ncn(C)c2c(C)[nH+]1	CSc1nc(C)c2c(ncn2C)n1	mol8293	CSc1nc(C)c2c(ncn2C)n1
3.01	IUPAC digitized pKa	1	0	CSc1nc(C)c2[nH]c(C)[nH+]c2n1,CSc1nc2nc(C)[nH]c2c(C)[nH+]1,CSc1nc(C)c2[nH]c(C)nc2[nH+]1	CSc1nc(C)c2[nH]c(C)nc2n1	mol8294	CSc1nc(C)c2[nH]c(C)nc2n1
-0.6	IUPAC digitized pKa	2	1	CSc1nc2[nH+]c(C)[nH]c2c(C)[nH+]1,CSc1nc(C)c2[nH]c(C)[nH+]c2[nH+]1,CSc1[nH+]c(C)c2[nH]c(C)nc2[nH+]1	CSc1nc(C)c2[nH]c(C)[nH+]c2n1,CSc1nc2nc(C)[nH]c2c(C)[nH+]1,CSc1nc(C)c2[nH]c(C)nc2[nH+]1	mol8294	CSc1nc(C)c2[nH]c(C)nc2n1
3.04	IUPAC digitized pKa	1	0	CSc1nc(C)c2[nH]c(C)[nH+]c2n1,CSc1nc2nc(C)[nH]c2c(C)[nH+]1,CSc1nc(C)c2[nH]c(C)nc2[nH+]1	CSc1nc(C)c2[nH]c(C)nc2n1	mol8294	CSc1nc(C)c2[nH]c(C)nc2n1
9.7	IUPAC digitized pKa	0	-1	CSc1nc(C)c2[nH]c(C)nc2n1	CSc1nc(C)c2[n-]c(C)nc2n1	mol8294	CSc1nc(C)c2[nH]c(C)nc2n1
2.6	IUPAC digitized pKa	1	0	CSc1nc2c(ncn2C)c(C)[nH+]1,CSc1nc(C)c2ncn(C)c2[nH+]1,CSc1nc(C)c2[nH+]cn(C)c2n1	CSc1nc(C)c2ncn(C)c2n1	mol8295	CSc1nc(C)c2ncn(C)c2n1
2.65	AttenGpKa training set	1	0	CSc1nc2c(ncn2C)c(C)[nH+]1,CSc1nc(C)c2ncn(C)c2[nH+]1,CSc1nc(C)c2[nH+]cn(C)c2n1	CSc1nc(C)c2ncn(C)c2n1	mol8295	CSc1nc(C)c2ncn(C)c2n1
2.46	IUPAC digitized pKa	1	0	CCOc1ncc2[nH]c[nH+]c2n1,CCOc1nc2nc[nH]c2c[nH+]1,CCOc1ncc2[nH]cnc2[nH+]1	CCOc1ncc2[nH]cnc2n1	mol8296	CCOc1ncc2[nH]cnc2n1
9.47	IUPAC digitized pKa	0	-1	CCOc1ncc2[nH]cnc2n1	CCOc1ncc2[n-]cnc2n1	mol8296	CCOc1ncc2[nH]cnc2n1
2.13	IUPAC digitized pKa	1	0	CCOc1ncnc2[nH+]c[nH]c12,CCOc1nc[nH+]c2nc[nH]c12,CCOc1[nH+]cnc2nc[nH]c12	CCOc1ncnc2nc[nH]c12	mol8297	CCOc1ncnc2nc[nH]c12
9.52	IUPAC digitized pKa	0	-1	CCOc1ncnc2nc[nH]c12	CCOc1ncnc2nc[n-]c12	mol8297	CCOc1ncnc2nc[nH]c12
2.53	IUPAC digitized pKa	1	0	CCOc1ncc2ncn(C)c2[nH+]1,CCOc1ncc2[nH+]cn(C)c2n1,CCOc1nc2c(c[nH+]1)ncn2C	CCOc1ncc2ncn(C)c2n1	mol8298	CCOc1ncc2ncn(C)c2n1
3.45	IUPAC digitized pKa	1	0	CCOc1[nH+]c2cncnc2n1C,CCOc1nc2c[nH+]cnc2n1C,CCOc1nc2cnc[nH+]c2n1C	CCOc1nc2cncnc2n1C	mol8300	CCOc1nc2cncnc2n1C
3.4	IUPAC digitized pKa	1	0	CCC(=O)Nc1nc2nc(CC)[nH]c2c(O)[nH+]1,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2[nH+]1,CCC(=O)Nc1nc([O-])c2[nH]c(CC)[nH+]c2[nH+]1,CCC(=O)Nc1nc(O)c2[nH]c(CC)[nH+]c2n1	CCC(=O)Nc1nc([O-])c2[nH]c(CC)nc2[nH+]1,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,CCC(=O)Nc1nc([O-])c2[nH]c(CC)[nH+]c2n1	mol8301	CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1
9.3	IUPAC digitized pKa	0	-1	CCC(=O)Nc1nc([O-])c2[nH]c(CC)nc2[nH+]1,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,CCC(=O)Nc1nc([O-])c2[nH]c(CC)[nH+]c2n1	CCC(=O)Nc1nc([O-])c2[nH]c(CC)nc2n1,CCC(=O)Nc1nc(O)c2[n-]c(CC)nc2n1	mol8301	CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1
2.64	IUPAC digitized pKa	1	0	CCSc1nc(C)c2ncn(C)c2[nH+]1,CCSc1nc(C)c2[nH+]cn(C)c2n1,CCSc1nc2c(ncn2C)c(C)[nH+]1	CCSc1nc(C)c2ncn(C)c2n1	mol8302	CCSc1nc(C)c2ncn(C)c2n1
4.77	IUPAC digitized pKa	1	0	CCCCCCNc1nc(C)c2c(ncn2C)[nH+]1,CCCCCC[NH2+]c1nc(C)c2c(ncn2C)n1,CCCCCCNc1nc(C)c2c(n1)[nH+]cn2C,CCCCCCNc1nc2ncn(C)c2c(C)[nH+]1	CCCCCCNc1nc(C)c2c(ncn2C)n1	mol8303	CCCCCCNc1nc(C)c2c(ncn2C)n1
2.62	IUPAC digitized pKa	1	0	CSc1nc(C)c2[nH+]c(O)n(C)c2n1,CSc1nc(C)c2nc(O)n(C)c2[nH+]1,CSc1nc2c(nc(O)n2C)c(C)[nH+]1,CSc1[nH+]c(C)c2nc([O-])n(C)c2[nH+]1	CSc1nc(C)c2nc([O-])n(C)c2[nH+]1,CSc1nc(C)c2nc(O)n(C)c2n1,CSc1nc2c(nc([O-])n2C)c(C)[nH+]1	mol8304	CSc1nc(C)c2nc(O)n(C)c2n1
9.41	IUPAC digitized pKa	0	-1	CSc1nc(C)c2nc([O-])n(C)c2[nH+]1,CSc1nc(C)c2nc(O)n(C)c2n1,CSc1nc2c(nc([O-])n2C)c(C)[nH+]1	CSc1nc(C)c2nc([O-])n(C)c2n1	mol8304	CSc1nc(C)c2nc(O)n(C)c2n1
2.24	IUPAC digitized pKa	1	0	Cc1nc(O)[nH+]c2nc[nH]c12,Cc1[nH+]c(O)nc2nc[nH]c12,Cc1nc(O)nc2[nH+]c[nH]c12	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
8.9	IUPAC digitized pKa	0	-1	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	Cc1nc([O-])nc2nc[nH]c12,Cc1nc(O)nc2nc[n-]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
12.46	IUPAC digitized pKa	-1	-2	Cc1nc([O-])nc2nc[nH]c12,Cc1nc(O)nc2nc[n-]c12	Cc1nc([O-])nc2nc[n-]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
2.29	AttenGpKa training set	1	0	Cc1nc(O)[nH+]c2nc[nH]c12,Cc1[nH+]c(O)nc2nc[nH]c12,Cc1nc(O)nc2[nH+]c[nH]c12	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
8.87	AttenGpKa training set	0	-1	Cc1nc(O)nc2nc[nH]c12,Cc1nc([O-])nc2[nH+]c[nH]c12	Cc1nc([O-])nc2nc[nH]c12,Cc1nc(O)nc2nc[n-]c12	mol8307	Cc1nc(O)nc2nc[nH]c12
2.61	IUPAC digitized pKa	1	0	Cn1cnc(O)c2[nH+]cnc1-2,Cn1cnc([O-])c2[nH+]c[nH+]c1-2,Cn1c[nH+]c(O)c2ncnc1-2,Cn1cnc(O)c2nc[nH+]c1-2	Cn1cnc([O-])c2[nH+]cnc1-2,Cn1cnc([O-])c2nc[nH+]c1-2,Cn1cnc(O)c2ncnc1-2	mol8308	Cn1cnc(O)c2ncnc1-2
8.34	IUPAC digitized pKa	0	-1	Cn1cnc([O-])c2[nH+]cnc1-2,Cn1cnc([O-])c2nc[nH+]c1-2,Cn1cnc(O)c2ncnc1-2	Cn1cnc([O-])c2ncnc1-2	mol8308	Cn1cnc(O)c2ncnc1-2
2.12	IUPAC digitized pKa	1	0	Cn1cnc2nc[nH+]c(O)c21,Cn1c[nH+]c2ncnc(O)c21,Cn1c[nH+]c2[nH+]cnc([O-])c21,Cn1cnc2[nH+]cnc(O)c21	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
9.0	IUPAC digitized pKa	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
9.4	IUPAC digitized pKa	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.8	Datawarrior	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.8000002	OCHEM	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.80000019073486	QSARToolbox	0	-1	Cn1cnc2ncnc(O)c21,Cn1c[nH+]c2ncnc([O-])c21,Cn1cnc2[nH+]cnc([O-])c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
4.4	IUPAC digitized pKa	1	0	CC(=CCc1nc[nH+]c2nc[nH]c12)CO,CC(=CCc1[nH+]cnc2nc[nH]c12)CO,CC(=CCc1ncnc2[nH+]c[nH]c12)CO	CC(=CCc1ncnc2nc[nH]c12)CO	mol8311	CC(=CCc1ncnc2nc[nH]c12)CO
9.8	IUPAC digitized pKa	0	-1	CC(=CCc1ncnc2nc[nH]c12)CO	CC(=CCc1ncnc2nc[n-]c12)CO	mol8311	CC(=CCc1ncnc2nc[nH]c12)CO
2.25	IUPAC digitized pKa	1	0	CSc1nc2[nH+]c(O)ncc2[nH]1,CSc1nc2nc(O)[nH+]cc2[nH]1,CSc1[nH]c2cnc(O)nc2[nH+]1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
7.25	IUPAC digitized pKa	0	-1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
12.38	IUPAC digitized pKa	-1	-2	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	CSc1nc2nc([O-])ncc2[n-]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
2.3	AttenGpKa training set	1	0	CSc1nc2[nH+]c(O)ncc2[nH]1,CSc1nc2nc(O)[nH+]cc2[nH]1,CSc1[nH]c2cnc(O)nc2[nH+]1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
7.2	AttenGpKa training set	0	-1	CSc1[nH]c2cnc([O-])nc2[nH+]1,CSc1nc2nc(O)ncc2[nH]1	CSc1nc2nc(O)ncc2[n-]1,CSc1nc2nc([O-])ncc2[nH]1	mol8312	CSc1nc2nc(O)ncc2[nH]1
7.99	IUPAC digitized pKa	0	-1	Cc1nc2nc(S)nc(C)c2[nH]1,Cc1[nH]c2c(C)nc([S-])nc2[nH+]1	Cc1nc2nc(S)nc(C)c2[n-]1,Cc1nc2nc([S-])nc(C)c2[nH]1	mol8313	Cc1nc2nc(S)nc(C)c2[nH]1
11.65	IUPAC digitized pKa	-1	-2	Cc1nc2nc(S)nc(C)c2[n-]1,Cc1nc2nc([S-])nc(C)c2[nH]1	Cc1nc2nc([S-])nc(C)c2[n-]1	mol8313	Cc1nc2nc(S)nc(C)c2[nH]1
2.82	IUPAC digitized pKa	1	0	Cc1ncc2[nH+]c(S)n(C)c2n1,Cc1[nH+]cc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2[nH+]1,Cc1nc2c(c[nH+]1)nc(S)n2C	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	mol8314	Cc1ncc2nc(S)n(C)c2n1
7.66	IUPAC digitized pKa	0	-1	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	Cc1ncc2nc([S-])n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
2.87	AttenGpKa training set	1	0	Cc1ncc2[nH+]c(S)n(C)c2n1,Cc1[nH+]cc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2[nH+]1,Cc1nc2c(c[nH+]1)nc(S)n2C	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	mol8314	Cc1ncc2nc(S)n(C)c2n1
7.61	AttenGpKa training set	0	-1	Cc1ncc2nc([S-])n(C)c2[nH+]1,Cc1ncc2nc(S)n(C)c2n1,Cc1nc2c(c[nH+]1)nc([S-])n2C	Cc1ncc2nc([S-])n(C)c2n1	mol8314	Cc1ncc2nc(S)n(C)c2n1
7.57	IUPAC digitized pKa	0	-1	Cc1nc2nc(S)ncc2[nH]1,Cc1[nH]c2cnc([S-])nc2[nH+]1	Cc1nc2nc(S)ncc2[n-]1,Cc1nc2nc([S-])ncc2[nH]1	mol8315	Cc1nc2nc(S)ncc2[nH]1
11.23	IUPAC digitized pKa	-1	-2	Cc1nc2nc(S)ncc2[n-]1,Cc1nc2nc([S-])ncc2[nH]1	Cc1nc2nc([S-])ncc2[n-]1	mol8315	Cc1nc2nc(S)ncc2[nH]1
1.42	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c([S-])nc[nH+]c21,Cn1cnc2c(S)[nH+]cnc21,Cn1c[nH+]c2c(S)ncnc21,Cn1cnc2c(S)nc[nH+]c21	Cn1cnc2c([S-])nc[nH+]c21,Cn1cnc2c(S)ncnc21,Cn1c[nH+]c2c([S-])ncnc21	mol8316	Cn1cnc2c(S)ncnc21
7.96	IUPAC digitized pKa	0	-1	Cn1cnc2c([S-])nc[nH+]c21,Cn1cnc2c(S)ncnc21,Cn1c[nH+]c2c([S-])ncnc21	Cn1cnc2c([S-])ncnc21	mol8316	Cn1cnc2c(S)ncnc21
7.8	IUPAC digitized pKa	0	-1	Cn1cnc2c([S-])nc[nH+]c21,Cn1cnc2c(S)ncnc21,Cn1c[nH+]c2c([S-])ncnc21	Cn1cnc2c([S-])ncnc21	mol8316	Cn1cnc2c(S)ncnc21
8.42	IUPAC digitized pKa	0	-1	Cc1nc([S-])nc2c1[nH+]c(C)n2C,Cc1nc(S)nc2c1nc(C)n2C	Cc1nc([S-])nc2c1nc(C)n2C	mol8317	Cc1nc(S)nc2c1nc(C)n2C
3.05	IUPAC digitized pKa	1	0	COc1nc(C)c2ncn(C)c2[nH+]1,COc1nc(C)c2[nH+]cn(C)c2n1,COc1nc2c(ncn2C)c(C)[nH+]1	COc1nc(C)c2ncn(C)c2n1	mol8318	COc1nc(C)c2ncn(C)c2n1
3.99	IUPAC digitized pKa	1	0	CNc1ncc2[nH]c[nH+]c2n1,CNc1nc2nc[nH]c2c[nH+]1,CNc1ncc2[nH]cnc2[nH+]1,C[NH2+]c1ncc2[nH]cnc2n1	CNc1ncc2[nH]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
10.37	IUPAC digitized pKa	0	-1	CNc1ncc2[nH]cnc2n1	CNc1ncc2[n-]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
4.01	AttenGpKa training set	1	0	CNc1ncc2[nH]c[nH+]c2n1,CNc1nc2nc[nH]c2c[nH+]1,CNc1ncc2[nH]cnc2[nH+]1,C[NH2+]c1ncc2[nH]cnc2n1	CNc1ncc2[nH]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
10.32	AttenGpKa training set	0	-1	CNc1ncc2[nH]cnc2n1	CNc1ncc2[n-]cnc2n1	mol8319	CNc1ncc2[nH]cnc2n1
2.74	IUPAC digitized pKa	1	0	CSc1nc(C)c2[nH]c(SC)[nH+]c2n1,CSc1nc2nc(SC)[nH+]c(C)c2[nH]1,CSc1nc2[nH+]c(SC)nc(C)c2[nH]1	CSc1nc(C)c2[nH]c(SC)nc2n1	mol8320	CSc1nc(C)c2[nH]c(SC)nc2n1
7.9	IUPAC digitized pKa	0	-1	CSc1nc(C)c2[nH]c(SC)nc2n1	CSc1nc(C)c2[n-]c(SC)nc2n1	mol8320	CSc1nc(C)c2[nH]c(SC)nc2n1
-1.36	IUPAC digitized pKa	2	1	CSc1nc(C)c2[nH]c(SC)[nH+]c2[nH+]1,CSc1nc2[nH+]c(SC)[nH]c2c(C)[nH+]1,CSc1nc2[nH+]c(SC)[nH+]c(C)c2[nH]1	CSc1nc(C)c2[nH]c(SC)[nH+]c2n1,CSc1nc2nc(SC)[nH+]c(C)c2[nH]1,CSc1nc2[nH+]c(SC)nc(C)c2[nH]1	mol8320	CSc1nc(C)c2[nH]c(SC)nc2n1
7.94	IUPAC digitized pKa	0	-1	CSc1nc(C)c2[nH]c(SC)nc2n1	CSc1nc(C)c2[n-]c(SC)nc2n1	mol8320	CSc1nc(C)c2[nH]c(SC)nc2n1
4.07	IUPAC digitized pKa	1	0	CNc1ncnc2c1[nH+]cn2C,C[NH2+]c1ncnc2c1ncn2C,CNc1nc[nH+]c2c1ncn2C,CNc1[nH+]cnc2c1ncn2C	CNc1ncnc2c1ncn2C	mol8321	CNc1ncnc2c1ncn2C
4.12	AttenGpKa training set	1	0	CNc1ncnc2c1[nH+]cn2C,C[NH2+]c1ncnc2c1ncn2C,CNc1nc[nH+]c2c1ncn2C,CNc1[nH+]cnc2c1ncn2C	CNc1ncnc2c1ncn2C	mol8321	CNc1ncnc2c1ncn2C
2.97	IUPAC digitized pKa	1	0	CNc1nc(SC)nc2c1[nH+]cn2C,CNc1nc(SC)[nH+]c2c1ncn2C,C[NH2+]c1nc(SC)nc2c1ncn2C,CNc1[nH+]c(SC)nc2c1ncn2C	CNc1nc(SC)nc2c1ncn2C	mol8322	CNc1nc(SC)nc2c1ncn2C
3.02	AttenGpKa training set	1	0	CNc1nc(SC)nc2c1[nH+]cn2C,CNc1nc(SC)[nH+]c2c1ncn2C,C[NH2+]c1nc(SC)nc2c1ncn2C,CNc1[nH+]c(SC)nc2c1ncn2C	CNc1nc(SC)nc2c1ncn2C	mol8322	CNc1nc(SC)nc2c1ncn2C
4.1	IUPAC digitized pKa	1	0	Cn1cnc2cnc([NH+]3CCCCC3)nc21,Cn1cnc2c[nH+]c(N3CCCCC3)nc21,Cn1c[nH+]c2cnc(N3CCCCC3)nc21,Cn1cnc2cnc(N3CCCCC3)[nH+]c21	Cn1cnc2cnc(N3CCCCC3)nc21	mol8323	Cn1cnc2cnc(N3CCCCC3)nc21
-0.38	IUPAC digitized pKa	2	1	Cn1c[nH+]c2cnc([NH+]3CCCCC3)nc21,Cn1c[nH+]c2cnc(N3CCCCC3)[nH+]c21,Cn1cnc2c[nH+]c([NH+]3CCCCC3)nc21,Cn1c[nH+]c2c[nH+]c(N3CCCCC3)nc21,Cn1cnc2cnc([NH+]3CCCCC3)[nH+]c21,Cn1cnc2c[nH+]c(N3CCCCC3)[nH+]c21	Cn1cnc2cnc([NH+]3CCCCC3)nc21,Cn1cnc2c[nH+]c(N3CCCCC3)nc21,Cn1c[nH+]c2cnc(N3CCCCC3)nc21,Cn1cnc2cnc(N3CCCCC3)[nH+]c21	mol8323	Cn1cnc2cnc(N3CCCCC3)nc21
4.12	IUPAC digitized pKa	1	0	Cn1cnc2c([NH+]3CCCCC3)ncnc21,Cn1cnc2c(N3CCCCC3)[nH+]cnc21,Cn1c[nH+]c2c(N3CCCCC3)ncnc21,Cn1cnc2c(N3CCCCC3)nc[nH+]c21	Cn1cnc2c(N3CCCCC3)ncnc21	mol8324	Cn1cnc2c(N3CCCCC3)ncnc21
4.06	IUPAC digitized pKa	1	0	Cn1c(N2CCCCC2)[nH+]c2cncnc21,Cn1c(N2CCCCC2)nc2c[nH+]cnc21,Cn1c([NH+]2CCCCC2)nc2cncnc21,Cn1c(N2CCCCC2)nc2cnc[nH+]c21	Cn1c(N2CCCCC2)nc2cncnc21	mol8325	Cn1c(N2CCCCC2)nc2cncnc21
0.42	IUPAC digitized pKa	1	0	CS(=O)(=O)c1nc2[nH+]cncc2[nH]1,CS(=O)(=O)c1[nH]c2cncnc2[nH+]1,CS(=O)(=O)c1nc2nc[nH+]cc2[nH]1	CS(=O)(=O)c1nc2ncncc2[nH]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
4.9	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1nc2ncncc2[nH]1	CS(=O)(=O)c1nc2ncncc2[n-]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
4.87	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2ncncc2[nH]1	CS(=O)(=O)c1nc2ncncc2[n-]1	mol8326	CS(=O)(=O)c1nc2ncncc2[nH]1
0.39	IUPAC digitized pKa	3	2	Cn1cnc2c[nH+]c([N+](C)(C)C)[nH+]c21,Cn1c[nH+]c2c[nH+]c([N+](C)(C)C)nc21,Cn1c[nH+]c2cnc([N+](C)(C)C)[nH+]c21	Cn1cnc2cnc([N+](C)(C)C)[nH+]c21,Cn1cnc2c[nH+]c([N+](C)(C)C)nc21,Cn1c[nH+]c2cnc([N+](C)(C)C)nc21	mol8327	Cn1cnc2cnc([N+](C)(C)C)nc21
3.97	IUPAC digitized pKa	1	0	c1nc2nc(N3CCCCC3)[nH+]cc2[nH]1,c1[nH]c2cnc(N3CCCCC3)nc2[nH+]1,c1nc2[nH+]c(N3CCCCC3)ncc2[nH]1,c1nc2nc([NH+]3CCCCC3)ncc2[nH]1	c1nc2nc(N3CCCCC3)ncc2[nH]1	mol8328	c1nc2nc(N3CCCCC3)ncc2[nH]1
10.24	IUPAC digitized pKa	0	-1	c1nc2nc(N3CCCCC3)ncc2[nH]1	c1nc2nc(N3CCCCC3)ncc2[n-]1	mol8328	c1nc2nc(N3CCCCC3)ncc2[nH]1
4.33	IUPAC digitized pKa	1	0	c1nc([NH+]2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(N3CCCCC3)c2[nH]1,c1nc2nc[nH+]c(N3CCCCC3)c2[nH]1,c1nc(N2CCCCC2)c2[nH]c[nH+]c2n1	c1nc(N2CCCCC2)c2[nH]cnc2n1	mol8329	c1nc(N2CCCCC2)c2[nH]cnc2n1
10.04	IUPAC digitized pKa	0	-1	c1nc(N2CCCCC2)c2[nH]cnc2n1	c1nc(N2CCCCC2)c2[n-]cnc2n1	mol8329	c1nc(N2CCCCC2)c2[nH]cnc2n1
3.96	IUPAC digitized pKa	0	-1	Clc1nc(Cl)c2[nH]c(Cl)nc2n1	Clc1nc(Cl)c2[n-]c(Cl)nc2n1	mol8330	Clc1nc(Cl)c2[nH]c(Cl)nc2n1
3.89	IUPAC digitized pKa	1	0	Nc1nc2scnc2c(N)[nH+]1,Nc1nc([NH3+])nc2scnc12,Nc1nc([NH3+])c2ncsc2n1,Nc1nc(N)c2ncsc2[nH+]1,Nc1nc(N)c2[nH+]csc2n1	Nc1nc(N)c2ncsc2n1	mol8335	Nc1nc(N)c2ncsc2n1
3.66	IUPAC digitized pKa	1	0	C[NH2+]c1nc(C)nc2scnc12,CNc1nc(C)nc2sc[nH+]c12,CNc1nc(C)[nH+]c2scnc12,CNc1[nH+]c(C)nc2scnc12	CNc1nc(C)nc2scnc12	mol8336	CNc1nc(C)nc2scnc12
3.71	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc2scnc12,CNc1nc(C)nc2sc[nH+]c12,CNc1nc(C)[nH+]c2scnc12,CNc1[nH+]c(C)nc2scnc12	CNc1nc(C)nc2scnc12	mol8336	CNc1nc(C)nc2scnc12
6.51	IUPAC digitized pKa	0	-1	Nc1ncc2nn[nH]c2n1	Nc1ncc2nn[n-]c2n1	mol8337	Nc1ncc2nn[nH]c2n1
1.32	IUPAC digitized pKa	1	0	Nc1nc2[nH]nnc2c[nH+]1,Nc1ncc2nn[nH]c2[nH+]1,[NH3+]c1ncc2nn[nH]c2n1,Nc1ncc2n[nH+][nH]c2n1,Nc1ncc2[nH+]n[nH]c2n1	Nc1ncc2nn[nH]c2n1	mol8337	Nc1ncc2nn[nH]c2n1
2.65	IUPAC digitized pKa	1	0	Nc1ncnc2[nH][nH+]nc12,[NH3+]c1ncnc2[nH]nnc12,Nc1ncnc2[nH]n[nH+]c12,Nc1nc[nH+]c2[nH]nnc12,Nc1[nH+]cnc2[nH]nnc12	Nc1ncnc2[nH]nnc12	mol8338	Nc1ncnc2[nH]nnc12
6.29	IUPAC digitized pKa	0	-1	Nc1ncnc2[nH]nnc12	Nc1ncnc2[n-]nnc12	mol8338	Nc1ncnc2[nH]nnc12
6.59	IUPAC digitized pKa	0	-1	Nc1nc(O)c2nn[nH]c2n1,Nc1nc([O-])c2n[nH+][nH]c2n1,Nc1nc([O-])c2nn[nH]c2[nH+]1,[NH3+]c1nc([O-])c2nn[nH]c2n1,Nc1nc([O-])c2[nH+]n[nH]c2n1	Nc1nc(O)c2nn[n-]c2n1,Nc1nc([O-])c2nn[nH]c2n1	mol8339	Nc1nc(O)c2nn[nH]c2n1
6.63	IUPAC digitized pKa	0	-1	Cc1nc(N)nc2[nH]nnc12	Cc1nc(N)nc2[n-]nnc12	mol8340	Cc1nc(N)nc2[nH]nnc12
3.49	IUPAC digitized pKa	1	0	Cn1nc2ncnc([NH3+])c2n1,Cn1nc2nc[nH+]c(N)c2n1,Cn1nc2c(N)ncnc2[nH+]1,Cn1nc2[nH+]cnc(N)c2n1,Cn1nc2ncnc(N)c2[nH+]1	Cn1nc2ncnc(N)c2n1	mol8342	Cn1nc2ncnc(N)c2n1
2.4	IUPAC digitized pKa	1	0	Cn1n[nH+]c2ncnc(N)c21,Cn1[nH+]nc2ncnc(N)c21,Cn1nnc2[nH+]cnc(N)c21,Cn1nnc2ncnc([NH3+])c21,Cn1nnc2nc[nH+]c(N)c21	Cn1nnc2ncnc(N)c21	mol8343	Cn1nnc2ncnc(N)c21
-0.05	IUPAC digitized pKa	2	1	Nc1[nH+]cnc2c1[nH+]nn2Cc1ccccc1,Nc1nc[nH+]c2c1[nH+]nn2Cc1ccccc1,[NH3+]c1ncnc2c1n[nH+]n2Cc1ccccc1,[NH3+]c1ncnc2c1[nH+]nn2Cc1ccccc1,Nc1nc[nH+]c2c1n[nH+]n2Cc1ccccc1,Nc1[nH+]cnc2c1n[nH+]n2Cc1ccccc1,[NH3+]c1nc[nH+]c2c1nnn2Cc1ccccc1,[NH3+]c1[nH+]cnc2c1nnn2Cc1ccccc1,Nc1[nH+]c[nH+]c2c1nnn2Cc1ccccc1,Nc1ncnc2c1[nH+][nH+]n2Cc1ccccc1	Nc1nc[nH+]c2c1nnn2Cc1ccccc1,Nc1[nH+]cnc2c1nnn2Cc1ccccc1,[NH3+]c1ncnc2c1nnn2Cc1ccccc1,Nc1ncnc2c1n[nH+]n2Cc1ccccc1,Nc1ncnc2c1[nH+]nn2Cc1ccccc1	mol8344	Nc1ncnc2c1nnn2Cc1ccccc1
5.62	IUPAC digitized pKa	1	0	C1=Nc2[nH+]n(Cc3ccccc3)nc2CN1,C1=Nc2nn(Cc3ccccc3)[nH+]c2CN1,C1=[NH+]c2nn(Cc3ccccc3)nc2CN1	C1=Nc2nn(Cc3ccccc3)nc2CN1	mol8345	C1=Nc2nn(Cc3ccccc3)nc2CN1
3.68	IUPAC digitized pKa	1	0	Nc1nc(N)c2[nH+]n[nH]c2n1,Nc1nc([NH3+])c2nn[nH]c2n1,Nc1nc2[nH]nnc2c(N)[nH+]1,Nc1nc([NH3+])nc2[nH]nnc12,Nc1nc(N)c2nn[nH]c2[nH+]1,Nc1nc(N)c2n[nH+][nH]c2n1	Nc1nc(N)c2nn[nH]c2n1	mol8346	Nc1nc(N)c2nn[nH]c2n1
7.58	IUPAC digitized pKa	0	-1	Nc1nc(N)c2nn[nH]c2n1	Nc1nc(N)c2nn[n-]c2n1	mol8346	Nc1nc(N)c2nn[nH]c2n1
5.6	IUPAC digitized pKa	1	0	C1=Nc2[nH]n[nH+]c2CN1,C1=Nc2[nH][nH+]nc2CN1,C1=[NH+]c2[nH]nnc2CN1	C1=Nc2[nH]nnc2CN1	mol8347	C1=Nc2[nH]nnc2CN1
8.97	IUPAC digitized pKa	0	-1	C1=Nc2[nH]nnc2CN1	C1=Nc2[n-]nnc2CN1	mol8347	C1=Nc2[nH]nnc2CN1
6.16	IUPAC digitized pKa	1	0	CC1=[NH+]c2[nH]nnc2CN1,CC1=Nc2[nH]n[nH+]c2CN1,CC1=Nc2[nH][nH+]nc2CN1	CC1=Nc2[nH]nnc2CN1	mol8348	CC1=Nc2[nH]nnc2CN1
9.47	IUPAC digitized pKa	0	-1	CC1=Nc2[nH]nnc2CN1	CC1=Nc2[n-]nnc2CN1	mol8348	CC1=Nc2[nH]nnc2CN1
3.34	IUPAC digitized pKa	1	0	Cn1nnc2c(N[NH3+])ncnc21,Cn1n[nH+]c2c(NN)ncnc21,Cn1nnc2c(NN)nc[nH+]c21,Cn1nnc2c([NH2+]N)ncnc21,Cn1[nH+]nc2c(NN)ncnc21,Cn1nnc2c(NN)[nH+]cnc21	Cn1nnc2c(NN)ncnc21	mol8350	Cn1nnc2c(NN)ncnc21
4.1	IUPAC digitized pKa	1	0	Cn1nc2ncnc([NH2+]N)c2n1,Cn1nc2c(NN)ncnc2[nH+]1,Cn1nc2nc[nH+]c(NN)c2n1,Cn1nc2ncnc(N[NH3+])c2n1,Cn1nc2[nH+]cnc(NN)c2n1,Cn1nc2ncnc(NN)c2[nH+]1	Cn1nc2ncnc(NN)c2n1	mol8351	Cn1nc2ncnc(NN)c2n1
-1.61	IUPAC digitized pKa	2	1	Oc1ncc2[nH+]n[nH]c2[nH+]1,Oc1nc2[nH]n[nH+]c2c[nH+]1,Oc1[nH+]cc2nn[nH]c2[nH+]1,Oc1ncc2n[nH+][nH]c2[nH+]1,Oc1ncc2[nH+][nH+][nH]c2n1,Oc1nc2[nH][nH+]nc2c[nH+]1	Oc1ncc2[nH+]n[nH]c2n1,[O-]c1ncc2[nH+][nH+][nH]c2n1,Oc1ncc2n[nH+][nH]c2n1,Oc1nc2[nH]nnc2c[nH+]1,Oc1ncc2nn[nH]c2[nH+]1	mol8352	Oc1ncc2nn[nH]c2n1
6.56	IUPAC digitized pKa	0	-1	Oc1ncc2nn[nH]c2n1,[O-]c1ncc2[nH+]n[nH]c2n1,[O-]c1ncc2n[nH+][nH]c2n1	[O-]c1ncc2nn[nH]c2n1,Oc1ncc2nn[n-]c2n1	mol8352	Oc1ncc2nn[nH]c2n1
10.21	IUPAC digitized pKa	-1	-2	[O-]c1ncc2nn[nH]c2n1,Oc1ncc2nn[n-]c2n1	[O-]c1ncc2nn[n-]c2n1	mol8352	Oc1ncc2nn[nH]c2n1
-1.6	IUPAC digitized pKa	2	1	Oc1nc[nH+]c2[nH]n[nH+]c12,Oc1[nH+]cnc2[nH]n[nH+]c12,[O-]c1nc[nH+]c2[nH][nH+][nH+]c12,Oc1[nH+]cnc2[nH][nH+]nc12,Oc1nc[nH+]c2[nH][nH+]nc12,Oc1ncnc2[nH][nH+][nH+]c12,Oc1[nH+]c[nH+]c2[nH]nnc12	[O-]c1nc[nH+]c2[nH]n[nH+]c12,Oc1ncnc2[nH]n[nH+]c12,Oc1[nH+]cnc2[nH]nnc12,Oc1nc[nH+]c2[nH]nnc12,[O-]c1nc[nH+]c2[nH][nH+]nc12,Oc1ncnc2[nH][nH+]nc12,[O-]c1ncnc2[nH][nH+][nH+]c12	mol8353	Oc1ncnc2[nH]nnc12
5.19	IUPAC digitized pKa	0	-1	[O-]c1ncnc2[nH]n[nH+]c12,[O-]c1ncnc2[nH][nH+]nc12,Oc1ncnc2[nH]nnc12,[O-]c1nc[nH+]c2[nH]nnc12	Oc1ncnc2[n-]nnc12,[O-]c1ncnc2[nH]nnc12	mol8353	Oc1ncnc2[nH]nnc12
10.83	IUPAC digitized pKa	-1	-2	Oc1ncnc2[n-]nnc12,[O-]c1ncnc2[nH]nnc12	[O-]c1ncnc2[n-]nnc12	mol8353	Oc1ncnc2[nH]nnc12
5.41	IUPAC digitized pKa	0	-1	Cc1nc([O-])nc2[nH][nH+]nc12,Cc1nc(O)nc2[nH]nnc12,Cc1nc([O-])nc2[nH]n[nH+]c12	Cc1nc(O)nc2[n-]nnc12,Cc1nc([O-])nc2[nH]nnc12	mol8354	Cc1nc(O)nc2[nH]nnc12
10.79	IUPAC digitized pKa	-1	-2	Cc1nc(O)nc2[n-]nnc12,Cc1nc([O-])nc2[nH]nnc12	Cc1nc([O-])nc2[n-]nnc12	mol8354	Cc1nc(O)nc2[nH]nnc12
-0.6	IUPAC digitized pKa	1	0	Cn1[nH+]c2ncnc([O-])c2[nH+]1,Cn1nc2[nH+]cnc(O)c2n1,Cn1nc2c([O-])nc[nH+]c2[nH+]1,Cn1nc2nc[nH+]c(O)c2n1,Cn1nc2ncnc(O)c2[nH+]1,Cn1nc2[nH+]cnc([O-])c2[nH+]1,Cn1nc2c(O)ncnc2[nH+]1	Cn1nc2c([O-])ncnc2[nH+]1,Cn1nc2[nH+]cnc([O-])c2n1,Cn1nc2ncnc([O-])c2[nH+]1,Cn1nc2ncnc(O)c2n1	mol8355	Cn1nc2ncnc(O)c2n1
8.83	IUPAC digitized pKa	0	-1	Cn1nc2c([O-])ncnc2[nH+]1,Cn1nc2[nH+]cnc([O-])c2n1,Cn1nc2ncnc([O-])c2[nH+]1,Cn1nc2ncnc(O)c2n1	Cn1nc2ncnc([O-])c2n1	mol8355	Cn1nc2ncnc(O)c2n1
7.16	IUPAC digitized pKa	-1	-2	[S-]c1ncnc2[nH]nnc12,Sc1ncnc2[n-]nnc12	[S-]c1ncnc2[n-]nnc12	mol8356	Sc1ncnc2[nH]nnc12
4.6	Datawarrior	0	-1	[S-]c1ncnc2[nH]n[nH+]c12,[S-]c1nc[nH+]c2[nH]nnc12,Sc1ncnc2[nH]nnc12,[S-]c1ncnc2[nH][nH+]nc12	[S-]c1ncnc2[nH]nnc12,Sc1ncnc2[n-]nnc12	mol8356	Sc1ncnc2[nH]nnc12
4.5999999	OCHEM	0	-1	[S-]c1ncnc2[nH]n[nH+]c12,[S-]c1nc[nH+]c2[nH]nnc12,Sc1ncnc2[nH]nnc12,[S-]c1ncnc2[nH][nH+]nc12	[S-]c1ncnc2[nH]nnc12,Sc1ncnc2[n-]nnc12	mol8356	Sc1ncnc2[nH]nnc12
1.08	IUPAC digitized pKa	1	0	Cc1nc2[nH]nnc2c[nH+]1,Cc1ncc2nn[nH]c2[nH+]1,Cc1ncc2n[nH+][nH]c2n1,Cc1ncc2[nH+]n[nH]c2n1	Cc1ncc2nn[nH]c2n1	mol8358	Cc1ncc2nn[nH]c2n1
3.13	IUPAC digitized pKa	1	0	Cn1nc2c[nH+]cnc2n1,Cn1nc2cncnc2[nH+]1,Cn1nc2cnc[nH+]c2n1,Cn1nc2ncncc2[nH+]1	Cn1nc2cncnc2n1	mol8359	Cn1nc2cncnc2n1
4.0	IUPAC digitized pKa	1	0	Cn1[nH+]nc2ncncc21,Cn1nnc2[nH+]cncc21,Cn1nnc2nc[nH+]cc21,Cn1n[nH+]c2ncncc21	Cn1nnc2ncncc21	mol8360	Cn1nnc2ncncc21
5.12	IUPAC digitized pKa	0	-1	Cc1ncnc2[nH]nnc12	Cc1ncnc2[n-]nnc12	mol8361	Cc1ncnc2[nH]nnc12
3.72	IUPAC digitized pKa	1	0	CNc1nc[nH+]c2nn(C)nc12,CNc1ncnc2nn(C)[nH+]c12,C[NH2+]c1ncnc2nn(C)nc12,CNc1[nH+]cnc2nn(C)nc12,CNc1ncnc2[nH+]n(C)nc12	CNc1ncnc2nn(C)nc12	mol8362	CNc1ncnc2nn(C)nc12
2.74	IUPAC digitized pKa	1	0	CNc1nc[nH+]c2nnn(C)c12,CNc1ncnc2n[nH+]n(C)c12,C[NH2+]c1ncnc2nnn(C)c12,CNc1[nH+]cnc2nnn(C)c12,CNc1ncnc2[nH+]nn(C)c12	CNc1ncnc2nnn(C)c12	mol8363	CNc1ncnc2nnn(C)c12
5.45	IUPAC digitized pKa	0	-1	CSc1nc(C)c2nn[nH]c2n1	CSc1nc(C)c2nn[n-]c2n1	mol8365	CSc1nc(C)c2nn[nH]c2n1
5.23	IUPAC digitized pKa	0	-1	CSc1ncc2nn[nH]c2n1	CSc1ncc2nn[n-]c2n1	mol8366	CSc1ncc2nn[nH]c2n1
8.03	IUPAC digitized pKa	1	0	O=C1NC[C@@H]2N=N[NH2+][C@@H]2N1,O=C1NC[C@@H]2N=[NH+]N[C@@H]2N1	O=C1NC[C@@H]2N=NN[C@@H]2N1	mol8367	O=C1NCC2N=NNC2N1
14.48	IUPAC digitized pKa	-1	-2	O=C1NC[C@@H]2N=N[N-][C@@H]2N1	O=C1[N-]C[C@@H]2N=NN[C@@H]2[N-]1,O=C1[N-]C[C@@H]2N=N[N-][C@@H]2N1,O=C1[N-][C@H]2[N-]N=N[C@H]2CN1	mol8367	O=C1NCC2N=NNC2N1
9.29	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
9.28999996185303	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
9.0	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,[NH3+]c1c2ccccc2nc2cc(Cl)ccc12	Nc1c2ccccc2nc2cc(Cl)ccc12	mol8368	Nc1c2ccccc2nc2cc(Cl)ccc12
8.94	IUPAC digitized pKa	1	0	COc1ccc2[nH+]c3cc(Cl)ccc3c(N)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH3+])c2c1	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1	mol8369	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
8.6	AttenGpKa training set	1	0	COc1ccc2[nH+]c3cc(Cl)ccc3c(N)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH3+])c2c1	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1	mol8369	COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
9.61	IUPAC digitized pKa	1	0	COc1ccc2nc3ccccc3c([NH3+])c2c1,COc1ccc2[nH+]c3ccccc3c(N)c2c1	COc1ccc2nc3ccccc3c(N)c2c1	mol8370	COc1ccc2nc3ccccc3c(N)c2c1
9.60999965667725	QSARToolbox	1	0	COc1ccc2nc3ccccc3c([NH3+])c2c1,COc1ccc2[nH+]c3ccccc3c(N)c2c1	COc1ccc2nc3ccccc3c(N)c2c1	mol8370	COc1ccc2nc3ccccc3c(N)c2c1
9.6	AttenGpKa training set	1	0	COc1ccc2nc3ccccc3c([NH3+])c2c1,COc1ccc2[nH+]c3ccccc3c(N)c2c1	COc1ccc2nc3ccccc3c(N)c2c1	mol8370	COc1ccc2nc3ccccc3c(N)c2c1
3.9	IUPAC digitized pKa	1	0	Cc1cccc2cc3cccc(N)c3[nH+]c12,Cc1cccc2cc3cccc([NH3+])c3nc12	Cc1cccc2cc3cccc(N)c3nc12	mol8371	Cc1cccc2cc3cccc(N)c3nc12
3.90000009536743	QSARToolbox	1	0	Cc1cccc2cc3cccc(N)c3[nH+]c12,Cc1cccc2cc3cccc([NH3+])c3nc12	Cc1cccc2cc3cccc(N)c3nc12	mol8371	Cc1cccc2cc3cccc(N)c3nc12
10.24	IUPAC digitized pKa	1	0	Cc1cccc2c(N)c3ccccc3[nH+]c12,Cc1cccc2c([NH3+])c3ccccc3nc12	Cc1cccc2c(N)c3ccccc3nc12	mol8372	Cc1cccc2c(N)c3ccccc3nc12
1.24000000953674	QSARToolbox	2	1	Cc1cccc2c([NH3+])c3ccccc3[nH+]c12	Cc1cccc2c(N)c3ccccc3[nH+]c12,Cc1cccc2c([NH3+])c3ccccc3nc12	mol8372	Cc1cccc2c(N)c3ccccc3nc12
10.2	AttenGpKa training set	1	0	Cc1cccc2c(N)c3ccccc3[nH+]c12,Cc1cccc2c([NH3+])c3ccccc3nc12	Cc1cccc2c(N)c3ccccc3nc12	mol8372	Cc1cccc2c(N)c3ccccc3nc12
9.95	IUPAC digitized pKa	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.8	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
10.0	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.85	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.94999980926514	QSARToolbox	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
9.9	AttenGpKa training set	1	0	[NH3+]c1c2c(nc3ccccc13)CCCC2,Nc1c2c([nH+]c3ccccc13)CCCC2	Nc1c2c(nc3ccccc13)CCCC2	mol125	Nc1c2c(nc3ccccc13)CCCC2
4.07	IUPAC digitized pKa	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
2.55	IUPAC digitized pKa	3	2	[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12	Nc1cccc2cc3cccc([NH3+])c3[nH+]c12,[NH3+]c1cccc2cc3cccc([NH3+])c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
4.69999980926514	QSARToolbox	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
2.54999995231628	QSARToolbox	3	2	[NH3+]c1cccc2cc3cccc([NH3+])c3[nH+]c12	Nc1cccc2cc3cccc([NH3+])c3[nH+]c12,[NH3+]c1cccc2cc3cccc([NH3+])c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
4.3	AttenGpKa training set	1	0	Nc1cccc2cc3cccc([NH3+])c3nc12,Nc1cccc2cc3cccc(N)c3[nH+]c12	Nc1cccc2cc3cccc(N)c3nc12	mol8373	Nc1cccc2cc3cccc(N)c3nc12
4.51	IUPAC digitized pKa	1	0	Cc1cccc2cc3cccc(C)c3[nH+]c12	Cc1cccc2cc3cccc(C)c3nc12	mol8374	Cc1cccc2cc3cccc(C)c3nc12
4.51000022888184	QSARToolbox	1	0	Cc1cccc2cc3cccc(C)c3[nH+]c12	Cc1cccc2cc3cccc(C)c3nc12	mol8374	Cc1cccc2cc3cccc(C)c3nc12
9.08	IUPAC digitized pKa	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
9.30000019073486	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
9.0	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
9.80000019073486	QSARToolbox	1	0	CN(C)c1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1c2ccccc2nc2ccccc12	CN(C)c1c2ccccc2nc2ccccc12	mol8375	CN(C)c1c2ccccc2nc2ccccc12
7.1	IUPAC digitized pKa	1	0	NNc1c2ccccc2[nH+]c2ccccc12,[NH3+]Nc1c2ccccc2nc2ccccc12,N[NH2+]c1c2ccccc2nc2ccccc12	NNc1c2ccccc2nc2ccccc12	mol8376	NNc1c2ccccc2nc2ccccc12
7.09999990463257	QSARToolbox	1	0	NNc1c2ccccc2[nH+]c2ccccc12,[NH3+]Nc1c2ccccc2nc2ccccc12,N[NH2+]c1c2ccccc2nc2ccccc12	NNc1c2ccccc2nc2ccccc12	mol8376	NNc1c2ccccc2nc2ccccc12
5.47	IUPAC digitized pKa	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
3.82	Datawarrior	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
3.8199999	OCHEM	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
4.8	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3cc2c1	COc1ccc2nc3ccccc3cc2c1	mol8377	COc1ccc2nc3ccccc3cc2c1
5.26	IUPAC digitized pKa	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
5.26000022888184	QSARToolbox	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
4.7	AttenGpKa training set	1	0	COc1cccc2cc3ccccc3[nH+]c12	COc1cccc2cc3ccccc3nc12	mol8378	COc1cccc2cc3ccccc3nc12
5.74	IUPAC digitized pKa	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
5.73999977111816	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
5.1	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3ccccc3cc2c1	Cc1ccc2nc3ccccc3cc2c1	mol8379	Cc1ccc2nc3ccccc3cc2c1
5.6	IUPAC digitized pKa	1	0	Cc1cccc2cc3ccccc3[nH+]c12	Cc1cccc2cc3ccccc3nc12	mol8380	Cc1cccc2cc3ccccc3nc12
4.5	Datawarrior	1	0	Cc1cccc2cc3ccccc3[nH+]c12	Cc1cccc2cc3ccccc3nc12	mol8380	Cc1cccc2cc3ccccc3nc12
10.43	IUPAC digitized pKa	1	0	CNc1c2ccccc2[nH+]c2ccccc12,C[NH2+]c1c2ccccc2nc2ccccc12	CNc1c2ccccc2nc2ccccc12	mol8381	CNc1c2ccccc2nc2ccccc12
1.42999994754791	QSARToolbox	2	1	C[NH2+]c1c2ccccc2[nH+]c2ccccc12	CNc1c2ccccc2[nH+]c2ccccc12,C[NH2+]c1c2ccccc2nc2ccccc12	mol8381	CNc1c2ccccc2nc2ccccc12
10.1	AttenGpKa training set	1	0	CNc1c2ccccc2[nH+]c2ccccc12,C[NH2+]c1c2ccccc2nc2ccccc12	CNc1c2ccccc2nc2ccccc12	mol8381	CNc1c2ccccc2nc2ccccc12
6.38	IUPAC digitized pKa	1	0	c1ccc2[nH+]c3c(cc2c1)CCCC3	c1ccc2nc3c(cc2c1)CCCC3	mol8383	c1ccc2nc3c(cc2c1)CCCC3
6.38000011444092	QSARToolbox	1	0	c1ccc2[nH+]c3c(cc2c1)CCCC3	c1ccc2nc3c(cc2c1)CCCC3	mol8383	c1ccc2nc3c(cc2c1)CCCC3
10.2	IUPAC digitized pKa	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.65	Datawarrior	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.4	Organic Oxygen Acids and Nitrogen Bases	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.23	OCHEM	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.16	OCHEM	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.32	OCHEM	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
3.35	Baltruschat ChEMBL	2	1	C[NH2+]CCC[NH+]1c2ccccc2CCc2ccccc21	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
9.8	Baltruschat ChEMBL	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
5.32	Baltruschat ChEMBL	2	1	C[NH2+]CCC[NH+]1c2ccccc2CCc2ccccc21	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.0	Baltruschat ChEMBL	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.6499996185303	QSARToolbox	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.3	Jensen	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
10.22	AttenGpKa training set	1	0	CNCCC[NH+]1c2ccccc2CCc2ccccc21,C[NH2+]CCCN1c2ccccc2CCc2ccccc21	CNCCCN1c2ccccc2CCc2ccccc21	mol120	CNCCCN1c2ccccc2CCc2ccccc21
9.5	IUPAC digitized pKa	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
9.4	Organic Oxygen Acids and Nitrogen Bases	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
9.45	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
9.51	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
2.1	Baltruschat ChEMBL	2	1	C[NH+](C)CCC[NH+]1c2ccccc2CCc2ccccc21	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
3.52	Baltruschat ChEMBL	2	1	C[NH+](C)CCC[NH+]1c2ccccc2CCc2ccccc21	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
10.2	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
9.6	Jensen	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
9.26	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,C[NH+](C)CCCN1c2ccccc2CCc2ccccc21	CN(C)CCCN1c2ccccc2CCc2ccccc21	mol97	CN(C)CCCN1c2ccccc2CCc2ccccc21
7.91	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]c(N)c3cccc(C)c3c12,Cc1cccc2nc([NH3+])c3cccc(C)c3c12	Cc1cccc2nc(N)c3cccc(C)c3c12	mol8387	Cc1cccc2nc(N)c3cccc(C)c3c12
7.90999984741211	QSARToolbox	1	0	Cc1cccc2[nH+]c(N)c3cccc(C)c3c12,Cc1cccc2nc([NH3+])c3cccc(C)c3c12	Cc1cccc2nc(N)c3cccc(C)c3c12	mol8387	Cc1cccc2nc(N)c3cccc(C)c3c12
7.49	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]c(N)c3ccccc3c12,Cc1cccc2nc([NH3+])c3ccccc3c12	Cc1cccc2nc(N)c3ccccc3c12	mol8388	Cc1cccc2nc(N)c3ccccc3c12
7.48999977111816	QSARToolbox	1	0	Cc1cccc2[nH+]c(N)c3ccccc3c12,Cc1cccc2nc([NH3+])c3ccccc3c12	Cc1cccc2nc(N)c3ccccc3c12	mol8388	Cc1cccc2nc(N)c3ccccc3c12
7.51	IUPAC digitized pKa	1	0	Cc1cccc2c([NH3+])nc3ccccc3c12,Cc1cccc2c(N)[nH+]c3ccccc3c12	Cc1cccc2c(N)nc3ccccc3c12	mol8389	Cc1cccc2c(N)nc3ccccc3c12
7.51000022888184	QSARToolbox	1	0	Cc1cccc2c([NH3+])nc3ccccc3c12,Cc1cccc2c(N)[nH+]c3ccccc3c12	Cc1cccc2c(N)nc3ccccc3c12	mol8389	Cc1cccc2c(N)nc3ccccc3c12
4.96	IUPAC digitized pKa	1	0	Cc1cccc2c[nH+]c3cccc(C)c3c12	Cc1cccc2cnc3cccc(C)c3c12	mol8390	Cc1cccc2cnc3cccc(C)c3c12
4.96000003814697	QSARToolbox	1	0	Cc1cccc2c[nH+]c3cccc(C)c3c12	Cc1cccc2cnc3cccc(C)c3c12	mol8390	Cc1cccc2cnc3cccc(C)c3c12
4.7	IUPAC digitized pKa	1	0	Cc1cccc2[nH+]cc3ccccc3c12	Cc1cccc2ncc3ccccc3c12	mol8391	Cc1cccc2ncc3ccccc3c12
4.69999980926514	QSARToolbox	1	0	Cc1cccc2[nH+]cc3ccccc3c12	Cc1cccc2ncc3ccccc3c12	mol8391	Cc1cccc2ncc3ccccc3c12
4.76	IUPAC digitized pKa	1	0	Cc1ccc2c(c1)[nH+]cc1ccccc12	Cc1ccc2c(c1)ncc1ccccc12	mol8392	Cc1ccc2c(c1)ncc1ccccc12
4.76000022888184	QSARToolbox	1	0	Cc1ccc2c(c1)[nH+]cc1ccccc12	Cc1ccc2c(c1)ncc1ccccc12	mol8392	Cc1ccc2c(c1)ncc1ccccc12
4.93	IUPAC digitized pKa	1	0	Cc1ccc2c(c[nH+]c3ccccc32)c1	Cc1ccc2c(cnc3ccccc32)c1	mol8393	Cc1ccc2c(cnc3ccccc32)c1
4.92999982833862	QSARToolbox	1	0	Cc1ccc2c(c[nH+]c3ccccc32)c1	Cc1ccc2c(cnc3ccccc32)c1	mol8393	Cc1ccc2c(cnc3ccccc32)c1
4.6	IUPAC digitized pKa	1	0	Cc1cccc2c[nH+]c3ccccc3c12	Cc1cccc2cnc3ccccc3c12	mol8394	Cc1cccc2cnc3ccccc3c12
4.59999990463257	QSARToolbox	1	0	Cc1cccc2c[nH+]c3ccccc3c12	Cc1cccc2cnc3ccccc3c12	mol8394	Cc1cccc2cnc3ccccc3c12
7.3	IUPAC digitized pKa	1	0	c1ccc2c(c1)C[NH+]1CCN2C1,c1ccc2c(c1)CN1CC[NH+]2C1	c1ccc2c(c1)CN1CCN2C1	mol8395	c1ccc2c(c1)CN1CCN2C1
7.3	IUPAC digitized pKa	1	0	c1ccc2c(c1)CN1CCC[NH+]2C1,c1ccc2c(c1)C[NH+]1CCCN2C1	c1ccc2c(c1)CN1CCCN2C1	mol8396	c1ccc2c(c1)CN1CCCN2C1
7.5	IUPAC digitized pKa	1	0	C[C@@H]1N2CCC[NH+]1Cc1ccccc12,C[C@H]1N2CCC[NH+]1c1ccccc1C2	C[C@H]1N2CCCN1c1ccccc1C2	mol8397	CC1N2CCCN1c1ccccc1C2
4.2	IUPAC digitized pKa	1	0	Brc1cc2ccc[nH+]c2c2ncccc12,Brc1cc2cccnc2c2[nH+]cccc12	Brc1cc2cccnc2c2ncccc12	mol8404	Brc1cc2cccnc2c2ncccc12
4.1999998	OCHEM	1	0	Brc1cc2ccc[nH+]c2c2ncccc12,Brc1cc2cccnc2c2[nH+]cccc12	Brc1cc2cccnc2c2ncccc12	mol8404	Brc1cc2cccnc2c2ncccc12
4.19999980926514	QSARToolbox	1	0	Brc1cc2ccc[nH+]c2c2ncccc12,Brc1cc2cccnc2c2[nH+]cccc12	Brc1cc2cccnc2c2ncccc12	mol8404	Brc1cc2cccnc2c2ncccc12
8.6	IUPAC digitized pKa	1	0	NC(=O)C1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,NC(=O)C1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8406	NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.8	IUPAC digitized pKa	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.59	Datawarrior	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
8.11	OCHEM	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.5899999	OCHEM	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
8.5	OCHEM	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
4.1	OCHEM	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.72	Baltruschat ChEMBL	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.9	Baltruschat ChEMBL	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
8.04	Baltruschat ChEMBL	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.58999991416931	QSARToolbox	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.82000017166138	QSARToolbox	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.64	AttenGpKa training set	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.76	AttenGpKa training set	1	0	OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8407	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
9.15	IUPAC digitized pKa	1	0	COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	mol8409	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
9.06999969482422	QSARToolbox	1	0	COc1ccc2c(c1)[NH+](C[C@@H](C)CN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(C[C@@H](C)C[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	mol8409	COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
9.2	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.41	IUPAC digitized pKa	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.21	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.4	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.07	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.40999984741211	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
8.32999992370606	QSARToolbox	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.31	AttenGpKa training set	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	mol8410	CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
9.5	IUPAC digitized pKa	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.16	IUPAC digitized pKa	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
8.9	OCHEM	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
8.82	OCHEM	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.25	QSARToolbox	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.33	AttenGpKa training set	1	0	CSc1ccc2c(c1)[NH+](CC[C@H]1CCCCN1C)c1ccccc1S2,CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2	CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2	mol8411	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9.7	IUPAC digitized pKa	1	0	CN1CCC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol8412	CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
9.3	AttenGpKa training set	1	0	CN1CCC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol8412	CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
4.99	IUPAC digitized pKa	1	0	Nc1nc([NH3+])c2c(n1)Nc1ccccc1S2,Nc1nc(N)c2c([nH+]1)Nc1ccccc1S2,Nc1nc([NH3+])nc2c1Sc1ccccc1N2,Nc1nc2c(c(N)[nH+]1)Sc1ccccc1N2,Nc1nc(N)c2c(n1)[NH2+]c1ccccc1S2	Nc1nc(N)c2c(n1)Nc1ccccc1S2	mol8416	Nc1nc(N)c2c(n1)Nc1ccccc1S2
3.2	IUPAC digitized pKa	3	2	CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH+]=C2N[C@H]1[NH3+]	CN1C(=O)[C@H]2N[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH+]=C2N[C@H]1[NH3+],CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH+]=C2N[C@H]1N,CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3N=C2N[C@H]1[NH3+]	mol8418	CN1C(=O)C2NC3OC(CO)C(O)C(O)C3N=C2NC1N
4.48	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]cc3ccccc3c12	c1ccc2c(c1)ccc1ncc3ccccc3c12	mol8422	c1ccc2c(c1)ccc1ncc3ccccc3c12
6.67	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccc3ccccc3c2c2ccccc12,Nc1[nH+]c2ccc3ccccc3c2c2ccccc12	Nc1nc2ccc3ccccc3c2c2ccccc12	mol8423	Nc1nc2ccc3ccccc3c2c2ccccc12
4.44	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1c[nH+]c3ccccc3c12	c1ccc2c(c1)ccc1cnc3ccccc3c12	mol8424	c1ccc2c(c1)ccc1cnc3ccccc3c12
6.64	IUPAC digitized pKa	1	0	[NH3+]c1nc2ccccc2c2c1ccc1ccccc12,Nc1[nH+]c2ccccc2c2c1ccc1ccccc12	Nc1nc2ccccc2c2c1ccc1ccccc12	mol8425	Nc1nc2ccccc2c2c1ccc1ccccc12
9.8	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	CN1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2	mol8429	CN1C2CC=C(C(=O)O)C1CC2
3.8	IUPAC digitized pKa	1	0	C[NH+]1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	mol8429	CN1C2CC=C(C(=O)O)C1CC2
3.9300001	OCHEM	1	0	C[NH+]1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	mol8429	CN1C2CC=C(C(=O)O)C1CC2
10.85	OCHEM	0	-1	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	CN1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2	mol8429	CN1C2CC=C(C(=O)O)C1CC2
6.91	IUPAC digitized pKa	1	0	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	mol8430	CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
6.89	IUPAC digitized pKa	1	0	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	mol8431	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
6.89	IUPAC digitized pKa	1	0	CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3[NH+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	mol8432	CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
6.9	IUPAC digitized pKa	1	0	C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol8433	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
6.45	IUPAC digitized pKa	1	0	CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3[NH+](C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O	mol8434	CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
6.4	IUPAC digitized pKa	1	0	C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol8435	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
6.3	OCHEM	1	0	C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol8435	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
7.26	OCHEM	1	0	C[NH+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol8435	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
9.49	OCHEM	0	-1	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol8435	CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
6.87	IUPAC digitized pKa	1	0	C[NH+]1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol8436	CN1C[C@@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
2.6	IUPAC digitized pKa	1	0	Cc1[nH+]c2c(c(=O)n(C)c(=O)n2C)n1C	Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C	mol8437	Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
6.65	IUPAC digitized pKa	1	0	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol8438	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
6.62	IUPAC digitized pKa	1	0	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2[NH+](C)C1	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	mol8439	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
9.1	IUPAC digitized pKa	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol89	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
9.23	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol89	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
9.76	IUPAC digitized pKa	0	-1	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol8440	Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
8.66	OCHEM	1	0	Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol8440	Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
9.8	OCHEM	0	-1	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol8440	Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
7.32	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.88	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.56	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.92000007629395	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
7.03000020980835	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.96000003814697	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.87	AttenGpKa training set	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-],NC(=O)CNCCS(=O)(=O)O	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.85	IUPAC digitized pKa	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.62	IUPAC digitized pKa	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.45	IUPAC digitized pKa	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
2.3	IUPAC digitized pKa	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.6	IUPAC digitized pKa	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
2.29	Datawarrior	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
2.29999995231628	QSARToolbox	0	-1	NC(=O)C[NH+](CC(=O)[O-])CC(=O)O,NC(=O)CN(CC(=O)O)CC(=O)O	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.55999994277954	QSARToolbox	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	NC(=O)CN(CC(=O)[O-])CC(=O)O,NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	mol8442	NC(=O)CN(CC(=O)O)CC(=O)O
8.97	IUPAC digitized pKa	0	-1	COC[C@H](N)C(=O)O,COC[C@H]([NH3+])C(=O)[O-]	COC[C@H](N)C(=O)[O-]	mol8443	COC[C@H](N)C(=O)O
9.05	AttenGpKa training set	0	-1	COC[C@H](N)C(=O)O,COC[C@H]([NH3+])C(=O)[O-]	COC[C@H](N)C(=O)[O-]	mol8443	COC[C@H](N)C(=O)O
1.9	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1cc[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1cc[nH]n1)C(=O)O,[NH3+][C@@H](Cc1cc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1cc[nH][nH+]1)C(=O)O	mol8444	N[C@@H](Cc1cc[nH]n1)C(=O)O
2.1	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1cc[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1cc[nH]n1)C(=O)O,[NH3+][C@@H](Cc1cc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1cc[nH][nH+]1)C(=O)O	mol8444	N[C@@H](Cc1cc[nH]n1)C(=O)O
8.95	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cc[nH]n1)C(=O)[O-],N[C@@H](Cc1cc[nH]n1)C(=O)O,N[C@@H](Cc1cc[nH][nH+]1)C(=O)[O-]	N[C@@H](Cc1cc[nH]n1)C(=O)[O-],N[C@@H](Cc1cc[n-]n1)C(=O)O	mol8444	N[C@@H](Cc1cc[nH]n1)C(=O)O
1.7	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH][nH+][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]n[nH+]1)C(=O)O,N[C@@H](Cc1c[nH][nH+][nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH][nH+]n1)C(=O)O	N[C@@H](Cc1c[nH]n[nH+]1)C(=O)O,N[C@@H](Cc1c[nH][nH+][nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH][nH+]n1)C(=O)O,[NH3+][C@@H](Cc1c[nH][nH+]n1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]nn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]n[nH+]1)C(=O)[O-]	mol8445	N[C@@H](Cc1c[nH]nn1)C(=O)O
1.95	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH][nH+][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]n[nH+]1)C(=O)O,N[C@@H](Cc1c[nH][nH+][nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH][nH+]n1)C(=O)O	N[C@@H](Cc1c[nH]n[nH+]1)C(=O)O,N[C@@H](Cc1c[nH][nH+][nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH][nH+]n1)C(=O)O,[NH3+][C@@H](Cc1c[nH][nH+]n1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]nn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]n[nH+]1)C(=O)[O-]	mol8445	N[C@@H](Cc1c[nH]nn1)C(=O)O
8.55	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH]n[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]nn1)C(=O)[O-],N[C@@H](Cc1c[nH][nH+]n1)C(=O)[O-],N[C@@H](Cc1c[nH]nn1)C(=O)O	N[C@@H](Cc1c[n-]nn1)C(=O)O,N[C@@H](Cc1c[nH]nn1)C(=O)[O-]	mol8445	N[C@@H](Cc1c[nH]nn1)C(=O)O
7.743	IUPAC digitized pKa	1	0	COC(=O)[C@H](C)[NH3+]	COC(=O)[C@H](C)N	mol8446	COC(=O)[C@H](C)N
7.421	IUPAC digitized pKa	1	0	COC(=O)[C@H](C)[NH3+]	COC(=O)[C@H](C)N	mol8446	COC(=O)[C@H](C)N
7.091	IUPAC digitized pKa	1	0	COC(=O)[C@H](C)[NH3+]	COC(=O)[C@H](C)N	mol8446	COC(=O)[C@H](C)N
7.86	IUPAC digitized pKa	1	0	COC(=O)[C@H](C)[NH3+]	COC(=O)[C@H](C)N	mol8446	COC(=O)[C@H](C)N
7.96	IUPAC digitized pKa	1	0	COC(=O)[C@H](C)[NH3+]	COC(=O)[C@H](C)N	mol8446	COC(=O)[C@H](C)N
2.26	IUPAC digitized pKa	1	0	C[C@H](O)[C@](C)([NH3+])C(=O)O	C[C@H](O)[C@](C)(N)C(=O)O,C[C@H](O)[C@](C)([NH3+])C(=O)[O-]	mol8447	C[C@H](O)[C@](C)(N)C(=O)O
9.6	IUPAC digitized pKa	0	-1	C[C@H](O)[C@](C)(N)C(=O)O,C[C@H](O)[C@](C)([NH3+])C(=O)[O-]	C[C@H](O)[C@](C)(N)C(=O)[O-]	mol8447	C[C@H](O)[C@](C)(N)C(=O)O
9.73	IUPAC digitized pKa	-1	-2	[NH3+][C@H](CCCC(=O)[O-])C(=O)[O-],N[C@H](CCCC(=O)[O-])C(=O)O,N[C@H](CCCC(=O)O)C(=O)[O-]	N[C@H](CCCC(=O)[O-])C(=O)[O-]	mol8448	NC(CCCC(=O)O)C(=O)O
2.14000010490417	QSARToolbox	1	0	[NH3+][C@H](CCCC(=O)O)C(=O)O	[NH3+][C@H](CCCC(=O)[O-])C(=O)O,[NH3+][C@H](CCCC(=O)O)C(=O)[O-],N[C@H](CCCC(=O)O)C(=O)O	mol8448	NC(CCCC(=O)O)C(=O)O
4.21000003814697	QSARToolbox	0	-1	[NH3+][C@H](CCCC(=O)[O-])C(=O)O,[NH3+][C@H](CCCC(=O)O)C(=O)[O-],N[C@H](CCCC(=O)O)C(=O)O	[NH3+][C@H](CCCC(=O)[O-])C(=O)[O-],N[C@H](CCCC(=O)[O-])C(=O)O,N[C@H](CCCC(=O)O)C(=O)[O-]	mol8448	NC(CCCC(=O)O)C(=O)O
1.24	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)ccc1C(=O)O	Nc1cc(Br)ccc1C(=O)O,[NH3+]c1cc(Br)ccc1C(=O)[O-]	mol8449	Nc1cc(Br)ccc1C(=O)O
4.37	IUPAC digitized pKa	0	-1	Nc1cc(Br)ccc1C(=O)O,[NH3+]c1cc(Br)ccc1C(=O)[O-]	Nc1cc(Br)ccc1C(=O)[O-]	mol8449	Nc1cc(Br)ccc1C(=O)O
1.6	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Br)cc1C(=O)O	[NH3+]c1ccc(Br)cc1C(=O)[O-],Nc1ccc(Br)cc1C(=O)O	mol8450	Nc1ccc(Br)cc1C(=O)O
4.41	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(Br)cc1C(=O)[O-],Nc1ccc(Br)cc1C(=O)O	Nc1ccc(Br)cc1C(=O)[O-]	mol8450	Nc1ccc(Br)cc1C(=O)O
1.21	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1C(=O)O	Nc1cc(Cl)ccc1C(=O)O,[NH3+]c1cc(Cl)ccc1C(=O)[O-]	mol8451	Nc1cc(Cl)ccc1C(=O)O
4.44	IUPAC digitized pKa	0	-1	Nc1cc(Cl)ccc1C(=O)O,[NH3+]c1cc(Cl)ccc1C(=O)[O-]	Nc1cc(Cl)ccc1C(=O)[O-]	mol8451	Nc1cc(Cl)ccc1C(=O)O
1.69	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1C(=O)O	[NH3+]c1ccc(Cl)cc1C(=O)[O-],Nc1ccc(Cl)cc1C(=O)O	mol8452	Nc1ccc(Cl)cc1C(=O)O
4.35	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(Cl)cc1C(=O)[O-],Nc1ccc(Cl)cc1C(=O)O	Nc1ccc(Cl)cc1C(=O)[O-]	mol8452	Nc1ccc(Cl)cc1C(=O)O
1.42	IUPAC digitized pKa	1	0	[NH3+]c1cc(F)ccc1C(=O)O	Nc1cc(F)ccc1C(=O)O,[NH3+]c1cc(F)ccc1C(=O)[O-]	mol8453	Nc1cc(F)ccc1C(=O)O
4.6	IUPAC digitized pKa	0	-1	Nc1cc(F)ccc1C(=O)O,[NH3+]c1cc(F)ccc1C(=O)[O-]	Nc1cc(F)ccc1C(=O)[O-]	mol8453	Nc1cc(F)ccc1C(=O)O
2.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc(F)cc1C(=O)O	Nc1ccc(F)cc1C(=O)O,[NH3+]c1ccc(F)cc1C(=O)[O-]	mol8454	Nc1ccc(F)cc1C(=O)O
4.82	IUPAC digitized pKa	0	-1	Nc1ccc(F)cc1C(=O)O,[NH3+]c1ccc(F)cc1C(=O)[O-]	Nc1ccc(F)cc1C(=O)[O-]	mol8454	Nc1ccc(F)cc1C(=O)O
2.72	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1C(=O)O	[NH3+]c1ccc(O)cc1C(=O)[O-],[NH3+]c1ccc([O-])cc1C(=O)O,Nc1ccc(O)cc1C(=O)O	mol8455	Nc1ccc(O)cc1C(=O)O
5.37	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(O)cc1C(=O)[O-],[NH3+]c1ccc([O-])cc1C(=O)O,Nc1ccc(O)cc1C(=O)O	Nc1ccc(O)cc1C(=O)[O-],[NH3+]c1ccc([O-])cc1C(=O)[O-],Nc1ccc([O-])cc1C(=O)O	mol8455	Nc1ccc(O)cc1C(=O)O
2.05	IUPAC digitized pKa	1	0	O=C(O)c1ccccc1[NH2+]CCO	O=C(O)c1ccccc1NCCO,O=C([O-])c1ccccc1[NH2+]CCO	mol8456	O=C(O)c1ccccc1NCCO
4.87	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1NCCO,O=C([O-])c1ccccc1[NH2+]CCO	O=C([O-])c1ccccc1NCCO	mol8456	O=C(O)c1ccccc1NCCO
2.06	IUPAC digitized pKa	1	0	COc1ccc(C(=O)O)c([NH3+])c1	COc1ccc(C(=O)O)c(N)c1,COc1ccc(C(=O)[O-])c([NH3+])c1	mol8457	COc1ccc(C(=O)O)c(N)c1
4.88	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(N)c1,COc1ccc(C(=O)[O-])c([NH3+])c1	COc1ccc(C(=O)[O-])c(N)c1	mol8457	COc1ccc(C(=O)O)c(N)c1
1.94	IUPAC digitized pKa	1	0	COc1ccc(C(=O)O)c([NH3+])c1	COc1ccc(C(=O)O)c(N)c1,COc1ccc(C(=O)[O-])c([NH3+])c1	mol8457	COc1ccc(C(=O)O)c(N)c1
4.71	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(N)c1,COc1ccc(C(=O)[O-])c([NH3+])c1	COc1ccc(C(=O)[O-])c(N)c1	mol8457	COc1ccc(C(=O)O)c(N)c1
2.37	IUPAC digitized pKa	1	0	COc1ccc([NH3+])c(C(=O)O)c1	COc1ccc(N)c(C(=O)O)c1,COc1ccc([NH3+])c(C(=O)[O-])c1	mol8458	COc1ccc(N)c(C(=O)O)c1
5.57	IUPAC digitized pKa	0	-1	COc1ccc(N)c(C(=O)O)c1,COc1ccc([NH3+])c(C(=O)[O-])c1	COc1ccc(N)c(C(=O)[O-])c1	mol8458	COc1ccc(N)c(C(=O)O)c1
2.35	IUPAC digitized pKa	1	0	Cc1ccc(C(=O)O)c([NH3+])c1	Cc1ccc(C(=O)[O-])c([NH3+])c1,Cc1ccc(C(=O)O)c(N)c1	mol8459	Cc1ccc(C(=O)O)c(N)c1
5.07	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)[O-])c([NH3+])c1,Cc1ccc(C(=O)O)c(N)c1	Cc1ccc(C(=O)[O-])c(N)c1	mol8459	Cc1ccc(C(=O)O)c(N)c1
2.48	IUPAC digitized pKa	1	0	Cc1ccc([NH3+])c(C(=O)O)c1	Cc1ccc([NH3+])c(C(=O)[O-])c1,Cc1ccc(N)c(C(=O)O)c1	mol8460	Cc1ccc(N)c(C(=O)O)c1
5.13	IUPAC digitized pKa	0	-1	Cc1ccc([NH3+])c(C(=O)[O-])c1,Cc1ccc(N)c(C(=O)O)c1	Cc1ccc(N)c(C(=O)[O-])c1	mol8460	Cc1ccc(N)c(C(=O)O)c1
0.65	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1C(=O)O	[NH3+]c1cc([N+](=O)[O-])ccc1C(=O)[O-],Nc1cc([N+](=O)[O-])ccc1C(=O)O	mol8461	Nc1cc([N+](=O)[O-])ccc1C(=O)O
3.7	IUPAC digitized pKa	0	-1	[NH3+]c1cc([N+](=O)[O-])ccc1C(=O)[O-],Nc1cc([N+](=O)[O-])ccc1C(=O)O	Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol8461	Nc1cc([N+](=O)[O-])ccc1C(=O)O
2.34	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Oc2ccccc2)cc1C(=O)O	[NH3+]c1ccc(Oc2ccccc2)cc1C(=O)[O-],Nc1ccc(Oc2ccccc2)cc1C(=O)O	mol8462	Nc1ccc(Oc2ccccc2)cc1C(=O)O
4.88	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(Oc2ccccc2)cc1C(=O)[O-],Nc1ccc(Oc2ccccc2)cc1C(=O)O	Nc1ccc(Oc2ccccc2)cc1C(=O)[O-]	mol8462	Nc1ccc(Oc2ccccc2)cc1C(=O)O
1.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(Br)c1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
3.853	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
3.85	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
3.69	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
1.6	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Br)c1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
4.05	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
0.209	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.316	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.24	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.31	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.38	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
0.31	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)O)cc1Br,[NH3+]c1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
1.426	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(Cl)c1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
3.927	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
3.93	OCHEM	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
3.88	OCHEM	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
1.58	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Cl)c1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
4.13	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
0.928	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)c(C(=O)O)c(Br)c1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
2.75	IUPAC digitized pKa	0	-1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	Nc1cc(Br)c(C(=O)[O-])c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
1.08	AttenGpKa training set	1	0	[NH3+]c1cc(Br)c(C(=O)O)c(Br)c1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
2.95	AttenGpKa training set	0	-1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	Nc1cc(Br)c(C(=O)[O-])c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
0.764	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.759	IUPAC digitized pKa	0	-1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
0.91	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.96	AttenGpKa training set	0	-1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.579	IUPAC digitized pKa	1	0	CCc1cc([NH3+])cc(CC)c1C(=O)O	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
4.756	IUPAC digitized pKa	0	-1	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	CCc1cc(N)cc(CC)c1C(=O)[O-]	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
2.78	AttenGpKa training set	1	0	CCc1cc([NH3+])cc(CC)c1C(=O)O	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
4.76	AttenGpKa training set	0	-1	CCc1cc([NH3+])cc(CC)c1C(=O)[O-],CCc1cc(N)cc(CC)c1C(=O)O	CCc1cc(N)cc(CC)c1C(=O)[O-]	mol8468	CCc1cc(N)cc(CC)c1C(=O)O
2.488	IUPAC digitized pKa	1	0	Cc1cc([NH3+])cc(C)c1C(=O)O	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
4.699	IUPAC digitized pKa	0	-1	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	Cc1cc(N)cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
2.65	AttenGpKa training set	1	0	Cc1cc([NH3+])cc(C)c1C(=O)O	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
4.9	AttenGpKa training set	0	-1	Cc1cc(N)cc(C)c1C(=O)O,Cc1cc([NH3+])cc(C)c1C(=O)[O-]	Cc1cc(N)cc(C)c1C(=O)[O-]	mol8469	Cc1cc(N)cc(C)c1C(=O)O
1.801	IUPAC digitized pKa	1	0	COc1cc([NH3+])ccc1C(=O)O	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.098	IUPAC digitized pKa	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.1	OCHEM	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.04	OCHEM	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
1.95	AttenGpKa training set	1	0	COc1cc([NH3+])ccc1C(=O)O	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.3	AttenGpKa training set	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
2.497	IUPAC digitized pKa	1	0	Cc1cc([NH3+])ccc1C(=O)O	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	mol8471	Cc1cc(N)ccc1C(=O)O
4.813	IUPAC digitized pKa	0	-1	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	Cc1cc(N)ccc1C(=O)[O-]	mol8471	Cc1cc(N)ccc1C(=O)O
4.83	OCHEM	0	-1	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	Cc1cc(N)ccc1C(=O)[O-]	mol8471	Cc1cc(N)ccc1C(=O)O
2.7	AttenGpKa training set	1	0	Cc1cc([NH3+])ccc1C(=O)O	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	mol8471	Cc1cc(N)ccc1C(=O)O
5.01	AttenGpKa training set	0	-1	Cc1cc([NH3+])ccc1C(=O)[O-],Cc1cc(N)ccc1C(=O)O	Cc1cc(N)ccc1C(=O)[O-]	mol8471	Cc1cc(N)ccc1C(=O)O
0.527	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.217	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
2.78	OCHEM	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.22	OCHEM	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
0.63	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.42	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
1.8	IUPAC digitized pKa	1	0	[NH3+]CC#CC(=O)O	[NH3+]CC#CC(=O)[O-],NCC#CC(=O)O	mol8473	NCC#CC(=O)O
8.34	IUPAC digitized pKa	0	-1	[NH3+]CC#CC(=O)[O-],NCC#CC(=O)O	NCC#CC(=O)[O-]	mol8473	NCC#CC(=O)O
9.98	IUPAC digitized pKa	0	-1	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	CC[C@@](C)(N)C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
9.9799995	OCHEM	0	-1	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	CC[C@@](C)(N)C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
4.19999980926514	QSARToolbox	1	0	CC[C@@](C)([NH3+])C(=O)O	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
9.97999954223633	QSARToolbox	0	-1	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	CC[C@@](C)(N)C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
1.39999997615814	QSARToolbox	1	0	CC[C@@](C)([NH3+])C(=O)O	CC[C@@](C)(N)C(=O)O,CC[C@@](C)([NH3+])C(=O)[O-]	mol8474	CCC(C)(N)C(=O)O
7.64	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)OC	CC[C@H](N)C(=O)OC	mol8475	CCC(N)C(=O)OC
7.327	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)OC	CC[C@H](N)C(=O)OC	mol8475	CCC(N)C(=O)OC
6.989	IUPAC digitized pKa	1	0	CC[C@H]([NH3+])C(=O)OC	CC[C@H](N)C(=O)OC	mol8475	CCC(N)C(=O)OC
3.5	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CC(=O)O	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	mol8476	CC(N)CC(=O)O
10.44	IUPAC digitized pKa	0	-1	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	C[C@@H](N)CC(=O)[O-]	mol8476	CC(N)CC(=O)O
3.55	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CC(=O)O	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	mol8476	CC(N)CC(=O)O
10.19	IUPAC digitized pKa	0	-1	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	C[C@@H](N)CC(=O)[O-]	mol8476	CC(N)CC(=O)O
9.8	IUPAC digitized pKa	0	-1	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	C[C@@H](N)CC(=O)[O-]	mol8476	CC(N)CC(=O)O
3.34999990463257	QSARToolbox	1	0	C[C@@H]([NH3+])CC(=O)O	C[C@@H]([NH3+])CC(=O)[O-],C[C@@H](N)CC(=O)O	mol8476	CC(N)CC(=O)O
9.839	IUPAC digitized pKa	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
9.461	IUPAC digitized pKa	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
9.091	IUPAC digitized pKa	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
9.838	OCHEM	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
9.71	AttenGpKa training set	1	0	COC(=O)CCC[NH3+]	COC(=O)CCCN	mol2544	COC(=O)CCCN
2.59	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCCC1	NC1(C(=O)O)CCCCCC1,[NH3+]C1(C(=O)[O-])CCCCCC1	mol8477	NC1(C(=O)O)CCCCCC1
10.46	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCCCC1,[NH3+]C1(C(=O)[O-])CCCCCC1	NC1(C(=O)[O-])CCCCCC1	mol8477	NC1(C(=O)O)CCCCCC1
2.67	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCCC1	NC1(C(=O)O)CCCCCC1,[NH3+]C1(C(=O)[O-])CCCCCC1	mol8477	NC1(C(=O)O)CCCCCC1
9.78	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCCCC1,[NH3+]C1(C(=O)[O-])CCCCCC1	NC1(C(=O)[O-])CCCCCC1	mol8477	NC1(C(=O)O)CCCCCC1
10.06	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCCCC1,[NH3+]C1(C(=O)[O-])CCCCCC1	NC1(C(=O)[O-])CCCCCC1	mol8477	NC1(C(=O)O)CCCCCC1
2.41	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.13	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.27	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
9.85	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.66	Datawarrior	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.02	Datawarrior	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.65	OCHEM	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.46	OCHEM	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.03	OCHEM	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.6600001	OCHEM	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.0	OCHEM	0	-1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
3.97000002861023	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.66000008583069	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
1.29999995231628	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.62	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CCCCC1	NC1(C(=O)O)CCCCC1,[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.4	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCC1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.31	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
2.54	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCC1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.33	IUPAC digitized pKa	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.06	Datawarrior	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.0600004196167	QSARToolbox	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
2.62	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CCCC1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
10.01	AttenGpKa training set	0	-1	NC1(C(=O)O)CCCC1,[NH3+]C1(C(=O)[O-])CCCC1	NC1(C(=O)[O-])CCCC1	mol8478	NC1(C(=O)O)CCCC1
9.7638	IUPAC digitized pKa	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.4628	IUPAC digitized pKa	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.1821	IUPAC digitized pKa	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
8.9201	IUPAC digitized pKa	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
8.6768	IUPAC digitized pKa	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.4	OCHEM	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
8.97000026702881	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.13000011444092	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.13500022888184	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
9.82100009918213	QSARToolbox	0	-1	NCCOS(=O)(=O)O,[NH3+]CCOS(=O)(=O)[O-]	NCCOS(=O)(=O)[O-]	mol3147	NCCOS(=O)(=O)O
8.21	IUPAC digitized pKa	0	-1	NCC[S@+]([O-])CCC(=O)O,[NH3+]CC[S@+]([O-])CCC(=O)[O-]	NCC[S@+]([O-])CCC(=O)[O-]	mol8480	NCC[S+]([O-])CCC(=O)O
7.94	IUPAC digitized pKa	0	-1	NCCS(=O)(=O)CCC(=O)O,[NH3+]CCS(=O)(=O)CCC(=O)[O-]	NCCS(=O)(=O)CCC(=O)[O-]	mol8481	NCCS(=O)(=O)CCC(=O)O
9.54	IUPAC digitized pKa	0	-1	[NH3+]CCSCCC(=O)[O-],NCCSCCC(=O)O	NCCSCCC(=O)[O-]	mol8482	NCCSCCC(=O)O
8.15	IUPAC digitized pKa	0	-1	N#CCC[NH2+]CCCCCC(=O)[O-],N#CCCNCCCCCC(=O)O	N#CCCNCCCCCC(=O)[O-]	mol8483	N#CCCNCCCCCC(=O)O
8.25	IUPAC digitized pKa	0	-1	C[C@@H](C#N)CNCCCCCC(=O)O,C[C@@H](C#N)C[NH2+]CCCCCC(=O)[O-]	C[C@@H](C#N)CNCCCCCC(=O)[O-]	mol8484	CC(C#N)CNCCCCCC(=O)O
7.8	IUPAC digitized pKa	0	-1	CS(=O)(=O)CC[NH2+]CCCCCC(=O)[O-],CS(=O)(=O)CCNCCCCCC(=O)O	CS(=O)(=O)CCNCCCCCC(=O)[O-]	mol8485	CS(=O)(=O)CCNCCCCCC(=O)O
2.4	IUPAC digitized pKa	1	0	CC(C)([NH3+])[C@H](O)C(=O)O	CC(C)([NH3+])[C@H](O)C(=O)[O-],CC(C)(N)[C@H](O)C(=O)O	mol8486	CC(C)(N)C(O)C(=O)O
10.05	IUPAC digitized pKa	0	-1	CC(C)([NH3+])[C@H](O)C(=O)[O-],CC(C)(N)[C@H](O)C(=O)O	CC(C)(N)[C@H](O)C(=O)[O-]	mol8486	CC(C)(N)C(O)C(=O)O
3.9802	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.9043	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.8321	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.7626	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.6961	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.6323	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.5725	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.5137	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.4581	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.4042	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.3536	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.63	OCHEM	0	-1	Cc1ccc(S(=O)(=O)O)cc1N,Cc1ccc(S(=O)(=O)[O-])cc1[NH3+]	Cc1ccc(S(=O)(=O)[O-])cc1N	mol8487	Cc1ccc(S(=O)(=O)O)cc1N
3.4361	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.3705	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.3059	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.2443	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.1854	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.1264	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.0708	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.0198	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.973	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.9256	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.8821	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.12	OCHEM	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
1.88	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
8.47	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
9.2	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
2.2	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	[NH3+][C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O	mol8489	NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
7.85	IUPAC digitized pKa	0	-1	N#CCCNCCC(=O)O,N#CCC[NH2+]CCC(=O)[O-]	N#CCCNCCC(=O)[O-]	mol8490	N#CCCNCCC(=O)O
7.84999990463257	QSARToolbox	0	-1	N#CCCNCCC(=O)O,N#CCC[NH2+]CCC(=O)[O-]	N#CCCNCCC(=O)[O-]	mol8490	N#CCCNCCC(=O)O
3.4	IUPAC digitized pKa	1	0	O=C(O)CC[NH2+]CCO	O=C(O)CCNCCO,O=C([O-])CC[NH2+]CCO	mol8491	O=C(O)CCNCCO
9.72	IUPAC digitized pKa	0	-1	O=C(O)CCNCCO,O=C([O-])CC[NH2+]CCO	O=C([O-])CCNCCO	mol8491	O=C(O)CCNCCO
9.17	IUPAC digitized pKa	1	0	COC(=O)CC[NH3+]	COC(=O)CCN	mol8492	COC(=O)CCN
8.804	IUPAC digitized pKa	1	0	COC(=O)CC[NH3+]	COC(=O)CCN	mol8492	COC(=O)CCN
8.454	IUPAC digitized pKa	1	0	COC(=O)CC[NH3+]	COC(=O)CCN	mol8492	COC(=O)CCN
9.13	AttenGpKa training set	1	0	COC(=O)CC[NH3+]	COC(=O)CCN	mol8492	COC(=O)CCN
2.87	IUPAC digitized pKa	1	0	[NH3+]OCC(=O)O	NOCC(=O)O,[NH3+]OCC(=O)[O-]	mol8493	NOCC(=O)O
4.67	IUPAC digitized pKa	0	-1	NOCC(=O)O,[NH3+]OCC(=O)[O-]	NOCC(=O)[O-]	mol8493	NOCC(=O)O
4.15	IUPAC digitized pKa	0	-1	NOCC(=O)O,[NH3+]OCC(=O)[O-]	NOCC(=O)[O-]	mol8493	NOCC(=O)O
3.63000011444092	QSARToolbox	0	-1	NOCC(=O)O,[NH3+]OCC(=O)[O-]	NOCC(=O)[O-]	mol8493	NOCC(=O)O
4.47	IUPAC digitized pKa	0	-1	CC[C@@H](ON)C(=O)O,CC[C@@H](O[NH3+])C(=O)[O-]	CC[C@@H](ON)C(=O)[O-]	mol8494	CCC(ON)C(=O)O
3.32999992370605	QSARToolbox	1	0	CC[C@@H](O[NH3+])C(=O)O	CC[C@@H](ON)C(=O)O,CC[C@@H](O[NH3+])C(=O)[O-]	mol8494	CCC(ON)C(=O)O
3.83	IUPAC digitized pKa	1	0	C[C@@H](CC(=O)O)O[NH3+]	C[C@@H](CC(=O)O)ON,C[C@@H](CC(=O)[O-])O[NH3+]	mol8495	CC(CC(=O)O)ON
5.23	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)ON,C[C@@H](CC(=O)[O-])O[NH3+]	C[C@@H](CC(=O)[O-])ON	mol8495	CC(CC(=O)O)ON
4.43	IUPAC digitized pKa	0	-1	CCCC[C@H](O[NH3+])C(=O)[O-],CCCC[C@H](ON)C(=O)O	CCCC[C@H](ON)C(=O)[O-]	mol8496	CCCCC(ON)C(=O)O
4.62	IUPAC digitized pKa	0	-1	CC(C)C[C@@H](ON)C(=O)O,CC(C)C[C@@H](O[NH3+])C(=O)[O-]	CC(C)C[C@@H](ON)C(=O)[O-]	mol8497	CC(C)CC(ON)C(=O)O
4.55	IUPAC digitized pKa	0	-1	CC(C)[C@@H](ON)C(=O)O,CC(C)[C@@H](O[NH3+])C(=O)[O-]	CC(C)[C@@H](ON)C(=O)[O-]	mol8498	CC(C)C(ON)C(=O)O
4.03	IUPAC digitized pKa	0	-1	[NH3+]O[C@@H](C(=O)[O-])c1ccccc1,NO[C@@H](C(=O)O)c1ccccc1	NO[C@@H](C(=O)[O-])c1ccccc1	mol8499	NOC(C(=O)O)c1ccccc1
4.72	IUPAC digitized pKa	0	-1	C[C@H](ON)C(=O)O,C[C@H](O[NH3+])C(=O)[O-]	C[C@H](ON)C(=O)[O-]	mol8500	CC(ON)C(=O)O
3.24000000953674	QSARToolbox	1	0	C[C@H](O[NH3+])C(=O)O	C[C@H](ON)C(=O)O,C[C@H](O[NH3+])C(=O)[O-]	mol8500	CC(ON)C(=O)O
6.46	IUPAC digitized pKa	0	-1	N#CCC[NH2+][C@@H](CC(N)=O)C(=O)[O-],N#CCCN[C@@H](CC(N)=O)C(=O)O	N#CCCN[C@@H](CC(N)=O)C(=O)[O-]	mol8501	N#CCCN[C@@H](CC(N)=O)C(=O)O
2.06	IUPAC digitized pKa	1	0	O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)O	O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol8502	O=C(O)C[C@H](NCc1ccccc1)C(=O)O
3.34	IUPAC digitized pKa	0	-1	O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	O=C(O)C[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])C[C@H](NCc1ccccc1)C(=O)O	mol8502	O=C(O)C[C@H](NCc1ccccc1)C(=O)O
9.07	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])C[C@H](NCc1ccccc1)C(=O)O	O=C([O-])C[C@H](NCc1ccccc1)C(=O)[O-]	mol8502	O=C(O)C[C@H](NCc1ccccc1)C(=O)O
8.62	IUPAC digitized pKa	0	-1	COC(=O)C[C@H]([NH3+])C(=O)[O-],COC(=O)C[C@H](N)C(=O)O	COC(=O)C[C@H](N)C(=O)[O-]	mol8503	COC(=O)C[C@H](N)C(=O)O
7.5	IUPAC digitized pKa	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.17	IUPAC digitized pKa	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
6.9	IUPAC digitized pKa	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.07000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.19999980926514	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.21999979019165	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.1100001335144	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.26000022888184	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.23999977111816	QSARToolbox	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
7.16	AttenGpKa training set	0	-1	O=S(=O)(O)CCN(CCO)CCO,O=S(=O)([O-])CC[NH+](CCO)CCO	O=S(=O)([O-])CCN(CCO)CCO	mol8506	O=S(=O)(O)CCN(CCO)CCO
4.5	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CONC1=O	N[C@@H]1CONC1=O	mol8507	N[C@@H]1CONC1=O
7.74	IUPAC digitized pKa	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
7.43	IUPAC digitized pKa	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
4.46	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CONC1=O	N[C@@H]1CONC1=O	mol8507	N[C@@H]1CONC1=O
7.29	IUPAC digitized pKa	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
4.44	IUPAC digitized pKa	1	0	[NH3+][C@@H]1CONC1=O	N[C@@H]1CONC1=O	mol8507	N[C@@H]1CONC1=O
7.2	IUPAC digitized pKa	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
4.53	AttenGpKa training set	1	0	[NH3+][C@@H]1CONC1=O	N[C@@H]1CONC1=O	mol8507	N[C@@H]1CONC1=O
7.31	AttenGpKa training set	0	-1	N[C@@H]1CONC1=O	N[C@@H]1CO[N-]C1=O	mol8507	N[C@@H]1CONC1=O
8.65	IUPAC digitized pKa	0	-1	CC(=O)NCCSC[C@H]([NH3+])C(=O)[O-],CC(=O)NCCSC[C@H](N)C(=O)O	CC(=O)NCCSC[C@H](N)C(=O)[O-]	mol8508	CC(=O)NCCSC[C@H](N)C(=O)O
7.44	IUPAC digitized pKa	0	-1	CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O,CC(=O)NCCS(=O)(=O)C[C@H]([NH3+])C(=O)[O-]	CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)[O-]	mol8509	CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O
7.57	IUPAC digitized pKa	0	-1	CC(=O)NCC[S@@+]([O-])C[C@H]([NH3+])C(=O)[O-],CC(=O)NCC[S@@+]([O-])C[C@H](N)C(=O)O	CC(=O)NCC[S@@+]([O-])C[C@H](N)C(=O)[O-]	mol8510	CC(=O)NCC[S+]([O-])C[C@H](N)C(=O)O
8.22	IUPAC digitized pKa	1	0	N[C@@H](CSCC[NH3+])C(=O)O,[NH3+]CCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)O	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H](N)C(=O)O	mol8511	NCCSC[C@H](N)C(=O)O
9.52	IUPAC digitized pKa	0	-1	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H](N)C(=O)O	NCCSC[C@H](N)C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O
8.37	IUPAC digitized pKa	1	0	N[C@@H](CSCC[NH3+])C(=O)O,[NH3+]CCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)O	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H](N)C(=O)O	mol8511	NCCSC[C@H](N)C(=O)O
9.83	IUPAC digitized pKa	0	-1	N[C@@H](CSCC[NH3+])C(=O)[O-],NCCSC[C@H]([NH3+])C(=O)[O-],NCCSC[C@H](N)C(=O)O	NCCSC[C@H](N)C(=O)[O-]	mol8511	NCCSC[C@H](N)C(=O)O
8.65	IUPAC digitized pKa	0	-1	CCOC(=O)CCSC[C@H]([NH3+])C(=O)[O-],CCOC(=O)CCSC[C@H](N)C(=O)O	CCOC(=O)CCSC[C@H](N)C(=O)[O-]	mol8512	CCOC(=O)CCSC[C@H](N)C(=O)O
8.64999961853027	QSARToolbox	0	-1	CCOC(=O)CCSC[C@H]([NH3+])C(=O)[O-],CCOC(=O)CCSC[C@H](N)C(=O)O	CCOC(=O)CCSC[C@H](N)C(=O)[O-]	mol8512	CCOC(=O)CCSC[C@H](N)C(=O)O
8.95	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-],N[C@@H](CSCC(=O)[O-])C(=O)O,N[C@@H](CSCC(=O)O)C(=O)[O-]	N[C@@H](CSCC(=O)[O-])C(=O)[O-]	mol8513	N[C@@H](CSCC(=O)O)C(=O)O
7.68	IUPAC digitized pKa	-1	-2	N[C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-]	mol8514	N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O
7.9	IUPAC digitized pKa	-1	-2	N[C@@H](C[S@+]([O-])CC(=O)O)C(=O)[O-],[NH3+][C@@H](C[S@+]([O-])CC(=O)[O-])C(=O)[O-],N[C@@H](C[S@+]([O-])CC(=O)[O-])C(=O)O	N[C@@H](C[S@+]([O-])CC(=O)[O-])C(=O)[O-]	mol8515	N[C@@H](C[S+]([O-])CC(=O)O)C(=O)O
8.6	IUPAC digitized pKa	0	-1	N#CCCSC[C@H]([NH3+])C(=O)[O-],N#CCCSC[C@H](N)C(=O)O	N#CCCSC[C@H](N)C(=O)[O-]	mol8516	N#CCCSC[C@H](N)C(=O)O
8.60000038146973	QSARToolbox	0	-1	N#CCCSC[C@H]([NH3+])C(=O)[O-],N#CCCSC[C@H](N)C(=O)O	N#CCCSC[C@H](N)C(=O)[O-]	mol8516	N#CCCSC[C@H](N)C(=O)O
8.01	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](C[S-])C(=O)O,[NH3+]CC(=O)N[C@@H](CS)C(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)O	[NH3+]CC(=O)N[C@@H](C[S-])C(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)[O-],NCC(=O)N[C@@H](C[S-])C(=O)O	mol8517	NCC(=O)N[C@@H](CS)C(=O)O
9.58	IUPAC digitized pKa	-1	-2	[NH3+]CC(=O)N[C@@H](C[S-])C(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)[O-],NCC(=O)N[C@@H](C[S-])C(=O)O	NCC(=O)N[C@@H](C[S-])C(=O)[O-]	mol8517	NCC(=O)N[C@@H](CS)C(=O)O
9.46	IUPAC digitized pKa	-1	-2	[NH3+]CC(=O)N[C@@H](C[S-])C(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)[O-],NCC(=O)N[C@@H](C[S-])C(=O)O	NCC(=O)N[C@@H](C[S-])C(=O)[O-]	mol8517	NCC(=O)N[C@@H](CS)C(=O)O
8.64	IUPAC digitized pKa	0	-1	N[C@@H](CSCCO)C(=O)O,[NH3+][C@@H](CSCCO)C(=O)[O-]	N[C@@H](CSCCO)C(=O)[O-]	mol8518	N[C@@H](CSCCO)C(=O)O
6.7	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CSC	COC(=O)[C@@H](N)CSC	mol8519	COC(=O)[C@@H](N)CSC
6.39	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CSC	COC(=O)[C@@H](N)CSC	mol8519	COC(=O)[C@@H](N)CSC
6.07	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CSC	COC(=O)[C@@H](N)CSC	mol8519	COC(=O)[C@@H](N)CSC
1.87	IUPAC digitized pKa	2	1	[NH3+]CC[C@H]([NH3+])C(=O)O	N[C@@H](CC[NH3+])C(=O)O,NCC[C@H]([NH3+])C(=O)O,[NH3+]CC[C@H]([NH3+])C(=O)[O-]	mol8520	NCC[C@H](N)C(=O)O
8.31	IUPAC digitized pKa	1	0	N[C@@H](CC[NH3+])C(=O)O,NCC[C@H]([NH3+])C(=O)O,[NH3+]CC[C@H]([NH3+])C(=O)[O-]	N[C@@H](CC[NH3+])C(=O)[O-],NCC[C@H]([NH3+])C(=O)[O-],NCC[C@H](N)C(=O)O	mol8520	NCC[C@H](N)C(=O)O
10.25	IUPAC digitized pKa	0	-1	N[C@@H](CC[NH3+])C(=O)[O-],NCC[C@H]([NH3+])C(=O)[O-],NCC[C@H](N)C(=O)O	NCC[C@H](N)C(=O)[O-]	mol8520	NCC[C@H](N)C(=O)O
8.74	IUPAC digitized pKa	1	0	COC(=O)[C@H]([NH3+])CCN,COC(=O)[C@H](N)CC[NH3+]	COC(=O)[C@H](N)CCN	mol8521	COC(=O)C(N)CCN
6.23	IUPAC digitized pKa	2	1	COC(=O)[C@H]([NH3+])CC[NH3+]	COC(=O)[C@H]([NH3+])CCN,COC(=O)[C@H](N)CC[NH3+]	mol8521	COC(=O)C(N)CCN
1.59	IUPAC digitized pKa	2	1	[NH3+]C[C@H]([NH3+])C(=O)O	NC[C@H]([NH3+])C(=O)O,[NH3+]C[C@H]([NH3+])C(=O)[O-],N[C@@H](C[NH3+])C(=O)O	mol8522	NC[C@H](N)C(=O)O
6.76	IUPAC digitized pKa	1	0	NC[C@H]([NH3+])C(=O)O,[NH3+]C[C@H]([NH3+])C(=O)[O-],N[C@@H](C[NH3+])C(=O)O	N[C@@H](C[NH3+])C(=O)[O-],NC[C@H](N)C(=O)O,NC[C@H]([NH3+])C(=O)[O-]	mol8522	NC[C@H](N)C(=O)O
9.34	IUPAC digitized pKa	0	-1	N[C@@H](C[NH3+])C(=O)[O-],NC[C@H](N)C(=O)O,NC[C@H]([NH3+])C(=O)[O-]	NC[C@H](N)C(=O)[O-]	mol8522	NC[C@H](N)C(=O)O
2.19	AttenGpKa training set	2	1	[NH3+]C[C@H]([NH3+])C(=O)O	NC[C@H]([NH3+])C(=O)O,[NH3+]C[C@H]([NH3+])C(=O)[O-],N[C@@H](C[NH3+])C(=O)O	mol8522	NC[C@H](N)C(=O)O
9.21	AttenGpKa training set	0	-1	N[C@@H](C[NH3+])C(=O)[O-],NC[C@H](N)C(=O)O,NC[C@H]([NH3+])C(=O)[O-]	NC[C@H](N)C(=O)[O-]	mol8522	NC[C@H](N)C(=O)O
8.33	IUPAC digitized pKa	1	0	COC(=O)[C@@H](N)C[NH3+],COC(=O)[C@@H]([NH3+])CN	COC(=O)[C@@H](N)CN	mol8523	COC(=O)C(N)CN
4.86	IUPAC digitized pKa	2	1	COC(=O)[C@@H]([NH3+])C[NH3+]	COC(=O)[C@@H](N)C[NH3+],COC(=O)[C@@H]([NH3+])CN	mol8523	COC(=O)C(N)CN
9.02	IUPAC digitized pKa	0	-1	CCSCC[C@@H]([NH3+])C(=O)[O-],CCSCC[C@@H](N)C(=O)O	CCSCC[C@@H](N)C(=O)[O-]	mol8524	CCSCCC(N)C(=O)O
8.82999992370606	QSARToolbox	0	-1	CCSCC[C@@H]([NH3+])C(=O)[O-],CCSCC[C@@H](N)C(=O)O	CCSCC[C@@H](N)C(=O)[O-]	mol8524	CCSCCC(N)C(=O)O
1.85	IUPAC digitized pKa	1	0	CC[NH2+]c1ccccc1C(=O)O	CCNc1ccccc1C(=O)O,CC[NH2+]c1ccccc1C(=O)[O-]	mol8525	CCNc1ccccc1C(=O)O
5.75	IUPAC digitized pKa	0	-1	CCNc1ccccc1C(=O)O,CC[NH2+]c1ccccc1C(=O)[O-]	CCNc1ccccc1C(=O)[O-]	mol8525	CCNc1ccccc1C(=O)O
6.65	IUPAC digitized pKa	0	-1	NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	mol8526	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
2.94	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	mol8527	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
4.34	IUPAC digitized pKa	0	-1	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O	[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	mol8527	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
7.42	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol8527	N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
7.03	IUPAC digitized pKa	1	0	COC(=O)CC[C@H]([NH3+])C(=O)OC	COC(=O)CC[C@H](N)C(=O)OC	mol8528	COC(=O)CC[C@H](N)C(=O)OC
3.29	IUPAC digitized pKa	1	0	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]	mol8529	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
6.9	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-],CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)NCC(=O)O	mol8529	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
3.28	IUPAC digitized pKa	1	0	C[C@H]([NH2+]Cc1ccccc1)C(=O)NCC(=O)O	C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,C[C@H]([NH2+]Cc1ccccc1)C(=O)NCC(=O)[O-]	mol8530	C[C@H](NCc1ccccc1)C(=O)NCC(=O)O
7.05	IUPAC digitized pKa	0	-1	C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,C[C@H]([NH2+]Cc1ccccc1)C(=O)NCC(=O)[O-]	C[C@H](NCc1ccccc1)C(=O)NCC(=O)[O-]	mol8530	C[C@H](NCc1ccccc1)C(=O)NCC(=O)O
1.89	IUPAC digitized pKa	1	0	COCC[NH+](CCOC)CC(=O)O	COCC[NH+](CCOC)CC(=O)[O-],COCCN(CCOC)CC(=O)O	mol8531	COCCN(CCOC)CC(=O)O
8.3	IUPAC digitized pKa	0	-1	COCC[NH+](CCOC)CC(=O)[O-],COCCN(CCOC)CC(=O)O	COCCN(CCOC)CC(=O)[O-]	mol8531	COCCN(CCOC)CC(=O)O
6.7	IUPAC digitized pKa	0	-1	O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1,O=C([O-])CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)OCc1ccccc1	O=C([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1,O=C(O)CNC(=O)[C@H](Cc1cnc[n-]1)NC(=O)CNC(=O)OCc1ccccc1	mol8532	O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1
1.96	IUPAC digitized pKa	1	0	C[NH+](CC(=O)O)C1CCCCC1	CN(CC(=O)O)C1CCCCC1,C[NH+](CC(=O)[O-])C1CCCCC1	mol8533	CN(CC(=O)O)C1CCCCC1
10.71	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C1CCCCC1,C[NH+](CC(=O)[O-])C1CCCCC1	CN(CC(=O)[O-])C1CCCCC1	mol8533	CN(CC(=O)O)C1CCCCC1
7.82	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]	NCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]	mol8534	NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O
9.04	IUPAC digitized pKa	-1	-2	NCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-]	NCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-]	mol8534	NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O
5.96	IUPAC digitized pKa	1	0	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
7.82	IUPAC digitized pKa	0	-1	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-],N[C@@H](Cc1cnc[n-]1)C(=O)NCC(=O)O	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
2.40000009536743	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
5.8	AttenGpKa training set	1	0	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
6.42	IUPAC digitized pKa	1	0	NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	mol8536	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
6.42000007629395	QSARToolbox	1	0	NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	mol8536	NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
7.82	IUPAC digitized pKa	1	0	CCOC(=O)C[NH+](CC)CC	CCOC(=O)CN(CC)CC	mol8537	CCOC(=O)CN(CC)CC
2.68	IUPAC digitized pKa	1	0	NC(=[NH2+])NOCC(=O)O	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
7.51	IUPAC digitized pKa	0	-1	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	N=C(N)NOCC(=O)[O-],[N-]=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
7.58	Datawarrior	0	-1	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	N=C(N)NOCC(=O)[O-],[N-]=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
2.69	Datawarrior	1	0	NC(=[NH2+])NOCC(=O)O	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
2.6900001	OCHEM	1	0	NC(=[NH2+])NOCC(=O)O	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
7.5799999	OCHEM	0	-1	NC(=[NH2+])NOCC(=O)[O-],N=C(N)NOCC(=O)O	N=C(N)NOCC(=O)[O-],[N-]=C(N)NOCC(=O)O	mol8538	N=C(N)NOCC(=O)O
4.07	IUPAC digitized pKa	1	0	NC(=[NH2+])NOCCCC(=O)O	N=C(N)NOCCCC(=O)O,NC(=[NH2+])NOCCCC(=O)[O-]	mol8539	N=C(N)NOCCCC(=O)O
7.59	IUPAC digitized pKa	0	-1	N=C(N)NOCCCC(=O)O,NC(=[NH2+])NOCCCC(=O)[O-]	[N-]=C(N)NOCCCC(=O)O,N=C(N)NOCCCC(=O)[O-]	mol8539	N=C(N)NOCCCC(=O)O
3.08	IUPAC digitized pKa	2	1	CC(=O)NCC(=[OH+])NCC(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)O,CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,CC(=[OH+])NCC(=[OH+])NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=[OH+],CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,CC(=[OH+])NCC(=O)NCC(=[OH+])N[C@@H](Cc1cnc[nH]1)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(O)=[OH+],CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](Cc1cnc[nH]1)C(O)=[OH+],CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=[OH+]	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol8540	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
7.18	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol8540	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
1.96	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)O	N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
5.36	IUPAC digitized pKa	1	0	N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-],N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
9.3	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-],N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
2.69	IUPAC digitized pKa	2	1	O=C(CCNC(=[OH+])OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(O)=[OH+],O=C(O)[C@H](Cc1cnc[nH]1)NC(=[OH+])CCNC(=[OH+])OCc1ccccc1,O=C(CCNC(=[OH+])OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O,O=C(NCCC(=[OH+])N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O)OCc1ccccc1,O=C(NCCC(=[OH+])N[C@@H](Cc1cnc[nH]1)C(O)=[OH+])OCc1ccccc1,O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(O)=[OH+]	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	mol8542	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.964	IUPAC digitized pKa	0	-1	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-],O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[n-]1)C(=O)O	mol8542	O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
7.53	IUPAC digitized pKa	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
7.64	Datawarrior	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
5.78	Datawarrior	2	1	NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
7.6399999	OCHEM	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
7.63	IUPAC digitized pKa	1	0	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)c[nH+]1	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1	mol8544	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
4.9	IUPAC digitized pKa	2	1	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)c[nH+]1	NC(=O)[C@@H]([NH3+])Cc1cn(Cc2ccccc2)cn1,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)c[nH+]1	mol8544	NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
8.11	IUPAC digitized pKa	1	0	NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)C[NH3+],NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	mol8545	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
6.61	IUPAC digitized pKa	2	1	NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)C[NH3+]	NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)C[NH3+],NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	mol8545	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
5.32	IUPAC digitized pKa	2	1	NNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1,N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[NH3+],[NH3+]NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	N[C@@H](Cc1cnc[nH]1)C(=O)N[NH3+],NNC(=O)[C@@H](N)Cc1c[nH+]c[nH]1,NNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1
7.58	IUPAC digitized pKa	1	0	N[C@@H](Cc1cnc[nH]1)C(=O)N[NH3+],NNC(=O)[C@@H](N)Cc1c[nH+]c[nH]1,NNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	NNC(=O)[C@@H](N)Cc1cnc[nH]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1
11.12	IUPAC digitized pKa	0	-1	NNC(=O)[C@@H](N)Cc1cnc[nH]1	NNC(=O)[C@@H](N)Cc1cnc[n-]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1
6.77	IUPAC digitized pKa	2	1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
5.61	IUPAC digitized pKa	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
6.54	Datawarrior	2	1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
5.56	Datawarrior	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
5.48999977111816	QSARToolbox	1	0	O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1	mol8547	O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1
8.7	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
10.46	IUPAC digitized pKa	-1	-2	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	N[C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
2.22000002861023	QSARToolbox	1	0	[NH3+][C@H](CCS)C(=O)O	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	mol8548	NC(CCS)C(=O)O
8.69999980926514	QSARToolbox	0	-1	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
9.1	AttenGpKa training set	0	-1	[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol8548	NC(CCS)C(=O)O
2.84	IUPAC digitized pKa	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.46	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
3.13	IUPAC digitized pKa	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.86	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
3.15	IUPAC digitized pKa	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.58	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
3.24	IUPAC digitized pKa	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.4	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
3.25	IUPAC digitized pKa	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.15	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
7.22	IUPAC digitized pKa	0	-1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	O=C(O)Cc1c[n-]cn1,O=C([O-])Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
3.29999995231628	QSARToolbox	1	0	O=C(O)Cc1c[nH]c[nH+]1	O=C([O-])Cc1c[nH]c[nH+]1,O=C(O)Cc1c[nH]cn1	mol8549	O=C(O)Cc1c[nH]cn1
2.25	IUPAC digitized pKa	1	0	CC[C@@](C)(O)[C@H]([NH3+])C(=O)O	CC[C@@](C)(O)[C@H](N)C(=O)O,CC[C@@](C)(O)[C@H]([NH3+])C(=O)[O-]	mol8550	CC[C@@](C)(O)[C@H](N)C(=O)O
9.0	IUPAC digitized pKa	0	-1	CC[C@@](C)(O)[C@H](N)C(=O)O,CC[C@@](C)(O)[C@H]([NH3+])C(=O)[O-]	CC[C@@](C)(O)[C@H](N)C(=O)[O-]	mol8550	CC[C@@](C)(O)[C@H](N)C(=O)O
7.542	IUPAC digitized pKa	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)OC	CC[C@H](C)[C@H](N)C(=O)OC	mol8551	CC[C@H](C)[C@H](N)C(=O)OC
7.62	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CC(C)C	COC(=O)[C@@H](N)CC(C)C	mol8554	COC(=O)[C@@H](N)CC(C)C
7.63	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CC(C)C	COC(=O)[C@@H](N)CC(C)C	mol8554	COC(=O)[C@@H](N)CC(C)C
7.75	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CC(C)C	COC(=O)[C@@H](N)CC(C)C	mol8554	COC(=O)[C@@H](N)CC(C)C
6.12	IUPAC digitized pKa	2	1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
7.88	IUPAC digitized pKa	1	0	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
11.6	IUPAC digitized pKa	0	-1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[n-]cn1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
10.53	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](CCCCN)C(=O)O,CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	CC(=O)N[C@@H](CCCCN)C(=O)[O-]	mol8556	CC(=O)N[C@@H](CCCCN)C(=O)O
10.25	QSARToolbox	0	-1	CC(=O)N[C@@H](CCCCN)C(=O)O,CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	CC(=O)N[C@@H](CCCCN)C(=O)[O-]	mol8556	CC(=O)N[C@@H](CCCCN)C(=O)O
9.46	IUPAC digitized pKa	0	-1	CC(=O)NCCCC[C@H](N)C(=O)O,CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	CC(=O)NCCCC[C@H](N)C(=O)[O-]	mol8557	CC(=O)NCCCC[C@H](N)C(=O)O
9.45	IUPAC digitized pKa	0	-1	CSCC[C@](C)(N)C(=O)O,CSCC[C@](C)([NH3+])C(=O)[O-]	CSCC[C@](C)(N)C(=O)[O-]	mol8558	CSCCC(C)(N)C(=O)O
9.44999980926514	QSARToolbox	0	-1	CSCC[C@](C)(N)C(=O)O,CSCC[C@](C)([NH3+])C(=O)[O-]	CSCC[C@](C)(N)C(=O)[O-]	mol8558	CSCCC(C)(N)C(=O)O
7.09	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])CCSC	COC(=O)[C@@H](N)CCSC	mol8559	COC(=O)[C@@H](N)CCSC
1.79	IUPAC digitized pKa	1	0	O=C(O)C#CC[NH+]1CCOCC1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
5.57	IUPAC digitized pKa	0	-1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	O=C([O-])C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
5.5700002	OCHEM	0	-1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	O=C([O-])C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
1.78999996185303	QSARToolbox	1	0	O=C(O)C#CC[NH+]1CCOCC1	O=C([O-])C#CC[NH+]1CCOCC1,O=C(O)C#CCN1CCOCC1	mol8560	O=C(O)C#CCN1CCOCC1
7.682	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)OC	CCCC[C@H](N)C(=O)OC	mol8562	CCCC[C@H](N)C(=O)OC
7.662	IUPAC digitized pKa	1	0	CCC[C@H]([NH3+])C(=O)OC	CCC[C@H](N)C(=O)OC	mol8564	CCC[C@H](N)C(=O)OC
8.48	IUPAC digitized pKa	0	-1	CSC(C)(C)[C@H](N)C(=O)O,CSC(C)(C)[C@H]([NH3+])C(=O)[O-]	CSC(C)(C)[C@H](N)C(=O)[O-]	mol8565	CSC(C)(C)[C@H](N)C(=O)O
6.3	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])C(C)(C)S	COC(=O)[C@@H]([NH3+])C(C)(C)[S-],COC(=O)[C@@H](N)C(C)(C)S	mol8566	COC(=O)[C@@H](N)C(C)(C)S
9.17	IUPAC digitized pKa	0	-1	COC(=O)[C@@H]([NH3+])C(C)(C)[S-],COC(=O)[C@@H](N)C(C)(C)S	COC(=O)[C@@H](N)C(C)(C)[S-]	mol8566	COC(=O)[C@@H](N)C(C)(C)S
9.0	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.28	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.95	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.21	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.66	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.2	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.38	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.23	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.15	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
8.89	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.33	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
2.14	IUPAC digitized pKa	1	0	[NH3+][C@H](CC(=O)O)c1ccccc1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.75	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
9.31	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
8.96	IUPAC digitized pKa	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccc1,N[C@H](CC(=O)O)c1ccccc1	N[C@H](CC(=O)[O-])c1ccccc1	mol8567	NC(CC(=O)O)c1ccccc1
6.6	IUPAC digitized pKa	0	-1	N#CCCN[C@@H](CC(=O)O)c1ccccc1,N#CCC[NH2+][C@@H](CC(=O)[O-])c1ccccc1	N#CCCN[C@@H](CC(=O)[O-])c1ccccc1	mol8568	N#CCCNC(CC(=O)O)c1ccccc1
6.35	IUPAC digitized pKa	0	-1	C[C@H](C#N)C[NH2+][C@@H](CC(=O)[O-])c1ccccc1,C[C@H](C#N)CN[C@@H](CC(=O)O)c1ccccc1	C[C@H](C#N)CN[C@@H](CC(=O)[O-])c1ccccc1	mol8569	CC(C#N)CNC(CC(=O)O)c1ccccc1
8.6	IUPAC digitized pKa	0	-1	CC(=O)CCN[C@@H](CC(=O)O)c1ccccc1,CC(=O)CC[NH2+][C@@H](CC(=O)[O-])c1ccccc1	CC(=O)CCN[C@@H](CC(=O)[O-])c1ccccc1	mol8570	CC(=O)CCNC(CC(=O)O)c1ccccc1
2.218	IUPAC digitized pKa	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
12.66	OCHEM	-2	-3	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
2.21	Baltruschat ChEMBL	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
8.9399995803833	QSARToolbox	0	-1	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol5438	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
5.87	IUPAC digitized pKa	0	-1	CS(=O)(=O)CCN[C@@H](CC(=O)O)c1ccccc1,CS(=O)(=O)CC[NH2+][C@@H](CC(=O)[O-])c1ccccc1	CS(=O)(=O)CCN[C@@H](CC(=O)[O-])c1ccccc1	mol8571	CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1
6.64	IUPAC digitized pKa	1	0	CC(C)(C)OC(=O)C[C@H]([NH3+])c1ccccc1	CC(C)(C)OC(=O)C[C@H](N)c1ccccc1	mol8572	CC(C)(C)OC(=O)CC(N)c1ccccc1
7.12	IUPAC digitized pKa	1	0	CCOC(=O)C[C@@H]([NH3+])c1ccccc1	CCOC(=O)C[C@@H](N)c1ccccc1	mol8573	CCOC(=O)C[C@@H](N)c1ccccc1
7.05	IUPAC digitized pKa	1	0	COC(=O)C[C@@H]([NH3+])c1ccccc1	COC(=O)C[C@@H](N)c1ccccc1	mol8574	COC(=O)C[C@@H](N)c1ccccc1
6.73	IUPAC digitized pKa	1	0	COC(=O)C[C@@H]([NH3+])c1ccccc1	COC(=O)C[C@@H](N)c1ccccc1	mol8574	COC(=O)C[C@@H](N)c1ccccc1
6.41	IUPAC digitized pKa	1	0	COC(=O)C[C@@H]([NH3+])c1ccccc1	COC(=O)C[C@@H](N)c1ccccc1	mol8574	COC(=O)C[C@@H](N)c1ccccc1
7.0	IUPAC digitized pKa	1	0	COC(=O)C[C@@H]([NH3+])c1ccccc1	COC(=O)C[C@@H](N)c1ccccc1	mol8574	COC(=O)C[C@@H](N)c1ccccc1
7.18	IUPAC digitized pKa	1	0	COC(=O)C[C@@H]([NH3+])c1ccccc1	COC(=O)C[C@@H](N)c1ccccc1	mol8574	COC(=O)C[C@@H](N)c1ccccc1
8.86	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H](CO)Nc1ccccc1	O=C([O-])[C@H](C[O-])Nc1ccccc1	mol8575	O=C(O)[C@H](CO)Nc1ccccc1
7.02	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.82	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.7	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.76999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.57000017166138	QSARToolbox	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
6.8	AttenGpKa training set	-1	-2	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1,O=S(=O)([O-])CCN1CC[NH+](CCS(=O)(=O)[O-])CC1	O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)[O-])CC1	mol8576	O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
2.78	IUPAC digitized pKa	2	1	O=C(O)C#CC[NH+]1CC[NH2+]CC1	O=C(O)C#CC[NH+]1CCNCC1,O=C(O)C#CCN1CC[NH2+]CC1,O=C([O-])C#CC[NH+]1CC[NH2+]CC1	mol8577	O=C(O)C#CCN1CCNCC1
9.28	IUPAC digitized pKa	0	-1	O=C(O)C#CCN1CCNCC1,O=C([O-])C#CC[NH+]1CCNCC1,O=C([O-])C#CCN1CC[NH2+]CC1	O=C([O-])C#CCN1CCNCC1	mol8577	O=C(O)C#CCN1CCNCC1
10.38	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
2.5	Datawarrior	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
10.63	Datawarrior	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
1.0	OCHEM	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
2.27999997138977	QSARToolbox	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
10.8000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
10.33	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
2.36	AttenGpKa training set	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C(O)[C@H]1CCCCN1,O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
1.78	IUPAC digitized pKa	1	0	O=C(O)C#CC[NH+]1CCCCC1	O=C([O-])C#CC[NH+]1CCCCC1,O=C(O)C#CCN1CCCCC1	mol8579	O=C(O)C#CCN1CCCCC1
8.03	IUPAC digitized pKa	0	-1	O=C([O-])C#CC[NH+]1CCCCC1,O=C(O)C#CCN1CCCCC1	O=C([O-])C#CCN1CCCCC1	mol8579	O=C(O)C#CCN1CCCCC1
2.57	IUPAC digitized pKa	1	0	O=C(O)Cc1cccc[nH+]1	O=C(O)Cc1ccccn1,O=C([O-])Cc1cccc[nH+]1	mol8580	O=C(O)Cc1ccccn1
5.68	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccn1,O=C([O-])Cc1cccc[nH+]1	O=C([O-])Cc1ccccn1	mol8580	O=C(O)Cc1ccccn1
1.76	IUPAC digitized pKa	1	0	O=C(O)C#CC[NH+]1CCCC1	O=C(O)C#CCN1CCCC1,O=C([O-])C#CC[NH+]1CCCC1	mol8581	O=C(O)C#CCN1CCCC1
8.25	IUPAC digitized pKa	0	-1	O=C(O)C#CCN1CCCC1,O=C([O-])C#CC[NH+]1CCCC1	O=C([O-])C#CCN1CCCC1	mol8581	O=C(O)C#CCN1CCCC1
3.3	IUPAC digitized pKa	1	0	CN(CC(=O)O)C(=O)CNC(=O)C[NH3+]	CN(CC(=O)O)C(=O)CNC(=O)CN,CN(CC(=O)[O-])C(=O)CNC(=O)C[NH3+]	mol8582	CN(CC(=O)O)C(=O)CNC(=O)CN
8.4	IUPAC digitized pKa	0	-1	CN(CC(=O)O)C(=O)CNC(=O)CN,CN(CC(=O)[O-])C(=O)CNC(=O)C[NH3+]	CN(CC(=O)[O-])C(=O)CNC(=O)CN	mol8582	CN(CC(=O)O)C(=O)CNC(=O)CN
2.01	IUPAC digitized pKa	1	0	[NH3+][C@@H](C[SeH])C(=O)O	N[C@@H](C[SeH])C(=O)O,[NH3+][C@@H](C[Se-])C(=O)O,[NH3+][C@@H](C[SeH])C(=O)[O-]	mol8583	N[C@@H](C[SeH])C(=O)O
5.24	IUPAC digitized pKa	0	-1	N[C@@H](C[SeH])C(=O)O,[NH3+][C@@H](C[Se-])C(=O)O,[NH3+][C@@H](C[SeH])C(=O)[O-]	N[C@@H](C[SeH])C(=O)[O-],N[C@@H](C[Se-])C(=O)O,[NH3+][C@@H](C[Se-])C(=O)[O-]	mol8583	N[C@@H](C[SeH])C(=O)O
9.96	IUPAC digitized pKa	-1	-2	N[C@@H](C[SeH])C(=O)[O-],N[C@@H](C[Se-])C(=O)O,[NH3+][C@@H](C[Se-])C(=O)[O-]	N[C@@H](C[Se-])C(=O)[O-]	mol8583	N[C@@H](C[SeH])C(=O)O
2.33	IUPAC digitized pKa	1	0	C[C@@H](O)[C@](C)([NH3+])C(=O)O	C[C@@H](O)[C@](C)([NH3+])C(=O)[O-],C[C@@H](O)[C@](C)(N)C(=O)O	mol8584	C[C@@H](O)[C@](C)(N)C(=O)O
9.58	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@](C)([NH3+])C(=O)[O-],C[C@@H](O)[C@](C)(N)C(=O)O	C[C@@H](O)[C@](C)(N)C(=O)[O-]	mol8584	C[C@@H](O)[C@](C)(N)C(=O)O
7.92	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.5	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.14	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.82000017166138	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.78999996185303	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.73000001907349	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.76000022888184	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.88000011444092	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.69000005722046	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
7.43	AttenGpKa training set	0	-1	O=S(=O)([O-])CC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCNC(CO)(CO)CO	O=S(=O)([O-])CCNC(CO)(CO)CO	mol8587	O=S(=O)(O)CCNC(CO)(CO)CO
8.6	IUPAC digitized pKa	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
8.15	IUPAC digitized pKa	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.8	IUPAC digitized pKa	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
2.01999998092651	QSARToolbox	1	0	O=C(O)C[NH2+]C(CO)(CO)CO	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.98000001907349	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.8600001335144	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.92000007629395	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.80000019073486	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.92999982833862	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
8.05000019073486	QSARToolbox	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
8.125	AttenGpKa training set	0	-1	O=C(O)CNC(CO)(CO)CO,O=C([O-])C[NH2+]C(CO)(CO)CO	O=C([O-])CNC(CO)(CO)CO	mol8588	O=C(O)CNC(CO)(CO)CO
7.29	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	mol8589	COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
6.5	IUPAC digitized pKa	0	-1	N#CCC[NH2+][C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,N#CCC[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCC[NH2+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol8591	N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O
9.95	IUPAC digitized pKa	-1	-2	N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCC[NH2+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8591	N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCC[NH2+][C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8591	N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O
4.13	IUPAC digitized pKa	0	-1	N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O,N#CCC[NH+](CCC#N)[C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCC[NH+](CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N#CCCN(CCC#N)[C@@H](Cc1ccc([O-])cc1)C(=O)O,N#CCC[NH+](CCC#N)[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8592	N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O
7.09	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
9.89	IUPAC digitized pKa	0	-1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	COC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
7.04	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
9.73	AttenGpKa training set	0	-1	COC(=O)[C@@H](N)Cc1ccc(O)cc1,COC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	COC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol8594	COC(=O)[C@@H](N)Cc1ccc(O)cc1
2.14	IUPAC digitized pKa	1	0	CC(C)(O)[C@H]([NH3+])C(=O)O	CC(C)(O)[C@H](N)C(=O)O,CC(C)(O)[C@H]([NH3+])C(=O)[O-]	mol8595	CC(C)(O)[C@H](N)C(=O)O
9.12	IUPAC digitized pKa	0	-1	CC(C)(O)[C@H](N)C(=O)O,CC(C)(O)[C@H]([NH3+])C(=O)[O-]	CC(C)(O)[C@H](N)C(=O)[O-]	mol8595	CC(C)(O)[C@H](N)C(=O)O
2.1	IUPAC digitized pKa	1	0	CC(C)(O)[C@H]([NH3+])C(=O)O	CC(C)(O)[C@H](N)C(=O)O,CC(C)(O)[C@H]([NH3+])C(=O)[O-]	mol8595	CC(C)(O)[C@H](N)C(=O)O
9.1	IUPAC digitized pKa	0	-1	CC(C)(O)[C@H](N)C(=O)O,CC(C)(O)[C@H]([NH3+])C(=O)[O-]	CC(C)(O)[C@H](N)C(=O)[O-]	mol8595	CC(C)(O)[C@H](N)C(=O)O
7.75	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])C(C)C	CCOC(=O)[C@@H](N)C(C)C	mol8596	CCOC(=O)[C@@H](N)C(C)C
7.49	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])C(C)C	COC(=O)[C@@H](N)C(C)C	mol8597	COC(=O)[C@@H](N)C(C)C
7.16	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])C(C)C	COC(=O)[C@@H](N)C(C)C	mol8597	COC(=O)[C@@H](N)C(C)C
6.85	IUPAC digitized pKa	1	0	COC(=O)[C@@H]([NH3+])C(C)C	COC(=O)[C@@H](N)C(C)C	mol8597	COC(=O)[C@@H](N)C(C)C
2.3	IUPAC digitized pKa	1	0	CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]	mol8598	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
4.9	IUPAC digitized pKa	0	-1	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-]	mol8598	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
2.52	IUPAC digitized pKa	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.24	IUPAC digitized pKa	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.65	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.25	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.14	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.55	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.51	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.7	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.05000019073486	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.5	QSARToolbox	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol9	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
4.0	IUPAC digitized pKa	1	0	Cc1[nH+]cc(C=O)c(CO)c1O	Cc1[nH+]cc(C=O)c(CO)c1[O-],Cc1ncc(C=O)c(CO)c1O	mol8600	Cc1ncc(C=O)c(CO)c1O
4.55	IUPAC digitized pKa	1	0	CO[C@@H]1C(C=O)=C(CO)C=[NH+][C@H]1C	CO[C@@H]1C(C=O)=C(CO)C=N[C@H]1C	mol8601	COC1C(C=O)=C(CO)C=NC1C
3.9	IUPAC digitized pKa	0	-1	C[C@@H]1C(O)=C(C=O)C(CO)=CN1C,C[C@@H]1C([O-])=C(C=O)C(CO)=C[NH+]1C	C[C@@H]1C([O-])=C(C=O)C(CO)=CN1C	mol8602	CC1C(O)=C(C=O)C(CO)=CN1C
2.95	IUPAC digitized pKa	2	1	C[NH2+]Cc1c(CO)c[nH+]c(C)c1O	C[NH2+]Cc1c(CO)cnc(C)c1O,C[NH2+]Cc1c(CO)c[nH+]c(C)c1[O-],CNCc1c(CO)c[nH+]c(C)c1O	mol8604	CNCc1c(CO)cnc(C)c1O
3.79	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol8605	Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
3.47	IUPAC digitized pKa	1	0	[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol8605	Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
8.73	IUPAC digitized pKa	1	0	Cn1c(=[NH2+])ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	mol8606	Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
9.51	IUPAC digitized pKa	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.2	IUPAC digitized pKa	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.25	IUPAC digitized pKa	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5200004577637	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22000026702881	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.17000007629395	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.19999980926514	QSARToolbox	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.22	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1	mol8608	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
8.81	IUPAC digitized pKa	1	0	[NH3+][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO	mol8609	N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO
7.68	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.9	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.8	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.7	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.58	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.49	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.43	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.36	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.32	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	mol8610	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O
7.67	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol5536	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.47	IUPAC digitized pKa	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol5536	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.48000001907349	QSARToolbox	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol5536	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
5.32	IUPAC digitized pKa	1	0	OC[C@H]1[NH2+][C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1N[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol8611	OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O
7.42	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.5	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.28	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.21	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
7.1	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
6.99	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
6.89	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
6.75	IUPAC digitized pKa	1	0	[NH3+][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol8612	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
-0.26	IUPAC digitized pKa	1	0	OC[C@H]1O[C@@H]([NH2+]c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol8614	OC[C@H]1OC(Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
0.36	IUPAC digitized pKa	1	0	OC[C@H]1O[C@H]([NH2+]c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@H](Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol8615	OC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
5.57	IUPAC digitized pKa	1	0	[NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol8616	N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
5.35	IUPAC digitized pKa	1	0	[NH3+][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	mol8617	N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
8.84	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](NC(C)=O)[C@H]1O	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O	mol8618	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O
7.54	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	mol8619	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
7.23	IUPAC digitized pKa	1	0	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	mol8620	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
7.15	IUPAC digitized pKa	1	0	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	mol8620	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
7.82	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	mol8621	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
7.58	IUPAC digitized pKa	1	0	CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O	mol8622	CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O
8.86	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1O	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O	mol8623	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O
8.06	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O	mol8624	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O
8.84	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@@H](N)[C@@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O	mol8625	CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O
7.35	IUPAC digitized pKa	2	1	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@@H](N)[C@@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H]([NH3+])[C@@H]1O	mol8625	CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O
8.97	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](N)[C@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H]([NH3+])[C@H]1O	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O	mol8626	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O
7.28	IUPAC digitized pKa	2	1	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]([NH3+])[C@H]1O	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](N)[C@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H]([NH3+])[C@H]1O	mol8626	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O
8.95	IUPAC digitized pKa	1	0	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](N)[C@@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O	mol8627	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O
7.42	IUPAC digitized pKa	2	1	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]([NH3+])[C@@H]1O	CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](N)[C@@H]1O,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H]([NH3+])[C@@H]1O	mol8627	CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O
7.1	IUPAC digitized pKa	1	0	CO[C@@H]1[C@@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O	CO[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O	mol8628	CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N
7.09999990463257	QSARToolbox	1	0	CO[C@@H]1[C@@H]([NH3+])[C@H](O)O[C@H](CO)[C@H]1O	CO[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O	mol8628	CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N
0.42	IUPAC digitized pKa	1	0	OC[C@H]1O[C@@H]([NH2+]c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	mol8629	OC[C@H]1OC(Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
0.33	IUPAC digitized pKa	1	0	Cc1cccc([NH2+][C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	Cc1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	mol8630	Cc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
0.87	IUPAC digitized pKa	1	0	Cc1ccc([NH2+][C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	mol8631	Cc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
6.92	IUPAC digitized pKa	1	0	COC[C@H]1O[C@H](O)[C@H]([NH3+])[C@@H](OC)[C@@H]1OC	COC[C@H]1O[C@H](O)[C@H](N)[C@@H](OC)[C@@H]1OC	mol8632	COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC
6.92000007629395	QSARToolbox	1	0	COC[C@H]1O[C@H](O)[C@H]([NH3+])[C@@H](OC)[C@@H]1OC	COC[C@H]1O[C@H](O)[C@H](N)[C@@H](OC)[C@@H]1OC	mol8632	COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC
-3.12	IUPAC digitized pKa	1	0	""	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	mol8649	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
-3.73	AttenGpKa training set	1	0	""	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	mol8649	NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
-1.88	IUPAC digitized pKa	1	0	""	NC(=O)c1cccc([N+](=O)[O-])c1	mol5585	NC(=O)c1cccc([N+](=O)[O-])c1
-2.42	AttenGpKa training set	1	0	""	NC(=O)c1cccc([N+](=O)[O-])c1	mol5585	NC(=O)c1cccc([N+](=O)[O-])c1
3.17	IUPAC digitized pKa	1	0	COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O	COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1[O-],COc1cc(-c2ccc3ccc([O-])cc3[o+]2)ccc1O	mol8708	COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O
-1.95	IUPAC digitized pKa	1	0	NC(=[OH+])c1ccc2ccccc2c1	NC(=O)c1ccc2ccccc2c1	mol8738	NC(=O)c1ccc2ccccc2c1
-1.84	AttenGpKa training set	1	0	NC(=[OH+])c1ccc2ccccc2c1	NC(=O)c1ccc2ccccc2c1	mol8738	NC(=O)c1ccc2ccccc2c1
1.5	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cccc([NH+]=Nc2ccc(Nc3ccccc3)cc2)c1,O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1,O=S(=O)([O-])c1cccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)c1,O=S(=O)([O-])c1cccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)c1	O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1	mol8783	O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1
7.8	IUPAC digitized pKa	-2	-3	Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-]	Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O	mol8784	Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
3.0	IUPAC digitized pKa	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O	mol8784	Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
3.3	IUPAC digitized pKa	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O	mol8784	Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
3.8	IUPAC digitized pKa	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O	Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O	mol8784	Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
7.4	IUPAC digitized pKa	-2	-3	Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-]	Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)O)CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)[O-],Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1C[NH+](CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O,Cc1c(C2(c3cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1CN(CC(=O)[O-])CC(=O)O	mol8784	Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O
3.45	IUPAC digitized pKa	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
6.48999977111816	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.55999994277954	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.26999998092651	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.34999990463257	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
3.42000007629395	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol8785	CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
2.6	IUPAC digitized pKa	1	0	Cc1ccc(O)c(N=[NH+]c2ccccn2)c1,Cc1ccc([O-])c(N=[NH+]c2cccc[nH+]2)c1,Cc1ccc(O)c(N=Nc2cccc[nH+]2)c1,Cc1ccc(O)c([NH+]=Nc2ccccn2)c1,Cc1ccc([O-])c([NH+]=[NH+]c2ccccn2)c1,Cc1ccc([O-])c([NH+]=Nc2cccc[nH+]2)c1	Cc1ccc([O-])c(N=Nc2cccc[nH+]2)c1,Cc1ccc(O)c(N=Nc2ccccn2)c1,Cc1ccc([O-])c([NH+]=Nc2ccccn2)c1,Cc1ccc([O-])c(N=[NH+]c2ccccn2)c1	mol8786	Cc1ccc(O)c(N=Nc2ccccn2)c1
9.15	IUPAC digitized pKa	0	-1	Cc1ccc([O-])c(N=Nc2cccc[nH+]2)c1,Cc1ccc(O)c(N=Nc2ccccn2)c1,Cc1ccc([O-])c([NH+]=Nc2ccccn2)c1,Cc1ccc([O-])c(N=[NH+]c2ccccn2)c1	Cc1ccc([O-])c(N=Nc2ccccn2)c1	mol8786	Cc1ccc(O)c(N=Nc2ccccn2)c1
1.48	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2cccc3cccnc23)c1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2cccc3cccnc23)c1O,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4ccc[nH+]c34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c([NH+]=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4ccc[nH+]c34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cccc4cccnc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2cccc3ccc[nH+]c23)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=[NH+]c2cccc3cccnc23)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3ccc[nH+]c23)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2cccc3ccc[nH+]c23)c1[O-],O=S(=O)(O)c1ccc2c(N=[NH+]c3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3ccc[nH+]c23)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2cccc3cccnc23)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2cccc3cccnc23)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4cccnc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3cccnc23)c1O,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cccc4cccnc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1	mol8787	O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1
11.49	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc4ccc[nH+]c34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cccc3cccnc23)c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc4cccnc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cccc4cccnc34)c([O-])c(S(=O)(=O)[O-])cc2c1	mol8787	O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1
5.61	IUPAC digitized pKa	2	1	CCOC(=O)c1ccccc1-c1c2ccc([NH+](CC)CC)cc2[o+]c2cc(N)c(C)cc12,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc([NH3+])c(C)cc12	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12	mol8788	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12
5.52	IUPAC digitized pKa	2	1	CCOC(=O)c1ccccc1-c1c2ccc([NH+](CC)CC)cc2[o+]c2cc(N)c(C)cc12,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc([NH3+])c(C)cc12	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12	mol8788	CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12
5.58	IUPAC digitized pKa	2	1	CCNc1cc2[o+]c3cc([NH2+]CC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	mol8789	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C
5.55	IUPAC digitized pKa	2	1	CCNc1cc2[o+]c3cc([NH2+]CC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	mol8789	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C
1.1	IUPAC digitized pKa	1	0	C/C=[NH+]/NC(N)=O	C/C=N/NC(N)=O	mol8790	C/C=N/NC(N)=O
1.33	IUPAC digitized pKa	1	0	CC(C)=[NH+]NC(N)=O	CC(C)=NNC(N)=O	mol8791	CC(C)=NNC(N)=O
2.5	AttenGpKa training set	1	0	CC(C)=[NH+]NC(N)=O	CC(C)=NNC(N)=O	mol8791	CC(C)=NNC(N)=O
0.96	IUPAC digitized pKa	1	0	NC(=O)N/[NH+]=C/c1ccccc1	NC(=O)N/N=C/c1ccccc1	mol8792	NC(=O)N/N=C/c1ccccc1
7.19	IUPAC digitized pKa	1	0	c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,c1ccc(CN(CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)nc1	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1	mol8793	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
4.85	IUPAC digitized pKa	3	2	c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1	c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)nc1,c1ccc(CN(CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1	mol8793	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
3.32	IUPAC digitized pKa	4	3	c1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)[nH+]c1	c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1	mol8793	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
2.85	IUPAC digitized pKa	4	3	c1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)[nH+]c1	c1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)nc1,c1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)nc1,c1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)nc1	mol8793	c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
1.44	IUPAC digitized pKa	1	0	NC(=O)N/[NH+]=C/c1ccco1	NC(=O)N/N=C/c1ccco1	mol8794	NC(=O)N/N=C/c1ccco1
7.5	IUPAC digitized pKa	1	0	CNC(NC(C)=O)=[NH+]C	CN=C(NC)NC(C)=O	mol8795	CN=C(NC)NC(C)=O
9.1	IUPAC digitized pKa	1	0	C[NH+]=C(N(C)C)N(C)C(C)=O	CN=C(N(C)C)N(C)C(C)=O	mol8796	CN=C(N(C)C)N(C)C(C)=O
9.10000038146973	QSARToolbox	1	0	C[NH+]=C(N(C)C)N(C)C(C)=O	CN=C(N(C)C)N(C)C(C)=O	mol8796	CN=C(N(C)C)N(C)C(C)=O
7.5	IUPAC digitized pKa	1	0	CC(=O)[NH+]=C(N(C)C)N(C)C	CC(=O)N=C(N(C)C)N(C)C	mol8797	CC(=O)N=C(N(C)C)N(C)C
8.93	IUPAC digitized pKa	1	0	CNC(=[NH+]C)N(C)C(C)=O	CN=C(NC)N(C)C(C)=O	mol8798	CN=C(NC)N(C)C(C)=O
4.93	IUPAC digitized pKa	1	0	CC(=O)NC(=[NH2+])NC(C)=O	CC(=O)NC(=N)NC(C)=O	mol8799	CC(=O)NC(=N)NC(C)=O
7.46	IUPAC digitized pKa	1	0	CONC(N)=[NH2+]	CONC(=N)N	mol8800	CONC(=N)N
-0.75	IUPAC digitized pKa	1	0	CN(C)C(=[NH+][N+](=O)[O-])N(C)C	CN(C)C(=N[N+](=O)[O-])N(C)C	mol8802	CN(C)C(=N[N+](=O)[O-])N(C)C
6.93	IUPAC digitized pKa	1	0	CC(=O)NNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1,CC(=O)NNC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol8803	CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1
7.73	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NNC(=O)c1ccccc1	NCC(=O)NCC(=O)NNC(=O)c1ccccc1	mol8804	NCC(=O)NCC(=O)NNC(=O)c1ccccc1
9.3	IUPAC digitized pKa	0	-1	NCC(=O)NCC(=O)NNC(=O)c1ccccc1	NCC(=O)[N-]CC(=O)NNC(=O)c1ccccc1,NCC(=O)NCC(=O)[N-]NC(=O)c1ccccc1,NCC(=O)NCC(=O)N[N-]C(=O)c1ccccc1	mol8804	NCC(=O)NCC(=O)NNC(=O)c1ccccc1
6.76	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1	mol8805	NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1
9.6	IUPAC digitized pKa	0	-1	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)c1ccccc1	N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)c1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)c1ccccc1	mol8805	NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1
6.83	IUPAC digitized pKa	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
6.82999992370606	QSARToolbox	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
6.88	AttenGpKa training set	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
6.665	AttenGpKa training set	1	0	[NH3+]NCc1ccccc1,N[NH2+]Cc1ccccc1	NNCc1ccccc1	mol8806	NNCc1ccccc1
5.14	IUPAC digitized pKa	1	0	Cc1ccc(N[NH3+])cc1Br,Cc1ccc([NH2+]N)cc1Br	Cc1ccc(NN)cc1Br	mol8807	Cc1ccc(NN)cc1Br
5.1399998664856	QSARToolbox	1	0	Cc1ccc(N[NH3+])cc1Br,Cc1ccc([NH2+]N)cc1Br	Cc1ccc(NN)cc1Br	mol8807	Cc1ccc(NN)cc1Br
5.2	IUPAC digitized pKa	1	0	Cc1cc([NH2+]N)ccc1Br,Cc1cc(N[NH3+])ccc1Br	Cc1cc(NN)ccc1Br	mol8808	Cc1cc(NN)ccc1Br
5.19999980926514	QSARToolbox	1	0	Cc1cc([NH2+]N)ccc1Br,Cc1cc(N[NH3+])ccc1Br	Cc1cc(NN)ccc1Br	mol8808	Cc1cc(NN)ccc1Br
4.95	IUPAC digitized pKa	1	0	Cc1ccc(N(C)[NH3+])c(Br)c1,Cc1ccc([NH+](C)N)c(Br)c1	Cc1ccc(N(C)N)c(Br)c1	mol8809	Cc1ccc(N(C)N)c(Br)c1
4.94999980926514	QSARToolbox	1	0	Cc1ccc(N(C)[NH3+])c(Br)c1,Cc1ccc([NH+](C)N)c(Br)c1	Cc1ccc(N(C)N)c(Br)c1	mol8809	Cc1ccc(N(C)N)c(Br)c1
4.62	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)N)cc1Br,Cc1ccc(N(C)[NH3+])cc1Br	Cc1ccc(N(C)N)cc1Br	mol8810	Cc1ccc(N(C)N)cc1Br
4.61999988555908	QSARToolbox	1	0	Cc1ccc([NH+](C)N)cc1Br,Cc1ccc(N(C)[NH3+])cc1Br	Cc1ccc(N(C)N)cc1Br	mol8810	Cc1ccc(N(C)N)cc1Br
4.54	IUPAC digitized pKa	1	0	[NH3+]N(Br)c1ccccc1	NN(Br)c1ccccc1	mol8811	NN(Br)c1ccccc1
4.84	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc(Br)c1,N[NH2+]c1cccc(Br)c1	NNc1cccc(Br)c1	mol8812	NNc1cccc(Br)c1
4.84000015258789	QSARToolbox	1	0	[NH3+]Nc1cccc(Br)c1,N[NH2+]c1cccc(Br)c1	NNc1cccc(Br)c1	mol8812	NNc1cccc(Br)c1
5.05	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Br)cc1,N[NH2+]c1ccc(Br)cc1	NNc1ccc(Br)cc1	mol8813	NNc1ccc(Br)cc1
5.5	QSARToolbox	1	0	[NH3+]Nc1ccc(Br)cc1,N[NH2+]c1ccc(Br)cc1	NNc1ccc(Br)cc1	mol8813	NNc1ccc(Br)cc1
4.68	IUPAC digitized pKa	1	0	C[NH+](N)c1ccccc1Br,CN([NH3+])c1ccccc1Br	CN(N)c1ccccc1Br	mol8814	CN(N)c1ccccc1Br
4.67999982833862	QSARToolbox	1	0	C[NH+](N)c1ccccc1Br,CN([NH3+])c1ccccc1Br	CN(N)c1ccccc1Br	mol8814	CN(N)c1ccccc1Br
4.3	IUPAC digitized pKa	1	0	CN([NH3+])c1cccc(Br)c1,C[NH+](N)c1cccc(Br)c1	CN(N)c1cccc(Br)c1	mol8815	CN(N)c1cccc(Br)c1
4.30000019073486	QSARToolbox	1	0	CN([NH3+])c1cccc(Br)c1,C[NH+](N)c1cccc(Br)c1	CN(N)c1cccc(Br)c1	mol8815	CN(N)c1cccc(Br)c1
4.62	IUPAC digitized pKa	1	0	C[NH+](N)c1ccc(Br)cc1,CN([NH3+])c1ccc(Br)cc1	CN(N)c1ccc(Br)cc1	mol8816	CN(N)c1ccc(Br)cc1
4.61999988555908	QSARToolbox	1	0	C[NH+](N)c1ccc(Br)cc1,CN([NH3+])c1ccc(Br)cc1	CN(N)c1ccc(Br)cc1	mol8816	CN(N)c1ccc(Br)cc1
2.75	IUPAC digitized pKa	1	0	[NH3+]NC(=O)CNC(=O)OCc1ccccc1	NNC(=O)CNC(=O)OCc1ccccc1	mol8817	NNC(=O)CNC(=O)OCc1ccccc1
2.7	IUPAC digitized pKa	1	0	[NH3+]NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	mol8818	NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1
6.65	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	N[C@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	mol8819	NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1
9.54	IUPAC digitized pKa	-1	-2	N[C@H](Cc1ccccc1)C(=O)NNC(=O)C[N-]C(=O)CNC(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)N[N-]C(=O)CNC(=O)CNC(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)C[N-]C(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)[N-]NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	N[C@H](Cc1ccccc1)C(=O)N[N-]C(=O)C[N-]C(=O)CNC(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)[N-]NC(=O)CNC(=O)C[N-]C(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)NNC(=O)C[N-]C(=O)C[N-]C(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)[N-]NC(=O)C[N-]C(=O)CNC(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)[N-][N-]C(=O)CNC(=O)CNC(=O)OCc1ccccc1,N[C@H](Cc1ccccc1)C(=O)N[N-]C(=O)CNC(=O)C[N-]C(=O)OCc1ccccc1	mol8819	NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1
6.67	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	mol8820	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1
9.7	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)CNC(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C[N-]C(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)CNC(=O)OCc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)[N-][N-]C(=O)CNC(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)C[N-]C(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)C[N-]C(=O)OCc1ccccc1	mol8820	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1
7.08	IUPAC digitized pKa	1	0	CC(C)[C@@H]([NH3+])C(=O)NNC(=O)CNC(=O)OCc1ccccc1	CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	mol8821	CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1
9.8	IUPAC digitized pKa	0	-1	CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	CC(C)[C@@H](N)C(=O)NNC(=O)C[N-]C(=O)OCc1ccccc1,CC(C)[C@@H](N)C(=O)N[N-]C(=O)CNC(=O)OCc1ccccc1,CC(C)[C@@H](N)C(=O)[N-]NC(=O)CNC(=O)OCc1ccccc1	mol8821	CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1
3.45	IUPAC digitized pKa	1	0	[NH3+]Nc1ccccc1C(=O)O,[NH3+][NH2+]c1ccccc1C(=O)[O-],N[NH2+]c1ccccc1C(=O)O	N[NH2+]c1ccccc1C(=O)[O-],[NH3+]Nc1ccccc1C(=O)[O-],NNc1ccccc1C(=O)O	mol8822	NNc1ccccc1C(=O)O
3.45000004768372	QSARToolbox	1	0	[NH3+]Nc1ccccc1C(=O)O,[NH3+][NH2+]c1ccccc1C(=O)[O-],N[NH2+]c1ccccc1C(=O)O	N[NH2+]c1ccccc1C(=O)[O-],[NH3+]Nc1ccccc1C(=O)[O-],NNc1ccccc1C(=O)O	mol8822	NNc1ccccc1C(=O)O
3.54	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc(C(=O)O)c1,[NH3+][NH2+]c1cccc(C(=O)[O-])c1,N[NH2+]c1cccc(C(=O)O)c1	[NH3+]Nc1cccc(C(=O)[O-])c1,NNc1cccc(C(=O)O)c1,N[NH2+]c1cccc(C(=O)[O-])c1	mol8823	NNc1cccc(C(=O)O)c1
3.53999996185303	QSARToolbox	1	0	[NH3+]Nc1cccc(C(=O)O)c1,[NH3+][NH2+]c1cccc(C(=O)[O-])c1,N[NH2+]c1cccc(C(=O)O)c1	[NH3+]Nc1cccc(C(=O)[O-])c1,NNc1cccc(C(=O)O)c1,N[NH2+]c1cccc(C(=O)[O-])c1	mol8823	NNc1cccc(C(=O)O)c1
4.13	IUPAC digitized pKa	1	0	[NH3+][NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)O)cc1	NNc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)[O-])cc1	mol8824	NNc1ccc(C(=O)O)cc1
4.13000011444092	QSARToolbox	1	0	[NH3+][NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)O)cc1	NNc1ccc(C(=O)O)cc1,N[NH2+]c1ccc(C(=O)[O-])cc1,[NH3+]Nc1ccc(C(=O)[O-])cc1	mol8824	NNc1ccc(C(=O)O)cc1
2.63	IUPAC digitized pKa	1	0	C[NH+](N)c1ccccc1C(=O)O,CN([NH3+])c1ccccc1C(=O)O,C[NH+]([NH3+])c1ccccc1C(=O)[O-]	CN([NH3+])c1ccccc1C(=O)[O-],C[NH+](N)c1ccccc1C(=O)[O-],CN(N)c1ccccc1C(=O)O	mol8825	CN(N)c1ccccc1C(=O)O
2.63000011444092	QSARToolbox	1	0	C[NH+](N)c1ccccc1C(=O)O,CN([NH3+])c1ccccc1C(=O)O,C[NH+]([NH3+])c1ccccc1C(=O)[O-]	CN([NH3+])c1ccccc1C(=O)[O-],C[NH+](N)c1ccccc1C(=O)[O-],CN(N)c1ccccc1C(=O)O	mol8825	CN(N)c1ccccc1C(=O)O
2.9	IUPAC digitized pKa	1	0	CN([NH3+])c1cccc(C(=O)O)c1,C[NH+]([NH3+])c1cccc(C(=O)[O-])c1,C[NH+](N)c1cccc(C(=O)O)c1	CN([NH3+])c1cccc(C(=O)[O-])c1,CN(N)c1cccc(C(=O)O)c1,C[NH+](N)c1cccc(C(=O)[O-])c1	mol8826	CN(N)c1cccc(C(=O)O)c1
2.90000009536743	QSARToolbox	1	0	CN([NH3+])c1cccc(C(=O)O)c1,C[NH+]([NH3+])c1cccc(C(=O)[O-])c1,C[NH+](N)c1cccc(C(=O)O)c1	CN([NH3+])c1cccc(C(=O)[O-])c1,CN(N)c1cccc(C(=O)O)c1,C[NH+](N)c1cccc(C(=O)[O-])c1	mol8826	CN(N)c1cccc(C(=O)O)c1
3.41	IUPAC digitized pKa	1	0	C[NH+]([NH3+])c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)O)cc1	CN(N)c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)[O-])cc1	mol8827	CN(N)c1ccc(C(=O)O)cc1
3.41000008583069	QSARToolbox	1	0	C[NH+]([NH3+])c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)O)cc1	CN(N)c1ccc(C(=O)O)cc1,C[NH+](N)c1ccc(C(=O)[O-])cc1,CN([NH3+])c1ccc(C(=O)[O-])cc1	mol8827	CN(N)c1ccc(C(=O)O)cc1
4.65	IUPAC digitized pKa	1	0	N[NH+](Cl)c1ccccc1,[NH3+]N(Cl)c1ccccc1	NN(Cl)c1ccccc1	mol8828	NN(Cl)c1ccccc1
4.92	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
4.85	OCHEM	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
4.78000020980835	QSARToolbox	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
4.92000007629395	QSARToolbox	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
4.78	AttenGpKa training set	1	0	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	NNc1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
-8.9	AttenGpKa training set	2	1	[NH3+][NH2+]c1cccc(Cl)c1	[NH3+]Nc1cccc(Cl)c1,N[NH2+]c1cccc(Cl)c1	mol8829	NNc1cccc(Cl)c1
5.1	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.03	OCHEM	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
4.96000003814697	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.09999990463257	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
-6.09999990463257	QSARToolbox	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
-6.1	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
4.78	IUPAC digitized pKa	1	0	C[NH+](N)c1ccccc1Cl,CN([NH3+])c1ccccc1Cl	CN(N)c1ccccc1Cl	mol8831	CN(N)c1ccccc1Cl
4.78000020980835	QSARToolbox	1	0	C[NH+](N)c1ccccc1Cl,CN([NH3+])c1ccccc1Cl	CN(N)c1ccccc1Cl	mol8831	CN(N)c1ccccc1Cl
4.43	IUPAC digitized pKa	1	0	CN([NH3+])c1cccc(Cl)c1,C[NH+](N)c1cccc(Cl)c1	CN(N)c1cccc(Cl)c1	mol8832	CN(N)c1cccc(Cl)c1
4.42999982833862	QSARToolbox	1	0	CN([NH3+])c1cccc(Cl)c1,C[NH+](N)c1cccc(Cl)c1	CN(N)c1cccc(Cl)c1	mol8832	CN(N)c1cccc(Cl)c1
4.64	IUPAC digitized pKa	1	0	CN([NH3+])c1ccc(Cl)cc1,C[NH+](N)c1ccc(Cl)cc1	CN(N)c1ccc(Cl)cc1	mol8833	CN(N)c1ccc(Cl)cc1
4.6399998664856	QSARToolbox	1	0	CN([NH3+])c1ccc(Cl)cc1,C[NH+](N)c1ccc(Cl)cc1	CN(N)c1ccc(Cl)cc1	mol8833	CN(N)c1ccc(Cl)cc1
5.91	IUPAC digitized pKa	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
5.9099998	OCHEM	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
5.90999984741211	QSARToolbox	1	0	N#CCC[NH2+]N,N#CCCN[NH3+]	N#CCCNN	mol8834	N#CCCNN
4.47	IUPAC digitized pKa	1	0	N#Cc1cccc([NH2+]N)c1,N#Cc1cccc(N[NH3+])c1	N#Cc1cccc(NN)c1	mol8835	N#Cc1cccc(NN)c1
4.5	IUPAC digitized pKa	1	0	N#Cc1cccc([NH2+]N)c1,N#Cc1cccc(N[NH3+])c1	N#Cc1cccc(NN)c1	mol8835	N#Cc1cccc(NN)c1
4.46999979019165	QSARToolbox	1	0	N#Cc1cccc([NH2+]N)c1,N#Cc1cccc(N[NH3+])c1	N#Cc1cccc(NN)c1	mol8835	N#Cc1cccc(NN)c1
4.25	IUPAC digitized pKa	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
3.98	IUPAC digitized pKa	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.2	OCHEM	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.69999980926514	QSARToolbox	1	0	N#Cc1ccc(N[NH3+])cc1,N#Cc1ccc([NH2+]N)cc1	N#Cc1ccc(NN)cc1	mol8836	N#Cc1ccc(NN)cc1
4.65	IUPAC digitized pKa	1	0	C[NH+](N)c1ccc(Br)cc1Br,CN([NH3+])c1ccc(Br)cc1Br	CN(N)c1ccc(Br)cc1Br	mol8837	CN(N)c1ccc(Br)cc1Br
4.65000009536743	QSARToolbox	1	0	C[NH+](N)c1ccc(Br)cc1Br,CN([NH3+])c1ccc(Br)cc1Br	CN(N)c1ccc(Br)cc1Br	mol8837	CN(N)c1ccc(Br)cc1Br
4.3	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Cl)cc1Cl,N[NH2+]c1ccc(Cl)cc1Cl	NNc1ccc(Cl)cc1Cl	mol8838	NNc1ccc(Cl)cc1Cl
4.30000019073486	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1Cl,N[NH2+]c1ccc(Cl)cc1Cl	NNc1ccc(Cl)cc1Cl	mol8838	NNc1ccc(Cl)cc1Cl
4.44	IUPAC digitized pKa	1	0	[NH3+]Nc1cc(Cl)ccc1Cl,N[NH2+]c1cc(Cl)ccc1Cl	NNc1cc(Cl)ccc1Cl	mol8839	NNc1cc(Cl)ccc1Cl
4.44000005722046	QSARToolbox	1	0	[NH3+]Nc1cc(Cl)ccc1Cl,N[NH2+]c1cc(Cl)ccc1Cl	NNc1cc(Cl)ccc1Cl	mol8839	NNc1cc(Cl)ccc1Cl
4.8	IUPAC digitized pKa	1	0	N[NH2+]c1ccc(Cl)c(Cl)c1,[NH3+]Nc1ccc(Cl)c(Cl)c1	NNc1ccc(Cl)c(Cl)c1	mol8840	NNc1ccc(Cl)c(Cl)c1
4.80000019073486	QSARToolbox	1	0	N[NH2+]c1ccc(Cl)c(Cl)c1,[NH3+]Nc1ccc(Cl)c(Cl)c1	NNc1ccc(Cl)c(Cl)c1	mol8840	NNc1ccc(Cl)c(Cl)c1
5.72	IUPAC digitized pKa	1	0	Cc1ccc([NH2+]N)c(C)c1,Cc1ccc(N[NH3+])c(C)c1	Cc1ccc(NN)c(C)c1	mol8841	Cc1ccc(NN)c(C)c1
5.71999979019165	QSARToolbox	1	0	Cc1ccc([NH2+]N)c(C)c1,Cc1ccc(N[NH3+])c(C)c1	Cc1ccc(NN)c(C)c1	mol8841	Cc1ccc(NN)c(C)c1
5.97	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]N,CCOC(=O)CN[NH3+]	CCOC(=O)CNN	mol8842	CCOC(=O)CNN
5.96999979019165	QSARToolbox	1	0	CCOC(=O)C[NH2+]N,CCOC(=O)CN[NH3+]	CCOC(=O)CNN	mol8842	CCOC(=O)CNN
4.66	IUPAC digitized pKa	1	0	CCOC(=O)N([NH3+])c1ccccc1	CCOC(=O)N(N)c1ccccc1	mol8843	CCOC(=O)N(N)c1ccccc1
4.81	IUPAC digitized pKa	1	0	CCOC(=O)c1cccc([NH2+]N)c1,CCOC(=O)c1cccc(N[NH3+])c1	CCOC(=O)c1cccc(NN)c1	mol8844	CCOC(=O)c1cccc(NN)c1
4.80999994277954	QSARToolbox	1	0	CCOC(=O)c1cccc([NH2+]N)c1,CCOC(=O)c1cccc(N[NH3+])c1	CCOC(=O)c1cccc(NN)c1	mol8844	CCOC(=O)c1cccc(NN)c1
4.91	IUPAC digitized pKa	1	0	CCOC(=O)c1ccccc1N(C)[NH3+],CCOC(=O)c1ccccc1[NH+](C)N	CCOC(=O)c1ccccc1N(C)N	mol8846	CCOC(=O)c1ccccc1N(C)N
4.90999984741211	QSARToolbox	1	0	CCOC(=O)c1ccccc1N(C)[NH3+],CCOC(=O)c1ccccc1[NH+](C)N	CCOC(=O)c1ccccc1N(C)N	mol8846	CCOC(=O)c1ccccc1N(C)N
4.45	IUPAC digitized pKa	1	0	CCOC(=O)c1cccc([NH+](C)N)c1,CCOC(=O)c1cccc(N(C)[NH3+])c1	CCOC(=O)c1cccc(N(C)N)c1	mol8847	CCOC(=O)c1cccc(N(C)N)c1
4.44999980926514	QSARToolbox	1	0	CCOC(=O)c1cccc([NH+](C)N)c1,CCOC(=O)c1cccc(N(C)[NH3+])c1	CCOC(=O)c1cccc(N(C)N)c1	mol8847	CCOC(=O)c1cccc(N(C)N)c1
4.15	IUPAC digitized pKa	1	0	CCOC(=O)c1ccc([NH+](C)N)cc1,CCOC(=O)c1ccc(N(C)[NH3+])cc1	CCOC(=O)c1ccc(N(C)N)cc1	mol8848	CCOC(=O)c1ccc(N(C)N)cc1
4.15000009536743	QSARToolbox	1	0	CCOC(=O)c1ccc([NH+](C)N)cc1,CCOC(=O)c1ccc(N(C)[NH3+])cc1	CCOC(=O)c1ccc(N(C)N)cc1	mol8848	CCOC(=O)c1ccc(N(C)N)cc1
5.36	IUPAC digitized pKa	1	0	CCO[NH+](N)c1ccccc1,CCON([NH3+])c1ccccc1	CCON(N)c1ccccc1	mol8849	CCON(N)c1ccccc1
5.14	IUPAC digitized pKa	1	0	CCOc1cccc([NH2+]N)c1,CCOc1cccc(N[NH3+])c1	CCOc1cccc(NN)c1	mol8850	CCOc1cccc(NN)c1
5.1399998664856	QSARToolbox	1	0	CCOc1cccc([NH2+]N)c1,CCOc1cccc(N[NH3+])c1	CCOc1cccc(NN)c1	mol8850	CCOc1cccc(NN)c1
5.59	IUPAC digitized pKa	1	0	CCOc1ccc(N[NH3+])cc1,CCOc1ccc([NH2+]N)cc1	CCOc1ccc(NN)cc1	mol8851	CCOc1ccc(NN)cc1
5.59000015258789	QSARToolbox	1	0	CCOc1ccc(N[NH3+])cc1,CCOc1ccc([NH2+]N)cc1	CCOc1ccc(NN)cc1	mol8851	CCOc1ccc(NN)cc1
5.16	IUPAC digitized pKa	1	0	CC[NH+](N)c1ccccc1,CCN([NH3+])c1ccccc1	CCN(N)c1ccccc1	mol8852	CCN(N)c1ccccc1
5.15999984741211	QSARToolbox	1	0	CC[NH+](N)c1ccccc1,CCN([NH3+])c1ccccc1	CCN(N)c1ccccc1	mol8852	CCN(N)c1ccccc1
7.12	IUPAC digitized pKa	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
7.1199999	OCHEM	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
7.11999988555908	QSARToolbox	1	0	[NH3+]NCCO,N[NH2+]CCO	NNCCO	mol8853	NNCCO
4.77	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc(I)c1,N[NH2+]c1cccc(I)c1	NNc1cccc(I)c1	mol8854	NNc1cccc(I)c1
4.7	OCHEM	1	0	[NH3+]Nc1cccc(I)c1,N[NH2+]c1cccc(I)c1	NNc1cccc(I)c1	mol8854	NNc1cccc(I)c1
4.9	IUPAC digitized pKa	1	0	N[NH2+]c1ccc(I)cc1,[NH3+]Nc1ccc(I)cc1	NNc1ccc(I)cc1	mol8855	NNc1ccc(I)cc1
5.53	IUPAC digitized pKa	1	0	COc1ccccc1N[NH3+],COc1ccccc1[NH2+]N	COc1ccccc1NN	mol8856	COc1ccccc1NN
5.53000020980835	QSARToolbox	1	0	COc1ccccc1N[NH3+],COc1ccccc1[NH2+]N	COc1ccccc1NN	mol8856	COc1ccccc1NN
5.3	IUPAC digitized pKa	1	0	COc1cccc(N[NH3+])c1,COc1cccc([NH2+]N)c1	COc1cccc(NN)c1	mol8857	COc1cccc(NN)c1
5.30000019073486	QSARToolbox	1	0	COc1cccc(N[NH3+])c1,COc1cccc([NH2+]N)c1	COc1cccc(NN)c1	mol8857	COc1cccc(NN)c1
5.71	IUPAC digitized pKa	1	0	COc1ccc([NH2+]N)cc1,COc1ccc(N[NH3+])cc1	COc1ccc(NN)cc1	mol8858	COc1ccc(NN)cc1
5.71000003814697	QSARToolbox	1	0	COc1ccc([NH2+]N)cc1,COc1ccc(N[NH3+])cc1	COc1ccc(NN)cc1	mol8858	COc1ccc(NN)cc1
5.42	IUPAC digitized pKa	1	0	COc1ccccc1[NH+](C)N,COc1ccccc1N(C)[NH3+]	COc1ccccc1N(C)N	mol8859	COc1ccccc1N(C)N
5.42000007629395	QSARToolbox	1	0	COc1ccccc1[NH+](C)N,COc1ccccc1N(C)[NH3+]	COc1ccccc1N(C)N	mol8859	COc1ccccc1N(C)N
4.9	IUPAC digitized pKa	1	0	COc1cccc(N(C)[NH3+])c1,COc1cccc([NH+](C)N)c1	COc1cccc(N(C)N)c1	mol8860	COc1cccc(N(C)N)c1
4.90000009536743	QSARToolbox	1	0	COc1cccc(N(C)[NH3+])c1,COc1cccc([NH+](C)N)c1	COc1cccc(N(C)N)c1	mol8860	COc1cccc(N(C)N)c1
5.6	IUPAC digitized pKa	1	0	COc1ccc(N(C)[NH3+])cc1,COc1ccc([NH+](C)N)cc1	COc1ccc(N(C)N)cc1	mol8861	COc1ccc(N(C)N)cc1
5.59999990463257	QSARToolbox	1	0	COc1ccc(N(C)[NH3+])cc1,COc1ccc([NH+](C)N)cc1	COc1ccc(N(C)N)cc1	mol8861	COc1ccc(N(C)N)cc1
6.03	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)N)c(C)c1,Cc1ccc(N(C)[NH3+])c(C)c1	Cc1ccc(N(C)N)c(C)c1	mol8863	Cc1ccc(N(C)N)c(C)c1
6.30000019073486	QSARToolbox	1	0	Cc1ccc([NH+](C)N)c(C)c1,Cc1ccc(N(C)[NH3+])c(C)c1	Cc1ccc(N(C)N)c(C)c1	mol8863	Cc1ccc(N(C)N)c(C)c1
4.32	IUPAC digitized pKa	1	0	CN([NH3+])c1ccccc1[N+](=O)[O-],C[NH+](N)c1ccccc1[N+](=O)[O-]	CN(N)c1ccccc1[N+](=O)[O-]	mol8864	CN(N)c1ccccc1[N+](=O)[O-]
4.32000017166138	QSARToolbox	1	0	CN([NH3+])c1ccccc1[N+](=O)[O-],C[NH+](N)c1ccccc1[N+](=O)[O-]	CN(N)c1ccccc1[N+](=O)[O-]	mol8864	CN(N)c1ccccc1[N+](=O)[O-]
4.98	IUPAC digitized pKa	1	0	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	CN(N)c1ccccc1	mol8865	CN(N)c1ccccc1
4.98000001907349	QSARToolbox	1	0	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	CN(N)c1ccccc1	mol8865	CN(N)c1ccccc1
-4.8	AttenGpKa training set	2	1	C[NH+]([NH3+])c1ccccc1	CN([NH3+])c1ccccc1,C[NH+](N)c1ccccc1	mol8865	CN(N)c1ccccc1
5.32	IUPAC digitized pKa	1	0	Cc1ccccc1N[NH3+],Cc1ccccc1[NH2+]N	Cc1ccccc1NN	mol8866	Cc1ccccc1NN
5.32000017166138	QSARToolbox	1	0	Cc1ccccc1N[NH3+],Cc1ccccc1[NH2+]N	Cc1ccccc1NN	mol8866	Cc1ccccc1NN
5.26	IUPAC digitized pKa	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.43	IUPAC digitized pKa	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.345	OCHEM	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.26000022888184	QSARToolbox	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.42999982833862	QSARToolbox	1	0	Cc1cccc(N[NH3+])c1,Cc1cccc([NH2+]N)c1	Cc1cccc(NN)c1	mol8867	Cc1cccc(NN)c1
5.32	IUPAC digitized pKa	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.49	IUPAC digitized pKa	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.405	OCHEM	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.32000017166138	QSARToolbox	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
5.48999977111816	QSARToolbox	1	0	Cc1ccc([NH2+]N)cc1,Cc1ccc(N[NH3+])cc1	Cc1ccc(NN)cc1	mol8868	Cc1ccc(NN)cc1
2.03	IUPAC digitized pKa	1	0	C[NH+](N)c1ccc([SH](=O)=O)cc1,CN([NH3+])c1ccc([SH](=O)=O)cc1	CN(N)c1ccc([SH](=O)=O)cc1	mol8869	CN(N)c1ccc([SH](=O)=O)cc1
2.29999995231628	QSARToolbox	1	0	C[NH+](N)c1ccc([SH](=O)=O)cc1,CN([NH3+])c1ccc([SH](=O)=O)cc1	CN(N)c1ccc([SH](=O)=O)cc1	mol8869	CN(N)c1ccc([SH](=O)=O)cc1
5.29	IUPAC digitized pKa	1	0	Cc1ccccc1[NH+](C)N,Cc1ccccc1N(C)[NH3+]	Cc1ccccc1N(C)N	mol8870	Cc1ccccc1N(C)N
5.28999996185303	QSARToolbox	1	0	Cc1ccccc1[NH+](C)N,Cc1ccccc1N(C)[NH3+]	Cc1ccccc1N(C)N	mol8870	Cc1ccccc1N(C)N
5.09	IUPAC digitized pKa	1	0	Cc1cccc([NH+](C)N)c1,Cc1cccc(N(C)[NH3+])c1	Cc1cccc(N(C)N)c1	mol8871	Cc1cccc(N(C)N)c1
5.90000009536743	QSARToolbox	1	0	Cc1cccc([NH+](C)N)c1,Cc1cccc(N(C)[NH3+])c1	Cc1cccc(N(C)N)c1	mol8871	Cc1cccc(N(C)N)c1
5.3	IUPAC digitized pKa	1	0	Cc1ccc([NH+](C)N)cc1,Cc1ccc(N(C)[NH3+])cc1	Cc1ccc(N(C)N)cc1	mol8872	Cc1ccc(N(C)N)cc1
5.30000019073486	QSARToolbox	1	0	Cc1ccc([NH+](C)N)cc1,Cc1ccc(N(C)[NH3+])cc1	Cc1ccc(N(C)N)cc1	mol8872	Cc1ccc(N(C)N)cc1
5.06	IUPAC digitized pKa	1	0	[NH3+]Nc1cccc2ccccc12,N[NH2+]c1cccc2ccccc12	NNc1cccc2ccccc12	mol8873	NNc1cccc2ccccc12
5.59999990463257	QSARToolbox	1	0	[NH3+]Nc1cccc2ccccc12,N[NH2+]c1cccc2ccccc12	NNc1cccc2ccccc12	mol8873	NNc1cccc2ccccc12
3.5	IUPAC digitized pKa	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
3.72000002861023	QSARToolbox	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.69999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.7	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
4.39	IUPAC digitized pKa	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
4.36	IUPAC digitized pKa	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
4.375	OCHEM	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
4.3899998664856	QSARToolbox	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
4.3600001335144	QSARToolbox	1	0	N[NH2+]c1cccc([N+](=O)[O-])c1,[NH3+]Nc1cccc([N+](=O)[O-])c1	NNc1cccc([N+](=O)[O-])c1	mol8875	NNc1cccc([N+](=O)[O-])c1
5.34	IUPAC digitized pKa	1	0	N[NH2+]CC(F)(F)C(F)(F)C(F)(F)C(F)F,[NH3+]NCC(F)(F)C(F)(F)C(F)(F)C(F)F	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F	mol8877	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F
5.34000015258789	QSARToolbox	1	0	N[NH2+]CC(F)(F)C(F)(F)C(F)(F)C(F)F,[NH3+]NCC(F)(F)C(F)(F)C(F)(F)C(F)F	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F	mol8877	NNCC(F)(F)C(F)(F)C(F)(F)C(F)F
5.36	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Oc2ccccc2)cc1,N[NH2+]c1ccc(Oc2ccccc2)cc1	NNc1ccc(Oc2ccccc2)cc1	mol8878	NNc1ccc(Oc2ccccc2)cc1
5.27	IUPAC digitized pKa	1	0	N[NH2+]c1ccccc1,[NH3+]Nc1ccccc1	NNc1ccccc1	mol8879	NNc1ccccc1
5.235	OCHEM	1	0	N[NH2+]c1ccccc1,[NH3+]Nc1ccccc1	NNc1ccccc1	mol8879	NNc1ccccc1
6.8	IUPAC digitized pKa	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
6.8000002	OCHEM	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
6.80000019073486	QSARToolbox	1	0	N[NH2+]CCOc1ccccc1,[NH3+]NCCOc1ccccc1	NNCCOc1ccccc1	mol8880	NNCCOc1ccccc1
5.46	IUPAC digitized pKa	1	0	C#CCN[NH3+],C#CC[NH2+]N	C#CCNN	mol8881	C#CCNN
5.46000003814697	QSARToolbox	1	0	C#CCN[NH3+],C#CC[NH2+]N	C#CCNN	mol8881	C#CCNN
2.33	IUPAC digitized pKa	1	0	[NH3+]Nc1ccccc1S(=O)(=O)O,N[NH2+]c1ccccc1S(=O)(=O)O,[NH3+][NH2+]c1ccccc1S(=O)(=O)[O-]	N[NH2+]c1ccccc1S(=O)(=O)[O-],NNc1ccccc1S(=O)(=O)O,[NH3+]Nc1ccccc1S(=O)(=O)[O-]	mol8882	NNc1ccccc1S(=O)(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+]Nc1ccccc1S(=O)(=O)O,N[NH2+]c1ccccc1S(=O)(=O)O,[NH3+][NH2+]c1ccccc1S(=O)(=O)[O-]	N[NH2+]c1ccccc1S(=O)(=O)[O-],NNc1ccccc1S(=O)(=O)O,[NH3+]Nc1ccccc1S(=O)(=O)[O-]	mol8882	NNc1ccccc1S(=O)(=O)O
2.43	IUPAC digitized pKa	0	-1	NNc1cccc(S(=O)(=O)O)c1,N[NH2+]c1cccc(S(=O)(=O)[O-])c1,[NH3+]Nc1cccc(S(=O)(=O)[O-])c1	NNc1cccc(S(=O)(=O)[O-])c1	mol8883	NNc1cccc(S(=O)(=O)O)c1
2.4300000667572	QSARToolbox	0	-1	NNc1cccc(S(=O)(=O)O)c1,N[NH2+]c1cccc(S(=O)(=O)[O-])c1,[NH3+]Nc1cccc(S(=O)(=O)[O-])c1	NNc1cccc(S(=O)(=O)[O-])c1	mol8883	NNc1cccc(S(=O)(=O)O)c1
2.61	IUPAC digitized pKa	0	-1	N[NH2+]c1ccc(S(=O)(=O)[O-])cc1,NNc1ccc(S(=O)(=O)O)cc1,[NH3+]Nc1ccc(S(=O)(=O)[O-])cc1	NNc1ccc(S(=O)(=O)[O-])cc1	mol8884	NNc1ccc(S(=O)(=O)O)cc1
2.60999989509583	QSARToolbox	0	-1	N[NH2+]c1ccc(S(=O)(=O)[O-])cc1,NNc1ccc(S(=O)(=O)O)cc1,[NH3+]Nc1ccc(S(=O)(=O)[O-])cc1	NNc1ccc(S(=O)(=O)[O-])cc1	mol8884	NNc1ccc(S(=O)(=O)O)cc1
5.59	IUPAC digitized pKa	1	0	C[C@H](N[NH3+])C(F)(F)C(F)F,C[C@H]([NH2+]N)C(F)(F)C(F)F	C[C@H](NN)C(F)(F)C(F)F	mol8885	CC(NN)C(F)(F)C(F)F
5.59000015258789	QSARToolbox	1	0	C[C@H](N[NH3+])C(F)(F)C(F)F,C[C@H]([NH2+]N)C(F)(F)C(F)F	C[C@H](NN)C(F)(F)C(F)F	mol8885	CC(NN)C(F)(F)C(F)F
5.38	IUPAC digitized pKa	1	0	N[NH2+]CC(F)(F)F,[NH3+]NCC(F)(F)F	NNCC(F)(F)F	mol8886	NNCC(F)(F)F
5.38000011444092	QSARToolbox	1	0	N[NH2+]CC(F)(F)F,[NH3+]NCC(F)(F)F	NNCC(F)(F)F	mol8886	NNCC(F)(F)F
0.59	IUPAC digitized pKa	1	0	C/C(=[NH+]\NC(N)=O)C(=O)O	C/C(=[NH+]\NC(N)=O)C(=O)[O-],C/C(=N\NC(N)=O)C(=O)O	mol8899	C/C(=N\NC(N)=O)C(=O)O
3.737	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.739	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.71	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.76	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.56	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.75	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
4.2	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.772	IUPAC digitized pKa	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.69	Datawarrior	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.742	OCHEM	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.6900001	OCHEM	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.76999998092651	QSARToolbox	0	-1	O=CO	O=C[O-]	mol720	O=CO
3.727	AttenGpKa training set	0	-1	O=CO	O=C[O-]	mol720	O=CO
7.1	IUPAC digitized pKa	0	-1	O=COO	O=CO[O-]	mol710	O=COO
7.0999999	OCHEM	0	-1	O=COO	O=CO[O-]	mol710	O=COO
7.09999990463257	QSARToolbox	0	-1	O=COO	O=CO[O-]	mol710	O=COO
15.5	IUPAC digitized pKa	0	-1	CO	C[O-]	mol690	CO
15.09	IUPAC digitized pKa	0	-1	CO	C[O-]	mol690	CO
15.52	Datawarrior	0	-1	CO	C[O-]	mol690	CO
15.295	OCHEM	0	-1	CO	C[O-]	mol690	CO
16.0	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.539999961853	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
14.6300001144409	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.4700002670288	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.8999996185303	QSARToolbox	0	-1	CO	C[O-]	mol690	CO
15.57666667	AttenGpKa training set	0	-1	CO	C[O-]	mol690	CO
11.5	IUPAC digitized pKa	0	-1	COO	CO[O-]	mol8900	COO
11.25	AttenGpKa training set	0	-1	COO	CO[O-]	mol8900	COO
0.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.05	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.23	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.17	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.11	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.02	IUPAC digitized pKa	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.140000000596046	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.600000023841858	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
0.170000001788139	QSARToolbox	0	-1	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8901	O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
3.63	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.72	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.6	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.51	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.43	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.57	IUPAC digitized pKa	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.5699999332428	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])C[N+](=O)[O-]	O=[N+]([O-])[CH-][N+](=O)[O-]	mol8902	O=[N+]([O-])C[N+](=O)[O-]
8.65	IUPAC digitized pKa	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
8.77	Datawarrior	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
8.7700005	OCHEM	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
8.77999973297119	QSARToolbox	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
8.67000007629395	QSARToolbox	0	-1	O=CNO	O=CN[O-]	mol669	O=CNO
2.95	IUPAC digitized pKa	0	-1	NC(=S)S	NC(=S)[S-]	mol8904	NC(=S)S
2.95000004768372	QSARToolbox	0	-1	NC(=S)S	NC(=S)[S-]	mol8904	NC(=S)S
1.65	IUPAC digitized pKa	0	-1	O=[S@@](O)CO	O=[S@@]([O-])CO	mol8905	O=S(O)CO
1.64999997615814	QSARToolbox	0	-1	O=[S@@](O)CO	O=[S@@]([O-])CO	mol8905	O=S(O)CO
-1.86	IUPAC digitized pKa	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-1.2	IUPAC digitized pKa	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-1.86000001430511	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-2.59999990463257	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
1.25999999046326	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-1.20000004768372	QSARToolbox	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
-1.25	AttenGpKa training set	0	-1	CS(=O)(=O)O	CS(=O)(=O)[O-]	mol8907	CS(=O)(=O)O
1.87	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.19	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.12	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.29	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.29	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.23	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.41	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.35	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.48	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.34	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.35	IUPAC digitized pKa	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.1	IUPAC digitized pKa	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.6	OCHEM	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.365	OCHEM	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.5	OCHEM	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
2.34999990463257	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
2.11999988555908	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
2.38000011444092	QSARToolbox	0	-1	CP(=O)(O)O	CP(=O)([O-])O	mol8909	CP(=O)(O)O
7.73999977111816	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.61999988555908	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.28999996185303	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.53000020980835	QSARToolbox	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
7.74	AttenGpKa training set	-1	-2	CP(=O)([O-])O	CP(=O)([O-])[O-]	mol8909	CP(=O)(O)O
8.53	IUPAC digitized pKa	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
4.58	IUPAC digitized pKa	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
7.82	IUPAC digitized pKa	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
3.91	OCHEM	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
8.0	OCHEM	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
3.60999989509583	QSARToolbox	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
8.48999977111816	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
8.23999977111816	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
3.86999988555908	QSARToolbox	0	-1	C[As](=O)(O)O	C[As](=O)([O-])O	mol8910	C[As](=O)(O)O
8.18000030517578	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
8.52999973297119	QSARToolbox	-1	-2	C[As](=O)([O-])O	C[As](=O)([O-])[O-]	mol8910	C[As](=O)(O)O
1.54	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.31	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
1.52	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.58	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
1.45	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.46	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.43	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.6	IUPAC digitized pKa	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.75	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
6.61	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
6.59	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
6.7	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
6.71	IUPAC digitized pKa	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
1.53	OCHEM	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.5	OCHEM	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
1.53999996185303	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.51999998092651	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
1.45000004768372	QSARToolbox	0	-1	COP(=O)(O)O	COP(=O)([O-])O	mol8911	COP(=O)(O)O
6.57999992370606	QSARToolbox	-1	-2	COP(=O)([O-])O	COP(=O)([O-])[O-]	mol8911	COP(=O)(O)O
1.88	IUPAC digitized pKa	1	0	NC(=S)N[NH3+]	NNC(N)=S	mol8912	NNC(N)=S
12.81	IUPAC digitized pKa	0	-1	NNC(N)=S	[NH-]C(=S)NN,N[N-]C(N)=S	mol8912	NNC(N)=S
13.42	IUPAC digitized pKa	0	-1	NNC(N)=S	[NH-]C(=S)NN,N[N-]C(N)=S	mol8912	NNC(N)=S
1.82000005245209	QSARToolbox	1	0	NC(=S)N[NH3+]	NNC(N)=S	mol8912	NNC(N)=S
2.49	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
6.87	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
10.54	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
10.33	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
3.05	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.35	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
10.96	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
1.7	IUPAC digitized pKa	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.75	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.33	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
10.42	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
2.87	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.45	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
10.69	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
3.08	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.57	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
10.47	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CP(=O)([O-])O	O=P([O-])([O-])CP(=O)([O-])[O-]	mol8913	O=P(O)(O)CP(=O)(O)O
2.0	OCHEM	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.3	OCHEM	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.4	OCHEM	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
2.5699999332428	QSARToolbox	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
6.86999988555908	QSARToolbox	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
2.5	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
1.70000004768372	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.49000000953674	QSARToolbox	0	-1	O=P(O)(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
3.5	QSARToolbox	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
7.44999980926514	QSARToolbox	-2	-3	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	O=P([O-])([O-])CP(=O)([O-])O	mol8913	O=P(O)(O)CP(=O)(O)O
2.57	AttenGpKa training set	-1	-2	O=P([O-])(O)CP(=O)(O)O	O=P([O-])(O)CP(=O)([O-])O,O=P([O-])([O-])CP(=O)(O)O	mol8913	O=P(O)(O)CP(=O)(O)O
2.74	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(O)P(=O)(O)O	O=P([O-])(O)C(O)P(=O)([O-])O,O=P([O-])([O-])C(O)P(=O)(O)O	mol8914	O=P(O)(O)C(O)P(=O)(O)O
7.05	IUPAC digitized pKa	-2	-3	O=P([O-])(O)C(O)P(=O)([O-])O,O=P([O-])([O-])C(O)P(=O)(O)O	O=P([O-])([O-])C(O)P(=O)([O-])O	mol8914	O=P(O)(O)C(O)P(=O)(O)O
10.56	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])C(O)P(=O)([O-])O	O=P([O-])([O-])C(O)P(=O)([O-])[O-]	mol8914	O=P(O)(O)C(O)P(=O)(O)O
6.45	IUPAC digitized pKa	-3	-4	CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O	CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-]	mol8915	COP(=O)(O)OP(=O)(O)OP(=O)(O)O
6.44999980926514	QSARToolbox	-3	-4	CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-],CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O	CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-]	mol8915	COP(=O)(O)OP(=O)(O)OP(=O)(O)O
5.99	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)Cl	O=[N+]([O-])[C-](Cl)Cl	mol8916	O=[N+]([O-])C(Cl)Cl
5.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)Cl	O=[N+]([O-])[C-](Cl)Cl	mol8916	O=[N+]([O-])C(Cl)Cl
5.98999977111816	QSARToolbox	0	-1	O=[N+]([O-])C(Cl)Cl	O=[N+]([O-])[C-](Cl)Cl	mol8916	O=[N+]([O-])C(Cl)Cl
12.4	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)F	O=[N+]([O-])[C-](F)F	mol8917	O=[N+]([O-])C(F)F
3.8	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.67	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.53	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.36	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.28	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.62	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.665	AttenGpKa training set	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.6	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.64	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.47	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.58	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.47000002861023	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.535	AttenGpKa training set	0	-1	O=[N+]([O-])C(Br)[N+](=O)[O-]	O=[N+]([O-])[C-](Br)[N+](=O)[O-]	mol8919	O=[N+]([O-])C(Br)[N+](=O)[O-]
3.19	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(I)[N+](=O)[O-]	O=[N+]([O-])[C-](I)[N+](=O)[O-]	mol8920	O=[N+]([O-])C(I)[N+](=O)[O-]
3.19000005722046	QSARToolbox	0	-1	O=[N+]([O-])C(I)[N+](=O)[O-]	O=[N+]([O-])[C-](I)[N+](=O)[O-]	mol8920	O=[N+]([O-])C(I)[N+](=O)[O-]
8.31	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)[N+](=O)[O-]	O=[N+]([O-])[C-](F)[N+](=O)[O-]	mol8921	O=[N+]([O-])C(F)[N+](=O)[O-]
7.7	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)[N+](=O)[O-]	O=[N+]([O-])[C-](F)[N+](=O)[O-]	mol8921	O=[N+]([O-])C(F)[N+](=O)[O-]
6.99	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)[N+](=O)[O-]	O=[N+]([O-])[C-](F)[N+](=O)[O-]	mol8921	O=[N+]([O-])C(F)[N+](=O)[O-]
6.37	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)[N+](=O)[O-]	O=[N+]([O-])[C-](F)[N+](=O)[O-]	mol8921	O=[N+]([O-])C(F)[N+](=O)[O-]
7.2	IUPAC digitized pKa	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
7.16	IUPAC digitized pKa	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
7.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
7.15999984741211	QSARToolbox	0	-1	O=[N+]([O-])CCl	O=[N+]([O-])[CH-]Cl	mol8922	O=[N+]([O-])CCl
1.01	IUPAC digitized pKa	0	-1	OP(O)C(F)(F)F	""	mol8923	OP(O)C(F)(F)F
4.28	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
1.63	IUPAC digitized pKa	0	-1	O=P(O)(O)C(Cl)(Cl)Cl	O=P([O-])(O)C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
4.71	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
4.80999994277954	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
1.62999999523163	QSARToolbox	0	-1	O=P(O)(O)C(Cl)(Cl)Cl	O=P([O-])(O)C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
4.28000020980835	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
4.81	AttenGpKa training set	-1	-2	O=P([O-])(O)C(Cl)(Cl)Cl	O=P([O-])([O-])C(Cl)(Cl)Cl	mol8924	O=P(O)(O)C(Cl)(Cl)Cl
1.17	IUPAC digitized pKa	0	-1	O=P(O)(O)C(F)(F)F	O=P([O-])(O)C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
3.93	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(F)(F)F	O=P([O-])([O-])C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
3.92	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(F)(F)F	O=P([O-])([O-])C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
3.9300000667572	QSARToolbox	-1	-2	O=P([O-])(O)C(F)(F)F	O=P([O-])([O-])C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
1.1599999666214	QSARToolbox	0	-1	O=P(O)(O)C(F)(F)F	O=P([O-])(O)C(F)(F)F	mol8925	O=P(O)(O)C(F)(F)F
1.12	IUPAC digitized pKa	0	-1	O=[As](O)(O)C(F)(F)F	O=[As]([O-])(O)C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
5.5	IUPAC digitized pKa	-1	-2	O=[As]([O-])(O)C(F)(F)F	O=[As]([O-])([O-])C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
1.4	OCHEM	0	-1	O=[As](O)(O)C(F)(F)F	O=[As]([O-])(O)C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
5.2	OCHEM	-1	-2	O=[As]([O-])(O)C(F)(F)F	O=[As]([O-])([O-])C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
1.12000000476837	QSARToolbox	0	-1	O=[As](O)(O)C(F)(F)F	O=[As]([O-])(O)C(F)(F)F	mol8926	O=[As](O)(O)C(F)(F)F
4.97	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
1.14	IUPAC digitized pKa	0	-1	O=P(O)(O)C(Cl)Cl	O=P([O-])(O)C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
5.58	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
5.61	OCHEM	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
5.6100001335144	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
1.13999998569489	QSARToolbox	0	-1	O=P(O)(O)C(Cl)Cl	O=P([O-])(O)C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
4.96999979019165	QSARToolbox	-1	-2	O=P([O-])(O)C(Cl)Cl	O=P([O-])([O-])C(Cl)Cl	mol8927	O=P(O)(O)C(Cl)Cl
1.51	IUPAC digitized pKa	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
6.17	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
1.4	OCHEM	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
6.3	OCHEM	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
6.30000019073486	QSARToolbox	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
1.39999997615814	QSARToolbox	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
1.50999999046326	QSARToolbox	0	-1	O=P(O)(O)CCl	O=P([O-])(O)CCl	mol8928	O=P(O)(O)CCl
6.17000007629395	QSARToolbox	-1	-2	O=P([O-])(O)CCl	O=P([O-])([O-])CCl	mol8928	O=P(O)(O)CCl
6.11	IUPAC digitized pKa	-2	-3	O=P([O-])(O)C(Cl)(Cl)P(=O)([O-])O,O=P([O-])([O-])C(Cl)(Cl)P(=O)(O)O	O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])O	mol8929	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
9.78	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])O	O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])[O-]	mol8929	O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
2.2	IUPAC digitized pKa	0	-1	O=P(O)(O)C(Br)P(=O)(O)O	O=P([O-])(O)C(Br)P(=O)(O)O	mol8930	O=P(O)(O)C(Br)P(=O)(O)O
6.55	IUPAC digitized pKa	-2	-3	O=P([O-])(O)C(Br)P(=O)([O-])O,O=P([O-])([O-])C(Br)P(=O)(O)O	O=P([O-])([O-])C(Br)P(=O)([O-])O	mol8930	O=P(O)(O)C(Br)P(=O)(O)O
10.15	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])C(Br)P(=O)([O-])O	O=P([O-])([O-])C(Br)P(=O)([O-])[O-]	mol8930	O=P(O)(O)C(Br)P(=O)(O)O
10.14	IUPAC digitized pKa	0	-1	O=[N+]([O-])[C@@H](F)Cl	O=[N+]([O-])[C-](F)Cl	mol8931	O=[N+]([O-])C(F)Cl
9.92	IUPAC digitized pKa	0	-1	O=[N+]([O-])[C@@H](F)Cl	O=[N+]([O-])[C-](F)Cl	mol8931	O=[N+]([O-])C(F)Cl
3.18	IUPAC digitized pKa	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.46	IUPAC digitized pKa	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
2.98	IUPAC digitized pKa	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
1.26	Datawarrior	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
2.46	OCHEM	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.08	OCHEM	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.29999995231628	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.3199999332428	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.1800000667572	QSARToolbox	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
3.19	AttenGpKa training set	0	-1	O=CC(=O)O	O=CC(=O)[O-]	mol1772	O=CC(=O)O
1.244	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.252	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.286	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.295	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.1	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.62	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.13	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.85	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.0	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.5	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.32	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.63	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.23	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.65	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.2	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.67	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.37	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.81	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.08	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.55	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.26	IUPAC digitized pKa	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.8	IUPAC digitized pKa	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.25	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.27	OCHEM	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
4.29	OCHEM	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.275	OCHEM	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
3.80999994277954	QSARToolbox	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
1.246666667	AttenGpKa training set	0	-1	O=C(O)C(=O)O	O=C([O-])C(=O)O	mol2014	O=C(O)C(=O)O
4.213333333	AttenGpKa training set	-1	-2	O=C([O-])C(=O)O	O=C([O-])C(=O)[O-]	mol2014	O=C(O)C(=O)O
4.48	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.73	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
5.25	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.76	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.75	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.79	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.95	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
5.21	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
5.51	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
5.74	IUPAC digitized pKa	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.7	Datawarrior	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.756	OCHEM	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.55	OCHEM	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.6999998	OCHEM	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
4.76000022888184	QSARToolbox	0	-1	CC(=O)O	CC(=O)[O-]	mol41	CC(=O)O
3.7	IUPAC digitized pKa	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.62	IUPAC digitized pKa	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.67	Datawarrior	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
14.37	Datawarrior	-1	-2	O=C([O-])CO	O=C([O-])[CH-]O,O=C(O)[CH-][O-],O=C([O-])C[O-]	mol2241	O=C(O)CO
3.83	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.6700001	OCHEM	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.835	OCHEM	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.82999992370605	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.83999991416931	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.61999988555908	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.84999990463257	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
14.3699998855591	QSARToolbox	-1	-2	O=C([O-])CO	O=C([O-])[CH-]O,O=C(O)[CH-][O-],O=C([O-])C[O-]	mol2241	O=C(O)CO
3.8199999332428	QSARToolbox	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
3.865	AttenGpKa training set	0	-1	O=C(O)CO	O=C([O-])CO	mol2241	O=C(O)CO
8.2	IUPAC digitized pKa	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
8.19	Datawarrior	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
8.1899996	OCHEM	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
8.19999980926514	QSARToolbox	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
8.4	AttenGpKa training set	0	-1	CC(=O)OO	CC(=O)O[O-]	mol709	CC(=O)OO
15.93	IUPAC digitized pKa	0	-1	CCO	CC[O-]	mol8728	CCO
15.9	IUPAC digitized pKa	0	-1	CCO	CC[O-]	mol8728	CCO
16.0	IUPAC digitized pKa	0	-1	CCO	CC[O-]	mol8728	CCO
15.54	Datawarrior	0	-1	CCO	CC[O-]	mol8728	CCO
15.915	OCHEM	0	-1	CCO	CC[O-]	mol8728	CCO
15.8999996185303	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.5	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
16.2900009155273	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.6599998474121	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
16.8500003814697	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
14.9700002670288	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.2600002288818	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.4399995803833	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.9300003051758	QSARToolbox	0	-1	CCO	CC[O-]	mol8728	CCO
15.95	AttenGpKa training set	0	-1	CCO	CC[O-]	mol8728	CCO
15.4	IUPAC digitized pKa	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.1	IUPAC digitized pKa	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.04	Datawarrior	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.22	OCHEM	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.55	OCHEM	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.0	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.8000001907349	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.1000003814697	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.039999961853	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
15.3999996185303	QSARToolbox	0	-1	OCCO	[O-]CCO	mol8933	OCCO
14.77	AttenGpKa training set	0	-1	OCCO	[O-]CCO	mol8933	OCCO
11.8	IUPAC digitized pKa	0	-1	CCOO	CCO[O-]	mol8934	CCOO
11.8000001907349	QSARToolbox	0	-1	CCOO	CCO[O-]	mol8934	CCOO
11.45	AttenGpKa training set	0	-1	CCOO	CCO[O-]	mol8934	CCOO
10.61	IUPAC digitized pKa	0	-1	CCS	CC[S-]	mol655	CCS
10.5	IUPAC digitized pKa	0	-1	CCS	CC[S-]	mol655	CCS
10.555	OCHEM	0	-1	CCS	CC[S-]	mol655	CCS
10.6000003814697	QSARToolbox	0	-1	CCS	CC[S-]	mol655	CCS
10.57	AttenGpKa training set	0	-1	CCS	CC[S-]	mol655	CCS
8.96	IUPAC digitized pKa	0	-1	SCCS	[S-]CCS	mol8935	SCCS
10.54	IUPAC digitized pKa	-1	-2	[S-]CCS	[S-]CC[S-]	mol8935	SCCS
9.05	IUPAC digitized pKa	0	-1	SCCS	[S-]CCS	mol8935	SCCS
10.56	IUPAC digitized pKa	-1	-2	[S-]CCS	[S-]CC[S-]	mol8935	SCCS
10.3	OCHEM	-1	-2	[S-]CCS	[S-]CC[S-]	mol8935	SCCS
9.3	OCHEM	0	-1	SCCS	[S-]CCS	mol8935	SCCS
9.5	QSARToolbox	0	-1	SCCS	[S-]CCS	mol8935	SCCS
9.875	AttenGpKa training set	-1	-2	[S-]CCS	[S-]CC[S-]	mol8935	SCCS
0.512	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
-0.51	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.532	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.518	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.513	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.516	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.527	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.528	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.538	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.52	OCHEM	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.639999985694885	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.660000026226044	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.649999976158142	QSARToolbox	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.623333333	AttenGpKa training set	0	-1	O=C(O)C(Cl)(Cl)Cl	O=C([O-])C(Cl)(Cl)Cl	mol1928	O=C(O)C(Cl)(Cl)Cl
0.72	IUPAC digitized pKa	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
-0.15	OCHEM	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
-0.147	OCHEM	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
0.72000002861023	QSARToolbox	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
0.69	AttenGpKa training set	0	-1	O=C(O)C(Br)(Br)Br	O=C([O-])C(Br)(Br)Br	mol1806	O=C(O)C(Br)(Br)Br
1.1	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.52	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.5	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.51	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.48	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.47	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.23	Datawarrior	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.6	OCHEM	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.567	OCHEM	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.3	OCHEM	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.4	OCHEM	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.519999980926514	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.230000004172325	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
1.10000002384186	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.189999997615814	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.200000002980232	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.280000001192093	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
0.270000010728836	QSARToolbox	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
-0.11	AttenGpKa training set	0	-1	O=C(O)C(F)(F)F	O=C([O-])C(F)(F)F	mol2578	O=C(O)C(F)(F)F
1.35	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.3	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.31	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.33	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.38	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.4	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.42	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.44	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.45	IUPAC digitized pKa	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.26	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.36	OCHEM	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.48000001907349	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.35000002384186	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.28999996185303	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.36000001430511	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
2.76999998092651	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.32000005245209	QSARToolbox	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.335	AttenGpKa training set	0	-1	O=C(O)C(Cl)Cl	O=C([O-])C(Cl)Cl	mol1927	O=C(O)C(Cl)Cl
1.48	IUPAC digitized pKa	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
1.39	OCHEM	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
1.48000001907349	QSARToolbox	0	-1	O=C(O)C(Br)Br	O=C([O-])C(Br)Br	mol1759	O=C(O)C(Br)Br
1.13	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.34	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.29	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.31	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.37	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.39	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.41	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.43	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.46	IUPAC digitized pKa	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.24	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.33	OCHEM	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.235	OCHEM	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.29999995231628	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
2.72000002861023	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.12999999523163	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
1.3400000333786	QSARToolbox	0	-1	O=C(O)C(F)F	O=C([O-])C(F)F	mol1767	O=C(O)C(F)F
0.91	IUPAC digitized pKa	0	-1	O=C(S)C(=O)S	O=C([S-])C(=O)S	mol8939	O=C(S)C(=O)S
2.71	IUPAC digitized pKa	-1	-2	O=C([S-])C(=O)S	O=C([S-])C(=O)[S-]	mol8939	O=C(S)C(=O)S
12.24	IUPAC digitized pKa	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.25	IUPAC digitized pKa	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.245	OCHEM	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.1999998092651	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.2399997711182	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.4399995803833	QSARToolbox	0	-1	OCC(Cl)(Cl)Cl	[O-]CC(Cl)(Cl)Cl	mol2262	OCC(Cl)(Cl)Cl
12.37	IUPAC digitized pKa	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
13.02	IUPAC digitized pKa	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.8	IUPAC digitized pKa	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.5	IUPAC digitized pKa	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.39	IUPAC digitized pKa	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.585	OCHEM	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3999996185303	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3699998855591	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.8000001907349	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
11.3999996185303	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3900003433228	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.3000001907349	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
12.4300003051758	QSARToolbox	0	-1	OCC(F)(F)F	[O-]CC(F)(F)F	mol433	OCC(F)(F)F
2.866	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.84	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.7	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.845	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.9	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.955	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
3.004	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
3.062	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
3.134	IUPAC digitized pKa	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.85	Datawarrior	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.87	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.8499999	OCHEM	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.825	OCHEM	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.86999988555908	QSARToolbox	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.85999989509583	QSARToolbox	0	-1	O=C(O)CCl	O=C([O-])CCl	mol1925	O=C(O)CCl
2.92	IUPAC digitized pKa	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.84	Datawarrior	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.9	OCHEM	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.8399999	OCHEM	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.895	OCHEM	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.90000009536743	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.85999989509583	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.89000010490417	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.94000005722046	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.8199999332428	QSARToolbox	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
2.905	AttenGpKa training set	0	-1	O=C(O)CBr	O=C([O-])CBr	mol1926	O=C(O)CBr
3.124	IUPAC digitized pKa	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.211	IUPAC digitized pKa	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.19	IUPAC digitized pKa	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.16	Datawarrior	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.17	OCHEM	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.1600001	OCHEM	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.18	OCHEM	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.165	OCHEM	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.1800000667572	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.16000008583069	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.17000007629395	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.13000011444092	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.15000009536743	QSARToolbox	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
3.171666667	AttenGpKa training set	0	-1	O=C(O)CI	O=C([O-])CI	mol1858	O=C(O)CI
2.72	IUPAC digitized pKa	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.56	Datawarrior	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.586	OCHEM	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.5599999	OCHEM	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.565	OCHEM	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.66	Baltruschat ChEMBL	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.58999991416931	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.66000008583069	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
2.61999988555908	QSARToolbox	0	-1	O=C(O)CF	O=C([O-])CF	mol1924	O=C(O)CF
1.48	IUPAC digitized pKa	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
8.9	IUPAC digitized pKa	-1	-2	O=C([O-])C[N+](=O)[O-]	O=C([O-])[CH-][N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.63	Datawarrior	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.68	OCHEM	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.62999999523163	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.48000001907349	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
1.67999994754791	QSARToolbox	0	-1	O=C(O)C[N+](=O)[O-]	O=C([O-])C[N+](=O)[O-]	mol1774	O=C(O)C[N+](=O)[O-]
2.26	IUPAC digitized pKa	0	-1	O=C(O)CO[N+](=O)[O-]	O=C([O-])CO[N+](=O)[O-]	mol8940	O=C(O)CO[N+](=O)[O-]
2.25999999046326	QSARToolbox	0	-1	O=C(O)CO[N+](=O)[O-]	O=C([O-])CO[N+](=O)[O-]	mol8940	O=C(O)CO[N+](=O)[O-]
12.89	IUPAC digitized pKa	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
13.18	Datawarrior	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
12.8999996185303	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
13.1800003051758	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
12.8900003433228	QSARToolbox	0	-1	OCC(Cl)Cl	[O-]CC(Cl)Cl	mol435	OCC(Cl)Cl
3.62	IUPAC digitized pKa	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.71	Datawarrior	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.33	OCHEM	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.61999988555908	QSARToolbox	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.32999992370605	QSARToolbox	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.2	AttenGpKa training set	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
3.555	AttenGpKa training set	0	-1	CC(=O)S	CC(=O)[S-]	mol8942	CC(=O)S
1.55	IUPAC digitized pKa	0	-1	COC(=S)S	COC(=S)[S-]	mol8943	COC(=S)S
2.29	IUPAC digitized pKa	0	-1	COC(=S)S	COC(=S)[S-]	mol8943	COC(=S)S
2.0699999332428	QSARToolbox	0	-1	COC(=S)S	COC(=S)[S-]	mol8943	COC(=S)S
5.8	IUPAC digitized pKa	1	0	CC(N=O)=[NH+]O	CC(N=O)=NO	mol8944	CC(N=O)=NO
5.8000002	OCHEM	1	0	CC(N=O)=[NH+]O	CC(N=O)=NO	mol8944	CC(N=O)=NO
5.80000019073486	QSARToolbox	1	0	CC(N=O)=[NH+]O	CC(N=O)=NO	mol8944	CC(N=O)=NO
8.88	IUPAC digitized pKa	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.1	IUPAC digitized pKa	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.05	IUPAC digitized pKa	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.075001	OCHEM	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
8.88000011444092	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.10000038146973	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
9.5	QSARToolbox	0	-1	ON=CC=NO,[O-]N=CC=[NH+]O	[O-]N=CC=NO	mol8945	ON=CC=NO
3.42	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.48	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.55	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.35	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.59	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.07	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.66	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.95	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.581	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
3.677	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.55	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.52	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.2	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.22	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.6	IUPAC digitized pKa	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.74	IUPAC digitized pKa	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.38	Datawarrior	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.16	Datawarrior	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.3800001	OCHEM	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.4	OCHEM	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.5855	OCHEM	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.3	OCHEM	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.67000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
3.6800000667572	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
2.92000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.1999998092651	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.42000007629395	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.5500001907349	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.3999996185303	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.57999992370605	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.77999973297119	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.0799999237061	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
10.2299995422363	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.60999989509583	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
9.88000011444092	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
9.86999988555908	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
9.93000030517578	QSARToolbox	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
3.5	QSARToolbox	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
3.69	AttenGpKa training set	0	-1	O=C(O)CS	O=C(O)C[S-],O=C([O-])CS	mol1934	O=C(O)CS
10.46	AttenGpKa training set	-1	-2	O=C(O)C[S-],O=C([O-])CS	O=C([O-])C[S-]	mol1934	O=C(O)CS
5.18	IUPAC digitized pKa	0	-1	NC(=O)C[N+](=O)[O-]	NC(=O)[CH-][N+](=O)[O-],[NH-]C(=O)C[N+](=O)[O-]	mol8946	NC(=O)C[N+](=O)[O-]
5.15	IUPAC digitized pKa	0	-1	NC(=O)C[N+](=O)[O-]	NC(=O)[CH-][N+](=O)[O-],[NH-]C(=O)C[N+](=O)[O-]	mol8946	NC(=O)C[N+](=O)[O-]
5.17999982833862	QSARToolbox	0	-1	NC(=O)C[N+](=O)[O-]	NC(=O)[CH-][N+](=O)[O-],[NH-]C(=O)C[N+](=O)[O-]	mol8946	NC(=O)C[N+](=O)[O-]
7.4	IUPAC digitized pKa	0	-1	CC(=NO)[N+](=O)[O-]	CC(=N[O-])[N+](=O)[O-]	mol8947	CC(=NO)[N+](=O)[O-]
7.40000009536743	QSARToolbox	0	-1	CC(=NO)[N+](=O)[O-]	CC(=N[O-])[N+](=O)[O-]	mol8947	CC(=NO)[N+](=O)[O-]
5.3	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.21	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.13	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.28	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.38	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.06	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
4.91	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.25	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.2800002	OCHEM	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.24	AttenGpKa training set	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
6.97	IUPAC digitized pKa	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
9.0	IUPAC digitized pKa	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.55	IUPAC digitized pKa	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.63	IUPAC digitized pKa	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.9	IUPAC digitized pKa	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.935	OCHEM	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.81	OCHEM	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.80999994277954	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.5	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
8.97999954223633	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.98000001907349	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
10.1999998092651	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
6.96999979019165	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.90000009536743	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
6.55000019073486	QSARToolbox	0	-1	O=C(NO)C(=O)NO	O=C(N[O-])C(=O)NO	mol8949	O=C(NO)C(=O)NO
8.63000011444092	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
8.65999984741211	QSARToolbox	-1	-2	O=C(N[O-])C(=O)NO	O=C(N[O-])C(=O)N[O-]	mol8949	O=C(NO)C(=O)NO
4.24	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CO)[N+](=O)[O-]	O=[N+]([O-])C(C[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CO)[N+](=O)[O-]	mol8950	O=[N+]([O-])C(CO)[N+](=O)[O-]
4.28999996185303	QSARToolbox	0	-1	O=[N+]([O-])C(CO)[N+](=O)[O-]	O=[N+]([O-])C(C[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CO)[N+](=O)[O-]	mol8950	O=[N+]([O-])C(CO)[N+](=O)[O-]
4.23999977111816	QSARToolbox	0	-1	O=[N+]([O-])C(CO)[N+](=O)[O-]	O=[N+]([O-])C(C[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CO)[N+](=O)[O-]	mol8950	O=[N+]([O-])C(CO)[N+](=O)[O-]
4.2	IUPAC digitized pKa	-1	-2	O=C([O-])CS(=O)(=O)O,O=C(O)CS(=O)(=O)[O-]	O=C([O-])CS(=O)(=O)[O-]	mol8951	O=C(O)CS(=O)(=O)O
4.07	IUPAC digitized pKa	-1	-2	O=C([O-])CS(=O)(=O)O,O=C(O)CS(=O)(=O)[O-]	O=C([O-])CS(=O)(=O)[O-]	mol8951	O=C(O)CS(=O)(=O)O
2.24000000953674	QSARToolbox	-1	-2	O=C([O-])CS(=O)(=O)O,O=C(O)CS(=O)(=O)[O-]	O=C([O-])CS(=O)(=O)[O-]	mol8951	O=C(O)CS(=O)(=O)O
10.9	IUPAC digitized pKa	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
10.89	Datawarrior	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
10.8900003433228	QSARToolbox	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
10.62	AttenGpKa training set	0	-1	NC(=S)C(N)=S	[NH-]C(=S)C(N)=S	mol8952	NC(=S)C(N)=S
14.31	IUPAC digitized pKa	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.37	Datawarrior	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.3	OCHEM	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.3000001907349	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.3100004196167	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.5200004577637	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
14.289999961853	QSARToolbox	0	-1	OCCCl	[O-]CCCl	mol445	OCCCl
8.7	IUPAC digitized pKa	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.4	IUPAC digitized pKa	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.07	Datawarrior	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.0699997	OCHEM	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.35000038146973	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
8.69999980926514	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.39999961853027	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.02000045776367	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
8.75	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.19999980926514	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.36999988555908	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.01000022888184	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.42000007629395	QSARToolbox	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
9.36	AttenGpKa training set	0	-1	CC(=O)NO	CC(=O)N[O-]	mol8953	CC(=O)NO
13.2	IUPAC digitized pKa	0	-1	NC(=O)NC(N)=O	NC(=O)[N-]C(N)=O,[NH-]C(=O)NC(N)=O	mol5774	NC(=O)NC(N)=O
13.1999998092651	QSARToolbox	0	-1	NC(=O)NC(N)=O	NC(=O)[N-]C(N)=O,[NH-]C(=O)NC(N)=O	mol5774	NC(=O)NC(N)=O
1.2	IUPAC digitized pKa	0	-1	CC(=O)OP(=O)(O)O	CC(=O)OP(=O)([O-])O	mol8955	CC(=O)OP(=O)(O)O
4.9	IUPAC digitized pKa	-1	-2	CC(=O)OP(=O)([O-])O	CC(=O)OP(=O)([O-])[O-]	mol8955	CC(=O)OP(=O)(O)O
1.20000004768372	QSARToolbox	0	-1	CC(=O)OP(=O)(O)O	CC(=O)OP(=O)([O-])O	mol8955	CC(=O)OP(=O)(O)O
4.80000019073486	QSARToolbox	-1	-2	CC(=O)OP(=O)([O-])O	CC(=O)OP(=O)([O-])[O-]	mol8955	CC(=O)OP(=O)(O)O
4.90000009536743	QSARToolbox	-1	-2	CC(=O)OP(=O)([O-])O	CC(=O)OP(=O)([O-])[O-]	mol8955	CC(=O)OP(=O)(O)O
2.89	IUPAC digitized pKa	0	-1	CNC(=S)S	CNC(=S)[S-]	mol8956	CNC(=S)S
2.89000010490417	QSARToolbox	0	-1	CNC(=S)S	CNC(=S)[S-]	mol8956	CNC(=S)S
9.09	IUPAC digitized pKa	0	-1	NC(=S)NC(N)=S	NC(=S)[N-]C(N)=S,[NH-]C(=S)NC(N)=S	mol8957	NC(=S)NC(N)=S
10.43	IUPAC digitized pKa	-1	-2	NC(=S)[N-]C(N)=S,[NH-]C(=S)NC(N)=S	[NH-]C(=S)[N-]C(N)=S,[NH-]C(=S)NC([NH-])=S	mol8957	NC(=S)NC(N)=S
9.72	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.44	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.48	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.32	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.17	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.43	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.47	Datawarrior	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.88	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.4700003	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.4	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.6	Baltruschat ChEMBL	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.72000026702881	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.5	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
10.5600004196167	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.39999961853027	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.60000038146973	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.63000011444092	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.55000019073486	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.47999954223633	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.31999969482422	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.61	AttenGpKa training set	0	-1	OCCS	OCC[S-]	mol1998	OCCS
7.35	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.7	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.4	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.34999990463257	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.40000009536743	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.80000019073486	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
9.39999961853027	QSARToolbox	0	-1	NCC(=O)NO,[NH3+]CC(=O)N[O-]	NCC(=O)N[O-]	mol8958	NCC(=O)NO
7.80999994277954	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
7.71000003814697	QSARToolbox	1	0	[NH3+]CC(=O)NO	NCC(=O)NO,[NH3+]CC(=O)N[O-]	mol8958	NCC(=O)NO
9.32	AttenGpKa training set	0	-1	NCC(=O)NO,[NH3+]CC(=O)N[O-]	NCC(=O)N[O-]	mol8958	NCC(=O)NO
9.53	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.08	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.2	OCHEM	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.07999992370606	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.80000019073486	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
9.52999973297119	QSARToolbox	-1	-2	O=S(=O)([O-])CCS,O=S(=O)(O)CC[S-]	O=S(=O)([O-])CC[S-]	mol452	O=S(=O)(O)CCS
7.6	IUPAC digitized pKa	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.45	IUPAC digitized pKa	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
7.85	IUPAC digitized pKa	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
7.9	OCHEM	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.4300000667572	QSARToolbox	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
8.05000019073486	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
2.45000004768372	QSARToolbox	0	-1	CCP(=O)(O)O	CCP(=O)([O-])O	mol8959	CCP(=O)(O)O
8.5	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
7.59999990463257	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
7.76999998092651	QSARToolbox	-1	-2	CCP(=O)([O-])O	CCP(=O)([O-])[O-]	mol8959	CCP(=O)(O)O
4.72	IUPAC digitized pKa	0	-1	CC[As](=O)(O)O	CC[As](=O)([O-])O	mol8960	CC[As](=O)(O)O
8.0	IUPAC digitized pKa	-1	-2	CC[As](=O)([O-])O	CC[As](=O)([O-])[O-]	mol8960	CC[As](=O)(O)O
4.19	OCHEM	0	-1	CC[As](=O)(O)O	CC[As](=O)([O-])O	mol8960	CC[As](=O)(O)O
8.05	OCHEM	-1	-2	CC[As](=O)([O-])O	CC[As](=O)([O-])[O-]	mol8960	CC[As](=O)(O)O
3.89000010490417	QSARToolbox	0	-1	CC[As](=O)(O)O	CC[As](=O)([O-])O	mol8960	CC[As](=O)(O)O
8.35000038146973	QSARToolbox	-1	-2	CC[As](=O)([O-])O	CC[As](=O)([O-])[O-]	mol8960	CC[As](=O)(O)O
1.22	IUPAC digitized pKa	0	-1	COP(=O)(O)OC	COP(=O)([O-])OC	mol8961	COP(=O)(O)OC
1.29	IUPAC digitized pKa	0	-1	COP(=O)(O)OC	COP(=O)([O-])OC	mol8961	COP(=O)(O)OC
0.469999998807907	QSARToolbox	0	-1	COP(=O)(O)OC	COP(=O)([O-])OC	mol8961	COP(=O)(O)OC
1.6	IUPAC digitized pKa	0	-1	CCOP(=O)(O)O	CCOP(=O)([O-])O	mol8962	CCOP(=O)(O)O
6.62	IUPAC digitized pKa	-1	-2	CCOP(=O)([O-])O	CCOP(=O)([O-])[O-]	mol8962	CCOP(=O)(O)O
3.14	IUPAC digitized pKa	-1	-2	CC(P(=O)([O-])O)P(=O)(O)O	CC(P(=O)([O-])[O-])P(=O)(O)O,CC(P(=O)([O-])O)P(=O)([O-])O	mol8963	CC(P(=O)(O)O)P(=O)(O)O
7.49	IUPAC digitized pKa	-2	-3	CC(P(=O)([O-])[O-])P(=O)(O)O,CC(P(=O)([O-])O)P(=O)([O-])O	CC(P(=O)([O-])[O-])P(=O)([O-])O	mol8963	CC(P(=O)(O)O)P(=O)(O)O
11.97	IUPAC digitized pKa	-3	-4	CC(P(=O)([O-])[O-])P(=O)([O-])O	CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol8963	CC(P(=O)(O)O)P(=O)(O)O
2.66	IUPAC digitized pKa	-1	-2	CC(P(=O)([O-])O)P(=O)(O)O	CC(P(=O)([O-])[O-])P(=O)(O)O,CC(P(=O)([O-])O)P(=O)([O-])O	mol8963	CC(P(=O)(O)O)P(=O)(O)O
7.18	IUPAC digitized pKa	-2	-3	CC(P(=O)([O-])[O-])P(=O)(O)O,CC(P(=O)([O-])O)P(=O)([O-])O	CC(P(=O)([O-])[O-])P(=O)([O-])O	mol8963	CC(P(=O)(O)O)P(=O)(O)O
11.54	IUPAC digitized pKa	-3	-4	CC(P(=O)([O-])[O-])P(=O)([O-])O	CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol8963	CC(P(=O)(O)O)P(=O)(O)O
1.5	IUPAC digitized pKa	0	-1	O=P(O)(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
3.18	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
7.62	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	O=P([O-])([O-])CCP(=O)([O-])O	mol8964	O=P(O)(O)CCP(=O)(O)O
9.28	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCP(=O)([O-])O	O=P([O-])([O-])CCP(=O)([O-])[O-]	mol8964	O=P(O)(O)CCP(=O)(O)O
2.75	QSARToolbox	-1	-2	O=P([O-])(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
7.53999996185303	QSARToolbox	-2	-3	O=P([O-])(O)CCP(=O)([O-])O,O=P([O-])([O-])CCP(=O)(O)O	O=P([O-])([O-])CCP(=O)([O-])O	mol8964	O=P(O)(O)CCP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)CCP(=O)(O)O	O=P([O-])(O)CCP(=O)(O)O	mol8964	O=P(O)(O)CCP(=O)(O)O
9.1	IUPAC digitized pKa	0	-1	O=[N+]([O-])[C@H](F)C(F)(F)F	O=[N+]([O-])[C-](F)C(F)(F)F	mol8967	O=[N+]([O-])C(F)C(F)(F)F
0.46	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.42	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.48	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.49	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.51	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.54	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
0.56	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)Cl	O=C([O-])C(F)(F)Cl	mol2547	O=C(O)C(F)(F)Cl
1.42	IUPAC digitized pKa	0	-1	O=[As](O)(C(F)(F)F)C(F)(F)F	O=[As]([O-])(C(F)(F)F)C(F)(F)F	mol8968	O=[As](O)(C(F)(F)F)C(F)(F)F
8.9	IUPAC digitized pKa	0	-1	ON=CC(F)(F)F	[O-]N=CC(F)(F)F	mol8969	ON=CC(F)(F)F
3.5	IUPAC digitized pKa	0	-1	NC(=O)[C@H](Cl)[N+](=O)[O-]	NC(=O)[C-](Cl)[N+](=O)[O-],[NH-]C(=O)[C@H](Cl)[N+](=O)[O-]	mol8973	NC(=O)C(Cl)[N+](=O)[O-]
3.56	IUPAC digitized pKa	0	-1	NC(=O)[C@H](Cl)[N+](=O)[O-]	NC(=O)[C-](Cl)[N+](=O)[O-],[NH-]C(=O)[C@H](Cl)[N+](=O)[O-]	mol8973	NC(=O)C(Cl)[N+](=O)[O-]
5.89	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](F)[N+](=O)[O-]	NC(=O)[C-](F)[N+](=O)[O-],[NH-]C(=O)[C@@H](F)[N+](=O)[O-]	mol8974	NC(=O)C(F)[N+](=O)[O-]
5.82	IUPAC digitized pKa	0	-1	NC(=O)[C@@H](F)[N+](=O)[O-]	NC(=O)[C-](F)[N+](=O)[O-],[NH-]C(=O)[C@@H](F)[N+](=O)[O-]	mol8974	NC(=O)C(F)[N+](=O)[O-]
11.8	IUPAC digitized pKa	0	-1	ONCC(F)(F)F	[O-]NCC(F)(F)F	mol8975	ONCC(F)(F)F
11.3	IUPAC digitized pKa	0	-1	ONCC(F)(F)F	[O-]NCC(F)(F)F	mol8975	ONCC(F)(F)F
11.42	IUPAC digitized pKa	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
11.53	IUPAC digitized pKa	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
11.47	Datawarrior	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
11.5	OCHEM	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
11.4700002670288	QSARToolbox	0	-1	NC(=O)C(N)=S	[NH-]C(=S)C(N)=O,[NH-]C(=O)C(N)=S	mol8976	NC(=O)C(N)=S
2.16	IUPAC digitized pKa	1	0	[NH3+]CC[S@](=O)O	[NH3+]CC[S@](=O)[O-],NCC[S@](=O)O	mol8977	NCCS(=O)O
9.56	IUPAC digitized pKa	0	-1	[NH3+]CC[S@](=O)[O-],NCC[S@](=O)O	NCC[S@](=O)[O-]	mol8977	NCCS(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+]CC[S@](=O)O	[NH3+]CC[S@](=O)[O-],NCC[S@](=O)O	mol8977	NCCS(=O)O
2.45	IUPAC digitized pKa	1	0	[NH3+]CCP(=O)(O)O	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	mol8980	NCCP(=O)(O)O
7.0	IUPAC digitized pKa	0	-1	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	NCCP(=O)([O-])O,[NH3+]CCP(=O)([O-])[O-]	mol8980	NCCP(=O)(O)O
10.8	IUPAC digitized pKa	-1	-2	NCCP(=O)([O-])O,[NH3+]CCP(=O)([O-])[O-]	NCCP(=O)([O-])[O-]	mol8980	NCCP(=O)(O)O
2.45000004768372	QSARToolbox	1	0	[NH3+]CCP(=O)(O)O	NCCP(=O)(O)O,[NH3+]CCP(=O)([O-])O	mol8980	NCCP(=O)(O)O
10.72	AttenGpKa training set	-1	-2	NCCP(=O)([O-])O,[NH3+]CCP(=O)([O-])[O-]	NCCP(=O)([O-])[O-]	mol8980	NCCP(=O)(O)O
1.84	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.887	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.791	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.867	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.936	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.952	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.963	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.978	IUPAC digitized pKa	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.89	Datawarrior	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.94000005722046	QSARToolbox	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
1.8400000333786	QSARToolbox	0	-1	C#CC(=O)O	C#CC(=O)[O-]	mol8981	C#CC(=O)O
11.19	IUPAC digitized pKa	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
11.2	IUPAC digitized pKa	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
11.1999998092651	QSARToolbox	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
11.1899995803833	QSARToolbox	0	-1	N#CCC#N	N#C[CH-]C#N	mol8982	N#CCC#N
6.15	IUPAC digitized pKa	0	-1	N#Cc1[nH]nnc1N	N#Cc1[n-]nnc1N	mol8983	N#Cc1[nH]nnc1N
6.08	AttenGpKa training set	0	-1	N#Cc1[nH]nnc1N	N#Cc1[n-]nnc1N	mol8983	N#Cc1[nH]nnc1N
13.55	IUPAC digitized pKa	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.28	Datawarrior	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.3000001907349	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.6000003814697	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.2799997329712	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.25	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
13.5500001907349	QSARToolbox	0	-1	C#CCO	C#CC[O-]	mol8984	C#CCO
4.25	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.247	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.267	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.246	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.301	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.311	IUPAC digitized pKa	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.26	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
4.26000022888184	QSARToolbox	0	-1	C=CC(=O)O	C=CC(=O)[O-]	mol2570	C=CC(=O)O
2.39	IUPAC digitized pKa	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.22	IUPAC digitized pKa	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.6	IUPAC digitized pKa	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.105	IUPAC digitized pKa	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.49	OCHEM	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.3900001	OCHEM	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.45000004768372	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.5	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.39000010490417	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
3.79999995231628	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.75	QSARToolbox	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.446666667	AttenGpKa training set	0	-1	CC(=O)C(=O)O	CC(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
17.0	AttenGpKa training set	-1	-2	CC(=O)C(=O)[O-]	[CH2-]C(=O)C(=O)[O-]	mol1866	CC(=O)C(=O)O
2.847	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.696	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.8	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.6	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.61	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.27	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.87	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.7	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.3	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.69	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.37	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
6.12	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.3	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.882	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.869	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.857	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.851	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.849	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.855	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.863	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.876	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.663	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.666	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.673	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.683	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.729	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.751	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.774	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.881	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.867	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.856	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.862	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.875	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.664	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.711	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.73	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.752	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.775	IUPAC digitized pKa	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.83	OCHEM	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.66	OCHEM	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.14	OCHEM	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.4	OCHEM	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.84999990463257	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.85999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.08999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.67000007629395	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.50999999046326	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.71999979019165	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.48000001907349	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.69000005722046	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.67999982833862	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
3.35999989509583	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.83999991416931	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
5.71000003814697	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.19999980926514	QSARToolbox	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
5.5275	AttenGpKa training set	-1	-2	O=C([O-])CC(=O)O	O=C([O-])CC(=O)[O-]	mol1887	O=C(O)CC(=O)O
2.8975	AttenGpKa training set	0	-1	O=C(O)CC(=O)O	O=C([O-])CC(=O)O	mol1887	O=C(O)CC(=O)O
1.89	IUPAC digitized pKa	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.28	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.37	IUPAC digitized pKa	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.74	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.38	IUPAC digitized pKa	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.76	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.42000007629395	QSARToolbox	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.53999996185303	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
4.73999977111816	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
2.38000011444092	QSARToolbox	0	-1	O=C(O)C(O)C(=O)O	O=C([O-])C(O)C(=O)O	mol8986	O=C(O)C(O)C(=O)O
4.76000022888184	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])C(O)C(=O)O	O=C([O-])C(O)C(=O)[O-]	mol8986	O=C(O)C(O)C(=O)O
15.5	IUPAC digitized pKa	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
15.52	OCHEM	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
15.5200004577637	QSARToolbox	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
15.1199998855591	QSARToolbox	0	-1	C=CCO	C=CC[O-]	mol1950	C=CCO
4.875	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.88	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.9	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.66	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.86	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.69	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.89	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.7	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.873	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.87	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.891	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.901	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.912	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
5.07	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
5.3	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
5.64	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
5.92	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.5	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.35	IUPAC digitized pKa	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.83	Datawarrior	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.874	OCHEM	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.8299999	OCHEM	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
5.48999977111816	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
4.86999988555908	QSARToolbox	0	-1	CCC(=O)O	CCC(=O)[O-]	mol2259	CCC(=O)O
3.57	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.31	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.36	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.4	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.538	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.544	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.551	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.559	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.583	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.597	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.613	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.631	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.651	IUPAC digitized pKa	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.53	Datawarrior	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.40000009536743	QSARToolbox	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.5	QSARToolbox	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
3.55	AttenGpKa training set	0	-1	COCC(=O)O	COCC(=O)[O-]	mol1796	COCC(=O)O
8.1	IUPAC digitized pKa	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
8.1000004	OCHEM	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
8.2	OCHEM	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
8.10000038146973	QSARToolbox	0	-1	CCC(=O)OO	CCC(=O)O[O-]	mol714	CCC(=O)OO
3.83	IUPAC digitized pKa	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.76	Datawarrior	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.86	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.85999989509583	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.83999991416931	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.78999996185303	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.52999997138977	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
10.8999996185303	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.5699999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.71000003814697	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.51999998092651	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.8199999332428	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
14.3900003433228	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.88000011444092	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
11.1199998855591	QSARToolbox	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
3.97000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.72000002861023	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
4.3600001335144	QSARToolbox	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol8987	CC(O)C(=O)O
14.39	AttenGpKa training set	-1	-2	C[C@@H](O)C(=O)[O-]	C[C-]([O-])C(=O)O,C[C-](O)C(=O)[O-],C[C@@H]([O-])C(=O)[O-]	mol8987	CC(O)C(=O)O
4.52	IUPAC digitized pKa	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.49	IUPAC digitized pKa	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.505	OCHEM	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.48999977111816	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCO	O=C([O-])CCO	mol8988	O=C(O)CCO
10.0	IUPAC digitized pKa	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
9.96	OCHEM	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
9.96000003814697	QSARToolbox	0	-1	C=CCS	C=CC[S-]	mol472	C=CCS
16.1	IUPAC digitized pKa	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.97	Datawarrior	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.3999996185303	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.3500003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.1000003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
15.75	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
16.1000003814697	QSARToolbox	0	-1	CCCO	CCC[O-]	mol8989	CCCO
17.1	IUPAC digitized pKa	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.14	Datawarrior	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.139999	OCHEM	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
18.0	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.5	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
17.1000003814697	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
17.9699993133545	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
15.539999961853	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.0699996948242	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
16.8099994659424	QSARToolbox	0	-1	CC(C)O	CC(C)[O-]	mol5684	CC(C)O
14.8	IUPAC digitized pKa	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.88	Datawarrior	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.82	OCHEM	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.8000001907349	QSARToolbox	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.8800001144409	QSARToolbox	0	-1	COCCO	COCC[O-]	mol1999	COCCO
14.9	IUPAC digitized pKa	0	-1	C[C@H](O)CO	C[C@H]([O-])CO,C[C@H](O)C[O-]	mol8990	CC(O)CO
15.1	OCHEM	0	-1	C[C@H](O)CO	C[C@H]([O-])CO,C[C@H](O)C[O-]	mol8990	CC(O)CO
15.1	IUPAC digitized pKa	0	-1	OCCCO	[O-]CCCO	mol8991	OCCCO
15.4	OCHEM	0	-1	OCCCO	[O-]CCCO	mol8991	OCCCO
15.1000003814697	QSARToolbox	0	-1	OCCCO	[O-]CCCO	mol8991	OCCCO
12.1	IUPAC digitized pKa	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
12.1000003814697	QSARToolbox	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
11.91333333	AttenGpKa training set	0	-1	CC(C)OO	CC(C)O[O-]	mol8992	CC(C)OO
14.4	IUPAC digitized pKa	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
14.15	OCHEM	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
14.7	OCHEM	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
14.1000003814697	QSARToolbox	0	-1	OCC(O)CO	[O-]CC(O)CO,[O-]C(CO)CO	mol8993	OCC(O)CO
10.86	IUPAC digitized pKa	0	-1	CC(C)S	CC(C)[S-]	mol456	CC(C)S
1.845	IUPAC digitized pKa	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.767	IUPAC digitized pKa	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.796	IUPAC digitized pKa	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.82	IUPAC digitized pKa	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.864	IUPAC digitized pKa	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.89	Datawarrior	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.85	OCHEM	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.87	OCHEM	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.88999998569489	QSARToolbox	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.889	AttenGpKa training set	0	-1	O=C(O)C#CCl	O=C([O-])C#CCl	mol8995	O=C(O)C#CCl
1.855	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.786	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.814	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.839	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.875	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.9	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.915	IUPAC digitized pKa	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.86	OCHEM	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.89999997615814	QSARToolbox	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
1.903	AttenGpKa training set	0	-1	O=C(O)C#CBr	O=C([O-])C#CBr	mol8996	O=C(O)C#CBr
-0.41	IUPAC digitized pKa	0	-1	O=C(O)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)F	mol8997	O=C(O)C(F)(F)C(F)(F)F
0.475	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)F	mol8997	O=C(O)C(F)(F)C(F)(F)F
0.4	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)F	mol8997	O=C(O)C(F)(F)C(F)(F)F
9.3	IUPAC digitized pKa	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.42	OCHEM	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.19999980926514	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.30000019073486	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
9.27000045776367	QSARToolbox	0	-1	OC(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)C(F)(F)F	mol677	OC(C(F)(F)F)C(F)(F)F
7.15	IUPAC digitized pKa	0	-1	O=c1cnnc[nH]1	O=c1cnnc[n-]1	mol8999	O=c1cnnc[nH]1
2.471	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.33	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.5	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.445	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.447	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.452	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.46	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.482	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.496	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.511	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.528	IUPAC digitized pKa	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.45000004768372	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.47000002861023	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
3.79999995231628	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.49000000953674	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.52999997138977	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.32999992370605	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.29999995231628	QSARToolbox	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
2.47	AttenGpKa training set	0	-1	N#CCC(=O)O	N#CCC(=O)[O-]	mol1876	N#CCC(=O)O
7.0	IUPAC digitized pKa	0	-1	O=c1cn[nH]c(=O)[nH]1	O=c1cn[n-]c(=O)[nH]1,O=c1cn[nH]c(=O)[n-]1	mol9000	O=c1cn[nH]c(=O)[nH]1
12.9	IUPAC digitized pKa	-1	-2	O=c1cn[n-]c(=O)[nH]1,O=c1cn[nH]c(=O)[n-]1	O=c1cn[n-]c(=O)[n-]1	mol9000	O=c1cn[nH]c(=O)[nH]1
6.9	IUPAC digitized pKa	0	-1	O=c1cn[nH]c(=O)[nH]1	O=c1cn[n-]c(=O)[nH]1,O=c1cn[nH]c(=O)[n-]1	mol9000	O=c1cn[nH]c(=O)[nH]1
7.21	IUPAC digitized pKa	0	-1	O=c1nc[nH][nH]c1=O	O=c1nc[n-][nH]c1=O,O=c1nc[nH][n-]c1=O	mol9001	O=c1nc[nH][nH]c1=O
12.07	IUPAC digitized pKa	-1	-2	O=c1nc[n-][nH]c1=O,O=c1nc[nH][n-]c1=O	O=c1nc[n-][n-]c1=O	mol9001	O=c1nc[nH][nH]c1=O
6.5	IUPAC digitized pKa	0	-1	O=c1nc[nH]c(=O)[nH]1	O=c1nc[n-]c(=O)[nH]1,O=c1nc[nH]c(=O)[n-]1	mol9002	O=c1nc[nH]c(=O)[nH]1
6.73	IUPAC digitized pKa	0	-1	O=c1nc[nH]c(=O)[nH]1	O=c1nc[n-]c(=O)[nH]1,O=c1nc[nH]c(=O)[n-]1	mol9002	O=c1nc[nH]c(=O)[nH]1
3.22	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH][nH+]n1,O=C(O)c1c[nH]nn1,O=C([O-])c1c[nH]n[nH+]1	O=C([O-])c1c[nH]nn1,O=C(O)c1c[n-]nn1	mol9003	O=C(O)c1c[nH]nn1
8.73	IUPAC digitized pKa	-1	-2	O=C([O-])c1c[nH]nn1,O=C(O)c1c[n-]nn1	O=C([O-])c1c[n-]nn1	mol9003	O=C(O)c1c[nH]nn1
3.79	IUPAC digitized pKa	0	-1	O=C(O)/C=C/Cl	O=C([O-])/C=C/Cl	mol1874	O=C(O)/C=C/Cl
3.72	AttenGpKa training set	0	-1	O=C(O)/C=C/Cl	O=C([O-])/C=C/Cl	mol1874	O=C(O)/C=C/Cl
3.45	IUPAC digitized pKa	0	-1	O=C(O)/C=C\Cl	O=C([O-])/C=C\Cl	mol9004	O=C(O)/C=C\Cl
3.385	AttenGpKa training set	0	-1	O=C(O)/C=C\Cl	O=C([O-])/C=C\Cl	mol9004	O=C(O)/C=C\Cl
3.71	IUPAC digitized pKa	0	-1	O=C(O)/C=C/Br	O=C([O-])/C=C/Br	mol9005	O=C(O)/C=C/Br
3.45	AttenGpKa training set	0	-1	O=C(O)/C=C/Br	O=C([O-])/C=C/Br	mol9005	O=C(O)/C=C/Br
3.32	IUPAC digitized pKa	0	-1	O=C(O)/C=C\Br	O=C([O-])/C=C\Br	mol9006	O=C(O)/C=C\Br
3.74	IUPAC digitized pKa	0	-1	O=C(O)/C=C/I	O=C([O-])/C=C/I	mol9007	O=C(O)/C=C/I
3.526666667	AttenGpKa training set	0	-1	O=C(O)/C=C/I	O=C([O-])/C=C/I	mol9007	O=C(O)/C=C/I
3.42	IUPAC digitized pKa	0	-1	O=C(O)/C=C\I	O=C([O-])/C=C\I	mol9008	O=C(O)/C=C\I
2.95	IUPAC digitized pKa	0	-1	O=c1[nH][nH]c(=O)c(=O)[nH]1	O=c1[n-]c(=O)c(=O)[nH][nH]1,O=c1[nH][n-]c(=O)c(=O)[nH]1,O=c1[n-][nH]c(=O)c(=O)[nH]1	mol9009	O=c1[nH][nH]c(=O)c(=O)[nH]1
2.58	IUPAC digitized pKa	0	-1	O=C(O)/C=C/[N+](=O)[O-]	O=C([O-])/C=C/[N+](=O)[O-]	mol9010	O=C(O)/C=C/[N+](=O)[O-]
2.27	IUPAC digitized pKa	0	-1	N#CCC([N+](=O)[O-])[N+](=O)[O-]	N#CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9011	N#CCC([N+](=O)[O-])[N+](=O)[O-]
2.34	IUPAC digitized pKa	0	-1	N#CCC([N+](=O)[O-])[N+](=O)[O-]	N#CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9011	N#CCC([N+](=O)[O-])[N+](=O)[O-]
4.41	IUPAC digitized pKa	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
9.66	IUPAC digitized pKa	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.58	Datawarrior	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.06	Datawarrior	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.5799999	OCHEM	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.57999992370606	QSARToolbox	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.0600004196167	QSARToolbox	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.25	IUPAC digitized pKa	-1	-2	O=c1[nH]c([O-])c([N+](=O)[O-])c(=O)[nH]1,O=c1[n-]c(=O)c([N+](=O)[O-])c(O)[nH]1,O=c1[n-]c(O)c([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c([O-])c([N+](=O)[O-])c(=O)[nH]1,O=c1[n-]c(=O)c([N+](=O)[O-])c([O-])[nH]1,O=c1[n-]c(O)c([N+](=O)[O-])c(=O)[n-]1	mol9013	O=c1[nH]c(O)c([N+](=O)[O-])c(=O)[nH]1
5.66	IUPAC digitized pKa	0	-1	S=c1cn[nH]c(=S)[nH]1	S=c1cn[n-]c(=S)[nH]1,S=c1cn[nH]c(=S)[n-]1	mol9014	S=c1cn[nH]c(=S)[nH]1
1.55	IUPAC digitized pKa	1	0	Nc1[nH]ncc(=O)[nH+]1,Nc1nc(=O)c[nH+][nH]1,[NH3+]c1nc(=O)cn[nH]1	Nc1nc(=O)cn[nH]1	mol9015	Nc1nc(=O)cn[nH]1
14.9	IUPAC digitized pKa	0	-1	CC(=O)C(Cl)Cl	[CH2-]C(=O)C(Cl)Cl,CC(=O)[C-](Cl)Cl	mol9016	CC(=O)C(Cl)Cl
12.74	IUPAC digitized pKa	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.15	OCHEM	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.6999998092651	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.7399997711182	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
12.1499996185303	QSARToolbox	0	-1	OCC(F)(F)C(F)F	[O-]CC(F)(F)C(F)F	mol9017	OCC(F)(F)C(F)F
8.93	IUPAC digitized pKa	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.15	IUPAC digitized pKa	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.16	IUPAC digitized pKa	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.12	Datawarrior	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.1199999	OCHEM	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.11999988555908	QSARToolbox	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.15999984741211	QSARToolbox	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
9.06	AttenGpKa training set	0	-1	O=C1CNC(=O)N1	O=C1C[N-]C(=O)N1,O=C1CNC(=O)[N-]1	mol9018	O=C1CNC(=O)N1
7.35	IUPAC digitized pKa	0	-1	Nc1n[nH]c(=O)[nH]c1=O	Nc1n[nH]c(=O)[n-]c1=O,Nc1n[n-]c(=O)[nH]c1=O	mol9019	Nc1n[nH]c(=O)[nH]c1=O
7.65	IUPAC digitized pKa	-1	-2	O=C(C=N[O-])C=NO	O=C(C=N[O-])C=N[O-]	mol9020	O=C(C=NO)C=NO
7.58	IUPAC digitized pKa	-1	-2	O=C(C=N[O-])C=NO	O=C(C=N[O-])C=N[O-]	mol9020	O=C(C=NO)C=NO
8.85	IUPAC digitized pKa	0	-1	O=C(C=NO)C=NO,O=C(C=N[O-])C=[NH+]O	O=C(C=N[O-])C=NO	mol9020	O=C(C=NO)C=NO
7.6500001	OCHEM	0	-1	O=C(C=NO)C=NO,O=C(C=N[O-])C=[NH+]O	O=C(C=N[O-])C=NO	mol9020	O=C(C=NO)C=NO
7.65000009536743	QSARToolbox	0	-1	O=C(C=NO)C=NO,O=C(C=N[O-])C=[NH+]O	O=C(C=N[O-])C=NO	mol9020	O=C(C=NO)C=NO
0.54	IUPAC digitized pKa	0	-1	CSC(=O)C(=O)O	CSC(=O)C(=O)[O-]	mol9021	CSC(=O)C(=O)O
0.540000021457672	QSARToolbox	0	-1	CSC(=O)C(=O)O	CSC(=O)C(=O)[O-]	mol9021	CSC(=O)C(=O)O
0.98	IUPAC digitized pKa	0	-1	COC(=O)C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9022	COC(=O)C([N+](=O)[O-])[N+](=O)[O-]
5.18	IUPAC digitized pKa	0	-1	Cc1nc(=S)s[nH]1	Cc1nc(=S)s[n-]1	mol9024	Cc1nc(=S)s[nH]1
5.1799998	OCHEM	0	-1	Cc1nc(=S)s[nH]1	Cc1nc(=S)s[n-]1	mol9024	Cc1nc(=S)s[nH]1
5.17999982833862	QSARToolbox	0	-1	Cc1nc(=S)s[nH]1	Cc1nc(=S)s[n-]1	mol9024	Cc1nc(=S)s[nH]1
4.9	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)s1	Cc1n[n-]c(=S)s1	mol9025	Cc1n[nH]c(=S)s1
16.5	IUPAC digitized pKa	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
13.57	Datawarrior	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
13.5699996948242	QSARToolbox	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
14.71666667	AttenGpKa training set	0	-1	CC(=O)CCl	[CH2-]C(=O)CCl,CC(=O)[CH-]Cl	mol9026	CC(=O)CCl
16.1	IUPAC digitized pKa	0	-1	CC(=O)CBr	CC(=O)[CH-]Br,[CH2-]C(=O)CBr	mol9027	CC(=O)CBr
14.91	AttenGpKa training set	0	-1	CC(=O)CBr	CC(=O)[CH-]Br,[CH2-]C(=O)CBr	mol9027	CC(=O)CBr
8.35	IUPAC digitized pKa	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.3	IUPAC digitized pKa	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.3649998	OCHEM	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.69999980926514	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.30000019073486	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
8.35000038146973	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
10.2700004577637	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
9.36999988555908	QSARToolbox	0	-1	CC(=O)C=NO	CC(=O)C=N[O-]	mol9028	CC(=O)C=NO
10.3	IUPAC digitized pKa	0	-1	O=C1CNNC(=O)N1	O=C1CN[N-]C(=O)N1,O=C1CNNC(=O)[N-]1	mol9029	O=C1CNNC(=O)N1
10.7	IUPAC digitized pKa	0	-1	O=C1NCNC(=O)N1	O=C1[N-]C(=O)NCN1,O=C1[N-]CNC(=O)N1	mol9030	O=C1NCNC(=O)N1
2.89	IUPAC digitized pKa	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.88	Datawarrior	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.8800001	OCHEM	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.79999995231628	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.82999992370605	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.88000011444092	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.89000010490417	QSARToolbox	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
2.8775	AttenGpKa training set	0	-1	C[C@H](Cl)C(=O)O	C[C@H](Cl)C(=O)[O-]	mol9031	CC(Cl)C(=O)O
4.08	IUPAC digitized pKa	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.93	IUPAC digitized pKa	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.04	Datawarrior	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.045	OCHEM	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.98000001907349	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.09999990463257	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.99000000953674	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.80000019073486	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.9300000667572	QSARToolbox	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
4.1	AttenGpKa training set	0	-1	O=C(O)CCCl	O=C([O-])CCCl	mol1929	O=C(O)CCCl
3.01	IUPAC digitized pKa	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
2.97	Datawarrior	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
3.09999990463257	QSARToolbox	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
2.97000002861023	QSARToolbox	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
2.99	AttenGpKa training set	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol9032	CC(Br)C(=O)O
4.01	IUPAC digitized pKa	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.07	IUPAC digitized pKa	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.86	Datawarrior	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.8599999	OCHEM	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.92	OCHEM	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.09999990463257	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.0	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.85999989509583	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.69999980926514	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
3.92000007629395	QSARToolbox	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
4.03	AttenGpKa training set	0	-1	O=C(O)CCBr	O=C([O-])CCBr	mol9033	O=C(O)CCBr
5.1	IUPAC digitized pKa	0	-1	CC(=O)C[N+](=O)[O-]	[CH2-]C(=O)C[N+](=O)[O-],CC(=O)[CH-][N+](=O)[O-]	mol9034	CC(=O)C[N+](=O)[O-]
5.0999999	OCHEM	0	-1	CC(=O)C[N+](=O)[O-]	[CH2-]C(=O)C[N+](=O)[O-],CC(=O)[CH-][N+](=O)[O-]	mol9034	CC(=O)C[N+](=O)[O-]
5.09999990463257	QSARToolbox	0	-1	CC(=O)C[N+](=O)[O-]	[CH2-]C(=O)C[N+](=O)[O-],CC(=O)[CH-][N+](=O)[O-]	mol9034	CC(=O)C[N+](=O)[O-]
3.32	IUPAC digitized pKa	0	-1	NC(C(=O)O)C(=O)O,[NH3+]C(C(=O)[O-])C(=O)O	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	mol9035	NC(C(=O)O)C(=O)O
9.83	IUPAC digitized pKa	-1	-2	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	NC(C(=O)[O-])C(=O)[O-]	mol9035	NC(C(=O)O)C(=O)O
3.3199999332428	QSARToolbox	0	-1	NC(C(=O)O)C(=O)O,[NH3+]C(C(=O)[O-])C(=O)O	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	mol9035	NC(C(=O)O)C(=O)O
9.82999992370606	QSARToolbox	-1	-2	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	NC(C(=O)[O-])C(=O)[O-]	mol9035	NC(C(=O)O)C(=O)O
3.23	AttenGpKa training set	0	-1	NC(C(=O)O)C(=O)O,[NH3+]C(C(=O)[O-])C(=O)O	[NH3+]C(C(=O)[O-])C(=O)[O-],NC(C(=O)[O-])C(=O)O	mol9035	NC(C(=O)O)C(=O)O
10.4	IUPAC digitized pKa	-1	-2	O=[N+]([O-])C(C=N[O-])C=NO	O=[N+]([O-])C(C=N[O-])C=N[O-]	mol9036	O=[N+]([O-])C(C=NO)C=NO
11.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(C=NO)C=NO,O=[N+]([O-])C(C=N[O-])C=[NH+]O	O=[N+]([O-])C(C=N[O-])C=NO	mol9036	O=[N+]([O-])C(C=NO)C=NO
2.39	IUPAC digitized pKa	0	-1	C[C@@H](O[N+](=O)[O-])C(=O)O	C[C@@H](O[N+](=O)[O-])C(=O)[O-]	mol9037	CC(O[N+](=O)[O-])C(=O)O
2.39000010490417	QSARToolbox	0	-1	C[C@@H](O[N+](=O)[O-])C(=O)O	C[C@@H](O[N+](=O)[O-])C(=O)[O-]	mol9037	CC(O[N+](=O)[O-])C(=O)O
3.97	IUPAC digitized pKa	0	-1	O=C(O)CCO[N+](=O)[O-]	O=C([O-])CCO[N+](=O)[O-]	mol9038	O=C(O)CCO[N+](=O)[O-]
3.97000002861023	QSARToolbox	0	-1	O=C(O)CCO[N+](=O)[O-]	O=C([O-])CCO[N+](=O)[O-]	mol9038	O=C(O)CCO[N+](=O)[O-]
3.41	IUPAC digitized pKa	0	-1	NC(=O)CC([N+](=O)[O-])[N+](=O)[O-]	[NH-]C(=O)CC([N+](=O)[O-])[N+](=O)[O-],NC(=O)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9039	NC(=O)CC([N+](=O)[O-])[N+](=O)[O-]
3.24	IUPAC digitized pKa	0	-1	O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])CC[C-]([N+](=O)[O-])[N+](=O)[O-],O=[N+]([O-])[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9040	O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]
3.37	IUPAC digitized pKa	0	-1	O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])CC[C-]([N+](=O)[O-])[N+](=O)[O-],O=[N+]([O-])[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9040	O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-]
3.4	IUPAC digitized pKa	-1	-2	C=C(OP(=O)([O-])O)C(=O)O,C=C(OP(=O)(O)O)C(=O)[O-]	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	mol9041	C=C(OP(=O)(O)O)C(=O)O
6.35	IUPAC digitized pKa	-2	-3	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	C=C(OP(=O)([O-])[O-])C(=O)[O-]	mol9041	C=C(OP(=O)(O)O)C(=O)O
3.5	IUPAC digitized pKa	-1	-2	C=C(OP(=O)([O-])O)C(=O)O,C=C(OP(=O)(O)O)C(=O)[O-]	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	mol9041	C=C(OP(=O)(O)O)C(=O)O
6.4	IUPAC digitized pKa	-2	-3	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	C=C(OP(=O)([O-])[O-])C(=O)[O-]	mol9041	C=C(OP(=O)(O)O)C(=O)O
6.34999990463257	QSARToolbox	-2	-3	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	C=C(OP(=O)([O-])[O-])C(=O)[O-]	mol9041	C=C(OP(=O)(O)O)C(=O)O
3.40000009536743	QSARToolbox	-1	-2	C=C(OP(=O)([O-])O)C(=O)O,C=C(OP(=O)(O)O)C(=O)[O-]	C=C(OP(=O)([O-])O)C(=O)[O-],C=C(OP(=O)([O-])[O-])C(=O)O	mol9041	C=C(OP(=O)(O)O)C(=O)O
3.67	IUPAC digitized pKa	0	-1	O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])OCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9042	O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-]
7.86	IUPAC digitized pKa	0	-1	CC(=O)CS	CC(=O)C[S-]	mol685	CC(=O)CS
9.7	IUPAC digitized pKa	-1	-2	CC(C=NO)=N[O-],CC(C=N[O-])=NO	CC(C=N[O-])=N[O-]	mol9043	CC(C=NO)=NO
3.655	IUPAC digitized pKa	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.67	Datawarrior	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.72	OCHEM	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.6700001	OCHEM	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.72000002861023	QSARToolbox	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.66000008583069	QSARToolbox	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
3.69	AttenGpKa training set	0	-1	CSCC(=O)O	CSCC(=O)[O-]	mol9044	CSCC(=O)O
8.03	IUPAC digitized pKa	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.68	IUPAC digitized pKa	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.57	Datawarrior	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.5700002	OCHEM	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
8.08	OCHEM	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.8899998664856	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.80000019073486	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
8.82999992370606	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.73999977111816	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.57000017166138	QSARToolbox	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
7.91	AttenGpKa training set	0	-1	COC(=O)CS	COC(=O)C[S-]	mol691	COC(=O)CS
3.63	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.24	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.66	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.18	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.7	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.11	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.26	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.19	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.35	Datawarrior	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.07	Datawarrior	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.3499999	OCHEM	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
3.6	OCHEM	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.2	OCHEM	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.39000010490417	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
3.24000000953674	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.45	AttenGpKa training set	-1	-2	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
3.57	AttenGpKa training set	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-],C[C@@H]([S-])C(=O)O	mol9045	CC(S)C(=O)O
10.84	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.38	IUPAC digitized pKa	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.38	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.27	IUPAC digitized pKa	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.2	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.03	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
9.85	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.05	IUPAC digitized pKa	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.29	Datawarrior	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.3800001	OCHEM	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.27	OCHEM	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.38000011444092	QSARToolbox	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
10.2700004577637	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.3800001144409	QSARToolbox	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
10.58666667	AttenGpKa training set	-1	-2	O=C([O-])CCS,O=C(O)CC[S-]	O=C([O-])CC[S-]	mol461	O=C(O)CCS
4.325	AttenGpKa training set	0	-1	O=C(O)CCS	O=C([O-])CCS,O=C(O)CC[S-]	mol461	O=C(O)CCS
3.45	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](S)CS	O=C(O)[C@@H](S)C[S-],O=C(O)[C@@H]([S-])CS,O=C([O-])[C@@H](S)CS	mol9046	O=C(O)C(S)CS
9.54	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H](S)C[S-],O=C(O)[C@@H]([S-])CS,O=C([O-])[C@@H](S)CS	O=C([O-])[C@@H]([S-])CS,O=C([O-])[C@@H](S)C[S-],O=C(O)[C@@H]([S-])C[S-]	mol9046	O=C(O)C(S)CS
11.55	IUPAC digitized pKa	-2	-3	O=C([O-])[C@@H]([S-])CS,O=C([O-])[C@@H](S)C[S-],O=C(O)[C@@H]([S-])C[S-]	O=C([O-])[C@@H]([S-])C[S-]	mol9046	O=C(O)C(S)CS
4.7	IUPAC digitized pKa	0	-1	COC(=O)C[SeH]	COC(=O)C[Se-]	mol9047	COC(=O)C[SeH]
5.65	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.61	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.7	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.53	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.36	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.22	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.52	IUPAC digitized pKa	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.67	Datawarrior	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
5.6700001	OCHEM	0	-1	CCC([N+](=O)[O-])[N+](=O)[O-]	CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9050	CCC([N+](=O)[O-])[N+](=O)[O-]
3.48	IUPAC digitized pKa	0	-1	COCC([N+](=O)[O-])[N+](=O)[O-]	COC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9052	COCC([N+](=O)[O-])[N+](=O)[O-]
3.56	IUPAC digitized pKa	0	-1	COCC([N+](=O)[O-])[N+](=O)[O-]	COC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9052	COCC([N+](=O)[O-])[N+](=O)[O-]
4.73	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.68	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.52	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.37	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.24	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])C(CCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCO)[N+](=O)[O-],O=[N+]([O-])C(CC[O-])[N+](=O)[O-]	mol9053	O=[N+]([O-])C(CCO)[N+](=O)[O-]
4.74	IUPAC digitized pKa	-1	-2	O=C([O-])CCS(=O)(=O)O,O=C(O)CCS(=O)(=O)[O-]	O=C([O-])CCS(=O)(=O)[O-]	mol9054	O=C(O)CCS(=O)(=O)O
4.52	IUPAC digitized pKa	-1	-2	O=C([O-])CCS(=O)(=O)O,O=C(O)CCS(=O)(=O)[O-]	O=C([O-])CCS(=O)(=O)[O-]	mol9054	O=C(O)CCS(=O)(=O)O
2.69	IUPAC digitized pKa	0	-1	CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	CN(C[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9055	CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3.71	IUPAC digitized pKa	0	-1	O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[N-]CCC([N+](=O)[O-])[N+](=O)[O-]	mol9056	O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-]
12.42	IUPAC digitized pKa	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
12.3999996185303	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
12.4200000762939	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
11.4200000762939	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
12.6000003814697	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
16.2999992370605	QSARToolbox	0	-1	CC(C)=NO	CC(C)=N[O-]	mol3198	CC(C)=NO
9.5	IUPAC digitized pKa	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.46	Datawarrior	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.39999961853027	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.46000003814697	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
9.35999965667725	QSARToolbox	0	-1	CCC(=O)NO	CCC(=O)N[O-]	mol9059	CCC(=O)NO
2.35	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.59	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.2	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.84	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.31	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.73	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.39	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
3.51	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
10.2	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.55	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
10.17	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.36	Datawarrior	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.42	Datawarrior	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.83	Datawarrior	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.72	Datawarrior	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.3900001	OCHEM	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.7749996	OCHEM	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.3245	OCHEM	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.8	OCHEM	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.32999992370605	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.34999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.32699990272522	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.97000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.38000011444092	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.26000022888184	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.22000002861023	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.86999988555908	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.49000000953674	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
10.0100002288818	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.78999996185303	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
9.85000038146973	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
4.57000017166138	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
4.19999980926514	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.73999977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
12.0	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
3.5	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
11.6000003814697	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
2.59999990463257	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	mol9060	CC(N)C(=O)O
9.61499977111816	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-],C[C@H](N)C(=O)O	C[C@H](N)C(=O)[O-]	mol9060	CC(N)C(=O)O
4.48	IUPAC digitized pKa	0	-1	C=CC[As](=O)(O)O	C=CC[As](=O)([O-])O	mol9062	C=CC[As](=O)(O)O
7.51	IUPAC digitized pKa	-1	-2	C=CC[As](=O)([O-])O	C=CC[As](=O)([O-])[O-]	mol9062	C=CC[As](=O)(O)O
3.75	QSARToolbox	0	-1	C=CC[As](=O)(O)O	C=CC[As](=O)([O-])O	mol9062	C=CC[As](=O)(O)O
2.71	IUPAC digitized pKa	1	0	[NH3+]CCC([N+](=O)[O-])[N+](=O)[O-]	NCCC([N+](=O)[O-])[N+](=O)[O-]	mol9063	NCCC([N+](=O)[O-])[N+](=O)[O-]
3.55	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H](CO)OP(=O)([O-])O,O=C([O-])[C@@H](CO)OP(=O)(O)O	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	mol9064	O=C(O)C(CO)OP(=O)(O)O
7.0	IUPAC digitized pKa	-2	-3	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]	mol9064	O=C(O)C(CO)OP(=O)(O)O
3.6	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H](CO)OP(=O)([O-])O,O=C([O-])[C@@H](CO)OP(=O)(O)O	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	mol9064	O=C(O)C(CO)OP(=O)(O)O
7.1	IUPAC digitized pKa	-2	-3	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]	mol9064	O=C(O)C(CO)OP(=O)(O)O
7.05	AttenGpKa training set	-2	-3	O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](CO)OP(=O)([O-])[O-]	mol9064	O=C(O)C(CO)OP(=O)(O)O
1.42	AttenGpKa training set	0	-1	O=C(O)[C@@H](CO)OP(=O)(O)O	O=C(O)[C@@H](CO)OP(=O)([O-])O,O=C([O-])[C@@H](CO)OP(=O)(O)O	mol9064	O=C(O)C(CO)OP(=O)(O)O
3.36	IUPAC digitized pKa	0	-1	CN(C)C(=S)S	CN(C)C(=S)[S-]	mol9065	CN(C)C(=S)S
3.04	IUPAC digitized pKa	0	-1	CCNC(=S)S	CCNC(=S)[S-]	mol9066	CCNC(=S)S
8.62	IUPAC digitized pKa	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.57	IUPAC digitized pKa	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
8.69	IUPAC digitized pKa	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.72	IUPAC digitized pKa	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.59	Datawarrior	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
8.6199999	OCHEM	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
8.61999988555908	QSARToolbox	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.5900001525879	QSARToolbox	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.535	AttenGpKa training set	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
8.605	AttenGpKa training set	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
2.76	IUPAC digitized pKa	1	0	COCC(=O)N[NH3+]	COCC(=O)NN	mol9068	COCC(=O)NN
12.14	IUPAC digitized pKa	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
12.1000003814697	QSARToolbox	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
12.1400003433228	QSARToolbox	0	-1	COCC(=O)NN	CO[CH-]C(=O)NN,COCC(=O)[N-]N	mol9068	COCC(=O)NN
7.25	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
7.44000005722046	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
9.35000038146973	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
9.18000030517578	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
7.195	AttenGpKa training set	1	0	C[C@H]([NH3+])C(=O)NO	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	mol9069	CC(N)C(=O)NO
9.255	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)N[O-],C[C@H](N)C(=O)NO	C[C@H](N)C(=O)N[O-]	mol9069	CC(N)C(=O)NO
7.9	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	mol9070	NCCC(=O)NO
7.90000009536743	QSARToolbox	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	mol9070	NCCC(=O)NO
8.38	AttenGpKa training set	1	0	[NH3+]CCC(=O)NO	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	mol9070	NCCC(=O)NO
9.59	AttenGpKa training set	0	-1	NCCC(=O)NO,[NH3+]CCC(=O)N[O-]	NCCC(=O)N[O-]	mol9070	NCCC(=O)NO
9.46	IUPAC digitized pKa	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
9.51	IUPAC digitized pKa	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
9.51000022888184	QSARToolbox	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
9.65999984741211	QSARToolbox	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol9071	OCC(O)CS
8.84	IUPAC digitized pKa	-1	-2	O=S(=O)(O)C[C@@H](S)C[S-],O=S(=O)(O)C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)CS	O=S(=O)(O)C[C@@H]([S-])C[S-],O=S(=O)([O-])C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)C[S-]	mol9072	O=S(=O)(O)CC(S)CS
11.2	IUPAC digitized pKa	-2	-3	O=S(=O)(O)C[C@@H]([S-])C[S-],O=S(=O)([O-])C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)C[S-]	O=S(=O)([O-])C[C@@H]([S-])C[S-]	mol9072	O=S(=O)(O)CC(S)CS
8.93	IUPAC digitized pKa	-1	-2	O=S(=O)(O)C[C@@H](S)C[S-],O=S(=O)(O)C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)CS	O=S(=O)(O)C[C@@H]([S-])C[S-],O=S(=O)([O-])C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)C[S-]	mol9072	O=S(=O)(O)CC(S)CS
11.94	IUPAC digitized pKa	-2	-3	O=S(=O)(O)C[C@@H]([S-])C[S-],O=S(=O)([O-])C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)C[S-]	O=S(=O)([O-])C[C@@H]([S-])C[S-]	mol9072	O=S(=O)(O)CC(S)CS
8.9	OCHEM	-1	-2	O=S(=O)(O)C[C@@H](S)C[S-],O=S(=O)(O)C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)CS	O=S(=O)(O)C[C@@H]([S-])C[S-],O=S(=O)([O-])C[C@@H]([S-])CS,O=S(=O)([O-])C[C@@H](S)C[S-]	mol9072	O=S(=O)(O)CC(S)CS
8.74	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])C(CS)CS,O=S(=O)(O)C(C[S-])CS	O=S(=O)([O-])C(C[S-])CS,O=S(=O)(O)C(C[S-])C[S-]	mol9073	O=S(=O)(O)C(CS)CS
11.67	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])C(C[S-])CS,O=S(=O)(O)C(C[S-])C[S-]	O=S(=O)([O-])C(C[S-])C[S-]	mol9073	O=S(=O)(O)C(CS)CS
9.04	OCHEM	-1	-2	O=S(=O)([O-])C(CS)CS,O=S(=O)(O)C(C[S-])CS	O=S(=O)([O-])C(C[S-])CS,O=S(=O)(O)C(C[S-])C[S-]	mol9073	O=S(=O)(O)C(CS)CS
2.25	IUPAC digitized pKa	0	-1	CCO[P@@](C)(=O)O	CCO[P@@](C)(=O)[O-]	mol9075	CCOP(C)(=O)O
1.66999995708466	QSARToolbox	0	-1	CCO[P@@](C)(=O)O	CCO[P@@](C)(=O)[O-]	mol9075	CCOP(C)(=O)O
2.19	AttenGpKa training set	0	-1	CCO[P@@](C)(=O)O	CCO[P@@](C)(=O)[O-]	mol9075	CCOP(C)(=O)O
2.55	IUPAC digitized pKa	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
7.75	IUPAC digitized pKa	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
2.66	OCHEM	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
8.44	OCHEM	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
2.66000008583069	QSARToolbox	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
2.54999995231628	QSARToolbox	0	-1	CC(C)P(=O)(O)O	CC(C)P(=O)([O-])O	mol9076	CC(C)P(=O)(O)O
8.4399995803833	QSARToolbox	-1	-2	CC(C)P(=O)([O-])O	CC(C)P(=O)([O-])[O-]	mol9076	CC(C)P(=O)(O)O
1.88	IUPAC digitized pKa	0	-1	CC[P@](=O)(O)OC	CC[P@](=O)([O-])OC	mol9077	CCP(=O)(O)OC
4.86	IUPAC digitized pKa	0	-1	CC(C)[As](=O)(O)O	CC(C)[As](=O)([O-])O	mol9078	CC(C)[As](=O)(O)O
8.36	IUPAC digitized pKa	-1	-2	CC(C)[As](=O)([O-])O	CC(C)[As](=O)([O-])[O-]	mol9078	CC(C)[As](=O)(O)O
1.72	IUPAC digitized pKa	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
1.75	IUPAC digitized pKa	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
1.79	IUPAC digitized pKa	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
1.86	IUPAC digitized pKa	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
1.93	IUPAC digitized pKa	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
7.03	IUPAC digitized pKa	-1	-2	CC(C)OP(=O)([O-])O	CC(C)OP(=O)([O-])[O-]	mol9079	CC(C)OP(=O)(O)O
7.02	IUPAC digitized pKa	-1	-2	CC(C)OP(=O)([O-])O	CC(C)OP(=O)([O-])[O-]	mol9079	CC(C)OP(=O)(O)O
7.07	IUPAC digitized pKa	-1	-2	CC(C)OP(=O)([O-])O	CC(C)OP(=O)([O-])[O-]	mol9079	CC(C)OP(=O)(O)O
1.76999998092651	QSARToolbox	0	-1	CC(C)OP(=O)(O)O	CC(C)OP(=O)([O-])O	mol9079	CC(C)OP(=O)(O)O
1.88	IUPAC digitized pKa	0	-1	CCCOP(=O)(O)O	CCCOP(=O)([O-])O	mol9080	CCCOP(=O)(O)O
6.67	IUPAC digitized pKa	-1	-2	CCCOP(=O)([O-])O	CCCOP(=O)([O-])[O-]	mol9080	CCCOP(=O)(O)O
1.6599999666214	QSARToolbox	0	-1	CCCOP(=O)(O)O	CCCOP(=O)([O-])O	mol9080	CCCOP(=O)(O)O
6.656	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.07	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.642	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.641	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.643	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.648	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.667	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.679	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.685	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.694	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.713	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.733	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.73000001907349	QSARToolbox	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.23000001907349	QSARToolbox	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
1.4	AttenGpKa training set	0	-1	O=P(O)(O)OC[C@@H](O)CO	O=P([O-])(O)OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.39	AttenGpKa training set	-1	-2	O=P([O-])(O)OC[C@@H](O)CO	O=P([O-])([O-])OC[C@@H](O)CO	mol9081	O=P(O)(O)OCC(O)CO
6.0	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.262	OCHEM	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
6.6	OCHEM	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.50999999046326	QSARToolbox	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
6.71000003814697	QSARToolbox	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.54999995231628	QSARToolbox	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
6.34	AttenGpKa training set	-1	-2	O=P([O-])(O)OC(CO)CO	O=P([O-])([O-])OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
1.37	AttenGpKa training set	0	-1	O=P(O)(O)OC(CO)CO	O=P([O-])(O)OC(CO)CO	mol9082	O=P(O)(O)OC(CO)CO
8.14	IUPAC digitized pKa	1	0	C[C@@H]([NH3+])CS	C[C@@H]([NH3+])C[S-],C[C@@H](N)CS	mol9083	CC(N)CS
10.81	IUPAC digitized pKa	0	-1	C[C@@H]([NH3+])C[S-],C[C@@H](N)CS	C[C@@H](N)C[S-]	mol9083	CC(N)CS
8.1	IUPAC digitized pKa	1	0	C[C@@H](S)C[NH3+]	C[C@@H]([S-])C[NH3+],C[C@@H](S)CN	mol9084	CC(S)CN
10.12	IUPAC digitized pKa	0	-1	C[C@@H]([S-])C[NH3+],C[C@@H](S)CN	C[C@@H]([S-])CN	mol9084	CC(S)CN
2.94	IUPAC digitized pKa	-1	-2	CC(C)(P(=O)([O-])O)P(=O)(O)O	CC(C)(P(=O)([O-])O)P(=O)([O-])O,CC(C)(P(=O)([O-])[O-])P(=O)(O)O	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
7.75	IUPAC digitized pKa	-2	-3	CC(C)(P(=O)([O-])O)P(=O)([O-])O,CC(C)(P(=O)([O-])[O-])P(=O)(O)O	CC(C)(P(=O)([O-])[O-])P(=O)([O-])O	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
12.4	IUPAC digitized pKa	-3	-4	CC(C)(P(=O)([O-])[O-])P(=O)([O-])O	CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
3.16	IUPAC digitized pKa	-1	-2	CC(C)(P(=O)([O-])O)P(=O)(O)O	CC(C)(P(=O)([O-])O)P(=O)([O-])O,CC(C)(P(=O)([O-])[O-])P(=O)(O)O	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
8.04	IUPAC digitized pKa	-2	-3	CC(C)(P(=O)([O-])O)P(=O)([O-])O,CC(C)(P(=O)([O-])[O-])P(=O)(O)O	CC(C)(P(=O)([O-])[O-])P(=O)([O-])O	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
12.1	IUPAC digitized pKa	-3	-4	CC(C)(P(=O)([O-])[O-])P(=O)([O-])O	CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol9085	CC(C)(P(=O)(O)O)P(=O)(O)O
2.6	IUPAC digitized pKa	-1	-2	C[C@H](CP(=O)(O)O)P(=O)([O-])O,C[C@H](CP(=O)([O-])O)P(=O)(O)O	C[C@H](CP(=O)([O-])O)P(=O)([O-])O,C[C@H](CP(=O)(O)O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)(O)O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
7.0	IUPAC digitized pKa	-2	-3	C[C@H](CP(=O)([O-])O)P(=O)([O-])O,C[C@H](CP(=O)(O)O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)(O)O	C[C@H](CP(=O)([O-])O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)([O-])O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
9.27	IUPAC digitized pKa	-3	-4	C[C@H](CP(=O)([O-])O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)([O-])O	C[C@H](CP(=O)([O-])[O-])P(=O)([O-])[O-]	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
2.59999990463257	QSARToolbox	-1	-2	C[C@H](CP(=O)(O)O)P(=O)([O-])O,C[C@H](CP(=O)([O-])O)P(=O)(O)O	C[C@H](CP(=O)([O-])O)P(=O)([O-])O,C[C@H](CP(=O)(O)O)P(=O)([O-])[O-],C[C@H](CP(=O)([O-])[O-])P(=O)(O)O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
2.0	QSARToolbox	0	-1	C[C@H](CP(=O)(O)O)P(=O)(O)O	C[C@H](CP(=O)(O)O)P(=O)([O-])O,C[C@H](CP(=O)([O-])O)P(=O)(O)O	mol9086	CC(CP(=O)(O)O)P(=O)(O)O
2.6	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.34	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
8.35	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCP(=O)([O-])O	O=P([O-])([O-])CCCP(=O)([O-])[O-]	mol9087	O=P(O)(O)CCCP(=O)(O)O
1.6	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
3.06	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.65	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
8.63	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCP(=O)([O-])O	O=P([O-])([O-])CCCP(=O)([O-])[O-]	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.65000009536743	QSARToolbox	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.34000015258789	QSARToolbox	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
2.625	AttenGpKa training set	-1	-2	O=P([O-])(O)CCCP(=O)(O)O	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	mol9087	O=P(O)(O)CCCP(=O)(O)O
7.17	AttenGpKa training set	-2	-3	O=P([O-])(O)CCCP(=O)([O-])O,O=P([O-])([O-])CCCP(=O)(O)O	O=P([O-])([O-])CCCP(=O)([O-])O	mol9087	O=P(O)(O)CCCP(=O)(O)O
8.81	AttenGpKa training set	-3	-4	O=P([O-])([O-])CCCP(=O)([O-])O	O=P([O-])([O-])CCCP(=O)([O-])[O-]	mol9087	O=P(O)(O)CCCP(=O)(O)O
6.0	IUPAC digitized pKa	0	-1	ON=C(C(F)(F)F)C(F)(F)F	[O-]N=C(C(F)(F)F)C(F)(F)F	mol9091	ON=C(C(F)(F)F)C(F)(F)F
5.8	IUPAC digitized pKa	0	-1	O=c1[nH]nc(Cl)c(=O)[nH]1	O=c1[n-]nc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)n[nH]1	mol9094	O=c1[nH]nc(Cl)c(=O)[nH]1
6.05	IUPAC digitized pKa	0	-1	O=c1[nH]nc(Br)c(=O)[nH]1	O=c1[n-]c(=O)c(Br)n[nH]1,O=c1[n-]nc(Br)c(=O)[nH]1	mol9095	O=c1[nH]nc(Br)c(=O)[nH]1
6.0	IUPAC digitized pKa	0	-1	O=c1[nH]nc(Br)c(=O)[nH]1	O=c1[n-]c(=O)c(Br)n[nH]1,O=c1[n-]nc(Br)c(=O)[nH]1	mol9095	O=c1[nH]nc(Br)c(=O)[nH]1
6.27	IUPAC digitized pKa	0	-1	O=c1[nH]nc(I)c(=O)[nH]1	O=c1[n-]c(=O)c(I)n[nH]1,O=c1[n-]nc(I)c(=O)[nH]1	mol9096	O=c1[nH]nc(I)c(=O)[nH]1
8.5	IUPAC digitized pKa	0	-1	ONC(C(F)(F)F)C(F)(F)F	[O-]NC(C(F)(F)F)C(F)(F)F	mol9097	ONC(C(F)(F)F)C(F)(F)F
5.18	IUPAC digitized pKa	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
6.48	Datawarrior	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
6.87	OCHEM	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
6.156666667	AttenGpKa training set	0	-1	O=C1CSC(=S)N1	O=C1CSC(=S)[N-]1	mol9099	O=C1CSC(=S)N1
6.33	IUPAC digitized pKa	0	-1	O=c1[nH]ncc(=S)[nH]1	O=c1[n-]ncc(=S)[nH]1,O=c1[n-]c(=S)cn[nH]1	mol9100	O=c1[nH]ncc(=S)[nH]1
5.98	IUPAC digitized pKa	0	-1	O=c1cn[nH]c(=S)[nH]1	O=c1cn[n-]c(=S)[nH]1,O=c1cn[nH]c(=S)[n-]1	mol9101	O=c1cn[nH]c(=S)[nH]1
6.44	IUPAC digitized pKa	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.54	Datawarrior	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.82	Baltruschat ChEMBL	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.61999988555908	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.23999977111816	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.76999998092651	QSARToolbox	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
6.636666667	AttenGpKa training set	0	-1	O=C1CSC(=O)N1	O=C1CSC(=O)[N-]1	mol9102	O=C1CSC(=O)N1
2.95	IUPAC digitized pKa	0	-1	O=C(O)CSC(F)(F)F	O=C([O-])CSC(F)(F)F	mol9103	O=C(O)CSC(F)(F)F
2.95000004768372	QSARToolbox	0	-1	O=C(O)CSC(F)(F)F	O=C([O-])CSC(F)(F)F	mol9103	O=C(O)CSC(F)(F)F
2.06	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])C(F)(F)F	O=C([O-])C[S@@+]([O-])C(F)(F)F	mol9104	O=C(O)C[S+]([O-])C(F)(F)F
2.05999994277954	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])C(F)(F)F	O=C([O-])C[S@@+]([O-])C(F)(F)F	mol9104	O=C(O)C[S+]([O-])C(F)(F)F
1.88	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)C(F)(F)F	O=C([O-])CS(=O)(=O)C(F)(F)F	mol9105	O=C(O)CS(=O)(=O)C(F)(F)F
1.87999999523163	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)C(F)(F)F	O=C([O-])CS(=O)(=O)C(F)(F)F	mol9105	O=C(O)CS(=O)(=O)C(F)(F)F
5.01	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)o1	Cc1n[n-]c(=S)o1	mol9106	Cc1n[nH]c(=S)o1
3.74	IUPAC digitized pKa	0	-1	O=C(O)CCN(F)F	O=C([O-])CCN(F)F	mol9107	O=C(O)CCN(F)F
3.12	IUPAC digitized pKa	0	-1	O=C(O)CNC(=S)S	O=C([O-])CNC(=S)S,O=C(O)CNC(=S)[S-]	mol9108	O=C(O)CNC(=S)S
3.84	IUPAC digitized pKa	-1	-2	O=C([O-])CNC(=S)S,O=C(O)CNC(=S)[S-]	O=C([O-])CNC(=S)[S-]	mol9108	O=C(O)CNC(=S)S
12.29	IUPAC digitized pKa	0	-1	NC[C@@H](O)C(F)(F)F	NC[C@@H]([O-])C(F)(F)F	mol9109	NCC(O)C(F)(F)F
12.289999961853	QSARToolbox	0	-1	NC[C@@H](O)C(F)(F)F	NC[C@@H]([O-])C(F)(F)F	mol9109	NCC(O)C(F)(F)F
2.25	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCBr	O=P([O-])(O)CCCBr	mol9110	O=P(O)(O)CCCBr
7.3	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCBr	O=P([O-])([O-])CCCBr	mol9110	O=P(O)(O)CCCBr
2.03	IUPAC digitized pKa	0	-1	CCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCC	mol9112	CCSP(C)(=O)O
3.20000004768372	QSARToolbox	0	-1	CCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCC	mol9112	CCSP(C)(=O)O
1.65	IUPAC digitized pKa	1	0	CC(C)([NH3+])P(=O)(O)O	CC(C)([NH3+])P(=O)([O-])O,CC(C)(N)P(=O)(O)O	mol9113	CC(C)(N)P(=O)(O)O
5.85	IUPAC digitized pKa	0	-1	CC(C)([NH3+])P(=O)([O-])O,CC(C)(N)P(=O)(O)O	CC(C)([NH3+])P(=O)([O-])[O-],CC(C)(N)P(=O)([O-])O	mol9113	CC(C)(N)P(=O)(O)O
10.31	IUPAC digitized pKa	-1	-2	CC(C)([NH3+])P(=O)([O-])[O-],CC(C)(N)P(=O)([O-])O	CC(C)(N)P(=O)([O-])[O-]	mol9113	CC(C)(N)P(=O)(O)O
-0.31	IUPAC digitized pKa	1	0	CN(C)C(=[NH2+])NP(=O)(O)O	CN(C)C(=N)NP(=O)(O)O,CN(C)C(=[NH2+])NP(=O)([O-])O	mol9114	CN(C)C(=N)NP(=O)(O)O
4.31	IUPAC digitized pKa	0	-1	CN(C)C(=N)NP(=O)(O)O,CN(C)C(=[NH2+])NP(=O)([O-])O	CN(C)C(=N)NP(=O)([O-])O,CN(C)C(=[N-])NP(=O)(O)O,CN(C)C(=N)[N-]P(=O)(O)O,CN(C)C(=[NH2+])NP(=O)([O-])[O-]	mol9114	CN(C)C(=N)NP(=O)(O)O
11.3	IUPAC digitized pKa	-2	-3	CN(C)C(=N)[N-]P(=O)([O-])O,CN(C)C(=N)NP(=O)([O-])[O-],CN(C)C(=[N-])NP(=O)([O-])O,CN(C)C(=[N-])[N-]P(=O)(O)O	CN(C)C(=[N-])NP(=O)([O-])[O-],CN(C)C(=[N-])[N-]P(=O)([O-])O,CN(C)C(=N)[N-]P(=O)([O-])[O-]	mol9114	CN(C)C(=N)NP(=O)(O)O
1.9	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CP(=O)(O)O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)(O)O	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
2.0	IUPAC digitized pKa	0	-1	O=P([O-])(O)C[NH+](CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O	O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CP(=O)(O)O)CP(=O)(O)O	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
4.6	IUPAC digitized pKa	-2	-3	O=P([O-])([O-])C[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)([O-])O	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
5.92	IUPAC digitized pKa	-4	-5	O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O	O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
7.35	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CP(=O)([O-])O)CP(=O)([O-])O	O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
10.9	IUPAC digitized pKa	-5	-6	O=P([O-])([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O	O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	mol9115	O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
1.04	IUPAC digitized pKa	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
2.5	IUPAC digitized pKa	-1	-2	O=C([O-])C#CC(=O)O	O=C([O-])C#CC(=O)[O-]	mol9117	O=C(O)C#CC(=O)O
1.23	IUPAC digitized pKa	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
2.53	IUPAC digitized pKa	-1	-2	O=C([O-])C#CC(=O)O	O=C([O-])C#CC(=O)[O-]	mol9117	O=C(O)C#CC(=O)O
1.3	IUPAC digitized pKa	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
2.58	IUPAC digitized pKa	-1	-2	O=C([O-])C#CC(=O)O	O=C([O-])C#CC(=O)[O-]	mol9117	O=C(O)C#CC(=O)O
1.75	OCHEM	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
1.73000001907349	QSARToolbox	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
0.46000000834465	QSARToolbox	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
2.2282	AttenGpKa training set	-1	-2	O=C([O-])C#CC(=O)O	O=C([O-])C#CC(=O)[O-]	mol9117	O=C(O)C#CC(=O)O
0.8906	AttenGpKa training set	0	-1	O=C(O)C#CC(=O)O	O=C([O-])C#CC(=O)O	mol9117	O=C(O)C#CC(=O)O
0.55	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
3.48	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
1.2	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
2.89	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.09	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.17	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.28	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
1.5	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
2.93	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.351	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.444	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.511	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.575	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.624	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.48000001907349	QSARToolbox	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
0.589999973773956	QSARToolbox	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
0.775	AttenGpKa training set	0	-1	O=c1c(O)c(O)c1=O	O=c1c([O-])c(O)c1=O	mol9118	O=c1c(O)c(O)c1=O
3.335	AttenGpKa training set	-1	-2	O=c1c([O-])c(O)c1=O	O=c1c([O-])c([O-])c1=O	mol9118	O=c1c(O)c(O)c1=O
3.69	IUPAC digitized pKa	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
3.96	Datawarrior	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
3.96000003814697	QSARToolbox	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
3.68	AttenGpKa training set	0	-1	C=C=CC(=O)O	C=C=CC(=O)[O-]	mol9119	C=C=CC(=O)O
2.59	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.616	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.618	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.611	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.621	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.631	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.647	IUPAC digitized pKa	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.63	Datawarrior	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.62	OCHEM	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.6300001	OCHEM	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.65	OCHEM	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.66000008583069	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.61999988555908	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.73000001907349	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.65000009536743	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
2.59999990463257	QSARToolbox	0	-1	CC#CC(=O)O	CC#CC(=O)[O-]	mol1871	CC#CC(=O)O
3.32	IUPAC digitized pKa	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
3.31	Datawarrior	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
3.3099999	OCHEM	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
3.30999994277954	QSARToolbox	0	-1	C#CCC(=O)O	C#CCC(=O)[O-]	mol9120	C#CCC(=O)O
3.095	IUPAC digitized pKa	0	-1	O=C(O)/C=C/C(=O)O	O=C([O-])/C=C/C(=O)O	mol9122	O=C(O)/C=C/C(=O)O
4.602	IUPAC digitized pKa	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.557	IUPAC digitized pKa	0	-1	O=C(O)/C=C/C(=O)O	O=C([O-])/C=C/C(=O)O	mol9122	O=C(O)/C=C/C(=O)O
5.025	IUPAC digitized pKa	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.1	OCHEM	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.44000005722046	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.01999998092651	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.32000017166138	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.02999997138977	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.20000004768372	QSARToolbox	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
3.1465	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
4.44275	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)O	O=C([O-])/C=C/C(=O)[O-]	mol9122	O=C(O)/C=C/C(=O)O
2.22	IUPAC digitized pKa	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
3.89	IUPAC digitized pKa	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
13.0	IUPAC digitized pKa	-2	-3	O=C([O-])CC(=O)C(=O)[O-]	O=C([O-])[CH-]C(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.56	OCHEM	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
2.55	OCHEM	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
4.2	OCHEM	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.54999995231628	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
2.55999994277954	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
3.54999995231628	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
2.22000002861023	QSARToolbox	0	-1	O=C(O)CC(=O)C(=O)O	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	mol9123	O=C(O)CC(=O)C(=O)O
4.3600001335144	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
3.89000010490417	QSARToolbox	-1	-2	O=C(O)CC(=O)C(=O)[O-],O=C([O-])CC(=O)C(=O)O	O=C([O-])CC(=O)C(=O)[O-]	mol9123	O=C(O)CC(=O)C(=O)O
1.57	IUPAC digitized pKa	0	-1	O=C(O)C(O)=C(O)C(=O)O	O=C([O-])C(O)=C(O)C(=O)O,O=C(O)C([O-])=C(O)C(=O)O	mol9124	O=C(O)C(O)=C(O)C(=O)O
3.36	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)=C(O)C(=O)O,O=C(O)C([O-])=C(O)C(=O)O	O=C([O-])C([O-])=C(O)C(=O)O,O=C(O)C([O-])=C([O-])C(=O)O,O=C([O-])C(O)=C([O-])C(=O)O,O=C([O-])C(O)=C(O)C(=O)[O-]	mol9124	O=C(O)C(O)=C(O)C(=O)O
1.13999998569489	QSARToolbox	0	-1	O=C(O)C(O)=C(O)C(=O)O	O=C([O-])C(O)=C(O)C(=O)O,O=C(O)C([O-])=C(O)C(=O)O	mol9124	O=C(O)C(O)=C(O)C(=O)O
17.51	IUPAC digitized pKa	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
16.5	Datawarrior	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
16.8	OCHEM	0	-1	c1cc[nH]c1	c1cc[n-]c1	mol3856	c1cc[nH]c1
4.42	IUPAC digitized pKa	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
4.44	IUPAC digitized pKa	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
4.7	IUPAC digitized pKa	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
4.68	OCHEM	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
4.425	AttenGpKa training set	0	-1	C/C=C\C(=O)O	C/C=C\C(=O)[O-]	mol9125	C/C=C\C(=O)O
4.7	IUPAC digitized pKa	0	-1	C/C=C/C(=O)O	C/C=C/C(=O)[O-]	mol1748	C/C=C/C(=O)O
4.74	IUPAC digitized pKa	0	-1	C/C=C/C(=O)O	C/C=C/C(=O)[O-]	mol1748	C/C=C/C(=O)O
4.79	Datawarrior	0	-1	C/C=C/C(=O)O	C/C=C/C(=O)[O-]	mol1748	C/C=C/C(=O)O
4.44	OCHEM	0	-1	C/C=C/C(=O)O	C/C=C/C(=O)[O-]	mol1748	C/C=C/C(=O)O
4.37	IUPAC digitized pKa	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.33	Datawarrior	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.34	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.68	OCHEM	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.3299999	OCHEM	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.35	OCHEM	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.34000015258789	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.32000017166138	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.32999992370606	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.36999988555908	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
4.34999990463257	QSARToolbox	0	-1	C=CCC(=O)O	C=CCC(=O)[O-]	mol9126	C=CCC(=O)O
2.5	IUPAC digitized pKa	0	-1	CCC(=O)C(=O)O	CCC(=O)C(=O)[O-]	mol9127	CCC(=O)C(=O)O
4.85	IUPAC digitized pKa	0	-1	CO/C=C/C(=O)O	CO/C=C/C(=O)[O-]	mol9129	CO/C=C/C(=O)O
4.22	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.7	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.206	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.639	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.21	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.72	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.14	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.67	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
3.98	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.2	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.753	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
6.171	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.207	OCHEM	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.638	OCHEM	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.64	OCHEM	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.5	OCHEM	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.9	OCHEM	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.6399998664856	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.19000005722046	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.21000003814697	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.30000019073486	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.57000017166138	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.82000017166138	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.65999984741211	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.13000011444092	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.61999988555908	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.40000009536743	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.55000019073486	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.21999979019165	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.28000020980835	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.65000009536743	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.15999984741211	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.34999990463257	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.19999980926514	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.67999982833862	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
5.71999979019165	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.73000001907349	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.03999996185303	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
5.4925	AttenGpKa training set	-1	-2	O=C([O-])CCC(=O)O	O=C([O-])CCC(=O)[O-]	mol2334	O=C(O)CCC(=O)O
4.13	AttenGpKa training set	0	-1	O=C(O)CCC(=O)O	O=C([O-])CCC(=O)O	mol2334	O=C(O)CCC(=O)O
2.5	IUPAC digitized pKa	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.78	IUPAC digitized pKa	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.05	IUPAC digitized pKa	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.76	IUPAC digitized pKa	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.07	OCHEM	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.36	OCHEM	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.5	OCHEM	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.0699999332428	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.76000022888184	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.11999988555908	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.5	QSARToolbox	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
3.70000004768372	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
5.78000020980835	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
5.86999988555908	QSARToolbox	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.01	AttenGpKa training set	0	-1	CC(C(=O)O)C(=O)O	CC(C(=O)[O-])C(=O)O	mol9130	CC(C(=O)O)C(=O)O
5.61	AttenGpKa training set	-1	-2	CC(C(=O)[O-])C(=O)O	CC(C(=O)[O-])C(=O)[O-]	mol9130	CC(C(=O)O)C(=O)O
3.459	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.097	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.22	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.78	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.28	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.72	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
2.77	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.44	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.23	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.77	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.45	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.21	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.538	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.52	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.494	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.482	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.473	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.452	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.447	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.444	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.446	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.445	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.119	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.109	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.099	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.096	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.105	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.118	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.133	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.149	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.5	OCHEM	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.5	OCHEM	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.40000009536743	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.46000003814697	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.1100001335144	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
14.3800001144409	QSARToolbox	-2	-3	O=C([O-])C[C@H](O)C(=O)[O-]	O=C([O-])C[C-](O)C(=O)[O-],O=C(O)C[C-]([O-])C(=O)[O-],O=C([O-])C[C@H]([O-])C(=O)[O-],O=C([O-])C[C-]([O-])C(=O)O	mol9131	O=C(O)CC(O)C(=O)O
4.80000019073486	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.15000009536743	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.09999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.44000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.1399998664856	QSARToolbox	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
5.05	AttenGpKa training set	-1	-2	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	O=C([O-])C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
3.46	AttenGpKa training set	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-]	mol9131	O=C(O)CC(O)C(=O)O
14.38	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](O)C(=O)[O-]	O=C([O-])C[C-](O)C(=O)[O-],O=C(O)C[C-]([O-])C(=O)[O-],O=C([O-])C[C@H]([O-])C(=O)[O-],O=C([O-])C[C-]([O-])C(=O)O	mol9131	O=C(O)CC(O)C(=O)O
2.89	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
4.52	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.6	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
3.77	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
14.3	IUPAC digitized pKa	-3	-4	O=C([O-])[C-](O)[C@@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@@H](O)C(=O)[O-],O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H](O)[C@@H]([O-])C(=O)[O-]	O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C-]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
3.06	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.04	OCHEM	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
4.90999984741211	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.17000007629395	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
4.36999988555908	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.16000008583069	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.71000003814697	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.99000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol9132	O=C(O)C(O)C(O)C(=O)O
2.88000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
2.70000004768372	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)[O-]	mol9132	O=C(O)C(O)C(O)C(=O)O
1.95	IUPAC digitized pKa	0	-1	O=C(O)C(O)(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(O)(O)C(=O)O	mol9133	O=C(O)C(O)(O)C(O)(O)C(=O)O
4.0	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(O)(O)C(=O)[O-]	mol9133	O=C(O)C(O)(O)C(O)(O)C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)C(O)(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(O)(O)C(=O)O	mol9133	O=C(O)C(O)(O)C(O)(O)C(=O)O
4.83	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.82	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.91	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
5.09	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
5.34	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
5.7	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
6.0	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.8	IUPAC digitized pKa	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.8000002	OCHEM	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.81	OCHEM	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.82000017166138	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.82999992370606	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.92000007629395	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
6.34999990463257	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
2.82999992370605	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCC(=O)O	CCCC(=O)[O-]	mol721	CCCC(=O)O
4.64	IUPAC digitized pKa	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.598	IUPAC digitized pKa	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.76	Datawarrior	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.84	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.85	OCHEM	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.7600002	OCHEM	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.62	OCHEM	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.8899998664856	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.84000015258789	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.94999980926514	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.63000011444092	QSARToolbox	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
4.86	AttenGpKa training set	0	-1	CC(C)C(=O)O	CC(C)C(=O)[O-]	mol2017	CC(C)C(=O)O
3.46	IUPAC digitized pKa	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.84	IUPAC digitized pKa	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.61	Datawarrior	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.62	OCHEM	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.6099999	OCHEM	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.65	OCHEM	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.57999992370605	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.65000009536743	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.46000003814697	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.83999991416931	QSARToolbox	0	-1	CCOCC(=O)O	CCOCC(=O)[O-]	mol2261	CCOCC(=O)O
3.81	IUPAC digitized pKa	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.68	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.64000010490417	QSARToolbox	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
3.65	AttenGpKa training set	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol9135	CCC(O)C(=O)O
4.4	IUPAC digitized pKa	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.5	Datawarrior	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.55000019073486	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.69999980926514	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.34000015258789	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.40000009536743	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
4.39	AttenGpKa training set	0	-1	C[C@@H](O)CC(=O)O	C[C@@H](O)CC(=O)[O-]	mol9136	CC(O)CC(=O)O
8.2	IUPAC digitized pKa	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
8.1999998	OCHEM	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
8.19999980926514	QSARToolbox	0	-1	CCCC(=O)OO	CCCC(=O)O[O-]	mol481	CCCC(=O)OO
3.776	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.0	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.75	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.61	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.04	Datawarrior	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.78	OCHEM	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.60999989509583	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.17000007629395	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.03999996185303	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.885	AttenGpKa training set	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.29	IUPAC digitized pKa	0	-1	O=C(O)C(O)(CO)CO	O=C([O-])C(O)(CO)CO	mol9137	O=C(O)C(O)(CO)CO
16.1	IUPAC digitized pKa	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
15.58	Datawarrior	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
16.1000003814697	QSARToolbox	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
15.5799999237061	QSARToolbox	0	-1	CCCCO	CCCC[O-]	mol8679	CCCCO
17.6	IUPAC digitized pKa	0	-1	CC[C@H](C)O	CC[C@H](C)[O-]	mol8680	CCC(C)O
17.6000003814697	QSARToolbox	0	-1	CC[C@H](C)O	CC[C@H](C)[O-]	mol8680	CCC(C)O
19.2	IUPAC digitized pKa	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.03	Datawarrior	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.030001	OCHEM	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
19.2000007629395	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.0	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
16.3199996948242	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.0300006866455	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
15.6599998474121	QSARToolbox	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
17.4925	AttenGpKa training set	0	-1	CC(C)(C)O	CC(C)(C)[O-]	mol5636	CC(C)(C)O
15.1	IUPAC digitized pKa	-1	-2	[O-]CCCCO	[O-]CCCC[O-]	mol9138	OCCCCO
15.4	OCHEM	-1	-2	[O-]CCCCO	[O-]CCCC[O-]	mol9138	OCCCCO
14.5	QSARToolbox	0	-1	OCCCCO	[O-]CCCCO	mol9138	OCCCCO
12.8	IUPAC digitized pKa	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
12.8000001907349	QSARToolbox	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
12.88	AttenGpKa training set	0	-1	CC(C)(C)OO	CC(C)(C)O[O-]	mol9139	CC(C)(C)OO
12.8	IUPAC digitized pKa	0	-1	CC(C)COO	CC(C)CO[O-]	mol9140	CC(C)COO
12.8000001907349	QSARToolbox	0	-1	CC(C)COO	CC(C)CO[O-]	mol9140	CC(C)COO
11.22	IUPAC digitized pKa	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.14	Datawarrior	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.2	OCHEM	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.0500001907349	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.1400003433228	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.13666667	AttenGpKa training set	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
5.4	IUPAC digitized pKa	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9141	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
5.40000009536743	QSARToolbox	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9141	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
5.25	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9141	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
4.2	IUPAC digitized pKa	0	-1	O=C/C(Cl)=C(/Cl)C(=O)O	O=C/C(Cl)=C(/Cl)C(=O)[O-]	mol9142	O=C/C(Cl)=C(/Cl)C(=O)O
2.8	IUPAC digitized pKa	0	-1	O=C(O)c1nnc(C(=O)[O-])[nH+]n1,O=C([O-])c1n[nH+]c(C(=O)[O-])[nH+]n1,O=C([O-])c1nnc(C(=O)O)[nH+]n1,O=C([O-])c1n[nH+]c(C(=O)[O-])n[nH+]1,O=C([O-])c1nnc(C(=O)[O-])[nH+][nH+]1,O=C(O)c1nnc(C(=O)O)nn1	O=C([O-])c1nnc(C(=O)[O-])[nH+]n1,O=C([O-])c1nnc(C(=O)O)nn1	mol9143	O=C(O)c1nnc(C(=O)O)nn1
5.55	IUPAC digitized pKa	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
11.3	IUPAC digitized pKa	-1	-2	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]cc([N+](=O)[O-])c(=O)[n-]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
5.56	IUPAC digitized pKa	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
11.5	Datawarrior	-1	-2	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]cc([N+](=O)[O-])c(=O)[n-]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
5.42	Datawarrior	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
5.43	AttenGpKa training set	0	-1	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1,O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1	mol9144	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1
3.74	IUPAC digitized pKa	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
3.84	Datawarrior	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
3.8399999	OCHEM	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
3.83999991416931	QSARToolbox	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
3.79	AttenGpKa training set	0	-1	O=C([O-])c1cc[nH][nH+]1,O=C(O)c1cc[nH]n1	O=C(O)c1cc[n-]n1,O=C([O-])c1cc[nH]n1	mol9145	O=C(O)c1cc[nH]n1
5.4	IUPAC digitized pKa	0	-1	[O-]c1cc(O)[nH+]cn1,Oc1cc(O)ncn1	[O-]c1cc(O)ncn1	mol7377	Oc1cc(O)ncn1
5.4000001	OCHEM	0	-1	[O-]c1cc(O)[nH+]cn1,Oc1cc(O)ncn1	[O-]c1cc(O)ncn1	mol7377	Oc1cc(O)ncn1
8.11	IUPAC digitized pKa	0	-1	O=c1[nH]cc(O)c(=O)[nH]1	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
11.48	IUPAC digitized pKa	-1	-2	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	O=c1[n-]cc(O)c(=O)[n-]1,O=c1[n-]c(=O)c([O-])c[nH]1,O=c1[n-]cc([O-])c(=O)[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
8.60000038146973	QSARToolbox	0	-1	O=c1[nH]cc(O)c(=O)[nH]1	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
8.10999965667725	QSARToolbox	0	-1	O=c1[nH]cc(O)c(=O)[nH]1	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
11.24	AttenGpKa training set	-1	-2	O=c1[nH]cc([O-])c(=O)[nH]1,O=c1[n-]cc(O)c(=O)[nH]1,O=c1[n-]c(=O)c(O)c[nH]1	O=c1[n-]cc(O)c(=O)[n-]1,O=c1[n-]c(=O)c([O-])c[nH]1,O=c1[n-]cc([O-])c(=O)[nH]1	mol9146	O=c1[nH]cc(O)c(=O)[nH]1
4.02	IUPAC digitized pKa	0	-1	O=c1cc(O)[nH]c(=O)[nH]1	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
3.9	AttenGpKa training set	0	-1	O=c1cc(O)[nH]c(=O)[nH]1	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
12.5	AttenGpKa training set	-1	-2	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	O=c1cc([O-])[nH]c(=O)[n-]1,O=c1cc(O)[n-]c(=O)[n-]1,O=c1cc([O-])[n-]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
4.98	AttenGpKa training set	0	-1	O=c1cc(O)[nH]c(=O)[nH]1	O=c1cc(O)[n-]c(=O)[nH]1,O=c1cc(O)[nH]c(=O)[n-]1,O=c1cc([O-])[nH]c(=O)[nH]1	mol9147	O=c1cc(O)[nH]c(=O)[nH]1
6.7	IUPAC digitized pKa	0	-1	Nc1nc(=O)c([N+](=O)[O-])c[nH]1	Nc1nc(=O)c([N+](=O)[O-])c[n-]1	mol9148	Nc1nc(=O)c([N+](=O)[O-])c[nH]1
-1.36	IUPAC digitized pKa	2	1	O=C1NCc2[nH][nH+][nH+]c2N1	O=C1NCc2[nH][nH+]nc2N1,O=C1NCc2[nH]n[nH+]c2N1	mol9153	O=C1NCc2[nH]nnc2N1
8.03	IUPAC digitized pKa	0	-1	O=C1NCc2[nH]nnc2N1	O=C1NCc2[n-]nnc2N1	mol9153	O=C1NCc2[nH]nnc2N1
14.48	IUPAC digitized pKa	-2	-3	O=C1[N-]Cc2[nH]nnc2[N-]1,O=C1[N-]c2nn[n-]c2CN1,O=C1[N-]Cc2[n-]nnc2N1	O=C1[N-]Cc2[n-]nnc2[N-]1	mol9153	O=C1NCc2[nH]nnc2N1
9.7	IUPAC digitized pKa	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.62	IUPAC digitized pKa	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.38	IUPAC digitized pKa	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.59	Datawarrior	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.5900002	OCHEM	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.61999988555908	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.51000022888184	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.65999984741211	QSARToolbox	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
9.88	AttenGpKa training set	0	-1	O=C1CCC(=O)N1	O=C1CCC(=O)[N-]1	mol9155	O=C1CCC(=O)N1
6.99	IUPAC digitized pKa	0	-1	Cn1ncc(=O)[nH]c1=O	Cn1ncc(=O)[n-]c1=O	mol9157	Cn1ncc(=O)[nH]c1=O
9.52	IUPAC digitized pKa	0	-1	Cn1c(=O)cn[nH]c1=O	Cn1c(=O)cn[n-]c1=O	mol9158	Cn1c(=O)cn[nH]c1=O
9.25	IUPAC digitized pKa	0	-1	Cn1c(=O)cn[nH]c1=O	Cn1c(=O)cn[n-]c1=O	mol9158	Cn1c(=O)cn[nH]c1=O
7.42	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=O)[nH]c1=O	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
7.48	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=O)[nH]c1=O	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
13.4	IUPAC digitized pKa	-1	-2	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	Cc1n[n-]c(=O)[n-]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
7.6	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=O)[nH]c1=O	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
7.59999990463257	QSARToolbox	0	-1	Cc1n[nH]c(=O)[nH]c1=O	Cc1n[nH]c(=O)[n-]c1=O,Cc1n[n-]c(=O)[nH]c1=O	mol9159	Cc1n[nH]c(=O)[nH]c1=O
8.15	IUPAC digitized pKa	0	-1	Cn1cnc(=O)[nH]c1=O	Cn1cnc(=O)[n-]c1=O	mol9160	Cn1cnc(=O)[nH]c1=O
6.58	IUPAC digitized pKa	0	-1	Cn1c(=O)nc[nH]c1=O	Cn1c(=O)nc[n-]c1=O	mol9161	Cn1c(=O)nc[nH]c1=O
7.23	IUPAC digitized pKa	0	-1	Cc1nc(=O)[nH]c(=O)[nH]1	Cc1nc(=O)[nH]c(=O)[n-]1,Cc1nc(=O)[n-]c(=O)[nH]1	mol9162	Cc1nc(=O)[nH]c(=O)[nH]1
7.21	IUPAC digitized pKa	0	-1	Cc1nc(=O)[nH]c(=O)[nH]1	Cc1nc(=O)[nH]c(=O)[n-]1,Cc1nc(=O)[n-]c(=O)[nH]1	mol9162	Cc1nc(=O)[nH]c(=O)[nH]1
6.92	IUPAC digitized pKa	0	-1	COc1nc[nH]c(=O)n1	COc1nc[n-]c(=O)n1	mol9163	COc1nc[nH]c(=O)n1
2.8	IUPAC digitized pKa	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
3.22	IUPAC digitized pKa	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
3.22000002861023	QSARToolbox	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
2.79999995231628	QSARToolbox	0	-1	CC=C(Cl)C(=O)O	CC=C(Cl)C(=O)[O-]	mol9164	CC=C(Cl)C(=O)O
3.91	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.07	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
3.95	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.1	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
3.93	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.09	IUPAC digitized pKa	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
3.84	OCHEM	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.086666667	AttenGpKa training set	0	-1	C/C(Cl)=C/C(=O)O	C/C(Cl)=C/C(=O)[O-]	mol9165	C/C(Cl)=C/C(=O)O
4.15	IUPAC digitized pKa	0	-1	O=C(O)/C=C/CCl	O=C([O-])/C=C/CCl	mol9166	O=C(O)/C=C/CCl
4.14	Datawarrior	0	-1	O=C(O)/C=C/CCl	O=C([O-])/C=C/CCl	mol9166	O=C(O)/C=C/CCl
4.1399998664856	QSARToolbox	0	-1	O=C(O)/C=C/CCl	O=C([O-])/C=C/CCl	mol9166	O=C(O)/C=C/CCl
2.55	IUPAC digitized pKa	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
2.54	Datawarrior	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
2.53999996185303	QSARToolbox	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
2.54999995231628	QSARToolbox	0	-1	C=C[C@H](Cl)C(=O)O	C=C[C@H](Cl)C(=O)[O-]	mol9167	C=CC(Cl)C(=O)O
4.07	IUPAC digitized pKa	0	-1	O=C(O)C/C=C\Cl	O=C([O-])C/C=C\Cl	mol9168	O=C(O)C/C=C\Cl
4.12	IUPAC digitized pKa	0	-1	O=C(O)C/C=C/Cl	O=C([O-])C/C=C/Cl	mol9169	O=C(O)C/C=C/Cl
4.04	IUPAC digitized pKa	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
3.04	IUPAC digitized pKa	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
3.05	Datawarrior	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
4.03	Datawarrior	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
3.54	OCHEM	0	-1	CC(=CCl)C(=O)O	CC(=CCl)C(=O)[O-]	mol9170	CC(=CCl)C(=O)O
3.74	IUPAC digitized pKa	0	-1	CC(Br)=CC(=O)O	CC(Br)=CC(=O)[O-]	mol9171	CC(Br)=CC(=O)O
3.98	IUPAC digitized pKa	0	-1	CC(Br)=CC(=O)O	CC(Br)=CC(=O)[O-]	mol9171	CC(Br)=CC(=O)O
3.74000000953674	QSARToolbox	0	-1	CC(Br)=CC(=O)O	CC(Br)=CC(=O)[O-]	mol9171	CC(Br)=CC(=O)O
3.77	IUPAC digitized pKa	0	-1	CC(I)=CC(=O)O	CC(I)=CC(=O)[O-]	mol9172	CC(I)=CC(=O)O
3.9	IUPAC digitized pKa	0	-1	CC(I)=CC(=O)O	CC(I)=CC(=O)[O-]	mol9172	CC(I)=CC(=O)O
3.76999998092651	QSARToolbox	0	-1	CC(I)=CC(=O)O	CC(I)=CC(=O)[O-]	mol9172	CC(I)=CC(=O)O
1.66	IUPAC digitized pKa	1	0	O=c1[nH]c(C=NO)[nH+]c(=NO)[nH]1,O=c1[nH]c(C=NO)nc(=[NH+]O)[nH]1,O=c1[nH]c(C=[NH+]O)[nH+]c(=N[O-])[nH]1,O=c1[nH]c(C=[NH+]O)nc(=NO)[nH]1,O=c1[nH]c(C=N[O-])[nH+]c(=[NH+]O)[nH]1	O=c1[nH]c(C=N[O-])[nH+]c(=NO)[nH]1,O=c1[nH]c(C=[NH+]O)nc(=N[O-])[nH]1,O=c1[nH]c(C=NO)[nH+]c(=N[O-])[nH]1,O=c1[nH]c(C=NO)nc(=NO)[nH]1,O=c1[nH]c(C=N[O-])nc(=[NH+]O)[nH]1	mol9174	O=c1[nH]c(C=NO)nc(=NO)[nH]1
9.15	IUPAC digitized pKa	-1	-2	O=c1[nH]c(C=NO)nc(=N[O-])[nH]1,O=c1[n-]c(=NO)nc(C=NO)[nH]1,O=c1[n-]c(C=NO)nc(=NO)[nH]1,O=c1[nH]c(C=N[O-])[nH+]c(=N[O-])[nH]1,O=c1[nH]c(C=N[O-])nc(=NO)[nH]1	O=c1[n-]c(=NO)nc(C=N[O-])[nH]1,O=c1[n-]c(=N[O-])nc(C=NO)[nH]1,O=c1[n-]c(C=NO)nc(=N[O-])[nH]1,O=c1[n-]c(C=N[O-])nc(=NO)[nH]1,O=c1[n-]c(C=NO)nc(=NO)[n-]1,O=c1[nH]c(C=N[O-])nc(=N[O-])[nH]1	mol9174	O=c1[nH]c(C=NO)nc(=NO)[nH]1
3.45	IUPAC digitized pKa	0	-1	N#CCCC([N+](=O)[O-])[N+](=O)[O-]	N#CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9175	N#CCCC([N+](=O)[O-])[N+](=O)[O-]
2.5	IUPAC digitized pKa	0	-1	N#CCCC([N+](=O)[O-])[N+](=O)[O-]	N#CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9175	N#CCCC([N+](=O)[O-])[N+](=O)[O-]
3.64	IUPAC digitized pKa	0	-1	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9176	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.64000010490417	QSARToolbox	0	-1	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9176	O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.05	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9177	O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.5	QSARToolbox	0	-1	O=C(O)[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])[C@H](O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9177	O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
5.76	IUPAC digitized pKa	0	-1	Cn1ncc(=S)[nH]c1=S	Cn1ncc(=S)[n-]c1=S	mol9178	Cn1ncc(=S)[nH]c1=S
7.37	IUPAC digitized pKa	0	-1	Cn1c(=S)cn[nH]c1=S	Cn1c(=S)cn[n-]c1=S	mol9179	Cn1c(=S)cn[nH]c1=S
6.1	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)[nH]c1=S	Cc1n[nH]c(=S)[n-]c1=S,Cc1n[n-]c(=S)[nH]c1=S	mol9180	Cc1n[nH]c(=S)[nH]c1=S
2.19	IUPAC digitized pKa	1	0	Cc1n[nH]c([NH3+])nc1=O,Cc1n[nH]c(N)[nH+]c1=O,Cc1[nH+][nH]c(N)nc1=O	Cc1n[nH]c(N)nc1=O	mol9181	Cc1n[nH]c(N)nc1=O
3.95	IUPAC digitized pKa	1	0	Cn1c([NH3+])nncc1=O,Cn1c(N)[nH+]ncc1=O,Cn1c(N)n[nH+]cc1=O	Cn1c(N)nncc1=O	mol9182	Cn1c(N)nncc1=O
1.52	IUPAC digitized pKa	0	-1	C=CCOC(=S)S	C=CCOC(=S)[S-]	mol9183	C=CCOC(=S)S
3.9	IUPAC digitized pKa	1	0	CC1(CC(=O)O)N=[NH+]1,CC1(CC(=O)[O-])[NH+]=[NH+]1	CC1(CC(=O)[O-])N=[NH+]1,CC1(CC(=O)O)N=N1	mol9184	CC1(CC(=O)O)N=N1
9.09	IUPAC digitized pKa	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
9.2	IUPAC digitized pKa	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
11.4	Datawarrior	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
11.3999996185303	QSARToolbox	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
9.1	AttenGpKa training set	0	-1	CN1CC(=O)NC1=O	CN1CC(=O)[N-]C1=O	mol9185	CN1CC(=O)NC1=O
9.07	IUPAC digitized pKa	0	-1	C[C@H]1NC(=O)NC1=O	C[C@H]1[N-]C(=O)NC1=O,C[C@H]1NC(=O)[N-]C1=O	mol9187	CC1NC(=O)NC1=O
1.7	IUPAC digitized pKa	1	0	N#CC[C@@H]([NH3+])C(=O)O	N#CC[C@@H](N)C(=O)O,N#CC[C@@H]([NH3+])C(=O)[O-]	mol9188	N#CCC(N)C(=O)O
7.4	IUPAC digitized pKa	0	-1	N#CC[C@@H](N)C(=O)O,N#CC[C@@H]([NH3+])C(=O)[O-]	N#CC[C@@H](N)C(=O)[O-]	mol9188	N#CCC(N)C(=O)O
11.74	IUPAC digitized pKa	0	-1	O=C1CCNC(=O)N1	O=C1CCNC(=O)[N-]1,O=C1CC[N-]C(=O)N1	mol9189	O=C1CCNC(=O)N1
11.66	AttenGpKa training set	0	-1	O=C1CCNC(=O)N1	O=C1CCNC(=O)[N-]1,O=C1CC[N-]C(=O)N1	mol9189	O=C1CCNC(=O)N1
-1.43	IUPAC digitized pKa	3	2	O=C1Nc2[nH+][nH+][nH]c2[C@H]([NH2+]O)N1	O=C1Nc2[nH+]n[nH]c2[C@H]([NH2+]O)N1,O=C1Nc2n[nH+][nH]c2[C@H]([NH2+]O)N1,O=C1Nc2[nH+][nH+][nH]c2[C@H](NO)N1	mol9190	O=C1Nc2nn[nH]c2C(NO)N1
6.45	IUPAC digitized pKa	0	-1	O=C1Nc2nn[nH]c2[C@H](NO)N1,O=C1Nc2n[nH+][nH]c2[C@H](N[O-])N1,O=C1Nc2[nH+]n[nH]c2[C@H](N[O-])N1	O=C1Nc2nn[nH]c2[C@H](N[O-])N1,O=C1Nc2nn[n-]c2[C@H](NO)N1	mol9190	O=C1Nc2nn[nH]c2C(NO)N1
12.1	IUPAC digitized pKa	0	-1	OCC(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)CO	mol9191	OCC(F)(F)C(F)(F)CO
13.7	IUPAC digitized pKa	-1	-2	[O-]CC(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C[O-]	mol9191	OCC(F)(F)C(F)(F)CO
12.1000003814697	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)CO	mol9191	OCC(F)(F)C(F)(F)CO
2.9	IUPAC digitized pKa	0	-1	CC(=S)SCC(=O)O	CC(=S)SCC(=O)[O-]	mol9192	CC(=S)SCC(=O)O
2.99	IUPAC digitized pKa	0	-1	CC(=S)SCC(=O)O	CC(=S)SCC(=O)[O-]	mol9192	CC(=S)SCC(=O)O
2.90000009536743	QSARToolbox	0	-1	CC(=S)SCC(=O)O	CC(=S)SCC(=O)[O-]	mol9192	CC(=S)SCC(=O)O
3.23	IUPAC digitized pKa	0	-1	CC(=O)SCC(=O)O	CC(=O)SCC(=O)[O-]	mol9193	CC(=O)SCC(=O)O
3.23000001907349	QSARToolbox	0	-1	CC(=O)SCC(=O)O	CC(=O)SCC(=O)[O-]	mol9193	CC(=O)SCC(=O)O
5.15	IUPAC digitized pKa	0	-1	C=CCC([N+](=O)[O-])[N+](=O)[O-]	C=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9194	C=CCC([N+](=O)[O-])[N+](=O)[O-]
4.99	IUPAC digitized pKa	0	-1	C=CCC([N+](=O)[O-])[N+](=O)[O-]	C=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9194	C=CCC([N+](=O)[O-])[N+](=O)[O-]
4.83	IUPAC digitized pKa	0	-1	C=CCC([N+](=O)[O-])[N+](=O)[O-]	C=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9194	C=CCC([N+](=O)[O-])[N+](=O)[O-]
4.69	IUPAC digitized pKa	0	-1	C=CCC([N+](=O)[O-])[N+](=O)[O-]	C=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9194	C=CCC([N+](=O)[O-])[N+](=O)[O-]
4.92	IUPAC digitized pKa	0	-1	C=CCC([N+](=O)[O-])[N+](=O)[O-]	C=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9194	C=CCC([N+](=O)[O-])[N+](=O)[O-]
3.15	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
4.68	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.165	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
4.67	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.502	IUPAC digitized pKa	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
2.53	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
4.44	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
9.73	IUPAC digitized pKa	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.29999995231628	QSARToolbox	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
4.94000005722046	QSARToolbox	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.3199996948242	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.6400003433228	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
10.0900001525879	QSARToolbox	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.14000010490417	QSARToolbox	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
10.65333333	AttenGpKa training set	-2	-3	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	O=C([O-])C[C@H]([S-])C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
4.6225	AttenGpKa training set	-1	-2	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	O=C([O-])C[C@H]([S-])C(=O)O,O=C(O)C[C@H]([S-])C(=O)[O-],O=C([O-])C[C@H](S)C(=O)[O-]	mol9195	O=C(O)CC(S)C(=O)O
3.27	AttenGpKa training set	0	-1	O=C(O)C[C@H](S)C(=O)O	O=C(O)C[C@H](S)C(=O)[O-],O=C(O)C[C@H]([S-])C(=O)O,O=C([O-])C[C@H](S)C(=O)O	mol9195	O=C(O)CC(S)C(=O)O
3.15	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.13	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.24	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.56	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.26	IUPAC digitized pKa	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.29	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.32	OCHEM	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.57	OCHEM	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.28999996185303	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.29999995231628	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
3.24000000953674	QSARToolbox	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.5	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.46000003814697	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
3.233333333	AttenGpKa training set	0	-1	O=C(O)CSCC(=O)O	O=C([O-])CSCC(=O)O	mol9196	O=C(O)CSCC(=O)O
4.363333333	AttenGpKa training set	-1	-2	O=C([O-])CSCC(=O)O	O=C([O-])CSCC(=O)[O-]	mol9196	O=C(O)CSCC(=O)O
2.88	IUPAC digitized pKa	-1	-2	O=C([O-])CSSCC(=O)O	O=C([O-])CSSCC(=O)[O-]	mol9197	O=C(O)CSSCC(=O)O
3.81	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.15	IUPAC digitized pKa	-1	-2	O=C([O-])CSSCC(=O)O	O=C([O-])CSSCC(=O)[O-]	mol9197	O=C(O)CSSCC(=O)O
4.13	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.24	IUPAC digitized pKa	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.115	OCHEM	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88000011444092	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.79999995231628	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.19999980926514	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.88	AttenGpKa training set	0	-1	O=C(O)CSSCC(=O)O	O=C([O-])CSSCC(=O)O	mol9197	O=C(O)CSSCC(=O)O
2.71	IUPAC digitized pKa	0	-1	O=C(O)[C@H](S)[C@@H](S)C(=O)O	O=C(O)[C@H]([S-])[C@@H](S)C(=O)O,O=C([O-])[C@H](S)[C@@H](S)C(=O)O	mol9198	O=C(O)C(S)C(S)C(=O)O
3.48	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]([S-])[C@@H](S)C(=O)O,O=C([O-])[C@H](S)[C@@H](S)C(=O)O	O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-],O=C([O-])[C@H]([S-])[C@@H](S)C(=O)O,O=C(O)[C@H]([S-])[C@@H]([S-])C(=O)O,O=C(O)[C@H]([S-])[C@@H](S)C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
8.89	IUPAC digitized pKa	-2	-3	O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-],O=C([O-])[C@H]([S-])[C@@H](S)C(=O)O,O=C(O)[C@H]([S-])[C@@H]([S-])C(=O)O,O=C(O)[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
10.79	IUPAC digitized pKa	-3	-4	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
11.7299995422363	QSARToolbox	-3	-4	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O,O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]	O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]	mol9198	O=C(O)C(S)C(S)C(=O)O
3.17	IUPAC digitized pKa	0	-1	O=C(O)C[Se]CC(=O)O	O=C([O-])C[Se]CC(=O)O	mol9199	O=C(O)C[Se]CC(=O)O
4.31	IUPAC digitized pKa	-1	-2	O=C([O-])C[Se]CC(=O)O	O=C([O-])C[Se]CC(=O)[O-]	mol9199	O=C(O)C[Se]CC(=O)O
2.28	IUPAC digitized pKa	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
3.38	IUPAC digitized pKa	-1	-2	O=NN(CC(=O)[O-])CC(=O)O,O=N[NH+](CC(=O)[O-])CC(=O)[O-]	O=NN(CC(=O)[O-])CC(=O)[O-]	mol9200	O=NN(CC(=O)O)CC(=O)O
2.27999997138977	QSARToolbox	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
3.38	AttenGpKa training set	1	0	O=N[NH+](CC(=O)O)CC(=O)O	O=N[NH+](CC(=O)[O-])CC(=O)O,O=NN(CC(=O)O)CC(=O)O	mol9200	O=NN(CC(=O)O)CC(=O)O
2.21	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)[N+](=O)[O-],O=C(O)CN(CC(=O)O)[N+](=O)[O-]	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
3.33	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
2.21000003814697	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[N+](=O)[O-],O=C(O)CN(CC(=O)O)[N+](=O)[O-]	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
3.32999992370605	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CC(=O)[O-])[N+](=O)[O-]	mol9201	O=C(O)CN(CC(=O)O)[N+](=O)[O-]
5.35	IUPAC digitized pKa	-1	-2	O=C([O-])CCC([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9202	O=C(O)CCC([N+](=O)[O-])[N+](=O)[O-]
3.08	IUPAC digitized pKa	0	-1	COC(=O)CC([N+](=O)[O-])[N+](=O)[O-]	COC(=O)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9203	COC(=O)CC([N+](=O)[O-])[N+](=O)[O-]
2.37	IUPAC digitized pKa	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
5.42	IUPAC digitized pKa	-1	-2	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC([C-]([O-])C(=O)O)([N+](=O)[O-])[N+](=O)[O-],CC([C@H]([O-])C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-],CC([C-](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
2.36999988555908	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
5.42000007629395	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
1.37	IUPAC digitized pKa	0	-1	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9205	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
1.36	AttenGpKa training set	0	-1	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9205	CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
14.7	IUPAC digitized pKa	0	-1	O=C1CCCN1	O=C1CCC[N-]1	mol9206	O=C1CCCN1
14.6999998092651	QSARToolbox	0	-1	O=C1CCCN1	O=C1CCC[N-]1	mol9206	O=C1CCCN1
-0.3655	AttenGpKa training set	1	0	[OH+]=C1CCCN1	O=C1CCCN1	mol9206	O=C1CCCN1
8.37	IUPAC digitized pKa	0	-1	CCC(=O)C=NO	CCC(=O)C=N[O-]	mol9207	CCC(=O)C=NO
8.3699999	OCHEM	0	-1	CCC(=O)C=NO	CCC(=O)C=N[O-]	mol9207	CCC(=O)C=NO
8.36999988555908	QSARToolbox	0	-1	CCC(=O)C=NO	CCC(=O)C=N[O-]	mol9207	CCC(=O)C=NO
9.28	IUPAC digitized pKa	0	-1	CC(=O)/C(C)=N/O	CC(=O)/C(C)=N/[O-]	mol9208	CC(=O)/C(C)=N/O
9.51	IUPAC digitized pKa	0	-1	CC(=O)/C(C)=N/O	CC(=O)/C(C)=N/[O-]	mol9208	CC(=O)/C(C)=N/O
9.27	IUPAC digitized pKa	0	-1	CC(=O)/C(C)=N/O	CC(=O)/C(C)=N/[O-]	mol9208	CC(=O)/C(C)=N/O
9.3	IUPAC digitized pKa	0	-1	CC(=O)/C(C)=N/O	CC(=O)/C(C)=N/[O-]	mol9208	CC(=O)/C(C)=N/O
9.5	OCHEM	0	-1	CC(=O)/C(C)=N/O	CC(=O)/C(C)=N/[O-]	mol9208	CC(=O)/C(C)=N/O
8.9	IUPAC digitized pKa	0	-1	C/C=C/C(=O)NO	C/C=C/C(=O)N[O-]	mol9209	C/C=C/C(=O)NO
10.6	IUPAC digitized pKa	0	-1	CN1CC(=O)NC(=O)N1	CN1CC(=O)NC(=O)[N-]1,CN1CC(=O)[N-]C(=O)N1	mol9210	CN1CC(=O)NC(=O)N1
10.6	IUPAC digitized pKa	0	-1	CN1NCC(=O)NC1=O	CN1NCC(=O)[N-]C1=O	mol9211	CN1NCC(=O)NC1=O
11.0	IUPAC digitized pKa	0	-1	CN1C(=O)CNNC1=O	CN1C(=O)CN[N-]C1=O	mol9212	CN1C(=O)CNNC1=O
4.2	IUPAC digitized pKa	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
4.19999980926514	QSARToolbox	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
4.05000019073486	QSARToolbox	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
4.17	AttenGpKa training set	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol9213	CC(Cl)CC(=O)O
9.07	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
9.16	Datawarrior	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
9.1599998	OCHEM	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
9.15999984741211	QSARToolbox	0	-1	CC(=NO)C(=O)CO	CC(=N[O-])C(=O)CO	mol9214	CC(=NO)C(=O)CO
2.98	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.89	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.5	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.4	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.55	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.38	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.65	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.45	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.44	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
3.01	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.6	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.84	IUPAC digitized pKa	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
10.7	IUPAC digitized pKa	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.32	OCHEM	1	0	O=C(O)C[NH2+]CC(=O)O	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	mol9215	O=C(O)CNCC(=O)O
9.42	OCHEM	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.38000011444092	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.11999988555908	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.65000009536743	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.53999996185303	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.89000034332275	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C([O-])C[NH2+]CC(=O)O,O=C(O)CNCC(=O)O	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.39999961853027	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
9.05000019073486	QSARToolbox	-1	-2	O=C([O-])CNCC(=O)O,O=C([O-])C[NH2+]CC(=O)[O-]	O=C([O-])CNCC(=O)[O-]	mol9215	O=C(O)CNCC(=O)O
4.5	IUPAC digitized pKa	0	-1	O=C(O)CCC(=O)NO	O=C(O)CCC(=O)N[O-],O=C([O-])CCC(=O)NO	mol9216	O=C(O)CCC(=O)NO
9.6	IUPAC digitized pKa	-1	-2	O=C(O)CCC(=O)N[O-],O=C([O-])CCC(=O)NO	O=C([O-])CCC(=O)N[O-]	mol9216	O=C(O)CCC(=O)NO
5.75	IUPAC digitized pKa	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.81	IUPAC digitized pKa	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.82	Datawarrior	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.85	OCHEM	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.8200002	OCHEM	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.82000017166138	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
6.0	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.78000020980835	QSARToolbox	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
5.72	AttenGpKa training set	0	-1	CCOC(=O)C[N+](=O)[O-]	CCOC(=O)[CH-][N+](=O)[O-]	mol9217	CCOC(=O)C[N+](=O)[O-]
2.39	IUPAC digitized pKa	0	-1	CC[C@H](O[N+](=O)[O-])C(=O)O	CC[C@H](O[N+](=O)[O-])C(=O)[O-]	mol9218	CCC(O[N+](=O)[O-])C(=O)O
2.39000010490417	QSARToolbox	0	-1	CC[C@H](O[N+](=O)[O-])C(=O)O	CC[C@H](O[N+](=O)[O-])C(=O)[O-]	mol9218	CCC(O[N+](=O)[O-])C(=O)O
4.0	IUPAC digitized pKa	0	-1	CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)NC[C-]([N+](=O)[O-])[N+](=O)[O-],CC(=O)[N-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9219	CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-]
4.49	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.41	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.53	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.42	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.31	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.22	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
2.94	IUPAC digitized pKa	0	-1	C[C@@H](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	C[C-](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],C[C@@H](C[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9221	CC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
8.19	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)n1C	Cc1n[n-]c(=S)n1C	mol9222	Cc1n[nH]c(=S)n1C
1.77	IUPAC digitized pKa	0	-1	CC(C)OC(=S)S	CC(C)OC(=S)[S-]	mol9223	CC(C)OC(=S)S
2.16	IUPAC digitized pKa	0	-1	CC(C)OC(=S)S	CC(C)OC(=S)[S-]	mol9223	CC(C)OC(=S)S
2.44000005722046	QSARToolbox	0	-1	CC(C)OC(=S)S	CC(C)OC(=S)[S-]	mol9223	CC(C)OC(=S)S
1.43	IUPAC digitized pKa	0	-1	CCCOC(=S)S	CCCOC(=S)[S-]	mol9224	CCCOC(=S)S
3.07	IUPAC digitized pKa	0	-1	CCCOC(=S)S	CCCOC(=S)[S-]	mol9224	CCCOC(=S)S
2.22000002861023	QSARToolbox	0	-1	CCCOC(=S)S	CCCOC(=S)[S-]	mol9224	CCCOC(=S)S
7.95	IUPAC digitized pKa	0	-1	CCOC(=O)CS	CCOC(=O)C[S-]	mol659	CCOC(=O)CS
3.712	IUPAC digitized pKa	0	-1	CCSCC(=O)O	CCSCC(=O)[O-]	mol9225	CCSCC(=O)O
3.61	IUPAC digitized pKa	0	-1	CCSCC(=O)O	CCSCC(=O)[O-]	mol9225	CCSCC(=O)O
4.11	IUPAC digitized pKa	0	-1	CCSCC(=O)O	CCSCC(=O)[O-]	mol9225	CCSCC(=O)O
3.74	AttenGpKa training set	0	-1	CCSCC(=O)O	CCSCC(=O)[O-]	mol9225	CCSCC(=O)O
10.05	IUPAC digitized pKa	-1	-2	CC(=N[O-])C(CO)=NO,CC(=NO)C(CO)=N[O-]	CC(=N[O-])C(CO)=N[O-]	mol9226	CC(=NO)C(CO)=NO
10.1	Datawarrior	-1	-2	CC(=N[O-])C(CO)=NO,CC(=NO)C(CO)=N[O-]	CC(=N[O-])C(CO)=N[O-]	mol9226	CC(=NO)C(CO)=NO
12.1	Datawarrior	-2	-3	CC(=N[O-])C(CO)=N[O-]	CC(=N[O-])C([CH-][O-])=NO,CC(=NO)C([CH-][O-])=N[O-],CC(=N[O-])C([CH-]O)=N[O-],CC(=N[O-])C(C[O-])=N[O-]	mol9226	CC(=NO)C(CO)=NO
10.1000003814697	QSARToolbox	-1	-2	CC(=N[O-])C(CO)=NO,CC(=NO)C(CO)=N[O-]	CC(=N[O-])C(CO)=N[O-]	mol9226	CC(=NO)C(CO)=NO
12.1000003814697	QSARToolbox	-2	-3	CC(=N[O-])C(CO)=N[O-]	CC(=N[O-])C([CH-][O-])=NO,CC(=NO)C([CH-][O-])=N[O-],CC(=N[O-])C([CH-]O)=N[O-],CC(=N[O-])C(C[O-])=N[O-]	mol9226	CC(=NO)C(CO)=NO
10.03	IUPAC digitized pKa	0	-1	CC(=O)CS(C)(=O)=O	[CH2-]C(=O)CS(C)(=O)=O,CC(=O)[CH-]S(C)(=O)=O	mol9227	CC(=O)CS(C)(=O)=O
9.89999961853027	QSARToolbox	0	-1	CC(=O)CS(C)(=O)=O	[CH2-]C(=O)CS(C)(=O)=O,CC(=O)[CH-]S(C)(=O)=O	mol9227	CC(=O)CS(C)(=O)=O
5.4	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.55	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.39	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.21	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.08	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
6.75	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.2	Datawarrior	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.1999998	OCHEM	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
6.77	IUPAC digitized pKa	0	-1	CC(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9229	CC(C)C([N+](=O)[O-])[N+](=O)[O-]
6.75	Datawarrior	0	-1	CC(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9229	CC(C)C([N+](=O)[O-])[N+](=O)[O-]
5.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCCO)[N+](=O)[O-]	O=[N+]([O-])[C-](CCCO)[N+](=O)[O-],O=[N+]([O-])C(CCC[O-])[N+](=O)[O-]	mol9231	O=[N+]([O-])C(CCCO)[N+](=O)[O-]
4.15	IUPAC digitized pKa	0	-1	NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],N[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol9232	NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.91	IUPAC digitized pKa	-1	-2	O=C([O-])CCCS(=O)(=O)O,O=C(O)CCCS(=O)(=O)[O-]	O=C([O-])CCCS(=O)(=O)[O-]	mol9233	O=C(O)CCCS(=O)(=O)O
2.44	IUPAC digitized pKa	0	-1	CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	CCN(C[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9234	CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3.45	IUPAC digitized pKa	0	-1	CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	CN(CC[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9235	CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
12.45	IUPAC digitized pKa	0	-1	CCC(C)=NO	CCC(C)=N[O-]	mol9236	CCC(C)=NO
12.3999996185303	QSARToolbox	0	-1	CCC(C)=NO	CCC(C)=N[O-]	mol9236	CCC(C)=NO
12.4499998092651	QSARToolbox	0	-1	CCC(C)=NO	CCC(C)=N[O-]	mol9236	CCC(C)=NO
9.5	IUPAC digitized pKa	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
9.48	Datawarrior	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
9.4799995	OCHEM	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
9.47999954223633	QSARToolbox	0	-1	CCCC(=O)NO	CCCC(=O)N[O-]	mol696	CCCC(=O)NO
1.5	IUPAC digitized pKa	1	0	C[S+](C)CC(=O)O	C[S+](C)CC(=O)[O-]	mol9237	C[S+](C)CC(=O)O
2.32	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
9.26	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol9238	CC(O)C(N)C(=O)O
9.03	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol9238	CC(O)C(N)C(=O)O
2.3	IUPAC digitized pKa	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
8.71	IUPAC digitized pKa	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol9238	CC(O)C(N)C(=O)O
2.17000007629395	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.08999991416931	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
2.76999998092651	QSARToolbox	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
9.1	AttenGpKa training set	0	-1	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	C[C@H](O)[C@H](N)C(=O)[O-]	mol9238	CC(O)C(N)C(=O)O
2.09	AttenGpKa training set	1	0	C[C@H](O)[C@H]([NH3+])C(=O)O	C[C@H](O)[C@H]([NH3+])C(=O)[O-],C[C@H](O)[C@H](N)C(=O)O	mol9238	CC(O)C(N)C(=O)O
3.8	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](O)CC(=O)O	NC[C@@H](O)CC(=O)O,[NH3+]C[C@@H](O)CC(=O)[O-]	mol9239	NCC(O)CC(=O)O
3.79999995231628	QSARToolbox	1	0	[NH3+]C[C@@H](O)CC(=O)O	NC[C@@H](O)CC(=O)O,[NH3+]C[C@@H](O)CC(=O)[O-]	mol9239	NCC(O)CC(=O)O
3.93	IUPAC digitized pKa	1	0	[NH3+]CCCC([N+](=O)[O-])[N+](=O)[O-]	NCCCC([N+](=O)[O-])[N+](=O)[O-]	mol9240	NCCCC([N+](=O)[O-])[N+](=O)[O-]
1.2	IUPAC digitized pKa	0	-1	CCCC(=O)OP(=O)(O)O	CCCC(=O)OP(=O)([O-])O	mol9241	CCCC(=O)OP(=O)(O)O
5.1	IUPAC digitized pKa	-1	-2	CCCC(=O)OP(=O)([O-])O	CCCC(=O)OP(=O)([O-])[O-]	mol9241	CCCC(=O)OP(=O)(O)O
2.91	IUPAC digitized pKa	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
2.79	IUPAC digitized pKa	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
3.1	Datawarrior	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
3.0999999	OCHEM	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
3.09999990463257	QSARToolbox	0	-1	CC(C)NC(=S)S	CC(C)NC(=S)[S-]	mol9242	CC(C)NC(=S)S
3.1	IUPAC digitized pKa	0	-1	CCCNC(=S)S	CCCNC(=S)[S-]	mol9243	CCCNC(=S)S
9.38	IUPAC digitized pKa	0	-1	CCOCCS	CCOCC[S-]	mol448	CCOCCS
9.35	OCHEM	0	-1	CCOCCS	CCOCC[S-]	mol448	CCOCCS
9.38000011444092	QSARToolbox	0	-1	CCOCCS	CCOCC[S-]	mol448	CCOCCS
7.1	IUPAC digitized pKa	1	0	C[NH+](C)CC(=O)NO	C[NH+](C)CC(=O)N[O-],CN(C)CC(=O)NO	mol9244	CN(C)CC(=O)NO
7.09999990463257	QSARToolbox	1	0	C[NH+](C)CC(=O)NO	C[NH+](C)CC(=O)N[O-],CN(C)CC(=O)NO	mol9244	CN(C)CC(=O)NO
2.11	IUPAC digitized pKa	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
2.2	Datawarrior	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
2.10999989509583	QSARToolbox	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
2.09999990463257	QSARToolbox	0	-1	CCCC[S@@](=O)O	CCCC[S@@](=O)[O-]	mol9245	CCCCS(=O)O
8.3	IUPAC digitized pKa	0	-1	O[C@@H](CS)[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)CS	mol9246	OC(CS)C(O)CS
9.5	IUPAC digitized pKa	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol9246	OC(CS)C(O)CS
9.0	QSARToolbox	0	-1	O[C@@H](CS)[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)CS	mol9246	OC(CS)C(O)CS
9.78999996185303	QSARToolbox	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol9246	OC(CS)C(O)CS
9.26000022888184	QSARToolbox	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol9246	OC(CS)C(O)CS
3.1	IUPAC digitized pKa	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.22	Datawarrior	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.15000009536743	QSARToolbox	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
3.28999996185303	QSARToolbox	0	-1	CCP(=O)(O)CC	CCP(=O)([O-])CC	mol9247	CCP(=O)(O)CC
2.38	IUPAC digitized pKa	0	-1	CCCO[P@](C)(=O)O	CCCO[P@](C)(=O)[O-]	mol9248	CCCOP(C)(=O)O
2.22	AttenGpKa training set	0	-1	CCCO[P@](C)(=O)O	CCCO[P@](C)(=O)[O-]	mol9248	CCCOP(C)(=O)O
4.76	IUPAC digitized pKa	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
3.01	Datawarrior	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
4.53	OCHEM	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
8.6	OCHEM	-1	-2	CCCC[As](=O)([O-])O	CCCC[As](=O)([O-])[O-]	mol9249	CCCC[As](=O)(O)O
4.23000001907349	QSARToolbox	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
8.88000011444092	QSARToolbox	-1	-2	CCCC[As](=O)([O-])O	CCCC[As](=O)([O-])[O-]	mol9249	CCCC[As](=O)(O)O
8.90999984741211	QSARToolbox	-1	-2	CCCC[As](=O)([O-])O	CCCC[As](=O)([O-])[O-]	mol9249	CCCC[As](=O)(O)O
4.13000011444092	QSARToolbox	0	-1	CCCC[As](=O)(O)O	CCCC[As](=O)([O-])O	mol9249	CCCC[As](=O)(O)O
4.79	IUPAC digitized pKa	0	-1	CC(C)C[As](=O)(O)O	CC(C)C[As](=O)([O-])O	mol9250	CC(C)C[As](=O)(O)O
8.18	IUPAC digitized pKa	-1	-2	CC(C)C[As](=O)([O-])O	CC(C)C[As](=O)([O-])[O-]	mol9250	CC(C)C[As](=O)(O)O
1.89	IUPAC digitized pKa	0	-1	CCCCOP(=O)(O)O	CCCCOP(=O)([O-])O	mol9251	CCCCOP(=O)(O)O
6.84	IUPAC digitized pKa	-1	-2	CCCCOP(=O)([O-])O	CCCCOP(=O)([O-])[O-]	mol9251	CCCCOP(=O)(O)O
1.62000000476837	QSARToolbox	0	-1	CCCCOP(=O)(O)O	CCCCOP(=O)([O-])O	mol9251	CCCCOP(=O)(O)O
1.8	AttenGpKa training set	0	-1	CCCCOP(=O)(O)O	CCCCOP(=O)([O-])O	mol9251	CCCCOP(=O)(O)O
1.39	IUPAC digitized pKa	0	-1	CCOP(=O)(O)OCC	CCOP(=O)([O-])OCC	mol9252	CCOP(=O)(O)OCC
0.73	IUPAC digitized pKa	0	-1	CCOP(=O)(O)OCC	CCOP(=O)([O-])OCC	mol9252	CCOP(=O)(O)OCC
0.709999978542328	QSARToolbox	0	-1	CCOP(=O)(O)OCC	CCOP(=O)([O-])OCC	mol9252	CCOP(=O)(O)OCC
8.19	IUPAC digitized pKa	1	0	CC[C@H](S)C[NH3+]	CC[C@H]([S-])C[NH3+],CC[C@H](S)CN	mol9253	CCC(S)CN
10.91	IUPAC digitized pKa	0	-1	CC[C@H]([S-])C[NH3+],CC[C@H](S)CN	CC[C@H]([S-])CN	mol9253	CCC(S)CN
8.07	IUPAC digitized pKa	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
10.77	IUPAC digitized pKa	0	-1	CC(C)(S)CN,CC(C)([S-])C[NH3+]	CC(C)([S-])CN	mol9254	CC(C)(S)CN
11.0	Datawarrior	0	-1	CC(C)(S)CN,CC(C)([S-])C[NH3+]	CC(C)([S-])CN	mol9254	CC(C)(S)CN
8.48	Datawarrior	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
8.4799995	OCHEM	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
8.47999954223633	QSARToolbox	1	0	CC(C)(S)C[NH3+]	CC(C)(S)CN,CC(C)([S-])C[NH3+]	mol9254	CC(C)(S)CN
0.98	IUPAC digitized pKa	0	-1	CCP(=S)(S)CC	""	mol9255	CCP(=S)(S)CC
1.71	OCHEM	0	-1	CCP(=S)(S)CC	""	mol9255	CCP(=S)(S)CC
2.7	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
7.54	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	O=P([O-])([O-])CCCCP(=O)([O-])O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
8.38	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCCP(=O)([O-])O	O=P([O-])([O-])CCCCP(=O)([O-])[O-]	mol9256	O=P(O)(O)CCCCP(=O)(O)O
1.7	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
3.19	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
7.78	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	O=P([O-])([O-])CCCCP(=O)([O-])O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
8.58	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCCP(=O)([O-])O	O=P([O-])([O-])CCCCP(=O)([O-])[O-]	mol9256	O=P(O)(O)CCCCP(=O)(O)O
2.70000004768372	QSARToolbox	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
2.0	AttenGpKa training set	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
2.75	AttenGpKa training set	0	-1	O=P(O)(O)CCCCP(=O)(O)O	O=P([O-])(O)CCCCP(=O)(O)O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
8.38	AttenGpKa training set	-2	-3	O=P([O-])(O)CCCCP(=O)([O-])O,O=P([O-])([O-])CCCCP(=O)(O)O	O=P([O-])([O-])CCCCP(=O)([O-])O	mol9256	O=P(O)(O)CCCCP(=O)(O)O
3.9	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F	O=[N+]([O-])C(F)(F)C([O-])(C(F)(F)F)C(F)(F)F	mol9258	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F
3.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F	O=[N+]([O-])C(F)(F)C([O-])(C(F)(F)F)C(F)(F)F	mol9258	O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F
7.43	IUPAC digitized pKa	0	-1	O=c1cc(Cl)[nH]cn1	O=c1cc(Cl)[n-]cn1	mol9260	O=c1cc(Cl)[nH]cn1
7.95	IUPAC digitized pKa	0	-1	O=c1[nH]cc(Cl)c(=O)[nH]1	O=c1[n-]cc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)c[nH]1	mol9261	O=c1[nH]cc(Cl)c(=O)[nH]1
8.0	QSARToolbox	0	-1	O=c1[nH]cc(Cl)c(=O)[nH]1	O=c1[n-]cc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)c[nH]1	mol9261	O=c1[nH]cc(Cl)c(=O)[nH]1
7.92	AttenGpKa training set	0	-1	O=c1[nH]cc(Cl)c(=O)[nH]1	O=c1[n-]cc(Cl)c(=O)[nH]1,O=c1[n-]c(=O)c(Cl)c[nH]1	mol9261	O=c1[nH]cc(Cl)c(=O)[nH]1
8.25	IUPAC digitized pKa	0	-1	O=c1[nH]cc(I)c(=O)[nH]1	O=c1[n-]cc(I)c(=O)[nH]1,O=c1[n-]c(=O)c(I)c[nH]1	mol9262	O=c1[nH]cc(I)c(=O)[nH]1
8.13000011444092	QSARToolbox	0	-1	O=c1[nH]cc(I)c(=O)[nH]1	O=c1[n-]cc(I)c(=O)[nH]1,O=c1[n-]c(=O)c(I)c[nH]1	mol9262	O=c1[nH]cc(I)c(=O)[nH]1
8.13	AttenGpKa training set	0	-1	O=c1[nH]cc(I)c(=O)[nH]1	O=c1[n-]cc(I)c(=O)[nH]1,O=c1[n-]c(=O)c(I)c[nH]1	mol9262	O=c1[nH]cc(I)c(=O)[nH]1
8.0	IUPAC digitized pKa	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
8.04	IUPAC digitized pKa	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
8.02	OCHEM	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
10.9300003051758	QSARToolbox	-1	-2	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	O=c1[n-]cc(F)c(=O)[n-]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
7.84000015258789	QSARToolbox	0	-1	O=c1[nH]cc(F)c(=O)[nH]1	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
13.0	AttenGpKa training set	-1	-2	O=c1[n-]c(=O)c(F)c[nH]1,O=c1[n-]cc(F)c(=O)[nH]1	O=c1[n-]cc(F)c(=O)[n-]1	mol9263	O=c1[nH]cc(F)c(=O)[nH]1
7.96	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.74	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.52	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
12.7	Datawarrior	-1	-2	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	[O-]c1ccnc([S-])n1	mol7466	Oc1ccnc(S)n1
7.75	Datawarrior	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
8.27999973297119	QSARToolbox	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
-6.6399998664856	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
-4.15999984741211	QSARToolbox	2	1	Oc1cc[nH+]c(S)[nH+]1	Oc1ccnc(S)[nH+]1,Oc1cc[nH+]c(S)n1	mol7466	Oc1ccnc(S)n1
7.65000009536743	QSARToolbox	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.46	AttenGpKa training set	0	-1	[O-]c1cc[nH+]c(S)n1,Oc1ccnc(S)n1	Oc1ccnc([S-])n1,[O-]c1ccnc(S)n1	mol7466	Oc1ccnc(S)n1
7.26	IUPAC digitized pKa	-1	-2	O=c1cc(S(=O)(=O)O)[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[nH]1,O=c1cc(S(=O)(=O)O)[n-]c(=O)[nH]1	O=c1cc(S(=O)(=O)O)[n-]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[n-]c(=O)[nH]1	mol9266	O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1
7.2600002	OCHEM	-1	-2	O=c1cc(S(=O)(=O)O)[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[nH]1,O=c1cc(S(=O)(=O)O)[n-]c(=O)[nH]1	O=c1cc(S(=O)(=O)O)[n-]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[nH]c(=O)[n-]1,O=c1cc(S(=O)(=O)[O-])[n-]c(=O)[nH]1	mol9266	O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1
6.25	IUPAC digitized pKa	0	-1	Cn1ncc(=S)[nH]c1=O	Cn1ncc(=S)[n-]c1=O	mol9267	Cn1ncc(=S)[nH]c1=O
8.57	IUPAC digitized pKa	0	-1	Cn1c(=S)cn[nH]c1=O	Cn1c(=S)cn[n-]c1=O	mol9268	Cn1c(=S)cn[nH]c1=O
9.18	IUPAC digitized pKa	0	-1	CSc1cn[nH]c(=O)n1	CSc1cn[n-]c(=O)n1	mol9269	CSc1cn[nH]c(=O)n1
6.24	IUPAC digitized pKa	0	-1	Cn1ncc(=O)[nH]c1=S	Cn1ncc(=O)[n-]c1=S	mol9270	Cn1ncc(=O)[nH]c1=S
8.12	IUPAC digitized pKa	0	-1	Cn1c(=O)cn[nH]c1=S	Cn1c(=O)cn[n-]c1=S	mol9271	Cn1c(=O)cn[nH]c1=S
6.47	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)[nH]c1=O	Cc1n[nH]c(=S)[n-]c1=O,Cc1n[n-]c(=S)[nH]c1=O	mol9272	Cc1n[nH]c(=S)[nH]c1=O
6.39	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=S)[nH]c1=O	Cc1n[nH]c(=S)[n-]c1=O,Cc1n[n-]c(=S)[nH]c1=O	mol9272	Cc1n[nH]c(=S)[nH]c1=O
-1.17	IUPAC digitized pKa	1	0	CSc1[nH]ncc(=O)[nH+]1,CSc1nc(=O)c[nH+][nH]1	CSc1nc(=O)cn[nH]1	mol9273	CSc1nc(=O)cn[nH]1
5.92	IUPAC digitized pKa	0	-1	CSc1nc(=O)cn[nH]1	CSc1nc(=O)cn[n-]1	mol9273	CSc1nc(=O)cn[nH]1
5.94	IUPAC digitized pKa	0	-1	CSc1nc(=O)cn[nH]1	CSc1nc(=O)cn[n-]1	mol9273	CSc1nc(=O)cn[nH]1
3.32	IUPAC digitized pKa	0	-1	O=C1N[C@@H](C(=O)O)CS1	O=C1N[C@@H](C(=O)[O-])CS1	mol9276	O=C1NC(C(=O)O)CS1
5.43	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	NS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1,NS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,[NH-]S(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	mol9277	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
5.42999982833862	QSARToolbox	0	-1	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	NS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1,NS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,[NH-]S(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	mol9277	NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
6.89	IUPAC digitized pKa	0	-1	CCc1nc(=O)s[nH]1	CCc1nc(=O)s[n-]1	mol9278	CCc1nc(=O)s[nH]1
6.8899999	OCHEM	0	-1	CCc1nc(=O)s[nH]1	CCc1nc(=O)s[n-]1	mol9278	CCc1nc(=O)s[nH]1
8.8	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)CCl	CC(=N[O-])C(=O)CCl	mol9279	CC(=NO)C(=O)CCl
8.80000019073486	QSARToolbox	0	-1	CC(=NO)C(=O)CCl	CC(=N[O-])C(=O)CCl	mol9279	CC(=NO)C(=O)CCl
8.75	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)CBr	CC(=N[O-])C(=O)CBr	mol9280	CC(=NO)C(=O)CBr
8.78	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)CI	CC(=N[O-])C(=O)CI	mol9281	CC(=NO)C(=O)CI
8.69999980926514	QSARToolbox	0	-1	CC(=NO)C(=O)CI	CC(=N[O-])C(=O)CI	mol9281	CC(=NO)C(=O)CI
2.03	IUPAC digitized pKa	1	0	NC1=[NH+][C@@H](C(=O)O)CS1	NC1=[NH+][C@@H](C(=O)[O-])CS1,NC1=N[C@@H](C(=O)O)CS1	mol9282	NC1=NC(C(=O)O)CS1
8.48	IUPAC digitized pKa	0	-1	NC1=[NH+][C@@H](C(=O)[O-])CS1,NC1=N[C@@H](C(=O)O)CS1	NC1=N[C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1
2.93	IUPAC digitized pKa	1	0	NC1=[NH+][C@@H](C(=O)O)CS1	NC1=[NH+][C@@H](C(=O)[O-])CS1,NC1=N[C@@H](C(=O)O)CS1	mol9282	NC1=NC(C(=O)O)CS1
8.36	IUPAC digitized pKa	0	-1	NC1=[NH+][C@@H](C(=O)[O-])CS1,NC1=N[C@@H](C(=O)O)CS1	NC1=N[C@@H](C(=O)[O-])CS1	mol9282	NC1=NC(C(=O)O)CS1
4.16	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](Cl)[N+](=O)[O-]	CCOC(=O)[C-](Cl)[N+](=O)[O-]	mol9283	CCOC(=O)C(Cl)[N+](=O)[O-]
6.28	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](F)[N+](=O)[O-]	CCOC(=O)[C-](F)[N+](=O)[O-]	mol9284	CCOC(=O)C(F)[N+](=O)[O-]
2.32	IUPAC digitized pKa	0	-1	C[C@](Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	C[C@](Cl)(C[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9285	CC(Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3.19	IUPAC digitized pKa	0	-1	CSC(=S)NCC(=O)O	CSC(=S)NCC(=O)[O-]	mol9286	CSC(=S)NCC(=O)O
3.1900001	OCHEM	0	-1	CSC(=S)NCC(=O)O	CSC(=S)NCC(=O)[O-]	mol9286	CSC(=S)NCC(=O)O
3.19000005722046	QSARToolbox	0	-1	CSC(=S)NCC(=O)O	CSC(=S)NCC(=O)[O-]	mol9286	CSC(=S)NCC(=O)O
9.92	IUPAC digitized pKa	0	-1	CC(=O)NCCS	CC(=O)NCC[S-]	mol2001	CC(=O)NCCS
9.5	Datawarrior	0	-1	CC(=O)NCCS	CC(=O)NCC[S-]	mol2001	CC(=O)NCCS
2.54	IUPAC digitized pKa	0	-1	CCP(O)(=S)CC	""	mol9287	CCP(O)(=S)CC
2.8	OCHEM	0	-1	CCP(O)(=S)CC	""	mol9287	CCP(O)(=S)CC
2.02	IUPAC digitized pKa	0	-1	CC(C)S[P@](C)(=O)O	[CH2-][P@@](=O)(O)SC(C)C	mol9290	CC(C)SP(C)(=O)O
2.01999998092651	QSARToolbox	0	-1	CC(C)S[P@](C)(=O)O	[CH2-][P@@](=O)(O)SC(C)C	mol9290	CC(C)SP(C)(=O)O
2.03	IUPAC digitized pKa	0	-1	CCCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCCC	mol9292	CCCSP(C)(=O)O
3.38000011444092	QSARToolbox	0	-1	CCCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCCC	mol9292	CCCSP(C)(=O)O
2.02999997138977	QSARToolbox	0	-1	CCCS[P@@](C)(=O)O	[CH2-][P@](=O)(O)SCCC	mol9292	CCCSP(C)(=O)O
1.0	IUPAC digitized pKa	0	-1	CCCCSP(=O)(O)O	""	mol9294	CCCCSP(=O)(O)O
5.5	IUPAC digitized pKa	-1	-2	""	""	mol9294	CCCCSP(=O)(O)O
1.73	IUPAC digitized pKa	-1	-2	O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])O)CP(=O)(O)O,O=C([O-])CN(CP(=O)(O)O)CP(=O)(O)O,O=C(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)(O)O	O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])CN(CP(=O)([O-])O)CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O	mol9297	O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
2.0	IUPAC digitized pKa	-1	-2	O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])O)CP(=O)(O)O,O=C([O-])CN(CP(=O)(O)O)CP(=O)(O)O,O=C(O)C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)(O)O	O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])CN(CP(=O)([O-])O)CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O	mol9297	O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
5.01	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])CN(CP(=O)([O-])O)CP(=O)(O)O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O	O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=C([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])O	mol9297	O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
6.37	IUPAC digitized pKa	-3	-4	O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,O=C(O)C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)(O)O,O=C([O-])CN(CP(=O)([O-])O)CP(=O)([O-])O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])O	O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	mol9297	O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
10.8	IUPAC digitized pKa	-4	-5	O=C([O-])C[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=C(O)CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	mol9297	O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
0.89	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
3.06	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
0.6	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
1.8	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
1.906666667	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c1=O	mol9299	O=c1c(O)c(O)c(=O)c1=O
0.24	IUPAC digitized pKa	0	-1	Cc1c(O)c(=O)c1=O	Cc1c([O-])c(=O)c1=O	mol9300	Cc1c(O)c(=O)c1=O
3.75	IUPAC digitized pKa	0	-1	C#C/C=C/C(=O)O	C#C/C=C/C(=O)[O-]	mol9302	C#C/C=C/C(=O)O
3.16	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.2	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.22	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.24	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.224	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.272	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.321	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.18	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
-0.53	Datawarrior	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.1800001	OCHEM	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
-0.52999997	OCHEM	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccco1	O=C([O-])c1ccco1	mol5681	O=C(O)c1ccco1
7.99	IUPAC digitized pKa	0	-1	O=c1ccocc1O	O=c1ccocc1[O-]	mol9303	O=c1ccocc1O
7.91	IUPAC digitized pKa	0	-1	O=c1ccocc1O	O=c1ccocc1[O-]	mol9303	O=c1ccocc1O
7.68	IUPAC digitized pKa	0	-1	O=c1c(O)cocc1O	O=c1c([O-])cocc1O	mol9304	O=c1c(O)cocc1O
10.54	IUPAC digitized pKa	-1	-2	O=c1c([O-])cocc1O	O=c1c([O-])cocc1[O-]	mol9304	O=c1c(O)cocc1O
9.14	IUPAC digitized pKa	0	-1	O=C1CCC=C1O	O=C1CCC=C1[O-],O=C1C[CH-]C=C1O,O=C1[CH-]CC=C1O	mol9305	O=C1CCC=C1O
9.55	IUPAC digitized pKa	0	-1	OCc1ccco1	[O-]Cc1ccco1,O[CH-]c1ccco1	mol9306	OCc1ccco1
2.61	IUPAC digitized pKa	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
2.6	Datawarrior	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
2.5999999	OCHEM	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
2.59999990463257	QSARToolbox	0	-1	CCC#CC(=O)O	CCC#CC(=O)[O-]	mol9307	CCC#CC(=O)O
3.59	IUPAC digitized pKa	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
3.6	Datawarrior	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
3.5999999	OCHEM	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC#CCC(=O)O	CC#CCC(=O)[O-]	mol9308	CC#CCC(=O)O
4.2	IUPAC digitized pKa	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
4.1999998	OCHEM	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
4.19999980926514	QSARToolbox	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
4.21	AttenGpKa training set	0	-1	C#CCCC(=O)O	C#CCCC(=O)[O-]	mol9309	C#CCCC(=O)O
7.77	IUPAC digitized pKa	0	-1	CC1=C(O)C(=O)OC1	CC1=C([O-])C(=O)OC1	mol9310	CC1=C(O)C(=O)OC1
3.24	IUPAC digitized pKa	0	-1	CC(=O)/C=C/C(=O)O	CC(=O)/C=C/C(=O)[O-]	mol9312	CC(=O)/C=C/C(=O)O
3.629	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
4.998	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.61	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.08	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.68	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.14	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
4.05	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.4	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.95	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.54	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.92	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.73	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.87	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
5.82	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.84999990463257	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.44999980926514	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.5	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.95000004768372	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.505	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.875	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
2.2	IUPAC digitized pKa	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
5.6	IUPAC digitized pKa	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.8	IUPAC digitized pKa	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
6.1	IUPAC digitized pKa	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.55	IUPAC digitized pKa	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
6.3	IUPAC digitized pKa	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.95000004768372	QSARToolbox	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.28999996185303	QSARToolbox	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
5.98000001907349	QSARToolbox	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
6.15000009536743	QSARToolbox	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
6.115	AttenGpKa training set	-1	-2	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	C/C(=C/C(=O)[O-])C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
2.375	AttenGpKa training set	0	-1	C/C(=C/C(=O)O)C(=O)O	C/C(=C/C(=O)[O-])C(=O)O,C/C(=C/C(=O)O)C(=O)[O-]	mol9314	C/C(=C/C(=O)O)C(=O)O
3.56	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.65	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.32999992370605	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.46999979019165	QSARToolbox	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
6.56	AttenGpKa training set	-1	-2	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.445	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H]1C(=O)O	O=C(O)[C@H]1C[C@H]1C(=O)[O-]	mol9315	O=C(O)[C@H]1C[C@H]1C(=O)O
3.8	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
5.08	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
5.13000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
5.105	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
3.725	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol9316	O=C(O)[C@@H]1C[C@H]1C(=O)O
3.75	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCOC1=O	O=C([O-])[C@@H]1CCOC1=O	mol9317	O=C(O)C1CCOC1=O
3.25	IUPAC digitized pKa	1	0	Cn1c[nH+]c2nn[nH]c2c1=N,Cn1cnc2n[nH+][nH]c2c1=N,Cn1cnc2nn[nH]c2c1=[NH2+],Cn1cnc2[nH+]n[nH]c2c1=N	Cn1cnc2nn[nH]c2c1=N	mol9318	Cn1cnc2nn[nH]c2c1=N
9.12	IUPAC digitized pKa	0	-1	Cn1cnc2nn[nH]c2c1=N	Cn1cnc2nn[n-]c2c1=N,Cn1cnc2nn[nH]c2c1=[N-]	mol9318	Cn1cnc2nn[nH]c2c1=N
5.12	IUPAC digitized pKa	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.1199999	OCHEM	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.13	OCHEM	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.11999988555908	QSARToolbox	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.1399998664856	QSARToolbox	0	-1	CC(C)=CC(=O)O	CC(C)=CC(=O)[O-]	mol9319	CC(C)=CC(=O)O
5.02	IUPAC digitized pKa	0	-1	C[C@H]1C[C@H]1C(=O)O	C[C@H]1C[C@H]1C(=O)[O-]	mol9320	C[C@H]1C[C@H]1C(=O)O
5.03000020980835	QSARToolbox	0	-1	C[C@H]1C[C@H]1C(=O)O	C[C@H]1C[C@H]1C(=O)[O-]	mol9320	C[C@H]1C[C@H]1C(=O)O
5.0	IUPAC digitized pKa	0	-1	C[C@@H]1C[C@H]1C(=O)O	C[C@@H]1C[C@H]1C(=O)[O-]	mol9321	C[C@@H]1C[C@H]1C(=O)O
4.98	AttenGpKa training set	0	-1	C[C@@H]1C[C@H]1C(=O)O	C[C@@H]1C[C@H]1C(=O)[O-]	mol9321	C[C@@H]1C[C@H]1C(=O)O
4.7	IUPAC digitized pKa	0	-1	CC/C=C\C(=O)O	CC/C=C\C(=O)[O-]	mol9322	CC/C=C\C(=O)O
4.74	IUPAC digitized pKa	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
4.69	Datawarrior	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
4.7	OCHEM	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
4.69000005722046	QSARToolbox	0	-1	CC/C=C/C(=O)O	CC/C=C/C(=O)[O-]	mol9323	CC/C=C/C(=O)O
5.02	IUPAC digitized pKa	0	-1	C[C@H](C=O)CC(=O)O	C[C@H](C=O)CC(=O)[O-]	mol9324	CC(C=O)CC(=O)O
10.72	IUPAC digitized pKa	0	-1	COC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OC,COC(=O)[CH-]C(C)=O	mol9325	COC(=O)CC(C)=O
10.6	Datawarrior	0	-1	COC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OC,COC(=O)[CH-]C(C)=O	mol9325	COC(=O)CC(C)=O
10.6000003814697	QSARToolbox	0	-1	COC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OC,COC(=O)[CH-]C(C)=O	mol9325	COC(=O)CC(C)=O
4.6	IUPAC digitized pKa	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.63	Datawarrior	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.64	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.59	OCHEM	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.6300001	OCHEM	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.63000011444092	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
4.61	AttenGpKa training set	0	-1	CC(=O)CCC(=O)O	CC(=O)CCC(=O)[O-]	mol1860	CC(=O)CCC(=O)O
3.23	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.25	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.31	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.45	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.9	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.4	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)O	CCOC(=O)CC(=O)[O-]	mol9326	CCOC(=O)CC(=O)O
3.88	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.35	IUPAC digitized pKa	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.0	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.79	IUPAC digitized pKa	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
5.6399998664856	QSARToolbox	-1	-2	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	C[C@@H](CC(=O)[O-])C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
3.91000008583069	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.13000011444092	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol9327	CC(CC(=O)O)C(=O)O
4.35	IUPAC digitized pKa	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.4	IUPAC digitized pKa	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.3	IUPAC digitized pKa	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.65	IUPAC digitized pKa	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.42	IUPAC digitized pKa	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.44	IUPAC digitized pKa	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.14	IUPAC digitized pKa	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.01	IUPAC digitized pKa	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.09	IUPAC digitized pKa	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.84	IUPAC digitized pKa	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.34	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
3.77	OCHEM	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.41	OCHEM	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.64	OCHEM	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.71	OCHEM	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.42000007629395	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.32000017166138	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.40999984741211	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.3600001335144	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.30999994277954	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
5.5	QSARToolbox	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
4.383333333	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)O	O=C([O-])CCCC(=O)O	mol747	O=C(O)CCCC(=O)O
5.446666667	AttenGpKa training set	-1	-2	O=C([O-])CCCC(=O)O	O=C([O-])CCCC(=O)[O-]	mol747	O=C(O)CCCC(=O)O
5.44	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
3.03	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
5.73	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
3.06	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
5.8	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
3.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.17	OCHEM	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
6.06	OCHEM	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
3.5	OCHEM	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
5.43	OCHEM	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
3.15000009536743	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.17000007629395	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
6.05999994277954	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
4.49	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.935	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
2.96	IUPAC digitized pKa	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.81	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
3.46	IUPAC digitized pKa	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
6.28	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
2.99	IUPAC digitized pKa	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.83	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
2.9	OCHEM	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
3.3	OCHEM	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.5	OCHEM	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
2.96000003814697	QSARToolbox	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
2.99000000953674	QSARToolbox	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.82999992370606	QSARToolbox	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
2.913333333	AttenGpKa training set	0	-1	CCC(C(=O)O)C(=O)O	CCC(C(=O)[O-])C(=O)O	mol9328	CCC(C(=O)O)C(=O)O
5.62	AttenGpKa training set	-1	-2	CCC(C(=O)[O-])C(=O)O	CCC(C(=O)[O-])C(=O)[O-]	mol9328	CCC(C(=O)O)C(=O)O
3.03	IUPAC digitized pKa	0	-1	C[C@@H](OCC(=O)O)C(=O)O	C[C@@H](OCC(=O)O)C(=O)[O-],C[C@@H](OCC(=O)[O-])C(=O)O	mol9329	CC(OCC(=O)O)C(=O)O
4.58	IUPAC digitized pKa	-1	-2	C[C@@H](OCC(=O)O)C(=O)[O-],C[C@@H](OCC(=O)[O-])C(=O)O	C[C@@H](OCC(=O)[O-])C(=O)[O-]	mol9329	CC(OCC(=O)O)C(=O)O
3.08	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
4.21	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)[O-]	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
3.29	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
4.52	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)[O-]	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
3.07	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
3.94	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)[O-]	mol9330	O=C(O)C(O)C(O)C(O)C(=O)O
4.761	IUPAC digitized pKa	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.81	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.785	OCHEM	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.76000022888184	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.80000019073486	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.80999994277954	QSARToolbox	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol9331	CCC(C)C(=O)O
4.763	IUPAC digitized pKa	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.861	IUPAC digitized pKa	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.8	IUPAC digitized pKa	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.82	Datawarrior	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.84	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.8200002	OCHEM	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.85	OCHEM	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.815	OCHEM	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.84000015258789	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.82999992370606	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
6.40000009536743	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.80999994277954	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.8600001335144	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.82000017166138	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.94000005722046	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
4.86	AttenGpKa training set	0	-1	CCCCC(=O)O	CCCCC(=O)[O-]	mol1882	CCCCC(=O)O
5.04	IUPAC digitized pKa	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.032	IUPAC digitized pKa	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.03	IUPAC digitized pKa	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.031	OCHEM	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.036	OCHEM	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.03000020980835	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.19999980926514	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.40000009536743	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.32000017166138	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.05999994277954	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.1399998664856	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.05000019073486	QSARToolbox	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
5.071	AttenGpKa training set	0	-1	CC(C)(C)C(=O)O	CC(C)(C)C(=O)[O-]	mol1379	CC(C)(C)C(=O)O
3.73	IUPAC digitized pKa	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.86	OCHEM	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.73000001907349	QSARToolbox	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.99000000953674	QSARToolbox	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.91	AttenGpKa training set	0	-1	CC[C@](C)(O)C(=O)O	CC[C@](C)(O)C(=O)[O-]	mol9332	CCC(C)(O)C(=O)O
3.59	IUPAC digitized pKa	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-]	mol9333	CCCC(O)C(=O)O
3.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-]	mol9333	CCCC(O)C(=O)O
3.58999991416931	QSARToolbox	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-]	mol9333	CCCC(O)C(=O)O
4.39	IUPAC digitized pKa	0	-1	CC(CO)(CO)C(=O)O	CC(CO)(CO)C(=O)[O-]	mol9334	CC(CO)(CO)C(=O)O
4.61	IUPAC digitized pKa	0	-1	CC(CO)(CO)C(=O)O	CC(CO)(CO)C(=O)[O-]	mol9334	CC(CO)(CO)C(=O)O
12.98	IUPAC digitized pKa	0	-1	O=CC[C@H](O)[C@H](O)CO	O=CC[C@H](O)[C@H](O)C[O-],O=CC[C@H](O)[C@H]([O-])CO,O=CC[C@H]([O-])[C@H](O)CO,O=C[CH-][C@H](O)[C@H](O)CO	mol9335	O=CC[C@H](O)[C@H](O)CO
12.61	IUPAC digitized pKa	0	-1	O=CC[C@H](O)[C@H](O)CO	O=CC[C@H](O)[C@H](O)C[O-],O=CC[C@H](O)[C@H]([O-])CO,O=CC[C@H]([O-])[C@H](O)CO,O=C[CH-][C@H](O)[C@H](O)CO	mol9335	O=CC[C@H](O)[C@H](O)CO
12.67	IUPAC digitized pKa	0	-1	O=CC[C@H](O)[C@H](O)CO	O=CC[C@H](O)[C@H](O)C[O-],O=CC[C@H](O)[C@H]([O-])CO,O=CC[C@H]([O-])[C@H](O)CO,O=C[CH-][C@H](O)[C@H](O)CO	mol9335	O=CC[C@H](O)[C@H](O)CO
12.79	IUPAC digitized pKa	-1	-2	O=C[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9336	O=C[C@@H](O)[C@H](O)[C@H](O)CO
12.34	IUPAC digitized pKa	-1	-2	O=C[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9336	O=C[C@@H](O)[C@H](O)[C@H](O)CO
12.54	IUPAC digitized pKa	-1	-2	O=C[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9336	O=C[C@@H](O)[C@H](O)[C@H](O)CO
12.11	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@H](O)[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)CO	O=C[C@H]([O-])[C@H](O)[C@@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H]([O-])CO,O=C[C-](O)[C@H](O)[C@@H](O)C[O-],O=C[C-](O)[C@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])C[O-],O=C[C@H](O)[C@H]([O-])[C@@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)C[O-]	mol9337	O=C[C@H](O)[C@H](O)[C@@H](O)CO
12.48	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@H](O)[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)CO	O=C[C@H]([O-])[C@H](O)[C@@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H]([O-])CO,O=C[C-](O)[C@H](O)[C@@H](O)C[O-],O=C[C-](O)[C@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])C[O-],O=C[C@H](O)[C@H]([O-])[C@@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)C[O-]	mol9337	O=C[C@H](O)[C@H](O)[C@@H](O)CO
12.22	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)CO	O=C[C@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9338	O=C[C@H](O)[C@H](O)[C@H](O)CO
12.54	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)CO	O=C[C@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9338	O=C[C@H](O)[C@H](O)[C@H](O)CO
12.11	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)CO	O=C[C@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C-](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C-]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@H]([O-])[C@H](O)CO	mol9338	O=C[C@H](O)[C@H](O)[C@H](O)CO
11.8	AttenGpKa training set	0	-1	O=C[C@H](O)[C@H](O)[C@H](O)CO	O=C[C-](O)[C@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)CO	mol9338	O=C[C@H](O)[C@H](O)[C@H](O)CO
12.29	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H]([O-])[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@H](O)C[O-]	mol9339	O=C[C@H](O)[C@@H](O)[C@H](O)CO
12.61	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H]([O-])[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@H](O)C[O-]	mol9339	O=C[C@H](O)[C@@H](O)[C@H](O)CO
12.15	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H]([O-])[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@H](O)C[O-]	mol9339	O=C[C@H](O)[C@@H](O)[C@H](O)CO
14.1	IUPAC digitized pKa	0	-1	OCC(CO)(CO)CO	[O-]CC(CO)(CO)CO	mol708	OCC(CO)(CO)CO
6.59	IUPAC digitized pKa	0	-1	O=c1ncnc2[nH]ncnc1-2	O=c1ncnc2[n-]ncnc1-2	mol9340	O=c1ncnc2[nH]ncnc1-2
4.94	IUPAC digitized pKa	-1	-2	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],O=C(O)c1[n-]c(=O)[nH]c(=O)c1[N+](=O)[O-],O=C(O)c1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	O=C([O-])c1[n-]c(=O)[nH]c(=O)c1[N+](=O)[O-],O=C(O)c1[n-]c(=O)[n-]c(=O)c1[N+](=O)[O-],O=C([O-])c1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	mol9341	O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
-2.8	IUPAC digitized pKa	0	-1	COC(=O)C(C#N)C#N	COC(=O)[C-](C#N)C#N	mol9342	COC(=O)C(C#N)C#N
3.49	IUPAC digitized pKa	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.53	IUPAC digitized pKa	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.55	IUPAC digitized pKa	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.56	IUPAC digitized pKa	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.54	IUPAC digitized pKa	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.46	Datawarrior	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.49000000953674	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.5	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.52999997138977	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.48000001907349	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.47000002861023	QSARToolbox	0	-1	O=C(O)c1cccs1	O=C([O-])c1cccs1	mol9343	O=C(O)c1cccs1
3.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
3.43	Datawarrior	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
3.4300001	OCHEM	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
3.4300000667572	QSARToolbox	0	-1	O=C(O)c1ccc[se]1	O=C([O-])c1ccc[se]1	mol9344	O=C(O)c1ccc[se]1
2.8	IUPAC digitized pKa	0	-1	O=C([O-])c1cc[nH]c(=O)[nH+]1,O=C(O)c1cc[nH]c(=O)n1	O=C([O-])c1cc[nH]c(=O)n1,O=C(O)c1cc[n-]c(=O)n1	mol9345	O=C(O)c1cc[nH]c(=O)n1
8.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc[nH]c(=O)n1,O=C(O)c1cc[n-]c(=O)n1	O=C([O-])c1cc[n-]c(=O)n1	mol9345	O=C(O)c1cc[nH]c(=O)n1
2.07	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.45	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
1.8	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
9.55	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
2.4	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
7.0	QSARToolbox	-1	-2	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
2.8	AttenGpKa training set	0	-1	O=C(O)c1cc(=O)[nH]c(=O)[nH]1	O=C(O)c1cc(=O)[n-]c(=O)[nH]1,O=C([O-])c1cc(=O)[nH]c(=O)[nH]1,O=C(O)c1cc(=O)[nH]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
13.0	AttenGpKa training set	-2	-3	O=C(O)c1cc(=O)[n-]c(=O)[n-]1,O=C([O-])c1cc(=O)[nH]c(=O)[n-]1,O=C([O-])c1cc(=O)[n-]c(=O)[nH]1	O=C([O-])c1cc(=O)[n-]c(=O)[n-]1	mol9346	O=C(O)c1cc(=O)[nH]c(=O)[nH]1
4.16	IUPAC digitized pKa	0	-1	O=C(O)c1c[nH]c(=O)[nH]c1=O	O=C(O)c1c[n-]c(=O)[nH]c1=O,O=C([O-])c1c[nH]c(=O)[nH]c1=O,O=C(O)c1c[nH]c(=O)[n-]c1=O	mol9347	O=C(O)c1c[nH]c(=O)[nH]c1=O
8.89	IUPAC digitized pKa	-1	-2	O=C(O)c1c[n-]c(=O)[nH]c1=O,O=C([O-])c1c[nH]c(=O)[nH]c1=O,O=C(O)c1c[nH]c(=O)[n-]c1=O	O=C(O)c1c[n-]c(=O)[n-]c1=O,O=C([O-])c1c[nH]c(=O)[n-]c1=O,O=C([O-])c1c[n-]c(=O)[nH]c1=O	mol9347	O=C(O)c1c[nH]c(=O)[nH]c1=O
9.01	AttenGpKa training set	-1	-2	O=C(O)c1c[n-]c(=O)[nH]c1=O,O=C([O-])c1c[nH]c(=O)[nH]c1=O,O=C(O)c1c[nH]c(=O)[n-]c1=O	O=C(O)c1c[n-]c(=O)[n-]c1=O,O=C([O-])c1c[nH]c(=O)[n-]c1=O,O=C([O-])c1c[n-]c(=O)[nH]c1=O	mol9347	O=C(O)c1c[nH]c(=O)[nH]c1=O
3.37	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])c[nH]1	O=C(O)c1cc([N+](=O)[O-])c[n-]1,O=C([O-])c1cc([N+](=O)[O-])c[nH]1	mol9348	O=C(O)c1cc([N+](=O)[O-])c[nH]1
3.22	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])[nH]1	O=C(O)c1ccc([N+](=O)[O-])[n-]1,O=C([O-])c1ccc([N+](=O)[O-])[nH]1	mol9349	O=C(O)c1ccc([N+](=O)[O-])[nH]1
6.64	IUPAC digitized pKa	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
11.16	IUPAC digitized pKa	-1	-2	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	S=c1nc2nc[n-]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
6.6399999	OCHEM	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
6.6399998664856	QSARToolbox	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
2.5	AttenGpKa training set	1	0	S=c1[nH]c2c[nH]cnc-2[nH+]1,S=c1nc2[nH+]c[nH]cc-2[nH]1	S=c1nc2nc[nH]cc-2[nH]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
-0.66	IUPAC digitized pKa	1	0	S=c1nc[nH+]c2[nH][nH]cc1-2,S=c1[nH+]cnc2[nH][nH]cc1-2	S=c1ncnc2[nH][nH]cc1-2	mol9352	S=c1ncnc2[nH][nH]cc1-2
8.34	IUPAC digitized pKa	0	-1	S=c1ncnc2[nH][nH]cc1-2	S=c1ncnc2[n-][nH]cc1-2,S=c1ncnc2[nH][n-]cc1-2	mol9352	S=c1ncnc2[nH][nH]cc1-2
11.65	IUPAC digitized pKa	-1	-2	S=c1ncnc2[n-][nH]cc1-2,S=c1ncnc2[nH][n-]cc1-2	S=c1ncnc2[n-][n-]cc1-2	mol9352	S=c1ncnc2[nH][nH]cc1-2
5.4	IUPAC digitized pKa	0	-1	Cc1nn2cn[nH]c2nc1=O	Cc1nn2cn[n-]c2nc1=O	mol9354	Cc1nn2cn[nH]c2nc1=O
11.16	IUPAC digitized pKa	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
10.835	OCHEM	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
10.8999996185303	QSARToolbox	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
10.8000001907349	QSARToolbox	0	-1	ON=Cc1ccco1	[O-]N=Cc1ccco1	mol9355	ON=Cc1ccco1
5.98	IUPAC digitized pKa	0	-1	O=c1ccccn1O	O=c1ccccn1[O-]	mol9356	O=c1ccccn1O
5.9	IUPAC digitized pKa	0	-1	O=c1ccccn1O	O=c1ccccn1[O-]	mol9356	O=c1ccccn1O
5.96999979019165	QSARToolbox	0	-1	O=c1ccccn1O	O=c1ccccn1[O-]	mol9356	O=c1ccccn1O
8.62	IUPAC digitized pKa	0	-1	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	[O-]c1ncccc1O,[O-]c1cccnc1O	mol6465	Oc1cccnc1O
9.26000022888184	QSARToolbox	0	-1	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	[O-]c1ncccc1O,[O-]c1cccnc1O	mol6465	Oc1cccnc1O
11.7200002670288	QSARToolbox	-1	-2	[O-]c1ncccc1O,[O-]c1cccnc1O	[O-]c1cccnc1[O-]	mol6465	Oc1cccnc1O
0.219999998807907	QSARToolbox	1	0	Oc1ccc[nH+]c1O	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	mol6465	Oc1cccnc1O
9.0	QSARToolbox	0	-1	Oc1cccnc1O,[O-]c1ccc[nH+]c1O	[O-]c1ncccc1O,[O-]c1cccnc1O	mol6465	Oc1cccnc1O
8.51	IUPAC digitized pKa	0	-1	O=c1ccc(O)c[nH]1	O=c1ccc([O-])c[nH]1,O=c1ccc(O)c[n-]1	mol9357	O=c1ccc(O)c[nH]1
5.0	IUPAC digitized pKa	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
4.98	Datawarrior	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
4.45	OCHEM	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
5.01000022888184	QSARToolbox	0	-1	O=C(O)c1cc[nH]c1	O=C([O-])c1cc[nH]c1,O=C(O)c1cc[n-]c1	mol9358	O=C(O)c1cc[nH]c1
6.61	IUPAC digitized pKa	0	-1	Nc1nc(O)cnc1C=O,Nc1nc([O-])c[nH+]c1C=O,[NH3+]c1nc([O-])cnc1C=O	Nc1nc([O-])cnc1C=O	mol6776	Nc1nc(O)cnc1C=O
-1.3400000333786	QSARToolbox	1	0	Nc1nc(O)c[nH+]c1C=O,[NH3+]c1nc([O-])c[nH+]c1C=O,Nc1[nH+]c(O)cnc1C=O,[NH3+]c1nc(O)cnc1C=O	Nc1nc(O)cnc1C=O,Nc1nc([O-])c[nH+]c1C=O,[NH3+]c1nc([O-])cnc1C=O	mol6776	Nc1nc(O)cnc1C=O
-1.34	AttenGpKa training set	1	0	Nc1nc(O)c[nH+]c1C=O,[NH3+]c1nc([O-])c[nH+]c1C=O,Nc1[nH+]c(O)cnc1C=O,[NH3+]c1nc(O)cnc1C=O	Nc1nc(O)cnc1C=O,Nc1nc([O-])c[nH+]c1C=O,[NH3+]c1nc([O-])cnc1C=O	mol6776	Nc1nc(O)cnc1C=O
8.1	IUPAC digitized pKa	0	-1	O=C(N[O-])c1c[nH+]ccn1,O=C(NO)c1cnccn1,O=C(N[O-])c1cncc[nH+]1	O=C(N[O-])c1cnccn1	mol9359	O=C(NO)c1cnccn1
7.88	IUPAC digitized pKa	0	-1	O=C(NO)c1ncccn1,O=C(N[O-])c1nccc[nH+]1	O=C(N[O-])c1ncccn1	mol9360	O=C(NO)c1ncccn1
7.88000011444092	QSARToolbox	0	-1	O=C(NO)c1ncccn1,O=C(N[O-])c1nccc[nH+]1	O=C(N[O-])c1ncccn1	mol9360	O=C(NO)c1ncccn1
6.3	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
6.09	Datawarrior	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
6.0900002	OCHEM	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
6.545	AttenGpKa training set	0	-1	CC(=O)CC(=O)C(F)(F)F	[CH2-]C(=O)CC(=O)C(F)(F)F,CC(=O)[CH-]C(=O)C(F)(F)F	mol9361	CC(=O)CC(=O)C(F)(F)F
4.6	IUPAC digitized pKa	0	-1	O=c1cc(O)cc(O)[nH]1	O=c1cc(O)cc([O-])[nH]1,O=c1cc(O)cc(O)[n-]1,O=c1cc([O-])cc(O)[nH]1	mol9362	O=c1cc(O)cc(O)[nH]1
9.0	IUPAC digitized pKa	-1	-2	O=c1cc(O)cc([O-])[nH]1,O=c1cc(O)cc(O)[n-]1,O=c1cc([O-])cc(O)[nH]1	O=c1cc(O)cc([O-])[n-]1,O=c1cc([O-])cc(O)[n-]1,O=c1cc([O-])cc([O-])[nH]1	mol9362	O=c1cc(O)cc(O)[nH]1
4.59999990463257	QSARToolbox	0	-1	O=c1cc(O)cc(O)[nH]1	O=c1cc(O)cc([O-])[nH]1,O=c1cc(O)cc(O)[n-]1,O=c1cc([O-])cc(O)[nH]1	mol9362	O=c1cc(O)cc(O)[nH]1
13.0	AttenGpKa training set	-2	-3	O=c1cc(O)cc([O-])[n-]1,O=c1cc([O-])cc(O)[n-]1,O=c1cc([O-])cc([O-])[nH]1	O=c1cc([O-])cc([O-])[n-]1	mol9362	O=c1cc(O)cc(O)[nH]1
2.63	IUPAC digitized pKa	0	-1	[NH3+]c1c(C(=O)[O-])[nH]c(=O)[nH]c1=O,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O	Nc1c(C(=O)O)[nH]c(=O)[n-]c1=O,Nc1c(C(=O)O)[n-]c(=O)[nH]c1=O,Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	mol9363	Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O
8.72	IUPAC digitized pKa	-1	-2	Nc1c(C(=O)O)[nH]c(=O)[n-]c1=O,Nc1c(C(=O)O)[n-]c(=O)[nH]c1=O,Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	Nc1c(C(=O)O)[n-]c(=O)[n-]c1=O,Nc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O,Nc1c(C(=O)[O-])[n-]c(=O)[nH]c1=O	mol9363	Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O
7.35	IUPAC digitized pKa	0	-1	Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O	Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O	mol9364	Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
7.2	IUPAC digitized pKa	0	-1	Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O	Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O	mol9364	Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
5.7	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O	Cn1c(=O)[n-]cc([N+](=O)[O-])c1=O	mol9365	Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O
2.94	IUPAC digitized pKa	1	0	Cn1nnc2[nH]c(=O)nc([NH3+])c21,Cn1[nH+]nc2[nH]c(=O)nc(N)c21,Cn1nnc2[nH]c(=O)[nH+]c(N)c21,Cn1n[nH+]c2[nH]c(=O)nc(N)c21	Cn1nnc2[nH]c(=O)nc(N)c21	mol9366	Cn1nnc2[nH]c(=O)nc(N)c21
9.04	IUPAC digitized pKa	0	-1	Cn1nnc2[nH]c(=O)nc(N)c21	Cn1nnc2[n-]c(=O)nc(N)c21	mol9366	Cn1nnc2[nH]c(=O)nc(N)c21
1.58	IUPAC digitized pKa	1	0	Cn1nnc2[nH]c(N)[nH+]c(=O)c21,Cn1nnc2[nH]c([NH3+])nc(=O)c21,Cn1n[nH+]c2[nH]c(N)nc(=O)c21,Cn1[nH+]nc2[nH]c(N)nc(=O)c21	Cn1nnc2[nH]c(N)nc(=O)c21	mol9367	Cn1nnc2[nH]c(N)nc(=O)c21
8.25	IUPAC digitized pKa	0	-1	Cn1nnc2[nH]c(N)nc(=O)c21	Cn1nnc2[n-]c(N)nc(=O)c21	mol9367	Cn1nnc2[nH]c(N)nc(=O)c21
3.94	IUPAC digitized pKa	1	0	Cn1nc2[nH]c(=O)nc(N)c2[nH+]1,Cn1nc2c(N)nc(=O)[nH]c2[nH+]1,Cn1nc2[nH]c(=O)[nH+]c(N)c2n1,Cn1nc2[nH]c(=O)nc([NH3+])c2n1	Cn1nc2[nH]c(=O)nc(N)c2n1	mol9368	Cn1nc2[nH]c(=O)nc(N)c2n1
9.98	IUPAC digitized pKa	0	-1	Cn1nc2[nH]c(=O)nc(N)c2n1	Cn1nc2[n-]c(=O)nc(N)c2n1	mol9368	Cn1nc2[nH]c(=O)nc(N)c2n1
1.86	IUPAC digitized pKa	1	0	Cn1nc2nc(N)[nH]c(=O)c2[nH+]1,Cn1nc2[nH+]c(N)[nH]c(=O)c2n1,Cn1nc2nc([NH3+])[nH]c(=O)c2n1,Cn1nc2c(=O)[nH]c(N)nc2[nH+]1	Cn1nc2nc(N)[nH]c(=O)c2n1	mol9369	Cn1nc2nc(N)[nH]c(=O)c2n1
8.64	IUPAC digitized pKa	0	-1	Cn1nc2nc(N)[nH]c(=O)c2n1	Cn1nc2nc(N)[n-]c(=O)c2n1	mol9369	Cn1nc2nc(N)[nH]c(=O)c2n1
3.31	IUPAC digitized pKa	0	-1	O=C([O-])Cn1ccc[nH+]1,O=C(O)Cn1cccn1	O=C([O-])Cn1cccn1	mol9370	O=C(O)Cn1cccn1
3.79	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
3.99	Datawarrior	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
4.0	Baltruschat ChEMBL	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
3.59	Baltruschat ChEMBL	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
3.99000000953674	QSARToolbox	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
3.89	AttenGpKa training set	0	-1	Cc1cc(C(=O)[O-])[nH][nH+]1,Cc1cc(C(=O)O)[nH]n1	Cc1cc(C(=O)O)[n-]n1,Cc1cc(C(=O)[O-])[nH]n1	mol9372	Cc1cc(C(=O)O)[nH]n1
9.35	IUPAC digitized pKa	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
10.0	IUPAC digitized pKa	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
9.85	IUPAC digitized pKa	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
9.94	Datawarrior	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
9.89999961853027	QSARToolbox	0	-1	Cn1c(=O)cc[nH]c1=O	Cn1c(=O)cc[n-]c1=O	mol9373	Cn1c(=O)cc[nH]c1=O
9.9	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
8.89	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.1	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.55	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.34	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.85999965667725	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.9399995803833	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.53999996185303	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.96000003814697	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.75	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.65999984741211	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.51000022888184	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.825	AttenGpKa training set	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
13.0	AttenGpKa training set	-1	-2	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	Cc1c[n-]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-3.08	AttenGpKa training set	1	0	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	Cc1c[nH]c(=O)[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-6.8	AttenGpKa training set	2	1	Cc1c[nH]c(=[OH+])[nH]c1=[OH+]	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
7.95	IUPAC digitized pKa	-1	-2	O=C1C(=N[O-])CCC1=NO	O=C1C(=N[O-])CCC1=N[O-]	mol9375	O=C1C(=NO)CCC1=NO
7.9499998	OCHEM	-1	-2	O=C1C(=N[O-])CCC1=NO	O=C1C(=N[O-])CCC1=N[O-]	mol9375	O=C1C(=NO)CCC1=NO
7.94999980926514	QSARToolbox	-1	-2	O=C1C(=N[O-])CCC1=NO	O=C1C(=N[O-])CCC1=N[O-]	mol9375	O=C1C(=NO)CCC1=NO
4.4	IUPAC digitized pKa	0	-1	Cc1c(O)[nH]c(=O)[nH]c1=O	Cc1c([O-])[nH]c(=O)[nH]c1=O,Cc1c(O)[nH]c(=O)[n-]c1=O,Cc1c(O)[n-]c(=O)[nH]c1=O	mol9378	Cc1c(O)[nH]c(=O)[nH]c1=O
7.47	IUPAC digitized pKa	0	-1	Cn1ccc(=S)[nH]c1=S	Cn1ccc(=S)[n-]c1=S	mol9381	Cn1ccc(=S)[nH]c1=S
6.1	IUPAC digitized pKa	0	-1	Cc1o[nH]c(=O)c1C	Cc1o[n-]c(=O)c1C	mol9382	Cc1o[nH]c(=O)c1C
2.422	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.342	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.36	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.379	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.4	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.446	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.471	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.498	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.525	IUPAC digitized pKa	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
2.42	OCHEM	0	-1	CC(C)(C#N)C(=O)O	CC(C)(C#N)C(=O)[O-]	mol9383	CC(C)(C#N)C(=O)O
7.49	IUPAC digitized pKa	0	-1	Cc1nn(C)c(=O)[nH]c1=O	Cc1nn(C)c(=O)[n-]c1=O	mol9389	Cc1nn(C)c(=O)[nH]c1=O
10.1	IUPAC digitized pKa	0	-1	Cc1n[nH]c(=O)n(C)c1=O	Cc1n[n-]c(=O)n(C)c1=O	mol9390	Cc1n[nH]c(=O)n(C)c1=O
7.07	IUPAC digitized pKa	0	-1	CCn1ncc(=O)[nH]c1=O	CCn1ncc(=O)[n-]c1=O	mol9391	CCn1ncc(=O)[nH]c1=O
9.59	IUPAC digitized pKa	0	-1	CCn1c(=O)cn[nH]c1=O	CCn1c(=O)cn[n-]c1=O	mol9392	CCn1c(=O)cn[nH]c1=O
7.47	IUPAC digitized pKa	0	-1	CCc1n[nH]c(=O)[nH]c1=O	CCc1n[n-]c(=O)[nH]c1=O,CCc1n[nH]c(=O)[n-]c1=O	mol9393	CCc1n[nH]c(=O)[nH]c1=O
7.5	IUPAC digitized pKa	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.38	IUPAC digitized pKa	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.44	Datawarrior	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.4400001	OCHEM	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.38000011444092	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.40000009536743	QSARToolbox	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.39	AttenGpKa training set	0	-1	CC(=O)C(=NO)C(C)=O	CC(=O)C(=N[O-])C(C)=O	mol9396	CC(=O)C(=NO)C(C)=O
7.0	IUPAC digitized pKa	0	-1	Cc1c(O)nc(O)n1C(N)=O	Cc1c(O)nc([O-])n1C(N)=O,Cc1c([O-])nc(O)n1C(N)=O	mol9398	Cc1c(O)nc(O)n1C(N)=O
3.27	IUPAC digitized pKa	0	-1	C[C@@H](C#N)CC([N+](=O)[O-])[N+](=O)[O-]	C[C@@H](C#N)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9400	CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-]
6.9	IUPAC digitized pKa	0	-1	NC(=O)n1c(O)nc(O)c1CO	NC(=O)n1c(O)nc([O-])c1CO,NC(=O)n1c([O-])nc(O)c1CO	mol9401	NC(=O)n1c(O)nc(O)c1CO
4.34	IUPAC digitized pKa	0	-1	N#CCCCC([N+](=O)[O-])[N+](=O)[O-]	N#CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9402	N#CCCCC([N+](=O)[O-])[N+](=O)[O-]
1.9	IUPAC digitized pKa	1	0	Cc1[nH+]n(C)c(N)nc1=O,Cc1nn(C)c([NH3+])nc1=O,Cc1nn(C)c(N)[nH+]c1=O	Cc1nn(C)c(N)nc1=O	mol9403	Cc1nn(C)c(N)nc1=O
2.07	IUPAC digitized pKa	1	0	CNc1nc(=O)c(C)[nH+][nH]1,CNc1[nH]nc(C)c(=O)[nH+]1,C[NH2+]c1nc(=O)c(C)n[nH]1	CNc1nc(=O)c(C)n[nH]1	mol9404	CNc1nc(=O)c(C)n[nH]1
4.52	IUPAC digitized pKa	1	0	Cc1nnc([NH3+])n(C)c1=O,Cc1n[nH+]c(N)n(C)c1=O,Cc1[nH+]nc(N)n(C)c1=O	Cc1nnc(N)n(C)c1=O	mol9405	Cc1nnc(N)n(C)c1=O
10.1	IUPAC digitized pKa	-1	-2	[O-]/N=C1/CCC/C1=N/O	[O-]/N=C1/CCC/C1=N/[O-]	mol9406	O/N=C1/CCC/C1=N/O
10.71	AttenGpKa training set	-1	-2	[O-]/N=C1/CCC/C1=N/O	[O-]/N=C1/CCC/C1=N/[O-]	mol9406	O/N=C1/CCC/C1=N/O
4.4	IUPAC digitized pKa	1	0	CC1(CCC(=O)O)N=[NH+]1,CC1(CCC(=O)[O-])[NH+]=[NH+]1	CC1(CCC(=O)[O-])N=[NH+]1,CC1(CCC(=O)O)N=N1	mol9407	CC1(CCC(=O)O)N=N1
11.87	IUPAC digitized pKa	0	-1	C[C@@H]1CNC(=O)NC1=O	C[C@@H]1C[N-]C(=O)NC1=O,C[C@@H]1CNC(=O)[N-]C1=O	mol9409	CC1CNC(=O)NC1=O
1.45	IUPAC digitized pKa	2	1	CO[NH2+][C@@H]1NC(=O)Nc2[nH+]n[nH]c21,CO[NH2+][C@@H]1NC(=O)Nc2n[nH+][nH]c21,CON[C@@H]1NC(=O)Nc2[nH+][nH+][nH]c21	CON[C@@H]1NC(=O)Nc2[nH+]n[nH]c21,CO[NH2+][C@@H]1NC(=O)Nc2nn[nH]c21,CON[C@@H]1NC(=O)Nc2n[nH+][nH]c21	mol9411	CONC1NC(=O)Nc2nn[nH]c21
6.48	IUPAC digitized pKa	0	-1	CON[C@@H]1NC(=O)Nc2nn[nH]c21	CON[C@@H]1NC(=O)Nc2nn[n-]c21	mol9411	CONC1NC(=O)Nc2nn[nH]c21
3.683	IUPAC digitized pKa	0	-1	C=CCSCC(=O)O	C=CCSCC(=O)[O-]	mol9412	C=CCSCC(=O)O
2.91	IUPAC digitized pKa	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
2.97	IUPAC digitized pKa	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
2.91000008583069	QSARToolbox	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
3.09	AttenGpKa training set	0	-1	CCSC(=S)SCC(=O)O	CCSC(=S)SCC(=O)[O-]	mol9413	CCSC(=S)SCC(=O)O
3.09	IUPAC digitized pKa	0	-1	CCOC(=S)SCC(=O)O	CCOC(=S)SCC(=O)[O-]	mol9414	CCOC(=S)SCC(=O)O
3.07	IUPAC digitized pKa	0	-1	CCOC(=S)SCC(=O)O	CCOC(=S)SCC(=O)[O-]	mol9414	CCOC(=S)SCC(=O)O
3.0699999332428	QSARToolbox	0	-1	CCOC(=S)SCC(=O)O	CCOC(=S)SCC(=O)[O-]	mol9414	CCOC(=S)SCC(=O)O
5.26	IUPAC digitized pKa	0	-1	CC=CCC([N+](=O)[O-])[N+](=O)[O-]	CC=CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9415	CC=CCC([N+](=O)[O-])[N+](=O)[O-]
3.64	IUPAC digitized pKa	0	-1	O=C(O)CCSCC(=O)O	O=C([O-])CCSCC(=O)O,O=C([O-])CSCCC(=O)O	mol9416	O=C(O)CCSCC(=O)O
4.7	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCC(=O)O,O=C([O-])CSCCC(=O)O	O=C([O-])CCSCC(=O)[O-]	mol9416	O=C(O)CCSCC(=O)O
3.38	IUPAC digitized pKa	0	-1	C[C@H](SCC(=O)O)C(=O)O	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	mol9417	CC(SCC(=O)O)C(=O)O
4.45	IUPAC digitized pKa	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
3.38000011444092	QSARToolbox	0	-1	C[C@H](SCC(=O)O)C(=O)O	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	mol9417	CC(SCC(=O)O)C(=O)O
4.53999996185303	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
4.44999980926514	QSARToolbox	-1	-2	C[C@H](SCC(=O)O)C(=O)[O-],C[C@H](SCC(=O)[O-])C(=O)O	C[C@H](SCC(=O)[O-])C(=O)[O-]	mol9417	CC(SCC(=O)O)C(=O)O
3.37	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O
4.19	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.27	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O
3.3	IUPAC digitized pKa	-1	-2	O=C([O-])CSCSCC(=O)O	O=C([O-])CSCSCC(=O)[O-]	mol9418	O=C(O)CSCSCC(=O)O
4.08	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.04	IUPAC digitized pKa	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.305	OCHEM	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.30999994277954	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.26999998092651	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.34	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
3.31	AttenGpKa training set	0	-1	O=C(O)CSCSCC(=O)O	O=C([O-])CSCSCC(=O)O	mol9418	O=C(O)CSCSCC(=O)O
4.86	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.71	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.65	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.55	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.4	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.73	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[CH-]CC([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.19	IUPAC digitized pKa	0	-1	CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)OCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9420	CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-]
4.43	IUPAC digitized pKa	0	-1	COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	COC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9421	COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.34	IUPAC digitized pKa	0	-1	COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	COC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9421	COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
3.98	IUPAC digitized pKa	0	-1	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9422	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
3.98000001907349	QSARToolbox	0	-1	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9422	CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
3.98	IUPAC digitized pKa	0	-1	CC(=O)[C@@H](O)CC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)[C@@H]([O-])CC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[C-](O)CC([N+](=O)[O-])[N+](=O)[O-],[CH2-]C(=O)[C@@H](O)CC([N+](=O)[O-])[N+](=O)[O-],CC(=O)[C@@H](O)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9423	CC(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-]
1.47	IUPAC digitized pKa	0	-1	CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CCC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9424	CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.72	IUPAC digitized pKa	0	-1	CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(CC[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9425	CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
1.45	IUPAC digitized pKa	0	-1	COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	COCC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9426	COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
7.6	IUPAC digitized pKa	0	-1	CC1(C)NC(=S)NC1=S	CC1(C)NC(=S)[N-]C1=S,CC1(C)[N-]C(=S)NC1=S	mol9427	CC1(C)NC(=S)NC1=S
7.65	Datawarrior	0	-1	CC1(C)NC(=S)NC1=S	CC1(C)NC(=S)[N-]C1=S,CC1(C)[N-]C(=S)NC1=S	mol9427	CC1(C)NC(=S)NC1=S
7.6500001	OCHEM	0	-1	CC1(C)NC(=S)NC1=S	CC1(C)NC(=S)[N-]C1=S,CC1(C)[N-]C(=S)NC1=S	mol9427	CC1(C)NC(=S)NC1=S
9.38	IUPAC digitized pKa	0	-1	CCC(=NO)C(C)=O	CCC(=N[O-])C(C)=O	mol9428	CCC(=NO)C(C)=O
9.3800001	OCHEM	0	-1	CCC(=NO)C(C)=O	CCC(=N[O-])C(C)=O	mol9428	CCC(=NO)C(C)=O
9.38000011444092	QSARToolbox	0	-1	CCC(=NO)C(C)=O	CCC(=N[O-])C(C)=O	mol9428	CCC(=NO)C(C)=O
4.4	IUPAC digitized pKa	0	-1	C[C@H](Cl)CCC(=O)O	C[C@H](Cl)CCC(=O)[O-]	mol9429	CC(Cl)CCC(=O)O
4.40000009536743	QSARToolbox	0	-1	C[C@H](Cl)CCC(=O)O	C[C@H](Cl)CCC(=O)[O-]	mol9429	CC(Cl)CCC(=O)O
4.05	IUPAC digitized pKa	1	0	[NH3+]CC(=O)CCC(=O)O	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
8.9	IUPAC digitized pKa	0	-1	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	NCC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
4.05000019073486	QSARToolbox	1	0	[NH3+]CC(=O)CCC(=O)O	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
8.19999980926514	QSARToolbox	0	-1	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	NCC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
4.0	QSARToolbox	1	0	[NH3+]CC(=O)CCC(=O)O	NCC(=O)CCC(=O)O,[NH3+]CC(=O)CCC(=O)[O-]	mol9430	NCC(=O)CCC(=O)O
9.7	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
1.92	OCHEM	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
9.6400003	OCHEM	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
1.91999995708466	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
1.82000005245209	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
9.72999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol9431	O=C(O)C1CC(O)CN1
2.146	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
10.088	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
2.12	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
9.65	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
9.57	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
2.138	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
2.142	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
2.15	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
2.154	IUPAC digitized pKa	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
10.474	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
10.287	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
9.92	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
9.763	IUPAC digitized pKa	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
9.76000022888184	QSARToolbox	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
2.15000009536743	QSARToolbox	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
2.81	AttenGpKa training set	0	-1	CN(CC(=O)O)CC(=O)O,C[NH+](CC(=O)[O-])CC(=O)O	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	mol9432	CN(CC(=O)O)CC(=O)O
10.18	AttenGpKa training set	-1	-2	C[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC(=O)[O-])CC(=O)O	CN(CC(=O)[O-])CC(=O)[O-]	mol9432	CN(CC(=O)O)CC(=O)O
3.01	IUPAC digitized pKa	0	-1	CN(C)C(=O)OCC(=O)O	CN(C)C(=O)OCC(=O)[O-]	mol9433	CN(C)C(=O)OCC(=O)O
3.00999999046326	QSARToolbox	0	-1	CN(C)C(=O)OCC(=O)O	CN(C)C(=O)OCC(=O)[O-]	mol9433	CN(C)C(=O)OCC(=O)O
4.28	IUPAC digitized pKa	0	-1	CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)NCC[C-]([N+](=O)[O-])[N+](=O)[O-],CC(=O)[N-]CCC([N+](=O)[O-])[N+](=O)[O-]	mol9434	CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]
4.3	IUPAC digitized pKa	0	-1	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	C[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9435	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.41	IUPAC digitized pKa	0	-1	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	C[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9435	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.33	IUPAC digitized pKa	0	-1	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	C[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9435	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.23	IUPAC digitized pKa	0	-1	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	C[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9435	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.15	IUPAC digitized pKa	0	-1	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	C[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9435	CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
5.24	IUPAC digitized pKa	0	-1	C[C@H](CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O	C[C@H](C[C-]([N+](=O)[O-])[N+](=O)[O-])C(N)=O,C[C@H](CC([N+](=O)[O-])[N+](=O)[O-])C([NH-])=O	mol9436	CC(CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O
4.75	IUPAC digitized pKa	0	-1	NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-]	[NH-]C(=O)CCCC([N+](=O)[O-])[N+](=O)[O-],NC(=O)CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9437	NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-]
4.46	IUPAC digitized pKa	0	-1	CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO	CC(CCC([N+](=O)[O-])[N+](=O)[O-])=N[O-]	mol9438	CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO
4.23	IUPAC digitized pKa	0	-1	CNC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]	CNC(=O)[N-]CCC([N+](=O)[O-])[N+](=O)[O-],C[N-]C(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],CNC(=O)NCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9439	CNC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-]
2.96	IUPAC digitized pKa	0	-1	CC[C@@H](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	CC[C-](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],CC[C@@H](C[C-]([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9440	CCC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
7.11	IUPAC digitized pKa	0	-1	S=C(S)N1CCSCC1	S=C([S-])N1CCSCC1	mol9442	S=C(S)N1CCSCC1
6.33	IUPAC digitized pKa	0	-1	S=C(S)N1CCSCC1	S=C([S-])N1CCSCC1	mol9442	S=C(S)N1CCSCC1
7.74	IUPAC digitized pKa	0	-1	S=C(S)N1CCSCC1	S=C([S-])N1CCSCC1	mol9442	S=C(S)N1CCSCC1
3.03	IUPAC digitized pKa	0	-1	CCCCOC(=S)S	CCCCOC(=S)[S-]	mol9443	CCCCOC(=S)S
3.28	IUPAC digitized pKa	0	-1	CCCCOC(=S)S	CCCCOC(=S)[S-]	mol9443	CCCCOC(=S)S
2.23000001907349	QSARToolbox	0	-1	CCCCOC(=S)S	CCCCOC(=S)[S-]	mol9443	CCCCOC(=S)S
3.729	IUPAC digitized pKa	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
3.77	Datawarrior	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
3.76999998092651	QSARToolbox	0	-1	CCCSCC(=O)O	CCCSCC(=O)[O-]	mol9447	CCCSCC(=O)O
3.21	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
8.21	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
3.22	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
8.24	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
3.15000009536743	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
3.33999991416931	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
3.04999995231628	QSARToolbox	1	0	C[C@H](NC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	mol9448	CC(NC(=O)CN)C(=O)O
8.35999965667725	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
8.25	QSARToolbox	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CN)C(=O)O	C[C@H](NC(=O)CN)C(=O)[O-]	mol9448	CC(NC(=O)CN)C(=O)O
5.4	IUPAC digitized pKa	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
5.4000001	OCHEM	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
5.36	AttenGpKa training set	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
5.45	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.54	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.39	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.2	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.04	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.34	OCHEM	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.4499998	OCHEM	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.04	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCS(=O)(=O)O,O=C(O)CCCCS(=O)(=O)[O-]	O=C([O-])CCCCS(=O)(=O)[O-]	mol9452	O=C(O)CCCCS(=O)(=O)O
7.97	IUPAC digitized pKa	0	-1	S=C([S-])N1CC[NH2+]CC1,S=C(S)N1CCNCC1	S=C([S-])N1CCNCC1	mol9453	S=C(S)N1CCNCC1
7.63	IUPAC digitized pKa	0	-1	S=C([S-])N1CC[NH2+]CC1,S=C(S)N1CCNCC1	S=C([S-])N1CCNCC1	mol9453	S=C(S)N1CCNCC1
7.85	IUPAC digitized pKa	0	-1	S=C([S-])N1CC[NH2+]CC1,S=C(S)N1CCNCC1	S=C([S-])N1CCNCC1	mol9453	S=C(S)N1CCNCC1
12.6	IUPAC digitized pKa	0	-1	CCC(CC)=NO	CCC(CC)=N[O-]	mol9454	CCC(CC)=NO
12.6000003814697	QSARToolbox	0	-1	CCC(CC)=NO	CCC(CC)=N[O-]	mol9454	CCC(CC)=NO
4.17	IUPAC digitized pKa	1	0	C[C@@H](CC[NH3+])C(=O)O	C[C@@H](CC[NH3+])C(=O)[O-],C[C@@H](CCN)C(=O)O	mol9455	CC(CCN)C(=O)O
10.45	IUPAC digitized pKa	0	-1	C[C@@H](CC[NH3+])C(=O)[O-],C[C@@H](CCN)C(=O)O	C[C@@H](CCN)C(=O)[O-]	mol9455	CC(CCN)C(=O)O
9.37	IUPAC digitized pKa	0	-1	CCCCC(=O)NO	CCCCC(=O)N[O-]	mol9456	CCCCC(=O)NO
2.73	IUPAC digitized pKa	0	-1	CCCCC[P@H](=O)O	CCCCC[P@H](=O)[O-]	mol9458	CCCCC[PH](=O)O
13.05	IUPAC digitized pKa	-3	-4	O=C[C@H]([O-])[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C@H](O)[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C-]([O-])[C@H](O)[C@H](O)[C@H](O)OP(=O)([O-])O,O=C[C-]([O-])[C@H](O)[C@H]([O-])[C@H](O)OP(=O)(O)O,O=C[C-](O)[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C-]([O-])[C@H]([O-])[C@H](O)[C@H](O)OP(=O)(O)O,O=C[C@H]([O-])[C@H](O)[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C-](O)[C@H](O)[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C@H](O)[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C@H]([O-])[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])O,O=C[C@H]([O-])[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)(O)O,O=C[C-](O)[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)(O)O,O=C[C-](O)[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)(O)O,O=C[C-](O)[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C@H](O)[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)([O-])O,O=C[C-](O)[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])O,O=C[C-](O)[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)(O)O,O=C[C-]([O-])[C@H](O)[C@H](O)[C@H]([O-])OP(=O)(O)O,O=C[C@H]([O-])[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)(O)O,O=C[C@H](O)[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])[O-],O=C[C@H]([O-])[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C@H]([O-])[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)(O)O,O=C[C@H](O)[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])[O-],O=C[C@H](O)[C@H]([O-])[C@H]([O-])[C@H]([O-])OP(=O)(O)O	O=C[C-](O)[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C-](O)[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)([O-])O,O=C[C-](O)[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])[O-],O=C[C@H](O)[C@H]([O-])[C@H]([O-])[C@H]([O-])OP(=O)([O-])O,O=C[C@H]([O-])[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C@H](O)[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)([O-])[O-],O=C[C@H]([O-])[C@H]([O-])[C@H]([O-])[C@H]([O-])OP(=O)(O)O,O=C[C-]([O-])[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])O,O=C[C-]([O-])[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)(O)O,O=C[C@H]([O-])[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C-](O)[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C@H]([O-])[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])[O-],O=C[C@H]([O-])[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)([O-])O,O=C[C@H]([O-])[C@H]([O-])[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C@H]([O-])[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])[O-],O=C[C-]([O-])[C@H](O)[C@H]([O-])[C@H]([O-])OP(=O)(O)O,O=C[C-]([O-])[C@H](O)[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C-](O)[C@H]([O-])[C@H]([O-])[C@H]([O-])OP(=O)(O)O,O=C[C@H](O)[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)([O-])[O-],O=C[C-]([O-])[C@H]([O-])[C@H]([O-])[C@H](O)OP(=O)(O)O,O=C[C-]([O-])[C@H](O)[C@H](O)[C@H](O)OP(=O)([O-])[O-],O=C[C-]([O-])[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])O,O=C[C-](O)[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)([O-])O,O=C[C-](O)[C@H](O)[C@H]([O-])[C@H](O)OP(=O)([O-])[O-],O=C[C@H](O)[C@H]([O-])[C@H](O)[C@H]([O-])OP(=O)([O-])[O-]	mol9459	O=C[C@H](O)[C@H](O)[C@H](O)C(O)OP(=O)(O)O
2.9	IUPAC digitized pKa	0	-1	CCCCNC(=S)S	CCCCNC(=S)[S-]	mol9460	CCCCNC(=S)S
2.75	IUPAC digitized pKa	0	-1	CCCCNC(=S)S	CCCCNC(=S)[S-]	mol9460	CCCCNC(=S)S
6.8	IUPAC digitized pKa	1	0	C[C@@H](C(=O)NO)[NH+](C)C	C[C@@H](C(=O)NO)N(C)C,C[C@@H](C(=O)N[O-])[NH+](C)C	mol9461	CC(C(=O)NO)N(C)C
6.80000019073486	QSARToolbox	1	0	C[C@@H](C(=O)NO)[NH+](C)C	C[C@@H](C(=O)NO)N(C)C,C[C@@H](C(=O)N[O-])[NH+](C)C	mol9461	CC(C(=O)NO)N(C)C
7.85	IUPAC digitized pKa	1	0	C[NH+](C)CCC(=O)NO	C[NH+](C)CCC(=O)N[O-],CN(C)CCC(=O)NO	mol9462	CN(C)CCC(=O)NO
7.84999990463257	QSARToolbox	1	0	C[NH+](C)CCC(=O)NO	C[NH+](C)CCC(=O)N[O-],CN(C)CCC(=O)NO	mol9462	CN(C)CCC(=O)NO
5.6	IUPAC digitized pKa	1	0	[NH3+][C@H](CCCNO)C(=O)O,[NH3+][C@H](CCC[NH2+]O)C(=O)[O-],N[C@H](CCC[NH2+]O)C(=O)O	[NH3+][C@H](CCCN[O-])C(=O)O,N[C@H](CCC[NH2+]O)C(=O)[O-],[NH3+][C@H](CCCNO)C(=O)[O-],N[C@H](CCCNO)C(=O)O	mol9463	NC(CCCNO)C(=O)O
9.4	IUPAC digitized pKa	0	-1	[NH3+][C@H](CCCN[O-])C(=O)O,N[C@H](CCC[NH2+]O)C(=O)[O-],[NH3+][C@H](CCCNO)C(=O)[O-],N[C@H](CCCNO)C(=O)O	N[C@H](CCCNO)C(=O)[O-],N[C@H](CCCN[O-])C(=O)O,[NH3+][C@H](CCCN[O-])C(=O)[O-]	mol9463	NC(CCCNO)C(=O)O
8.8	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCSC[C@@H](S)CS,O=S(=O)(O)CCSC[C@@H](S)C[S-],O=S(=O)(O)CCSC[C@@H]([S-])CS	O=S(=O)([O-])CCSC[C@@H](S)C[S-],O=S(=O)([O-])CCSC[C@@H]([S-])CS,O=S(=O)(O)CCSC[C@@H]([S-])C[S-]	mol9464	O=S(=O)(O)CCSCC(S)CS
12.03	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])CCSC[C@@H](S)C[S-],O=S(=O)([O-])CCSC[C@@H]([S-])CS,O=S(=O)(O)CCSC[C@@H]([S-])C[S-]	O=S(=O)([O-])CCSC[C@@H]([S-])C[S-]	mol9464	O=S(=O)(O)CCSCC(S)CS
11.14	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])CCSC[C@@H](S)C[S-],O=S(=O)([O-])CCSC[C@@H]([S-])CS,O=S(=O)(O)CCSC[C@@H]([S-])C[S-]	O=S(=O)([O-])CCSC[C@@H]([S-])C[S-]	mol9464	O=S(=O)(O)CCSCC(S)CS
8.82	IUPAC digitized pKa	-1	-2	O=S(=O)(O)CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H](S)CS,O=S(=O)(O)CCOC[C@H]([S-])CS	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
11.48	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	O=S(=O)([O-])CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
8.91	IUPAC digitized pKa	-1	-2	O=S(=O)(O)CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H](S)CS,O=S(=O)(O)CCOC[C@H]([S-])CS	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
11.35	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	O=S(=O)([O-])CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
9.85999965667725	QSARToolbox	-2	-3	O=S(=O)([O-])CCOC[C@H](S)C[S-],O=S(=O)([O-])CCOC[C@H]([S-])CS,O=S(=O)(O)CCOC[C@H]([S-])C[S-]	O=S(=O)([O-])CCOC[C@H]([S-])C[S-]	mol9466	O=S(=O)(O)CCOCC(S)CS
8.83	IUPAC digitized pKa	-1	-2	O=S(=O)(O)CCS(=O)(=O)C[C@H]([S-])CS,O=S(=O)(O)CCS(=O)(=O)C[C@H](S)C[S-],O=S(=O)([O-])CCS(=O)(=O)C[C@H](S)CS	O=S(=O)(O)CCS(=O)(=O)C[C@H]([S-])C[S-],O=S(=O)([O-])CCS(=O)(=O)C[C@H](S)C[S-],O=S(=O)([O-])CCS(=O)(=O)C[C@H]([S-])CS	mol9467	O=S(=O)(O)CCS(=O)(=O)CC(S)CS
10.85	IUPAC digitized pKa	-2	-3	O=S(=O)(O)CCS(=O)(=O)C[C@H]([S-])C[S-],O=S(=O)([O-])CCS(=O)(=O)C[C@H](S)C[S-],O=S(=O)([O-])CCS(=O)(=O)C[C@H]([S-])CS	O=S(=O)([O-])CCS(=O)(=O)C[C@H]([S-])C[S-]	mol9467	O=S(=O)(O)CCS(=O)(=O)CC(S)CS
8.19	IUPAC digitized pKa	1	0	CC[C@@](C)(S)C[NH3+]	CC[C@@](C)(S)CN,CC[C@@](C)([S-])C[NH3+]	mol9468	CCC(C)(S)CN
10.94	IUPAC digitized pKa	0	-1	CC[C@@](C)(S)CN,CC[C@@](C)([S-])C[NH3+]	CC[C@@](C)([S-])CN	mol9468	CCC(C)(S)CN
8.32	IUPAC digitized pKa	1	0	CCC[C@@H](S)C[NH3+]	CCC[C@@H](S)CN,CCC[C@@H]([S-])C[NH3+]	mol9469	CCCC(S)CN
11.05	IUPAC digitized pKa	0	-1	CCC[C@@H](S)CN,CCC[C@@H]([S-])C[NH3+]	CCC[C@@H]([S-])CN	mol9469	CCCC(S)CN
6.53	IUPAC digitized pKa	0	-1	O=C1N=C(O)C(Cl)=CC1(Cl)Cl	O=C1N=C([O-])C(Cl)=CC1(Cl)Cl	mol9470	O=C1N=C(O)C(Cl)=CC1(Cl)Cl
6.78	IUPAC digitized pKa	0	-1	O=C1N=C(O)C(Br)=CC1(Br)Br	O=C1N=C([O-])C(Br)=CC1(Br)Br	mol9471	O=C1N=C(O)C(Br)=CC1(Br)Br
7.35	IUPAC digitized pKa	0	-1	O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1	O=c1[n-]cc(C(F)(F)F)c(=O)[nH]1,O=c1[n-]c(=O)c(C(F)(F)F)c[nH]1	mol9472	O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
5.7	IUPAC digitized pKa	0	-1	O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1	O=c1cc(C(F)(F)F)[n-]c(=O)[nH]1,O=c1cc(C(F)(F)F)[nH]c(=O)[n-]1	mol9473	O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1
13.0	IUPAC digitized pKa	-1	-2	O=c1cc(C(F)(F)F)[n-]c(=O)[nH]1,O=c1cc(C(F)(F)F)[nH]c(=O)[n-]1	O=c1cc(C(F)(F)F)[n-]c(=O)[n-]1	mol9473	O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1
3.41	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
3.22	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
3.4100001	OCHEM	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
3.41000008583069	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)s1	O=C([O-])c1ccc(Cl)s1	mol9474	O=C(O)c1ccc(Cl)s1
3.3	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)[se]1	O=C([O-])c1ccc(Cl)[se]1	mol9475	O=C(O)c1ccc(Cl)[se]1
3.11	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.1099999	OCHEM	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.13	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cs1	O=C([O-])c1cc(Br)cs1	mol9476	O=C(O)c1cc(Br)cs1
3.3	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)s1	O=C([O-])c1ccc(Br)s1	mol9477	O=C(O)c1ccc(Br)s1
3.19	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)s1	O=C([O-])c1ccc(Br)s1	mol9477	O=C(O)c1ccc(Br)s1
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(Br)s1	O=C([O-])c1ccc(Br)s1	mol9477	O=C(O)c1ccc(Br)s1
3.14	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)c[se]1	O=C([O-])c1cc(Br)c[se]1	mol9478	O=C(O)c1cc(Br)c[se]1
3.27	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)[se]1	O=C([O-])c1ccc(Br)[se]1	mol9479	O=C(O)c1ccc(Br)[se]1
2.86	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.81	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.83	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.8299999	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.80999994277954	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.84	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cs1	O=C([O-])c1cc([N+](=O)[O-])cs1	mol9480	O=C(O)c1cc([N+](=O)[O-])cs1
2.68	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])s1	O=C([O-])c1ccc([N+](=O)[O-])s1	mol9481	O=C(O)c1ccc([N+](=O)[O-])s1
2.6800001	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])s1	O=C([O-])c1ccc([N+](=O)[O-])s1	mol9481	O=C(O)c1ccc([N+](=O)[O-])s1
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])s1	O=C([O-])c1ccc([N+](=O)[O-])s1	mol9481	O=C(O)c1ccc([N+](=O)[O-])s1
2.74	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])c[se]1	O=C([O-])c1cc([N+](=O)[O-])c[se]1	mol9482	O=C(O)c1cc([N+](=O)[O-])c[se]1
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])[se]1	O=C([O-])c1ccc([N+](=O)[O-])[se]1	mol9483	O=C(O)c1ccc([N+](=O)[O-])[se]1
2.38	IUPAC digitized pKa	0	-1	O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br,O=C(O)c1[n-]c(=O)[nH]c(=O)c1Br,O=C(O)c1[nH]c(=O)[n-]c(=O)c1Br	mol9484	O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br
7.33	IUPAC digitized pKa	-1	-2	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1Br,O=C(O)c1[n-]c(=O)[nH]c(=O)c1Br,O=C(O)c1[nH]c(=O)[n-]c(=O)c1Br	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1Br,O=C([O-])c1[n-]c(=O)[nH]c(=O)c1Br,O=C(O)c1[n-]c(=O)[n-]c(=O)c1Br	mol9484	O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br
4.07	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)c[nH]1	O=C(O)c1cc(Cl)c[n-]1,O=C([O-])c1cc(Cl)c[nH]1	mol9486	O=C(O)c1cc(Cl)c[nH]1
4.32	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)[nH]1	O=C(O)c1ccc(Cl)[n-]1,O=C([O-])c1ccc(Cl)[nH]1	mol9487	O=C(O)c1ccc(Cl)[nH]1
4.06	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)c[nH]1	O=C([O-])c1cc(Br)c[nH]1,O=C(O)c1cc(Br)c[n-]1	mol9488	O=C(O)c1cc(Br)c[nH]1
4.17	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)[nH]1	O=C([O-])c1ccc(Br)[nH]1,O=C(O)c1ccc(Br)[n-]1	mol9489	O=C(O)c1ccc(Br)[nH]1
10.76	IUPAC digitized pKa	0	-1	ON=Cc1cccs1	[O-]N=Cc1cccs1	mol9490	ON=Cc1cccs1
6.73	IUPAC digitized pKa	0	-1	Cn1nnc2[nH]c(=S)[nH]c(=O)c21	Cn1nnc2[n-]c(=S)[nH]c(=O)c21,Cn1nnc2[nH]c(=S)[n-]c(=O)c21	mol9491	Cn1nnc2[nH]c(=S)[nH]c(=O)c21
7.77	IUPAC digitized pKa	0	-1	O=C(NO)c1cccs1	O=C(N[O-])c1cccs1	mol9492	O=C(NO)c1cccs1
8.3	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]cc(Br)c1=O	Cn1c(=O)[n-]cc(Br)c1=O	mol9493	Cn1c(=O)[nH]cc(Br)c1=O
8.29	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=S)[nH]c1=O	Cc1c[n-]c(=S)[nH]c1=O,Cc1c[nH]c(=S)[n-]c1=O	mol9494	Cc1c[nH]c(=S)[nH]c1=O
7.8	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=S)[nH]c1=O	Cc1c[n-]c(=S)[nH]c1=O,Cc1c[nH]c(=S)[n-]c1=O	mol9494	Cc1c[nH]c(=S)[nH]c1=O
7.94	IUPAC digitized pKa	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
7.73	Datawarrior	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
8.10000038146973	QSARToolbox	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
7.36999988555908	QSARToolbox	0	-1	Cc1cc(=O)[nH]c(=S)[nH]1	Cc1cc(=O)[n-]c(=S)[nH]1,Cc1cc(=O)[nH]c(=S)[n-]1	mol9495	Cc1cc(=O)[nH]c(=S)[nH]1
3.86	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cccnc1,O=P([O-])(O)Oc1ccc[nH+]c1	O=P([O-])(O)Oc1cccnc1,O=P([O-])([O-])Oc1ccc[nH+]c1	mol9496	O=P(O)(O)Oc1cccnc1
5.64	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1cccnc1,O=P([O-])([O-])Oc1ccc[nH+]c1	O=P([O-])([O-])Oc1cccnc1	mol9496	O=P(O)(O)Oc1cccnc1
3.85	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cccnc1,O=P([O-])(O)Oc1ccc[nH+]c1	O=P([O-])(O)Oc1cccnc1,O=P([O-])([O-])Oc1ccc[nH+]c1	mol9496	O=P(O)(O)Oc1cccnc1
5.62	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1cccnc1,O=P([O-])([O-])Oc1ccc[nH+]c1	O=P([O-])([O-])Oc1cccnc1	mol9496	O=P(O)(O)Oc1cccnc1
4.68	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,CS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1	mol9497	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
4.73	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,CS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1	mol9497	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
4.73000001907349	QSARToolbox	0	-1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1	CS(=O)(=O)c1cc(=O)[nH]c(=O)[n-]1,CS(=O)(=O)c1cc(=O)[n-]c(=O)[nH]1	mol9497	CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1
4.79	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](CCCC(Cl)(Cl)Cl)[N+](=O)[O-]	mol9498	O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-]
8.71	IUPAC digitized pKa	0	-1	CC1(C)NC(=S)NC1=O	CC1(C)NC(=S)[N-]C1=O,CC1(C)[N-]C(=S)NC1=O	mol9499	CC1(C)NC(=S)NC1=O
8.71000003814697	QSARToolbox	0	-1	CC1(C)NC(=S)NC1=O	CC1(C)NC(=S)[N-]C1=O,CC1(C)[N-]C(=S)NC1=O	mol9499	CC1(C)NC(=S)NC1=O
4.01	IUPAC digitized pKa	0	-1	CC(CCC(=O)O)(N(F)F)N(F)F	CC(CCC(=O)[O-])(N(F)F)N(F)F	mol9500	CC(CCC(=O)O)(N(F)F)N(F)F
3.87	IUPAC digitized pKa	0	-1	CC(CCC([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F	CC(CC[C-]([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F	mol9501	CC(CCC([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F
5.65	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
5.19	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
4.73	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
5.45	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
5.16	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
4.65	IUPAC digitized pKa	0	-1	S=C(S)N1CCOCC1	S=C([S-])N1CCOCC1	mol9502	S=C(S)N1CCOCC1
3.32	IUPAC digitized pKa	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
3.38	IUPAC digitized pKa	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
3.34	Datawarrior	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
3.3399999	OCHEM	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
3.3199999332428	QSARToolbox	0	-1	CN(C)C(=S)SCC(=O)O	CN(C)C(=S)SCC(=O)[O-]	mol9503	CN(C)C(=S)SCC(=O)O
2.93	IUPAC digitized pKa	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
3.04	IUPAC digitized pKa	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
2.98	Datawarrior	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
3.03999996185303	QSARToolbox	0	-1	CSC(=S)N(C)CC(=O)O	CSC(=S)N(C)CC(=O)[O-]	mol9504	CSC(=S)N(C)CC(=O)O
2.87	IUPAC digitized pKa	0	-1	CN(C)C(=S)OCC(=O)O	CN(C)C(=S)OCC(=O)[O-]	mol9505	CN(C)C(=S)OCC(=O)O
2.8699999	OCHEM	0	-1	CN(C)C(=S)OCC(=O)O	CN(C)C(=S)OCC(=O)[O-]	mol9505	CN(C)C(=S)OCC(=O)O
2.86999988555908	QSARToolbox	0	-1	CN(C)C(=S)OCC(=O)O	CN(C)C(=S)OCC(=O)[O-]	mol9505	CN(C)C(=S)OCC(=O)O
9.52	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.51000022888184	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.60000038146973	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.6899995803833	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.62	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
3.08	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	mol2002	CC(=O)N[C@@H](CS)C(=O)O
3.49	IUPAC digitized pKa	0	-1	CN(C)C(=O)SCC(=O)O	CN(C)C(=O)SCC(=O)[O-]	mol9506	CN(C)C(=O)SCC(=O)O
3.55	IUPAC digitized pKa	0	-1	CN(C)C(=O)SCC(=O)O	CN(C)C(=O)SCC(=O)[O-]	mol9506	CN(C)C(=O)SCC(=O)O
3.49000000953674	QSARToolbox	0	-1	CN(C)C(=O)SCC(=O)O	CN(C)C(=O)SCC(=O)[O-]	mol9506	CN(C)C(=O)SCC(=O)O
3.71	IUPAC digitized pKa	0	-1	CN(C)C(=S)NCC(=O)O	CN(C)C(=S)NCC(=O)[O-]	mol9508	CN(C)C(=S)NCC(=O)O
3.71000003814697	QSARToolbox	0	-1	CN(C)C(=S)NCC(=O)O	CN(C)C(=S)NCC(=O)[O-]	mol9508	CN(C)C(=S)NCC(=O)O
5.8	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
10.64	IUPAC digitized pKa	-3	-4	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.0	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.25	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
5.57	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
10.76	IUPAC digitized pKa	-3	-4	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
5.57000017166138	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CN(CC(=O)O)CP(=O)([O-])[O-]	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
2.125	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)CP(=O)(O)O,O=C([O-])C[NH+](CC(=O)[O-])CP(=O)(O)O,O=C(O)C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])O	O=C([O-])CN(CC(=O)O)CP(=O)([O-])O,O=C(O)CN(CC(=O)O)CP(=O)([O-])[O-],O=C([O-])C[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])C[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CN(CC(=O)[O-])CP(=O)(O)O	mol9509	O=C(O)CN(CC(=O)O)CP(=O)(O)O
11.56	IUPAC digitized pKa	0	-1	CNC(=S)OC(C)C	C[N-]C(=S)OC(C)C	mol9510	CNC(=S)OC(C)C
11.5600004196167	QSARToolbox	0	-1	CNC(=S)OC(C)C	C[N-]C(=S)OC(C)C	mol9510	CNC(=S)OC(C)C
8.03	IUPAC digitized pKa	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.68	IUPAC digitized pKa	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
7.90000009536743	QSARToolbox	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
2.0	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
7.69999980926514	QSARToolbox	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
10.5	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
1.79999995231628	QSARToolbox	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
10.0	QSARToolbox	-1	-2	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	CC(C)([S-])[C@H](N)C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
1.8	AttenGpKa training set	1	0	CC(C)(S)[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	mol9511	CC(C)(S)C(N)C(=O)O
7.9	AttenGpKa training set	0	-1	CC(C)(S)[C@H](N)C(=O)O,CC(C)(S)[C@H]([NH3+])C(=O)[O-],CC(C)([S-])[C@H]([NH3+])C(=O)O	CC(C)(S)[C@H](N)C(=O)[O-],CC(C)([S-])[C@H](N)C(=O)O,CC(C)([S-])[C@H]([NH3+])C(=O)[O-]	mol9511	CC(C)(S)C(N)C(=O)O
6.6	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
6.59999990463257	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
9.0	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
9.03	AttenGpKa training set	0	-1	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
6.77	AttenGpKa training set	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H]([NH3+])C(=O)N[O-],CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
8.28	IUPAC digitized pKa	1	0	NCCSSC[C@H]([NH3+])C(=O)O,N[C@@H](CSSCC[NH3+])C(=O)O,[NH3+]CCSSC[C@H]([NH3+])C(=O)[O-]	NCCSSC[C@H](N)C(=O)O,NCCSSC[C@H]([NH3+])C(=O)[O-],N[C@@H](CSSCC[NH3+])C(=O)[O-]	mol9513	NCCSSCC(N)C(=O)O
9.3	IUPAC digitized pKa	0	-1	NCCSSC[C@H](N)C(=O)O,NCCSSC[C@H]([NH3+])C(=O)[O-],N[C@@H](CSSCC[NH3+])C(=O)[O-]	NCCSSC[C@H](N)C(=O)[O-]	mol9513	NCCSSCC(N)C(=O)O
6.7	IUPAC digitized pKa	1	0	C[N+](C)(C)CC(=O)NO	C[N+](C)(C)CC(=O)N[O-]	mol9515	C[N+](C)(C)CC(=O)NO
6.69999980926514	QSARToolbox	1	0	C[N+](C)(C)CC(=O)NO	C[N+](C)(C)CC(=O)N[O-]	mol9515	C[N+](C)(C)CC(=O)NO
6.76	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)NO	C[N+](C)(C)CC(=O)N[O-]	mol9515	C[N+](C)(C)CC(=O)NO
2.13	IUPAC digitized pKa	0	-1	CCCS[P@](=O)(O)CC	C[CH-][P@@](=O)(O)SCCC	mol9519	CCCSP(=O)(O)CC
2.13000011444092	QSARToolbox	0	-1	CCCS[P@](=O)(O)CC	C[CH-][P@@](=O)(O)SCCC	mol9519	CCCSP(=O)(O)CC
5.79	IUPAC digitized pKa	0	-1	CC[NH+](CC)CP(=O)([O-])O,CCN(CC)CP(=O)(O)O	CC[NH+](CC)CP(=O)([O-])[O-],CCN(CC)CP(=O)([O-])O	mol9520	CCN(CC)CP(=O)(O)O
12.32	IUPAC digitized pKa	-1	-2	CC[NH+](CC)CP(=O)([O-])[O-],CCN(CC)CP(=O)([O-])O	CCN(CC)CP(=O)([O-])[O-]	mol9520	CCN(CC)CP(=O)(O)O
4.98	IUPAC digitized pKa	0	-1	O=P([O-])(O)C[NH+](CCO)CCO,O=P(O)(O)CN(CCO)CCO	O=P([O-])([O-])C[NH+](CCO)CCO,O=P([O-])(O)CN(CCO)CCO	mol9521	O=P(O)(O)CN(CCO)CCO
9.46	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])C[NH+](CCO)CCO,O=P([O-])(O)CN(CCO)CCO	O=P([O-])([O-])CN(CCO)CCO	mol9521	O=P(O)(O)CN(CCO)CCO
5.06	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.1	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.5	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.25	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.72	IUPAC digitized pKa	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
3.765	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
4.78	AttenGpKa training set	0	-1	O=c1c(O)c(O)c(=O)c(=O)c1=O	O=c1c([O-])c(O)c(=O)c(=O)c1=O	mol9523	O=c1c(O)c(O)c(=O)c(=O)c1=O
1.94	IUPAC digitized pKa	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
1.9400001	OCHEM	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
1.94000005722046	QSARToolbox	0	-1	CC#CC#CC(=O)O	CC#CC#CC(=O)[O-]	mol9524	CC#CC#CC(=O)O
3.26	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(=O)oc1	O=C([O-])c1ccc(=O)oc1	mol9525	O=C(O)c1ccc(=O)oc1
3.25999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(=O)oc1	O=C([O-])c1ccc(=O)oc1	mol9525	O=C(O)c1ccc(=O)oc1
1.5	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)cco1	O=C([O-])c1cc(=O)cco1	mol9526	O=C(O)c1cc(=O)cco1
7.67	IUPAC digitized pKa	-1	-2	O=C([O-])c1occc(=O)c1O,O=C(O)c1occc(=O)c1[O-]	O=C([O-])c1occc(=O)c1[O-]	mol9531	O=C(O)c1occc(=O)c1O
7.29	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(=O)c([O-])co1,O=C([O-])c1cc(=O)c(O)co1	O=C([O-])c1cc(=O)c([O-])co1	mol9532	O=C(O)c1cc(=O)c(O)co1
7.75	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(=O)c([O-])co1,O=C([O-])c1cc(=O)c(O)co1	O=C([O-])c1cc(=O)c([O-])co1	mol9532	O=C(O)c1cc(=O)c(O)co1
7.68	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(=O)c([O-])co1,O=C([O-])c1cc(=O)c(O)co1	O=C([O-])c1cc(=O)c([O-])co1	mol9532	O=C(O)c1cc(=O)c(O)co1
4.8	IUPAC digitized pKa	-1	-2	O=C1C([O-])=C(O)C(=O)C(O)=C1O	O=C1C([O-])=C(O)C(=O)C([O-])=C1O,O=C1C([O-])=C(O)C(=O)C(O)=C1[O-],O=C1C([O-])=C([O-])C(=O)C(O)=C1O	mol9533	O=C1C(O)=C(O)C(=O)C(O)=C1O
6.8	IUPAC digitized pKa	-2	-3	O=C1C([O-])=C(O)C(=O)C([O-])=C1O,O=C1C([O-])=C(O)C(=O)C(O)=C1[O-],O=C1C([O-])=C([O-])C(=O)C(O)=C1O	O=C1C([O-])=C([O-])C(=O)C(O)=C1[O-]	mol9533	O=C1C(O)=C(O)C(=O)C(O)=C1O
-0.06	IUPAC digitized pKa	1	0	N#Cc1cc2[nH][nH+]nc2nc1N,N#Cc1cc2[nH]nnc2[nH+]c1N,N#Cc1cc2[nH]n[nH+]c2nc1N,N#Cc1cc2[nH]nnc2nc1[NH3+]	N#Cc1cc2[nH]nnc2nc1N	mol9534	N#Cc1cc2[nH]nnc2nc1N
6.53	IUPAC digitized pKa	0	-1	N#Cc1cc2[nH]nnc2nc1N	N#Cc1cc2[n-]nnc2nc1N	mol9534	N#Cc1cc2[nH]nnc2nc1N
9.994	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.02	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.97	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.9	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.78	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.66	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.55	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.86	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.98	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.8	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.04	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.79	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.85	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.62	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.334	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.248	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.167	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.091	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.952	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.853	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.92	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.74	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.69	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.64	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.59	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.54	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.49	IUPAC digitized pKa	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.9399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.98999977111816	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.94999980926514	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.89999961853027	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.4399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.96000003814697	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.2200002670288	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.6400003433228	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.90999984741211	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.55000019073486	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0200004577637	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.6199998855591	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.88000011444092	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.210000038147	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4499998092651	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.8999996185303	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.2399997711182	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.2600002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.92000007629395	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.6899995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.5100002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4799995422363	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.97000026702881	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.0100002288818	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.8100004196167	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.81999969482422	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
13.3800001144409	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.97999954223633	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.85999965667725	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
13.5200004577637	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.1700000762939	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.1199998855591	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
10.4399995803833	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.5	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
11.5500001907349	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
12.0299997329712	QSARToolbox	0	-1	Oc1ccccc1	[O-]c1ccccc1	mol1853	Oc1ccccc1
9.34	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.37	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
13.7	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.43	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.45	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
12.8	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.229	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
13.05	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.3	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.23	IUPAC digitized pKa	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.33	Datawarrior	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.56	Datawarrior	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.3299999	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.125	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.8	OCHEM	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.4	OCHEM	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
12.6000003814697	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.44999980926514	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.34000015258789	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.47999954223633	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27999973297119	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.5799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.6099996566772	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.85000038146973	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.11999988555908	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.27000045776367	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.2299995422363	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.25	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
13.4300003051758	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.7399997711182	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.26000022888184	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.460000038147	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.14999961853027	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
11.5600004196167	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.0799999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
11.8299999237061	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
12.8000001907349	QSARToolbox	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
10.3299999237061	QSARToolbox	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
9.36	AttenGpKa training set	0	-1	Oc1ccccc1O	[O-]c1ccccc1O	mol2466	Oc1ccccc1O
12.66	AttenGpKa training set	-1	-2	[O-]c1ccccc1O	[O-]c1ccccc1[O-]	mol2466	Oc1ccccc1O
9.2	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.27	IUPAC digitized pKa	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.3	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.06	IUPAC digitized pKa	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.32	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.56	Datawarrior	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.32	Datawarrior	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.44	OCHEM	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.21	OCHEM	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.5600004	OCHEM	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.15	OCHEM	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.0	OCHEM	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
10.1	OCHEM	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.4	Baltruschat ChEMBL	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.1000003814697	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.4399995803833	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.31999969482422	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
10.0600004196167	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.52000045776367	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.8100004196167	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
9.14999961853027	QSARToolbox	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
11.3199996948242	QSARToolbox	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
11.08	AttenGpKa training set	-1	-2	[O-]c1cccc(O)c1	[O-]c1cccc([O-])c1	mol1397	Oc1cccc(O)c1
9.25	AttenGpKa training set	0	-1	Oc1cccc(O)c1	[O-]c1cccc(O)c1	mol1397	Oc1cccc(O)c1
10.01	IUPAC digitized pKa	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.66	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.91	IUPAC digitized pKa	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.56	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.97	IUPAC digitized pKa	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.49	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
11.44	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.85	IUPAC digitized pKa	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.39	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.82	IUPAC digitized pKa	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
9.93	Datawarrior	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.57	Datawarrior	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.85	Organic Oxygen Acids and Nitrogen Bases	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.9300003	OCHEM	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.4	OCHEM	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.2	OCHEM	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.3999996185303	QSARToolbox	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.8999996185303	QSARToolbox	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
9.85000038146973	QSARToolbox	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
9.96000003814697	QSARToolbox	0	-1	Oc1ccc(O)cc1	[O-]c1ccc(O)cc1	mol1398	Oc1ccc(O)cc1
11.48	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
10.325	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1	[O-]c1ccc([O-])cc1	mol1398	Oc1ccc(O)cc1
4.2	IUPAC digitized pKa	0	-1	CC#C/C=C/C(=O)O	CC#C/C=C/C(=O)[O-]	mol9536	CC#C/C=C/C(=O)O
4.19999980926514	QSARToolbox	0	-1	CC#C/C=C/C(=O)O	CC#C/C=C/C(=O)[O-]	mol9536	CC#C/C=C/C(=O)O
2.67	IUPAC digitized pKa	0	-1	CC=CC#CC(=O)O	CC=CC#CC(=O)[O-]	mol9537	CC=CC#CC(=O)O
2.6700001	OCHEM	0	-1	CC=CC#CC(=O)O	CC=CC#CC(=O)[O-]	mol9537	CC=CC#CC(=O)O
3.39	IUPAC digitized pKa	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
3.41	Datawarrior	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
3.4100001	OCHEM	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
3.41000008583069	QSARToolbox	0	-1	C=CC#CCC(=O)O	C=CC#CCC(=O)[O-]	mol9538	C=CC#CCC(=O)O
9.28	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.34	IUPAC digitized pKa	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.05	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.19	IUPAC digitized pKa	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.12	IUPAC digitized pKa	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
8.97	Datawarrior	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.2	Datawarrior	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.01	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
9.03	OCHEM	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
8.9700003	OCHEM	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
14.0	OCHEM	-2	-3	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	[O-]c1cccc([O-])c1[O-]	mol9539	Oc1cccc(O)c1O
10.9	OCHEM	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.01000022888184	QSARToolbox	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
11.6400003433228	QSARToolbox	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
12.539999961853	QSARToolbox	-2	-3	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	[O-]c1cccc([O-])c1[O-]	mol9539	Oc1cccc(O)c1O
13.5	AttenGpKa training set	-2	-3	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	[O-]c1cccc([O-])c1[O-]	mol9539	Oc1cccc(O)c1O
11.06333333	AttenGpKa training set	-1	-2	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	[O-]c1cccc([O-])c1O,[O-]c1cccc(O)c1[O-]	mol9539	Oc1cccc(O)c1O
9.002	AttenGpKa training set	0	-1	Oc1cccc(O)c1O	[O-]c1cccc(O)c1O,[O-]c1c(O)cccc1O	mol9539	Oc1cccc(O)c1O
9.08	IUPAC digitized pKa	0	-1	Oc1ccc(O)c(O)c1	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	mol9540	Oc1ccc(O)c(O)c1
11.82	IUPAC digitized pKa	-2	-3	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	[O-]c1ccc([O-])c([O-])c1	mol9540	Oc1ccc(O)c(O)c1
9.1	OCHEM	0	-1	Oc1ccc(O)c(O)c1	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	mol9540	Oc1ccc(O)c(O)c1
11.8	OCHEM	-2	-3	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	[O-]c1ccc([O-])c([O-])c1	mol9540	Oc1ccc(O)c(O)c1
12.9	AttenGpKa training set	-2	-3	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	[O-]c1ccc([O-])c([O-])c1	mol9540	Oc1ccc(O)c(O)c1
9.15	AttenGpKa training set	0	-1	Oc1ccc(O)c(O)c1	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	mol9540	Oc1ccc(O)c(O)c1
11.17333333	AttenGpKa training set	-1	-2	[O-]c1ccc(O)cc1O,[O-]c1ccc(O)c(O)c1,[O-]c1cc(O)ccc1O	[O-]c1ccc(O)c([O-])c1,[O-]c1ccc([O-])c(O)c1,[O-]c1ccc(O)cc1[O-]	mol9540	Oc1ccc(O)c(O)c1
7.97	IUPAC digitized pKa	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.23	IUPAC digitized pKa	-1	-2	[O-]c1cc(O)cc(O)c1	[O-]c1cc([O-])cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.83	Datawarrior	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
14.1	Datawarrior	-2	-3	[O-]c1cc([O-])cc(O)c1	[O-]c1cc([O-])cc([O-])c1	mol8747	Oc1cc(O)cc(O)c1
8.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.8299999	OCHEM	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.41	OCHEM	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.44999980926514	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.35000038146973	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.80000019073486	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.88000011444092	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
9.0	QSARToolbox	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
13.55	AttenGpKa training set	-2	-3	[O-]c1cc([O-])cc(O)c1	[O-]c1cc([O-])cc([O-])c1	mol8747	Oc1cc(O)cc(O)c1
9.543333333	AttenGpKa training set	-1	-2	[O-]c1cc(O)cc(O)c1	[O-]c1cc([O-])cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.2925	AttenGpKa training set	0	-1	Oc1cc(O)cc(O)c1	[O-]c1cc(O)cc(O)c1	mol8747	Oc1cc(O)cc(O)c1
8.36	IUPAC digitized pKa	0	-1	Cc1occc(=O)c1O	Cc1occc(=O)c1[O-]	mol9541	Cc1occc(=O)c1O
8.66	IUPAC digitized pKa	0	-1	Cc1occc(=O)c1O	Cc1occc(=O)c1[O-]	mol9541	Cc1occc(=O)c1O
7.88	IUPAC digitized pKa	0	-1	Cc1occc(=O)c1O	Cc1occc(=O)c1[O-]	mol9541	Cc1occc(=O)c1O
8.4	AttenGpKa training set	0	-1	Cc1occc(=O)c1O	Cc1occc(=O)c1[O-]	mol9541	Cc1occc(=O)c1O
7.75	IUPAC digitized pKa	0	-1	O=c1c(O)cocc1CO	O=c1c([O-])cocc1CO	mol9543	O=c1c(O)cocc1CO
9.0	IUPAC digitized pKa	0	-1	Oc1c(O)c(O)c(O)c(O)c1O	[O-]c1c(O)c(O)c(O)c(O)c1O	mol9544	Oc1c(O)c(O)c(O)c(O)c1O
2.26	IUPAC digitized pKa	0	-1	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@H](C(=O)O)[C@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)O1	mol9545	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
4.5	IUPAC digitized pKa	-1	-2	O=C1C[C@H](C(=O)O)[C@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)O1	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])O1	mol9545	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
2.25999999046326	QSARToolbox	0	-1	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@H](C(=O)O)[C@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)O1	mol9545	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)O1
2.13	IUPAC digitized pKa	0	-1	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@H](C(=O)[O-])O1	mol9546	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1
3.95	IUPAC digitized pKa	-1	-2	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@H](C(=O)[O-])O1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O1	mol9546	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1
2.13000011444092	QSARToolbox	0	-1	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@H](C(=O)[O-])O1	mol9546	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)O1
6.615	IUPAC digitized pKa	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.62	IUPAC digitized pKa	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.43	IUPAC digitized pKa	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.37	Datawarrior	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.5	OCHEM	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.6	OCHEM	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.3699999	OCHEM	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
5.90000009536743	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.61999988555908	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
8.19999980926514	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
5.98000001907349	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.51000022888184	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.19999980926514	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.30000019073486	QSARToolbox	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
6.525	AttenGpKa training set	0	-1	Sc1ccccc1	[S-]c1ccccc1	mol2580	Sc1ccccc1
4.09	IUPAC digitized pKa	0	-1	O=C(O)C12CC(C1)C2	O=C([O-])C12CC(C1)C2	mol9547	O=C(O)C12CC(C1)C2
8.05000019073486	QSARToolbox	0	-1	O=C(O)C12CC(C1)C2	O=C([O-])C12CC(C1)C2	mol9547	O=C(O)C12CC(C1)C2
4.02	AttenGpKa training set	0	-1	O=C(O)C12CC(C1)C2	O=C([O-])C12CC(C1)C2	mol9547	O=C(O)C12CC(C1)C2
2.8	IUPAC digitized pKa	0	-1	CC1=C(O)[C@@H](C)C1=O	CC1=C([O-])[C@@H](C)C1=O	mol9548	CC1=C(O)C(C)C1=O
5.25	IUPAC digitized pKa	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.07	Caine	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.26	Datawarrior	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.2600002	OCHEM	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.26000022888184	QSARToolbox	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.266666667	AttenGpKa training set	0	-1	O=C1CCCC(=O)C1	O=C1[CH-]C(=O)CCC1,O=C1[CH-]CCC(=O)C1	mol2726	O=C1CCCC(=O)C1
5.83	IUPAC digitized pKa	0	-1	O=C[C@@H]1CCCC1=O	O=C[C@@H]1CC[CH-]C1=O,O=C[C-]1CCCC1=O	mol9550	O=CC1CCCC1=O
5.8299999	OCHEM	0	-1	O=C[C@@H]1CCCC1=O	O=C[C@@H]1CC[CH-]C1=O,O=C[C-]1CCCC1=O	mol9550	O=CC1CCCC1=O
9.6	IUPAC digitized pKa	0	-1	C[C@H]1CC=C(O)C1=O	C[C-]1CC=C(O)C1=O,C[C@H]1CC=C([O-])C1=O,C[C@H]1[CH-]C=C(O)C1=O	mol9551	CC1CC=C(O)C1=O
3.67	IUPAC digitized pKa	0	-1	C[C@]1(C(=O)O)C[C@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@H]1C(=O)O,C[C@]1(C(=O)O)C[C@H]1C(=O)[O-]	mol9552	C[C@]1(C(=O)O)C[C@H]1C(=O)O
6.47	IUPAC digitized pKa	-1	-2	C[C@]1(C(=O)[O-])C[C@H]1C(=O)O,C[C@]1(C(=O)O)C[C@H]1C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@H]1C(=O)[O-]	mol9552	C[C@]1(C(=O)O)C[C@H]1C(=O)O
3.93	IUPAC digitized pKa	0	-1	C[C@@]1(C(=O)O)C[C@H]1C(=O)O	C[C@@]1(C(=O)O)C[C@H]1C(=O)[O-],C[C@@]1(C(=O)[O-])C[C@H]1C(=O)O	mol9553	C[C@@]1(C(=O)O)C[C@H]1C(=O)O
5.3	IUPAC digitized pKa	-1	-2	C[C@@]1(C(=O)O)C[C@H]1C(=O)[O-],C[C@@]1(C(=O)[O-])C[C@H]1C(=O)O	C[C@@]1(C(=O)[O-])C[C@H]1C(=O)[O-]	mol9553	C[C@@]1(C(=O)O)C[C@H]1C(=O)O
3.80999994277954	QSARToolbox	0	-1	C[C@@]1(C(=O)O)C[C@H]1C(=O)O	C[C@@]1(C(=O)O)C[C@H]1C(=O)[O-],C[C@@]1(C(=O)[O-])C[C@H]1C(=O)O	mol9553	C[C@@]1(C(=O)O)C[C@H]1C(=O)O
4.59	IUPAC digitized pKa	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
4.6	Datawarrior	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
4.5999999	OCHEM	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
4.59999990463257	QSARToolbox	0	-1	C#CCCCC(=O)O	C#CCCCC(=O)[O-]	mol9556	C#CCCCC(=O)O
4.25	IUPAC digitized pKa	0	-1	O=C1CC[C@@H](C(=O)O)C1	O=C1CC[C@@H](C(=O)[O-])C1	mol9557	O=C1CCC(C(=O)O)C1
4.16	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)O	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
6.23	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)[O-]	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
4.19999980926514	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)[O-]	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
4.086666667	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)O	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
6.226666667	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CC[C@H]1C(=O)O	O=C([O-])[C@H]1CC[C@H]1C(=O)[O-]	mol9560	O=C(O)[C@H]1CC[C@H]1C(=O)O
3.94	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
5.55	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
3.833333333	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
5.596666667	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol9561	O=C(O)[C@@H]1CC[C@H]1C(=O)O
4.08	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
5.12	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
5.31	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
4.03	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol9562	O=C(O)[C@H]1C[C@@H](C(=O)O)C1
4.11	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
5.15	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)[O-])C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
5.28	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)[O-])C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
3.81	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@H](C(=O)O)C1	mol9563	O=C(O)[C@H]1C[C@H](C(=O)O)C1
2.86	IUPAC digitized pKa	0	-1	CC(=O)[C@@H](CC(=O)O)C(=O)O	CC(=O)[C@@H](CC(=O)O)C(=O)[O-],CC(=O)[C@@H](CC(=O)[O-])C(=O)O	mol9566	CC(=O)C(CC(=O)O)C(=O)O
4.57	IUPAC digitized pKa	-1	-2	CC(=O)[C@@H](CC(=O)O)C(=O)[O-],CC(=O)[C@@H](CC(=O)[O-])C(=O)O	CC(=O)[C@@H](CC(=O)[O-])C(=O)[O-]	mol9566	CC(=O)C(CC(=O)O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	CC(=O)[C@@H](CC(=O)O)C(=O)O	CC(=O)[C@@H](CC(=O)O)C(=O)[O-],CC(=O)[C@@H](CC(=O)[O-])C(=O)O	mol9566	CC(=O)C(CC(=O)O)C(=O)O
1.77	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(=O)C(=O)O	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
4.62	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	CC(C)(C(=O)[O-])C(=O)C(=O)[O-]	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
1.76999998092651	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)C(=O)O	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
4.61999988555908	QSARToolbox	-1	-2	CC(C)(C(=O)O)C(=O)C(=O)[O-],CC(C)(C(=O)[O-])C(=O)C(=O)O	CC(C)(C(=O)[O-])C(=O)C(=O)[O-]	mol9567	CC(C)(C(=O)O)C(=O)C(=O)O
4.49	IUPAC digitized pKa	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
12.72	IUPAC digitized pKa	-3	-4	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1[O-]	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.04	IUPAC digitized pKa	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.34	IUPAC digitized pKa	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
3.57	IUPAC digitized pKa	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.98	IUPAC digitized pKa	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.56	IUPAC digitized pKa	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
12.22	IUPAC digitized pKa	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.13	OCHEM	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.39	OCHEM	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.17	OCHEM	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.57	OCHEM	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.19999980926514	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.789999961853	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.21000003814697	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.0	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.09999990463257	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
4.17000007629395	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.4700002670288	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
3.97000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.8199996948242	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.5699996948242	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
11.5600004196167	QSARToolbox	-2	-3	O=C1O[C@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol2545	O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
1.73	IUPAC digitized pKa	0	-1	C[C@@](O)(CC(=O)C(=O)O)C(=O)O	C[C@@](O)(CC(=O)C(=O)O)C(=O)[O-],C[C@@](O)(CC(=O)C(=O)[O-])C(=O)O	mol9568	CC(O)(CC(=O)C(=O)O)C(=O)O
3.72	IUPAC digitized pKa	-1	-2	C[C@@](O)(CC(=O)C(=O)O)C(=O)[O-],C[C@@](O)(CC(=O)C(=O)[O-])C(=O)O	C[C@@](O)(CC(=O)C(=O)[O-])C(=O)[O-]	mol9568	CC(O)(CC(=O)C(=O)O)C(=O)O
3.47	IUPAC digitized pKa	0	-1	O=C(O)CC(CC(=O)O)C(=O)O	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
4.54	IUPAC digitized pKa	-1	-2	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
5.89	IUPAC digitized pKa	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
3.67	AttenGpKa training set	0	-1	O=C(O)CC(CC(=O)O)C(=O)O	O=C(O)CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)O)C(=O)O	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
4.87	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
6.38	AttenGpKa training set	-2	-3	O=C([O-])CC(CC(=O)O)C(=O)[O-],O=C([O-])CC(CC(=O)[O-])C(=O)O	O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	mol9569	O=C(O)CC(CC(=O)O)C(=O)O
3.287	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.714	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
6.396	IUPAC digitized pKa	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
3.28999996185303	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.71000003814697	QSARToolbox	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
6.40000009536743	QSARToolbox	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
3.29	AttenGpKa training set	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
4.71	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
6.4	AttenGpKa training set	-2	-3	O=C([O-])C[C@H](C(=O)O)[C@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)O	O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol9570	O=C(O)CC(C(=O)O)C(O)C(=O)O
2.96	IUPAC digitized pKa	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.38	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.68	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
2.63	IUPAC digitized pKa	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.11	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.34	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
2.87	IUPAC digitized pKa	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.35	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.44	IUPAC digitized pKa	-1	-2	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.02	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.55	IUPAC digitized pKa	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.128	OCHEM	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.08999991416931	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.13000011444092	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.76000022888184	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.40000009536743	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.03999996185303	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.75	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.40999984741211	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.76999998092651	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.86999988555908	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.42000007629395	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.3899998664856	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.0699999332428	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.48999977111816	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.73999977111816	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.59999990463257	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.05999994277954	QSARToolbox	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.59000015258789	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.26000022888184	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
5.82000017166138	QSARToolbox	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
4.575	AttenGpKa training set	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
3.105	AttenGpKa training set	0	-1	O=C(O)CC(O)(CC(=O)O)C(=O)O	O=C([O-])CC(O)(CC(=O)O)C(=O)O,O=C(O)CC(O)(CC(=O)O)C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
6.25	AttenGpKa training set	-2	-3	O=C([O-])CC(O)(CC(=O)[O-])C(=O)O,O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	mol9571	O=C(O)CC(O)(CC(=O)O)C(=O)O
9.36	IUPAC digitized pKa	0	-1	CCC(=O)CC(C)=O	C[CH-]C(=O)CC(C)=O,[CH2-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(C)=O	mol9572	CCC(=O)CC(C)=O
9.3599997	OCHEM	0	-1	CCC(=O)CC(C)=O	C[CH-]C(=O)CC(C)=O,[CH2-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(C)=O	mol9572	CCC(=O)CC(C)=O
9.35999965667725	QSARToolbox	0	-1	CCC(=O)CC(C)=O	C[CH-]C(=O)CC(C)=O,[CH2-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(C)=O	mol9572	CCC(=O)CC(C)=O
4.63	IUPAC digitized pKa	0	-1	CCC/C=C\C(=O)O	CCC/C=C\C(=O)[O-]	mol9574	CCC/C=C\C(=O)O
4.75	IUPAC digitized pKa	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
4.71	Datawarrior	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
4.74	OCHEM	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
4.7	AttenGpKa training set	0	-1	CCC/C=C/C(=O)O	CCC/C=C/C(=O)[O-]	mol9575	CCC/C=C/C(=O)O
10.95	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.87	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.74	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.7	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
11.06	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.79	Datawarrior	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8000001907349	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.6999998092651	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8199996948242	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.205	AttenGpKa training set	0	-1	CC(=O)C(C)C(C)=O	[CH2-]C(=O)C(C)C(C)=O,CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
4.155	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
3.97	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.041	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
3.924	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
3.9	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
3.928	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
3.967	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.005	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.05	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.076	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.11	Datawarrior	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.1100001	OCHEM	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
4.1325	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCC1	O=C([O-])C1(O)CCCC1	mol9577	O=C(O)C1(O)CCCC1
10.64	IUPAC digitized pKa	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
10.68	IUPAC digitized pKa	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
10.49	IUPAC digitized pKa	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
10.7	IUPAC digitized pKa	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
10.66	Datawarrior	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
10.6800003051758	QSARToolbox	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
11.4075	AttenGpKa training set	0	-1	CCOC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(C)=O	mol9578	CCOC(=O)CC(C)=O
4.8	IUPAC digitized pKa	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.66	Datawarrior	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.6599998	OCHEM	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
4.65999984741211	QSARToolbox	0	-1	CC(=O)CCCC(=O)O	CC(=O)CCCC(=O)[O-]	mol2568	CC(=O)CCCC(=O)O
3.8	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
3.84	Datawarrior	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
3.8399999	OCHEM	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
3.88000011444092	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCCO1	O=C([O-])[C@@H]1CCCCO1	mol9579	O=C(O)C1CCCCO1
4.42	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCC(=O)O	O=C([O-])CCCCC(=O)[O-]	mol750	O=C(O)CCCCC(=O)O
5.41	IUPAC digitized pKa	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.44	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCC(=O)O	O=C([O-])CCCCC(=O)[O-]	mol750	O=C(O)CCCCC(=O)O
5.44	IUPAC digitized pKa	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.28	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCC(=O)O	O=C([O-])CCCCC(=O)[O-]	mol750	O=C(O)CCCCC(=O)O
5.0	IUPAC digitized pKa	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.43	IUPAC digitized pKa	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.45	IUPAC digitized pKa	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.44	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.42	OCHEM	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.43	OCHEM	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.58	OCHEM	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.7	OCHEM	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.48999977111816	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.44000005722046	QSARToolbox	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
5.395	AttenGpKa training set	0	-1	O=C(O)CCCCC(=O)O	O=C([O-])CCCCC(=O)O	mol750	O=C(O)CCCCC(=O)O
4.36	IUPAC digitized pKa	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
5.37	IUPAC digitized pKa	-1	-2	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	C[C@H](CCC(=O)[O-])C(=O)[O-]	mol9581	CC(CCC(=O)O)C(=O)O
4.25	QSARToolbox	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
4.1100001335144	QSARToolbox	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
4.6	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)C(=O)O	C[C@H](CCC(=O)O)C(=O)[O-],C[C@H](CCC(=O)[O-])C(=O)O	mol9581	CC(CCC(=O)O)C(=O)O
4.35	IUPAC digitized pKa	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.44	IUPAC digitized pKa	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
4.27	IUPAC digitized pKa	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.37	IUPAC digitized pKa	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
4.24	OCHEM	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.65	OCHEM	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.25	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.23999977111816	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.32999992370606	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.36999988555908	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.40999984741211	QSARToolbox	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
4.3	AttenGpKa training set	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.83	AttenGpKa training set	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
2.2	IUPAC digitized pKa	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.55	IUPAC digitized pKa	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
3.0	OCHEM	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.1	OCHEM	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
2.85999989509583	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
2.20000004768372	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
2.80999994277954	QSARToolbox	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.40999984741211	QSARToolbox	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
2.86	AttenGpKa training set	0	-1	CCC(C)(C(=O)O)C(=O)O	CCC(C)(C(=O)[O-])C(=O)O	mol9583	CCC(C)(C(=O)O)C(=O)O
6.41	AttenGpKa training set	-1	-2	CCC(C)(C(=O)[O-])C(=O)O	CCC(C)(C(=O)[O-])C(=O)[O-]	mol9583	CCC(C)(C(=O)O)C(=O)O
2.92	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
5.88	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
3.43	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
6.36	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
2.94	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
3.3	OCHEM	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
5.58	OCHEM	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
2.94000005722046	QSARToolbox	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
5.88000011444092	QSARToolbox	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
2.935	AttenGpKa training set	0	-1	CC(C)C(C(=O)O)C(=O)O	CC(C)C(C(=O)[O-])C(=O)O	mol9584	CC(C)C(C(=O)O)C(=O)O
5.84	AttenGpKa training set	-1	-2	CC(C)C(C(=O)[O-])C(=O)O	CC(C)C(C(=O)[O-])C(=O)[O-]	mol9584	CC(C)C(C(=O)O)C(=O)O
3.0	IUPAC digitized pKa	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.84	IUPAC digitized pKa	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
2.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
2.97	OCHEM	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
3.3	OCHEM	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.54	OCHEM	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
2.99000000953674	QSARToolbox	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.84000015258789	QSARToolbox	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
2.985	AttenGpKa training set	0	-1	CCCC(C(=O)O)C(=O)O	CCCC(C(=O)[O-])C(=O)O	mol9585	CCCC(C(=O)O)C(=O)O
5.76	AttenGpKa training set	-1	-2	CCCC(C(=O)[O-])C(=O)O	CCCC(C(=O)[O-])C(=O)[O-]	mol9585	CCCC(C(=O)O)C(=O)O
3.44	IUPAC digitized pKa	0	-1	CC(C)(OCC(=O)O)C(=O)O	CC(C)(OCC(=O)O)C(=O)[O-],CC(C)(OCC(=O)[O-])C(=O)O	mol9586	CC(C)(OCC(=O)O)C(=O)O
4.87	IUPAC digitized pKa	-1	-2	CC(C)(OCC(=O)O)C(=O)[O-],CC(C)(OCC(=O)[O-])C(=O)O	CC(C)(OCC(=O)[O-])C(=O)[O-]	mol9586	CC(C)(OCC(=O)O)C(=O)O
2.54	IUPAC digitized pKa	0	-1	CCCC(O)(C(=O)O)C(=O)O	CCCC(O)(C(=O)[O-])C(=O)O	mol9588	CCCC(O)(C(=O)O)C(=O)O
4.64	IUPAC digitized pKa	-1	-2	CCCC(O)(C(=O)[O-])C(=O)O	CCCC(O)(C(=O)[O-])C(=O)[O-]	mol9588	CCCC(O)(C(=O)O)C(=O)O
3.15	IUPAC digitized pKa	-1	-2	O=C([O-])COCCOCC(=O)O	O=C([O-])COCCOCC(=O)[O-]	mol9589	O=C(O)COCCOCC(=O)O
3.97	IUPAC digitized pKa	0	-1	O=C(O)COCCOCC(=O)O	O=C([O-])COCCOCC(=O)O	mol9589	O=C(O)COCCOCC(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)COCCOCC(=O)O	O=C([O-])COCCOCC(=O)O	mol9589	O=C(O)COCCOCC(=O)O
3.08	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.63	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.29	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
4.41	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9590	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
3.26	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	mol9591	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O
4.13	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	mol9591	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O
3.01	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9592	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
3.94	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9592	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	mol9592	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
4.93	IUPAC digitized pKa	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.03	Datawarrior	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.0300002	OCHEM	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
4.98	OCHEM	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
4.92999982833862	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.30000019073486	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.03000020980835	QSARToolbox	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC(C)(C)C(=O)O	CCC(C)(C)C(=O)[O-]	mol9593	CCC(C)(C)C(=O)O
4.8	IUPAC digitized pKa	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.85	IUPAC digitized pKa	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.88	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.8499999	OCHEM	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.849	OCHEM	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.865	OCHEM	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.825	OCHEM	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.84999990463257	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.84000015258789	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.94999980926514	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCCCC(=O)O	CCCCCC(=O)[O-]	mol1779	CCCCCC(=O)O
4.742	IUPAC digitized pKa	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.782	IUPAC digitized pKa	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.877	IUPAC digitized pKa	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.78999996185303	QSARToolbox	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.75	AttenGpKa training set	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol9594	CCCC(C)C(=O)O
4.752	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.766	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.821	IUPAC digitized pKa	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.84	Datawarrior	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.8400002	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.83	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.84000015258789	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.82999992370606	QSARToolbox	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
4.76	AttenGpKa training set	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol9595	CCC(C)CC(=O)O
12.89	IUPAC digitized pKa	0	-1	O=CC[C@@H](O)[C@H](O)[C@H](O)CO	O=CC[C@@H](O)[C@H]([O-])[C@H](O)CO,O=CC[C@@H](O)[C@H](O)[C@H](O)C[O-],O=CC[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[CH-][C@@H](O)[C@H](O)[C@H](O)CO,O=CC[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9596	O=CC[C@@H](O)[C@H](O)[C@H](O)CO
12.52	IUPAC digitized pKa	0	-1	O=CC[C@@H](O)[C@H](O)[C@H](O)CO	O=CC[C@@H](O)[C@H]([O-])[C@H](O)CO,O=CC[C@@H](O)[C@H](O)[C@H](O)C[O-],O=CC[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[CH-][C@@H](O)[C@H](O)[C@H](O)CO,O=CC[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9596	O=CC[C@@H](O)[C@H](O)[C@H](O)CO
12.28	IUPAC digitized pKa	0	-1	O=CC[C@@H](O)[C@H](O)[C@H](O)CO	O=CC[C@@H](O)[C@H]([O-])[C@H](O)CO,O=CC[C@@H](O)[C@H](O)[C@H](O)C[O-],O=CC[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[CH-][C@@H](O)[C@H](O)[C@H](O)CO,O=CC[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9596	O=CC[C@@H](O)[C@H](O)[C@H](O)CO
12.51	IUPAC digitized pKa	0	-1	O=CC[C@@H](O)[C@H](O)[C@H](O)CO	O=CC[C@@H](O)[C@H]([O-])[C@H](O)CO,O=CC[C@@H](O)[C@H](O)[C@H](O)C[O-],O=CC[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[CH-][C@@H](O)[C@H](O)[C@H](O)CO,O=CC[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9596	O=CC[C@@H](O)[C@H](O)[C@H](O)CO
12.53	IUPAC digitized pKa	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
12.03	IUPAC digitized pKa	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
12.27	IUPAC digitized pKa	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
11.6800003051758	QSARToolbox	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
13.2399997711182	QSARToolbox	-1	-2	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C(CO)[C-]([O-])[C@H](O)[C@H](O)CO,O=C(CO)[C-](O)[C@H](O)[C@H]([O-])CO,O=C([CH-][O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C-](O)[C@H](O)[C@H](O)CO,O=C(C[O-])[C-](O)[C@H](O)[C@H](O)CO,O=C([CH-]O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(C[O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C([CH-]O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C(CO)[C-](O)[C@H]([O-])[C@H](O)CO,O=C(C[O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C(C[O-])[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
12.3	AttenGpKa training set	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(C[O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(CO)[C-](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(CO)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(CO)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9597	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
12.82	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=C[C-](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H]([O-])CO	mol9598	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
12.35	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=C[C-](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H]([O-])CO	mol9598	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
12.48	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=C[C-](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@@H]([O-])[C@H]([O-])CO	mol9598	O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
12.46	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.72	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.28	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.38	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.34	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
11.8	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
13.3000001907349	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.4300003051758	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.1800003051758	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.3400001525879	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.1999998092651	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.0699996948242	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.3	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO	mol9599	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.45	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO	mol9600	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
12.08	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO	mol9600	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
11.81	IUPAC digitized pKa	-1	-2	O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-],O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C@@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C[C@@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C[C@@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO	mol9600	O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.76	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.62	OCHEM	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.47000002861023	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.75999999046326	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.85999989509583	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.40000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.70000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
3.75	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol3062	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
13.29	IUPAC digitized pKa	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	[O-][C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol9601	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
13.5	QSARToolbox	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	[O-][C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol9601	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
13.0	IUPAC digitized pKa	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO	mol9602	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
13.5699996948242	QSARToolbox	-1	-2	[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO	[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,[O-][C@@H]([C@H](O)[C@H]([O-])CO)[C@@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H]([O-])CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H]([O-])CO,[O-][C@@H]([C@H]([O-])[C@@H](O)CO)[C@H](O)CO,[O-]C[C@@H]([O-])[C@@H](O)[C@H](O)[C@@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],[O-]C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,[O-]C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol9602	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
10.3	IUPAC digitized pKa	0	-1	CCCCCCS	CCCCCC[S-]	mol9603	CCCCCCS
4.5	IUPAC digitized pKa	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.75	OCHEM	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.74	OCHEM	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.0	Baltruschat ChEMBL	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.69999980926514	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.8600001335144	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.69000005722046	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.78999996185303	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.26000022888184	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.90999984741211	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.25	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.75	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.80000019073486	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
6.92999982833862	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
4.646666667	AttenGpKa training set	0	-1	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol722	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5.53	IUPAC digitized pKa	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.2	IUPAC digitized pKa	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.38	OCHEM	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.6	OCHEM	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.365	OCHEM	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.53000020980835	QSARToolbox	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.30000019073486	QSARToolbox	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
5.505	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(F)c(F)c1F	[O-]c1c(F)c(F)c(F)c(F)c1F	mol723	Oc1c(F)c(F)c(F)c(F)c1F
1.05	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl	O=C1C([O-])=C(Cl)C(=O)C(Cl)=C1Cl	mol9605	O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl
1.09	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl	O=C1C([O-])=C(Cl)C(=O)C(Cl)=C1Cl	mol9605	O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl
1.1	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Br)C(=O)C(Br)=C1Br	O=C1C([O-])=C(Br)C(=O)C(Br)=C1Br	mol9606	O=C1C(O)=C(Br)C(=O)C(Br)=C1Br
5.8	IUPAC digitized pKa	0	-1	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl	mol9607	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
10.1	IUPAC digitized pKa	-1	-2	[O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c([O-])c(Cl)c(Cl)c(Cl)c1Cl	mol9607	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
5.46	AttenGpKa training set	0	-1	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	[O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl	mol9607	Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
0.76	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.58	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.97	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.55	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
1.0	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.64	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.81	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.72	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.56	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.97	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.73	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.08	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.75	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.5	OCHEM	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.850000023841858	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
1.08000004291534	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
3.1800000667572	QSARToolbox	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
5.0	QSARToolbox	-1	-2	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
2.88	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.805	AttenGpKa training set	0	-1	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl	O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl	mol9608	O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
0.8	IUPAC digitized pKa	0	-1	O=C1C(O)=C(Br)C(=O)C(O)=C1Br	O=C1C(O)=C(Br)C(=O)C([O-])=C1Br	mol9609	O=C1C(O)=C(Br)C(=O)C(O)=C1Br
3.1	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(Br)C(=O)C([O-])=C1Br	O=C1C([O-])=C(Br)C(=O)C([O-])=C1Br	mol9609	O=C1C(O)=C(Br)C(=O)C(O)=C1Br
0.7	AttenGpKa training set	0	-1	O=C1C(O)=C(Br)C(=O)C(O)=C1Br	O=C1C(O)=C(Br)C(=O)C([O-])=C1Br	mol9609	O=C1C(O)=C(Br)C(=O)C(O)=C1Br
1.4	IUPAC digitized pKa	0	-1	O=C1C(O)=C(F)C(=O)C(O)=C1F	O=C1C(O)=C(F)C(=O)C([O-])=C1F	mol9610	O=C1C(O)=C(F)C(=O)C(O)=C1F
3.3	IUPAC digitized pKa	-1	-2	O=C1C(O)=C(F)C(=O)C([O-])=C1F	O=C1C([O-])=C(F)C(=O)C([O-])=C1F	mol9610	O=C1C(O)=C(F)C(=O)C(O)=C1F
1.39999997615814	QSARToolbox	0	-1	O=C1C(O)=C(F)C(=O)C(O)=C1F	O=C1C(O)=C(F)C(=O)C([O-])=C1F	mol9610	O=C1C(O)=C(F)C(=O)C(O)=C1F
6.23	IUPAC digitized pKa	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.15	OCHEM	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
5.99	OCHEM	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.2	Baltruschat ChEMBL	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.23000001907349	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.19999980926514	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.09999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
9.06999969482422	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
7.34999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.42000007629395	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.15000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
10.0699996948242	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
8.15999984741211	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
6.40000009536743	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cl	[O-]c1c(Cl)cc(Cl)cc1Cl	mol2009	Oc1c(Cl)cc(Cl)cc1Cl
7.839	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
8.102	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
8.032	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.967	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.902	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.786	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.728	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.672	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.624	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.58	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.7	Datawarrior	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.84	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.6999998	OCHEM	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.73	OCHEM	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.84000015258789	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.67999982833862	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.84999990463257	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
8.01000022888184	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.73999977111816	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
7.733333333	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1	[O-]c1cc(Cl)c(Cl)c(Cl)c1	mol724	Oc1cc(Cl)c(Cl)c(Cl)c1
0.33	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.373	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.29	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.3515	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.8	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.379999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.419999986886978	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.477666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol2572	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.227	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
1.74	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.86	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.5435	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
0.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
1.26	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	mol9613	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.16	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9613	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
7.66	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9613	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
7.696	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.71	Datawarrior	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.44	OCHEM	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.76	OCHEM	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.71000003814697	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.44000005722046	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.69999980926514	QSARToolbox	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.705	AttenGpKa training set	0	-1	Oc1cccc(Cl)c1Cl	[O-]c1cccc(Cl)c1Cl	mol725	Oc1cccc(Cl)c1Cl
7.892	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.7	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.8	Datawarrior	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.85	OCHEM	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.8000002	OCHEM	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.795	OCHEM	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.9	Baltruschat ChEMBL	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.8899998664856	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.80000019073486	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
9.07999992370606	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
8.3100004196167	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.84999990463257	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
8.01000022888184	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.65000009536743	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.69999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.86999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.92000007629395	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.875	AttenGpKa training set	0	-1	Oc1ccc(Cl)cc1Cl	[O-]c1ccc(Cl)cc1Cl	mol1844	Oc1ccc(Cl)cc1Cl
7.508	IUPAC digitized pKa	0	-1	Oc1cc(Cl)ccc1Cl	[O-]c1cc(Cl)ccc1Cl	mol2010	Oc1cc(Cl)ccc1Cl
7.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Cl)ccc1Cl	[O-]c1cc(Cl)ccc1Cl	mol2010	Oc1cc(Cl)ccc1Cl
7.51000022888184	QSARToolbox	0	-1	Oc1cc(Cl)ccc1Cl	[O-]c1cc(Cl)ccc1Cl	mol2010	Oc1cc(Cl)ccc1Cl
6.786	IUPAC digitized pKa	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.791	IUPAC digitized pKa	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.81	IUPAC digitized pKa	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.8	Datawarrior	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.78	OCHEM	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.8000002	OCHEM	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
7.15	Baltruschat ChEMBL	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.80000019073486	QSARToolbox	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
6.77	AttenGpKa training set	0	-1	Oc1c(Cl)cccc1Cl	[O-]c1c(Cl)cccc1Cl	mol2327	Oc1c(Cl)cccc1Cl
8.585	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.63	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.93	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.848	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.774	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.701	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.566	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.5	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.437	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.38	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.329	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.58	Datawarrior	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.5799999	OCHEM	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.59	OCHEM	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.605	OCHEM	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.51000022888184	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
10.0799999237061	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
9.10000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.77999973297119	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.39000034332275	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.57999992370606	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.63000011444092	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.6	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1	[O-]c1ccc(Cl)c(Cl)c1	mol726	Oc1ccc(Cl)c(Cl)c1
8.185	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.179	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.447	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.376	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.311	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.243	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.12	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.063	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.013	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
7.965	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
7.922	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.07	Datawarrior	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.18	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.0699997	OCHEM	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.26	OCHEM	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
9.6899995803833	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.02999973297119	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.90999984741211	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
11.3199996948242	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
12.3500003814697	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
8.18000030517578	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1	[O-]c1cc(Cl)cc(Cl)c1	mol2328	Oc1cc(Cl)cc(Cl)c1
7.79	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.77	Datawarrior	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.84	OCHEM	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.78999996185303	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.80000019073486	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
7.73999977111816	QSARToolbox	0	-1	Oc1ccc(Br)cc1Br	[O-]c1ccc(Br)cc1Br	mol727	Oc1ccc(Br)cc1Br
6.674	IUPAC digitized pKa	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.6	Datawarrior	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.67	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.5999999	OCHEM	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.67000007629395	QSARToolbox	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
6.59999990463257	QSARToolbox	0	-1	Oc1c(Br)cccc1Br	[O-]c1c(Br)cccc1Br	mol728	Oc1c(Br)cccc1Br
8.056	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.375	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.284	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.2	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.125	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.995	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.941	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.893	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.85	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
7.813	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.01	Datawarrior	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.06	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.0100002	OCHEM	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.0600004196167	QSARToolbox	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.60000038146973	QSARToolbox	0	-1	Oc1cc(Br)cc(Br)c1	[O-]c1cc(Br)cc(Br)c1	mol9614	Oc1cc(Br)cc(Br)c1
8.103	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.432	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.338	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.252	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.175	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.04	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
7.983	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
7.933	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
7.889	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
7.851	IUPAC digitized pKa	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
8.10000038146973	QSARToolbox	0	-1	Oc1cc(I)cc(I)c1	[O-]c1cc(I)cc(I)c1	mol9615	Oc1cc(I)cc(I)c1
6.83	IUPAC digitized pKa	0	-1	O=c1cccc2[nH]onc1-2	O=c1cccc2[n-]onc1-2	mol9616	O=c1cccc2[nH]onc1-2
7.28	IUPAC digitized pKa	0	-1	O=c1ccc2no[nH]c-2c1	O=c1ccc2no[n-]c-2c1	mol9617	O=c1ccc2no[nH]c-2c1
5.58	IUPAC digitized pKa	0	-1	O=c1cnc2[nH]c(=O)ncc2[nH]1	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
8.64	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
8.84	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
10.29	IUPAC digitized pKa	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
9.15	AttenGpKa training set	-1	-2	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	O=c1cnc2[n-]c(=O)ncc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
5.785	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)ncc2[nH]1	O=c1cnc2[nH]c(=O)ncc2[n-]1,O=c1ncc2[nH]c(=O)cnc2[n-]1	mol9618	O=c1cnc2[nH]c(=O)ncc2[nH]1
5.83	IUPAC digitized pKa	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
10.07	IUPAC digitized pKa	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
10.0699996948242	QSARToolbox	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.82999992370606	QSARToolbox	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
9.94	AttenGpKa training set	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.85	AttenGpKa training set	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
6.05	IUPAC digitized pKa	0	-1	O=c1cnc2[nH]cnc(=O)c2[nH]1	O=c1cnc2[nH]cnc(=O)c2[n-]1,O=c1cnc2[n-]cnc(=O)c2[nH]1	mol9620	O=c1cnc2[nH]cnc(=O)c2[nH]1
9.51	IUPAC digitized pKa	1	0	O=c1c[nH+]c2[nH]cnc(=O)c2[nH]1,O=c1cnc2[nH]c[nH+]c(=O)c2[nH]1	O=c1cnc2[nH]cnc(=O)c2[nH]1	mol9620	O=c1cnc2[nH]cnc(=O)c2[nH]1
8.34	IUPAC digitized pKa	1	0	O=c1c[nH+]c2[nH]cnc(=O)c2[nH]1,O=c1cnc2[nH]c[nH+]c(=O)c2[nH]1	O=c1cnc2[nH]cnc(=O)c2[nH]1	mol9620	O=c1cnc2[nH]cnc(=O)c2[nH]1
10.08	IUPAC digitized pKa	1	0	O=c1c[nH+]c2[nH]cnc(=O)c2[nH]1,O=c1cnc2[nH]c[nH+]c(=O)c2[nH]1	O=c1cnc2[nH]cnc(=O)c2[nH]1	mol9620	O=c1cnc2[nH]cnc(=O)c2[nH]1
6.08	IUPAC digitized pKa	0	-1	O=c1cnc2c(=O)nc[nH]c2[nH]1	O=c1cnc2c(=O)nc[n-]c2[nH]1,O=c1cnc2c(=O)nc[nH]c2[n-]1	mol9621	O=c1cnc2c(=O)nc[nH]c2[nH]1
9.62	IUPAC digitized pKa	-1	-2	O=c1cnc2c(=O)nc[n-]c2[nH]1,O=c1cnc2c(=O)nc[nH]c2[n-]1	O=c1cnc2c(=O)nc[n-]c2[n-]1	mol9621	O=c1cnc2c(=O)nc[nH]c2[nH]1
7.38	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(O)c(Cl)c1	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
7.34	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(O)c(Cl)c1	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
7.3	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c(O)c(Cl)c1	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
10.16	IUPAC digitized pKa	-1	-2	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	[O-]c1cc(Cl)c([O-])c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
10.06	IUPAC digitized pKa	-1	-2	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	[O-]c1cc(Cl)c([O-])c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
9.99	IUPAC digitized pKa	-1	-2	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	[O-]c1cc(Cl)c([O-])c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
10.0	OCHEM	-1	-2	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	[O-]c1cc(Cl)c([O-])c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
7.315	AttenGpKa training set	0	-1	Oc1cc(Cl)c(O)c(Cl)c1	[O-]c1c(Cl)cc(O)cc1Cl,[O-]c1cc(Cl)c(O)c(Cl)c1	mol9622	Oc1cc(Cl)c(O)c(Cl)c1
5.85	IUPAC digitized pKa	0	-1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.43	IUPAC digitized pKa	-2	-3	O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1	O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.41	AttenGpKa training set	-2	-3	O=c1[n-]c(=O)c2[nH]c(=O)cnc2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[n-]1	O=c1cnc2[n-]c(=O)[n-]c(=O)c2[n-]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
5.73	AttenGpKa training set	0	-1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1cnc2[n-]c(=O)[nH]c(=O)c2[nH]1,O=c1cnc2[nH]c(=O)[n-]c(=O)c2[nH]1	mol9623	O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1
3.61	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.43	IUPAC digitized pKa	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
9.8	IUPAC digitized pKa	-1	-2	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	[O-]c1c[nH+]c2c([O-])nc([O-])nc2n1,[O-]c1cnc2c([O-])nc(O)nc2n1,[O-]c1nc([O-])c2ncc(O)nc2n1,[O-]c1cnc2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
9.85000038146973	QSARToolbox	-1	-2	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	[O-]c1c[nH+]c2c([O-])nc([O-])nc2n1,[O-]c1cnc2c([O-])nc(O)nc2n1,[O-]c1nc([O-])c2ncc(O)nc2n1,[O-]c1cnc2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.41000008583069	QSARToolbox	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.47000002861023	QSARToolbox	0	-1	[O-]c1nc(O)nc2nc(O)c[nH+]c12,[O-]c1nc([O-])c2[nH+]cc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)[nH+]c2n1,[O-]c1nc(O)[nH+]c2nc(O)cnc12,[O-]c1nc(O)c2[nH+]cc(O)nc2n1,[O-]c1cnc2c(O)nc(O)[nH+]c2n1,Oc1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc(O)nc2n1,[O-]c1nc(O)nc2[nH+]c(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)[nH+]c2n1,[O-]c1cnc2c(O)[nH+]c(O)nc2n1	[O-]c1nc([O-])c2[nH+]cc(O)nc2n1,[O-]c1cnc2c([O-])nc(O)[nH+]c2n1,[O-]c1nc([O-])c2ncc(O)[nH+]c2n1,[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1c[nH+]c2c([O-])nc(O)nc2n1,[O-]c1cnc2c(O)nc(O)nc2n1,[O-]c1c[nH+]c2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
4.1	IUPAC digitized pKa	0	-1	O=C(O)c1csccc1=O	O=C([O-])c1csccc1=O	mol9625	O=C(O)c1csccc1=O
2.29	IUPAC digitized pKa	0	-1	O=C(O)c1c[nH+]c(C(=O)[O-])cn1,O=C([O-])c1c[nH+]c(C(=O)[O-])c[nH+]1,O=C(O)c1cnc(C(=O)O)cn1,O=C([O-])c1c[nH+]c(C(=O)O)cn1	O=C([O-])c1c[nH+]c(C(=O)[O-])cn1,O=C([O-])c1cnc(C(=O)O)cn1	mol9626	O=C(O)c1cnc(C(=O)O)cn1
4.96	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
4.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
4.97	OCHEM	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
4.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
5.23	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]	O=[N+]([O-])c1cccc([O-])c1[N+](=O)[O-]	mol729	O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
4.073	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.1	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.93	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.07	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.12	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.68	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.017	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.947	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.91	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.873	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.854	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.08	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.94	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.0715	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.6	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.1100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
6.94999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
5.92000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
4.056666667	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol1905	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
5.21	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.04	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.212	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.2	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.22	OCHEM	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.211	OCHEM	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
4.1	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.15000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
6.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.26000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.90999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
8.59000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
7.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.21199989318848	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
5.095	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol1909	O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
3.695	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.73	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.652	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.611	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.593	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.582	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.578	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.97	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.965	OCHEM	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.71	OCHEM	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.7	OCHEM	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.97000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.72000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.76999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.96499991416931	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
3.89	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O	O=[N+]([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1857	O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
5.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.48	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
6.57999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
5.47	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])cc1[N+](=O)[O-]	mol1816	O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
6.684	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
7.305	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.69	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.66	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.732	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.937	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.884	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.831	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.78	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.686	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.644	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.604	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.567	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.531	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.495	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.466	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.73	OCHEM	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.71	OCHEM	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
6.79	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1	mol730	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1
1.78	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-],O=C([O-])c1cc([N+](=O)[O-])cc[n+]1O	O=C([O-])c1cc([N+](=O)[O-])cc[n+]1[O-]	mol9629	O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-]
4.02	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.24	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
4.01999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.23999977111816	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
5.39	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
8.27	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1[N+](=O)[O-],O=[N+]([O-])c1ccc([O-])c(O)c1[N+](=O)[O-]	O=[N+]([O-])c1ccc([O-])c([O-])c1[N+](=O)[O-]	mol9631	O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
3.32	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.86	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
3.3199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.85999965667725	QSARToolbox	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
3.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
9.845	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol9632	O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
6.81	IUPAC digitized pKa	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
6.8099999	OCHEM	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
6.80999994277954	QSARToolbox	0	-1	S=c1nc[nH]c2nccnc12	S=c1nc[n-]c2nccnc12	mol9635	S=c1nc[nH]c2nccnc12
5.5	IUPAC digitized pKa	0	-1	S=c1cnc2cnc[nH]c-2n1	S=c1cnc2cnc[n-]c-2n1	mol9636	S=c1cnc2cnc[nH]c-2n1
7.0	IUPAC digitized pKa	0	-1	Cc1n[nH]c2ncnc(=O)c-2n1	Cc1n[n-]c2ncnc(=O)c-2n1	mol9637	Cc1n[nH]c2ncnc(=O)c-2n1
8.555	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.527	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.48	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.25	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.53	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.34	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.827	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.747	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.675	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.611	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.507	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.465	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.43	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.4	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.377	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.77	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.698	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.634	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.572	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.473	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.404	IUPAC digitized pKa	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.56	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.55	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.3999996	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.29	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.52	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.11	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.541	OCHEM	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
9.13	Baltruschat ChEMBL	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.5	Baltruschat ChEMBL	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.5600004196167	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.47999954223633	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.22999954223633	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.34000015258789	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.10999965667725	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.48999977111816	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.31999969482422	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.55500030517578	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
8.52700042724609	QSARToolbox	0	-1	Oc1ccccc1Cl	[O-]c1ccccc1Cl	mol1407	Oc1ccccc1Cl
9.119	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.08	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.13	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.76	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.8	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.332	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.258	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.186	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.055	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.995	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.938	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.883	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.833	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.784	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.739	IUPAC digitized pKa	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.96	Datawarrior	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.1	OCHEM	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.78	OCHEM	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.79	OCHEM	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.1245	OCHEM	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.02000045776367	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.11999988555908	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.0	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.07999992370606	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.9399995803833	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.78999996185303	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
10.6400003433228	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.84000015258789	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.77999973297119	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.13000011444092	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.11900043487549	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
8.76000022888184	QSARToolbox	0	-1	Oc1cccc(Cl)c1	[O-]c1cccc(Cl)c1	mol1408	Oc1cccc(Cl)c1
9.406	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.38	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.42	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.16	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.1	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.35	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.564	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.261	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.164	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.041	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.045	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.29	Datawarrior	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.43	OCHEM	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.365	OCHEM	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.26	Baltruschat ChEMBL	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.4	Baltruschat ChEMBL	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.38000011444092	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.40999984741211	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.39999961853027	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.85000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.22000026702881	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.05000019073486	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.42000007629395	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
11.5200004577637	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.28999996185303	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.11999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.02000045776367	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
10.1800003051758	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.36999988555908	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
10.9300003051758	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
9.15999984741211	QSARToolbox	0	-1	Oc1ccc(Cl)cc1	[O-]c1ccc(Cl)cc1	mol1409	Oc1ccc(Cl)cc1
8.452	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.44	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.22	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.33	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.705	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.634	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.569	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.508	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.4	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.352	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.308	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.268	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.23	IUPAC digitized pKa	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.3999996	OCHEM	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.39	OCHEM	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.445999	OCHEM	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.44999980926514	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.42000007629395	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.39999961853027	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.39000034332275	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.28999996185303	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.45199966430664	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.4399995803833	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.22000026702881	QSARToolbox	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
8.385	AttenGpKa training set	0	-1	Oc1ccccc1Br	[O-]c1ccccc1Br	mol2474	Oc1ccccc1Br
9.031	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.03	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.0	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.75	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.06	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.249	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.172	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.099	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.967	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.907	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.853	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.801	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.753	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.708	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.666	IUPAC digitized pKa	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.99	Datawarrior	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.9899998	OCHEM	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.87	OCHEM	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.0455	OCHEM	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.10999965667725	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
8.86999988555908	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.3100004196167	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.60000038146973	QSARToolbox	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.045	AttenGpKa training set	0	-1	Oc1cccc(Br)c1	[O-]c1cccc(Br)c1	mol2475	Oc1cccc(Br)c1
9.366	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.36	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.06	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.17	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.35	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.94	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.641	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.581	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.481	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.244	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.152	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.073	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.019	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
8.971	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
8.947	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.29	Datawarrior	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.34	OCHEM	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.363	OCHEM	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.13	Baltruschat ChEMBL	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.3	Baltruschat ChEMBL	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.17000007629395	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.36999988555908	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.34000015258789	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.25	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.27999973297119	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
10.3999996185303	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.27000045776367	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.35999965667725	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
9.36600017547607	QSARToolbox	0	-1	Oc1ccc(Br)cc1	[O-]c1ccc(Br)cc1	mol1411	Oc1ccc(Br)cc1
8.513	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.51	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.44	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.765	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.694	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.628	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.568	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.463	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.418	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.377	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.34	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.306	IUPAC digitized pKa	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.4	Datawarrior	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.46	OCHEM	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.3999996	OCHEM	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.511499	OCHEM	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.51000022888184	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.46000003814697	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.39999961853027	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.34000015258789	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.51299953460693	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.4399995803833	QSARToolbox	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
8.495	AttenGpKa training set	0	-1	Oc1ccccc1I	[O-]c1ccccc1I	mol1414	Oc1ccccc1I
9.033	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.06	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.74	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.261	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.18	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.104	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.967	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.905	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.848	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.794	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.744	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.697	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.653	IUPAC digitized pKa	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.02	Datawarrior	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.03	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.88	OCHEM	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.0200005	OCHEM	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.0465	OCHEM	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.02999973297119	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.17000007629395	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.88000011444092	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.32999992370606	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.60000038146973	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
8.73999977111816	QSARToolbox	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.076666667	AttenGpKa training set	0	-1	Oc1cccc(I)c1	[O-]c1cccc(I)c1	mol2156	Oc1cccc(I)c1
9.327	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.3	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.21	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.538	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.519	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.444	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.206	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.126	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.053	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
8.994	IUPAC digitized pKa	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.32	Datawarrior	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.2	OCHEM	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.3199997	OCHEM	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.073	OCHEM	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.313499	OCHEM	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.21000003814697	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.32999992370606	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.22000026702881	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.32699966430664	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.30000019073486	QSARToolbox	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
9.276666667	AttenGpKa training set	0	-1	Oc1ccc(I)cc1	[O-]c1ccc(I)cc1	mol1419	Oc1ccc(I)cc1
8.7	IUPAC digitized pKa	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.49	IUPAC digitized pKa	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.73	IUPAC digitized pKa	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.81	Datawarrior	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.8100004	OCHEM	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.715	OCHEM	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.69999980926514	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.72999954223633	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.8100004196167	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.48999977111816	QSARToolbox	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
8.8	AttenGpKa training set	0	-1	Oc1ccccc1F	[O-]c1ccccc1F	mol1403	Oc1ccccc1F
9.21	IUPAC digitized pKa	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.29	IUPAC digitized pKa	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
8.81	IUPAC digitized pKa	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.28	OCHEM	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.25	OCHEM	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.21000003814697	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.28999996185303	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.27999973297119	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
8.8100004196167	QSARToolbox	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.26	AttenGpKa training set	0	-1	Oc1cccc(F)c1	[O-]c1cccc(F)c1	mol2472	Oc1cccc(F)c1
9.91	IUPAC digitized pKa	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.89	IUPAC digitized pKa	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.75	IUPAC digitized pKa	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.46	IUPAC digitized pKa	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.88	Datawarrior	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.8800001	OCHEM	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.95	OCHEM	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.83	OCHEM	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.90999984741211	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.89000034332275	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.94999980926514	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.8100004196167	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.89999961853027	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
9.46000003814697	QSARToolbox	0	-1	Oc1ccc(F)cc1	[O-]c1ccc(F)cc1	mol2473	Oc1ccc(F)cc1
6.35	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
6.25	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
6.36	Datawarrior	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
6.3600001	OCHEM	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
6.3600001335144	QSARToolbox	0	-1	O=C1C=CC(=NO)C=C1	O=C1C=CC(=N[O-])C=C1	mol9638	O=C1C=CC(=NO)C=C1
6.361	IUPAC digitized pKa	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.2	Datawarrior	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.48	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.1999998	OCHEM	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.34999990463257	QSARToolbox	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.19999980926514	QSARToolbox	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
6.36	AttenGpKa training set	0	-1	O=Nc1ccc(O)cc1	O=Nc1ccc([O-])cc1	mol9639	O=Nc1ccc(O)cc1
7.34	IUPAC digitized pKa	0	-1	Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1	Nc1nc(=O)c2ncc(=O)[n-]c2[nH]1,Nc1nc(=O)c2ncc(=O)[nH]c2[n-]1	mol9640	Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1
10.06	IUPAC digitized pKa	-1	-2	Nc1nc(=O)c2ncc(=O)[n-]c2[nH]1,Nc1nc(=O)c2ncc(=O)[nH]c2[n-]1	Nc1nc(=O)c2ncc(=O)[n-]c2[n-]1	mol9640	Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1
8.62	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
12.55	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
8.43	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
11.54	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
8.7	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
12.4	IUPAC digitized pKa	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
8.525	AttenGpKa training set	0	-1	Oc1ccc(Cl)cc1O	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	mol9641	Oc1ccc(Cl)cc1O
12.045	AttenGpKa training set	-1	-2	[O-]c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1O	[O-]c1ccc(Cl)cc1[O-]	mol9641	Oc1ccc(Cl)cc1O
8.91	IUPAC digitized pKa	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
10.86	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.81	IUPAC digitized pKa	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
10.78	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.8100004	OCHEM	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
10.8000001907349	QSARToolbox	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
10.7799997329712	QSARToolbox	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.8100004196167	QSARToolbox	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
8.9	AttenGpKa training set	0	-1	Oc1ccc(O)c(Cl)c1	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	mol9642	Oc1ccc(O)c(Cl)c1
11.0	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c(Cl)c1,[O-]c1ccc(O)cc1Cl	[O-]c1ccc([O-])c(Cl)c1	mol9642	Oc1ccc(O)c(Cl)c1
8.7	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1O	[O-]c1cc(Br)ccc1O,[O-]c1ccc(Br)cc1O	mol9643	Oc1ccc(Br)cc1O
12.4	IUPAC digitized pKa	-1	-2	[O-]c1cc(Br)ccc1O,[O-]c1ccc(Br)cc1O	[O-]c1ccc(Br)cc1[O-]	mol9643	Oc1ccc(Br)cc1O
8.78	IUPAC digitized pKa	0	-1	Oc1ccc(O)c(Br)c1	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	mol9644	Oc1ccc(O)c(Br)c1
10.77	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	[O-]c1ccc([O-])c(Br)c1	mol9644	Oc1ccc(O)c(Br)c1
8.67	IUPAC digitized pKa	0	-1	Oc1ccc(O)c(Br)c1	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	mol9644	Oc1ccc(O)c(Br)c1
10.68	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	[O-]c1ccc([O-])c(Br)c1	mol9644	Oc1ccc(O)c(Br)c1
8.6700001	OCHEM	0	-1	Oc1ccc(O)c(Br)c1	[O-]c1ccc(O)c(Br)c1,[O-]c1ccc(O)cc1Br	mol9644	Oc1ccc(O)c(Br)c1
7.23	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.22	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.25	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.08	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.04	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.82	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.499	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.424	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.353	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.293	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.18	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.135	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.085	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.043	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.993	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.966	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
6.931	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.15	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.225	OCHEM	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.23000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.28000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.17000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.15999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
11.1099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.32999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
8.64999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
10.1700000762939	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.21999979019165	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
7.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1O	O=[N+]([O-])c1ccccc1[O-]	mol2159	O=[N+]([O-])c1ccccc1O
8.355	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.36	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.35	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.12	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.04	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.23	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.18	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.663	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.547	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.475	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.423	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.284	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.232	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.167	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.111	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.624	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.553	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.485	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.421	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.303	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.249	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.198	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.149	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.103	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.31	Datawarrior	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.38	Hunt	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.31999969482422	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.35999965667725	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.35000038146973	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.39999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.38000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.0600004196167	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.34000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.26000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.18000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.09000015258789	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.14000034332275	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.0	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.22999954223633	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
8.2975	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1	O=[N+]([O-])c1cccc([O-])c1	mol2160	O=[N+]([O-])c1cccc(O)c1
7.156	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.14	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.151	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.16	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.02	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.89	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.96	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.72	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.501	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.425	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.35	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.281	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.216	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.101	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.046	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.001	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.958	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.914	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.875	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.839	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.13	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.0	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1300001	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.08	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.145	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.9	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.87	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.62	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.28999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.15000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1399998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.185	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
5.17	IUPAC digitized pKa	0	-1	O=C(O)c1[nH+]cccc1[O-],O=C(O)c1ncccc1O,O=C([O-])c1[nH+]cccc1O	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	mol9645	O=C(O)c1ncccc1O
10.76	IUPAC digitized pKa	-1	-2	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	O=C([O-])c1ncccc1[O-]	mol9645	O=C(O)c1ncccc1O
5.32000017166138	QSARToolbox	0	-1	O=C(O)c1[nH+]cccc1[O-],O=C(O)c1ncccc1O,O=C([O-])c1[nH+]cccc1O	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	mol9645	O=C(O)c1ncccc1O
11.0200004577637	QSARToolbox	-1	-2	O=C([O-])c1[nH+]cccc1[O-],O=C(O)c1ncccc1[O-],O=C([O-])c1ncccc1O	O=C([O-])c1ncccc1[O-]	mol9645	O=C(O)c1ncccc1O
3.82	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc(O)[nH+]c1,O=C(O)c1ccc(O)nc1	O=C([O-])c1ccc(O)nc1,O=C(O)c1ccc([O-])nc1	mol9646	O=C(O)c1ccc(O)nc1
-0.64	AttenGpKa training set	1	0	O=C(O)c1ccc(O)[nH+]c1	O=C([O-])c1ccc(O)[nH+]c1,O=C(O)c1ccc(O)nc1	mol9646	O=C(O)c1ccc(O)nc1
0.1	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1O	O=C([O-])c1cc[nH+]cc1O,O=C(O)c1ccncc1O,O=C(O)c1cc[nH+]cc1[O-]	mol9647	O=C(O)c1ccncc1O
11.3	IUPAC digitized pKa	-1	-2	O=C(O)c1ccncc1[O-],O=C([O-])c1cc[nH+]cc1[O-],O=C([O-])c1ccncc1O	O=C([O-])c1ccncc1[O-]	mol9647	O=C(O)c1ccncc1O
4.83	IUPAC digitized pKa	0	-1	O=C([O-])c1cc[nH+]cc1O,O=C(O)c1ccncc1O,O=C(O)c1cc[nH+]cc1[O-]	O=C(O)c1ccncc1[O-],O=C([O-])c1cc[nH+]cc1[O-],O=C([O-])c1ccncc1O	mol9647	O=C(O)c1ccncc1O
3.64	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
3.54	Datawarrior	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
3.53999996185303	QSARToolbox	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
3.545	AttenGpKa training set	0	-1	O=C([O-])c1cccc[n+]1O,O=C(O)c1cccc[n+]1[O-]	O=C([O-])c1cccc[n+]1[O-]	mol9648	O=C(O)c1cccc[n+]1[O-]
2.9	IUPAC digitized pKa	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.86	Datawarrior	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.8599999	OCHEM	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
-0.479999989271164	QSARToolbox	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	O=C([O-])c1cc[n+]([O-])cc1	mol1296	O=C(O)c1cc[n+]([O-])cc1
7.6	IUPAC digitized pKa	0	-1	Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1	Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[nH]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[n-]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[nH]1	mol9649	Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1
13.6	IUPAC digitized pKa	-2	-3	Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[n-]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[n-]1,Nc1nc(=O)c2[n-]c(=O)c(=O)[n-]c2[nH]1	Nc1nc(=O)c2[n-]c(=O)c(=O)[n-]c2[n-]1	mol9649	Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1
9.78	IUPAC digitized pKa	-1	-2	Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[nH]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[n-]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[nH]1	Nc1nc(=O)c2[n-]c(=O)c(=O)[nH]c2[n-]1,Nc1nc(=O)c2[nH]c(=O)c(=O)[n-]c2[n-]1,Nc1nc(=O)c2[n-]c(=O)c(=O)[n-]c2[nH]1	mol9649	Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1
7.4	IUPAC digitized pKa	0	-1	O=c1cc(CCl)occ1O	O=c1cc(CCl)occ1[O-]	mol9650	O=c1cc(CCl)occ1O
7.7	IUPAC digitized pKa	0	-1	O=c1cc(CCl)occ1O	O=c1cc(CCl)occ1[O-]	mol9650	O=c1cc(CCl)occ1O
7.5	IUPAC digitized pKa	0	-1	O=c1cc(CI)occ1O	O=c1cc(CI)occ1[O-]	mol9651	O=c1cc(CI)occ1O
7.8	IUPAC digitized pKa	0	-1	O=c1cc(CI)occ1O	O=c1cc(CI)occ1[O-]	mol9651	O=c1cc(CI)occ1O
6.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.48	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.49	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.83	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.76	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.78	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.64	Datawarrior	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.68	OCHEM	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.6399999	OCHEM	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.8	OCHEM	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.4799995422363	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
11.48666667	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	O=[N+]([O-])c1cccc([O-])c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.6525	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(O)c1O	O=[N+]([O-])c1cccc([O-])c1O,O=[N+]([O-])c1cccc(O)c1[O-]	mol9652	O=[N+]([O-])c1cccc(O)c1O
6.78	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.9	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.59	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.75	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
7.19	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.29	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.63	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.59	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.74	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.93	Datawarrior	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.7399998	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
10.5900001525879	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.3299999237061	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.55999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.8975	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(O)c1	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
11.03	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c([O-])c1,O=[N+]([O-])c1ccc([O-])c(O)c1	O=[N+]([O-])c1ccc([O-])c([O-])c1	mol9653	O=[N+]([O-])c1ccc(O)c(O)c1
6.37	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c(O)cccc1O	O=[N+]([O-])c1c([O-])cccc1O	mol9654	O=[N+]([O-])c1c(O)cccc1O
9.46	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1c([O-])cccc1O	O=[N+]([O-])c1c([O-])cccc1[O-]	mol9654	O=[N+]([O-])c1c(O)cccc1O
6.15	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1O	O=[N+]([O-])c1ccc(O)cc1[O-],O=[N+]([O-])c1ccc([O-])cc1O	mol9655	O=[N+]([O-])c1ccc(O)cc1O
9.37	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(O)cc1[O-],O=[N+]([O-])c1ccc([O-])cc1O	O=[N+]([O-])c1ccc([O-])cc1[O-]	mol9655	O=[N+]([O-])c1ccc(O)cc1O
6.59	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc(O)c1	O=[N+]([O-])c1cc([O-])cc(O)c1	mol9656	O=[N+]([O-])c1cc(O)cc(O)c1
9.24	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([O-])cc(O)c1	O=[N+]([O-])c1cc([O-])cc([O-])c1	mol9656	O=[N+]([O-])c1cc(O)cc(O)c1
7.57	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
7.47	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
10.11	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	O=[N+]([O-])c1cc([O-])ccc1[O-]	mol9657	O=[N+]([O-])c1cc(O)ccc1O
7.37	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
7.42	Datawarrior	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
7.4200001	OCHEM	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
10.0	OCHEM	-1	-2	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	O=[N+]([O-])c1cc([O-])ccc1[O-]	mol9657	O=[N+]([O-])c1cc(O)ccc1O
7.63	OCHEM	0	-1	O=[N+]([O-])c1cc(O)ccc1O	O=[N+]([O-])c1cc(O)ccc1[O-],O=[N+]([O-])c1cc([O-])ccc1O	mol9657	O=[N+]([O-])c1cc(O)ccc1O
3.71	IUPAC digitized pKa	0	-1	Nc1[nH]c(=O)c(C(=O)O)nc1C=O,Nc1[nH]c(=O)c(C(=O)[O-])[nH+]c1C=O,[NH3+]c1[nH]c(=O)c(C(=O)[O-])nc1C=O	Nc1[n-]c(=O)c(C(=O)O)nc1C=O,Nc1[nH]c(=O)c(C(=O)[O-])nc1C=O	mol9659	Nc1[nH]c(=O)c(C(=O)O)nc1C=O
7.63	IUPAC digitized pKa	-1	-2	Nc1[n-]c(=O)c(C(=O)O)nc1C=O,Nc1[nH]c(=O)c(C(=O)[O-])nc1C=O	Nc1[n-]c(=O)c(C(=O)[O-])nc1C=O	mol9659	Nc1[nH]c(=O)c(C(=O)O)nc1C=O
8.0	IUPAC digitized pKa	0	-1	Nc1ccccc1Sc1cnc([NH3+])nc1[O-],Nc1ncc(Sc2ccccc2N)c(O)n1,Nc1ncc(Sc2ccccc2[NH3+])c([O-])n1,Nc1nc([O-])c(Sc2ccccc2N)c[nH+]1	Nc1ncc(Sc2ccccc2N)c([O-])n1	mol9660	Nc1ncc(Sc2ccccc2N)c(O)n1
7.62	IUPAC digitized pKa	0	-1	Nc1ccccc1Sc1cnc([NH3+])nc1[O-],Nc1ncc(Sc2ccccc2N)c(O)n1,Nc1ncc(Sc2ccccc2[NH3+])c([O-])n1,Nc1nc([O-])c(Sc2ccccc2N)c[nH+]1	Nc1ncc(Sc2ccccc2N)c([O-])n1	mol9660	Nc1ncc(Sc2ccccc2N)c(O)n1
1.0	IUPAC digitized pKa	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol9661	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.37	AttenGpKa training set	0	-1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol9661	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
5.78	IUPAC digitized pKa	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.76	Datawarrior	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.7600002	OCHEM	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.78000020980835	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
7.0	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
5.5	QSARToolbox	0	-1	Sc1cccc(Cl)c1	[S-]c1cccc(Cl)c1	mol1945	Sc1cccc(Cl)c1
6.135	IUPAC digitized pKa	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.7	IUPAC digitized pKa	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.82	Datawarrior	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.9	OCHEM	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.8200002	OCHEM	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
7.7	OCHEM	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
5.48999977111816	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
7.5	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
6.0	QSARToolbox	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
6.14	AttenGpKa training set	0	-1	Sc1ccc(Cl)cc1	[S-]c1ccc(Cl)cc1	mol467	Sc1ccc(Cl)cc1
6.02	IUPAC digitized pKa	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
5.8	Datawarrior	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
5.8000002	OCHEM	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
5.80000019073486	QSARToolbox	0	-1	Sc1ccc(Br)cc1	[S-]c1ccc(Br)cc1	mol1948	Sc1ccc(Br)cc1
4.1	IUPAC digitized pKa	1	0	ON=Cc1ccc[nH+]c1,O[NH+]=Cc1cccnc1	ON=Cc1cccnc1,[O-]N=Cc1ccc[nH+]c1	mol9662	ON=Cc1cccnc1
10.1	IUPAC digitized pKa	0	-1	ON=Cc1cccnc1,[O-]N=Cc1ccc[nH+]c1	[O-]N=Cc1cccnc1	mol9662	ON=Cc1cccnc1
10.2	IUPAC digitized pKa	0	-1	ON=Cc1cccnc1,[O-]N=Cc1ccc[nH+]c1	[O-]N=Cc1cccnc1	mol9662	ON=Cc1cccnc1
10.26	OCHEM	0	-1	ON=Cc1cccnc1,[O-]N=Cc1ccc[nH+]c1	[O-]N=Cc1cccnc1	mol9662	ON=Cc1cccnc1
3.9400001	OCHEM	1	0	ON=Cc1ccc[nH+]c1,O[NH+]=Cc1cccnc1	ON=Cc1cccnc1,[O-]N=Cc1ccc[nH+]c1	mol9662	ON=Cc1cccnc1
8.8	IUPAC digitized pKa	0	-1	Cn1cnc2nc[nH]c2c1=O	Cn1cnc2nc[n-]c2c1=O	mol9663	Cn1cnc2nc[nH]c2c1=O
8.4	IUPAC digitized pKa	0	-1	Cn1cnc(=O)c2[nH]cnc21	Cn1cnc(=O)c2[n-]cnc21	mol9664	Cn1cnc(=O)c2[nH]cnc21
9.26	IUPAC digitized pKa	0	-1	Cn1[nH]cc2c(=O)ncnc1-2	Cn1[n-]cc2c(=O)ncnc1-2	mol9667	Cn1[nH]cc2c(=O)ncnc1-2
6.22	IUPAC digitized pKa	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
6.19	IUPAC digitized pKa	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
6.09	IUPAC digitized pKa	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
6.01	IUPAC digitized pKa	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
6.1900001	OCHEM	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
6.19000005722046	QSARToolbox	0	-1	Cc1cc(=O)n2[nH]cnc2n1	Cc1cc(=O)n2[n-]cnc2n1	mol9668	Cc1cc(=O)n2[nH]cnc2n1
1.14	IUPAC digitized pKa	1	0	Cc1n[nH]c2[nH+]c(N)nc(=O)c-2n1,Cc1nc2c(=O)nc(N)nc-2[nH][nH+]1,Cc1n[nH]c2nc(N)[nH+]c(=O)c-2n1,Cc1n[nH]c2nc(N)nc(=O)c-2[nH+]1,Cc1n[nH]c2nc([NH3+])nc(=O)c-2n1	Cc1n[nH]c2nc(N)nc(=O)c-2n1	mol9669	Cc1n[nH]c2nc(N)nc(=O)c-2n1
6.95	IUPAC digitized pKa	0	-1	Cc1n[nH]c2nc(N)nc(=O)c-2n1	Cc1n[n-]c2nc(N)nc(=O)c-2n1	mol9669	Cc1n[nH]c2nc(N)nc(=O)c-2n1
5.35	IUPAC digitized pKa	0	-1	NC(=O)c1cc2[nH]nnc2nc1N	NC(=O)c1cc2[n-]nnc2nc1N	mol9670	NC(=O)c1cc2[nH]nnc2nc1N
2.85	IUPAC digitized pKa	0	-1	Cc1cnc(C(=O)[O-])c[nH+]1,Cc1c[nH+]c(C(=O)[O-])cn1,Cc1cnc(C(=O)O)cn1	Cc1cnc(C(=O)[O-])cn1	mol9671	Cc1cnc(C(=O)O)cn1
3.13	AttenGpKa training set	0	-1	Cc1cnc(C(=O)[O-])c[nH+]1,Cc1c[nH+]c(C(=O)[O-])cn1,Cc1cnc(C(=O)O)cn1	Cc1cnc(C(=O)[O-])cn1	mol9671	Cc1cnc(C(=O)O)cn1
2.06	AttenGpKa training set	0	-1	Cc1cnc(C(=O)[O-])c[nH+]1,Cc1c[nH+]c(C(=O)[O-])cn1,Cc1cnc(C(=O)O)cn1	Cc1cnc(C(=O)[O-])cn1	mol9671	Cc1cnc(C(=O)O)cn1
8.5	IUPAC digitized pKa	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.7	IUPAC digitized pKa	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.6	Datawarrior	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.6000004	OCHEM	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.69999980926514	QSARToolbox	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
2.40000009536743	QSARToolbox	1	0	O=C(NO)c1cccc[nH+]1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	mol9673	O=C(NO)c1ccccn1
1.85	AttenGpKa training set	1	0	O=C(NO)c1cccc[nH+]1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.29	AttenGpKa training set	0	-1	O=C(N[O-])c1cccc[nH+]1,O=C(NO)c1ccccn1	O=C(N[O-])c1ccccn1	mol9673	O=C(NO)c1ccccn1
8.09	IUPAC digitized pKa	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.75	IUPAC digitized pKa	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.6	IUPAC digitized pKa	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.3	IUPAC digitized pKa	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.3000002	OCHEM	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.19000005722046	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.30000019073486	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.98999977111816	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.09000015258789	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.41000008583069	QSARToolbox	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
6.61999988555908	QSARToolbox	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
3.08	AttenGpKa training set	1	0	O=C(NO)c1ccc[nH+]c1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	mol9674	O=C(NO)c1cccnc1
8.13	AttenGpKa training set	0	-1	O=C(N[O-])c1ccc[nH+]c1,O=C(NO)c1cccnc1	O=C(N[O-])c1cccnc1	mol9674	O=C(NO)c1cccnc1
7.85	IUPAC digitized pKa	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.8	IUPAC digitized pKa	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.82	Datawarrior	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.8200002	OCHEM	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.84999990463257	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
3.60999989509583	QSARToolbox	1	0	O=C(NO)c1cc[nH+]cc1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.80000019073486	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67000007629395	QSARToolbox	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
3.22	AttenGpKa training set	1	0	O=C(NO)c1cc[nH+]cc1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	mol9675	O=C(NO)c1ccncc1
7.67	AttenGpKa training set	0	-1	O=C(N[O-])c1cc[nH+]cc1,O=C(NO)c1ccncc1	O=C(N[O-])c1ccncc1	mol9675	O=C(NO)c1ccncc1
5.84	IUPAC digitized pKa	0	-1	O=C1CNC2=CNC(=O)NC2=N1	O=C1CNC2=CNC(=O)[N-]C2=N1,O=C1CNC2=C[N-]C(=O)NC2=N1	mol9676	O=C1CNC2=CNC(=O)NC2=N1
9.14	IUPAC digitized pKa	-1	-2	O=C1CNc2[n-]cnc(=O)c2N1	O=C1CNc2[n-]cnc(=O)c2[N-]1,O=C1C[N-]c2[nH]cnc(=O)c2[N-]1,O=C1C[N-]c2[n-]cnc(=O)c2N1	mol9677	O=C1CNc2[nH]cnc(=O)c2N1
8.45	IUPAC digitized pKa	0	-1	O=C1CNc2c([nH]cnc2=O)N1	O=C1CNc2c([n-]cnc2=O)N1	mol9678	O=C1CNc2c([nH]cnc2=O)N1
11.05	IUPAC digitized pKa	-1	-2	O=C1[N-]c2nccnc2[C@@H](O)N1,O=C1[N-][C@H](O)c2nccnc2N1,O=C1Nc2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-](O)N1	O=C1[N-][C@H]([O-])c2nccnc2N1,O=C1[N-]c2nccnc2[C-](O)N1,O=C1[N-][C-](O)c2nccnc2N1,O=C1[N-]c2nccnc2[C@@H](O)[N-]1,O=C1[N-]c2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-]([O-])N1	mol9679	O=C1Nc2nccnc2C(O)N1
13.03	AttenGpKa training set	-1	-2	O=C1[N-]c2nccnc2[C@@H](O)N1,O=C1[N-][C@H](O)c2nccnc2N1,O=C1Nc2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-](O)N1	O=C1[N-][C@H]([O-])c2nccnc2N1,O=C1[N-]c2nccnc2[C-](O)N1,O=C1[N-][C-](O)c2nccnc2N1,O=C1[N-]c2nccnc2[C@@H](O)[N-]1,O=C1[N-]c2nccnc2[C@@H]([O-])N1,O=C1Nc2nccnc2[C-]([O-])N1	mol9679	O=C1Nc2nccnc2C(O)N1
7.94	IUPAC digitized pKa	0	-1	Cn1cc2[nH]c(=O)nc-2[nH]c1=O	Cn1cc2[nH]c(=O)nc-2[n-]c1=O,Cn1cc2[n-]c(=O)nc-2[nH]c1=O	mol9683	Cn1cc2[nH]c(=O)nc-2[nH]c1=O
8.39	IUPAC digitized pKa	0	-1	Cn1c2nc(=O)[nH]c-2c[nH]c1=O	Cn1c2nc(=O)[nH]c-2c[n-]c1=O,Cn1c2nc(=O)[n-]c-2c[nH]c1=O	mol9684	Cn1c2nc(=O)[nH]c-2c[nH]c1=O
12.1	IUPAC digitized pKa	-1	-2	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C[O-]	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
12.8	IUPAC digitized pKa	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
12.1000003814697	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
12.1	AttenGpKa training set	0	-1	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	[O-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO	mol9685	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
3.89	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
3.85	Datawarrior	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
3.8499999	OCHEM	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
3.8199999332428	QSARToolbox	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
3.89000010490417	QSARToolbox	0	-1	O=C(O)Cc1cccs1	O=C([O-])Cc1cccs1	mol9686	O=C(O)Cc1cccs1
1.29	IUPAC digitized pKa	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.76	IUPAC digitized pKa	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.84	IUPAC digitized pKa	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.16	IUPAC digitized pKa	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.72	Datawarrior	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.5	OCHEM	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.16000008583069	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.09999990463257	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
1.28999996185303	QSARToolbox	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
2.67	AttenGpKa training set	0	-1	O=[S@](O)c1ccccc1	O=[S@]([O-])c1ccccc1	mol9687	O=S(O)c1ccccc1
3.59	IUPAC digitized pKa	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.56	IUPAC digitized pKa	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.76	IUPAC digitized pKa	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.66	Datawarrior	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.6600001	OCHEM	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.75999999046326	QSARToolbox	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.55999994277954	QSARToolbox	0	-1	Cc1csc(C(=O)O)c1	Cc1csc(C(=O)[O-])c1	mol9688	Cc1csc(C(=O)O)c1
3.7	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)s1	Cc1ccc(C(=O)[O-])s1	mol9689	Cc1ccc(C(=O)O)s1
3.76	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)s1	Cc1ccc(C(=O)[O-])s1	mol9689	Cc1ccc(C(=O)O)s1
3.82	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)[se]1	Cc1ccc(C(=O)[O-])[se]1	mol9691	Cc1ccc(C(=O)O)[se]1
8.15	IUPAC digitized pKa	0	-1	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1	O=C1C[C@H]2C(=O)[N-]C(=O)[C@H]2N1,O=C1C[C@H]2C(=O)NC(=O)[C@H]2[N-]1	mol9692	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1
8.14999961853027	QSARToolbox	0	-1	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1	O=C1C[C@H]2C(=O)[N-]C(=O)[C@H]2N1,O=C1C[C@H]2C(=O)NC(=O)[C@H]2[N-]1	mol9692	O=C1C[C@H]2C(=O)NC(=O)[C@H]2N1
7.81	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
7.8099999	OCHEM	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
7.80999994277954	QSARToolbox	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
3.6	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c([N+](=O)[O-])c1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
7.7	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])c([N+](=O)[O-])c1,Nc1ccc(O)c([N+](=O)[O-])c1	Nc1ccc([O-])c([N+](=O)[O-])c1	mol6049	Nc1ccc(O)c([N+](=O)[O-])c1
9.44	IUPAC digitized pKa	-1	-2	O=C1Nc2cnc(=O)[n-]c2N[C@H]1O	O=C1[N-]c2cnc(=O)[n-]c2N[C@H]1O,O=C1[N-]c2cnc(=O)[nH]c2N[C@H]1[O-],O=C1[N-]c2cnc(=O)[nH]c2N[C-]1O,O=C1Nc2cnc(=O)[n-]c2N[C@H]1[O-],O=C1Nc2cnc(=O)[nH]c2[N-][C@H]1[O-],O=C1Nc2cnc(=O)[nH]c2[N-][C-]1O,O=C1Nc2cnc(=O)[n-]c2N[C-]1O,O=C1Nc2cnc(=O)[n-]c2[N-][C@H]1O,O=C1Nc2cnc(=O)[nH]c2N[C-]1[O-],O=C1[N-]c2cnc(=O)[nH]c2[N-][C@H]1O	mol9695	O=C1Nc2cnc(=O)[nH]c2NC1O
11.5	IUPAC digitized pKa	-2	-3	O=C1[N-]c2cnc(=O)[n-]c2N[C@H]1O,O=C1[N-]c2cnc(=O)[nH]c2N[C@H]1[O-],O=C1[N-]c2cnc(=O)[nH]c2N[C-]1O,O=C1Nc2cnc(=O)[n-]c2N[C@H]1[O-],O=C1Nc2cnc(=O)[nH]c2[N-][C@H]1[O-],O=C1Nc2cnc(=O)[nH]c2[N-][C-]1O,O=C1Nc2cnc(=O)[n-]c2N[C-]1O,O=C1Nc2cnc(=O)[n-]c2[N-][C@H]1O,O=C1Nc2cnc(=O)[nH]c2N[C-]1[O-],O=C1[N-]c2cnc(=O)[nH]c2[N-][C@H]1O	O=C1[N-]c2cnc(=O)[n-]c2N[C-]1O,O=C1Nc2cnc(=O)[n-]c2N[C-]1[O-],O=C1[N-]c2cnc(=O)[nH]c2N[C-]1[O-],O=C1[N-]c2cnc(=O)[nH]c2[N-][C-]1O,O=C1[N-]c2cnc(=O)[nH]c2[N-][C@H]1[O-],O=C1[N-]c2cnc(=O)[n-]c2N[C@H]1[O-],O=C1Nc2cnc(=O)[n-]c2[N-][C-]1O,O=C1Nc2cnc(=O)[nH]c2[N-][C-]1[O-],O=C1Nc2cnc(=O)[n-]c2[N-][C@H]1[O-],O=C1[N-]c2cnc(=O)[n-]c2[N-][C@H]1O	mol9695	O=C1Nc2cnc(=O)[nH]c2NC1O
7.07	IUPAC digitized pKa	-1	-2	O=C1CNc2[n-]c(=O)[nH]c(=O)c2N1,O=C1CNc2[nH]c(=O)[n-]c(=O)c2N1	O=C1CNc2[n-]c(=O)[n-]c(=O)c2N1	mol9696	O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1
5.75	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O	Cn1c(=O)[n-]c2[nH]c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)[n-]c2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)[nH]c2c1=O	mol9697	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
10.6	IUPAC digitized pKa	-1	-2	Cn1c(=O)[n-]c2[nH]c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)[n-]c2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)[nH]c2c1=O	Cn1c(=O)[nH]c2[n-]c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2[nH]c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2[n-]c(=O)[nH]c2c1=O	mol9697	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O
5.75	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21	Cn1c(=O)[n-]c(=O)c2[nH]c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[n-]c21,Cn1c(=O)[nH]c(=O)c2[n-]c(=O)[nH]c21	mol9698	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
5.6	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21	Cn1c(=O)[n-]c2[nH]c(=O)[nH]c(=O)c21,Cn1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c21,Cn1c(=O)[nH]c2[n-]c(=O)[nH]c(=O)c21	mol9699	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21
10.3	IUPAC digitized pKa	-1	-2	Cn1c(=O)[n-]c2[nH]c(=O)[nH]c(=O)c21,Cn1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c21,Cn1c(=O)[nH]c2[n-]c(=O)[nH]c(=O)c21	Cn1c(=O)[n-]c2[nH]c(=O)[n-]c(=O)c21,Cn1c(=O)[nH]c2[n-]c(=O)[n-]c(=O)c21,Cn1c(=O)[n-]c2[n-]c(=O)[nH]c(=O)c21	mol9699	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21
3.8	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)s1	COc1ccc(C(=O)[O-])s1	mol9700	COc1ccc(C(=O)O)s1
4.31	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c(=O)[nH]c1=O	O=C(O)Cc1c[n-]c(=O)[nH]c1=O,O=C(O)Cc1c[nH]c(=O)[n-]c1=O,O=C([O-])Cc1c[nH]c(=O)[nH]c1=O	mol9701	O=C(O)Cc1c[nH]c(=O)[nH]c1=O
9.97	IUPAC digitized pKa	-1	-2	O=C(O)Cc1c[n-]c(=O)[nH]c1=O,O=C(O)Cc1c[nH]c(=O)[n-]c1=O,O=C([O-])Cc1c[nH]c(=O)[nH]c1=O	O=C([O-])Cc1c[n-]c(=O)[nH]c1=O,O=C([O-])Cc1c[nH]c(=O)[n-]c1=O,O=C(O)Cc1c[n-]c(=O)[n-]c1=O	mol9701	O=C(O)Cc1c[nH]c(=O)[nH]c1=O
7.93	IUPAC digitized pKa	0	-1	COC(=O)c1cc(=O)[nH]c(=O)[nH]1	COC(=O)c1cc(=O)[n-]c(=O)[nH]1,COC(=O)c1cc(=O)[nH]c(=O)[n-]1	mol9702	COC(=O)c1cc(=O)[nH]c(=O)[nH]1
10.52	IUPAC digitized pKa	-1	-2	Cn1c(=O)cc(C(=O)O)[n-]c1=O,Cn1c(=O)cc(C(=O)[O-])[nH]c1=O	Cn1c(=O)cc(C(=O)[O-])[n-]c1=O	mol9703	Cn1c(=O)cc(C(=O)O)[nH]c1=O
9.35	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccccc1[O-],O=S(=O)([O-])c1ccccc1O	O=S(=O)([O-])c1ccccc1[O-]	mol9705	O=S(=O)(O)c1ccccc1O
8.95	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
8.56	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
8.97	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
9.52	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
8.7	OCHEM	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
8.886666667	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	O=S(=O)([O-])c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
-2.19	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc(O)cc1	O=S(=O)([O-])c1ccc(O)cc1,O=S(=O)(O)c1ccc([O-])cc1	mol9706	O=S(=O)(O)c1ccc(O)cc1
8.26	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c(O)c1,O=S(=O)(O)c1ccc(O)c([O-])c1	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
12.8	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	O=S(=O)([O-])c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
8.5	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c(O)c1,O=S(=O)(O)c1ccc(O)c([O-])c1	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
12.16	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	O=S(=O)([O-])c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
8.1	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c(O)c1,O=S(=O)(O)c1ccc(O)c([O-])c1	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
12.2	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	O=S(=O)([O-])c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
8.38	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c(O)c1,O=S(=O)(O)c1ccc(O)c([O-])c1	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
12.48	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc([O-])c(O)c1,O=S(=O)([O-])c1ccc(O)c([O-])c1,O=S(=O)(O)c1ccc([O-])c([O-])c1	O=S(=O)([O-])c1ccc([O-])c([O-])c1	mol9707	O=S(=O)(O)c1ccc(O)c(O)c1
8.39	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(O)c1,O=S(=O)([O-])c1cc(O)c(O)c(O)c1,O=S(=O)(O)c1cc(O)c([O-])c(O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(O)c1,O=S(=O)(O)c1cc([O-])c(O)c([O-])c1,O=S(=O)([O-])c1cc(O)c([O-])c(O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(O)c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
11.4	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
12.3	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
10.2	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(O)c1,O=S(=O)(O)c1cc([O-])c(O)c([O-])c1,O=S(=O)([O-])c1cc(O)c([O-])c(O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(O)c1	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
8.85	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(O)c1,O=S(=O)(O)c1cc([O-])c(O)c([O-])c1,O=S(=O)([O-])c1cc(O)c([O-])c(O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(O)c1	O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1,O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1,O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1	mol9708	O=S(=O)(O)c1cc(O)c(O)c(O)c1
12.55	IUPAC digitized pKa	0	-1	NC(=S)c1ccccn1	[NH-]C(=S)c1ccccn1	mol9709	NC(=S)c1ccccn1
12.44	IUPAC digitized pKa	0	-1	NC(=S)c1ccccn1	[NH-]C(=S)c1ccccn1	mol9709	NC(=S)c1ccccn1
10.95	IUPAC digitized pKa	0	-1	S=C1NCc2nccnc2N1	S=C1[N-]Cc2nccnc2N1,S=C1[N-]c2nccnc2CN1	mol9710	S=C1NCc2nccnc2N1
8.8	IUPAC digitized pKa	0	-1	Cn1cnc2nc[nH]c2c1=S	Cn1cnc2nc[n-]c2c1=S	mol9711	Cn1cnc2nc[nH]c2c1=S
8.2	IUPAC digitized pKa	0	-1	Cc1nc2nc[nH]c2c(=S)[nH]1	Cc1nc2nc[n-]c2c(=S)[nH]1,Cc1nc2nc[nH]c2c(=S)[n-]1	mol9712	Cc1nc2nc[nH]c2c(=S)[nH]1
7.9	IUPAC digitized pKa	0	-1	Cn1cnc2nc[nH]c(=S)c21	Cn1cnc2nc[n-]c(=S)c21	mol9713	Cn1cnc2nc[nH]c(=S)c21
7.8	IUPAC digitized pKa	0	-1	Cc1nc2nc[nH]c(=S)c2[nH]1	Cc1nc2nc[nH]c(=S)c2[n-]1,Cc1nc2nc[n-]c(=S)c2[nH]1	mol9714	Cc1nc2nc[nH]c(=S)c2[nH]1
9.79	IUPAC digitized pKa	0	-1	N#CCNc1c(N)nc[nH]c1=O	N#CCNc1c(N)nc[n-]c1=O	mol9715	N#CCNc1c(N)nc[nH]c1=O
5.85	IUPAC digitized pKa	0	-1	Cc1nn2c(C)n[nH]c2nc1=O	Cc1nn2c(C)n[n-]c2nc1=O	mol9716	Cc1nn2c(C)n[nH]c2nc1=O
7.7	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1O	Nc1cccc(O)c1O,[NH3+]c1cccc([O-])c1O,[NH3+]c1cccc(O)c1[O-]	mol9718	Nc1cccc(O)c1O
10.5	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1O,[NH3+]c1cccc([O-])c1O,[NH3+]c1cccc(O)c1[O-]	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	mol9718	Nc1cccc(O)c1O
11.9	IUPAC digitized pKa	-1	-2	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	Nc1cccc([O-])c1[O-]	mol9718	Nc1cccc(O)c1O
7.7	AttenGpKa training set	0	-1	Nc1cccc(O)c1O,[NH3+]c1cccc([O-])c1O,[NH3+]c1cccc(O)c1[O-]	[NH3+]c1cccc([O-])c1[O-],Nc1cccc(O)c1[O-],Nc1cccc([O-])c1O	mol9718	Nc1cccc(O)c1O
8.12	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)c(O)c1	[NH3+]c1ccc(O)c([O-])c1,[NH3+]c1ccc([O-])c(O)c1,Nc1ccc(O)c(O)c1	mol9719	Nc1ccc(O)c(O)c1
10.65	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(O)c([O-])c1,[NH3+]c1ccc([O-])c(O)c1,Nc1ccc(O)c(O)c1	Nc1ccc(O)c([O-])c1,Nc1ccc([O-])c(O)c1,[NH3+]c1ccc([O-])c([O-])c1	mol9719	Nc1ccc(O)c(O)c1
12.11	IUPAC digitized pKa	-1	-2	Nc1ccc(O)c([O-])c1,Nc1ccc([O-])c(O)c1,[NH3+]c1ccc([O-])c([O-])c1	Nc1ccc([O-])c([O-])c1	mol9719	Nc1ccc(O)c(O)c1
8.18	AttenGpKa training set	0	-1	[NH3+]c1ccc(O)c([O-])c1,[NH3+]c1ccc([O-])c(O)c1,Nc1ccc(O)c(O)c1	Nc1ccc(O)c([O-])c1,Nc1ccc([O-])c(O)c1,[NH3+]c1ccc([O-])c([O-])c1	mol9719	Nc1ccc(O)c(O)c1
7.88	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)cc(O)c1	Nc1cc(O)cc(O)c1,[NH3+]c1cc([O-])cc(O)c1	mol9720	Nc1cc(O)cc(O)c1
9.23	IUPAC digitized pKa	0	-1	Nc1cc(O)cc(O)c1,[NH3+]c1cc([O-])cc(O)c1	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
11.16	IUPAC digitized pKa	-1	-2	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	Nc1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
7.88	AttenGpKa training set	0	-1	Nc1cc(O)cc(O)c1,[NH3+]c1cc([O-])cc(O)c1	Nc1cc([O-])cc(O)c1,[NH3+]c1cc([O-])cc([O-])c1	mol9720	Nc1cc(O)cc(O)c1
10.18	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])ccc1O,Nc1cc(O)ccc1O,[NH3+]c1cc(O)ccc1[O-]	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
11.3	IUPAC digitized pKa	-1	-2	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	Nc1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
10.05	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])ccc1O,Nc1cc(O)ccc1O,[NH3+]c1cc(O)ccc1[O-]	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
11.25	IUPAC digitized pKa	-1	-2	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	Nc1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
8.01	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)ccc1O	[NH3+]c1cc([O-])ccc1O,Nc1cc(O)ccc1O,[NH3+]c1cc(O)ccc1[O-]	mol9721	Nc1cc(O)ccc1O
10.65	OCHEM	-1	-2	Nc1cc([O-])ccc1O,Nc1cc(O)ccc1[O-],[NH3+]c1cc([O-])ccc1[O-]	Nc1cc([O-])ccc1[O-]	mol9721	Nc1cc(O)ccc1O
5.1	IUPAC digitized pKa	0	-1	Cc1cc[nH]c1C(=O)O	Cc1cc[n-]c1C(=O)O,Cc1cc[nH]c1C(=O)[O-]	mol9722	Cc1cc[nH]c1C(=O)O
5.0999999	OCHEM	0	-1	Cc1cc[nH]c1C(=O)O	Cc1cc[n-]c1C(=O)O,Cc1cc[nH]c1C(=O)[O-]	mol9722	Cc1cc[nH]c1C(=O)O
4.6	IUPAC digitized pKa	0	-1	Cc1c[nH]c(C(=O)O)c1	Cc1c[nH]c(C(=O)[O-])c1,Cc1c[n-]c(C(=O)O)c1	mol9723	Cc1c[nH]c(C(=O)O)c1
4.5999999	OCHEM	0	-1	Cc1c[nH]c(C(=O)O)c1	Cc1c[nH]c(C(=O)[O-])c1,Cc1c[n-]c(C(=O)O)c1	mol9723	Cc1c[nH]c(C(=O)O)c1
4.88	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)[nH]1	Cc1ccc(C(=O)O)[n-]1,Cc1ccc(C(=O)[O-])[nH]1	mol9724	Cc1ccc(C(=O)O)[nH]1
5.0	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)[nH]1	Cc1ccc(C(=O)O)[n-]1,Cc1ccc(C(=O)[O-])[nH]1	mol9724	Cc1ccc(C(=O)O)[nH]1
5.65	IUPAC digitized pKa	0	-1	Cc1c[nH]cc1C(=O)O	Cc1c[nH]cc1C(=O)[O-],Cc1c[n-]cc1C(=O)O	mol9726	Cc1c[nH]cc1C(=O)O
5.6500001	OCHEM	0	-1	Cc1c[nH]cc1C(=O)O	Cc1c[nH]cc1C(=O)[O-],Cc1c[n-]cc1C(=O)O	mol9726	Cc1c[nH]cc1C(=O)O
5.35	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)O)c[nH]1	Cc1cc(C(=O)O)c[n-]1,Cc1cc(C(=O)[O-])c[nH]1	mol9727	Cc1cc(C(=O)O)c[nH]1
5.3499999	OCHEM	0	-1	Cc1cc(C(=O)O)c[nH]1	Cc1cc(C(=O)O)c[n-]1,Cc1cc(C(=O)[O-])c[nH]1	mol9727	Cc1cc(C(=O)O)c[nH]1
7.17	IUPAC digitized pKa	0	-1	COc1nc(=O)c2c(nnn2C)[nH]1	COc1nc(=O)c2c(nnn2C)[n-]1	mol9728	COc1nc(=O)c2c(nnn2C)[nH]1
7.69	IUPAC digitized pKa	0	-1	COc1nc2nn(C)nc2c(=O)[nH]1	COc1nc2nn(C)nc2c(=O)[n-]1	mol9729	COc1nc2nn(C)nc2c(=O)[nH]1
1.75	IUPAC digitized pKa	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.63	Datawarrior	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
2.1	OCHEM	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
2.09999990463257	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.91999995708466	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.35000002384186	QSARToolbox	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
1.7	AttenGpKa training set	0	-1	O=[P@H](O)c1ccccc1	O=[P@H]([O-])c1ccccc1	mol9730	O=[PH](O)c1ccccc1
4.4	IUPAC digitized pKa	0	-1	O=C(O)CNc1cc[nH]c(=O)n1,O=C([O-])C[NH2+]c1cc[nH]c(=O)n1,O=C([O-])CNc1cc[nH]c(=O)[nH+]1	O=C(O)CNc1cc[n-]c(=O)n1,O=C([O-])CNc1cc[nH]c(=O)n1	mol9732	O=C(O)CNc1cc[nH]c(=O)n1
12.6	IUPAC digitized pKa	-1	-2	O=C(O)CNc1cc[n-]c(=O)n1,O=C([O-])CNc1cc[nH]c(=O)n1	O=C([O-])CNc1cc[n-]c(=O)n1	mol9732	O=C(O)CNc1cc[nH]c(=O)n1
7.43	IUPAC digitized pKa	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
2.015	OCHEM	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.07	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.83000004291534	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.07000017166138	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.60000002384186	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.01999998092651	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
6.84999990463257	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
7.143333333	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1	O=P([O-])([O-])c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
1.763333333	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1	O=P([O-])(O)c1ccccc1	mol9734	O=P(O)(O)c1ccccc1
3.65	IUPAC digitized pKa	0	-1	O=[As](O)(O)c1ccccc1	O=[As]([O-])(O)c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
8.77	IUPAC digitized pKa	-1	-2	O=[As]([O-])(O)c1ccccc1	O=[As]([O-])([O-])c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
3.9	OCHEM	0	-1	O=[As](O)(O)c1ccccc1	O=[As]([O-])(O)c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
8.18	OCHEM	-1	-2	O=[As]([O-])(O)c1ccccc1	O=[As]([O-])([O-])c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
3.47000002861023	QSARToolbox	0	-1	O=[As](O)(O)c1ccccc1	O=[As]([O-])(O)c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
8.47999954223633	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccccc1	O=[As]([O-])([O-])c1ccccc1	mol9735	O=[As](O)(O)c1ccccc1
6.34	IUPAC digitized pKa	0	-1	CCOC(=O)c1n[nH]c(=O)[nH]c1=O	CCOC(=O)c1n[nH]c(=O)[n-]c1=O,CCOC(=O)c1n[n-]c(=O)[nH]c1=O	mol9736	CCOC(=O)c1n[nH]c(=O)[nH]c1=O
6.6	IUPAC digitized pKa	0	-1	CCOc1nc(=O)[nH]cc1[N+](=O)[O-]	CCOc1nc(=O)[n-]cc1[N+](=O)[O-]	mol9738	CCOc1nc(=O)[nH]cc1[N+](=O)[O-]
4.88	IUPAC digitized pKa	0	-1	CCOc1nc(=O)c([N+](=O)[O-])c[nH]1	CCOc1nc(=O)c([N+](=O)[O-])c[n-]1	mol9739	CCOc1nc(=O)c([N+](=O)[O-])c[nH]1
2.92	IUPAC digitized pKa	0	-1	C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)O	C[C@@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	mol9740	C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
5.25	IUPAC digitized pKa	-1	-2	C[C@@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	C[C@@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)[O-]	mol9740	C[C@@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
2.72	IUPAC digitized pKa	0	-1	C[C@@]1(C(=O)O)C[C@]1(Cl)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	mol9741	C[C@@]1(C(=O)O)C[C@]1(Cl)C(=O)O
4.27	IUPAC digitized pKa	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	C[C@@]1(C(=O)[O-])C[C@]1(Cl)C(=O)[O-]	mol9741	C[C@@]1(C(=O)O)C[C@]1(Cl)C(=O)O
6.28	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
1.46	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1ccccc1	O=P([O-])(O)Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
6.29	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
1.0	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1ccccc1	O=P([O-])(O)Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
5.88	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
6.2	OCHEM	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
5.88000011444092	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
5.966666667	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1ccccc1	O=P([O-])([O-])Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
1.23	AttenGpKa training set	0	-1	O=P(O)(O)Oc1ccccc1	O=P([O-])(O)Oc1ccccc1	mol9742	O=P(O)(O)Oc1ccccc1
4.04	IUPAC digitized pKa	0	-1	O=[As](O)(O)c1ccccc1O	O=[As]([O-])(O)c1ccccc1O,O=[As](O)(O)c1ccccc1[O-]	mol9743	O=[As](O)(O)c1ccccc1O
7.92	IUPAC digitized pKa	-1	-2	O=[As]([O-])(O)c1ccccc1O,O=[As](O)(O)c1ccccc1[O-]	O=[As]([O-])([O-])c1ccccc1O,O=[As]([O-])(O)c1ccccc1[O-]	mol9743	O=[As](O)(O)c1ccccc1O
13.27	IUPAC digitized pKa	-2	-3	O=[As]([O-])([O-])c1ccccc1O,O=[As]([O-])(O)c1ccccc1[O-]	O=[As]([O-])([O-])c1ccccc1[O-]	mol9743	O=[As](O)(O)c1ccccc1O
3.85	IUPAC digitized pKa	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
8.63	IUPAC digitized pKa	-1	-2	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
10.13	IUPAC digitized pKa	-2	-3	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	O=[As]([O-])([O-])c1ccc([O-])cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
4.2	OCHEM	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
8.3	OCHEM	-1	-2	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
10.05	OCHEM	-2	-3	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	O=[As]([O-])([O-])c1ccc([O-])cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
8.36999988555908	QSARToolbox	-1	-2	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
10.0500001907349	QSARToolbox	-2	-3	O=[As]([O-])(O)c1ccc([O-])cc1,O=[As]([O-])([O-])c1ccc(O)cc1	O=[As]([O-])([O-])c1ccc([O-])cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
3.89000010490417	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
1.10000002384186	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(O)cc1	O=[As](O)(O)c1ccc([O-])cc1,O=[As]([O-])(O)c1ccc(O)cc1	mol9744	O=[As](O)(O)c1ccc(O)cc1
4.11	IUPAC digitized pKa	0	-1	O=[As](O)(O)c1ccc(O)cc1O	O=[As](O)(O)c1ccc([O-])cc1O,O=[As]([O-])(O)c1ccc(O)cc1O,O=[As](O)(O)c1ccc(O)cc1[O-]	mol9745	O=[As](O)(O)c1ccc(O)cc1O
7.98	IUPAC digitized pKa	-1	-2	O=[As](O)(O)c1ccc([O-])cc1O,O=[As]([O-])(O)c1ccc(O)cc1O,O=[As](O)(O)c1ccc(O)cc1[O-]	O=[As]([O-])(O)c1ccc(O)cc1[O-],O=[As]([O-])(O)c1ccc([O-])cc1O,O=[As]([O-])([O-])c1ccc(O)cc1O,O=[As](O)(O)c1ccc([O-])cc1[O-]	mol9745	O=[As](O)(O)c1ccc(O)cc1O
9.82	IUPAC digitized pKa	-2	-3	O=[As]([O-])(O)c1ccc(O)cc1[O-],O=[As]([O-])(O)c1ccc([O-])cc1O,O=[As]([O-])([O-])c1ccc(O)cc1O,O=[As](O)(O)c1ccc([O-])cc1[O-]	O=[As]([O-])(O)c1ccc([O-])cc1[O-],O=[As]([O-])([O-])c1ccc(O)cc1[O-],O=[As]([O-])([O-])c1ccc([O-])cc1O	mol9745	O=[As](O)(O)c1ccc(O)cc1O
2.92	IUPAC digitized pKa	0	-1	O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]	O=C1CCC(=O)N1C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9746	O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]
3.03	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O	O=C([O-])C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,O=C(O)C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	mol9748	O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
4.42	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,O=C(O)C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	O=C([O-])C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	mol9748	O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
2.02	IUPAC digitized pKa	0	-1	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	mol9749	CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
2.20000004768372	QSARToolbox	0	-1	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O	CC(=O)O[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	mol9749	CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
4.24	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)[O-])[nH+]n1C,Cc1cc(C(=O)O)nn1C	Cc1cc(C(=O)[O-])nn1C	mol9750	Cc1cc(C(=O)O)nn1C
3.31	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)[O-])n(C)[nH+]1,Cc1cc(C(=O)O)n(C)n1	Cc1cc(C(=O)[O-])n(C)n1	mol9751	Cc1cc(C(=O)O)n(C)n1
9.9	IUPAC digitized pKa	0	-1	CCc1c[nH]c(=O)[nH]c1=O	CCc1c[n-]c(=O)[nH]c1=O,CCc1c[nH]c(=O)[n-]c1=O	mol9752	CCc1c[nH]c(=O)[nH]c1=O
7.2	IUPAC digitized pKa	0	-1	CC(=O)N1C(=O)NC(=O)[C@H]1C	CC(=O)N1C(=O)[N-]C(=O)[C@H]1C	mol9753	CC(=O)N1C(=O)NC(=O)C1C
3.24	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.47	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
3.55	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.55	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
4.55999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
3.54999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol9757	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se]1
1.85	IUPAC digitized pKa	0	-1	CC(=O)O[C@H](C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]	CC(=O)O[C@H](C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]	mol9758	CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]
1.85000002384186	QSARToolbox	0	-1	CC(=O)O[C@H](C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]	CC(=O)O[C@H](C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]	mol9758	CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]
4.4	IUPAC digitized pKa	1	0	CNc1ccn(C)c(=O)[nH+]1,C[NH2+]c1ccn(C)c(=O)n1	CNc1ccn(C)c(=O)n1	mol4161	CNc1ccn(C)c(=O)n1
4.47	Datawarrior	1	0	CNc1ccn(C)c(=O)[nH+]1,C[NH2+]c1ccn(C)c(=O)n1	CNc1ccn(C)c(=O)n1	mol4161	CNc1ccn(C)c(=O)n1
4.4699998	OCHEM	1	0	CNc1ccn(C)c(=O)[nH+]1,C[NH2+]c1ccn(C)c(=O)n1	CNc1ccn(C)c(=O)n1	mol4161	CNc1ccn(C)c(=O)n1
2.014	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.299	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.32	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.343	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.365	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.427	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.452	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.481	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.511	IUPAC digitized pKa	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.4	OCHEM	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CC(C)[C@H](C#N)C(=O)O	CC(C)[C@H](C#N)C(=O)[O-]	mol9760	CC(C)C(C#N)C(=O)O
8.9	IUPAC digitized pKa	0	-1	CC(C)=CC(=O)C=NO	CC(C)=CC(=O)C=N[O-]	mol9761	CC(C)=CC(=O)C=NO
8.8999996	OCHEM	0	-1	CC(C)=CC(=O)C=NO	CC(C)=CC(=O)C=N[O-]	mol9761	CC(C)=CC(=O)C=NO
8.89999961853027	QSARToolbox	0	-1	CC(C)=CC(=O)C=NO	CC(C)=CC(=O)C=N[O-]	mol9761	CC(C)=CC(=O)C=NO
2.0	IUPAC digitized pKa	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.371	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.67	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
2.061	IUPAC digitized pKa	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.992	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.082	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.05	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.16	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.87	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
8.85	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.6	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
8.6	IUPAC digitized pKa	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
14.37	IUPAC digitized pKa	-1	-2	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	N[C@H](Cc1c[n-]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.8	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.53	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.76	Datawarrior	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.0	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.06	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.78	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
6.49	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.17	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.21	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.11	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.12	Datawarrior	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
16.0	Datawarrior	-1	-2	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	N[C@H](Cc1c[n-]cn1)C(=O)[O-]	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.0	OCHEM	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.39999997615814	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.82000005245209	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.70000004768372	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.79999995231628	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
9.14000034332275	QSARToolbox	0	-1	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.92999982833862	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
5.94000005722046	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.49000000953674	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.62000000476837	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
1.76999998092651	QSARToolbox	2	1	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]cn1)C(=O)O	mol9762	NC(Cc1c[nH]cn1)C(=O)O
7.45	IUPAC digitized pKa	0	-1	CC(C)c1n[nH]c(=O)[nH]c1=O	CC(C)c1n[n-]c(=O)[nH]c1=O,CC(C)c1n[nH]c(=O)[n-]c1=O	mol9766	CC(C)c1n[nH]c(=O)[nH]c1=O
7.5	IUPAC digitized pKa	0	-1	CCCc1n[nH]c(=O)[nH]c1=O	CCCc1n[n-]c(=O)[nH]c1=O,CCCc1n[nH]c(=O)[n-]c1=O	mol9767	CCCc1n[nH]c(=O)[nH]c1=O
8.0	IUPAC digitized pKa	-2	-3	[O-]N=C1CCCC(=NO)C1=N[O-],[O-]N=C1CCCC(=N[O-])C1=NO	[O-]N=C1CCCC(=N[O-])C1=N[O-]	mol9772	ON=C1CCCC(=NO)C1=NO
11.09	Datawarrior	-1	-2	[O-]N=C1CCCC(=NO)C1=NO,[O-]N=C1CCCC(=N[O-])C1=[NH+]O,[O-]N=C1C(=NO)CCCC1=NO,[O-]N=C1CCCC(=[NH+]O)C1=N[O-]	[O-]N=C1CCCC(=NO)C1=N[O-],[O-]N=C1CCCC(=N[O-])C1=NO	mol9772	ON=C1CCCC(=NO)C1=NO
8.1199999	OCHEM	-2	-3	[O-]N=C1CCCC(=NO)C1=N[O-],[O-]N=C1CCCC(=N[O-])C1=NO	[O-]N=C1CCCC(=N[O-])C1=N[O-]	mol9772	ON=C1CCCC(=NO)C1=NO
9.58	IUPAC digitized pKa	0	-1	Cn1c(NO)cc(=O)n(C)c1=O	Cn1c(N[O-])cc(=O)n(C)c1=O	mol9773	Cn1c(NO)cc(=O)n(C)c1=O
8.5	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](Br)C=O	CCOC(=O)[C-](Br)C=O	mol9774	CCOC(=O)C(Br)C=O
7.2	IUPAC digitized pKa	0	-1	CCOC(=O)/C(=N/O)C(C)=O	CCOC(=O)/C(=N/[O-])C(C)=O	mol9775	CCOC(=O)/C(=N/O)C(C)=O
8.72	IUPAC digitized pKa	0	-1	CC(=O)OCC(=O)C=NO	CC(=O)OCC(=O)C=N[O-]	mol9776	CC(=O)OCC(=O)C=NO
5.0	IUPAC digitized pKa	0	-1	N#CCCCCC([N+](=O)[O-])[N+](=O)[O-]	N#CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9777	N#CCCCCC([N+](=O)[O-])[N+](=O)[O-]
0.8	IUPAC digitized pKa	1	0	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.71	IUPAC digitized pKa	-1	-2	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.47	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
9.71	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.65	IUPAC digitized pKa	1	0	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.94	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
10.334	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.9	IUPAC digitized pKa	-1	-2	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.5	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
9.73	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.7	IUPAC digitized pKa	-1	-2	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.4	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
9.67	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.3	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
3.0	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
10.76	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.69	IUPAC digitized pKa	-1	-2	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
1.66	IUPAC digitized pKa	-1	-2	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.953	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.948	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.956	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.978	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)cc1	COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O)cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
10.594	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
10.454	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
10.23	IUPAC digitized pKa	-2	-3	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O)cc1,COc1ccc([C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc([C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	COc1ccc([C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1	mol9778	COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
2.57	IUPAC digitized pKa	-1	-2	O=C([O-])C[N+](O)(CC(=O)[O-])CC(=O)O,O=C([O-])C[N+]([O-])(CC(=O)O)CC(=O)O	O=C([O-])C[N+](O)(CC(=O)[O-])CC(=O)[O-],O=C([O-])C[N+]([O-])(CC(=O)[O-])CC(=O)O	mol9779	O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O
7.89	IUPAC digitized pKa	-2	-3	O=C([O-])C[N+](O)(CC(=O)[O-])CC(=O)[O-],O=C([O-])C[N+]([O-])(CC(=O)[O-])CC(=O)O	O=C([O-])C[N+]([O-])(CC(=O)[O-])CC(=O)[O-]	mol9779	O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O
1.16	IUPAC digitized pKa	0	-1	NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	[NH-]C(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],NC(=O)CCC(C[C-]([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9780	NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
1.6	IUPAC digitized pKa	1	0	Cc1n[nH]c([NH+](C)C)nc1=O,Cc1[nH+][nH]c(N(C)C)nc1=O,Cc1n[nH]c(N(C)C)[nH+]c1=O	Cc1n[nH]c(N(C)C)nc1=O	mol9781	Cc1n[nH]c(N(C)C)nc1=O
4.5	IUPAC digitized pKa	1	0	C[C@@H](CC(=O)O)C1(C)N=[NH+]1,C[C@@H](CC(=O)[O-])C1(C)[NH+]=[NH+]1	C[C@@H](CC(=O)[O-])C1(C)N=[NH+]1,C[C@@H](CC(=O)O)C1(C)N=N1	mol9782	CC(CC(=O)O)C1(C)N=N1
10.6	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCC1=NO	[O-]N=C1CCCCC1=N[O-]	mol9783	ON=C1CCCCC1=NO
12.4	IUPAC digitized pKa	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.68	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCC1=NO	[O-]N=C1CCCCC1=N[O-]	mol9783	ON=C1CCCCC1=NO
11.92	IUPAC digitized pKa	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.7	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCC1=NO	[O-]N=C1CCCCC1=N[O-]	mol9783	ON=C1CCCCC1=NO
12.16	IUPAC digitized pKa	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.1	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCC1=NO	[O-]N=C1CCCCC1=N[O-]	mol9783	ON=C1CCCCC1=NO
10.53	OCHEM	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.6000003814697	QSARToolbox	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
10.5100002288818	QSARToolbox	0	-1	[O-]N=C1CCCCC1=[NH+]O,ON=C1CCCCC1=NO	[O-]N=C1CCCCC1=NO	mol9783	ON=C1CCCCC1=NO
11.92	IUPAC digitized pKa	0	-1	CC1(C)CNC(=O)NC1=O	CC1(C)C[N-]C(=O)NC1=O,CC1(C)CNC(=O)[N-]C1=O	mol9784	CC1(C)CNC(=O)NC1=O
11.73	IUPAC digitized pKa	0	-1	C[C@@H]1C(=O)NC(=O)N[C@@H]1C	C[C@@H]1C(=O)[N-]C(=O)N[C@@H]1C,C[C@@H]1C(=O)NC(=O)[N-][C@@H]1C	mol9785	C[C@@H]1C(=O)NC(=O)N[C@@H]1C
11.67	IUPAC digitized pKa	0	-1	C[C@@H]1NC(=O)NC(=O)[C@H]1C	C[C@@H]1NC(=O)[N-]C(=O)[C@H]1C,C[C@@H]1[N-]C(=O)NC(=O)[C@H]1C	mol9786	C[C@@H]1NC(=O)NC(=O)[C@H]1C
11.44	IUPAC digitized pKa	0	-1	CC1(C)CC(=O)NC(=O)N1	CC1(C)CC(=O)[N-]C(=O)N1,CC1(C)CC(=O)NC(=O)[N-]1	mol9787	CC1(C)CC(=O)NC(=O)N1
3.717	IUPAC digitized pKa	0	-1	C=CCCSCC(=O)O	C=CCCSCC(=O)[O-]	mol9788	C=CCCSCC(=O)O
9.78	IUPAC digitized pKa	-1	-2	CC(=O)OCC(C=NO)=N[O-],CC(=O)OCC(C=N[O-])=NO	CC(=O)OCC(C=N[O-])=N[O-]	mol9789	CC(=O)OCC(C=NO)=NO
3.84	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCCC(=O)O	O=C([O-])CCSCCC(=O)[O-]	mol9790	O=C(O)CCSCCC(=O)O
4.66	IUPAC digitized pKa	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.09	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCCC(=O)O	O=C([O-])CCSCCC(=O)[O-]	mol9790	O=C(O)CCSCCC(=O)O
4.91	IUPAC digitized pKa	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.11	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.39	OCHEM	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.1100001335144	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
3.83999991416931	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
5.80000019073486	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.90999984741211	QSARToolbox	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
4.93	AttenGpKa training set	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
3.87	AttenGpKa training set	0	-1	O=C(O)CCSCCC(=O)O	O=C([O-])CCSCCC(=O)O	mol9790	O=C(O)CCSCCC(=O)O
3.74	IUPAC digitized pKa	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
4.3	IUPAC digitized pKa	-1	-2	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	CC(C)(SCC(=O)[O-])C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.48000001907349	QSARToolbox	0	-1	CC(C)(SCC(=O)O)C(=O)O	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	CC(C)(SCC(=O)[O-])C(=O)O,CC(C)(SCC(=O)O)C(=O)[O-]	CC(C)(SCC(=O)[O-])C(=O)[O-]	mol9791	CC(C)(SCC(=O)O)C(=O)O
3.4	IUPAC digitized pKa	0	-1	C[C@@H](S[C@H](C)C(=O)O)C(=O)O	C[C@@H](S[C@H](C)C(=O)O)C(=O)[O-]	mol9792	CC(SC(C)C(=O)O)C(=O)O
4.84	IUPAC digitized pKa	-1	-2	C[C@@H](S[C@H](C)C(=O)O)C(=O)[O-]	C[C@@H](S[C@H](C)C(=O)[O-])C(=O)[O-]	mol9792	CC(SC(C)C(=O)O)C(=O)O
3.66	IUPAC digitized pKa	0	-1	CCOC(=O)CSCC(=O)O	CCOC(=O)CSCC(=O)[O-]	mol9793	CCOC(=O)CSCC(=O)O
3.16	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.1	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.19	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.81	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.39	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.21	IUPAC digitized pKa	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.475	OCHEM	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.16000008583069	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
4.09999990463257	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	O=C(O)CSCCSCC(=O)O	O=C([O-])CSCCSCC(=O)O	mol9794	O=C(O)CSCCSCC(=O)O
3.88	IUPAC digitized pKa	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
4.47	IUPAC digitized pKa	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
4.02	IUPAC digitized pKa	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
4.77	IUPAC digitized pKa	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
4.6	AttenGpKa training set	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
3.9	AttenGpKa training set	0	-1	O=C(O)CCSSCCC(=O)O	O=C([O-])CCSSCCC(=O)O	mol9795	O=C(O)CCSSCCC(=O)O
3.78	IUPAC digitized pKa	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC(=O)O)[N+](=O)[O-]	O=C([O-])CCN(CCC(=O)[O-])[N+](=O)[O-]	mol9796	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]
5.02	IUPAC digitized pKa	0	-1	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],O=C([O-])CC[NH+](CCC(=O)O)[N+](=O)[O-]	O=C([O-])CC[NH+](CCC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC(=O)O)[N+](=O)[O-]	mol9796	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]
5.07000017166138	QSARToolbox	0	-1	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],O=C([O-])CC[NH+](CCC(=O)O)[N+](=O)[O-]	O=C([O-])CC[NH+](CCC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC(=O)O)[N+](=O)[O-]	mol9796	O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]
2.49	IUPAC digitized pKa	1	0	C[NH+](C)N=Cc1[nH]nnc1NC(N)=O,CN(C)[NH+]=Cc1[nH]nnc1NC(N)=O,CN(C)N=Cc1[nH]n[nH+]c1NC(N)=O,CN(C)N=Cc1[nH][nH+]nc1NC(N)=O	CN(C)N=Cc1[nH]nnc1NC(N)=O	mol9797	CN(C)N=Cc1[nH]nnc1NC(N)=O
7.75	IUPAC digitized pKa	0	-1	CN(C)N=Cc1[nH]nnc1NC(N)=O	CN(C)N=Cc1[n-]nnc1NC(N)=O	mol9797	CN(C)N=Cc1[nH]nnc1NC(N)=O
9.5	IUPAC digitized pKa	0	-1	CC(=O)C(=NO)C(C)C	CC(=O)C(=N[O-])C(C)C	mol9798	CC(=O)C(=NO)C(C)C
2.29	IUPAC digitized pKa	1	0	O=C(O)[C@@H]1CCCC[NH2+]1	O=C([O-])[C@@H]1CCCC[NH2+]1,O=C(O)[C@@H]1CCCCN1	mol9799	O=C(O)[C@@H]1CCCCN1
10.77	IUPAC digitized pKa	0	-1	O=C([O-])[C@@H]1CCCC[NH2+]1,O=C(O)[C@@H]1CCCCN1	O=C([O-])[C@@H]1CCCCN1	mol9799	O=C(O)[C@@H]1CCCCN1
8.8	IUPAC digitized pKa	1	0	[NH3+]CCC[C@H]1NC(=O)NC1=O	NCCC[C@H]1NC(=O)NC1=O	mol9801	NCCCC1NC(=O)NC1=O
10.5	IUPAC digitized pKa	0	-1	NCCC[C@H]1NC(=O)NC1=O	NCCC[C@H]1NC(=O)[N-]C1=O,NCCC[C@H]1[N-]C(=O)NC1=O	mol9801	NCCCC1NC(=O)NC1=O
4.6	IUPAC digitized pKa	0	-1	C[C@H](Cl)CCCC(=O)O	C[C@H](Cl)CCCC(=O)[O-]	mol9802	CC(Cl)CCCC(=O)O
4.59999990463257	QSARToolbox	0	-1	C[C@H](Cl)CCCC(=O)O	C[C@H](Cl)CCCC(=O)[O-]	mol9802	CC(Cl)CCCC(=O)O
5.2	IUPAC digitized pKa	1	0	CCOC(=O)[C@@H]([NH3+])C(C)=O	CCOC(=O)[C@@H](N)C(C)=O	mol9803	CCOC(=O)C(N)C(C)=O
11.0	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](N)C(C)=O	CCOC(=O)[C-](N)C(C)=O,[CH2-]C(=O)[C@H](N)C(=O)OCC	mol9803	CCOC(=O)C(N)C(C)=O
5.6	IUPAC digitized pKa	1	0	O=C1NC(=O)[C@H](CCC[NH2+]O)N1	O=C1NC(=O)[C@H](CCCNO)N1	mol9804	O=C1NC(=O)C(CCCNO)N1
9.0	IUPAC digitized pKa	0	-1	O=C1NC(=O)[C@H](CCCNO)N1	O=C1NC(=O)[C@H](CCCN[O-])N1	mol9804	O=C1NC(=O)C(CCCNO)N1
2.55	IUPAC digitized pKa	0	-1	CC[NH+](CC(=O)[O-])CC(=O)O,CCN(CC(=O)O)CC(=O)O	CC[NH+](CC(=O)[O-])CC(=O)[O-],CCN(CC(=O)[O-])CC(=O)O	mol9805	CCN(CC(=O)O)CC(=O)O
8.56	IUPAC digitized pKa	-1	-2	CC[NH+](CC(=O)[O-])CC(=O)[O-],CCN(CC(=O)[O-])CC(=O)O	CCN(CC(=O)[O-])CC(=O)[O-]	mol9805	CCN(CC(=O)O)CC(=O)O
2.70000004768372	QSARToolbox	0	-1	CC[NH+](CC(=O)[O-])CC(=O)O,CCN(CC(=O)O)CC(=O)O	CC[NH+](CC(=O)[O-])CC(=O)[O-],CCN(CC(=O)[O-])CC(=O)O	mol9805	CCN(CC(=O)O)CC(=O)O
2.16	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
8.72	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
13.7	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCO)CC(=O)[O-]	O=C([O-])CN(CC[O-])CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
2.44	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
9.92	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
2.2	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
2.22	IUPAC digitized pKa	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
8.67	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
8.73	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
1.91	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CCO)CC(=O)O	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	mol9806	O=C(O)CN(CCO)CC(=O)O
2.16000008583069	QSARToolbox	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
8.72999954223633	QSARToolbox	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
2.04999995231628	QSARToolbox	1	0	O=C(O)C[NH+](CCO)CC(=O)O	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	mol9806	O=C(O)CN(CCO)CC(=O)O
2.20000004768372	QSARToolbox	0	-1	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
1.96000003814697	QSARToolbox	1	0	O=C(O)C[NH+](CCO)CC(=O)O	O=C(O)CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)O	mol9806	O=C(O)CN(CCO)CC(=O)O
8.77999973297119	QSARToolbox	-1	-2	O=C([O-])CN(CCO)CC(=O)O,O=C([O-])C[NH+](CCO)CC(=O)[O-]	O=C([O-])CN(CCO)CC(=O)[O-]	mol9806	O=C(O)CN(CCO)CC(=O)O
4.49	IUPAC digitized pKa	0	-1	CN(C)C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CN(C)C(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9807	CN(C)C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
3.0	IUPAC digitized pKa	0	-1	S=C(S)NC1CCCC1	S=C([S-])NC1CCCC1	mol9808	S=C(S)NC1CCCC1
2.84	IUPAC digitized pKa	0	-1	S=C(S)NC1CCCC1	S=C([S-])NC1CCCC1	mol9808	S=C(S)NC1CCCC1
6.32	IUPAC digitized pKa	0	-1	S=C(S)N1CCCCC1	S=C([S-])N1CCCCC1	mol9809	S=C(S)N1CCCCC1
5.64	IUPAC digitized pKa	0	-1	S=C(S)N1CCCCC1	S=C([S-])N1CCCCC1	mol9809	S=C(S)N1CCCCC1
7.7	IUPAC digitized pKa	0	-1	S=C(S)N1CCCCC1	S=C([S-])N1CCCCC1	mol9809	S=C(S)N1CCCCC1
1.62	IUPAC digitized pKa	0	-1	CC(C)(C)COC(=S)S	CC(C)(C)COC(=S)[S-]	mol9810	CC(C)(C)COC(=S)S
1.8	IUPAC digitized pKa	0	-1	CCCCCOC(=S)S	CCCCCOC(=S)[S-]	mol9811	CCCCCOC(=S)S
2.96	IUPAC digitized pKa	0	-1	CCCCCOC(=S)S	CCCCCOC(=S)[S-]	mol9811	CCCCCOC(=S)S
3.44	IUPAC digitized pKa	0	-1	CCCCCOC(=S)S	CCCCCOC(=S)[S-]	mol9811	CCCCCOC(=S)S
7.05	IUPAC digitized pKa	1	0	CC(=O)C(CN(C)C)=[NH+]O,CC(=O)C(C[NH+](C)C)=NO	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	mol9812	CC(=O)C(CN(C)C)=NO
6.92	IUPAC digitized pKa	1	0	CC(=O)C(CN(C)C)=[NH+]O,CC(=O)C(C[NH+](C)C)=NO	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	mol9812	CC(=O)C(CN(C)C)=NO
10.35	IUPAC digitized pKa	0	-1	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	CC(=O)C(CN(C)C)=N[O-]	mol9812	CC(=O)C(CN(C)C)=NO
7.05000019073486	QSARToolbox	1	0	CC(=O)C(CN(C)C)=[NH+]O,CC(=O)C(C[NH+](C)C)=NO	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	mol9812	CC(=O)C(CN(C)C)=NO
10.4499998092651	QSARToolbox	0	-1	CC(=O)C(C[NH+](C)C)=N[O-],CC(=O)C(CN(C)C)=NO	CC(=O)C(CN(C)C)=N[O-]	mol9812	CC(=O)C(CN(C)C)=NO
3.739	IUPAC digitized pKa	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.81	Datawarrior	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.8099999	OCHEM	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.80999994277954	QSARToolbox	0	-1	CCCCSCC(=O)O	CCCCSCC(=O)[O-]	mol9813	CCCCSCC(=O)O
3.768	IUPAC digitized pKa	0	-1	CC[C@@H](C)SCC(=O)O	CC[C@@H](C)SCC(=O)[O-]	mol9814	CCC(C)SCC(=O)O
5.58	IUPAC digitized pKa	0	-1	[NH3+]CCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)O,[NH3+]CC[NH+](CC(=O)[O-])CC(=O)[O-],NCCN(CC(=O)O)CC(=O)O	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
11.05	IUPAC digitized pKa	-1	-2	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	NCCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
5.57999992370606	QSARToolbox	0	-1	[NH3+]CCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)O,[NH3+]CC[NH+](CC(=O)[O-])CC(=O)[O-],NCCN(CC(=O)O)CC(=O)O	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
11.0500001907349	QSARToolbox	-1	-2	NCCN(CC(=O)[O-])CC(=O)O,NCC[NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	NCCN(CC(=O)[O-])CC(=O)[O-]	mol9815	NCCN(CC(=O)O)CC(=O)O
5.05	IUPAC digitized pKa	0	-1	CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9816	CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-]
6.48	IUPAC digitized pKa	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.57	IUPAC digitized pKa	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.42	IUPAC digitized pKa	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.46	IUPAC digitized pKa	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.55	IUPAC digitized pKa	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.62	IUPAC digitized pKa	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.8	OCHEM	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.16	OCHEM	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.42000007629395	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.51000022888184	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
6.48000001907349	QSARToolbox	0	-1	O=C([O-])CNCC[NH2+]CC(=O)O,O=C(O)CNCCNCC(=O)O,O=C([O-])C[NH2+]CCNCC(=O)O,O=C([O-])C[NH2+]CC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
9.56999969482422	QSARToolbox	-1	-2	O=C([O-])CNCCNCC(=O)O,O=C([O-])CNCC[NH2+]CC(=O)[O-]	O=C([O-])CNCCNCC(=O)[O-]	mol9817	O=C(O)CNCCNCC(=O)O
5.6	IUPAC digitized pKa	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.41	IUPAC digitized pKa	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.23	IUPAC digitized pKa	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.07	IUPAC digitized pKa	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.5	Datawarrior	0	-1	CCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9818	CCCCCC([N+](=O)[O-])[N+](=O)[O-]
6.03	IUPAC digitized pKa	1	0	C[NH+]1CCN(C(=S)S)CC1	C[NH+]1CCN(C(=S)[S-])CC1,CN1CCN(C(=S)S)CC1	mol9820	CN1CCN(C(=S)S)CC1
6.62	IUPAC digitized pKa	0	-1	C[NH+]1CCN(C(=S)[S-])CC1,CN1CCN(C(=S)S)CC1	CN1CCN(C(=S)[S-])CC1	mol9820	CN1CCN(C(=S)S)CC1
7.42	IUPAC digitized pKa	0	-1	C[NH+]1CCN(C(=S)[S-])CC1,CN1CCN(C(=S)S)CC1	CN1CCN(C(=S)[S-])CC1	mol9820	CN1CCN(C(=S)S)CC1
9.75	IUPAC digitized pKa	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.48	IUPAC digitized pKa	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.58	Datawarrior	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.5799999	OCHEM	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.69999980926514	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.47999954223633	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.64999961853027	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
10.9300003051758	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.65999984741211	QSARToolbox	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
9.7	AttenGpKa training set	0	-1	CCCCCC(=O)NO	CCCCCC(=O)N[O-]	mol678	CCCCCC(=O)NO
8.4	IUPAC digitized pKa	0	-1	CC(=N[O-])C(CN(C)C)=[NH+]O,CC(=N[O-])C(C[NH+](C)C)=NO,CC(=NO)C(C[NH+](C)C)=N[O-],CC(=[NH+]O)C(CN(C)C)=N[O-],CC(=NO)C(CN(C)C)=NO	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.45	IUPAC digitized pKa	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.6	Datawarrior	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
12.5	Datawarrior	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
8.3999996	OCHEM	0	-1	CC(=N[O-])C(CN(C)C)=[NH+]O,CC(=N[O-])C(C[NH+](C)C)=NO,CC(=NO)C(C[NH+](C)C)=N[O-],CC(=[NH+]O)C(CN(C)C)=N[O-],CC(=NO)C(CN(C)C)=NO	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.6000003814697	QSARToolbox	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=N[O-])C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
3.81	IUPAC digitized pKa	1	0	C[NH+](C)C[C@H](O)CC(=O)O	CN(C)C[C@H](O)CC(=O)O,C[NH+](C)C[C@H](O)CC(=O)[O-]	mol9822	CN(C)CC(O)CC(=O)O
3.80999994277954	QSARToolbox	1	0	C[NH+](C)C[C@H](O)CC(=O)O	CN(C)C[C@H](O)CC(=O)O,C[NH+](C)C[C@H](O)CC(=O)[O-]	mol9822	CN(C)CC(O)CC(=O)O
2.2	IUPAC digitized pKa	0	-1	O=P(O)(O)C1CCCCC1	O=P([O-])(O)C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
8.3	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C1CCCCC1	O=P([O-])([O-])C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
2.20000004768372	QSARToolbox	0	-1	O=P(O)(O)C1CCCCC1	O=P([O-])(O)C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
8.30000019073486	QSARToolbox	-1	-2	O=P([O-])(O)C1CCCCC1	O=P([O-])([O-])C1CCCCC1	mol9823	O=P(O)(O)C1CCCCC1
3.3	IUPAC digitized pKa	0	-1	CCOP(=O)(CC(=O)O)OCC	CCOP(=O)(CC(=O)[O-])OCC	mol9824	CCOP(=O)(CC(=O)O)OCC
3.48000001907349	QSARToolbox	0	-1	CCOP(=O)(CC(=O)O)OCC	CCOP(=O)(CC(=O)[O-])OCC	mol9824	CCOP(=O)(CC(=O)O)OCC
3.29999995231628	QSARToolbox	0	-1	CCOP(=O)(CC(=O)O)OCC	CCOP(=O)(CC(=O)[O-])OCC	mol9824	CCOP(=O)(CC(=O)O)OCC
9.24	IUPAC digitized pKa	0	-1	N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,[NH3+][C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	mol9825	N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
5.84	IUPAC digitized pKa	-1	-2	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.97000002861023	QSARToolbox	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.97	AttenGpKa training set	0	-1	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.11	AttenGpKa training set	-1	-2	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9826	O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.49	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.5	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.54	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.61	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.67	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.22	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.24	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.28	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.31	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.65	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.11	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.6	IUPAC digitized pKa	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.2	IUPAC digitized pKa	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
11.71	IUPAC digitized pKa	-2	-3	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H]([O-])COP(=O)(O)O,O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)(O)O,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)([O-])O,O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)([O-])O,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)([O-])O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)([O-])O,O=C[C-]([O-])[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)(O)O,O=C[C-](O)[C@@H]([O-])[C@H]([O-])[C@H](O)COP(=O)(O)O,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H]([O-])COP(=O)(O)O,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)COP(=O)([O-])O,O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H]([O-])COP(=O)(O)O,O=C[C-]([O-])[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)(O)O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])COP(=O)([O-])O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)([O-])[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-],O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H]([O-])COP(=O)(O)O,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)([O-])O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H]([O-])[C@H](O)COP(=O)(O)O,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H]([O-])COP(=O)(O)O,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])COP(=O)([O-])O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)([O-])[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.939999997615814	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.1100001335144	QSARToolbox	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
0.94	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	mol9827	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
2.91	IUPAC digitized pKa	0	-1	CC(C)CCNC(=S)S	CC(C)CCNC(=S)[S-]	mol9828	CC(C)CCNC(=S)S
2.73	IUPAC digitized pKa	0	-1	CC(C)CCNC(=S)S	CC(C)CCNC(=S)[S-]	mol9828	CC(C)CCNC(=S)S
9.24	IUPAC digitized pKa	1	0	CNC(C)(C)C(C)=[NH+]O,C[NH2+]C(C)(C)C(C)=NO	CNC(C)(C)C(C)=NO,C[NH2+]C(C)(C)C(C)=N[O-]	mol9829	CNC(C)(C)C(C)=NO
7.2	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(=O)NO	CC[NH+](CC)CC(=O)N[O-],CCN(CC)CC(=O)NO	mol9830	CCN(CC)CC(=O)NO
7.19999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NO	CC[NH+](CC)CC(=O)N[O-],CCN(CC)CC(=O)NO	mol9830	CCN(CC)CC(=O)NO
8.4	IUPAC digitized pKa	1	0	C[NH+](C)CCCC(=O)NO	CN(C)CCCC(=O)NO,C[NH+](C)CCCC(=O)N[O-]	mol9831	CN(C)CCCC(=O)NO
8.39999961853027	QSARToolbox	1	0	C[NH+](C)CCCC(=O)NO	CN(C)CCCC(=O)NO,C[NH+](C)CCCC(=O)N[O-]	mol9831	CN(C)CCCC(=O)NO
9.36	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H](N)C(=O)O,NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
11.5	IUPAC digitized pKa	0	-1	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H](N)C(=O)O,NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@@H](N)C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
2.06	OCHEM	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
9.1	OCHEM	1	0	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H](N)C(=O)O,NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
13.2	OCHEM	-1	-2	NC(N)=NCCC[C@@H](N)C(=O)[O-]	[NH-]C([NH-])=NCCC[C@@H](N)C(=O)O,[NH-]C(N)=NCCC[C@@H](N)C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
2.17000007629395	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
2.02999997138977	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
1.82000005245209	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)O,NC(N)=[NH+]CCC[C@@H](N)C(=O)O	mol9832	NC(N)=NCCCC(N)C(=O)O
5.7	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCCC[NH2+]O)C(=O)[O-],N[C@@H](CCCC[NH2+]O)C(=O)O,[NH3+][C@@H](CCCCNO)C(=O)O	N[C@@H](CCCC[NH2+]O)C(=O)[O-],N[C@@H](CCCCNO)C(=O)O,[NH3+][C@@H](CCCCNO)C(=O)[O-],[NH3+][C@@H](CCCCN[O-])C(=O)O	mol9833	NC(CCCCNO)C(=O)O
9.5	IUPAC digitized pKa	0	-1	N[C@@H](CCCC[NH2+]O)C(=O)[O-],N[C@@H](CCCCNO)C(=O)O,[NH3+][C@@H](CCCCNO)C(=O)[O-],[NH3+][C@@H](CCCCN[O-])C(=O)O	N[C@@H](CCCCNO)C(=O)[O-],[NH3+][C@@H](CCCCN[O-])C(=O)[O-],N[C@@H](CCCCN[O-])C(=O)O	mol9833	NC(CCCCNO)C(=O)O
9.5	IUPAC digitized pKa	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[S-]	mol1940	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS
9.35	IUPAC digitized pKa	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[S-]	mol1940	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS
9.2	IUPAC digitized pKa	0	-1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[S-]	mol1940	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS
6.43	IUPAC digitized pKa	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
7.28	IUPAC digitized pKa	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.14	IUPAC digitized pKa	-2	-3	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.93	IUPAC digitized pKa	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.08	IUPAC digitized pKa	-2	-3	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.91	IUPAC digitized pKa	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.07	IUPAC digitized pKa	-2	-3	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
5.94	IUPAC digitized pKa	-2	-3	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.75	IUPAC digitized pKa	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
1.48000001907349	QSARToolbox	0	-1	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
6.28999996185303	QSARToolbox	-3	-4	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,O=C(COP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	mol9834	O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
7.93	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
8.10999965667725	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
7.98000001907349	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
7.9	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol9835	NCCCC[C@H](N)C(=O)NO
3.26	IUPAC digitized pKa	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.33	Datawarrior	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.3299999	OCHEM	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.46000003814697	QSARToolbox	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
3.20000004768372	QSARToolbox	0	-1	CCCP(=O)(O)CCC	CCCP(=O)([O-])CCC	mol9836	CCCP(=O)(O)CCC
2.4	IUPAC digitized pKa	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
8.2	IUPAC digitized pKa	-1	-2	CCCCCCP(=O)([O-])O	CCCCCCP(=O)([O-])[O-]	mol9837	CCCCCCP(=O)(O)O
2.6	IUPAC digitized pKa	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
7.9	IUPAC digitized pKa	-1	-2	CCCCCCP(=O)([O-])O	CCCCCCP(=O)([O-])[O-]	mol9837	CCCCCCP(=O)(O)O
2.5	OCHEM	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
8.25	OCHEM	-1	-2	CCCCCCP(=O)([O-])O	CCCCCCP(=O)([O-])[O-]	mol9837	CCCCCCP(=O)(O)O
2.59999990463257	QSARToolbox	0	-1	CCCCCCP(=O)(O)O	CCCCCCP(=O)([O-])O	mol9837	CCCCCCP(=O)(O)O
1.59	IUPAC digitized pKa	0	-1	CCCOP(=O)(O)OCCC	CCCOP(=O)([O-])OCCC	mol9838	CCCOP(=O)(O)OCCC
0.870000004768372	QSARToolbox	0	-1	CCCOP(=O)(O)OCCC	CCCOP(=O)([O-])OCCC	mol9838	CCCOP(=O)(O)OCCC
1.8	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCCCCP(=O)(O)O	O=P([O-])(O)CCCCCCP(=O)([O-])O,O=P([O-])([O-])CCCCCCP(=O)(O)O	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
3.07	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCCCCP(=O)(O)O	O=P([O-])(O)CCCCCCP(=O)(O)O	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
7.65	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCCCCP(=O)([O-])O,O=P([O-])([O-])CCCCCCP(=O)(O)O	O=P([O-])([O-])CCCCCCP(=O)([O-])O	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
8.37	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCCCCP(=O)([O-])O	O=P([O-])([O-])CCCCCCP(=O)([O-])[O-]	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
3.12	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCCCCP(=O)(O)O	O=P([O-])(O)CCCCCCP(=O)(O)O	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
7.73	IUPAC digitized pKa	-2	-3	O=P([O-])(O)CCCCCCP(=O)([O-])O,O=P([O-])([O-])CCCCCCP(=O)(O)O	O=P([O-])([O-])CCCCCCP(=O)([O-])O	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
8.56	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCCCCP(=O)([O-])O	O=P([O-])([O-])CCCCCCP(=O)([O-])[O-]	mol9841	O=P(O)(O)CCCCCCP(=O)(O)O
0.15	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1[O-]	mol9845	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O
0.152	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1[O-]	mol9845	O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O
1.13	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	mol9846	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
5.35	IUPAC digitized pKa	0	-1	O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1	O=c1nc2nc(C(F)(F)F)[n-]c2c[nH]1,O=c1nc2nc(C(F)(F)F)[nH]c2c[n-]1	mol9847	O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1
10.92	IUPAC digitized pKa	-1	-2	O=c1nc2nc(C(F)(F)F)[n-]c2c[nH]1,O=c1nc2nc(C(F)(F)F)[nH]c2c[n-]1	O=c1nc2nc(C(F)(F)F)[n-]c2c[n-]1	mol9847	O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1
10.9	IUPAC digitized pKa	-1	-2	O=c1[n-]cnc2nc(C(F)(F)F)[nH]c12,O=c1[nH]cnc2nc(C(F)(F)F)[n-]c12	O=c1[n-]cnc2nc(C(F)(F)F)[n-]c12	mol9848	O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12
1.10000002384186	QSARToolbox	1	0	O=c1[nH]cnc2[nH+]c(C(F)(F)F)[nH]c12,O=c1[nH]c[nH+]c2nc(C(F)(F)F)[nH]c12	O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12	mol9848	O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12
6.21	IUPAC digitized pKa	0	-1	Oc1c(Cl)cc(Br)cc1Cl	[O-]c1c(Cl)cc(Br)cc1Cl	mol2011	Oc1c(Cl)cc(Br)cc1Cl
6.21000003814697	QSARToolbox	0	-1	Oc1c(Cl)cc(Br)cc1Cl	[O-]c1c(Cl)cc(Br)cc1Cl	mol2011	Oc1c(Cl)cc(Br)cc1Cl
6.24	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Br)cc1Cl	[O-]c1c(Cl)cc(Br)cc1Cl	mol2011	Oc1c(Cl)cc(Br)cc1Cl
3.549	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.56	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.7	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.6	Hunt	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.555	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.54999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.55999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
3.61	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(Cl)c1	mol731	O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1
4.708	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Br)cc(Br)c1O	O=[N+]([O-])c1cc(Br)cc(Br)c1[O-]	mol9849	O=[N+]([O-])c1cc(Br)cc(Br)c1O
4.71	OCHEM	0	-1	O=[N+]([O-])c1cc(Br)cc(Br)c1O	O=[N+]([O-])c1cc(Br)cc(Br)c1[O-]	mol9849	O=[N+]([O-])c1cc(Br)cc(Br)c1O
4.71000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)cc(Br)c1O	O=[N+]([O-])c1cc(Br)cc(Br)c1[O-]	mol9849	O=[N+]([O-])c1cc(Br)cc(Br)c1O
3.392	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.7	Datawarrior	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.39	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.39000010490417	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.70000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.324	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(I)c(O)c(I)c1	O=[N+]([O-])c1cc(I)c([O-])c(I)c1	mol9850	O=[N+]([O-])c1cc(I)c(O)c(I)c1
3.32	OCHEM	0	-1	O=[N+]([O-])c1cc(I)c(O)c(I)c1	O=[N+]([O-])c1cc(I)c([O-])c(I)c1	mol9850	O=[N+]([O-])c1cc(I)c(O)c(I)c1
3.3199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc(I)c(O)c(I)c1	O=[N+]([O-])c1cc(I)c([O-])c(I)c1	mol9850	O=[N+]([O-])c1cc(I)c(O)c(I)c1
2.1	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.01	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.06	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.2	Hunt	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.055	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Cl)c([O-])c([N+](=O)[O-])c1	mol733	O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
2.96	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
3.45	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.97	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.96000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.97000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol1863	O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O
2.11	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	mol9851	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1
2.35	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	mol9851	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1
2.23	OCHEM	0	-1	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	mol9851	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1
2.10999989509583	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(Br)c([O-])c([N+](=O)[O-])c1	mol9851	O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1
7.86	IUPAC digitized pKa	0	-1	O=c1cccc2[nH]snc1-2	O=c1cccc2[n-]snc1-2	mol9852	O=c1cccc2[nH]snc1-2
8.16	IUPAC digitized pKa	0	-1	O=c1ccc2ns[nH]c-2c1	O=c1ccc2ns[n-]c-2c1	mol9853	O=c1ccc2ns[nH]c-2c1
8.16	IUPAC digitized pKa	1	0	O=c1cccc2[nH][se][nH+]c1-2	O=c1cccc2[nH][se]nc1-2	mol9854	O=c1cccc2[nH][se]nc1-2
8.06	IUPAC digitized pKa	1	0	O=c1ccc2[nH+][se][nH]c-2c1	O=c1ccc2n[se][nH]c-2c1	mol9855	O=c1ccc2n[se][nH]c-2c1
7.64	IUPAC digitized pKa	0	-1	Oc1ccc(Br)cc1Cl	[O-]c1ccc(Br)cc1Cl	mol9856	Oc1ccc(Br)cc1Cl
7.6399998664856	QSARToolbox	0	-1	Oc1ccc(Br)cc1Cl	[O-]c1ccc(Br)cc1Cl	mol9856	Oc1ccc(Br)cc1Cl
5.7	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C(Cl)=C1	O=C1C=CC(=N[O-])C(Cl)=C1	mol9857	O=C1C=CC(=NO)C(Cl)=C1
5.6	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C=C1Cl	O=C1C=CC(=N[O-])C=C1Cl	mol9858	O=C1C=CC(=NO)C=C1Cl
4.09	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(Cl)cc[nH+]1,O=C(O)c1cc(Cl)ccn1	O=C([O-])c1cc(Cl)ccn1	mol9859	O=C(O)c1cc(Cl)ccn1
2.54	IUPAC digitized pKa	0	-1	O=C(O)c1cccnc1Cl,O=C([O-])c1ccc[nH+]c1Cl	O=C([O-])c1cccnc1Cl	mol9860	O=C(O)c1cccnc1Cl
4.4	IUPAC digitized pKa	0	-1	O=C(O)c1cnccc1Cl,O=C([O-])c1c[nH+]ccc1Cl	O=C([O-])c1cnccc1Cl	mol9861	O=C(O)c1cnccc1Cl
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccnc(Cl)c1,O=C([O-])c1cc[nH+]c(Cl)c1	O=C([O-])c1ccnc(Cl)c1	mol9862	O=C(O)c1ccnc(Cl)c1
5.7	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C(Br)=C1	O=C1C=CC(=N[O-])C(Br)=C1	mol9863	O=C1C=CC(=NO)C(Br)=C1
5.55	IUPAC digitized pKa	0	-1	O=C1C=CC(=NO)C=C1Br	O=C1C=CC(=N[O-])C=C1Br	mol9864	O=C1C=CC(=NO)C=C1Br
5.45	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.31	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.6	Hunt	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.38	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.30999994277954	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.42	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(Cl)c1	O=[N+]([O-])c1ccc([O-])c(Cl)c1	mol734	O=[N+]([O-])c1ccc(O)c(Cl)c1
5.483	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
5.48	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
5.48000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
5.48299980163574	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Cl)c1O	O=[N+]([O-])c1cccc(Cl)c1[O-]	mol9865	O=[N+]([O-])c1cccc(Cl)c1O
6.05	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
6.05000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
6.5	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Cl)cc1O	O=[N+]([O-])c1ccc(Cl)cc1[O-]	mol2329	O=[N+]([O-])c1ccc(Cl)cc1O
6.458	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.46	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.36	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
3.5	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.48	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.459	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.46000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.45800018310547	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.3600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)ccc1O	O=[N+]([O-])c1cc(Cl)ccc1[O-]	mol9866	O=[N+]([O-])c1cc(Cl)ccc1O
6.07	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
6.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
6.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(F)cc1O	O=[N+]([O-])c1ccc(F)cc1[O-]	mol735	O=[N+]([O-])c1ccc(F)cc1O
0.53	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
5.47	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
5.48	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
5.46999979019165	QSARToolbox	-1	-2	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
0.529999971389771	QSARToolbox	0	-1	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)Oc1cc(Cl)c(Cl)cc1Cl	mol9868	O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl
9.15	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1c(O)c(O)c(S(=O)(=O)[O-])c(Br)c1Br,O=S(=O)(O)c1c([O-])c([O-])c(S(=O)(=O)O)c(Br)c1Br,O=S(=O)([O-])c1c([O-])c(O)c(S(=O)(=O)O)c(Br)c1Br,O=S(=O)([O-])c1c(O)c([O-])c(S(=O)(=O)O)c(Br)c1Br	O=S(=O)([O-])c1c([O-])c([O-])c(S(=O)(=O)O)c(Br)c1Br,O=S(=O)([O-])c1c([O-])c(O)c(S(=O)(=O)[O-])c(Br)c1Br	mol9869	O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br
12.6	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1c([O-])c([O-])c(S(=O)(=O)O)c(Br)c1Br,O=S(=O)([O-])c1c([O-])c(O)c(S(=O)(=O)[O-])c(Br)c1Br	O=S(=O)([O-])c1c([O-])c([O-])c(S(=O)(=O)[O-])c(Br)c1Br	mol9869	O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br
5.241	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.24	Datawarrior	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.2399998	OCHEM	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.23999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
6.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.92	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.715	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.64	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6399999	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.7	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
5.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
5.45	IUPAC digitized pKa	0	-1	Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21	Cn1c(Br)nc2c(=O)[n-]c(=O)[nH]c21,Cn1c(Br)nc2c(=O)[nH]c(=O)[n-]c21	mol9870	Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21
3.89	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(Cl)s1	O=C([O-])Cc1ccc(Cl)s1	mol9871	O=C(O)Cc1ccc(Cl)s1
3.8900001	OCHEM	0	-1	O=C(O)Cc1ccc(Cl)s1	O=C([O-])Cc1ccc(Cl)s1	mol9871	O=C(O)Cc1ccc(Cl)s1
3.89000010490417	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)s1	O=C([O-])Cc1ccc(Cl)s1	mol9871	O=C(O)Cc1ccc(Cl)s1
2.68	IUPAC digitized pKa	0	-1	O=[S@](O)c1cccc(Cl)c1	O=[S@]([O-])c1cccc(Cl)c1	mol9872	O=S(O)c1cccc(Cl)c1
2.76	IUPAC digitized pKa	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
1.81	IUPAC digitized pKa	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
1.14999997615814	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
1.80999994277954	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Cl)cc1	O=[S@@]([O-])c1ccc(Cl)cc1	mol9873	O=S(O)c1ccc(Cl)cc1
3.08	IUPAC digitized pKa	0	-1	O=[S@@](O)c1ccc(Br)cc1	O=[S@@]([O-])c1ccc(Br)cc1	mol9875	O=S(O)c1ccc(Br)cc1
1.89	IUPAC digitized pKa	0	-1	O=[S@@](O)c1ccc(Br)cc1	O=[S@@]([O-])c1ccc(Br)cc1	mol9875	O=S(O)c1ccc(Br)cc1
1.88999998569489	QSARToolbox	0	-1	O=[S@@](O)c1ccc(Br)cc1	O=[S@@]([O-])c1ccc(Br)cc1	mol9875	O=S(O)c1ccc(Br)cc1
2.81	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.88	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.21	Datawarrior	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
0.550000011920929	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.87999999523163	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.86	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([S@@](=O)O)cc1	O=[N+]([O-])c1ccc([S@@](=O)[O-])cc1	mol9878	O=[N+]([O-])c1ccc(S(=O)O)cc1
2.77	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([S@@](=O)O)cc1	O=[N+]([O-])c1ccc([S@@](=O)[O-])cc1	mol9878	O=[N+]([O-])c1ccc(S(=O)O)cc1
1.86000001430511	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([S@@](=O)O)cc1	O=[N+]([O-])c1ccc([S@@](=O)[O-])cc1	mol9878	O=[N+]([O-])c1ccc(S(=O)O)cc1
0.65	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1Cl	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
5.76	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	O=P([O-])([O-])Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
5.68	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	O=P([O-])([O-])Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
5.76000022888184	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	O=P([O-])([O-])Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
0.649999976158142	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1Cl	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
0.57	AttenGpKa training set	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1Cl	O=P([O-])(O)Oc1ccc(Cl)cc1Cl	mol9879	O=P(O)(O)Oc1ccc(Cl)cc1Cl
4.5	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(OP(=O)([O-])O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])c([N+](=O)[O-])c1	mol9880	O=[N+]([O-])c1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1
4.45	IUPAC digitized pKa	-2	-3	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c([O-])c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1O,O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c(O)c1[O-],O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c(O)c1[O-]	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c([O-])c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c([O-])c1[O-]	mol9881	O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O
4.41	IUPAC digitized pKa	-2	-3	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c([O-])c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1O,O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c(O)c1[O-],O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c(O)c1[O-]	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c([O-])c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c([O-])c1[O-]	mol9881	O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O
10.6	IUPAC digitized pKa	-3	-4	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1O,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c([O-])c1[O-],O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c([O-])c1[O-]	O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1[O-]	mol9881	O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O
9.16	IUPAC digitized pKa	0	-1	Nc1ccc(O)c(Cl)c1,[NH3+]c1ccc([O-])c(Cl)c1	Nc1ccc([O-])c(Cl)c1	mol9882	Nc1ccc(O)c(Cl)c1
0.2	IUPAC digitized pKa	1	0	Cc1cc(Cl)[nH]c(=[OH+])c1	Cc1cc(Cl)[nH]c(=O)c1	mol9883	Cc1cc(Cl)[nH]c(=O)c1
8.06	IUPAC digitized pKa	0	-1	Cc1cc(Cl)[nH]c(=O)c1	Cc1cc(Cl)[n-]c(=O)c1	mol9883	Cc1cc(Cl)[nH]c(=O)c1
9.72	IUPAC digitized pKa	0	-1	O[C@H]1NC(=S)Nc2nccnc21	O[C-]1NC(=S)Nc2nccnc21,[O-][C@H]1NC(=S)Nc2nccnc21,O[C@H]1NC(=S)[N-]c2nccnc21,[O-][C-]1NC(=[SH+])Nc2nccnc21,O[C@H]1[N-]C(=S)Nc2nccnc21	mol9884	OC1NC(=S)Nc2nccnc21
6.61	IUPAC digitized pKa	0	-1	Cn1cc2[nH]c([S-])nc2[nH+]c1=O,Cn1cc2[nH]c(S)nc2nc1=O	Cn1cc2[nH]c([S-])nc2nc1=O,Cn1cc2[n-]c(S)nc2nc1=O	mol9889	Cn1cc2[nH]c(S)nc2nc1=O
7.0	IUPAC digitized pKa	0	-1	Cn1c([S-])nc2c[nH]c(=O)[nH+]c21,Cn1c(S)nc2c[nH]c(=O)nc21	Cn1c([S-])nc2c[nH]c(=O)nc21,Cn1c(S)nc2c[n-]c(=O)nc21	mol9890	Cn1c(S)nc2c[nH]c(=O)nc21
11.21	IUPAC digitized pKa	-1	-2	Cn1c([S-])nc2c[nH]c(=O)nc21,Cn1c(S)nc2c[n-]c(=O)nc21	Cn1c([S-])nc2c[n-]c(=O)nc21	mol9890	Cn1c(S)nc2c[nH]c(=O)nc21
1.35	IUPAC digitized pKa	0	-1	OP(O)c1cccc(Cl)c1	""	mol9892	OP(O)c1cccc(Cl)c1
1.57	IUPAC digitized pKa	0	-1	OP(O)c1ccc(Cl)cc1	""	mol9893	OP(O)c1ccc(Cl)cc1
1.39	IUPAC digitized pKa	0	-1	OP(O)c1cccc(Br)c1	""	mol9894	OP(O)c1cccc(Br)c1
4.15	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c(=S)[nH]c1=O	O=C([O-])Cc1c[nH]c(=S)[nH]c1=O,O=C(O)Cc1c[nH]c(=S)[n-]c1=O,O=C(O)Cc1c[n-]c(=S)[nH]c1=O	mol9895	O=C(O)Cc1c[nH]c(=S)[nH]c1=O
8.44	IUPAC digitized pKa	-1	-2	O=C([O-])Cc1c[nH]c(=S)[nH]c1=O,O=C(O)Cc1c[nH]c(=S)[n-]c1=O,O=C(O)Cc1c[n-]c(=S)[nH]c1=O	O=C([O-])Cc1c[n-]c(=S)[nH]c1=O,O=C([O-])Cc1c[nH]c(=S)[n-]c1=O,O=C(O)Cc1c[n-]c(=S)[n-]c1=O	mol9895	O=C(O)Cc1c[nH]c(=S)[nH]c1=O
13.5	IUPAC digitized pKa	-2	-3	O=C([O-])Cc1c[n-]c(=S)[nH]c1=O,O=C([O-])Cc1c[nH]c(=S)[n-]c1=O,O=C(O)Cc1c[n-]c(=S)[n-]c1=O	O=C([O-])Cc1c[n-]c(=S)[n-]c1=O	mol9895	O=C(O)Cc1c[nH]c(=S)[nH]c1=O
9.2	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.19	Datawarrior	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.1899996	OCHEM	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.1899995803833	QSARToolbox	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.3075	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol9896	NS(=O)(=O)c1cccc([N+](=O)[O-])c1
9.14	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.63	Datawarrior	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.6300001	OCHEM	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.936666667	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol9897	NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
0.7	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1	O=P([O-])(O)Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.89	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1	O=P([O-])([O-])Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.83	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1	O=P([O-])([O-])Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.8899998664856	QSARToolbox	-1	-2	O=P([O-])(O)Oc1ccc(Cl)cc1	O=P([O-])([O-])Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
0.699999988079071	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc(Cl)cc1	O=P([O-])(O)Oc1ccc(Cl)cc1	mol9898	O=P(O)(O)Oc1ccc(Cl)cc1
5.6	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccccc1OP(=O)([O-])O	O=[N+]([O-])c1ccccc1OP(=O)([O-])[O-]	mol9901	O=[N+]([O-])c1ccccc1OP(=O)(O)O
7.28	IUPAC digitized pKa	0	-1	CSc1nc2nn(C)nc2c(=O)[nH]1	CSc1nc2nn(C)nc2c(=O)[n-]1	mol9902	CSc1nc2nn(C)nc2c(=O)[nH]1
10.0	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
9.7	Datawarrior	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
9.6999998	OCHEM	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
9.40999984741211	QSARToolbox	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
9.82	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1	[NH-]S(=O)(=O)c1ccccc1	mol9903	NS(=O)(=O)c1ccccc1
2.96	IUPAC digitized pKa	0	-1	Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21	Cn1nnc2[n-]c(S(C)(=O)=O)nc(=O)c21	mol9904	Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21
3.54	IUPAC digitized pKa	0	-1	Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1	Cn1nc2nc(S(C)(=O)=O)[n-]c(=O)c2n1	mol9905	Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1
4.05	IUPAC digitized pKa	0	-1	O=S(=O)(O)[C@H](O)c1ccccn1,O=S(=O)([O-])[C@H](O)c1cccc[nH+]1	O=S(=O)([O-])[C@H](O)c1ccccn1	mol9906	O=S(=O)(O)C(O)c1ccccn1
9.7	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])[C@H](O)c1ccccn1	O=S(=O)([O-])[C-](O)c1ccccn1,O=S(=O)([O-])[C@H]([O-])c1ccccn1,O=S(=O)(O)[C-]([O-])c1ccccn1	mol9906	O=S(=O)(O)C(O)c1ccccn1
4.6	IUPAC digitized pKa	0	-1	O=S(=O)(O)[C@@H](O)c1cccnc1,O=S(=O)([O-])[C@@H](O)c1ccc[nH+]c1	O=S(=O)([O-])[C@@H](O)c1cccnc1	mol9907	O=S(=O)(O)C(O)c1cccnc1
9.53	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])[C@@H](O)c1cccnc1	O=S(=O)(O)[C-]([O-])c1cccnc1,O=S(=O)([O-])[C-](O)c1cccnc1,O=S(=O)([O-])[C@@H]([O-])c1cccnc1	mol9907	O=S(=O)(O)C(O)c1cccnc1
4.95	IUPAC digitized pKa	0	-1	O=S(=O)([O-])[C@@H](O)c1cc[nH+]cc1,O=S(=O)(O)[C@@H](O)c1ccncc1	O=S(=O)([O-])[C@@H](O)c1ccncc1	mol9908	O=S(=O)(O)C(O)c1ccncc1
10.05	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])[C@@H](O)c1ccncc1	O=S(=O)(O)[C-]([O-])c1ccncc1,O=S(=O)([O-])[C-](O)c1ccncc1,O=S(=O)([O-])[C@@H]([O-])c1ccncc1	mol9908	O=S(=O)(O)C(O)c1ccncc1
8.08	IUPAC digitized pKa	0	-1	Cc1[nH]c(=S)[nH]c(=O)c1C	Cc1[nH]c(=S)[n-]c(=O)c1C,Cc1[n-]c(=S)[nH]c(=O)c1C	mol9909	Cc1[nH]c(=S)[nH]c(=O)c1C
8.06	IUPAC digitized pKa	0	-1	Cc1[nH]c(=S)[nH]c(=O)c1C	Cc1[nH]c(=S)[n-]c(=O)c1C,Cc1[n-]c(=S)[nH]c(=O)c1C	mol9909	Cc1[nH]c(=S)[nH]c(=O)c1C
7.76	IUPAC digitized pKa	0	-1	Cc1[nH]c(=S)[nH]c(=O)c1C	Cc1[nH]c(=S)[n-]c(=O)c1C,Cc1[n-]c(=S)[nH]c(=O)c1C	mol9909	Cc1[nH]c(=S)[nH]c(=O)c1C
7.01	IUPAC digitized pKa	0	-1	CCSc1nc(=O)cc[nH]1	CCSc1nc(=O)cc[n-]1	mol9910	CCSc1nc(=O)cc[nH]1
4.42	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCc1cccc[nH+]1,O=P(O)(O)OCc1ccccn1	O=P([O-])([O-])OCc1cccc[nH+]1,O=P([O-])(O)OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
6.29	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])OCc1cccc[nH+]1,O=P([O-])(O)OCc1ccccn1	O=P([O-])([O-])OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
4.15	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCc1cccc[nH+]1,O=P(O)(O)OCc1ccccn1	O=P([O-])([O-])OCc1cccc[nH+]1,O=P([O-])(O)OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
6.54	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])OCc1cccc[nH+]1,O=P([O-])(O)OCc1ccccn1	O=P([O-])([O-])OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
1.8	IUPAC digitized pKa	1	0	O=P(O)(O)OCc1cccc[nH+]1	O=P([O-])(O)OCc1cccc[nH+]1,O=P(O)(O)OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
6.3	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])OCc1cccc[nH+]1,O=P([O-])(O)OCc1ccccn1	O=P([O-])([O-])OCc1ccccn1	mol9911	O=P(O)(O)OCc1ccccn1
5.14	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCc1cc[nH+]cc1,O=P(O)(O)OCc1ccncc1	O=P([O-])(O)OCc1ccncc1,O=P([O-])([O-])OCc1cc[nH+]cc1	mol9912	O=P(O)(O)OCc1ccncc1
6.25	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCc1ccncc1,O=P([O-])([O-])OCc1cc[nH+]cc1	O=P([O-])([O-])OCc1ccncc1	mol9912	O=P(O)(O)OCc1ccncc1
4.73	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCc1cc[nH+]cc1,O=P(O)(O)OCc1ccncc1	O=P([O-])(O)OCc1ccncc1,O=P([O-])([O-])OCc1cc[nH+]cc1	mol9912	O=P(O)(O)OCc1ccncc1
6.42	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCc1ccncc1,O=P([O-])([O-])OCc1cc[nH+]cc1	O=P([O-])([O-])OCc1ccncc1	mol9912	O=P(O)(O)OCc1ccncc1
8.7	IUPAC digitized pKa	0	-1	CC(C)[C@H]1NC(=S)NC1=O	CC(C)[C@H]1[N-]C(=S)NC1=O,CC(C)[C@H]1NC(=S)[N-]C1=O	mol9913	CC(C)C1NC(=S)NC1=O
8.6999998	OCHEM	0	-1	CC(C)[C@H]1NC(=S)NC1=O	CC(C)[C@H]1[N-]C(=S)NC1=O,CC(C)[C@H]1NC(=S)[N-]C1=O	mol9913	CC(C)C1NC(=S)NC1=O
8.69999980926514	QSARToolbox	0	-1	CC(C)[C@H]1NC(=S)NC1=O	CC(C)[C@H]1[N-]C(=S)NC1=O,CC(C)[C@H]1NC(=S)[N-]C1=O	mol9913	CC(C)C1NC(=S)NC1=O
10.8	IUPAC digitized pKa	0	-1	CN1C(=O)C(C)(C)NC1=S	CN1C(=O)C(C)(C)[N-]C1=S	mol9914	CN1C(=O)C(C)(C)NC1=S
10.8000001907349	QSARToolbox	0	-1	CN1C(=O)C(C)(C)NC1=S	CN1C(=O)C(C)(C)[N-]C1=S	mol9914	CN1C(=O)C(C)(C)NC1=S
4.62	IUPAC digitized pKa	0	-1	CC(CCCC(=O)O)(N(F)F)N(F)F	CC(CCCC(=O)[O-])(N(F)F)N(F)F	mol9915	CC(CCCC(=O)O)(N(F)F)N(F)F
4.35	IUPAC digitized pKa	0	-1	CC(C)(CCC(=O)O)N(F)F	CC(C)(CCC(=O)[O-])N(F)F	mol9916	CC(C)(CCC(=O)O)N(F)F
1.6	IUPAC digitized pKa	1	0	CC1(C)SC[NH2+][C@@H]1C(=O)O	CC1(C)SCN[C@@H]1C(=O)O,CC1(C)SC[NH2+][C@@H]1C(=O)[O-]	mol7578	CC1(C)SCNC1C(=O)O
6.34	Datawarrior	0	-1	CC1(C)SCN[C@@H]1C(=O)O,CC1(C)SC[NH2+][C@@H]1C(=O)[O-]	CC1(C)SCN[C@@H]1C(=O)[O-]	mol7578	CC1(C)SCNC1C(=O)O
6.3400002	OCHEM	0	-1	CC1(C)SCN[C@@H]1C(=O)O,CC1(C)SC[NH2+][C@@H]1C(=O)[O-]	CC1(C)SCN[C@@H]1C(=O)[O-]	mol7578	CC1(C)SCNC1C(=O)O
6.34000015258789	QSARToolbox	0	-1	CC1(C)SCN[C@@H]1C(=O)O,CC1(C)SC[NH2+][C@@H]1C(=O)[O-]	CC1(C)SCN[C@@H]1C(=O)[O-]	mol7578	CC1(C)SCNC1C(=O)O
2.14	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCS)CC(=O)O,O=C(O)C[NH+](CC[S-])CC(=O)O,O=C(O)CN(CCS)CC(=O)O	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	mol9917	O=C(O)CN(CCS)CC(=O)O
8.17	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])CN(CC[S-])CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
10.79	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])CN(CC[S-])CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	O=C([O-])CN(CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	O=C([O-])CN(CCS)CC(=O)[O-],O=C([O-])CN(CC[S-])CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)[O-]	mol9917	O=C(O)CN(CCS)CC(=O)O
2.14000010490417	QSARToolbox	0	-1	O=C([O-])C[NH+](CCS)CC(=O)O,O=C(O)C[NH+](CC[S-])CC(=O)O,O=C(O)CN(CCS)CC(=O)O	O=C([O-])CN(CCS)CC(=O)O,O=C([O-])C[NH+](CC[S-])CC(=O)O,O=C([O-])C[NH+](CCS)CC(=O)[O-],O=C(O)CN(CC[S-])CC(=O)O	mol9917	O=C(O)CN(CCS)CC(=O)O
10.71	IUPAC digitized pKa	0	-1	OCCNC(=S)C(=S)NCCO	[O-]CCNC(=S)C(=[SH+])NCC[O-],[O-]CC[N-]C(=S)C(=[SH+])NCCO,[O-]CCNC(=[SH+])C(=S)[N-]CCO,[O-]CCNC(=S)C(=S)NCCO,OCC[N-]C(=S)C(=S)NCCO	mol9918	OCCNC(=S)C(=S)NCCO
11.04	IUPAC digitized pKa	0	-1	OCCNC(=S)C(=S)NCCO	[O-]CCNC(=S)C(=[SH+])NCC[O-],[O-]CC[N-]C(=S)C(=[SH+])NCCO,[O-]CCNC(=[SH+])C(=S)[N-]CCO,[O-]CCNC(=S)C(=S)NCCO,OCC[N-]C(=S)C(=S)NCCO	mol9918	OCCNC(=S)C(=S)NCCO
13.92	IUPAC digitized pKa	-3	-4	[O-]CC[N-]C(=S)C(=S)[N-]CCO,[O-]CC[N-]C(=S)C(=S)NCC[O-]	[O-]CC[N-]C(=S)C(=S)[N-]CC[O-]	mol9918	OCCNC(=S)C(=S)NCCO
2.72	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)O)CP(=O)([O-])O,O=C(O)CC[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CCN(CC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)(O)O,O=C([O-])CN(CCC(=O)O)CP(=O)(O)O,O=C([O-])CCN(CC(=O)O)CP(=O)(O)O	O=C([O-])CN(CCC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CCC(=O)O)CP(=O)([O-])[O-],O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CCN(CC(=O)[O-])CP(=O)(O)O,O=C(O)CCN(CC(=O)O)CP(=O)([O-])[O-]	mol9919	O=C(O)CCN(CC(=O)O)CP(=O)(O)O
3.48	IUPAC digitized pKa	0	-1	O=C(O)CCN(CC(=O)O)CP(=O)(O)O,O=C([O-])CC[NH+](CC(=O)O)CP(=O)(O)O,O=C(O)CC[NH+](CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CCC(=O)O)CP(=O)(O)O	O=C([O-])C[NH+](CCC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)O)CP(=O)([O-])O,O=C(O)CC[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C(O)CCN(CC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)(O)O,O=C([O-])CN(CCC(=O)O)CP(=O)(O)O,O=C([O-])CCN(CC(=O)O)CP(=O)(O)O	mol9919	O=C(O)CCN(CC(=O)O)CP(=O)(O)O
5.59	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCC(=O)O)CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)O)CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)O)CP(=O)([O-])O,O=C([O-])C[NH+](CCC(=O)O)CP(=O)([O-])[O-],O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CCN(CC(=O)[O-])CP(=O)(O)O,O=C(O)CCN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CN(CCC(=O)O)CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)O)CP(=O)([O-])[O-]	mol9919	O=C(O)CCN(CC(=O)O)CP(=O)(O)O
10.41	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCC(=O)O)CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)[O-])CP(=O)([O-])O,O=C([O-])CC[NH+](CC(=O)[O-])CP(=O)([O-])[O-],O=C([O-])CCN(CC(=O)O)CP(=O)([O-])[O-]	O=C([O-])CCN(CC(=O)[O-])CP(=O)([O-])[O-]	mol9919	O=C(O)CCN(CC(=O)O)CP(=O)(O)O
11.97	IUPAC digitized pKa	-2	-3	O=C(NCCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	O=C([N-]CCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)O,O=C([N-]CCS(=O)(=O)O)C(=S)[N-]CCS(=O)(=O)[O-],O=C(NCCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)[O-],O=C([N-]CCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	mol9920	O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O
11.9700002670288	QSARToolbox	-2	-3	O=C(NCCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	O=C([N-]CCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)O,O=C([N-]CCS(=O)(=O)O)C(=S)[N-]CCS(=O)(=O)[O-],O=C(NCCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)[O-],O=C([N-]CCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]	mol9920	O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O
1.9	IUPAC digitized pKa	2	1	C[S+](C)CC[C@H]([NH3+])C(=O)O	C[S+](C)CC[C@H](N)C(=O)O,C[S+](C)CC[C@H]([NH3+])C(=O)[O-]	mol9922	C[S+](C)CCC(N)C(=O)O
7.9	IUPAC digitized pKa	1	0	C[S+](C)CC[C@H](N)C(=O)O,C[S+](C)CC[C@H]([NH3+])C(=O)[O-]	C[S+](C)CC[C@H](N)C(=O)[O-]	mol9922	C[S+](C)CCC(N)C(=O)O
2.58	IUPAC digitized pKa	0	-1	CCCP(O)(=S)CCC	""	mol9925	CCCP(O)(=S)CCC
2.83	OCHEM	0	-1	CCCP(O)(=S)CCC	""	mol9925	CCCP(O)(=S)CCC
6.65	IUPAC digitized pKa	1	0	C[C@@H](C(=O)NO)[N+](C)(C)C	C[C@@H](C(=O)N[O-])[N+](C)(C)C	mol9926	CC(C(=O)NO)[N+](C)(C)C
6.65000009536743	QSARToolbox	1	0	C[C@@H](C(=O)NO)[N+](C)(C)C	C[C@@H](C(=O)N[O-])[N+](C)(C)C	mol9926	CC(C(=O)NO)[N+](C)(C)C
3.47	IUPAC digitized pKa	2	1	""	N#[N+]c1ccc(O)cc1	mol9933	N#[N+]c1ccc(O)cc1
3.4	IUPAC digitized pKa	2	1	""	N#[N+]c1ccc(O)cc1	mol9933	N#[N+]c1ccc(O)cc1
9.77	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
9.5	Datawarrior	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
9.95	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
9.77000045776367	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
9.626666667	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)cc1	[NH-]S(=O)(=O)c1ccc(Cl)cc1	mol9934	NS(=O)(=O)c1ccc(Cl)cc1
4.95	IUPAC digitized pKa	0	-1	O=S(=O)(NBr)c1ccccc1	O=S(=O)([N-]Br)c1ccccc1	mol9935	O=S(=O)(NBr)c1ccccc1
4.9499998	OCHEM	0	-1	O=S(=O)(NBr)c1ccccc1	O=S(=O)([N-]Br)c1ccccc1	mol9935	O=S(=O)(NBr)c1ccccc1
4.94999980926514	QSARToolbox	0	-1	O=S(=O)(NBr)c1ccccc1	O=S(=O)([N-]Br)c1ccccc1	mol9935	O=S(=O)(NBr)c1ccccc1
1.67	IUPAC digitized pKa	0	-1	C#CC#CC#CC(=O)O	C#CC#CC#CC(=O)[O-]	mol9941	C#CC#CC#CC(=O)O
2.36	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(=O)cc(C(=O)O)o1	O=C([O-])c1cc(=O)cc(C(=O)[O-])o1	mol9942	O=C(O)c1cc(=O)cc(C(=O)O)o1
1.88	AttenGpKa training set	-1	-2	O=C([O-])c1cc(=O)cc(C(=O)O)o1	O=C([O-])c1cc(=O)cc(C(=O)[O-])o1	mol9942	O=C(O)c1cc(=O)cc(C(=O)O)o1
2.32	AttenGpKa training set	-1	-2	O=C([O-])c1cc(=O)cc(C(=O)O)o1	O=C([O-])c1cc(=O)cc(C(=O)[O-])o1	mol9942	O=C(O)c1cc(=O)cc(C(=O)O)o1
8.374	IUPAC digitized pKa	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.37	IUPAC digitized pKa	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.34	IUPAC digitized pKa	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.22	IUPAC digitized pKa	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.36	Datawarrior	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.27	OCHEM	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.3	OCHEM	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.3599997	OCHEM	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.10000038146973	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
7.94999980926514	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.36999988555908	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
6.78999996185303	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.25	QSARToolbox	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
8.233333333	AttenGpKa training set	0	-1	O=Cc1ccccc1O	O=Cc1ccccc1[O-]	mol1781	O=Cc1ccccc1O
7.76	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.61	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.47	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.35	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.615	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.6	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.62	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.45	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.38	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.53	Datawarrior	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.5300002	OCHEM	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.6100001335144	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.65999984741211	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
8.28999996185303	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.59999990463257	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.61999988555908	QSARToolbox	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
7.623333333	AttenGpKa training set	0	-1	O=Cc1ccc(O)cc1	O=Cc1ccc([O-])cc1	mol2551	O=Cc1ccc(O)cc1
4.205	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.204	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.21	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.202	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.01	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.99	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.16	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.65	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.24	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.35	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.55	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.85	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
5.05	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.218	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.208	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.219	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.18	Datawarrior	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.2	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.207	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
2.6	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.16	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.96	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.98	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.1799998	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.0	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.2015	AttenGpKa training set	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
1.9	IUPAC digitized pKa	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
1.91	Datawarrior	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
1.9099999666214	QSARToolbox	0	-1	CCC#CC#CC(=O)O	CCC#CC#CC(=O)[O-]	mol9946	CCC#CC#CC(=O)O
3.23	IUPAC digitized pKa	0	-1	CC#CC#CCC(=O)O	CC#CC#CCC(=O)[O-]	mol9947	CC#CC#CCC(=O)O
3.23000001907349	QSARToolbox	0	-1	CC#CC#CCC(=O)O	CC#CC#CCC(=O)[O-]	mol9947	CC#CC#CCC(=O)O
7.19	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.27	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
11.4	IUPAC digitized pKa	-1	-2	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	O=Cc1ccc([O-])c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.45	Datawarrior	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.4499998	OCHEM	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.55000019073486	QSARToolbox	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.3600001335144	QSARToolbox	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
7.21	AttenGpKa training set	0	-1	O=Cc1ccc(O)c(O)c1	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
11.8	AttenGpKa training set	-1	-2	O=Cc1ccc([O-])c(O)c1,O=Cc1ccc(O)c([O-])c1	O=Cc1ccc([O-])c([O-])c1	mol9952	O=Cc1ccc(O)c(O)c1
3.08	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.55	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.99	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
12.95	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.91	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
12.48	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.015	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.991	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.978	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.975	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.93	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.65	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.093	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.959	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.047	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.0	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.9	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.45	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.97	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.61	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.15	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.81	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.82	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.01	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.57	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.42	Datawarrior	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.78	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
4.83	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.8	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
4.3	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.88	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.02	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.0075	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.5	OCHEM	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
4.32	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
4.14	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.96	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.0699999332428	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.3999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.0100002288818	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.07999992370605	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.1199998855591	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.4399995803833	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6499996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O,O=C(O)c1ccccc1[O-]	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
3.96	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.61	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.3	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
10.25	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.08	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.98	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.73	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.02	OCHEM	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.9	OCHEM	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.74	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.06	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.07999992370606	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.92000007629395	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.9399995803833	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.93000030517578	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.60999965667725	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.05999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.89999961853027	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.19000005722046	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.77999973297119	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.09000015258789	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
9.73999977111816	QSARToolbox	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
1.0	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.15000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
10.0075	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	O=C([O-])c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.19	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1	O=C([O-])c1cccc(O)c1,O=C(O)c1cccc([O-])c1	mol5614	O=C(O)c1cccc(O)c1
4.67	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.37	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.39	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.5	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.11	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.42	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.02	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.36	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
8.99	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.53	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.32	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.57	Datawarrior	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.35	Datawarrior	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.54	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.58	OCHEM	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.5700002	OCHEM	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
8.94	OCHEM	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.32	OCHEM	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.4	OCHEM	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.39000034332275	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.57999992370606	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.59000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.3600001335144	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.61999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.31999969482422	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.53000020980835	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.39999961853027	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.36999988555908	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.10999965667725	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
8.98999977111816	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.14000034332275	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
9.3775	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	O=C([O-])c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.666666667	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)cc1	O=C([O-])c1ccc(O)cc1,O=C(O)c1ccc([O-])cc1	mol2246	O=C(O)c1ccc(O)cc1
4.04	IUPAC digitized pKa	0	-1	CC1=CC(=O)C=C(O)C1=O	CC1=CC(=O)C=C([O-])C1=O	mol9953	CC1=CC(=O)C=C(O)C1=O
4.86	AttenGpKa training set	0	-1	CC1=CC(=O)C=C(O)C1=O	CC1=CC(=O)C=C([O-])C1=O	mol9953	CC1=CC(=O)C=C(O)C1=O
6.72	IUPAC digitized pKa	0	-1	O=c1ccccc(O)c1O	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	mol9954	O=c1ccccc(O)c1O
11.52	IUPAC digitized pKa	-1	-2	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	O=c1ccccc([O-])c1[O-]	mol9954	O=c1ccccc(O)c1O
6.7199998	OCHEM	0	-1	O=c1ccccc(O)c1O	O=c1ccccc([O-])c1O,O=c1ccccc(O)c1[O-]	mol9954	O=c1ccccc(O)c1O
5.76	IUPAC digitized pKa	0	-1	O=c1cccc(O)cc1O	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	mol9955	O=c1cccc(O)cc1O
9.52	IUPAC digitized pKa	-1	-2	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	O=c1cccc([O-])cc1[O-]	mol9955	O=c1cccc(O)cc1O
5.7600002	OCHEM	0	-1	O=c1cccc(O)cc1O	O=c1cccc([O-])cc1O,O=c1cccc(O)cc1[O-]	mol9955	O=c1cccc(O)cc1O
6.47	IUPAC digitized pKa	0	-1	O=c1ccc(O)ccc1O	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	mol9956	O=c1ccc(O)ccc1O
10.1	IUPAC digitized pKa	-1	-2	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	O=c1ccc([O-])ccc1[O-]	mol9956	O=c1ccc(O)ccc1O
6.4699998	OCHEM	0	-1	O=c1ccc(O)ccc1O	O=c1ccc(O)ccc1[O-],O=c1ccc([O-])ccc1O	mol9956	O=c1ccc(O)ccc1O
2.914	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
2.91	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
2.91000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
9.78999996185303	QSARToolbox	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
13.0	QSARToolbox	-2	-3	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	O=C([O-])c1cccc([O-])c1[O-]	mol9957	O=C(O)c1cccc(O)c1O
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
10.1000003814697	QSARToolbox	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
2.91400003433228	QSARToolbox	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
10.07	AttenGpKa training set	-1	-2	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	mol9957	O=C(O)c1cccc(O)c1O
12.58	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(O)c1[O-],O=C(O)c1cccc([O-])c1[O-],O=C([O-])c1cccc([O-])c1O	O=C([O-])c1cccc([O-])c1[O-]	mol9957	O=C(O)c1cccc(O)c1O
2.82	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1O	O=C(O)c1cccc([O-])c1O,O=C(O)c1cccc(O)c1[O-],O=C([O-])c1cccc(O)c1O	mol9957	O=C(O)c1cccc(O)c1O
3.11	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
8.55	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
14.0	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
3.3	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
9.12	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
15.6	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
3.33	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
8.91	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.325	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.1	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.29	OCHEM	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
4.7	OCHEM	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.22	OCHEM	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.3125	OCHEM	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
8.55000019073486	QSARToolbox	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
15.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
3.22000002861023	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
9.11999988555908	QSARToolbox	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.32999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.08999991416931	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.32500004768372	QSARToolbox	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
8.84	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	mol1906	O=C(O)c1ccc(O)cc1O
3.265	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)cc1O	O=C(O)c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1O,O=C([O-])c1ccc(O)cc1O	mol1906	O=C(O)c1ccc(O)cc1O
14.04	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(O)cc1[O-],O=C(O)c1ccc([O-])cc1[O-],O=C([O-])c1ccc([O-])cc1O	O=C([O-])c1ccc([O-])cc1[O-]	mol1906	O=C(O)c1ccc(O)cc1O
2.951	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.97	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
4.83	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.9655	OCHEM	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.96000003814697	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.95099997520447	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
10.01	AttenGpKa training set	-1	-2	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	O=C([O-])c1cc([O-])ccc1O,O=C(O)c1cc([O-])ccc1[O-],O=C([O-])c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
13.9	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])ccc1O,O=C(O)c1cc([O-])ccc1[O-],O=C([O-])c1cc(O)ccc1[O-]	O=C([O-])c1cc([O-])ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
2.975	AttenGpKa training set	0	-1	O=C(O)c1cc(O)ccc1O	O=C(O)c1cc([O-])ccc1O,O=C([O-])c1cc(O)ccc1O,O=C(O)c1cc(O)ccc1[O-]	mol9958	O=C(O)c1cc(O)ccc1O
1.051	IUPAC digitized pKa	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.07	IUPAC digitized pKa	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.05	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.3	OCHEM	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
2.7	OCHEM	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
5.1	OCHEM	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.1	OCHEM	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.0605	OCHEM	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.04999995231628	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.22000002861023	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.28999996185303	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.50999999046326	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
1.70000004768372	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
13.03	AttenGpKa training set	-2	-3	O=C(O)c1c([O-])cccc1[O-],O=C([O-])c1c([O-])cccc1O	O=C([O-])c1c([O-])cccc1[O-]	mol2242	O=C(O)c1c(O)cccc1O
13.95	AttenGpKa training set	-2	-3	O=C(O)c1c([O-])cccc1[O-],O=C([O-])c1c([O-])cccc1O	O=C([O-])c1c([O-])cccc1[O-]	mol2242	O=C(O)c1c(O)cccc1O
1.726	AttenGpKa training set	0	-1	O=C(O)c1c(O)cccc1O	O=C(O)c1c([O-])cccc1O,O=C([O-])c1c(O)cccc1O	mol2242	O=C(O)c1c(O)cccc1O
4.26	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.64	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
13.1	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.38	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.67	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
11.94	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.4	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.83	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.6	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.491	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
9.15	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.48	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.375	OCHEM	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
9.0	OCHEM	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.82999992370606	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.26000022888184	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.48999977111816	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.8100004196167	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.5	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
13.0200004577637	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.63000011444092	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.64000034332275	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
9.14999961853027	QSARToolbox	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
13.1000003814697	QSARToolbox	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
8.933333333	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.44	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(O)c1	O=C(O)c1ccc(O)c([O-])c1,O=C([O-])c1ccc(O)c(O)c1,O=C(O)c1ccc([O-])c(O)c1	mol2227	O=C(O)c1ccc(O)c(O)c1
12.63333333	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(O)c([O-])c1,O=C([O-])c1ccc([O-])c(O)c1,O=C(O)c1ccc([O-])c([O-])c1	O=C([O-])c1ccc([O-])c([O-])c1	mol2227	O=C(O)c1ccc(O)c(O)c1
4.039	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
4.04	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
4.03999996185303	QSARToolbox	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
4.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
4.01	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(O)c1	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	mol9959	O=C(O)c1cc(O)cc(O)c1
9.03	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)cc(O)c1,O=C(O)c1cc([O-])cc(O)c1	O=C([O-])c1cc([O-])cc(O)c1,O=C(O)c1cc([O-])cc([O-])c1	mol9959	O=C(O)c1cc(O)cc(O)c1
10.3	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])cc(O)c1,O=C(O)c1cc([O-])cc([O-])c1	O=C([O-])c1cc([O-])cc([O-])c1	mol9959	O=C(O)c1cc(O)cc(O)c1
3.13	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.84	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.4	IUPAC digitized pKa	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.27	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.68	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.46	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.78	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.49	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.53	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.56	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.64	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.77	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.21	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.19	OCHEM	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.7	OCHEM	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.85000038146973	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
11.3999996185303	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.55000019073486	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.8000001907349	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.84000015258789	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.68000030517578	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.77999973297119	QSARToolbox	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
12.3999996185303	QSARToolbox	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
13.1	AttenGpKa training set	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
4.32	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c(O)c(O)c1	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
8.495	AttenGpKa training set	-1	-2	O=C(O)c1cc(O)c([O-])c(O)c1,O=C([O-])c1cc(O)c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c(O)c1	O=C(O)c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c(O)c1,O=C(O)c1cc([O-])c(O)c([O-])c1,O=C([O-])c1cc(O)c([O-])c(O)c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
11.18333333	AttenGpKa training set	-3	-4	O=C(O)c1cc([O-])c([O-])c([O-])c1,O=C([O-])c1cc([O-])c([O-])c(O)c1,O=C([O-])c1cc([O-])c(O)c([O-])c1	O=C([O-])c1cc([O-])c([O-])c([O-])c1	mol888	O=C(O)c1cc(O)c(O)c(O)c1
3.75	IUPAC digitized pKa	0	-1	COC(=O)c1cocc1C(=O)O	COC(=O)c1cocc1C(=O)[O-]	mol9961	COC(=O)c1cocc1C(=O)O
1.53	IUPAC digitized pKa	0	-1	COc1coc(C(=O)O)cc1=O	COc1coc(C(=O)[O-])cc1=O	mol9962	COc1coc(C(=O)O)cc1=O
15.4	IUPAC digitized pKa	0	-1	OCc1ccccc1	[O-]Cc1ccccc1	mol476	OCc1ccccc1
15.44	OCHEM	0	-1	OCc1ccccc1	[O-]Cc1ccccc1	mol476	OCc1ccccc1
15.3999996185303	QSARToolbox	0	-1	OCc1ccccc1	[O-]Cc1ccccc1	mol476	OCc1ccccc1
10.333	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.32	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.29	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.1	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.655	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.566	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.488	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.409	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.268	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.169	IUPAC digitized pKa	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.22	Datawarrior	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.33	OCHEM	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.3	OCHEM	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.325	OCHEM	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.1999998092651	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.2799997329712	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.3000001907349	QSARToolbox	0	-1	Cc1ccccc1O	Cc1ccccc1[O-]	mol1360	Cc1ccccc1O
10.098	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.09	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
9.82	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.406	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.34	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.24	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.165	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.032	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
9.936	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.01	Datawarrior	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.1	OCHEM	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.094	OCHEM	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.1000003814697	QSARToolbox	0	-1	Cc1cccc(O)c1	Cc1cccc([O-])c1	mol1361	Cc1cccc(O)c1
10.276	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.26	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.27	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.1	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.02	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.3	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.597	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.501	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.423	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.349	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.214	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.118	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.22	Datawarrior	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.28	OCHEM	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.14	OCHEM	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.268	OCHEM	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
10.3000001907349	QSARToolbox	0	-1	Cc1ccc(O)cc1	Cc1ccc([O-])cc1	mol1363	Cc1ccc(O)cc1
9.51	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
10.9	IUPAC digitized pKa	-1	-2	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	Cc1cccc([O-])c1[O-]	mol9963	Cc1cccc(O)c1O
9.28	Datawarrior	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
9.2799997	OCHEM	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
9.27999973297119	QSARToolbox	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
9.35	AttenGpKa training set	0	-1	Cc1cccc(O)c1O	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	mol9963	Cc1cccc(O)c1O
12.9	AttenGpKa training set	-1	-2	Cc1cccc([O-])c1O,Cc1cccc(O)c1[O-]	Cc1cccc([O-])c1[O-]	mol9963	Cc1cccc(O)c1O
9.67	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
12.77	IUPAC digitized pKa	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
9.7	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
12.95	IUPAC digitized pKa	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
9.44	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
11.9	IUPAC digitized pKa	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
9.62	Datawarrior	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
13.27	Datawarrior	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
9.6199999	OCHEM	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
9.42000007629395	QSARToolbox	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
9.43000030517578	QSARToolbox	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
9.552	AttenGpKa training set	0	-1	Cc1ccc(O)c(O)c1	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	mol9964	Cc1ccc(O)c(O)c1
12.91	AttenGpKa training set	-1	-2	Cc1ccc(O)c([O-])c1,Cc1ccc([O-])c(O)c1	Cc1ccc([O-])c([O-])c1	mol9964	Cc1ccc(O)c(O)c1
9.61	IUPAC digitized pKa	0	-1	Cc1c(O)cccc1O	Cc1c([O-])cccc1O	mol1768	Cc1c(O)cccc1O
11.98	IUPAC digitized pKa	-1	-2	Cc1c([O-])cccc1O	Cc1c([O-])cccc1[O-]	mol1768	Cc1c(O)cccc1O
10.05	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1c(O)cccc1O	Cc1c([O-])cccc1O	mol1768	Cc1c(O)cccc1O
9.46	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1O	Cc1ccc(O)cc1[O-],Cc1ccc([O-])cc1O	mol9965	Cc1ccc(O)cc1O
11.42	IUPAC digitized pKa	-1	-2	Cc1ccc(O)cc1[O-],Cc1ccc([O-])cc1O	Cc1ccc([O-])cc1[O-]	mol9965	Cc1ccc(O)cc1O
9.36	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(O)c1	Cc1cc([O-])cc(O)c1	mol9966	Cc1cc(O)cc(O)c1
11.66	IUPAC digitized pKa	-1	-2	Cc1cc([O-])cc(O)c1	Cc1cc([O-])cc([O-])c1	mol9966	Cc1cc(O)cc(O)c1
9.48	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(O)c1	Cc1cc([O-])cc(O)c1	mol9966	Cc1cc(O)cc(O)c1
11.2	IUPAC digitized pKa	-1	-2	Cc1cc([O-])cc(O)c1	Cc1cc([O-])cc([O-])c1	mol9966	Cc1cc(O)cc(O)c1
9.3	OCHEM	0	-1	Cc1cc(O)cc(O)c1	Cc1cc([O-])cc(O)c1	mol9966	Cc1cc(O)cc(O)c1
10.2	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.05	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.72	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.67	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.62	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
10.25	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.85	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
10.15	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.75	IUPAC digitized pKa	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
10.11	Datawarrior	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.78	Datawarrior	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
11.6	OCHEM	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
10.1000003814697	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.0500001907349	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
10.1499996185303	QSARToolbox	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
11.7399997711182	QSARToolbox	-1	-2	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	Cc1cc([O-])ccc1[O-]	mol9967	Cc1cc(O)ccc1O
10.425	AttenGpKa training set	0	-1	Cc1cc(O)ccc1O	Cc1cc(O)ccc1[O-],Cc1cc([O-])ccc1O	mol9967	Cc1cc(O)ccc1O
9.84	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.91	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.77	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.71	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.65	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.59	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.53	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.48	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.42	IUPAC digitized pKa	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.92	Datawarrior	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.95	OCHEM	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.9200001	OCHEM	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.84000015258789	QSARToolbox	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.92000007629395	QSARToolbox	0	-1	OCc1ccccc1O	[O-]c1ccccc1CO	mol9968	OCc1ccccc1O
9.73	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.79	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.68	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.63	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.58	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.53	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.48	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.43	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.39	IUPAC digitized pKa	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.82	Datawarrior	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.84	OCHEM	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.8199997	OCHEM	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.81999969482422	QSARToolbox	0	-1	OCc1ccc(O)cc1	[O-]c1ccc(CO)cc1	mol9970	OCc1ccc(O)cc1
9.9	IUPAC digitized pKa	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.85	IUPAC digitized pKa	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.7	Datawarrior	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.98	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.99	OCHEM	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.6999998	OCHEM	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.875	OCHEM	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.97999954223633	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.93000030517578	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
10.7200002670288	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.19999980926514	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
10.3299999237061	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.89999961853027	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.85000038146973	QSARToolbox	0	-1	COc1ccccc1O	COc1ccccc1[O-]	mol9971	COc1ccccc1O
9.652	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.65	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.5	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.62	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
10.2	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.936	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.858	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.784	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.716	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.593	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.537	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.486	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.438	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.393	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.352	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.313	IUPAC digitized pKa	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.51	Datawarrior	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.5100002	OCHEM	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.651	OCHEM	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.64999961853027	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.19999980926514	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
10.3500003814697	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.25	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
9.65200042724609	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
12.2399997711182	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
11.0500001907349	QSARToolbox	0	-1	COc1cccc(O)c1	COc1cccc([O-])c1	mol9972	COc1cccc(O)c1
10.13	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.0	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
9.89	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.12	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.05	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.24	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.85	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.2	OCHEM	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.1000003814697	QSARToolbox	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
10.1999998092651	QSARToolbox	0	-1	COc1ccc(O)cc1	COc1ccc([O-])cc1	mol9973	COc1ccc(O)cc1
3.19	IUPAC digitized pKa	0	-1	COC(=O)C1=C(C(=O)O)CC1	COC(=O)C1=C(C(=O)[O-])CC1	mol9974	COC(=O)C1=C(C(=O)O)CC1
4.27	IUPAC digitized pKa	0	-1	O=C(O)C1=CC[C@@H](C(=O)O)C1	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
5.1	IUPAC digitized pKa	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
4.27	AttenGpKa training set	-1	-2	O=C([O-])C1=CC[C@@H](C(=O)O)C1,O=C(O)C1=CC[C@@H](C(=O)[O-])C1	O=C([O-])C1=CC[C@@H](C(=O)[O-])C1	mol9976	O=C(O)C1=CCC(C(=O)O)C1
4.03	IUPAC digitized pKa	0	-1	O=C(O)C1=CCC[C@@H]1C(=O)O	O=C(O)C1=CCC[C@@H]1C(=O)[O-],O=C([O-])C1=CCC[C@@H]1C(=O)O	mol9977	O=C(O)C1=CCCC1C(=O)O
5.92	IUPAC digitized pKa	-1	-2	O=C(O)C1=CCC[C@@H]1C(=O)[O-],O=C([O-])C1=CCC[C@@H]1C(=O)O	O=C([O-])C1=CCC[C@@H]1C(=O)[O-]	mol9977	O=C(O)C1=CCCC1C(=O)O
4.03	AttenGpKa training set	-1	-2	O=C(O)C1=CCC[C@@H]1C(=O)[O-],O=C([O-])C1=CCC[C@@H]1C(=O)O	O=C([O-])C1=CCC[C@@H]1C(=O)[O-]	mol9977	O=C(O)C1=CCCC1C(=O)O
3.9	IUPAC digitized pKa	0	-1	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)C1	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)C1	mol9978	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)C1
5.6	IUPAC digitized pKa	-1	-2	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)O)C1	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	mol9978	O=C1C[C@H](C(=O)O)[C@H](C(=O)O)C1
3.59	IUPAC digitized pKa	0	-1	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)C1	mol9979	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1
5.34	IUPAC digitized pKa	-1	-2	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)O)C1	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	mol9979	O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1
6.64	IUPAC digitized pKa	0	-1	Cc1ccccc1S	Cc1ccccc1[S-]	mol702	Cc1ccccc1S
8.67000007629395	QSARToolbox	0	-1	Cc1ccccc1S	Cc1ccccc1[S-]	mol702	Cc1ccccc1S
7.0	AttenGpKa training set	0	-1	Cc1ccccc1S	Cc1ccccc1[S-]	mol702	Cc1ccccc1S
6.66	IUPAC digitized pKa	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
6.58	IUPAC digitized pKa	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
6.65999984741211	QSARToolbox	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
6.6	AttenGpKa training set	0	-1	Cc1cccc(S)c1	Cc1cccc([S-])c1	mol1947	Cc1cccc(S)c1
6.82	IUPAC digitized pKa	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.5	IUPAC digitized pKa	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.52	IUPAC digitized pKa	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.47	Datawarrior	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.4699998	OCHEM	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.82000017166138	QSARToolbox	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
6.19000005722046	QSARToolbox	0	-1	Cc1ccc(S)cc1	Cc1ccc([S-])cc1	mol470	Cc1ccc(S)cc1
9.43	IUPAC digitized pKa	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
10.7	OCHEM	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
9.4300003	OCHEM	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
9.43000030517578	QSARToolbox	0	-1	SCc1ccccc1	[S-]Cc1ccccc1	mol477	SCc1ccccc1
4.46	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
3.96	Datawarrior	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
4.46000003814697	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](C1)C2	O=C([O-])[C@]12CC[C@H](C1)C2	mol9980	O=C(O)C12CCC(C1)C2
6.35	IUPAC digitized pKa	0	-1	O=C[C@@H]1CCCCC1=O	O=C[C@@H]1CCC[CH-]C1=O,O=C[C-]1CCCCC1=O	mol9981	O=CC1CCCCC1=O
6.3499999	OCHEM	0	-1	O=C[C@@H]1CCCCC1=O	O=C[C@@H]1CCC[CH-]C1=O,O=C[C-]1CCCCC1=O	mol9981	O=CC1CCCCC1=O
6.34999990463257	QSARToolbox	0	-1	O=C[C@@H]1CCCCC1=O	O=C[C@@H]1CCC[CH-]C1=O,O=C[C-]1CCCCC1=O	mol9981	O=CC1CCCCC1=O
11.23	IUPAC digitized pKa	0	-1	C[C@@H]1CCC=C(O)C1=O	C[C@@H]1CCC=C([O-])C1=O,C[C-]1CCC=C(O)C1=O,C[C@@H]1C[CH-]C=C(O)C1=O	mol9982	CC1CCC=C(O)C1=O
7.82	IUPAC digitized pKa	0	-1	CC(=O)[C@H]1CCCC1=O	CC(=O)[C@H]1CC[CH-]C1=O,CC(=O)[C-]1CCCC1=O,[CH2-]C(=O)[C@H]1CCCC1=O	mol9983	CC(=O)C1CCCC1=O
7.8200002	OCHEM	0	-1	CC(=O)[C@H]1CCCC1=O	CC(=O)[C@H]1CC[CH-]C1=O,CC(=O)[C-]1CCCC1=O,[CH2-]C(=O)[C@H]1CCCC1=O	mol9983	CC(=O)C1CCCC1=O
2.6	IUPAC digitized pKa	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
2.61	Datawarrior	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
2.6099999	OCHEM	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
2.60999989509583	QSARToolbox	0	-1	CCCCC#CC(=O)O	CCCCC#CC(=O)[O-]	mol9985	CCCCC#CC(=O)O
4.57	IUPAC digitized pKa	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
4.58	Datawarrior	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
4.5799999	OCHEM	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
4.57999992370606	QSARToolbox	0	-1	C#CCCCCC(=O)O	C#CCCCCC(=O)[O-]	mol9986	C#CCCCCC(=O)O
2.66	IUPAC digitized pKa	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
2.6600001	OCHEM	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
2.66000008583069	QSARToolbox	0	-1	CC(C)(C)C#CC(=O)O	CC(C)(C)C#CC(=O)[O-]	mol9987	CC(C)(C)C#CC(=O)O
4.58	IUPAC digitized pKa	0	-1	O=C(O)C[C@@H]1CCCC1=O	O=C([O-])C[C@@H]1CCCC1=O	mol9988	O=C(O)CC1CCCC1=O
4.64	IUPAC digitized pKa	0	-1	O=C(O)C[C@@H]1CCC(=O)C1	O=C([O-])C[C@@H]1CCC(=O)C1	mol9989	O=C(O)CC1CCC(=O)C1
4.38	IUPAC digitized pKa	0	-1	O=C1CCC(C(=O)O)CC1	O=C1CCC(C(=O)[O-])CC1	mol9990	O=C1CCC(C(=O)O)CC1
3.2	IUPAC digitized pKa	0	-1	CCC(C(=O)O)=C(C)C(=O)O	CCC(C(=O)[O-])=C(C)C(=O)O,CCC(C(=O)O)=C(C)C(=O)[O-]	mol9991	CCC(C(=O)O)=C(C)C(=O)O
6.1	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])=C(C)C(=O)O,CCC(C(=O)O)=C(C)C(=O)[O-]	CCC(C(=O)[O-])=C(C)C(=O)[O-]	mol9991	CCC(C(=O)O)=C(C)C(=O)O
4.42	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.57	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.57000017166138	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.42999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
6.54	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.395	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol9992	O=C(O)[C@H]1CCC[C@H]1C(=O)O
4.14	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
5.24	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)[O-]	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
4.015	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
5.95	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCC[C@H]1C(=O)[O-]	mol9993	O=C(O)[C@@H]1CCC[C@H]1C(=O)O
4.06	IUPAC digitized pKa	0	-1	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	mol9994	CC1(C(=O)O)CC1(C)C(=O)O
6.56	IUPAC digitized pKa	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol9994	CC1(C(=O)O)CC1(C)C(=O)O
3.97000002861023	QSARToolbox	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol9994	CC1(C(=O)O)CC1(C)C(=O)O
4.55	IUPAC digitized pKa	0	-1	O=C(O)CC[C@@H]1CCOC1=O	O=C([O-])CC[C@@H]1CCOC1=O	mol9996	O=C(O)CCC1CCOC1=O
4.89	IUPAC digitized pKa	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.9	IUPAC digitized pKa	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.8899999	OCHEM	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.905	OCHEM	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.90000009536743	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.90999984741211	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.88000011444092	QSARToolbox	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
4.895	AttenGpKa training set	0	-1	O=C(O)C1CCCCC1	O=C([O-])C1CCCCC1	mol9997	O=C(O)C1CCCCC1
9.55	IUPAC digitized pKa	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
9.83	IUPAC digitized pKa	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
9.82	Datawarrior	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
9.8199997	OCHEM	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
10.0205001831055	QSARToolbox	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
9.82999992370606	QSARToolbox	0	-1	CCC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)CC,CCC(=O)[CH-]C(=O)CC	mol9999	CCC(=O)CC(=O)CC
4.12	IUPAC digitized pKa	0	-1	CCCC/C=C\C(=O)O	CCCC/C=C\C(=O)[O-]	mol10000	CCCC/C=C\C(=O)O
4.88	IUPAC digitized pKa	0	-1	CCCC/C=C/C(=O)O	CCCC/C=C/C(=O)[O-]	mol10001	CCCC/C=C/C(=O)O
9.42	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.46	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.43	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.4	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.33	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
9.26000022888184	QSARToolbox	0	-1	CC(=O)CC(=O)C(C)C	[CH2-]C(=O)CC(=O)C(C)C,CC(=O)CC(=O)[C-](C)C,CC(=O)[CH-]C(=O)C(C)C	mol10002	CC(=O)CC(=O)C(C)C
11.41	IUPAC digitized pKa	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
11.34	IUPAC digitized pKa	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
11.28	IUPAC digitized pKa	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
11.25	IUPAC digitized pKa	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
11.33	IUPAC digitized pKa	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
11.3299999237061	QSARToolbox	0	-1	CCC(C(C)=O)C(C)=O	CC[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(CC)C(C)=O	mol10005	CCC(C(C)=O)C(C)=O
4.159	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.051	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
3.932	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
3.91	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
3.939	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
3.979	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.013	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.059	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.081	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.18	Datawarrior	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.1799998	OCHEM	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.26999998092651	QSARToolbox	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.2145	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCCC1	O=C([O-])C1(O)CCCCC1	mol10006	O=C(O)C1(O)CCCCC1
4.0	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.7399998	OCHEM	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.68	OCHEM	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.80000019073486	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C([O-])[C@H]1CCCC[C@H]1O	mol10007	O=C(O)C1CCCCC1O
4.69	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1	mol10008	O=C(O)[C@H]1CC[C@H](O)CC1
4.68	Datawarrior	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1	mol10008	O=C(O)[C@H]1CC[C@H](O)CC1
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1	mol10008	O=C(O)[C@H]1CC[C@H](O)CC1
12.42	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](C)C(C)=O	[CH2-]C(=O)[C@@H](C)C(=O)OCC,CCOC(=O)[C-](C)C(C)=O	mol10009	CCOC(=O)C(C)C(C)=O
12.46666667	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)C(C)=O	[CH2-]C(=O)[C@@H](C)C(=O)OCC,CCOC(=O)[C-](C)C(C)=O	mol10009	CCOC(=O)C(C)C(C)=O
11.07	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)CC	C[CH-]C(=O)CC(=O)OCC,CCOC(=O)[CH-]C(=O)CC	mol10010	CCOC(=O)CC(=O)CC
3.43	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(=O)O	CCOC(=O)[C@@H](CC)C(=O)[O-]	mol10011	CCOC(=O)C(CC)C(=O)O
3.9	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(=O)O	CCOC(=O)[C@@H](CC)C(=O)[O-]	mol10011	CCOC(=O)C(CC)C(=O)O
3.4300000667572	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(=O)O	CCOC(=O)[C@@H](CC)C(=O)[O-]	mol10011	CCOC(=O)C(CC)C(=O)O
12.9	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
13.3000001907349	QSARToolbox	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
15.2200002670288	QSARToolbox	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
13.8	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)OCC	CCOC(=O)[CH-]C(=O)OCC	mol10012	CCOC(=O)CC(=O)OCC
4.46	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCC(=O)O	O=C([O-])CCCCCC(=O)[O-]	mol10013	O=C(O)CCCCCC(=O)O
5.58	IUPAC digitized pKa	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.51	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCC(=O)O	O=C([O-])CCCCCC(=O)[O-]	mol10013	O=C(O)CCCCCC(=O)O
5.51	IUPAC digitized pKa	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.48	OCHEM	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.8	OCHEM	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.2	OCHEM	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.57999992370606	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.71000003814697	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.42999982833862	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.5	QSARToolbox	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
4.485	AttenGpKa training set	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
5.405	AttenGpKa training set	0	-1	O=C(O)CCCCCC(=O)O	O=C([O-])CCCCCC(=O)O	mol10013	O=C(O)CCCCCC(=O)O
3.85	IUPAC digitized pKa	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.45	IUPAC digitized pKa	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.73	IUPAC digitized pKa	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.71	IUPAC digitized pKa	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.7	OCHEM	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.2	OCHEM	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.70000004768372	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.28999996185303	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.89000010490417	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.34000015258789	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.48999977111816	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.8899998664856	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.03000020980835	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.72000002861023	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.766666667	AttenGpKa training set	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.363333333	AttenGpKa training set	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
2.92	IUPAC digitized pKa	0	-1	CC(C)(C)C(C(=O)O)C(=O)O	CC(C)(C)C(C(=O)[O-])C(=O)O	mol10015	CC(C)(C)C(C(=O)O)C(=O)O
7.04	IUPAC digitized pKa	-1	-2	CC(C)(C)C(C(=O)[O-])C(=O)O	CC(C)(C)C(C(=O)[O-])C(=O)[O-]	mol10015	CC(C)(C)C(C(=O)O)C(=O)O
2.151	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.417	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
1.96	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
6.98	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.15	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.05	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.33	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.7	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.74	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.123	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.129	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.136	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.144	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.16	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.172	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.187	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.207	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.401	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.4	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.408	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.428	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.441	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.458	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.472	IUPAC digitized pKa	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.48	OCHEM	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.21000003814697	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.28999996185303	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.69999980926514	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
6.98000001907349	QSARToolbox	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
2.15000009536743	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)O	CCC(CC)(C(=O)[O-])C(=O)O	mol10016	CCC(CC)(C(=O)O)C(=O)O
7.24	AttenGpKa training set	-1	-2	CCC(CC)(C(=O)[O-])C(=O)O	CCC(CC)(C(=O)[O-])C(=O)[O-]	mol10016	CCC(CC)(C(=O)O)C(=O)O
3.49	IUPAC digitized pKa	0	-1	CCOC(=O)C(C)(C)C(=O)O	CCOC(=O)C(C)(C)C(=O)[O-]	mol10017	CCOC(=O)C(C)(C)C(=O)O
3.55	IUPAC digitized pKa	0	-1	CCOC(=O)C(C)(C)C(=O)O	CCOC(=O)C(C)(C)C(=O)[O-]	mol10017	CCOC(=O)C(C)(C)C(=O)O
3.49000000953674	QSARToolbox	0	-1	CCOC(=O)C(C)(C)C(=O)O	CCOC(=O)C(C)(C)C(=O)[O-]	mol10017	CCOC(=O)C(C)(C)C(=O)O
4.39	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@H](O)[C@H](O)[C@@H](O)C1	O=C([O-])[C@H]1C[C@H](O)[C@H](O)[C@@H](O)C1	mol10018	O=C(O)C1CC(O)C(O)C(O)C1
4.25	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1C[C@H](O)[C@H](O)[C@@H](O)C1	O=C([O-])[C@H]1C[C@H](O)[C@H](O)[C@@H](O)C1	mol10018	O=C(O)C1CC(O)C(O)C(O)C1
3.32	IUPAC digitized pKa	0	-1	C[C@@H](OC(C)(C)C(=O)O)C(=O)O	C[C@@H](OC(C)(C)C(=O)[O-])C(=O)O,C[C@@H](OC(C)(C)C(=O)O)C(=O)[O-]	mol10019	CC(OC(C)(C)C(=O)O)C(=O)O
2.59	IUPAC digitized pKa	0	-1	CCCCC(O)(C(=O)O)C(=O)O	CCCCC(O)(C(=O)[O-])C(=O)O	mol10020	CCCCC(O)(C(=O)O)C(=O)O
4.75	IUPAC digitized pKa	-1	-2	CCCCC(O)(C(=O)[O-])C(=O)O	CCCCC(O)(C(=O)[O-])C(=O)[O-]	mol10020	CCCCC(O)(C(=O)O)C(=O)O
3.58	IUPAC digitized pKa	0	-1	O=C(O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	mol10021	O=C(O)C1(O)CC(O)C(O)C(O)C1
3.5	IUPAC digitized pKa	0	-1	O=C(O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	mol10021	O=C(O)C1(O)CC(O)C(O)C(O)C1
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](O)C1	mol10021	O=C(O)C1(O)CC(O)C(O)C(O)C1
4.794	IUPAC digitized pKa	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.88	IUPAC digitized pKa	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.8	IUPAC digitized pKa	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.86	Datawarrior	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.89	OCHEM	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.9	OCHEM	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.8600001	OCHEM	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.87	OCHEM	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.8899998664856	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
4.84999990463257	QSARToolbox	0	-1	CCCCCCC(=O)O	CCCCCCC(=O)[O-]	mol10022	CCCCCCC(=O)O
5.04	IUPAC digitized pKa	0	-1	CCCC[C@H](C)C(=O)O	CCCC[C@H](C)C(=O)[O-]	mol10023	CCCCC(C)C(=O)O
5.021	IUPAC digitized pKa	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
4.969	IUPAC digitized pKa	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
5.088	IUPAC digitized pKa	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
4.97	OCHEM	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
4.96999979019165	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
5.01999998092651	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
4.9689998626709	QSARToolbox	0	-1	CCCC(C)(C)C(=O)O	CCCC(C)(C)C(=O)[O-]	mol10024	CCCC(C)(C)C(=O)O
1.75	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1F	O=C([O-])c1c(F)c(F)c(F)c(F)c1F	mol10025	O=C(O)c1c(F)c(F)c(F)c(F)c1F
2.72	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1F	O=C([O-])c1c(F)c(F)c(F)c(F)c1F	mol10025	O=C(O)c1c(F)c(F)c(F)c(F)c1F
1.52	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1F	O=C([O-])c1c(F)c(F)c(F)c(F)c1F	mol10025	O=C(O)c1c(F)c(F)c(F)c(F)c1F
1.87	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
2.71	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
2.71000003814697	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
1.87000000476837	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)cc(F)c1F	O=C([O-])c1c(F)c(F)cc(F)c1F	mol10026	O=C(O)c1c(F)c(F)cc(F)c1F
2.27	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(O)c(F)c1F	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
5.17	IUPAC digitized pKa	-1	-2	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	O=C([O-])c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(O)c(F)c1F	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
5.17000007629395	QSARToolbox	-1	-2	O=C([O-])c1c(F)c(F)c(O)c(F)c1F,O=C(O)c1c(F)c(F)c([O-])c(F)c1F	O=C([O-])c1c(F)c(F)c([O-])c(F)c1F	mol10027	O=C(O)c1c(F)c(F)c(O)c(F)c1F
4.27	IUPAC digitized pKa	0	-1	O=c1c(Br)cc(Br)cc(Br)c1O	O=c1c(Br)cc(Br)cc(Br)c1[O-]	mol10028	O=c1c(Br)cc(Br)cc(Br)c1O
4.26999998092651	QSARToolbox	0	-1	O=c1c(Br)cc(Br)cc(Br)c1O	O=c1c(Br)cc(Br)cc(Br)c1[O-]	mol10028	O=c1c(Br)cc(Br)cc(Br)c1O
2.17	IUPAC digitized pKa	0	-1	[NH3+]c1c(F)c(F)c(C(=O)[O-])c(F)c1F,Nc1c(F)c(F)c(C(=O)O)c(F)c1F	Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F	mol10029	Nc1c(F)c(F)c(C(=O)O)c(F)c1F
-3.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([C-]([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol10030	O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
4.25	IUPAC digitized pKa	0	-1	O=Cc1cc(Cl)c(O)c(Cl)c1	O=Cc1cc(Cl)c([O-])c(Cl)c1	mol10031	O=Cc1cc(Cl)c(O)c(Cl)c1
4.32	AttenGpKa training set	0	-1	O=Cc1cc(Cl)c(O)c(Cl)c1	O=Cc1cc(Cl)c([O-])c(Cl)c1	mol10031	O=Cc1cc(Cl)c(O)c(Cl)c1
2.67	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Cl)c1Cl	O=C([O-])c1cccc(Cl)c1Cl	mol10032	O=C(O)c1cccc(Cl)c1Cl
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1Cl	O=C([O-])c1cccc(Cl)c1Cl	mol10032	O=C(O)c1cccc(Cl)c1Cl
2.68	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.75	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.76	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.74	Datawarrior	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.755	OCHEM	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1Cl	O=C([O-])c1ccc(Cl)cc1Cl	mol10033	O=C(O)c1ccc(Cl)cc1Cl
2.466	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
2.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
2.47000002861023	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
2.46600008010864	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1Cl	O=C([O-])c1cc(Cl)ccc1Cl	mol10034	O=C(O)c1cc(Cl)ccc1Cl
1.594	IUPAC digitized pKa	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.82	IUPAC digitized pKa	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.74	OCHEM	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.705	OCHEM	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.5900000333786	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
1.82000005245209	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1Cl	O=C([O-])c1c(Cl)cccc1Cl	mol10035	O=C(O)c1c(Cl)cccc1Cl
3.64	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)c(Cl)c1	O=C([O-])c1ccc(Cl)c(Cl)c1	mol10036	O=C(O)c1ccc(Cl)c(Cl)c1
4.14	OCHEM	0	-1	O=C(O)c1ccc(Cl)c(Cl)c1	O=C([O-])c1ccc(Cl)c(Cl)c1	mol10036	O=C(O)c1ccc(Cl)c(Cl)c1
3.66	OCHEM	0	-1	O=C(O)c1ccc(Cl)c(Cl)c1	O=C([O-])c1ccc(Cl)c(Cl)c1	mol10036	O=C(O)c1ccc(Cl)c(Cl)c1
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c(Cl)c1	O=C([O-])c1ccc(Cl)c(Cl)c1	mol10036	O=C(O)c1ccc(Cl)c(Cl)c1
3.54	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1	O=C([O-])c1cc(Cl)cc(Cl)c1	mol2012	O=C(O)c1cc(Cl)cc(Cl)c1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1	O=C([O-])c1cc(Cl)cc(Cl)c1	mol2012	O=C(O)c1cc(Cl)cc(Cl)c1
3.3	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1	O=C([O-])c1cc(Cl)cc(Cl)c1	mol2012	O=C(O)c1cc(Cl)cc(Cl)c1
5.18	IUPAC digitized pKa	0	-1	O=c1ccc(Br)cc(Br)c1O	O=c1ccc(Br)cc(Br)c1[O-]	mol10037	O=c1ccc(Br)cc(Br)c1O
5.17999982833862	QSARToolbox	0	-1	O=c1ccc(Br)cc(Br)c1O	O=c1ccc(Br)cc(Br)c1[O-]	mol10037	O=c1ccc(Br)cc(Br)c1O
4.68	IUPAC digitized pKa	0	-1	O=c1c(Br)cccc(Br)c1O	O=c1c(Br)cccc(Br)c1[O-]	mol10038	O=c1c(Br)cccc(Br)c1O
4.27	OCHEM	0	-1	O=c1c(Br)cccc(Br)c1O	O=c1c(Br)cccc(Br)c1[O-]	mol10038	O=c1c(Br)cccc(Br)c1O
4.67999982833862	QSARToolbox	0	-1	O=c1c(Br)cccc(Br)c1O	O=c1c(Br)cccc(Br)c1[O-]	mol10038	O=c1c(Br)cccc(Br)c1O
4.1	IUPAC digitized pKa	0	-1	N#Cc1cc([N+](=O)[O-])ccc1O	N#Cc1cc([N+](=O)[O-])ccc1[O-]	mol10039	N#Cc1cc([N+](=O)[O-])ccc1O
5.2	IUPAC digitized pKa	0	-1	N#Cc1c(O)cccc1[N+](=O)[O-]	N#Cc1c([O-])cccc1[N+](=O)[O-]	mol10040	N#Cc1c(O)cccc1[N+](=O)[O-]
5.19999980926514	QSARToolbox	0	-1	N#Cc1c(O)cccc1[N+](=O)[O-]	N#Cc1c([O-])cccc1[N+](=O)[O-]	mol10040	N#Cc1c(O)cccc1[N+](=O)[O-]
5.93	IUPAC digitized pKa	0	-1	O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O	O=Cc1nc2c(=O)nc[n-]c2[nH]c1=O,O=Cc1nc2c(=O)nc[nH]c2[n-]c1=O	mol10041	O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O
9.31	IUPAC digitized pKa	-1	-2	O=Cc1nc2c(=O)nc[n-]c2[nH]c1=O,O=Cc1nc2c(=O)nc[nH]c2[n-]c1=O	O=Cc1nc2c(=O)nc[n-]c2[n-]c1=O	mol10041	O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O
1.5	IUPAC digitized pKa	0	-1	O=C([O-])c1[nH+]c2cnc[nH]c-2nc1=O,O=C([O-])c1nc2c[nH+]c[nH]c-2nc1=O,O=C([O-])c1nc2cnc[nH]c-2[nH+]c1=O,O=C(O)c1nc2cnc[nH]c-2nc1=O	O=C(O)c1nc2cnc[n-]c-2nc1=O,O=C([O-])c1nc2cnc[nH]c-2nc1=O	mol10042	O=C(O)c1nc2cnc[nH]c-2nc1=O
6.73	IUPAC digitized pKa	-1	-2	O=C(O)c1nc2cnc[n-]c-2nc1=O,O=C([O-])c1nc2cnc[nH]c-2nc1=O	O=C([O-])c1nc2cnc[n-]c-2nc1=O	mol10042	O=C(O)c1nc2cnc[nH]c-2nc1=O
2.204	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.166	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.138	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.12	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.3	OCHEM	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
5.5	OCHEM	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
10.1000003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
11.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
11.6000003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
2.283333333	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1O	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
10.91	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Cl)cc(Cl)c1O,O=C(O)c1cc(Cl)cc(Cl)c1[O-]	O=C([O-])c1cc(Cl)cc(Cl)c1[O-]	mol10043	O=C(O)c1cc(Cl)cc(Cl)c1O
5.97	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(Cl)c([O-])c(Cl)c1,O=C([O-])c1cc(Cl)c(O)c(Cl)c1	O=C([O-])c1cc(Cl)c([O-])c(Cl)c1	mol10044	O=C(O)c1cc(Cl)c(O)c(Cl)c1
5.96999979019165	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)c([O-])c(Cl)c1,O=C([O-])c1cc(Cl)c(O)c(Cl)c1	O=C([O-])c1cc(Cl)c([O-])c(Cl)c1	mol10044	O=C(O)c1cc(Cl)c(O)c(Cl)c1
3.82	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)c(O)c(Cl)c1	O=C(O)c1cc(Cl)c([O-])c(Cl)c1,O=C([O-])c1cc(Cl)c(O)c(Cl)c1	mol10044	O=C(O)c1cc(Cl)c(O)c(Cl)c1
2.162	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.178	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.149	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.138	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.13	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.124	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.121	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
5.54	OCHEM	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.26	OCHEM	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.5	QSARToolbox	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
11.1999998092651	QSARToolbox	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.16199994087219	QSARToolbox	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.55	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(Br)c1O	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
10.43	AttenGpKa training set	-1	-2	O=C(O)c1cc(Br)cc(Br)c1[O-],O=C([O-])c1cc(Br)cc(Br)c1O	O=C([O-])c1cc(Br)cc(Br)c1[O-]	mol10045	O=C(O)c1cc(Br)cc(Br)c1O
2.299	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.288	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.279	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.273	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
5.47	OCHEM	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.33	OCHEM	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
2.29900002479553	QSARToolbox	0	-1	O=C(O)c1cc(I)cc(I)c1O	O=C(O)c1cc(I)cc(I)c1[O-],O=C([O-])c1cc(I)cc(I)c1O	mol738	O=C(O)c1cc(I)cc(I)c1O
6.69	IUPAC digitized pKa	-1	-2	O=C(O)c1nc2c(=O)nc[n-]c2[nH]c1=O,O=C([O-])c1nc2c(=O)nc[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)nc[nH]c2[n-]c1=O	O=C([O-])c1nc2c(=O)nc[n-]c2[nH]c1=O,O=C(O)c1nc2c(=O)nc[n-]c2[n-]c1=O,O=C([O-])c1nc2c(=O)nc[nH]c2[n-]c1=O	mol10046	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O
10.05	IUPAC digitized pKa	-2	-3	O=C([O-])c1nc2c(=O)nc[n-]c2[nH]c1=O,O=C(O)c1nc2c(=O)nc[n-]c2[n-]c1=O,O=C([O-])c1nc2c(=O)nc[nH]c2[n-]c1=O	O=C([O-])c1nc2c(=O)nc[n-]c2[n-]c1=O	mol10046	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O
3.0	AttenGpKa training set	1	0	O=C(O)c1[nH+]c2c(=O)nc[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH+]c[nH]c2[nH]c1=O,O=C([O-])c1[nH+]c2c(=O)[nH+]c[nH]c2[nH]c1=O	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,O=C([O-])c1[nH+]c2c(=O)nc[nH]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[nH+]c[nH]c2[nH]c1=O	mol10046	O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O
2.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O,O=[N+]([O-])c1cc([N+](=O)[O-])c2c[nH+][nH]c2c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1[O-],O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[n-]c2c1O	mol10048	O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O
2.0	IUPAC digitized pKa	0	-1	O=C([O-])c1[nH+]c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O	O=C(O)c1nc2c(=O)[nH]c(=O)[n-]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[n-]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[n-]c1=O	mol10049	O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
5.98	IUPAC digitized pKa	-1	-2	O=C(O)c1nc2c(=O)[nH]c(=O)[n-]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[n-]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[n-]c1=O	O=C(O)c1nc2c(=O)[n-]c(=O)[n-]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[nH]c(=O)[nH]c2[n-]c1=O,O=C([O-])c1nc2c(=O)[nH]c(=O)[n-]c2[nH]c1=O,O=C([O-])c1nc2c(=O)[n-]c(=O)[nH]c2[nH]c1=O,O=C(O)c1nc2c(=O)[nH]c(=O)[n-]c2[n-]c1=O,O=C(O)c1nc2c(=O)[n-]c(=O)[nH]c2[n-]c1=O	mol10049	O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
9.9	IUPAC digitized pKa	-3	-4	O=C(O)c1nc2c(=O)[n-]c(=O)[n-]c2[n-]c1=O,O=C([O-])c1nc2c(=O)[nH]c(=O)[n-]c2[n-]c1=O,O=C([O-])c1nc2c(=O)[n-]c(=O)[nH]c2[n-]c1=O,O=C([O-])c1nc2c(=O)[n-]c(=O)[n-]c2[nH]c1=O	O=C([O-])c1nc2c(=O)[n-]c(=O)[n-]c2[n-]c1=O	mol10049	O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O
1.7	IUPAC digitized pKa	0	-1	O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,O=C([O-])c1[nH+]c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O	O=C([O-])c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,O=C(O)c1nc2[nH]c(=O)[n-]c(=O)c2[nH]c1=O,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[n-]c1=O,O=C(O)c1nc2[n-]c(=O)[nH]c(=O)c2[nH]c1=O	mol10050	O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O
7.2	IUPAC digitized pKa	-2	-3	O=C(O)c1nc2[n-]c(=O)[n-]c(=O)c2[nH]c1=O,O=C(O)c1nc2[nH]c(=O)[n-]c(=O)c2[n-]c1=O,O=C([O-])c1nc2[nH]c(=O)[nH]c(=O)c2[n-]c1=O,O=C([O-])c1nc2[nH]c(=O)[n-]c(=O)c2[nH]c1=O,O=C(O)c1nc2[n-]c(=O)[nH]c(=O)c2[n-]c1=O,O=C([O-])c1nc2[n-]c(=O)[nH]c(=O)c2[nH]c1=O	O=C([O-])c1nc2[n-]c(=O)[n-]c(=O)c2[nH]c1=O,O=C([O-])c1nc2[nH]c(=O)[n-]c(=O)c2[n-]c1=O,O=C(O)c1nc2[n-]c(=O)[n-]c(=O)c2[n-]c1=O,O=C([O-])c1nc2[n-]c(=O)[nH]c(=O)c2[n-]c1=O	mol10050	O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O
9.63	IUPAC digitized pKa	-3	-4	O=C([O-])c1nc2[n-]c(=O)[n-]c(=O)c2[nH]c1=O,O=C([O-])c1nc2[nH]c(=O)[n-]c(=O)c2[n-]c1=O,O=C(O)c1nc2[n-]c(=O)[n-]c(=O)c2[n-]c1=O,O=C([O-])c1nc2[n-]c(=O)[nH]c(=O)c2[n-]c1=O	O=C([O-])c1nc2[n-]c(=O)[n-]c(=O)c2[n-]c1=O	mol10050	O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O
2.27	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10051	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2.09	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10051	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.73	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.85	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.96	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.07	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.94	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.935	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.0	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.75	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.78000020980835	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
5.76000022888184	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.745	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol918	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
7.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.34	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
0.7	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.25	OCHEM	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.55	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
0.699999988079071	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.90000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.09999990463257	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3600001335144	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.166666667	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3475	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.86	IUPAC digitized pKa	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
6.9	IUPAC digitized pKa	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.32	Datawarrior	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.3200002	OCHEM	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
6.98	OCHEM	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
6.8600001335144	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.21999979019165	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
6.90000009536743	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
8.88000011444092	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.96999979019165	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.53999996185303	QSARToolbox	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
7.2375	AttenGpKa training set	0	-1	N#Cc1ccccc1O	N#Cc1ccccc1[O-]	mol446	N#Cc1ccccc1O
8.608	IUPAC digitized pKa	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.57	IUPAC digitized pKa	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.34	IUPAC digitized pKa	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.63	Datawarrior	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.61	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.6300001	OCHEM	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.59	OCHEM	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.60999965667725	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
9.88000011444092	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.65999984741211	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.60000038146973	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.56999969482422	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
8.34000015258789	QSARToolbox	0	-1	N#Cc1cccc(O)c1	N#Cc1cccc([O-])c1	mol2549	N#Cc1cccc(O)c1
7.967	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.97	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.85	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.71	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.89	Datawarrior	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.95	OCHEM	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.8899999	OCHEM	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.9685	OCHEM	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.94999980926514	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.96999979019165	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.14000034332275	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
9.3100004196167	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.88000011444092	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
9.11999988555908	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.80000019073486	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.17000007629395	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.44999980926514	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.96700000762939	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.84999990463257	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.0	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.73999977111816	QSARToolbox	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
7.91	AttenGpKa training set	0	-1	N#Cc1ccc(O)cc1	N#Cc1ccc([O-])cc1	mol1422	N#Cc1ccc(O)cc1
8.95	IUPAC digitized pKa	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.94999999999999	OCHEM	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.9	Baltruschat ChEMBL	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.94999980926514	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.68000030517578	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
10.539999961853	QSARToolbox	0	-1	Oc1cccc(C(F)(F)F)c1	[O-]c1cccc(C(F)(F)F)c1	mol1811	Oc1cccc(C(F)(F)F)c1
8.675	IUPAC digitized pKa	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.68	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
9.98999977111816	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.68000030517578	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.67500019073486	QSARToolbox	0	-1	Oc1ccc(C(F)(F)F)cc1	[O-]c1ccc(C(F)(F)F)cc1	mol1792	Oc1ccc(C(F)(F)F)cc1
8.9	IUPAC digitized pKa	0	-1	O=c1[nH]c2ccccc2o1	O=c1[n-]c2ccccc2o1	mol10054	O=c1[nH]c2ccccc2o1
9.01	AttenGpKa training set	0	-1	O=c1[nH]c2ccccc2o1	O=c1[n-]c2ccccc2o1	mol10054	O=c1[nH]c2ccccc2o1
11.57	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc2[nH]ncc12	O=[N+]([O-])c1cccc2[n-]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.42	Datawarrior	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.41999999	OCHEM	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.419999986886978	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
0.24	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2[nH][nH+]cc12	O=[N+]([O-])c1cccc2[nH]ncc12	mol10055	O=[N+]([O-])c1cccc2[nH]ncc12
11.69	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]ncc2c1	O=[N+]([O-])c1ccc2[n-]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
0.13	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
0.129999995231628	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
-0.96	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
11.67	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2cn[nH]c2c1	O=[N+]([O-])c1ccc2cn[n-]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.66	Datawarrior	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.66000003	OCHEM	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
0.660000026226044	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
-0.97	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2c[nH+][nH]c2c1	O=[N+]([O-])c1ccc2cn[nH]c2c1	mol10057	O=[N+]([O-])c1ccc2cn[nH]c2c1
12.48	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc2cn[nH]c12	O=[N+]([O-])c1cccc2cn[n-]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
-0.83	Datawarrior	1	0	O=[N+]([O-])c1cccc2c[nH+][nH]c12	O=[N+]([O-])c1cccc2cn[nH]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
-0.82999998	OCHEM	1	0	O=[N+]([O-])c1cccc2c[nH+][nH]c12	O=[N+]([O-])c1cccc2cn[nH]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
-0.99	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c[nH+][nH]c12	O=[N+]([O-])c1cccc2cn[nH]c12	mol10058	O=[N+]([O-])c1cccc2cn[nH]c12
6.6	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)cc1Cl	O=Cc1ccc([O-])cc1Cl	mol10059	O=Cc1ccc(O)cc1Cl
6.5999999	OCHEM	0	-1	O=Cc1ccc(O)cc1Cl	O=Cc1ccc([O-])cc1Cl	mol10059	O=Cc1ccc(O)cc1Cl
6.59999990463257	QSARToolbox	0	-1	O=Cc1ccc(O)cc1Cl	O=Cc1ccc([O-])cc1Cl	mol10059	O=Cc1ccc(O)cc1Cl
8.26	IUPAC digitized pKa	0	-1	O=Cc1c(O)cccc1Cl	O=Cc1c([O-])cccc1Cl	mol10060	O=Cc1c(O)cccc1Cl
8.2600002	OCHEM	0	-1	O=Cc1c(O)cccc1Cl	O=Cc1c([O-])cccc1Cl	mol10060	O=Cc1c(O)cccc1Cl
8.26000022888184	QSARToolbox	0	-1	O=Cc1c(O)cccc1Cl	O=Cc1c([O-])cccc1Cl	mol10060	O=Cc1c(O)cccc1Cl
6.61	IUPAC digitized pKa	0	-1	O=Cc1cccc(Cl)c1O	O=Cc1cccc(Cl)c1[O-]	mol10061	O=Cc1cccc(Cl)c1O
6.6100001	OCHEM	0	-1	O=Cc1cccc(Cl)c1O	O=Cc1cccc(Cl)c1[O-]	mol10061	O=Cc1cccc(Cl)c1O
6.6100001335144	QSARToolbox	0	-1	O=Cc1cccc(Cl)c1O	O=Cc1cccc(Cl)c1[O-]	mol10061	O=Cc1cccc(Cl)c1O
7.41	IUPAC digitized pKa	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.4	Datawarrior	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.4000001	OCHEM	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.40000009536743	QSARToolbox	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.40999984741211	QSARToolbox	0	-1	O=Cc1cc(Cl)ccc1O	O=Cc1cc(Cl)ccc1[O-]	mol10062	O=Cc1cc(Cl)ccc1O
7.18	IUPAC digitized pKa	0	-1	O=Cc1ccc(Cl)cc1O	O=Cc1ccc(Cl)cc1[O-]	mol10063	O=Cc1ccc(Cl)cc1O
2.9	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.95	Datawarrior	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.88	OCHEM	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
4.88	OCHEM	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.92	OCHEM	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.965	OCHEM	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.97	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.89000010490417	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.74000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.00999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
2.91000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.085	AttenGpKa training set	0	-1	O=C(O)c1ccccc1Cl	O=C([O-])c1ccccc1Cl	mol5603	O=C(O)c1ccccc1Cl
3.839	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.82	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.8	Datawarrior	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.81	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.83	OCHEM	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.98	OCHEM	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
2.81	OCHEM	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.66000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1	O=C([O-])c1cccc(Cl)c1	mol5604	O=C(O)c1cccc(Cl)c1
3.988	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.98	Datawarrior	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.99	OCHEM	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.82	OCHEM	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.97	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.0	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.26999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.05000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.53000020980835	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.75	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.92999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.67999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.07999992370606	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.25	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.46000003814697	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
4.84000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1	O=C([O-])c1ccc(Cl)cc1	mol5605	O=C(O)c1ccc(Cl)cc1
5.62	IUPAC digitized pKa	0	-1	O=c1ccc(Cl)ccc1O	O=c1ccc(Cl)ccc1[O-]	mol10064	O=c1ccc(Cl)ccc1O
3.813	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.79	Datawarrior	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.81	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.86	OCHEM	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.94	OCHEM	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.77999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1	O=C([O-])c1cccc(Br)c1	mol5597	O=C(O)c1cccc(Br)c1
3.963	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.99	Datawarrior	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
4.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.82	OCHEM	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.98	OCHEM	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.97	OCHEM	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
4.01000022888184	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
3.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1	O=C([O-])c1ccc(Br)cc1	mol872	O=C(O)c1ccc(Br)cc1
5.14	IUPAC digitized pKa	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
5.96	IUPAC digitized pKa	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
6.94999980926514	QSARToolbox	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
5.96000003814697	QSARToolbox	0	-1	O=c1ccccc(Br)c1O	O=c1ccccc(Br)c1[O-]	mol10065	O=c1ccccc(Br)c1O
5.72	IUPAC digitized pKa	0	-1	O=c1cccc(Br)cc1O	O=c1cccc(Br)cc1[O-]	mol10066	O=c1cccc(Br)cc1O
5.7	OCHEM	0	-1	O=c1cccc(Br)cc1O	O=c1cccc(Br)cc1[O-]	mol10066	O=c1cccc(Br)cc1O
5.54	IUPAC digitized pKa	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
6.32	IUPAC digitized pKa	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
6.3200002	OCHEM	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
6.32000017166138	QSARToolbox	0	-1	O=c1ccc(Br)ccc1O	O=c1ccc(Br)ccc1[O-]	mol10067	O=c1ccc(Br)ccc1O
3.997	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.93	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.99	Datawarrior	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
4.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.89	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.91	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.9635	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.99699997901917	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.925	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.862	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.9	Datawarrior	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.86	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.87	OCHEM	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.9000001	OCHEM	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.855	OCHEM	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.92000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
3.88000011444092	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1	O=C([O-])c1cccc(F)c1	mol5612	O=C(O)c1cccc(F)c1
4.153	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.16	Datawarrior	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.1599998	OCHEM	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.145	OCHEM	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.1399998664856	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1	O=C([O-])c1ccc(F)cc1	mol5613	O=C(O)c1ccc(F)cc1
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1c(O)cccc1Cl	O=C(O)c1c([O-])cccc1Cl,O=C([O-])c1c(O)cccc1Cl	mol10069	O=C(O)c1c(O)cccc1Cl
2.63000011444092	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1Cl	O=C(O)c1c([O-])cccc1Cl,O=C([O-])c1c(O)cccc1Cl	mol10069	O=C(O)c1c(O)cccc1Cl
7.52	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	O=C([O-])c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
7.51999998092651	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	O=C([O-])c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
7.89	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	O=C([O-])c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
4.24	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(Cl)c1	O=C([O-])c1ccc(O)c(Cl)c1,O=C(O)c1ccc([O-])c(Cl)c1	mol10070	O=C(O)c1ccc(O)c(Cl)c1
2.65	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
13.0	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.8	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
13.05	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.676	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.646	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.632	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.627	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
5.17	OCHEM	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.675	OCHEM	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.65000009536743	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
12.9499998092651	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.63000011444092	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
13.5	QSARToolbox	-1	-2	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	O=C([O-])c1cc(Cl)ccc1[O-]	mol1782	O=C(O)c1cc(Cl)ccc1O
2.6875	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1O	O=C(O)c1cc(Cl)ccc1[O-],O=C([O-])c1cc(Cl)ccc1O	mol1782	O=C(O)c1cc(Cl)ccc1O
6.54	IUPAC digitized pKa	0	-1	O=C(OO)c1ccccc1Cl	O=C(O[O-])c1ccccc1Cl	mol10071	O=C(OO)c1ccccc1Cl
7.57	IUPAC digitized pKa	0	-1	O=C(OO)c1cccc(Cl)c1	O=C(O[O-])c1cccc(Cl)c1	mol10072	O=C(OO)c1cccc(Cl)c1
7.51000022888184	QSARToolbox	0	-1	O=C(OO)c1cccc(Cl)c1	O=C(O[O-])c1cccc(Cl)c1	mol10072	O=C(OO)c1cccc(Cl)c1
7.4	AttenGpKa training set	0	-1	O=C(OO)c1cccc(Cl)c1	O=C(O[O-])c1cccc(Cl)c1	mol10072	O=C(OO)c1cccc(Cl)c1
7.64	IUPAC digitized pKa	0	-1	O=C(OO)c1ccc(Cl)cc1	O=C(O[O-])c1ccc(Cl)cc1	mol10073	O=C(OO)c1ccc(Cl)cc1
2.516	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
2.487	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
2.468	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
2.459	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
10.6999998092651	QSARToolbox	-1	-2	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	O=C([O-])c1cccc(Br)c1[O-]	mol10074	O=C(O)c1cccc(Br)c1O
2.51600003242493	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
2.73	AttenGpKa training set	0	-1	O=C(O)c1cccc(Br)c1O	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	mol10074	O=C(O)c1cccc(Br)c1O
10.64	AttenGpKa training set	-1	-2	O=C(O)c1cccc(Br)c1[O-],O=C([O-])c1cccc(Br)c1O	O=C([O-])c1cccc(Br)c1[O-]	mol10074	O=C(O)c1cccc(Br)c1O
2.66	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.75	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.85	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.627	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.61	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.638	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.615	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.602	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.598	IUPAC digitized pKa	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.62	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
5.18	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.6435	OCHEM	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.62700009346008	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.60999989509583	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8000001907349	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
12.8500003814697	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	O=C([O-])c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.646666667	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)ccc1O	O=C([O-])c1cc(Br)ccc1O,O=C(O)c1cc(Br)ccc1[O-]	mol10075	O=C(O)c1cc(Br)ccc1O
2.669	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.678	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.662	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.659	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.656	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.66899991035461	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1O	O=C(O)c1ccc(Br)cc1[O-],O=C([O-])c1ccc(Br)cc1O	mol10076	O=C(O)c1ccc(Br)cc1O
2.52	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.536	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.507	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.496	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.488	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.482	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.51999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1O	O=C([O-])c1cccc(I)c1O,O=C(O)c1cccc(I)c1[O-]	mol10078	O=C(O)c1cccc(I)c1O
2.75	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.761	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.742	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.736	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.733	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.732	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
2.83	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)cc1O	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	mol10079	O=C(O)c1ccc(I)cc1O
11.9	AttenGpKa training set	-1	-2	O=C(O)c1ccc(I)cc1[O-],O=C([O-])c1ccc(I)cc1O	O=C([O-])c1ccc(I)cc1[O-]	mol10079	O=C(O)c1ccc(I)cc1O
2.619	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.632	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.608	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.594	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.591	IUPAC digitized pKa	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
5.15	OCHEM	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.65	OCHEM	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.6595	OCHEM	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.61999988555908	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.61899995803833	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)c1cc(I)ccc1O	O=C([O-])c1cc(I)ccc1O,O=C(O)c1cc(I)ccc1[O-]	mol10080	O=C(O)c1cc(I)ccc1O
6.77	IUPAC digitized pKa	0	-1	O=C(OO)c1ccccc1F	O=C(O[O-])c1ccccc1F	mol10081	O=C(OO)c1ccccc1F
7.57	IUPAC digitized pKa	0	-1	O=C(OO)c1cccc(F)c1	O=C(O[O-])c1cccc(F)c1	mol10082	O=C(OO)c1cccc(F)c1
7.76	IUPAC digitized pKa	0	-1	O=C(OO)c1ccc(F)cc1	O=C(O[O-])c1ccc(F)cc1	mol10083	O=C(OO)c1ccc(F)cc1
5.41	IUPAC digitized pKa	0	-1	O=Cc1cccc([N+](=O)[O-])c1O	O=Cc1cccc([N+](=O)[O-])c1[O-]	mol10084	O=Cc1cccc([N+](=O)[O-])c1O
5.21	IUPAC digitized pKa	0	-1	O=Cc1cccc([N+](=O)[O-])c1O	O=Cc1cccc([N+](=O)[O-])c1[O-]	mol10084	O=Cc1cccc([N+](=O)[O-])c1O
5.51	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
5.42	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
5.51000022888184	QSARToolbox	0	-1	O=Cc1cc([N+](=O)[O-])ccc1O	O=Cc1cc([N+](=O)[O-])ccc1[O-]	mol10085	O=Cc1cc([N+](=O)[O-])ccc1O
6.0	IUPAC digitized pKa	0	-1	O=Cc1ccc([N+](=O)[O-])c(O)c1	O=Cc1ccc([N+](=O)[O-])c([O-])c1	mol10086	O=Cc1ccc([N+](=O)[O-])c(O)c1
2.21	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.17	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.23	Datawarrior	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.18	OCHEM	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.34	OCHEM	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.19	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.66000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.14000010490417	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.03999996185303	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.5	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.47000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
2.21000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1[N+](=O)[O-]	O=C([O-])c1ccccc1[N+](=O)[O-]	mol5624	O=C(O)c1ccccc1[N+](=O)[O-]
3.462	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.473	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.51	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.47	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.4	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.33	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.465	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.46000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.47000002861023	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.3899998664856	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.5	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.49000000953674	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
4.57999992370606	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.516666667	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1	O=C([O-])c1cccc([N+](=O)[O-])c1	mol5625	O=C(O)c1cccc([N+](=O)[O-])c1
3.426	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.422	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.48	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.43	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.44	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.41	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.39	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.4300001	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.42	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.435	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.40000009536743	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.4300000667572	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.32999992370606	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.80999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1	O=C([O-])c1ccc([N+](=O)[O-])cc1	mol891	O=C(O)c1ccc([N+](=O)[O-])cc1
3.21	IUPAC digitized pKa	0	-1	O=c1ccc([N+](=O)[O-])ccc1O	O=c1ccc([N+](=O)[O-])ccc1[O-]	mol10087	O=c1ccc([N+](=O)[O-])ccc1O
2.64	IUPAC digitized pKa	0	-1	O=c1ccc([N+](=O)[O-])ccc1O	O=c1ccc([N+](=O)[O-])ccc1[O-]	mol10087	O=c1ccc([N+](=O)[O-])ccc1O
2.3	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.35	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.3	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.87	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.33	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.16	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.27	Datawarrior	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.23	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.1600001	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.82000005245209	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.3000001907349	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.79999995231628	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.25	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.289999961853	QSARToolbox	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
1.973333333	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1O	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
10.285	AttenGpKa training set	-1	-2	O=C([O-])c1cccc([N+](=O)[O-])c1O,O=C(O)c1cccc([N+](=O)[O-])c1[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[O-]	mol1790	O=C(O)c1cccc([N+](=O)[O-])c1O
2.23	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.31	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
1.83	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
10.32	Datawarrior	-1	-2	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
1.87	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.27	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
10.3199996948242	QSARToolbox	-1	-2	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	O=C([O-])c1ccc([N+](=O)[O-])cc1[O-]	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1O	O=C(O)c1ccc([N+](=O)[O-])cc1[O-],O=C([O-])c1ccc([N+](=O)[O-])cc1O	mol10088	O=C(O)c1ccc([N+](=O)[O-])cc1O
2.12	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.32	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.34	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.1	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.15	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.13	Datawarrior	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
5.48	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
4.5	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.1500001	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.11	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.11999988555908	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.3199999332428	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.3400001525879	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.1999998092651	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
9.89999961853027	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.3400000333786	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
1.60000002384186	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
10.35666667	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.093333333	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1O	O=C([O-])c1cc([N+](=O)[O-])ccc1O,O=C(O)c1cc([N+](=O)[O-])ccc1[O-]	mol2553	O=C(O)c1cc([N+](=O)[O-])ccc1O
2.24	IUPAC digitized pKa	0	-1	O=C(O)c1c(O)cccc1[N+](=O)[O-]	O=C(O)c1c([O-])cccc1[N+](=O)[O-],O=C([O-])c1c(O)cccc1[N+](=O)[O-]	mol1791	O=C(O)c1c(O)cccc1[N+](=O)[O-]
2.24000000953674	QSARToolbox	0	-1	O=C(O)c1c(O)cccc1[N+](=O)[O-]	O=C(O)c1c([O-])cccc1[N+](=O)[O-],O=C([O-])c1c(O)cccc1[N+](=O)[O-]	mol1791	O=C(O)c1c(O)cccc1[N+](=O)[O-]
6.41	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
6.4099998	OCHEM	-1	-2	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
6.40999984741211	QSARToolbox	-1	-2	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
3.8	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c([N+](=O)[O-])c1	O=C([O-])c1ccc(O)c([N+](=O)[O-])c1,O=C(O)c1ccc([O-])c([N+](=O)[O-])c1	mol10089	O=C(O)c1ccc(O)c([N+](=O)[O-])c1
0.81	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
0.905	OCHEM	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.0	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.17	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	mol10092	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
5.04	IUPAC digitized pKa	-1	-2	Cc1c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10092	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
0.37	IUPAC digitized pKa	0	-1	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10093	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
0.367	AttenGpKa training set	0	-1	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10093	COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
6.93	IUPAC digitized pKa	0	-1	O=c1[nH]c2ccccc2s1	O=c1[n-]c2ccccc2s1	mol10094	O=c1[nH]c2ccccc2s1
10.05	IUPAC digitized pKa	0	-1	Oc1ccc2[nH]ncc2c1,[O-]c1ccc2[nH][nH+]cc2c1	[O-]c1ccc2[nH]ncc2c1,Oc1ccc2[n-]ncc2c1	mol10095	Oc1ccc2[nH]ncc2c1
10.0500001907349	QSARToolbox	0	-1	Oc1ccc2[nH]ncc2c1,[O-]c1ccc2[nH][nH+]cc2c1	[O-]c1ccc2[nH]ncc2c1,Oc1ccc2[n-]ncc2c1	mol10095	Oc1ccc2[nH]ncc2c1
8.6	IUPAC digitized pKa	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
8.6000004	OCHEM	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
8.60000038146973	QSARToolbox	0	-1	[O-]c1cccc2c[nH+][nH]c12,Oc1cccc2cn[nH]c12	Oc1cccc2cn[n-]c12,[O-]c1cccc2cn[nH]c12	mol10096	Oc1cccc2cn[nH]c12
8.65	IUPAC digitized pKa	0	-1	O=c1cccc2[nH][nH]cc1-2	O=c1cccc2[nH][n-]cc1-2,O=c1cccc2[n-][nH]cc1-2	mol10097	O=c1cccc2[nH][nH]cc1-2
9.35	IUPAC digitized pKa	0	-1	O=c1ccc2c[nH][nH]c-2c1	O=c1ccc2c[n-][nH]c-2c1,O=c1ccc2c[nH][n-]c-2c1	mol10098	O=c1ccc2c[nH][nH]c-2c1
9.0	IUPAC digitized pKa	0	-1	Cc1nc(=O)[nH]c2nccnc12	Cc1nc(=O)[n-]c2nccnc12	mol10099	Cc1nc(=O)[nH]c2nccnc12
8.2	AttenGpKa training set	0	-1	Cc1nc(=O)[nH]c2nccnc12	Cc1nc(=O)[n-]c2nccnc12	mol10099	Cc1nc(=O)[nH]c2nccnc12
10.85	IUPAC digitized pKa	0	-1	Cc1cnc2cnc(=O)[nH]c2n1	Cc1cnc2cnc(=O)[n-]c2n1	mol10100	Cc1cnc2cnc(=O)[nH]c2n1
8.07	AttenGpKa training set	0	-1	Cc1cnc2cnc(=O)[nH]c2n1	Cc1cnc2cnc(=O)[n-]c2n1	mol10100	Cc1cnc2cnc(=O)[nH]c2n1
8.19	IUPAC digitized pKa	0	-1	Cc1cnc2[nH]cnc(=O)c2n1	Cc1cnc2[n-]cnc(=O)c2n1	mol10101	Cc1cnc2[nH]cnc(=O)c2n1
8.1899995803833	QSARToolbox	0	-1	Cc1cnc2[nH]cnc(=O)c2n1	Cc1cnc2[n-]cnc(=O)c2n1	mol10101	Cc1cnc2[nH]cnc(=O)c2n1
8.09	IUPAC digitized pKa	0	-1	Cc1cnc2c(=O)nc[nH]c2n1	Cc1cnc2c(=O)nc[n-]c2n1	mol10102	Cc1cnc2c(=O)nc[nH]c2n1
8.09000015258789	QSARToolbox	0	-1	Cc1cnc2c(=O)nc[nH]c2n1	Cc1cnc2c(=O)nc[n-]c2n1	mol10102	Cc1cnc2c(=O)nc[nH]c2n1
6.97	IUPAC digitized pKa	0	-1	Cc1[nH+]c2cncnc2nc1[O-],Cc1nc2cncnc2nc1O,Cc1nc2c[nH+]cnc2nc1[O-],Cc1nc2cnc[nH+]c2nc1[O-]	Cc1nc2cncnc2nc1[O-]	mol8202	Cc1nc2cncnc2nc1O
7.19	IUPAC digitized pKa	0	-1	Cc1cc(Cl)c(O)c(Cl)c1	Cc1cc(Cl)c([O-])c(Cl)c1	mol2330	Cc1cc(Cl)c(O)c(Cl)c1
7.19000005722046	QSARToolbox	0	-1	Cc1cc(Cl)c(O)c(Cl)c1	Cc1cc(Cl)c([O-])c(Cl)c1	mol2330	Cc1cc(Cl)c(O)c(Cl)c1
5.9	IUPAC digitized pKa	0	-1	O=c1cccccc1S	O=c1cccccc1[S-]	mol10104	O=c1cccccc1S
5.9000001	OCHEM	0	-1	O=c1cccccc1S	O=c1cccccc1[S-]	mol10104	O=c1cccccc1S
5.89	AttenGpKa training set	0	-1	O=c1cccccc1S	O=c1cccccc1[S-]	mol10104	O=c1cccccc1S
7.8	IUPAC digitized pKa	0	-1	O=C(C=NO)c1cccnc1,O=C(C=N[O-])c1ccc[nH+]c1	O=C(C=N[O-])c1cccnc1	mol10105	O=C(C=NO)c1cccnc1
7.8	IUPAC digitized pKa	0	-1	O=C(C=N[O-])c1cc[nH+]cc1,O=C(C=NO)c1ccncc1	O=C(C=N[O-])c1ccncc1	mol10106	O=C(C=NO)c1ccncc1
8.0	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2nccnc2c1=O	Cn1c(=O)[n-]c2nccnc2c1=O	mol10107	Cn1c(=O)[nH]c2nccnc2c1=O
6.31	IUPAC digitized pKa	0	-1	Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2	Cc1[nH]c(=O)[n-]c2nc(=O)cnc1-2,Cc1[n-]c(=O)[nH]c2nc(=O)cnc1-2	mol10108	Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2
6.26	IUPAC digitized pKa	0	-1	Cn1cnc2ncc(=O)[nH]c2c1=O	Cn1cnc2ncc(=O)[n-]c2c1=O	mol10109	Cn1cnc2ncc(=O)[nH]c2c1=O
6.19	IUPAC digitized pKa	0	-1	Cn1cnc2[nH]c(=O)cnc2c1=O	Cn1cnc2[n-]c(=O)cnc2c1=O	mol10110	Cn1cnc2[nH]c(=O)cnc2c1=O
6.1900001	OCHEM	0	-1	Cn1cnc2[nH]c(=O)cnc2c1=O	Cn1cnc2[n-]c(=O)cnc2c1=O	mol10110	Cn1cnc2[nH]c(=O)cnc2c1=O
6.82	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]cnc2[nH]c1=O	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
10.02	IUPAC digitized pKa	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
6.82	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[n-]cnc2[nH]c1=O,Cc1nc2c(=O)[nH]cnc2[n-]c1=O	Cc1nc2c(=O)[n-]cnc2[n-]c1=O	mol10111	Cc1nc2c(=O)[nH]cnc2[nH]c1=O
7.12	IUPAC digitized pKa	0	-1	Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2	Cc1nc[nH]c2nc(=O)c(=O)[n-]c1-2,Cc1nc[n-]c2nc(=O)c(=O)[nH]c1-2	mol10112	Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2
10.17	IUPAC digitized pKa	-1	-2	Cc1nc[nH]c2nc(=O)c(=O)[n-]c1-2,Cc1nc[n-]c2nc(=O)c(=O)[nH]c1-2	Cc1nc[n-]c2nc(=O)c(=O)[n-]c1-2	mol10112	Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2
8.67	IUPAC digitized pKa	0	-1	Cn1cc([O-])nc2c(=O)nc[nH+]c1-2,Cn1cc([O-])nc2c(=O)[nH+]cnc1-2,Cn1cc(O)nc2c(=O)ncnc1-2	Cn1cc([O-])nc2c(=O)ncnc1-2	mol10113	Cn1cc(O)nc2c(=O)ncnc1-2
7.02	IUPAC digitized pKa	0	-1	Cn1c(=O)c([O-])nc2nc[nH+]cc21,Cn1c(=O)c([O-])nc2[nH+]cncc21,Cn1c(=O)c(O)nc2ncncc21	Cn1c(=O)c([O-])nc2ncncc21	mol10114	Cn1c(=O)c(O)nc2ncncc21
3.54	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1S	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	mol10115	O=C(O)c1ccccc1S
8.6	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
8.88	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
8.2	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
7.79	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
7.6	Datawarrior	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
7.5999999	OCHEM	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1S	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	mol10115	O=C(O)c1ccccc1S
7.59999990463257	QSARToolbox	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
8.456666667	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	O=C([O-])c1ccccc1[S-]	mol10115	O=C(O)c1ccccc1S
3.45	AttenGpKa training set	0	-1	O=C(O)c1ccccc1S	O=C(O)c1ccccc1[S-],O=C([O-])c1ccccc1S	mol10115	O=C(O)c1ccccc1S
6.32	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
6.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
6.15	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
3.96	Datawarrior	0	-1	O=C(O)c1cccc(S)c1	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
6.3	OCHEM	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
3.96000003814697	QSARToolbox	0	-1	O=C(O)c1cccc(S)c1	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
6.21	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(S)c1,O=C(O)c1cccc([S-])c1	O=C([O-])c1cccc([S-])c1	mol464	O=C(O)c1cccc(S)c1
5.9	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.8	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.86	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.95	Baltruschat ChEMBL	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
7.0	QSARToolbox	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.1	AttenGpKa training set	-1	-2	O=C(O)c1ccc([S-])cc1,O=C([O-])c1ccc(S)cc1	O=C([O-])c1ccc([S-])cc1	mol10116	O=C(O)c1ccc(S)cc1
5.62	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21	Cn1c(=O)[nH]c(=O)c2[n-]c(=O)cnc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)cnc21	mol10117	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21
9.85	IUPAC digitized pKa	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]c(=O)cnc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)cnc21	Cn1c(=O)[n-]c(=O)c2[n-]c(=O)cnc21	mol10117	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21
3.31	IUPAC digitized pKa	0	-1	Cn1c(=O)nc([O-])c2ncc(O)[nH+]c21,Cn1c(=O)nc([O-])c2[nH+]cc(O)nc21,Cn1c(=O)nc(O)c2[nH+]cc([O-])nc21,Cn1c(=O)nc(O)c2ncc(O)nc21,Cn1c(=O)[nH+]c(O)c2ncc([O-])nc21	Cn1c(=O)nc(O)c2ncc([O-])nc21,Cn1c(=O)nc([O-])c2[nH+]cc([O-])nc21,Cn1c(=O)nc([O-])c2ncc(O)nc21	mol8149	Cn1c(=O)nc(O)c2ncc(O)nc21
10.51	IUPAC digitized pKa	1	0	Cn1c(=O)[nH+]c(O)c2[nH+]cc([O-])nc21,Cn1c(=O)[nH+]c(O)c2ncc(O)nc21,Cn1c(=O)nc(O)c2ncc(O)[nH+]c21,Cn1c(=O)nc(O)c2[nH+]cc(O)nc21,Cn1c(=O)nc([O-])c2[nH+]cc(O)[nH+]c21	Cn1c(=O)nc([O-])c2ncc(O)[nH+]c21,Cn1c(=O)nc([O-])c2[nH+]cc(O)nc21,Cn1c(=O)nc(O)c2[nH+]cc([O-])nc21,Cn1c(=O)nc(O)c2ncc(O)nc21,Cn1c(=O)[nH+]c(O)c2ncc([O-])nc21	mol8149	Cn1c(=O)nc(O)c2ncc(O)nc21
3.6	IUPAC digitized pKa	0	-1	Cn1c(O)nc2nc(O)cnc2c1=O,Cn1c(O)[nH+]c2nc([O-])cnc2c1=O,Cn1c([O-])nc2nc(O)c[nH+]c2c1=O,Cn1c(O)nc2nc([O-])c[nH+]c2c1=O,Cn1c([O-])nc2[nH+]c(O)cnc2c1=O	Cn1c([O-])nc2nc([O-])c[nH+]c2c1=O,Cn1c(O)nc2nc([O-])cnc2c1=O,Cn1c([O-])nc2nc(O)cnc2c1=O	mol8150	Cn1c(O)nc2nc(O)cnc2c1=O
10.26	IUPAC digitized pKa	-1	-2	Cn1c([O-])nc2nc([O-])c[nH+]c2c1=O,Cn1c(O)nc2nc([O-])cnc2c1=O,Cn1c([O-])nc2nc(O)cnc2c1=O	Cn1c([O-])nc2nc([O-])cnc2c1=O	mol8150	Cn1c(O)nc2nc(O)cnc2c1=O
4.13	IUPAC digitized pKa	0	-1	Cc1nc2c(O)nc([O-])nc2[nH+]c1O,Cc1nc2c(O)nc(O)nc2nc1O,Cc1[nH+]c2c(O)nc(O)nc2nc1[O-],Cc1nc2c([O-])nc(O)nc2[nH+]c1O,Cc1[nH+]c2c([O-])nc([O-])nc2[nH+]c1O,Cc1[nH+]c2c(O)nc([O-])nc2nc1O,Cc1[nH+]c2c([O-])nc(O)nc2nc1O,Cc1nc2c(O)[nH+]c(O)nc2nc1[O-],Cc1[nH+]c2c([O-])nc(O)[nH+]c2nc1[O-],Cc1nc2c(O)nc(O)[nH+]c2nc1[O-],Cc1nc2c([O-])nc(O)[nH+]c2nc1O	Cc1nc2c([O-])nc([O-])nc2[nH+]c1O,Cc1nc2c([O-])nc(O)[nH+]c2nc1[O-],Cc1nc2c([O-])nc(O)nc2nc1O,Cc1[nH+]c2c([O-])nc([O-])nc2nc1O,Cc1nc2c(O)nc([O-])nc2nc1O,Cc1[nH+]c2c(O)nc([O-])nc2nc1[O-],Cc1[nH+]c2c([O-])nc(O)nc2nc1[O-],Cc1nc2c(O)nc(O)nc2nc1[O-]	mol8236	Cc1nc2c(O)nc(O)nc2nc1O
10.09	IUPAC digitized pKa	-1	-2	Cc1nc2c([O-])nc([O-])nc2[nH+]c1O,Cc1nc2c([O-])nc(O)[nH+]c2nc1[O-],Cc1nc2c([O-])nc(O)nc2nc1O,Cc1[nH+]c2c([O-])nc([O-])nc2nc1O,Cc1nc2c(O)nc([O-])nc2nc1O,Cc1[nH+]c2c(O)nc([O-])nc2nc1[O-],Cc1[nH+]c2c([O-])nc(O)nc2nc1[O-],Cc1nc2c(O)nc(O)nc2nc1[O-]	Cc1nc2c([O-])nc(O)nc2nc1[O-],Cc1[nH+]c2c([O-])nc([O-])nc2nc1[O-],Cc1nc2c(O)nc([O-])nc2nc1[O-],Cc1nc2c([O-])nc([O-])nc2nc1O	mol8236	Cc1nc2c(O)nc(O)nc2nc1O
11.7	IUPAC digitized pKa	-1	-2	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	Cn1c(=O)cnc2c([O-])nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
3.79999995231628	QSARToolbox	0	-1	Cn1c(=O)c[nH+]c2c(O)nc([O-])nc21,Cn1c(=O)c[nH+]c2c([O-])nc(O)nc21,Cn1c(=O)cnc2c([O-])nc(O)[nH+]c21,Cn1c(=O)cnc2c(O)nc(O)nc21	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
12.9799995422363	QSARToolbox	-1	-2	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	Cn1c(=O)cnc2c([O-])nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
3.61999988555908	QSARToolbox	0	-1	Cn1c(=O)c[nH+]c2c(O)nc([O-])nc21,Cn1c(=O)c[nH+]c2c([O-])nc(O)nc21,Cn1c(=O)cnc2c([O-])nc(O)[nH+]c21,Cn1c(=O)cnc2c(O)nc(O)nc21	Cn1c(=O)cnc2c([O-])nc(O)nc21,Cn1c(=O)c[nH+]c2c([O-])nc([O-])nc21,Cn1c(=O)cnc2c(O)nc([O-])nc21	mol8151	Cn1c(=O)cnc2c(O)nc(O)nc21
1.55	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)cc([N+](=O)[O-])c1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
3.55	IUPAC digitized pKa	0	-1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
3.68	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
3.49	IUPAC digitized pKa	1	0	Cn1c(=[OH+])[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=[OH+])[nH]c21,Cn1c(=O)[nH]c(=[OH+])c2[nH]c(=O)c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2[nH]c(=[OH+])c(=O)[nH]c21	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21	mol10121	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21
9.6	IUPAC digitized pKa	-1	-2	Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[n-]c21,Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(=O)[nH]c21	Cn1c(=O)[n-]c(=O)c2[n-]c(=O)c(=O)[nH]c21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(=O)[n-]c21,Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(=O)[n-]c21	mol10121	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21
4.02	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O	Cn1c(=O)[n-]c2[nH]c(=O)c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[n-]c2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(=O)[nH]c2c1=O	mol10122	Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O
9.57	IUPAC digitized pKa	-2	-3	Cn1c(=O)[n-]c2[nH]c(=O)c(=O)[n-]c2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2[n-]c(=O)c(=O)[nH]c2c1=O	Cn1c(=O)[n-]c2[n-]c(=O)c(=O)[n-]c2c1=O	mol10122	Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O
4.36	IUPAC digitized pKa	0	-1	Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21	Cn1c(=O)c(=O)[nH]c2c(=O)[n-]c(=O)[nH]c21,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[n-]c21,Cn1c(=O)c(=O)[n-]c2c(=O)[nH]c(=O)[nH]c21	mol10123	Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21
9.65	IUPAC digitized pKa	-2	-3	Cn1c(=O)c(=O)[n-]c2c(=O)[n-]c(=O)[nH]c21,Cn1c(=O)c(=O)[n-]c2c(=O)[nH]c(=O)[n-]c21,Cn1c(=O)c(=O)[nH]c2c(=O)[n-]c(=O)[n-]c21	Cn1c(=O)c(=O)[n-]c2c(=O)[n-]c(=O)[n-]c21	mol10123	Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21
4.16	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
4.09	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
4.05	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
4.01	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
3.95	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
4.24	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([S@@](=O)[O-])c1,O=C([O-])c1cccc([S@@](=O)O)c1	O=C([O-])c1cccc([S@@](=O)[O-])c1	mol10124	O=C(O)c1cccc(S(=O)O)c1
4.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.14	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.11	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.0	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
3.86	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.27	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([S@@](=O)O)cc1,O=C(O)c1ccc([S@@](=O)[O-])cc1	O=C([O-])c1ccc([S@@](=O)[O-])cc1	mol10125	O=C(O)c1ccc(S(=O)O)cc1
4.7	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.31	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.4	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.2	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.40000009536743	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.34000015258789	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.453333333	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.231	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.23	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.31	OCHEM	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.23000001907349	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.23099994659424	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.06	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol740	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
3.65	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.12	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
3.72000002861023	QSARToolbox	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.1100001335144	QSARToolbox	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.03	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(S(=O)(=O)O)cc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1	mol10127	O=C(O)c1ccc(S(=O)(=O)O)cc1
4.68	IUPAC digitized pKa	-1	-2	O=c1ccc(S(=O)(=O)[O-])ccc1O,O=c1ccc(S(=O)(=O)O)ccc1[O-]	O=c1ccc(S(=O)(=O)[O-])ccc1[O-]	mol10128	O=c1ccc(S(=O)(=O)O)ccc1O
4.92	IUPAC digitized pKa	-1	-2	O=c1ccc(S(=O)(=O)[O-])ccc1O,O=c1ccc(S(=O)(=O)O)ccc1[O-]	O=c1ccc(S(=O)(=O)[O-])ccc1[O-]	mol10128	O=c1ccc(S(=O)(=O)O)ccc1O
2.48	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.97	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.62	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.95	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.5	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.7	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.67	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.67	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.36	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.59	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.3	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.41	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.47	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.0	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.96	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.23	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.49000000953674	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.7399997711182	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.67000007629395	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.8999996185303	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.5699996948242	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.9300000667572	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.6000003814697	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.6800000667572	QSARToolbox	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
11.4200000762939	QSARToolbox	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
2.46	AttenGpKa training set	-1	-2	O=C(O)c1cc(S(=O)(=O)O)ccc1[O-],O=C(O)c1cc(S(=O)(=O)[O-])ccc1O,O=C([O-])c1cc(S(=O)(=O)O)ccc1O	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
12.01	AttenGpKa training set	-2	-3	O=C([O-])c1cc(S(=O)(=O)O)ccc1[O-],O=C([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-]	O=C([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol10129	O=C(O)c1cc(S(=O)(=O)O)ccc1O
9.18	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
10.98	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
10.24	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
10.33	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
10.2399997711182	QSARToolbox	0	-1	S=c1[nH]c2ccccc2[nH]1	S=c1[n-]c2ccccc2[nH]1	mol10130	S=c1[nH]c2ccccc2[nH]1
7.02	IUPAC digitized pKa	0	-1	Cc1cnc2c(=S)nc[nH]c2n1	Cc1cnc2c(=S)nc[n-]c2n1	mol10131	Cc1cnc2c(=S)nc[nH]c2n1
2.8	IUPAC digitized pKa	0	-1	S=c1nn[nH]n1-c1ccccc1	S=c1nn[n-]n1-c1ccccc1	mol10132	S=c1nn[nH]n1-c1ccccc1
9.706	IUPAC digitized pKa	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.6	Datawarrior	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.71	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
8.74	OCHEM	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.6000004	OCHEM	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.63	OCHEM	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.71000003814697	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.60000038146973	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.55000019073486	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O	Cc1cc(Cl)ccc1[O-]	mol1944	Cc1cc(Cl)ccc1O
9.549	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.86	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.776	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.696	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.621	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.489	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.429	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.372	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.318	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.27	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.218	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.173	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.4	Datawarrior	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.55	OCHEM	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.3999996	OCHEM	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.49	OCHEM	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.55000019073486	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.39999961853027	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.43000030517578	QSARToolbox	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
9.52	AttenGpKa training set	0	-1	Cc1cc(O)ccc1Cl	Cc1cc([O-])ccc1Cl	mol2322	Cc1cc(O)ccc1Cl
8.93	IUPAC digitized pKa	0	-1	ON=Cc1ccc(O)cc1,[O-]c1ccc(C=[NH+]O)cc1	[O-]N=Cc1ccc(O)cc1,[O-]c1ccc(C=NO)cc1	mol10137	ON=Cc1ccc(O)cc1
8.7799997	OCHEM	0	-1	ON=Cc1ccc(O)cc1,[O-]c1ccc(C=[NH+]O)cc1	[O-]N=Cc1ccc(O)cc1,[O-]c1ccc(C=NO)cc1	mol10137	ON=Cc1ccc(O)cc1
8.64999961853027	QSARToolbox	0	-1	ON=Cc1ccc(O)cc1,[O-]c1ccc(C=[NH+]O)cc1	[O-]N=Cc1ccc(O)cc1,[O-]c1ccc(C=NO)cc1	mol10137	ON=Cc1ccc(O)cc1
8.89	IUPAC digitized pKa	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.61	Datawarrior	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
6.49	Organic Oxygen Acids and Nitrogen Bases	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.36	OCHEM	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.37	OCHEM	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.6099997	OCHEM	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.36999988555908	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.65999984741211	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
7.94999980926514	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
8.89000034332275	QSARToolbox	0	-1	NC(=O)c1ccccc1O	NC(=O)c1ccccc1[O-]	mol10138	NC(=O)c1ccccc1O
9.3	IUPAC digitized pKa	0	-1	NC(=O)c1cccc(O)c1	NC(=O)c1cccc([O-])c1	mol10139	NC(=O)c1cccc(O)c1
8.56	IUPAC digitized pKa	0	-1	NC(=O)c1ccc(O)cc1	NC(=O)c1ccc([O-])cc1	mol10140	NC(=O)c1ccc(O)cc1
8.445	AttenGpKa training set	0	-1	NC(=O)c1ccc(O)cc1	NC(=O)c1ccc([O-])cc1	mol10140	NC(=O)c1ccc(O)cc1
6.95	IUPAC digitized pKa	0	-1	CC1=CC(=O)C=CC1=NO	CC1=CC(=O)C=CC1=N[O-]	mol10141	CC1=CC(=O)C=CC1=NO
6.9	IUPAC digitized pKa	0	-1	CC1=CC(=NO)C=CC1=O	CC1=CC(=N[O-])C=CC1=O	mol10142	CC1=CC(=NO)C=CC1=O
10.08	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.88	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.04	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.68	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.0	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.63	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
9.92	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.51	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
9.85	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.45	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
2.34	IUPAC digitized pKa	1	0	[O-]N=Cc1cccc(C=[NH+]O)[nH+]1,ON=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)[nH+]1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	mol10143	ON=Cc1cccc(C=NO)n1
9.7	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
10.7	IUPAC digitized pKa	0	-1	[O-]N=Cc1cccc(C=NO)[nH+]1,[O-]N=Cc1cccc(C=[NH+]O)n1,ON=Cc1cccc(C=NO)n1	[O-]N=Cc1cccc(C=NO)n1,[O-]N=Cc1cccc(C=N[O-])[nH+]1	mol10143	ON=Cc1cccc(C=NO)n1
7.98	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O	Cc1nc2c(=O)nc(N)[n-]c2[nH]c1=O,Cc1nc2c(=O)nc(N)[nH]c2[n-]c1=O	mol10144	Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O
10.15	IUPAC digitized pKa	-1	-2	Cc1nc2c(=O)nc(N)[n-]c2[nH]c1=O,Cc1nc2c(=O)nc(N)[nH]c2[n-]c1=O	Cc1nc2c(=O)nc(N)[n-]c2[n-]c1=O	mol10144	Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O
8.1	IUPAC digitized pKa	0	-1	Cn1c(=O)cnc2c(=O)nc(N)[nH]c21	Cn1c(=O)cnc2c(=O)nc(N)[n-]c21	mol10145	Cn1c(=O)cnc2c(=O)nc(N)[nH]c21
7.45	IUPAC digitized pKa	0	-1	Cn1c(N)nc2[nH]c(=O)cnc2c1=O	Cn1c(N)nc2[n-]c(=O)cnc2c1=O	mol10146	Cn1c(N)nc2[nH]c(=O)cnc2c1=O
8.81	IUPAC digitized pKa	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.69	IUPAC digitized pKa	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.57	IUPAC digitized pKa	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.62	Datawarrior	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.6199999	OCHEM	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
8.6899995803833	QSARToolbox	0	-1	COc1ccc(O)c(Br)c1	COc1ccc([O-])c(Br)c1	mol10147	COc1ccc(O)c(Br)c1
9.3	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
9.16	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
9.02	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
9.09	Datawarrior	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
9.0900002	OCHEM	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
9.15999984741211	QSARToolbox	0	-1	COc1ccc(O)cc1Br	COc1ccc([O-])cc1Br	mol10148	COc1ccc(O)cc1Br
6.592	IUPAC digitized pKa	0	-1	COc1ccc(O)c(N=O)c1	COc1ccc([O-])c(N=O)c1	mol10152	COc1ccc(O)c(N=O)c1
8.592	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
8.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
8.64	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
8.59000015258789	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1O	Cc1ccc([N+](=O)[O-])cc1[O-]	mol741	Cc1ccc([N+](=O)[O-])cc1O
7.409	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.25	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.671	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.596	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.525	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.466	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.354	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.303	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.257	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.215	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.176	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.133	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.099	IUPAC digitized pKa	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.33	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.45	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.4	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.40999984741211	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.32000017166138	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(O)c1	Cc1ccc([N+](=O)[O-])c([O-])c1	mol2013	Cc1ccc([N+](=O)[O-])c(O)c1
7.597	IUPAC digitized pKa	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.4	IUPAC digitized pKa	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.6	OCHEM	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.4000001	OCHEM	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.55	OCHEM	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.4985	OCHEM	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.59999990463257	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.40000009536743	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
7.59700012207031	QSARToolbox	0	-1	Cc1ccc(O)c([N+](=O)[O-])c1	Cc1ccc([O-])c([N+](=O)[O-])c1	mol742	Cc1ccc(O)c([N+](=O)[O-])c1
8.622	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
8.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
8.61999988555908	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
9.55000019073486	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
9.71000003814697	QSARToolbox	0	-1	Cc1ccc(O)cc1[N+](=O)[O-]	Cc1ccc([O-])cc1[N+](=O)[O-]	mol10153	Cc1ccc(O)cc1[N+](=O)[O-]
2.48	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1[N+](=O)[O-]	NNC(=O)c1ccccc1[N+](=O)[O-]	mol10155	NNC(=O)c1ccccc1[N+](=O)[O-]
11.34	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccc1[N+](=O)[O-]	N[N-]C(=O)c1ccccc1[N+](=O)[O-]	mol10155	NNC(=O)c1ccccc1[N+](=O)[O-]
2.73	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1cccc([N+](=O)[O-])c1	NNC(=O)c1cccc([N+](=O)[O-])c1	mol10156	NNC(=O)c1cccc([N+](=O)[O-])c1
11.36	IUPAC digitized pKa	0	-1	NNC(=O)c1cccc([N+](=O)[O-])c1	N[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol10156	NNC(=O)c1cccc([N+](=O)[O-])c1
2.69	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccc([N+](=O)[O-])cc1	NNC(=O)c1ccc([N+](=O)[O-])cc1	mol10157	NNC(=O)c1ccc([N+](=O)[O-])cc1
11.26	IUPAC digitized pKa	0	-1	NNC(=O)c1ccc([N+](=O)[O-])cc1	N[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol10157	NNC(=O)c1ccc([N+](=O)[O-])cc1
11.28	AttenGpKa training set	0	-1	NNC(=O)c1ccc([N+](=O)[O-])cc1	N[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol10157	NNC(=O)c1ccc([N+](=O)[O-])cc1
7.95	IUPAC digitized pKa	0	-1	Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21	Cn1c(=O)c(=O)[n-]c2c(=O)nc(N)[nH]c21,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[n-]c21	mol10158	Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21
10.2	IUPAC digitized pKa	-1	-2	Cn1c(=O)c(=O)[n-]c2c(=O)nc(N)[nH]c21,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[n-]c21	Cn1c(=O)c(=O)[n-]c2c(=O)nc(N)[n-]c21	mol10158	Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21
7.6	IUPAC digitized pKa	0	-1	Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O	Cn1c(N)nc2[n-]c(=O)c(=O)[nH]c2c1=O,Cn1c(N)nc2[nH]c(=O)c(=O)[n-]c2c1=O	mol10159	Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O
10.95	IUPAC digitized pKa	-1	-2	Cn1c(N)nc2[n-]c(=O)c(=O)[nH]c2c1=O,Cn1c(N)nc2[nH]c(=O)c(=O)[n-]c2c1=O	Cn1c(N)nc2[n-]c(=O)c(=O)[n-]c2c1=O	mol10159	Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O
7.83	IUPAC digitized pKa	0	-1	COc1c(O)cccc1[N+](=O)[O-]	COc1c([O-])cccc1[N+](=O)[O-]	mol10160	COc1c(O)cccc1[N+](=O)[O-]
6.63	IUPAC digitized pKa	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
6.83	Datawarrior	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
6.8299999	OCHEM	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
6.82999992370606	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])ccc1O	COc1cc([N+](=O)[O-])ccc1[O-]	mol10161	COc1cc([N+](=O)[O-])ccc1O
8.0	IUPAC digitized pKa	0	-1	COc1ccc([N+](=O)[O-])cc1O	COc1ccc([N+](=O)[O-])cc1[O-]	mol10162	COc1ccc([N+](=O)[O-])cc1O
6.84	IUPAC digitized pKa	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.74	Datawarrior	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.7399998	OCHEM	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.73999977111816	QSARToolbox	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.84000015258789	QSARToolbox	0	-1	COc1cccc([N+](=O)[O-])c1O	COc1cccc([N+](=O)[O-])c1[O-]	mol10163	COc1cccc([N+](=O)[O-])c1O
6.1	IUPAC digitized pKa	0	-1	COc1cc(O)ccc1[N+](=O)[O-]	COc1cc([O-])ccc1[N+](=O)[O-]	mol10164	COc1cc(O)ccc1[N+](=O)[O-]
6.09999990463257	QSARToolbox	0	-1	COc1cc(O)ccc1[N+](=O)[O-]	COc1cc([O-])ccc1[N+](=O)[O-]	mol10164	COc1cc(O)ccc1[N+](=O)[O-]
7.09	IUPAC digitized pKa	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
6.54	IUPAC digitized pKa	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
6.815	OCHEM	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
7.90000009536743	QSARToolbox	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
6.53999996185303	QSARToolbox	0	-1	COc1ccc([N+](=O)[O-])c(O)c1	COc1ccc([N+](=O)[O-])c([O-])c1	mol10165	COc1ccc([N+](=O)[O-])c(O)c1
7.31	IUPAC digitized pKa	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.54	IUPAC digitized pKa	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.47	IUPAC digitized pKa	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.4	IUPAC digitized pKa	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.39	Datawarrior	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.3899999	OCHEM	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.33	Hunt	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.30999994277954	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.40000009536743	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
7.46999979019165	QSARToolbox	0	-1	COc1ccc(O)c([N+](=O)[O-])c1	COc1ccc([O-])c([N+](=O)[O-])c1	mol2331	COc1ccc(O)c([N+](=O)[O-])c1
8.8	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
8.68	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
8.6800003	OCHEM	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
8.68000030517578	QSARToolbox	0	-1	COc1ccc(O)cc1[N+](=O)[O-]	COc1ccc([O-])cc1[N+](=O)[O-]	mol10166	COc1ccc(O)cc1[N+](=O)[O-]
4.4	IUPAC digitized pKa	0	-1	COc1cc[n+]([O-])c(C(=O)O)c1,COc1cc[n+](O)c(C(=O)[O-])c1	COc1cc[n+]([O-])c(C(=O)[O-])c1	mol10167	COc1cc[n+]([O-])c(C(=O)O)c1
4.15000009536743	QSARToolbox	0	-1	COc1cc[n+]([O-])c(C(=O)O)c1,COc1cc[n+](O)c(C(=O)[O-])c1	COc1cc[n+]([O-])c(C(=O)[O-])c1	mol10167	COc1cc[n+]([O-])c(C(=O)O)c1
3.69	AttenGpKa training set	0	-1	COc1cc[n+]([O-])c(C(=O)O)c1,COc1cc[n+](O)c(C(=O)[O-])c1	COc1cc[n+]([O-])c(C(=O)[O-])c1	mol10167	COc1cc[n+]([O-])c(C(=O)O)c1
1.32	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1P(O)O	O=C([O-])c1ccccc1P(O)O	mol10169	O=C(O)c1ccccc1P(O)O
4.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1P(O)O	""	mol10169	O=C(O)c1ccccc1P(O)O
1.35	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.87	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.74	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.73	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.51	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.69	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.61	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.6	IUPAC digitized pKa	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.45	IUPAC digitized pKa	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.73000001907349	QSARToolbox	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
1.35000002384186	QSARToolbox	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.51000022888184	QSARToolbox	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
6.11	AttenGpKa training set	-2	-3	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
3.605	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])[O-],O=C([O-])c1ccccc1OP(=O)([O-])O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
0.95	AttenGpKa training set	0	-1	O=C(O)c1ccccc1OP(=O)(O)O	O=C(O)c1ccccc1OP(=O)([O-])O,O=C([O-])c1ccccc1OP(=O)(O)O	mol10170	O=C(O)c1ccccc1OP(=O)(O)O
0.85	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(OP(=O)(O)O)c1	O=C(O)c1cccc(OP(=O)([O-])O)c1,O=C([O-])c1cccc(OP(=O)(O)O)c1	mol10171	O=C(O)c1cccc(OP(=O)(O)O)c1
3.91	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc(OP(=O)([O-])O)c1,O=C([O-])c1cccc(OP(=O)(O)O)c1	O=C(O)c1cccc(OP(=O)([O-])[O-])c1,O=C([O-])c1cccc(OP(=O)([O-])O)c1	mol10171	O=C(O)c1cccc(OP(=O)(O)O)c1
5.9	IUPAC digitized pKa	-2	-3	O=C(O)c1cccc(OP(=O)([O-])[O-])c1,O=C([O-])c1cccc(OP(=O)([O-])O)c1	O=C([O-])c1cccc(OP(=O)([O-])[O-])c1	mol10171	O=C(O)c1cccc(OP(=O)(O)O)c1
0.850000023841858	QSARToolbox	0	-1	O=C(O)c1cccc(OP(=O)(O)O)c1	O=C(O)c1cccc(OP(=O)([O-])O)c1,O=C([O-])c1cccc(OP(=O)(O)O)c1	mol10171	O=C(O)c1cccc(OP(=O)(O)O)c1
0.88	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(OP(=O)(O)O)cc1	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
4.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
5.9	IUPAC digitized pKa	-2	-3	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	O=C([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
4.05	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
6.15	AttenGpKa training set	-2	-3	O=C(O)c1ccc(OP(=O)([O-])[O-])cc1,O=C([O-])c1ccc(OP(=O)([O-])O)cc1	O=C([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
1.01	AttenGpKa training set	0	-1	O=C(O)c1ccc(OP(=O)(O)O)cc1	O=C([O-])c1ccc(OP(=O)(O)O)cc1,O=C(O)c1ccc(OP(=O)([O-])O)cc1	mol10172	O=C(O)c1ccc(OP(=O)(O)O)cc1
12.8	IUPAC digitized pKa	0	-1	NC(=S)c1ccccc1	[NH-]C(=S)c1ccccc1	mol10173	NC(=S)c1ccccc1
-3.2	Datawarrior	1	0	NC(=[SH+])c1ccccc1	NC(=S)c1ccccc1	mol10173	NC(=S)c1ccccc1
1.15	IUPAC digitized pKa	1	0	CCc1n[nH]c2nc(N)[nH+]c(=O)c-2n1,CCc1nc2c(=O)nc(N)nc-2[nH][nH+]1,CCc1n[nH]c2nc(N)nc(=O)c-2[nH+]1,CCc1n[nH]c2nc([NH3+])nc(=O)c-2n1,CCc1n[nH]c2[nH+]c(N)nc(=O)c-2n1	CCc1n[nH]c2nc(N)nc(=O)c-2n1	mol10174	CCc1n[nH]c2nc(N)nc(=O)c-2n1
7.0	IUPAC digitized pKa	0	-1	CCc1n[nH]c2nc(N)nc(=O)c-2n1	CCc1n[n-]c2nc(N)nc(=O)c-2n1	mol10174	CCc1n[nH]c2nc(N)nc(=O)c-2n1
6.385	IUPAC digitized pKa	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.39	Datawarrior	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.3899999	OCHEM	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.4	OCHEM	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.3899998664856	QSARToolbox	0	-1	COc1cccc(S)c1	COc1cccc([S-])c1	mol1946	COc1cccc(S)c1
6.775	IUPAC digitized pKa	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.76	Datawarrior	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.7600002	OCHEM	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.77	OCHEM	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.8	OCHEM	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
6.78	AttenGpKa training set	0	-1	COc1ccc(S)cc1	COc1ccc([S-])cc1	mol469	COc1ccc(S)cc1
9.42	IUPAC digitized pKa	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.47	Datawarrior	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.53	OCHEM	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.4700003	OCHEM	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.42000007629395	QSARToolbox	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.52999973297119	QSARToolbox	0	-1	CSc1cccc(O)c1	CSc1cccc([O-])c1	mol1865	CSc1cccc(O)c1
9.47	IUPAC digitized pKa	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.53	IUPAC digitized pKa	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.5	Datawarrior	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.52999973297119	QSARToolbox	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.47000026702881	QSARToolbox	0	-1	CSc1ccc(O)cc1	CSc1ccc([O-])cc1	mol2255	CSc1ccc(O)cc1
9.11	IUPAC digitized pKa	0	-1	NC(=O)c1cc(N)ccc1O,NC(=O)c1cc([NH3+])ccc1[O-]	NC(=O)c1cc(N)ccc1[O-]	mol10176	NC(=O)c1cc(N)ccc1O
9.0	IUPAC digitized pKa	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
9.17000007629395	QSARToolbox	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
9.17	AttenGpKa training set	0	-1	Nc1ccccc1C(=O)NO,[NH3+]c1ccccc1C(=O)N[O-]	Nc1ccccc1C(=O)N[O-]	mol10177	Nc1ccccc1C(=O)NO
9.42	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
9.32	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
9.30000019073486	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
9.3	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)N[O-])cc1,Nc1ccc(C(=O)NO)cc1	Nc1ccc(C(=O)N[O-])cc1	mol10178	Nc1ccc(C(=O)NO)cc1
9.2	IUPAC digitized pKa	0	-1	CON=C1C=CC(=NO)C=C1,CO[NH+]=C1C=CC(=N[O-])C=C1	CON=C1C=CC(=N[O-])C=C1	mol10179	CON=C1C=CC(=NO)C=C1
6.2	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C	Cc1nc2c(=O)[nH]c(=O)[n-]c2n1C,Cc1nc2c(=O)[n-]c(=O)[nH]c2n1C	mol10183	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C
6.1999998	OCHEM	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C	Cc1nc2c(=O)[nH]c(=O)[n-]c2n1C,Cc1nc2c(=O)[n-]c(=O)[nH]c2n1C	mol10183	Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C
6.14	IUPAC digitized pKa	0	-1	CCn1cnc2c(=O)[nH]c(=O)[nH]c21	CCn1cnc2c(=O)[nH]c(=O)[n-]c21,CCn1cnc2c(=O)[n-]c(=O)[nH]c21	mol10184	CCn1cnc2c(=O)[nH]c(=O)[nH]c21
9.26	IUPAC digitized pKa	0	-1	Cn1c(=O)c2cn[nH]c2n(C)c1=O	Cn1c(=O)c2cn[n-]c2n(C)c1=O	mol10185	Cn1c(=O)c2cn[nH]c2n(C)c1=O
9.2600002	OCHEM	0	-1	Cn1c(=O)c2cn[nH]c2n(C)c1=O	Cn1c(=O)c2cn[n-]c2n(C)c1=O	mol10185	Cn1c(=O)c2cn[nH]c2n(C)c1=O
2.8	IUPAC digitized pKa	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.99	IUPAC digitized pKa	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.82	Datawarrior	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.7	OCHEM	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.8200001	OCHEM	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.99000000953674	QSARToolbox	0	-1	Cc1ccc([S@@](=O)O)cc1	Cc1ccc([S@@](=O)[O-])cc1	mol10186	Cc1ccc(S(=O)O)cc1
1.45	IUPAC digitized pKa	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
1.86	Datawarrior	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
1.45000004768372	QSARToolbox	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
2.27999997138977	QSARToolbox	0	-1	O=[S@](O)Cc1ccccc1	O=[S@]([O-])Cc1ccccc1	mol1884	O=[S@](O)Cc1ccccc1
8.75	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
8.79	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
8.71	AttenGpKa training set	0	-1	C[S@@+]([O-])c1cccc(O)c1	C[S@@+]([O-])c1cccc([O-])c1	mol10188	C[S+]([O-])c1cccc(O)c1
8.28	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.43	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.2799997	OCHEM	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.27999973297119	QSARToolbox	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
8.25	AttenGpKa training set	0	-1	C[S@@+]([O-])c1ccc(O)cc1	C[S@@+]([O-])c1ccc([O-])cc1	mol10189	C[S+]([O-])c1ccc(O)cc1
3.7	IUPAC digitized pKa	0	-1	CCc1ccc(C(=O)O)s1	CCc1ccc(C(=O)[O-])s1	mol10190	CCc1ccc(C(=O)O)s1
4.78	IUPAC digitized pKa	0	-1	C=CCc1c(O)[nH]c(=O)[nH]c1=O	C=CCc1c(O)[n-]c(=O)[nH]c1=O,C=CCc1c([O-])[nH]c(=O)[nH]c1=O,C=CCc1c(O)[nH]c(=O)[n-]c1=O	mol10192	C=CCc1c(O)[nH]c(=O)[nH]c1=O
6.01	IUPAC digitized pKa	0	-1	CNC(=O)c1nc(C=O)c(N)[nH]c1=O	CNC(=O)c1nc(C=O)c(N)[n-]c1=O	mol10193	CNC(=O)c1nc(C=O)c(N)[nH]c1=O
5.93	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1	O=c1[n-]c2c(ncn2CCO)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn(CCO)c2[nH]1	mol10194	O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1
5.75	IUPAC digitized pKa	0	-1	Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2[nH]c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2[n-]c(=O)[nH]c2n(C)c1=O	mol10195	Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O
5.5	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O	Cn1c(=O)[nH]c2[n-]c(=O)n(C)c2c1=O,Cn1c(=O)[n-]c2[nH]c(=O)n(C)c2c1=O	mol10196	Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O
10.6	IUPAC digitized pKa	-1	-2	Cn1c(=O)[nH]c2[n-]c(=O)n(C)c2c1=O,Cn1c(=O)[n-]c2[nH]c(=O)n(C)c2c1=O	Cn1c(=O)[n-]c2[n-]c(=O)n(C)c2c1=O	mol10196	Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O
5.5	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C	Cn1c(=O)[nH]c(=O)c2c1[n-]c(=O)n2C,Cn1c(=O)[n-]c(=O)c2c1[nH]c(=O)n2C	mol10197	Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C
2.72	IUPAC digitized pKa	0	-1	COc1ccc([S@](=O)O)cc1	COc1ccc([S@](=O)[O-])cc1	mol10198	COc1ccc(S(=O)O)cc1
1.70000004768372	QSARToolbox	0	-1	COc1ccc([S@](=O)O)cc1	COc1ccc([S@](=O)[O-])cc1	mol10198	COc1ccc(S(=O)O)cc1
-1.34	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)O)cc1	Cc1ccc(S(=O)(=O)[O-])cc1	mol10199	Cc1ccc(S(=O)(=O)O)cc1
12.62	IUPAC digitized pKa	0	-1	Cc1cccc(C(N)=S)n1	Cc1cccc(C([NH-])=S)n1	mol10202	Cc1cccc(C(N)=S)n1
12.75	IUPAC digitized pKa	0	-1	Cc1cccc(C(N)=S)n1	Cc1cccc(C([NH-])=S)n1	mol10202	Cc1cccc(C(N)=S)n1
-1.03	IUPAC digitized pKa	2	1	CSc1ncc2[nH]c(C)[nH+]c2[nH+]1,CSc1nc2[nH+]c(C)[nH]c2c[nH+]1,CSc1[nH+]cc2[nH]c(C)nc2[nH+]1	CSc1ncc2[nH]c(C)nc2[nH+]1,CSc1ncc2[nH]c(C)[nH+]c2n1,CSc1nc2nc(C)[nH]c2c[nH+]1	mol10203	CSc1ncc2[nH]c(C)nc2n1
2.83	IUPAC digitized pKa	1	0	CSc1ncc2[nH]c(C)nc2[nH+]1,CSc1ncc2[nH]c(C)[nH+]c2n1,CSc1nc2nc(C)[nH]c2c[nH+]1	CSc1ncc2[nH]c(C)nc2n1	mol10203	CSc1ncc2[nH]c(C)nc2n1
9.58	IUPAC digitized pKa	0	-1	CSc1ncc2[nH]c(C)nc2n1	CSc1ncc2[n-]c(C)nc2n1	mol10203	CSc1ncc2[nH]c(C)nc2n1
8.89	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
8.8900003	OCHEM	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
8.89000034332275	QSARToolbox	1	0	[NH3+]Cc1ccccc1O	NCc1ccccc1O,[NH3+]Cc1ccccc1[O-]	mol10204	NCc1ccccc1O
9.06	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
9.0600004	OCHEM	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
9.0600004196167	QSARToolbox	1	0	[NH3+]Cc1cccc(O)c1	NCc1cccc(O)c1,[NH3+]Cc1cccc([O-])c1	mol10205	NCc1cccc(O)c1
9.14	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
9.1400003	OCHEM	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
9.14000034332275	QSARToolbox	1	0	[NH3+]Cc1ccc(O)cc1	NCc1ccc(O)cc1,[NH3+]Cc1ccc([O-])cc1	mol10206	NCc1ccc(O)cc1
12.11	IUPAC digitized pKa	0	-1	CN([O-])[NH+]=Nc1ccccc1,CN(O)N=Nc1ccccc1,CN([O-])N=[NH+]c1ccccc1	CN([O-])N=Nc1ccccc1	mol10208	CN(O)N=Nc1ccccc1
8.3	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
8.3000002	OCHEM	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
8.30000019073486	QSARToolbox	1	0	[NH3+]Cc1cccc(O)c1O	[NH3+]Cc1cccc([O-])c1O,NCc1cccc(O)c1O,[NH3+]Cc1cccc(O)c1[O-]	mol10210	NCc1cccc(O)c1O
8.6	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(O)c(O)c1	[NH3+]Cc1ccc(O)c([O-])c1,NCc1ccc(O)c(O)c1,[NH3+]Cc1ccc([O-])c(O)c1	mol10211	NCc1ccc(O)c(O)c1
8.6000004	OCHEM	1	0	[NH3+]Cc1ccc(O)c(O)c1	[NH3+]Cc1ccc(O)c([O-])c1,NCc1ccc(O)c(O)c1,[NH3+]Cc1ccc([O-])c(O)c1	mol10211	NCc1ccc(O)c(O)c1
8.60000038146973	QSARToolbox	1	0	[NH3+]Cc1ccc(O)c(O)c1	[NH3+]Cc1ccc(O)c([O-])c1,NCc1ccc(O)c(O)c1,[NH3+]Cc1ccc([O-])c(O)c1	mol10211	NCc1ccc(O)c(O)c1
10.2	IUPAC digitized pKa	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
10.07	IUPAC digitized pKa	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
9.94	IUPAC digitized pKa	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
10.0	Datawarrior	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
9.9399995803833	QSARToolbox	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
10.0699996948242	QSARToolbox	0	-1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	COc1ccc([O-])c(N)c1	mol10212	COc1ccc(O)c(N)c1
1.70000004768372	QSARToolbox	1	0	COc1ccc(O)c([NH3+])c1	COc1ccc([O-])c([NH3+])c1,COc1ccc(O)c(N)c1	mol10212	COc1ccc(O)c(N)c1
1.83	IUPAC digitized pKa	0	-1	Cc1ccc(P(O)O)cc1	""	mol10213	Cc1ccc(P(O)O)cc1
7.84	IUPAC digitized pKa	0	-1	NC(=O)C(C(N)=O)[C@@H]1NC(=O)Nc2nn[nH]c21	NC(=O)C(C(N)=O)[C@@H]1NC(=O)Nc2nn[n-]c21	mol10215	NC(=O)C(C(N)=O)C1NC(=O)Nc2nn[nH]c21
1.8	IUPAC digitized pKa	0	-1	O=P(O)(O)Cc1ccccc1	O=P([O-])(O)Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
7.4	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
2.3	IUPAC digitized pKa	0	-1	O=P(O)(O)Cc1ccccc1	O=P([O-])(O)Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
7.55	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
7.7	OCHEM	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
7.55000019073486	QSARToolbox	-1	-2	O=P([O-])(O)Cc1ccccc1	O=P([O-])([O-])Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
2.29999995231628	QSARToolbox	0	-1	O=P(O)(O)Cc1ccccc1	O=P([O-])(O)Cc1ccccc1	mol10216	O=P(O)(O)Cc1ccccc1
1.39	IUPAC digitized pKa	0	-1	C[P@@](=O)(O)Oc1ccccc1	C[P@@](=O)([O-])Oc1ccccc1	mol10217	CP(=O)(O)Oc1ccccc1
1.47	IUPAC digitized pKa	0	-1	C[P@@](=O)(O)Oc1ccccc1	C[P@@](=O)([O-])Oc1ccccc1	mol10217	CP(=O)(O)Oc1ccccc1
4.43	IUPAC digitized pKa	0	-1	O=[As](O)(O)Cc1ccccc1	O=[As]([O-])(O)Cc1ccccc1	mol10218	O=[As](O)(O)Cc1ccccc1
7.51	IUPAC digitized pKa	-1	-2	O=[As]([O-])(O)Cc1ccccc1	O=[As]([O-])([O-])Cc1ccccc1	mol10218	O=[As](O)(O)Cc1ccccc1
3.80999994277954	QSARToolbox	0	-1	O=[As](O)(O)Cc1ccccc1	O=[As]([O-])(O)Cc1ccccc1	mol10218	O=[As](O)(O)Cc1ccccc1
1.59	IUPAC digitized pKa	0	-1	O=P(O)(O)OCc1ccccc1	O=P([O-])(O)OCc1ccccc1	mol10220	O=P(O)(O)OCc1ccccc1
6.12	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCc1ccccc1	O=P([O-])([O-])OCc1ccccc1	mol10220	O=P(O)(O)OCc1ccccc1
1.37	IUPAC digitized pKa	0	-1	O=P(O)(O)COc1ccccc1	O=P([O-])(O)COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
6.84	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccccc1	O=P([O-])([O-])COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
6.82	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccccc1	O=P([O-])([O-])COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
1.38	IUPAC digitized pKa	0	-1	O=P(O)(O)COc1ccccc1	O=P([O-])(O)COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
6.75	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccccc1	O=P([O-])([O-])COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
1.37000000476837	QSARToolbox	0	-1	O=P(O)(O)COc1ccccc1	O=P([O-])(O)COc1ccccc1	mol10221	O=P(O)(O)COc1ccccc1
3.9	IUPAC digitized pKa	0	-1	Cc1cc(C)n(CC(=O)[O-])[nH+]1,Cc1cc(C)n(CC(=O)O)n1	Cc1cc(C)n(CC(=O)[O-])n1	mol10223	Cc1cc(C)n(CC(=O)O)n1
10.4	IUPAC digitized pKa	0	-1	Cc1c(C)n(C)c(=O)[nH]c1=O	Cc1c(C)n(C)c(=O)[n-]c1=O	mol10224	Cc1c(C)n(C)c(=O)[nH]c1=O
10.8	IUPAC digitized pKa	0	-1	Cc1[nH]c(=O)n(C)c(=O)c1C	Cc1[n-]c(=O)n(C)c(=O)c1C	mol10225	Cc1[nH]c(=O)n(C)c(=O)c1C
8.5	IUPAC digitized pKa	0	-1	CC1CC(=NO)C(=O)C(=NO)C1,CC1CC(=N[O-])C(=O)C(=[NH+]O)C1	CC1CC(=N[O-])C(=O)C(=NO)C1	mol10227	CC1CC(=NO)C(=O)C(=NO)C1
4.85	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=NO)C(=NO)C1,O=C(O)[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=NO)C1,O=C([O-])[C@@H]1CCC(=NO)C(=[NH+]O)C1	O=C([O-])[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C(O)[C@@H]1CCC(=NO)C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=NO)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=N[O-])C(=NO)C1	mol10229	O=C(O)C1CCC(=NO)C(=NO)C1
10.45	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C(O)[C@@H]1CCC(=NO)C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=NO)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=N[O-])C(=NO)C1	O=C([O-])[C@@H]1CCC(=N[O-])C(=NO)C1,O=C(O)[C@@H]1CCC(=N[O-])C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=N[O-])C1	mol10229	O=C(O)C1CCC(=NO)C(=NO)C1
12.37	IUPAC digitized pKa	-2	-3	O=C([O-])[C@@H]1CCC(=N[O-])C(=NO)C1,O=C(O)[C@@H]1CCC(=N[O-])C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=N[O-])C1	O=C([O-])[C@@H]1CCC(=N[O-])C(=N[O-])C1	mol10229	O=C(O)C1CCC(=NO)C(=NO)C1
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=NO)C(=NO)C1,O=C(O)[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=NO)C1,O=C([O-])[C@@H]1CCC(=NO)C(=[NH+]O)C1	O=C([O-])[C@@H]1CCC(=N[O-])C(=[NH+]O)C1,O=C(O)[C@@H]1CCC(=NO)C(=N[O-])C1,O=C([O-])[C@@H]1CCC(=NO)C(=NO)C1,O=C([O-])[C@@H]1CCC(=[NH+]O)C(=N[O-])C1,O=C(O)[C@@H]1CCC(=N[O-])C(=NO)C1	mol10229	O=C(O)C1CCC(=NO)C(=NO)C1
3.52	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCC(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol10230	O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
4.96	IUPAC digitized pKa	0	-1	O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	mol10230	O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
4.57	IUPAC digitized pKa	1	0	C[NH2+]c1nc(=O)n(C)cc1C,CNc1[nH+]c(=O)n(C)cc1C	CNc1nc(=O)n(C)cc1C	mol10232	CNc1nc(=O)n(C)cc1C
4.2	IUPAC digitized pKa	1	0	Cn1ccc([NH+](C)C)nc1=O,CN(C)c1ccn(C)c(=O)[nH+]1	CN(C)c1ccn(C)c(=O)n1	mol10233	CN(C)c1ccn(C)c(=O)n1
4.1999998	OCHEM	1	0	Cn1ccc([NH+](C)C)nc1=O,CN(C)c1ccn(C)c(=O)[nH+]1	CN(C)c1ccn(C)c(=O)n1	mol10233	CN(C)c1ccn(C)c(=O)n1
5.4	IUPAC digitized pKa	1	0	C[C@H]1CNc2[nH]c(N)[nH+]c(=O)c2N1,C[C@H]1C[NH2+]c2[nH]c(N)nc(=O)c2N1,C[C@H]1CNc2[nH]c([NH3+])nc(=O)c2N1,C[C@H]1CNc2[nH]c(N)nc(=O)c2[NH2+]1	C[C@H]1CNc2[nH]c(N)nc(=O)c2N1	mol10234	CC1CNc2[nH]c(N)nc(=O)c2N1
10.5	IUPAC digitized pKa	0	-1	C[C@H]1CNc2[nH]c(N)nc(=O)c2N1	C[C@H]1CNc2[n-]c(N)nc(=O)c2N1	mol10234	CC1CNc2[nH]c(N)nc(=O)c2N1
4.58	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CC[C@H](Cl)CC1	O=C([O-])[C@H]1CC[C@H](Cl)CC1	mol10236	O=C(O)[C@H]1CC[C@H](Cl)CC1
8.16	IUPAC digitized pKa	-2	-3	CC1CC(=N[O-])C(=NO)C(=N[O-])C1,CC1CC(=N[O-])C(=N[O-])C(=NO)C1	CC1CC(=N[O-])C(=N[O-])C(=N[O-])C1	mol10237	CC1CC(=NO)C(=NO)C(=NO)C1
11.3	IUPAC digitized pKa	-1	-2	CC1CC(=N[O-])C(=NO)C(=NO)C1,CC1CC(=N[O-])C(=N[O-])C(=[NH+]O)C1,CC1CC(=N[O-])C(=[NH+]O)C(=N[O-])C1,CC1CC(=NO)C(=N[O-])C(=NO)C1	CC1CC(=N[O-])C(=NO)C(=N[O-])C1,CC1CC(=N[O-])C(=N[O-])C(=NO)C1	mol10237	CC1CC(=NO)C(=NO)C(=NO)C1
8.0	IUPAC digitized pKa	-2	-3	CC1CC(=N[O-])C(=NO)C(=N[O-])C1,CC1CC(=N[O-])C(=N[O-])C(=NO)C1	CC1CC(=N[O-])C(=N[O-])C(=N[O-])C1	mol10237	CC1CC(=NO)C(=NO)C(=NO)C1
2.43	IUPAC digitized pKa	0	-1	C=CCN(CC(=O)O)CC(=O)O,C=CC[NH+](CC(=O)[O-])CC(=O)O	C=CCN(CC(=O)[O-])CC(=O)O,C=CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol10239	C=CCN(CC(=O)O)CC(=O)O
9.28	IUPAC digitized pKa	-1	-2	C=CCN(CC(=O)[O-])CC(=O)O,C=CC[NH+](CC(=O)[O-])CC(=O)[O-]	C=CCN(CC(=O)[O-])CC(=O)[O-]	mol10239	C=CCN(CC(=O)O)CC(=O)O
1.9	IUPAC digitized pKa	1	0	O=C(O)CC[NH+](CC(=O)O)CC(=O)O	O=C(O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC(=O)O	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
3.71	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
9.61	IUPAC digitized pKa	-2	-3	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	O=C([O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
3.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
2.24000000953674	QSARToolbox	0	-1	O=C(O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
2.06	AttenGpKa training set	0	-1	O=C(O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
3.69	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
9.66	AttenGpKa training set	-2	-3	O=C([O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CC(=O)[O-]	O=C([O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol10240	O=C(O)CCN(CC(=O)O)CC(=O)O
1.57	IUPAC digitized pKa	-1	-2	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
2.46	IUPAC digitized pKa	0	-1	C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
10.47	IUPAC digitized pKa	-2	-3	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
1.57000005245209	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol10241	CC(C(=O)O)N(CC(=O)O)CC(=O)O
4.0	IUPAC digitized pKa	-1	-2	O=C([O-])CCC(CCC(=O)O)[N+](=O)[O-]	O=C([O-])CCC(CCC(=O)[O-])[N+](=O)[O-]	mol10242	O=C(O)CCC(CCC(=O)O)[N+](=O)[O-]
5.24	IUPAC digitized pKa	0	-1	O=C(O)CCC(CCC(=O)O)[N+](=O)[O-]	O=C([O-])CCC(CCC(=O)O)[N+](=O)[O-]	mol10242	O=C(O)CCC(CCC(=O)O)[N+](=O)[O-]
2.2	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)O,O=C(O)C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-],O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)O	O=C([O-])CN(CC(=O)O)[C@H](CO)C(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CO)C(=O)O,O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)[O-]	mol10243	O=C(O)CN(CC(=O)O)C(CO)C(=O)O
2.62	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)O,O=C(O)C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-],O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)O	O=C([O-])CN(CC(=O)O)[C@H](CO)C(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](CO)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CO)C(=O)O,O=C(O)CN(CC(=O)O)[C@H](CO)C(=O)[O-]	mol10243	O=C(O)CN(CC(=O)O)C(CO)C(=O)O
9.2	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])[C@H](CO)C(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](CO)C(=O)O,O=C([O-])CN(CC(=O)O)[C@H](CO)C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@H](CO)C(=O)[O-]	mol10243	O=C(O)CN(CC(=O)O)C(CO)C(=O)O
10.7	IUPAC digitized pKa	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
12.3	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=N[O-]	mol10245	ON=C1CCCCCC1=NO
10.65	IUPAC digitized pKa	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
12.21	IUPAC digitized pKa	-1	-2	[O-]N=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=N[O-]	mol10245	ON=C1CCCCCC1=NO
10.6999998092651	QSARToolbox	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
10.4700002670288	QSARToolbox	0	-1	[O-]N=C1CCCCCC1=[NH+]O,ON=C1CCCCCC1=NO	[O-]N=C1CCCCCC1=NO	mol10245	ON=C1CCCCCC1=NO
4.7	IUPAC digitized pKa	0	-1	CC1(CCCCC(=O)[O-])N=[NH+]1,CC1(CCCCC(=O)O)N=N1	CC1(CCCCC(=O)[O-])N=N1	mol10246	CC1(CCCCC(=O)O)N=N1
3.739	IUPAC digitized pKa	0	-1	C=CCCCSCC(=O)O	C=CCCCSCC(=O)[O-]	mol10247	C=CCCCSCC(=O)O
3.6	IUPAC digitized pKa	0	-1	C[C@@H](SC(C)(C)C(=O)O)C(=O)O	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
4.31	IUPAC digitized pKa	-1	-2	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
4.82000017166138	QSARToolbox	-1	-2	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	C[C@@H](SC(C)(C)C(=O)[O-])C(=O)[O-]	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
3.61999988555908	QSARToolbox	0	-1	C[C@@H](SC(C)(C)C(=O)O)C(=O)O	C[C@@H](SC(C)(C)C(=O)O)C(=O)[O-],C[C@@H](SC(C)(C)C(=O)[O-])C(=O)O	mol10248	CC(SC(C)(C)C(=O)O)C(=O)O
3.71	IUPAC digitized pKa	0	-1	CCOC(=O)CS[C@@H](C)C(=O)O	CCOC(=O)CS[C@@H](C)C(=O)[O-]	mol10249	CCOC(=O)CSC(C)C(=O)O
3.77	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](C)SCC(=O)O	CCOC(=O)[C@@H](C)SCC(=O)[O-]	mol10250	CCOC(=O)C(C)SCC(=O)O
3.44	IUPAC digitized pKa	-1	-2	O=C([O-])CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)[O-]	mol10251	O=C(O)CSCCCSCC(=O)O
4.25	IUPAC digitized pKa	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
3.74	OCHEM	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
3.44000005722046	QSARToolbox	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
4.38000011444092	QSARToolbox	0	-1	O=C(O)CSCCCSCC(=O)O	O=C([O-])CSCCCSCC(=O)O	mol10251	O=C(O)CSCCCSCC(=O)O
4.08	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)[O-]	mol10252	O=C(O)CCSCSCCC(=O)O
4.86	IUPAC digitized pKa	0	-1	O=C(O)CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)O	mol10252	O=C(O)CCSCSCCC(=O)O
3.94	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)[O-]	mol10252	O=C(O)CCSCSCCC(=O)O
3.97	IUPAC digitized pKa	-1	-2	O=C([O-])CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)[O-]	mol10252	O=C(O)CCSCSCCC(=O)O
4.75	IUPAC digitized pKa	0	-1	O=C(O)CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)O	mol10252	O=C(O)CCSCSCCC(=O)O
4.69	IUPAC digitized pKa	0	-1	O=C(O)CCSCSCCC(=O)O	O=C([O-])CCSCSCCC(=O)O	mol10252	O=C(O)CCSCSCCC(=O)O
9.75	IUPAC digitized pKa	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.87	Datawarrior	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.8699999	OCHEM	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.86999988555908	QSARToolbox	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.69999980926514	QSARToolbox	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
9.7	AttenGpKa training set	0	-1	O=C(NO)C1CCCCC1	O=C(N[O-])C1CCCCC1	mol10253	O=C(NO)C1CCCCC1
2.27	IUPAC digitized pKa	1	0	C[C@H]1CC[NH2+][C@@H](C(=O)O)C1	C[C@H]1CCN[C@@H](C(=O)O)C1,C[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1	mol10254	C[C@H]1CCN[C@@H](C(=O)O)C1
10.74	IUPAC digitized pKa	0	-1	C[C@H]1CCN[C@@H](C(=O)O)C1,C[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1	C[C@H]1CCN[C@@H](C(=O)[O-])C1	mol10254	C[C@H]1CCN[C@@H](C(=O)O)C1
2.28	IUPAC digitized pKa	1	0	C[C@@H]1CC[NH2+][C@@H](C(=O)O)C1	C[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1,C[C@@H]1CCN[C@@H](C(=O)O)C1	mol10255	C[C@@H]1CCN[C@@H](C(=O)O)C1
10.74	IUPAC digitized pKa	0	-1	C[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1,C[C@@H]1CCN[C@@H](C(=O)O)C1	C[C@@H]1CCN[C@@H](C(=O)[O-])C1	mol10255	C[C@@H]1CCN[C@@H](C(=O)O)C1
8.9	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]1NC(=O)NC1=O	NCCCC[C@H]1NC(=O)NC1=O	mol10257	NCCCCC1NC(=O)NC1=O
10.6	IUPAC digitized pKa	0	-1	NCCCC[C@H]1NC(=O)NC1=O	NCCCC[C@H]1NC(=O)[N-]C1=O,NCCCC[C@H]1[N-]C(=O)NC1=O	mol10257	NCCCCC1NC(=O)NC1=O
5.7	IUPAC digitized pKa	1	0	O=C1NC(=O)[C@H](CCCC[NH2+]O)N1	O=C1NC(=O)[C@H](CCCCNO)N1	mol10258	O=C1NC(=O)C(CCCCNO)N1
9.1	IUPAC digitized pKa	0	-1	O=C1NC(=O)[C@H](CCCCNO)N1	O=C1NC(=O)[C@H](CCCCN[O-])N1	mol10258	O=C1NC(=O)C(CCCCNO)N1
2.44	IUPAC digitized pKa	0	-1	CCCN(CC(=O)O)CC(=O)O,CCC[NH+](CC(=O)[O-])CC(=O)O	CCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCN(CC(=O)[O-])CC(=O)O	mol10259	CCCN(CC(=O)O)CC(=O)O
10.09	IUPAC digitized pKa	-1	-2	CCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCN(CC(=O)[O-])CC(=O)O	CCCN(CC(=O)[O-])CC(=O)[O-]	mol10259	CCCN(CC(=O)O)CC(=O)O
2.49000000953674	QSARToolbox	0	-1	CCCN(CC(=O)O)CC(=O)O,CCC[NH+](CC(=O)[O-])CC(=O)O	CCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCN(CC(=O)[O-])CC(=O)O	mol10259	CCCN(CC(=O)O)CC(=O)O
3.3	IUPAC digitized pKa	1	0	C[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CNC(=O)CN)C(=O)O	mol10260	C[C@H](NC(=O)CNC(=O)CN)C(=O)O
8.02	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)CNC(=O)CN)C(=O)O	C[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	mol10260	C[C@H](NC(=O)CNC(=O)CN)C(=O)O
3.46	IUPAC digitized pKa	1	0	C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-],C[C@H](NC(=O)CN)C(=O)NCC(=O)O	mol10261	C[C@H](NC(=O)CN)C(=O)NCC(=O)O
8.08	IUPAC digitized pKa	0	-1	C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-],C[C@H](NC(=O)CN)C(=O)NCC(=O)O	C[C@H](NC(=O)CN)C(=O)NCC(=O)[O-]	mol10261	C[C@H](NC(=O)CN)C(=O)NCC(=O)O
2.68	IUPAC digitized pKa	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
2.54	IUPAC digitized pKa	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
2.95	Datawarrior	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
2.95000004768372	QSARToolbox	0	-1	S=C(S)NC1CCCCC1	S=C([S-])NC1CCCCC1	mol10262	S=C(S)NC1CCCCC1
3.59	IUPAC digitized pKa	0	-1	CCCCCCOC(=S)S	CCCCCCOC(=S)[S-]	mol10263	CCCCCCOC(=S)S
3.753	IUPAC digitized pKa	0	-1	CCCCCSCC(=O)O	CCCCCSCC(=O)[O-]	mol10264	CCCCCSCC(=O)O
4.502	IUPAC digitized pKa	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
10.95	Datawarrior	0	-1	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	NCCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.44	Datawarrior	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.52	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.4400001	OCHEM	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.44999980926514	QSARToolbox	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
4.42000007629395	QSARToolbox	1	0	[NH3+]CCCCCCC(=O)O	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
10.5	AttenGpKa training set	0	-1	NCCCCCCC(=O)O,[NH3+]CCCCCCC(=O)[O-]	NCCCCCCC(=O)[O-]	mol10267	NCCCCCCC(=O)O
8.21	IUPAC digitized pKa	1	0	[NH3+]CC1(S)CCCCC1	[NH3+]CC1([S-])CCCCC1,NCC1(S)CCCCC1	mol10268	NCC1(S)CCCCC1
11.06	IUPAC digitized pKa	0	-1	[NH3+]CC1([S-])CCCCC1,NCC1(S)CCCCC1	NCC1([S-])CCCCC1	mol10268	NCC1(S)CCCCC1
5.62	IUPAC digitized pKa	0	-1	CC(C)N(C(=S)S)C(C)C	CC(C)N(C(=S)[S-])C(C)C	mol10269	CC(C)N(C(=S)S)C(C)C
4.3	Datawarrior	0	-1	CC(C)N(C(=S)S)C(C)C	CC(C)N(C(=S)[S-])C(C)C	mol10269	CC(C)N(C(=S)S)C(C)C
4.3000002	OCHEM	0	-1	CC(C)N(C(=S)S)C(C)C	CC(C)N(C(=S)[S-])C(C)C	mol10269	CC(C)N(C(=S)S)C(C)C
4.30000019073486	QSARToolbox	0	-1	CC(C)N(C(=S)S)C(C)C	CC(C)N(C(=S)[S-])C(C)C	mol10269	CC(C)N(C(=S)S)C(C)C
3.72	IUPAC digitized pKa	0	-1	CCCN(CCC)C(=S)S	CCCN(CCC)C(=S)[S-]	mol10270	CCCN(CCC)C(=S)S
3.34	IUPAC digitized pKa	0	-1	CCCCCCNC(=S)S	CCCCCCNC(=S)[S-]	mol10271	CCCCCCNC(=S)S
3.58	IUPAC digitized pKa	0	-1	CCCCCCNC(=S)S	CCCCCCNC(=S)[S-]	mol10271	CCCCCCNC(=S)S
9.24	IUPAC digitized pKa	1	0	CCNC(C)(C)C(C)=[NH+]O,CC[NH2+]C(C)(C)C(C)=NO	CCNC(C)(C)C(C)=NO,CC[NH2+]C(C)(C)C(C)=N[O-]	mol10272	CCNC(C)(C)C(C)=NO
8.15	IUPAC digitized pKa	1	0	CC[NH+](CC)CCC(=O)NO	CC[NH+](CC)CCC(=O)N[O-],CCN(CC)CCC(=O)NO	mol10273	CCN(CC)CCC(=O)NO
8.14999961853027	QSARToolbox	1	0	CC[NH+](CC)CCC(=O)NO	CC[NH+](CC)CCC(=O)N[O-],CCN(CC)CCC(=O)NO	mol10273	CCN(CC)CCC(=O)NO
1.69	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F	O=C([O-])c1c(F)c(F)c(Cl)c(F)c1F	mol10274	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F
1.69000005722046	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F	O=C([O-])c1c(F)c(F)c(Cl)c(F)c1F	mol10274	O=C(O)c1c(F)c(F)c(Cl)c(F)c1F
1.66	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(Br)c(F)c1F	O=C([O-])c1c(F)c(F)c(Br)c(F)c1F	mol10275	O=C(O)c1c(F)c(F)c(Br)c(F)c1F
1.67	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(S)c(F)c1F	O=C(O)c1c(F)c(F)c([S-])c(F)c1F,O=C([O-])c1c(F)c(F)c(S)c(F)c1F	mol10276	O=C(O)c1c(F)c(F)c(S)c(F)c1F
3.36	IUPAC digitized pKa	-1	-2	O=C(O)c1c(F)c(F)c([S-])c(F)c1F,O=C([O-])c1c(F)c(F)c(S)c(F)c1F	O=C([O-])c1c(F)c(F)c([S-])c(F)c1F	mol10276	O=C(O)c1c(F)c(F)c(S)c(F)c1F
4.38	IUPAC digitized pKa	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.9000001	OCHEM	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.305	OCHEM	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.38000011444092	QSARToolbox	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.23000001907349	QSARToolbox	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
4.275	AttenGpKa training set	0	-1	N#Cc1cc(Cl)c(O)c(Cl)c1	N#Cc1cc(Cl)c([O-])c(Cl)c1	mol10278	N#Cc1cc(Cl)c(O)c(Cl)c1
6.1	IUPAC digitized pKa	0	-1	N#Cc1c(O)cccc1Cl	N#Cc1c([O-])cccc1Cl	mol10285	N#Cc1c(O)cccc1Cl
6.4	IUPAC digitized pKa	0	-1	N#Cc1cc(Cl)ccc1O	N#Cc1cc(Cl)ccc1[O-]	mol10286	N#Cc1cc(Cl)ccc1O
4.51	IUPAC digitized pKa	0	-1	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O	O=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol10287	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O
4.46	Datawarrior	0	-1	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O	O=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	mol10287	O=Cc1cc(Cl)cc([N+](=O)[O-])c1O
3.48	IUPAC digitized pKa	0	-1	O=Cc1cc([N+](=O)[O-])cc(Br)c1O	O=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	mol10288	O=Cc1cc([N+](=O)[O-])cc(Br)c1O
3.48000001907349	QSARToolbox	0	-1	O=Cc1cc([N+](=O)[O-])cc(Br)c1O	O=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	mol10288	O=Cc1cc([N+](=O)[O-])cc(Br)c1O
4.46	IUPAC digitized pKa	0	-1	O=Cc1cc(Br)cc([N+](=O)[O-])c1O	O=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	mol10289	O=Cc1cc(Br)cc([N+](=O)[O-])c1O
4.46000003814697	QSARToolbox	0	-1	O=Cc1cc(Br)cc([N+](=O)[O-])c1O	O=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	mol10289	O=Cc1cc(Br)cc([N+](=O)[O-])c1O
6.33	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.18	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.08	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.3299999	OCHEM	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.32999992370606	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.17999982833862	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
6.07999992370606	QSARToolbox	0	-1	S=c1[nH]c2ccccc2o1	S=c1[n-]c2ccccc2o1	mol10295	S=c1[nH]c2ccccc2o1
8.57	IUPAC digitized pKa	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
8.5699997	OCHEM	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
8.56999969482422	QSARToolbox	0	-1	N#CSc1ccc(O)cc1	N#CSc1ccc([O-])cc1	mol10296	N#CSc1ccc(O)cc1
3.24	IUPAC digitized pKa	0	-1	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c(Cl)cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10300	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
3.24000000953674	QSARToolbox	0	-1	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c(Cl)cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10300	Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
5.85	IUPAC digitized pKa	-1	-2	O=Nc1c(O)cc(S(=O)(=O)O)c2cn[n-]c12,O=Nc1c([O-])cc(S(=O)(=O)O)c2cn[nH]c12,O=Nc1c([O-])cc(S(=O)(=O)[O-])c2c[nH+][nH]c12,O=Nc1c(O)cc(S(=O)(=O)[O-])c2cn[nH]c12	O=Nc1c([O-])cc(S(=O)(=O)O)c2cn[n-]c12,O=Nc1c([O-])cc(S(=O)(=O)[O-])c2cn[nH]c12,O=Nc1c(O)cc(S(=O)(=O)[O-])c2cn[n-]c12	mol10301	O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12
6.35	IUPAC digitized pKa	-1	-2	O=Nc1cc(S(=O)(=O)[O-])c2c[nH+][nH]c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cn[nH]c2c1O,O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1[O-],O=Nc1cc(S(=O)(=O)O)c2cn[n-]c2c1O	O=Nc1cc(S(=O)(=O)[O-])c2cn[n-]c2c1O,O=Nc1cc(S(=O)(=O)O)c2cn[n-]c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cn[nH]c2c1[O-]	mol10302	O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O
8.6	IUPAC digitized pKa	-1	-2	O=Nc1c(S(=O)(=O)[O-])cc(O)c2[nH]ncc12,O=Nc1c(S(=O)(=O)[O-])cc([O-])c2[nH][nH+]cc12,O=Nc1c(S(=O)(=O)O)cc(O)c2[n-]ncc12,O=Nc1c(S(=O)(=O)O)cc([O-])c2[nH]ncc12	O=Nc1c(S(=O)(=O)O)cc([O-])c2[n-]ncc12,O=Nc1c(S(=O)(=O)[O-])cc([O-])c2[nH]ncc12,O=Nc1c(S(=O)(=O)[O-])cc(O)c2[n-]ncc12	mol10303	O=Nc1c(S(=O)(=O)O)cc(O)c2[nH]ncc12
7.15	IUPAC digitized pKa	-1	-2	O=Nc1c(S(=O)(=O)O)cc(O)c2cn[n-]c12,O=Nc1c(S(=O)(=O)O)cc([O-])c2cn[nH]c12,O=Nc1c(S(=O)(=O)[O-])cc(O)c2cn[nH]c12,O=Nc1c(S(=O)(=O)[O-])cc([O-])c2c[nH+][nH]c12	O=Nc1c(S(=O)(=O)[O-])cc(O)c2cn[n-]c12,O=Nc1c(S(=O)(=O)[O-])cc([O-])c2cn[nH]c12,O=Nc1c(S(=O)(=O)O)cc([O-])c2cn[n-]c12	mol10304	O=Nc1c(S(=O)(=O)O)cc(O)c2cn[nH]c12
7.75	IUPAC digitized pKa	-1	-2	O=Nc1c(O)cc(S(=O)(=O)[O-])c2[nH]ncc12,O=Nc1c([O-])cc(S(=O)(=O)[O-])c2[nH][nH+]cc12,O=Nc1c(O)cc(S(=O)(=O)O)c2[n-]ncc12,O=Nc1c([O-])cc(S(=O)(=O)O)c2[nH]ncc12	O=Nc1c([O-])cc(S(=O)(=O)[O-])c2[nH]ncc12,O=Nc1c(O)cc(S(=O)(=O)[O-])c2[n-]ncc12,O=Nc1c([O-])cc(S(=O)(=O)O)c2[n-]ncc12	mol10305	O=Nc1c(O)cc(S(=O)(=O)O)c2[nH]ncc12
8.68	IUPAC digitized pKa	0	-1	O=C(NO)c1ccc(Br)cc1	O=C(N[O-])c1ccc(Br)cc1	mol10307	O=C(NO)c1ccc(Br)cc1
8.69999980926514	QSARToolbox	0	-1	O=C(NO)c1ccc(Br)cc1	O=C(N[O-])c1ccc(Br)cc1	mol10307	O=C(NO)c1ccc(Br)cc1
8.655	AttenGpKa training set	0	-1	O=C(NO)c1ccc(Br)cc1	O=C(N[O-])c1ccc(Br)cc1	mol10307	O=C(NO)c1ccc(Br)cc1
8.63	IUPAC digitized pKa	0	-1	O=C(NO)c1ccc(I)cc1	O=C(N[O-])c1ccc(I)cc1	mol10308	O=C(NO)c1ccc(I)cc1
8.81	IUPAC digitized pKa	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
8.7	IUPAC digitized pKa	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
8.71000003814697	QSARToolbox	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
8.69999980926514	QSARToolbox	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
8.71	AttenGpKa training set	0	-1	O=C(NO)c1ccc(F)cc1	O=C(N[O-])c1ccc(F)cc1	mol10310	O=C(NO)c1ccc(F)cc1
1.19	IUPAC digitized pKa	0	-1	N#Cc1cccc(P(O)O)c1	""	mol10311	N#Cc1cccc(P(O)O)c1
0.94	IUPAC digitized pKa	0	-1	O=[P@@H](O)COc1cc(Cl)c(Cl)cc1Cl	O=[P@@H]([O-])COc1cc(Cl)c(Cl)cc1Cl	mol10312	O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl
0.939999997615814	QSARToolbox	0	-1	O=[P@@H](O)COc1cc(Cl)c(Cl)cc1Cl	O=[P@@H]([O-])COc1cc(Cl)c(Cl)cc1Cl	mol10312	O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl
10.55	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c(O)ccc2[n-]ncc12,O=S(=O)([O-])c1c([O-])ccc2[nH][nH+]cc12,O=S(=O)([O-])c1c(O)ccc2[nH]ncc12	O=S(=O)([O-])c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c([O-])ccc2[n-]ncc12,O=S(=O)([O-])c1c(O)ccc2[n-]ncc12	mol10313	O=S(=O)(O)c1c(O)ccc2[nH]ncc12
10.5500001907349	QSARToolbox	-1	-2	O=S(=O)(O)c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c(O)ccc2[n-]ncc12,O=S(=O)([O-])c1c([O-])ccc2[nH][nH+]cc12,O=S(=O)([O-])c1c(O)ccc2[nH]ncc12	O=S(=O)([O-])c1c([O-])ccc2[nH]ncc12,O=S(=O)(O)c1c([O-])ccc2[n-]ncc12,O=S(=O)([O-])c1c(O)ccc2[n-]ncc12	mol10313	O=S(=O)(O)c1c(O)ccc2[nH]ncc12
8.85	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc(O)cc2[n-]ncc12,O=S(=O)(O)c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH][nH+]cc12,O=S(=O)([O-])c1cc(O)cc2[nH]ncc12	O=S(=O)(O)c1cc([O-])cc2[n-]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc(O)cc2[n-]ncc12	mol10314	O=S(=O)(O)c1cc(O)cc2[nH]ncc12
8.8500004	OCHEM	-1	-2	O=S(=O)(O)c1cc(O)cc2[n-]ncc12,O=S(=O)(O)c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH][nH+]cc12,O=S(=O)([O-])c1cc(O)cc2[nH]ncc12	O=S(=O)(O)c1cc([O-])cc2[n-]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc(O)cc2[n-]ncc12	mol10314	O=S(=O)(O)c1cc(O)cc2[nH]ncc12
8.85000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(O)cc2[n-]ncc12,O=S(=O)(O)c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH][nH+]cc12,O=S(=O)([O-])c1cc(O)cc2[nH]ncc12	O=S(=O)(O)c1cc([O-])cc2[n-]ncc12,O=S(=O)([O-])c1cc([O-])cc2[nH]ncc12,O=S(=O)([O-])c1cc(O)cc2[n-]ncc12	mol10314	O=S(=O)(O)c1cc(O)cc2[nH]ncc12
7.6	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc([O-])c2[nH][nH+]cc12,O=S(=O)([O-])c1ccc(O)c2[nH]ncc12,O=S(=O)(O)c1ccc([O-])c2[nH]ncc12,O=S(=O)(O)c1ccc(O)c2[n-]ncc12	O=S(=O)(O)c1ccc([O-])c2[n-]ncc12,O=S(=O)([O-])c1ccc([O-])c2[nH]ncc12,O=S(=O)([O-])c1ccc(O)c2[n-]ncc12	mol10315	O=S(=O)(O)c1ccc(O)c2[nH]ncc12
7.5999999	OCHEM	-1	-2	O=S(=O)([O-])c1ccc([O-])c2[nH][nH+]cc12,O=S(=O)([O-])c1ccc(O)c2[nH]ncc12,O=S(=O)(O)c1ccc([O-])c2[nH]ncc12,O=S(=O)(O)c1ccc(O)c2[n-]ncc12	O=S(=O)(O)c1ccc([O-])c2[n-]ncc12,O=S(=O)([O-])c1ccc([O-])c2[nH]ncc12,O=S(=O)([O-])c1ccc(O)c2[n-]ncc12	mol10315	O=S(=O)(O)c1ccc(O)c2[nH]ncc12
7.59999990463257	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc([O-])c2[nH][nH+]cc12,O=S(=O)([O-])c1ccc(O)c2[nH]ncc12,O=S(=O)(O)c1ccc([O-])c2[nH]ncc12,O=S(=O)(O)c1ccc(O)c2[n-]ncc12	O=S(=O)(O)c1ccc([O-])c2[n-]ncc12,O=S(=O)([O-])c1ccc([O-])c2[nH]ncc12,O=S(=O)([O-])c1ccc(O)c2[n-]ncc12	mol10315	O=S(=O)(O)c1ccc(O)c2[nH]ncc12
8.0	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc([O-])c2[nH]ncc2c1,O=S(=O)(O)c1cc(O)c2[n-]ncc2c1,O=S(=O)([O-])c1cc([O-])c2[nH][nH+]cc2c1,O=S(=O)([O-])c1cc(O)c2[nH]ncc2c1	O=S(=O)(O)c1cc([O-])c2[n-]ncc2c1,O=S(=O)([O-])c1cc(O)c2[n-]ncc2c1,O=S(=O)([O-])c1cc([O-])c2[nH]ncc2c1	mol10316	O=S(=O)(O)c1cc(O)c2[nH]ncc2c1
8.1	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(O)c2cn[nH]c2c1,O=S(=O)(O)c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2c[nH+][nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[nH]c2c1	O=S(=O)([O-])c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2cn[nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[n-]c2c1	mol10317	O=S(=O)(O)c1cc(O)c2cn[nH]c2c1
8.1000004	OCHEM	-1	-2	O=S(=O)([O-])c1cc(O)c2cn[nH]c2c1,O=S(=O)(O)c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2c[nH+][nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[nH]c2c1	O=S(=O)([O-])c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2cn[nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[n-]c2c1	mol10317	O=S(=O)(O)c1cc(O)c2cn[nH]c2c1
8.10000038146973	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2cn[nH]c2c1,O=S(=O)(O)c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2c[nH+][nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[nH]c2c1	O=S(=O)([O-])c1cc(O)c2cn[n-]c2c1,O=S(=O)([O-])c1cc([O-])c2cn[nH]c2c1,O=S(=O)(O)c1cc([O-])c2cn[n-]c2c1	mol10317	O=S(=O)(O)c1cc(O)c2cn[nH]c2c1
7.6	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)c2cn[nH]c12,O=S(=O)(O)c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2c[nH+][nH]c12,O=S(=O)(O)c1ccc([O-])c2cn[nH]c12	O=S(=O)(O)c1ccc([O-])c2cn[n-]c12,O=S(=O)([O-])c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2cn[nH]c12	mol10318	O=S(=O)(O)c1ccc(O)c2cn[nH]c12
7.5999999	OCHEM	-1	-2	O=S(=O)([O-])c1ccc(O)c2cn[nH]c12,O=S(=O)(O)c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2c[nH+][nH]c12,O=S(=O)(O)c1ccc([O-])c2cn[nH]c12	O=S(=O)(O)c1ccc([O-])c2cn[n-]c12,O=S(=O)([O-])c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2cn[nH]c12	mol10318	O=S(=O)(O)c1ccc(O)c2cn[nH]c12
7.59999990463257	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2cn[nH]c12,O=S(=O)(O)c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2c[nH+][nH]c12,O=S(=O)(O)c1ccc([O-])c2cn[nH]c12	O=S(=O)(O)c1ccc([O-])c2cn[n-]c12,O=S(=O)([O-])c1ccc(O)c2cn[n-]c12,O=S(=O)([O-])c1ccc([O-])c2cn[nH]c12	mol10318	O=S(=O)(O)c1ccc(O)c2cn[nH]c12
9.65	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc([O-])cc2c[nH+][nH]c12,O=S(=O)(O)c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[nH]c12,O=S(=O)([O-])c1cc(O)cc2cn[nH]c12	O=S(=O)([O-])c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[n-]c12,O=S(=O)([O-])c1cc([O-])cc2cn[nH]c12	mol10319	O=S(=O)(O)c1cc(O)cc2cn[nH]c12
9.6499996	OCHEM	-1	-2	O=S(=O)([O-])c1cc([O-])cc2c[nH+][nH]c12,O=S(=O)(O)c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[nH]c12,O=S(=O)([O-])c1cc(O)cc2cn[nH]c12	O=S(=O)([O-])c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[n-]c12,O=S(=O)([O-])c1cc([O-])cc2cn[nH]c12	mol10319	O=S(=O)(O)c1cc(O)cc2cn[nH]c12
9.64999961853027	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc([O-])cc2c[nH+][nH]c12,O=S(=O)(O)c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[nH]c12,O=S(=O)([O-])c1cc(O)cc2cn[nH]c12	O=S(=O)([O-])c1cc(O)cc2cn[n-]c12,O=S(=O)(O)c1cc([O-])cc2cn[n-]c12,O=S(=O)([O-])c1cc([O-])cc2cn[nH]c12	mol10319	O=S(=O)(O)c1cc(O)cc2cn[nH]c12
9.45	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1c([O-])ccc2c[nH+][nH]c12,O=S(=O)(O)c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[nH]c12,O=S(=O)(O)c1c([O-])ccc2cn[nH]c12	O=S(=O)(O)c1c([O-])ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c([O-])ccc2cn[nH]c12	mol10320	O=S(=O)(O)c1c(O)ccc2cn[nH]c12
9.4499998	OCHEM	-1	-2	O=S(=O)([O-])c1c([O-])ccc2c[nH+][nH]c12,O=S(=O)(O)c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[nH]c12,O=S(=O)(O)c1c([O-])ccc2cn[nH]c12	O=S(=O)(O)c1c([O-])ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c([O-])ccc2cn[nH]c12	mol10320	O=S(=O)(O)c1c(O)ccc2cn[nH]c12
9.44999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1c([O-])ccc2c[nH+][nH]c12,O=S(=O)(O)c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[nH]c12,O=S(=O)(O)c1c([O-])ccc2cn[nH]c12	O=S(=O)(O)c1c([O-])ccc2cn[n-]c12,O=S(=O)([O-])c1c(O)ccc2cn[n-]c12,O=S(=O)([O-])c1c([O-])ccc2cn[nH]c12	mol10320	O=S(=O)(O)c1c(O)ccc2cn[nH]c12
1.26	IUPAC digitized pKa	0	-1	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)COc1cc(Cl)c(Cl)cc1Cl	mol10321	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl
6.59	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])COc1cc(Cl)c(Cl)cc1Cl	mol10321	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl
6.56	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1cc(Cl)c(Cl)cc1Cl	O=P([O-])([O-])COc1cc(Cl)c(Cl)cc1Cl	mol10321	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl
1.25999999046326	QSARToolbox	0	-1	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)COc1cc(Cl)c(Cl)cc1Cl	mol10321	O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl
7.07	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1c(Cl)cc(Cl)cc1Cl	O=P([O-])([O-])COc1c(Cl)cc(Cl)cc1Cl	mol10322	O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl
7.07000017166138	QSARToolbox	-1	-2	O=P([O-])(O)COc1c(Cl)cc(Cl)cc1Cl	O=P([O-])([O-])COc1c(Cl)cc(Cl)cc1Cl	mol10322	O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl
9.4	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1O,O=S(=O)([O-])c1cc2c[nH+][nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1c(O)c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[nH]c12,O=S(=O)(O)c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-]	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)[O-])c1O	mol10323	O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O
9.39999961853027	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1O,O=S(=O)([O-])c1cc2c[nH+][nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1c(O)c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[nH]c12,O=S(=O)(O)c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-]	O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1c([O-])c(S(=O)(=O)O)cc2cn[n-]c12,O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)[O-])c1O	mol10323	O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O
5.25	IUPAC digitized pKa	1	0	c1cc2ccsc2c[nH+]1	c1cc2ccsc2cn1	mol10324	c1cc2ccsc2cn1
2.89	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1cccc(Cl)c1	NNC(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
11.95	IUPAC digitized pKa	0	-1	NNC(=O)c1cccc(Cl)c1	N[N-]C(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
11.96	AttenGpKa training set	0	-1	NNC(=O)c1cccc(Cl)c1	N[N-]C(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
2.82	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(Cl)c1	NNC(=O)c1cccc(Cl)c1	mol10325	NNC(=O)c1cccc(Cl)c1
3.02	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccc(Cl)cc1	NNC(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
12.09	IUPAC digitized pKa	0	-1	NNC(=O)c1ccc(Cl)cc1	N[N-]C(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
12.12	AttenGpKa training set	0	-1	NNC(=O)c1ccc(Cl)cc1	N[N-]C(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(Cl)cc1	NNC(=O)c1ccc(Cl)cc1	mol10326	NNC(=O)c1ccc(Cl)cc1
8.7	IUPAC digitized pKa	0	-1	CON=C1C=CC(=NO)C=C1Cl,CO[NH+]=C1C=CC(=N[O-])C=C1Cl	CON=C1C=CC(=N[O-])C=C1Cl	mol10327	CON=C1C=CC(=NO)C=C1Cl
8.6	IUPAC digitized pKa	0	-1	CO[NH+]=C1C=CC(=N[O-])C(Cl)=C1,CON=C1C=CC(=NO)C(Cl)=C1	CON=C1C=CC(=N[O-])C(Cl)=C1	mol10328	CON=C1C=CC(=NO)C(Cl)=C1
8.7	IUPAC digitized pKa	0	-1	CO[NH+]=C1C=CC(=N[O-])C=C1Br,CON=C1C=CC(=NO)C=C1Br	CON=C1C=CC(=N[O-])C=C1Br	mol10329	CON=C1C=CC(=NO)C=C1Br
8.6	IUPAC digitized pKa	0	-1	CON=C1C=CC(=NO)C(Br)=C1,CO[NH+]=C1C=CC(=N[O-])C(Br)=C1	CON=C1C=CC(=N[O-])C(Br)=C1	mol10330	CON=C1C=CC(=NO)C(Br)=C1
0.98	IUPAC digitized pKa	0	-1	O=[P@H](O)COc1ccc(Cl)cc1Cl	O=[P@H]([O-])COc1ccc(Cl)cc1Cl	mol10331	O=[PH](O)COc1ccc(Cl)cc1Cl
0.980000019073486	QSARToolbox	0	-1	O=[P@H](O)COc1ccc(Cl)cc1Cl	O=[P@H]([O-])COc1ccc(Cl)cc1Cl	mol10331	O=[PH](O)COc1ccc(Cl)cc1Cl
3.54	IUPAC digitized pKa	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.61	Datawarrior	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.6099999	OCHEM	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.6800000667572	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.53999996185303	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.68	AttenGpKa training set	0	-1	[NH3+]S(=O)(=O)c1cccc(C(=O)[O-])c1,NS(=O)(=O)c1cccc(C(=O)O)c1	[NH-]S(=O)(=O)c1cccc(C(=O)O)c1,NS(=O)(=O)c1cccc(C(=O)[O-])c1	mol10332	NS(=O)(=O)c1cccc(C(=O)O)c1
3.47	IUPAC digitized pKa	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.53	Datawarrior	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.47000002861023	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.63000011444092	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(C(=O)O)cc1,[NH3+]S(=O)(=O)c1ccc(C(=O)[O-])cc1	[NH-]S(=O)(=O)c1ccc(C(=O)O)cc1,NS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol10333	NS(=O)(=O)c1ccc(C(=O)O)cc1
1.3	IUPAC digitized pKa	0	-1	O=P(O)(O)COc1ccc(Cl)cc1Cl	O=P([O-])(O)COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
6.72	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccc(Cl)cc1Cl	O=P([O-])([O-])COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
6.75	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccc(Cl)cc1Cl	O=P([O-])([O-])COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
1.29999995231628	QSARToolbox	0	-1	O=P(O)(O)COc1ccc(Cl)cc1Cl	O=P([O-])(O)COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
1.25	AttenGpKa training set	0	-1	O=P(O)(O)COc1ccc(Cl)cc1Cl	O=P([O-])(O)COc1ccc(Cl)cc1Cl	mol10334	O=P(O)(O)COc1ccc(Cl)cc1Cl
7.11	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1c(Cl)cccc1Cl	O=P([O-])([O-])COc1c(Cl)cccc1Cl	mol10335	O=P(O)(O)COc1c(Cl)cccc1Cl
7.1100001335144	QSARToolbox	-1	-2	O=P([O-])(O)COc1c(Cl)cccc1Cl	O=P([O-])([O-])COc1c(Cl)cccc1Cl	mol10335	O=P(O)(O)COc1c(Cl)cccc1Cl
1.67	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1C(=O)O,[NH3+]c1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)O	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.61	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.7	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.69	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.65	IUPAC digitized pKa	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
4.69999980926514	QSARToolbox	-1	-2	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)O,Nc1ccc(S(=O)(=O)O)cc1C(=O)[O-],[NH3+]c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	Nc1ccc(S(=O)(=O)[O-])cc1C(=O)[O-]	mol10336	Nc1ccc(S(=O)(=O)O)cc1C(=O)O
1.97	IUPAC digitized pKa	0	-1	O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1	O=C(NP(=O)([O-])O)c1ccc([N+](=O)[O-])cc1,O=C([N-]P(=O)(O)O)c1ccc([N+](=O)[O-])cc1	mol10337	O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
6.24	IUPAC digitized pKa	-1	-2	O=C(NP(=O)([O-])O)c1ccc([N+](=O)[O-])cc1,O=C([N-]P(=O)(O)O)c1ccc([N+](=O)[O-])cc1	O=C(NP(=O)([O-])[O-])c1ccc([N+](=O)[O-])cc1,O=C([N-]P(=O)([O-])O)c1ccc([N+](=O)[O-])cc1	mol10337	O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
11.31	IUPAC digitized pKa	0	-1	CN(O)N=Nc1ccccc1Cl,CN([O-])[NH+]=Nc1ccccc1Cl,CN([O-])N=[NH+]c1ccccc1Cl	CN([O-])N=Nc1ccccc1Cl	mol10340	CN(O)N=Nc1ccccc1Cl
11.52	IUPAC digitized pKa	0	-1	CN(O)N=Nc1ccc(Cl)cc1,CN([O-])N=[NH+]c1ccc(Cl)cc1,CN([O-])[NH+]=Nc1ccc(Cl)cc1	CN([O-])N=Nc1ccc(Cl)cc1	mol10341	CN(O)N=Nc1ccc(Cl)cc1
2.39	IUPAC digitized pKa	0	-1	O=[P@@H](O)Cc1ccc(Cl)cc1	O=[P@@H]([O-])Cc1ccc(Cl)cc1	mol10356	O=[PH](O)Cc1ccc(Cl)cc1
6.43	IUPAC digitized pKa	0	-1	CCOC(=O)c1c[nH]c(=S)[nH]c1=O	CCOC(=O)c1c[nH]c(=S)[n-]c1=O,CCOC(=O)c1c[n-]c(=S)[nH]c1=O	mol10357	CCOC(=O)c1c[nH]c(=S)[nH]c1=O
6.4	IUPAC digitized pKa	0	-1	CCOC(=O)c1c[nH]c(=S)[nH]c1=O	CCOC(=O)c1c[nH]c(=S)[n-]c1=O,CCOC(=O)c1c[n-]c(=S)[nH]c1=O	mol10357	CCOC(=O)c1c[nH]c(=S)[nH]c1=O
6.27	IUPAC digitized pKa	0	-1	CCOC(=O)c1c[nH]c(=S)[nH]c1=O	CCOC(=O)c1c[nH]c(=S)[n-]c1=O,CCOC(=O)c1c[n-]c(=S)[nH]c1=O	mol10357	CCOC(=O)c1c[nH]c(=S)[nH]c1=O
6.01	IUPAC digitized pKa	0	-1	CCSc1nc(=O)c(C(=O)O)c[nH]1,CCSc1[nH]cc(C(=O)[O-])c(=O)[nH+]1	CCSc1nc(=O)c(C(=O)O)c[n-]1,CCSc1nc(=O)c(C(=O)[O-])c[nH]1	mol10358	CCSc1nc(=O)c(C(=O)O)c[nH]1
10.52	IUPAC digitized pKa	-1	-2	CCSc1nc(=O)c(C(=O)O)c[n-]1,CCSc1nc(=O)c(C(=O)[O-])c[nH]1	CCSc1nc(=O)c(C(=O)[O-])c[n-]1	mol10358	CCSc1nc(=O)c(C(=O)O)c[nH]1
1.0	IUPAC digitized pKa	0	-1	O=[P@@H](O)COc1ccc(Cl)cc1	O=[P@@H]([O-])COc1ccc(Cl)cc1	mol10359	O=[PH](O)COc1ccc(Cl)cc1
1.99	IUPAC digitized pKa	0	-1	O=C(NP(=O)(O)O)c1ccccc1	O=C([N-]P(=O)(O)O)c1ccccc1,O=C(NP(=O)([O-])O)c1ccccc1	mol10360	O=C(NP(=O)(O)O)c1ccccc1
6.42	IUPAC digitized pKa	-1	-2	O=C([N-]P(=O)(O)O)c1ccccc1,O=C(NP(=O)([O-])O)c1ccccc1	O=C([N-]P(=O)([O-])O)c1ccccc1,O=C(NP(=O)([O-])[O-])c1ccccc1	mol10360	O=C(NP(=O)(O)O)c1ccccc1
14.0	IUPAC digitized pKa	-2	-3	O=C([N-]P(=O)([O-])O)c1ccccc1,O=C(NP(=O)([O-])[O-])c1ccccc1	O=C([N-]P(=O)([O-])[O-])c1ccccc1	mol10360	O=C(NP(=O)(O)O)c1ccccc1
1.43	IUPAC digitized pKa	0	-1	O=P(O)(O)COc1ccccc1Cl	O=P([O-])(O)COc1ccccc1Cl	mol10362	O=P(O)(O)COc1ccccc1Cl
6.83	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccccc1Cl	O=P([O-])([O-])COc1ccccc1Cl	mol10362	O=P(O)(O)COc1ccccc1Cl
6.8	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccccc1Cl	O=P([O-])([O-])COc1ccccc1Cl	mol10362	O=P(O)(O)COc1ccccc1Cl
1.42999994754791	QSARToolbox	0	-1	O=P(O)(O)COc1ccccc1Cl	O=P([O-])(O)COc1ccccc1Cl	mol10362	O=P(O)(O)COc1ccccc1Cl
6.82	IUPAC digitized pKa	-1	-2	O=P([O-])(O)COc1ccc(Cl)cc1	O=P([O-])([O-])COc1ccc(Cl)cc1	mol10363	O=P(O)(O)COc1ccc(Cl)cc1
6.82000017166138	QSARToolbox	-1	-2	O=P([O-])(O)COc1ccc(Cl)cc1	O=P([O-])([O-])COc1ccc(Cl)cc1	mol10363	O=P(O)(O)COc1ccc(Cl)cc1
8.0	IUPAC digitized pKa	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.82	IUPAC digitized pKa	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.75	Datawarrior	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.85	OCHEM	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.99	OCHEM	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.8	OCHEM	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.83	Baltruschat ChEMBL	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.68	Baltruschat ChEMBL	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.93	Baltruschat ChEMBL	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
9.89999961853027	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.92999982833862	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
7.82000017166138	QSARToolbox	1	0	C[n+]1ccccc1C=NO	C[n+]1ccccc1C=N[O-]	mol10364	C[n+]1ccccc1C=NO
9.2	IUPAC digitized pKa	1	0	C[n+]1cccc(C=NO)c1	C[n+]1cccc(C=N[O-])c1	mol10365	C[n+]1cccc(C=NO)c1
9.1	IUPAC digitized pKa	1	0	C[n+]1cccc(C=NO)c1	C[n+]1cccc(C=N[O-])c1	mol10365	C[n+]1cccc(C=NO)c1
8.6	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.5	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.23	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.27	Datawarrior	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.36	OCHEM	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.2700005	OCHEM	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.27000045776367	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.60000038146973	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.22999954223633	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.67	AttenGpKa training set	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
10.17	IUPAC digitized pKa	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.89	Datawarrior	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.61	OCHEM	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.8900003	OCHEM	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.60999965667725	QSARToolbox	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
10.1700000762939	QSARToolbox	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
9.9575	AttenGpKa training set	0	-1	Cc1ccc(S(N)(=O)=O)cc1	Cc1ccc(S([NH-])(=O)=O)cc1	mol3485	Cc1ccc(S(N)(=O)=O)cc1
4.8	IUPAC digitized pKa	1	0	C[n+]1cccc([O-])c1C=[NH+]O,C[n+]1cccc(O)c1C=NO	C[n+]1cccc(O)c1C=N[O-],C[n+]1cccc([O-])c1C=NO	mol10367	C[n+]1cccc(O)c1C=NO
4.80000019073486	QSARToolbox	1	0	C[n+]1cccc([O-])c1C=[NH+]O,C[n+]1cccc(O)c1C=NO	C[n+]1cccc(O)c1C=N[O-],C[n+]1cccc([O-])c1C=NO	mol10367	C[n+]1cccc(O)c1C=NO
5.25	IUPAC digitized pKa	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
5.5	IUPAC digitized pKa	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
5.73000001907349	QSARToolbox	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
5.73	AttenGpKa training set	1	0	C[n+]1ccccc1C(=O)NO	C[n+]1ccccc1C(=O)N[O-]	mol10368	C[n+]1ccccc1C(=O)NO
6.41	IUPAC digitized pKa	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.5	IUPAC digitized pKa	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.61999988555908	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.59999990463257	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.46000003814697	QSARToolbox	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
6.62	AttenGpKa training set	1	0	C[n+]1cccc(C(=O)NO)c1	C[n+]1cccc(C(=O)N[O-])c1	mol10369	C[n+]1cccc(C(=O)NO)c1
5.95	IUPAC digitized pKa	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
6.3	IUPAC digitized pKa	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
6.1399998664856	QSARToolbox	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
6.14	AttenGpKa training set	1	0	C[n+]1ccc(C(=O)NO)cc1	C[n+]1ccc(C(=O)N[O-])cc1	mol10370	C[n+]1ccc(C(=O)NO)cc1
10.22	IUPAC digitized pKa	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
9.93	Datawarrior	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
9.9300003	OCHEM	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
10.2200002670288	QSARToolbox	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
10.01333333	AttenGpKa training set	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
5.14	IUPAC digitized pKa	0	-1	O=S(=O)([O-])CCc1cccc[nH+]1,O=S(=O)(O)CCc1ccccn1	O=S(=O)([O-])CCc1ccccn1	mol10372	O=S(=O)(O)CCc1ccccn1
8.02	IUPAC digitized pKa	0	-1	CCOC(=O)/C=C1/NC(=O)CS1	CCOC(=O)/C=C1/[N-]C(=O)CS1	mol10373	CCOC(=O)/C=C1/NC(=O)CS1
4.83	IUPAC digitized pKa	0	-1	Cc1cccc([C@@H](O)S(=O)(=O)[O-])[nH+]1,Cc1cccc([C@@H](O)S(=O)(=O)O)n1	Cc1cccc([C@@H](O)S(=O)(=O)[O-])n1	mol10374	Cc1cccc(C(O)S(=O)(=O)O)n1
9.88	IUPAC digitized pKa	-1	-2	Cc1cccc([C@@H](O)S(=O)(=O)[O-])n1	Cc1cccc([C-]([O-])S(=O)(=O)O)n1,Cc1cccc([C-](O)S(=O)(=O)[O-])n1,Cc1cccc([C@@H]([O-])S(=O)(=O)[O-])n1	mol10374	Cc1cccc(C(O)S(=O)(=O)O)n1
7.76	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.48	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.17	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.8	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
-6.53999996185303	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=O)[nH]c(=[SH+])[nH]1,CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
-4.21999979019165	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=O)[nH]c(=[SH+])[nH]1,CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
8.25	QSARToolbox	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
3.8	IUPAC digitized pKa	0	-1	CO[P@@](=O)(O)c1ccc(N)cc1,CO[P@@](=O)([O-])c1ccc([NH3+])cc1	CO[P@@](=O)([O-])c1ccc(N)cc1	mol10376	COP(=O)(O)c1ccc(N)cc1
1.6	IUPAC digitized pKa	0	-1	[NH3+]C(c1ccccc1)(P(=O)([O-])O)P(=O)(O)O,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O	[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)(O)O,NC(c1ccccc1)(P(=O)([O-])O)P(=O)(O)O,[NH3+]C(c1ccccc1)(P(=O)([O-])O)P(=O)([O-])O	mol10377	NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O
5.29	IUPAC digitized pKa	-1	-2	[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)(O)O,NC(c1ccccc1)(P(=O)([O-])O)P(=O)(O)O,[NH3+]C(c1ccccc1)(P(=O)([O-])O)P(=O)([O-])O	NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])O,NC(c1ccccc1)(P(=O)([O-])O)P(=O)([O-])O	mol10377	NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O
8.17	IUPAC digitized pKa	-2	-3	NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])O,NC(c1ccccc1)(P(=O)([O-])O)P(=O)([O-])O	NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol10377	NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O
10.29	IUPAC digitized pKa	-3	-4	NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]C(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]	NC(c1ccccc1)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol10377	NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O
3.16	IUPAC digitized pKa	1	0	CSCC[C@@H](NC(=O)C[NH3+])C(=O)O	CSCC[C@@H](NC(=O)CN)C(=O)O,CSCC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol10378	CSCCC(NC(=O)CN)C(=O)O
8.51	IUPAC digitized pKa	0	-1	CSCC[C@@H](NC(=O)CN)C(=O)O,CSCC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CSCC[C@@H](NC(=O)CN)C(=O)[O-]	mol10378	CSCCC(NC(=O)CN)C(=O)O
7.80999994277954	QSARToolbox	0	-1	CSCC[C@@H](NC(=O)CN)C(=O)O,CSCC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CSCC[C@@H](NC(=O)CN)C(=O)[O-]	mol10378	CSCCC(NC(=O)CN)C(=O)O
4.02	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
4.13000011444092	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
4.15000009536743	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)O	C[N+](C)(C)CCCC(=O)[O-]	mol10379	C[N+](C)(C)CCCC(=O)O
3.8	IUPAC digitized pKa	1	0	C[N+](C)(C)C[C@H](O)CC(=O)O	C[N+](C)(C)C[C@H](O)CC(=O)[O-]	mol10380	C[N+](C)(C)CC(O)CC(=O)O
8.6	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCC(=O)NO	C[N+](C)(C)CCCC(=O)N[O-]	mol10381	C[N+](C)(C)CCCC(=O)NO
8.60000038146973	QSARToolbox	1	0	C[N+](C)(C)CCCC(=O)NO	C[N+](C)(C)CCCC(=O)N[O-]	mol10381	C[N+](C)(C)CCCC(=O)NO
1.47	IUPAC digitized pKa	2	1	N#[N+]c1ccccc1C(O)=[OH+]	N#[N+]c1ccccc1C(=O)O	mol10382	N#[N+]c1ccccc1C(=O)O
2.55	IUPAC digitized pKa	2	1	N#[N+]c1cccc(C(O)=[OH+])c1	N#[N+]c1cccc(C(=O)O)c1	mol10383	N#[N+]c1cccc(C(=O)O)c1
2.41	IUPAC digitized pKa	2	1	N#[N+]c1ccc(C(O)=[OH+])cc1	N#[N+]c1ccc(C(=O)O)cc1	mol10384	N#[N+]c1ccc(C(=O)O)cc1
3.84	IUPAC digitized pKa	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.83999991416931	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.76999998092651	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.77	AttenGpKa training set	0	-1	O=Cc1cccc(C(=O)O)c1	O=Cc1cccc(C(=O)[O-])c1	mol10388	O=Cc1cccc(C(=O)O)c1
3.77	IUPAC digitized pKa	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.75	IUPAC digitized pKa	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.76	OCHEM	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.76999998092651	QSARToolbox	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.69	AttenGpKa training set	0	-1	O=Cc1ccc(C(=O)O)cc1	O=Cc1ccc(C(=O)[O-])cc1	mol10389	O=Cc1ccc(C(=O)O)cc1
3.73	IUPAC digitized pKa	0	-1	O=C(O)c1cccccc1=O	O=C([O-])c1cccccc1=O	mol10390	O=C(O)c1cccccc1=O
2.97	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.43	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.76	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
4.92	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
4.73	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.05	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
4.89	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.95	OCHEM	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.408	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.7	OCHEM	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
4.84	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.3	OCHEM	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.42999982833862	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.40999984741211	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.6100001335144	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
5.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.76999998092651	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.10999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.53999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
5.25	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
4.92000007629395	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)[O-]	mol5600	O=C(O)c1ccccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)O	O=C([O-])c1ccccc1C(=O)O	mol5600	O=C(O)c1ccccc1C(=O)O
3.7	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.0	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.7	Organic Oxygen Acids and Nitrogen Bases	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.62	OCHEM	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.0	OCHEM	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.3	OCHEM	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.53	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.70000004768372	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.5	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
3.575	AttenGpKa training set	0	-1	O=C(O)c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)O)c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.685	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(C(=O)O)c1	O=C([O-])c1cccc(C(=O)[O-])c1	mol5601	O=C(O)c1cccc(C(=O)O)c1
4.34	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.5	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)[O-])cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.54	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.5	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.3	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.49	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.6895	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
4.3025	AttenGpKa training set	0	-1	O=C(O)c1ccc(C(=O)O)cc1	O=C([O-])c1ccc(C(=O)O)cc1	mol5602	O=C(O)c1ccc(C(=O)O)cc1
3.2	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc(O)c1=O	O=C([O-])c1ccccc(O)c1=O,O=C(O)c1ccccc([O-])c1=O	mol10392	O=C(O)c1ccccc(O)c1=O
7.98	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc(O)c1=O,O=C(O)c1ccccc([O-])c1=O	O=C([O-])c1ccccc([O-])c1=O	mol10392	O=C(O)c1ccccc(O)c1=O
4.05	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(O)c(=O)cc1	O=C([O-])c1ccc(O)c(=O)cc1,O=C(O)c1ccc([O-])c(=O)cc1	mol10393	O=C(O)c1ccc(O)c(=O)cc1
6.41	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(O)c(=O)cc1,O=C(O)c1ccc([O-])c(=O)cc1	O=C([O-])c1ccc([O-])c(=O)cc1	mol10393	O=C(O)c1ccc(O)c(=O)cc1
3.42	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c(=O)c1	O=C(O)c1cccc([O-])c(=O)c1,O=C([O-])c1cccc(O)c(=O)c1	mol10394	O=C(O)c1cccc(O)c(=O)c1
7.03	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([O-])c(=O)c1,O=C([O-])c1cccc(O)c(=O)c1	O=C([O-])c1cccc([O-])c(=O)c1	mol10394	O=C(O)c1cccc(O)c(=O)c1
16.97	IUPAC digitized pKa	0	-1	c1ccc2[nH]ccc2c1	c1ccc2[n-]ccc2c1	mol4310	c1ccc2[nH]ccc2c1
16.5	OCHEM	0	-1	c1ccc2[nH]ccc2c1	c1ccc2[n-]ccc2c1	mol4310	c1ccc2[nH]ccc2c1
4.307	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.305	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.311	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.2	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.33	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.287	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.329	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.374	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.407	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.462	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.529	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.27	Datawarrior	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.31	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.15999984741211	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.73999977111816	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.30999994277954	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.30000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.32000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.26000022888184	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
7.55000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.69999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.55999994277954	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
6.6399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.90000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
6.5	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
5.90999984741211	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccccc1	O=C([O-])Cc1ccccc1	mol2258	O=C(O)Cc1ccccc1
10.22	IUPAC digitized pKa	0	-1	O=C(CO)c1ccccc1	O=C(C[O-])c1ccccc1,O=C([CH-]O)c1ccccc1	mol10395	O=C(CO)c1ccccc1
10.26	IUPAC digitized pKa	0	-1	O=C(CO)c1ccccc1	O=C(C[O-])c1ccccc1,O=C([CH-]O)c1ccccc1	mol10395	O=C(CO)c1ccccc1
10.07	IUPAC digitized pKa	0	-1	O=C(CO)c1ccccc1	O=C(C[O-])c1ccccc1,O=C([CH-]O)c1ccccc1	mol10395	O=C(CO)c1ccccc1
10.06	IUPAC digitized pKa	0	-1	O=C(CO)c1ccccc1	O=C(C[O-])c1ccccc1,O=C([CH-]O)c1ccccc1	mol10395	O=C(CO)c1ccccc1
9.25	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.12	Datawarrior	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.19	OCHEM	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.1199999	OCHEM	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.1899995803833	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.18000030517578	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.0	QSARToolbox	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
9.155	AttenGpKa training set	0	-1	CC(=O)c1cccc(O)c1	CC(=O)c1cccc([O-])c1	mol1872	CC(=O)c1cccc(O)c1
8.05	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.01	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.87	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.9	Datawarrior	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.9000001	OCHEM	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.030001	OCHEM	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.05000019073486	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.5	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.10000038146973	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.86999988555908	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.96000003814697	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.84000015258789	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
7.75	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
8.015	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)cc1	CC(=O)c1ccc([O-])cc1	mol1904	CC(=O)c1ccc(O)cc1
3.93	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.898	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.868	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.876	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.907	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.912	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.931	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.92	Datawarrior	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.98	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.9	OCHEM	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.9200001	OCHEM	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.914	OCHEM	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.80999994277954	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.91000008583069	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.83999991416931	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.90000009536743	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.98000001907349	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.9300000667572	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.89800000190735	QSARToolbox	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
3.96	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)O	Cc1ccccc1C(=O)[O-]	mol5621	Cc1ccccc1C(=O)O
4.254	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.274	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.29	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.303	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.286	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.255	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.24	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.238	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.28	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.27	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.2800002	OCHEM	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.2	OCHEM	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.26999998092651	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.25	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.34999990463257	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.30999994277954	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.23999977111816	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.28999996185303	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.26	AttenGpKa training set	0	-1	Cc1cccc(C(=O)O)c1	Cc1cccc(C(=O)[O-])c1	mol5622	Cc1cccc(C(=O)O)c1
4.373	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.367	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.41	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.389	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.377	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.347	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.333	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.325	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.37	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.36	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
3.44	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.3699999	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.405	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.34000015258789	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.36999988555908	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.32000017166138	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
4.40999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1	Cc1ccc(C(=O)[O-])cc1	mol5623	Cc1ccc(C(=O)O)cc1
7.92	IUPAC digitized pKa	0	-1	Cc1ccccc(=O)c1O	Cc1ccccc(=O)c1[O-]	mol10397	Cc1ccccc(=O)c1O
7.9200001	OCHEM	0	-1	Cc1ccccc(=O)c1O	Cc1ccccc(=O)c1[O-]	mol10397	Cc1ccccc(=O)c1O
7.26	IUPAC digitized pKa	0	-1	Cc1cccc(=O)c(O)c1	Cc1cccc(=O)c([O-])c1	mol10398	Cc1cccc(=O)c(O)c1
7.2600002	OCHEM	0	-1	Cc1cccc(=O)c(O)c1	Cc1cccc(=O)c([O-])c1	mol10398	Cc1cccc(=O)c(O)c1
7.32	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(=O)cc1	Cc1ccc([O-])c(=O)cc1	mol10399	Cc1ccc(O)c(=O)cc1
7.3200002	OCHEM	0	-1	Cc1ccc(O)c(=O)cc1	Cc1ccc([O-])c(=O)cc1	mol10399	Cc1ccc(O)c(=O)cc1
3.19	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.14	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
2.91	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
16.39	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H](O)c1ccccc1	O=C(O)[C-]([O-])c1ccccc1,O=C([O-])[C@H]([O-])c1ccccc1,O=C([O-])[C-](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.34	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.41	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.3399999	OCHEM	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.4	OCHEM	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
16.4	OCHEM	-1	-2	O=C([O-])[C@H](O)c1ccccc1	O=C(O)[C-]([O-])c1ccccc1,O=C([O-])[C@H]([O-])c1ccccc1,O=C([O-])[C-](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.41000008583069	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.39000010490417	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
0.769999980926514	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.11	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.12	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.16	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.182	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
2.93	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
2.96	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.15	Datawarrior	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.1500001	OCHEM	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.145	OCHEM	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.2	Baltruschat ChEMBL	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.17000007629395	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.11999988555908	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.10999989509583	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
2.91000008583069	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
3.34999990463257	QSARToolbox	0	-1	O=C(O)COc1ccccc1	O=C([O-])COc1ccccc1	mol737	O=C(O)COc1ccccc1
7.54	IUPAC digitized pKa	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.4	IUPAC digitized pKa	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.27	IUPAC digitized pKa	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.18	IUPAC digitized pKa	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.38	Datawarrior	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.396	OCHEM	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.3800001	OCHEM	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.40000009536743	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.78000020980835	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.38000011444092	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.57000017166138	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
7.39599990844727	QSARToolbox	0	-1	COc1cc(C=O)ccc1O	COc1cc(C=O)ccc1[O-]	mol10404	COc1cc(C=O)ccc1O
2.95	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.6	IUPAC digitized pKa	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.1	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
13.85	IUPAC digitized pKa	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.014	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.82	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.026	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.005	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.998	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.994	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.993	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.02	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.36	Datawarrior	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
2.99	OCHEM	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.95000004768372	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.1400003433228	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.05999994277954	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
2.83999991416931	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.5900001525879	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.17000007629395	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
12.1899995803833	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.09999990463257	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
3.14000010490417	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1O	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	mol1785	Cc1cccc(C(=O)O)c1O
14.6000003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
13.8500003814697	QSARToolbox	-1	-2	Cc1cccc(C(=O)O)c1[O-],Cc1cccc(C(=O)[O-])c1O	Cc1cccc(C(=O)[O-])c1[O-]	mol1785	Cc1cccc(C(=O)O)c1O
3.4	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.45	IUPAC digitized pKa	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.172	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.11	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.97	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.161	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.153	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.147	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.144	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.76	Datawarrior	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.17	OCHEM	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.1099999	OCHEM	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.9799995422363	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.28999996185303	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.539999961853	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.13000011444092	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.95000004768372	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.94000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.17199993133545	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
2.97000002861023	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
13.4499998092651	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	Cc1ccc(C(=O)[O-])c([O-])c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.27	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)c(O)c1	Cc1ccc(C(=O)O)c([O-])c1,Cc1ccc(C(=O)[O-])c(O)c1	mol1786	Cc1ccc(C(=O)O)c(O)c1
3.15	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.35	IUPAC digitized pKa	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.03	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
2.9	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.01	Datawarrior	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.96	Datawarrior	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
4.08	OCHEM	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.15000009536743	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
2.86999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.7399997711182	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.11999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
14.1800003051758	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.14000010490417	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
2.90000009536743	QSARToolbox	0	-1	Cc1ccc(O)c(C(=O)O)c1	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
13.3500003814697	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)O)c1,Cc1ccc(O)c(C(=O)[O-])c1	Cc1ccc([O-])c(C(=O)[O-])c1	mol1787	Cc1ccc(O)c(C(=O)O)c1
3.32	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.16	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.35	Datawarrior	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.3499999	OCHEM	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.3199999332428	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.52999997138977	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.16000008583069	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.14	AttenGpKa training set	0	-1	Cc1cccc(O)c1C(=O)O	Cc1cccc(O)c1C(=O)[O-],Cc1cccc([O-])c1C(=O)O	mol1788	Cc1cccc(O)c1C(=O)O
3.9	IUPAC digitized pKa	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.05	Datawarrior	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.09	OCHEM	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.0500002	OCHEM	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.015	OCHEM	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
3.90000009536743	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.07999992370606	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.09000015258789	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.13000011444092	QSARToolbox	0	-1	COc1ccccc1C(=O)O	COc1ccccc1C(=O)[O-]	mol5618	COc1ccccc1C(=O)O
4.095	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.086	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.06	Datawarrior	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.08	OCHEM	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.0599999	OCHEM	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.088	OCHEM	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.09000015258789	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.0	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.11999988555908	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
3.92000007629395	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.1100001335144	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.90000009536743	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.8600001335144	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1	COc1cccc(C(=O)[O-])c1	mol5619	COc1cccc(C(=O)O)c1
4.496	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.511	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.45	Datawarrior	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.49	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.4499998	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.505	OCHEM	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.46999979019165	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.5	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.40999984741211	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
4.51000022888184	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1	COc1ccc(C(=O)[O-])cc1	mol5620	COc1ccc(C(=O)O)cc1
8.0	IUPAC digitized pKa	0	-1	COc1ccccc(=O)c1O	COc1ccccc(=O)c1[O-]	mol10410	COc1ccccc(=O)c1O
7.24	IUPAC digitized pKa	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
7.2399998	OCHEM	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
8.0	QSARToolbox	0	-1	COc1cccc(=O)c(O)c1	COc1cccc(=O)c([O-])c1	mol10411	COc1cccc(=O)c(O)c1
7.75	IUPAC digitized pKa	0	-1	COc1ccc(O)c(=O)cc1	COc1ccc([O-])c(=O)cc1	mol10412	COc1ccc(O)c(=O)cc1
9.87	IUPAC digitized pKa	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
10.19	IUPAC digitized pKa	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
10.3	Datawarrior	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
9.8	OCHEM	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
10.03	OCHEM	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
10.2	Baltruschat ChEMBL	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
9.786	AttenGpKa training set	0	-1	COC(=O)c1ccccc1O	COC(=O)c1ccccc1[O-]	mol2333	COC(=O)c1ccccc1O
4.25	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.44	IUPAC digitized pKa	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
12.0	IUPAC digitized pKa	-2	-3	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	O=C([O-])Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.48999977111816	QSARToolbox	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.4399995803833	QSARToolbox	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
4.22	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(O)c(O)c1	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
9.58	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(O)c(O)c1,O=C(O)Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c(O)c1	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
12.15	AttenGpKa training set	-2	-3	O=C([O-])Cc1ccc([O-])c(O)c1,O=C([O-])Cc1ccc(O)c([O-])c1,O=C(O)Cc1ccc([O-])c([O-])c1	O=C([O-])Cc1ccc([O-])c([O-])c1	mol744	O=C(O)Cc1ccc(O)c(O)c1
3.02	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1O	O=C(O)COc1ccccc1[O-],O=C([O-])COc1ccccc1O	mol10413	O=C(O)COc1ccccc1O
3.20000004768372	QSARToolbox	0	-1	O=C(O)COc1ccccc1O	O=C(O)COc1ccccc1[O-],O=C([O-])COc1ccccc1O	mol10413	O=C(O)COc1ccccc1O
3.31	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
3.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
3.00999999046326	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
3.25	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(O)c1	COc1ccc(C(=O)O)c([O-])c1,COc1ccc(C(=O)[O-])c(O)c1	mol10414	COc1ccc(C(=O)O)c(O)c1
2.94	IUPAC digitized pKa	0	-1	COc1ccc(O)c(C(=O)O)c1	COc1ccc(O)c(C(=O)[O-])c1,COc1ccc([O-])c(C(=O)O)c1	mol10415	COc1ccc(O)c(C(=O)O)c1
2.86	OCHEM	0	-1	COc1ccc(O)c(C(=O)O)c1	COc1ccc(O)c(C(=O)[O-])c1,COc1ccc([O-])c(C(=O)O)c1	mol10415	COc1ccc(O)c(C(=O)O)c1
4.94	OCHEM	0	-1	COc1ccc(O)c(C(=O)O)c1	COc1ccc(O)c(C(=O)[O-])c1,COc1ccc([O-])c(C(=O)O)c1	mol10415	COc1ccc(O)c(C(=O)O)c1
2.94000005722046	QSARToolbox	0	-1	COc1ccc(O)c(C(=O)O)c1	COc1ccc(O)c(C(=O)[O-])c1,COc1ccc([O-])c(C(=O)O)c1	mol10415	COc1ccc(O)c(C(=O)O)c1
4.47	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
10.1	IUPAC digitized pKa	-1	-2	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	COc1ccc(C(=O)[O-])cc1[O-]	mol10416	COc1ccc(C(=O)O)cc1O
10.0	OCHEM	-1	-2	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	COc1ccc(C(=O)[O-])cc1[O-]	mol10416	COc1ccc(C(=O)O)cc1O
4.46999979019165	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
1.10000002384186	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
4.365	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)cc1O	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	mol10416	COc1ccc(C(=O)O)cc1O
9.58	AttenGpKa training set	-1	-2	COc1ccc(C(=O)O)cc1[O-],COc1ccc(C(=O)[O-])cc1O	COc1ccc(C(=O)[O-])cc1[O-]	mol10416	COc1ccc(C(=O)O)cc1O
4.51	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.39	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.47	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.43	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.39	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.44	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.48	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.36	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.355	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.49	OCHEM	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.4	OCHEM	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.51000022888184	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.30000019073486	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.88000011444092	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.51999998092651	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.46999979019165	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
8.96	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	COc1cc(C(=O)[O-])ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
4.41	AttenGpKa training set	0	-1	COc1cc(C(=O)O)ccc1O	COc1cc(C(=O)[O-])ccc1O,COc1cc(C(=O)O)ccc1[O-]	mol1783	COc1cc(C(=O)O)ccc1O
3.64	IUPAC digitized pKa	0	-1	O=C(O)C1=C(C(=O)O)CC=CC1	O=C([O-])C1=C(C(=O)O)CC=CC1	mol10417	O=C(O)C1=C(C(=O)O)CC=CC1
4.9	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CC=CC1	O=C([O-])C1=C(C(=O)[O-])CC=CC1	mol10417	O=C(O)C1=C(C(=O)O)CC=CC1
4.08	IUPAC digitized pKa	0	-1	O=C(O)C1=CC=CC[C@@H]1C(=O)O	O=C(O)C1=CC=CC[C@@H]1C(=O)[O-],O=C([O-])C1=CC=CC[C@@H]1C(=O)O	mol10418	O=C(O)C1=CC=CCC1C(=O)O
5.02	IUPAC digitized pKa	-1	-2	O=C(O)C1=CC=CC[C@@H]1C(=O)[O-],O=C([O-])C1=CC=CC[C@@H]1C(=O)O	O=C([O-])C1=CC=CC[C@@H]1C(=O)[O-]	mol10418	O=C(O)C1=CC=CCC1C(=O)O
4.06	IUPAC digitized pKa	0	-1	O=C(O)C1=CCC=C[C@@H]1C(=O)O	O=C(O)C1=CCC=C[C@@H]1C(=O)[O-],O=C([O-])C1=CCC=C[C@@H]1C(=O)O	mol10419	O=C(O)C1=CCC=CC1C(=O)O
5.03	IUPAC digitized pKa	-1	-2	O=C(O)C1=CCC=C[C@@H]1C(=O)[O-],O=C([O-])C1=CCC=C[C@@H]1C(=O)O	O=C([O-])C1=CCC=C[C@@H]1C(=O)[O-]	mol10419	O=C(O)C1=CCC=CC1C(=O)O
9.1	IUPAC digitized pKa	0	-1	COC(=O)c1cccc(O)c1O	COC(=O)c1cccc(O)c1[O-],COC(=O)c1cccc([O-])c1O	mol10420	COC(=O)c1cccc(O)c1O
12.94	IUPAC digitized pKa	-1	-2	COC(=O)c1cccc(O)c1[O-],COC(=O)c1cccc([O-])c1O	COC(=O)c1cccc([O-])c1[O-]	mol10420	COC(=O)c1cccc(O)c1O
8.02	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)cc1O	COC(=O)c1ccc(O)cc1[O-],COC(=O)c1ccc([O-])cc1O	mol10421	COC(=O)c1ccc(O)cc1O
11.73	IUPAC digitized pKa	-1	-2	COC(=O)c1ccc(O)cc1[O-],COC(=O)c1ccc([O-])cc1O	COC(=O)c1ccc([O-])cc1[O-]	mol10421	COC(=O)c1ccc(O)cc1O
9.63	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)ccc1O	COC(=O)c1cc([O-])ccc1O,COC(=O)c1cc(O)ccc1[O-]	mol10422	COC(=O)c1cc(O)ccc1O
12.02	IUPAC digitized pKa	-1	-2	COC(=O)c1cc([O-])ccc1O,COC(=O)c1cc(O)ccc1[O-]	COC(=O)c1cc([O-])ccc1[O-]	mol10422	COC(=O)c1cc(O)ccc1O
8.96	IUPAC digitized pKa	0	-1	COC(=O)c1c(O)cccc1O	COC(=O)c1c([O-])cccc1O	mol10423	COC(=O)c1c(O)cccc1O
11.56	IUPAC digitized pKa	-1	-2	COC(=O)c1c([O-])cccc1O	COC(=O)c1c([O-])cccc1[O-]	mol10423	COC(=O)c1c(O)cccc1O
11.3	OCHEM	-1	-2	COC(=O)c1c([O-])cccc1O	COC(=O)c1c([O-])cccc1[O-]	mol10423	COC(=O)c1c(O)cccc1O
9.26	OCHEM	0	-1	COC(=O)c1c(O)cccc1O	COC(=O)c1c([O-])cccc1O	mol10423	COC(=O)c1c(O)cccc1O
8.18	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)c(O)c1	COC(=O)c1ccc(O)c([O-])c1,COC(=O)c1ccc([O-])c(O)c1	mol10424	COC(=O)c1ccc(O)c(O)c1
13.04	IUPAC digitized pKa	-1	-2	COC(=O)c1ccc(O)c([O-])c1,COC(=O)c1ccc([O-])c(O)c1	COC(=O)c1ccc([O-])c([O-])c1	mol10424	COC(=O)c1ccc(O)c(O)c1
8.71	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)cc(O)c1	COC(=O)c1cc([O-])cc(O)c1	mol10425	COC(=O)c1cc(O)cc(O)c1
10.66	IUPAC digitized pKa	-1	-2	COC(=O)c1cc([O-])cc(O)c1	COC(=O)c1cc([O-])cc([O-])c1	mol10425	COC(=O)c1cc(O)cc(O)c1
10.36	OCHEM	-1	-2	COC(=O)c1cc([O-])cc(O)c1	COC(=O)c1cc([O-])cc([O-])c1	mol10425	COC(=O)c1cc(O)cc(O)c1
9.01	OCHEM	0	-1	COC(=O)c1cc(O)cc(O)c1	COC(=O)c1cc([O-])cc(O)c1	mol10425	COC(=O)c1cc(O)cc(O)c1
3.36	IUPAC digitized pKa	0	-1	Cc1cc(=O)c(C(=O)O)c(C)o1	Cc1cc(=O)c(C(=O)[O-])c(C)o1	mol10426	Cc1cc(=O)c(C(=O)O)c(C)o1
5.53	IUPAC digitized pKa	0	-1	CC(=O)c1c(O)cc(C)oc1=O	CC(=O)c1c([O-])cc(C)oc1=O	mol10427	CC(=O)c1c(O)cc(C)oc1=O
5.12	IUPAC digitized pKa	0	-1	CC(=O)c1c(O)cc(C)oc1=O	CC(=O)c1c([O-])cc(C)oc1=O	mol10427	CC(=O)c1c(O)cc(C)oc1=O
6.8	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(=O)c(O)co1	CCOC(=O)c1cc(=O)c([O-])co1	mol10428	CCOC(=O)c1cc(=O)c(O)co1
7.88	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
7.88000011444092	QSARToolbox	0	-1	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
12.2	AttenGpKa training set	-2	-3	COC(=O)c1cc([O-])c([O-])c(O)c1,COC(=O)c1cc([O-])c(O)c([O-])c1	COC(=O)c1cc([O-])c([O-])c([O-])c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
10.0	AttenGpKa training set	-1	-2	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	COC(=O)c1cc([O-])c([O-])c(O)c1,COC(=O)c1cc([O-])c(O)c([O-])c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
7.865	AttenGpKa training set	0	-1	COC(=O)c1cc(O)c(O)c(O)c1	COC(=O)c1cc([O-])c(O)c(O)c1,COC(=O)c1cc(O)c([O-])c(O)c1	mol10429	COC(=O)c1cc(O)c(O)c(O)c1
10.2	IUPAC digitized pKa	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.27	IUPAC digitized pKa	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.235	OCHEM	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.1999998092651	QSARToolbox	0	-1	CCc1ccccc1O	CCc1ccccc1[O-]	mol1855	CCc1ccccc1O
10.069	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.374	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.289	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.21	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.137	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.006	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.949	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.895	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.846	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.802	IUPAC digitized pKa	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.07	OCHEM	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.0695	OCHEM	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
9.89999961853027	QSARToolbox	0	-1	CCc1cccc(O)c1	CCc1cccc([O-])c1	mol1847	CCc1cccc(O)c1
10.18	IUPAC digitized pKa	0	-1	CCc1ccc(O)cc1	CCc1ccc([O-])cc1	mol2564	CCc1ccc(O)cc1
10.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCc1ccc(O)cc1	CCc1ccc([O-])cc1	mol2564	CCc1ccc(O)cc1
10.21	OCHEM	0	-1	CCc1ccc(O)cc1	CCc1ccc([O-])cc1	mol2564	CCc1ccc(O)cc1
10.195	OCHEM	0	-1	CCc1ccc(O)cc1	CCc1ccc([O-])cc1	mol2564	CCc1ccc(O)cc1
10.544	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.54	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.57	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.863	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.772	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.693	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.613	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.477	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.376	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.51	Datawarrior	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.5	OCHEM	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.542	OCHEM	0	-1	Cc1cccc(O)c1C	Cc1cccc([O-])c1C	mol1365	Cc1cccc(O)c1C
10.595	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.6	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.63	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.916	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.824	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.748	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.668	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.529	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.424	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.56	Datawarrior	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.58	OCHEM	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.45	OCHEM	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.5975	OCHEM	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.6000003814697	QSARToolbox	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.61	AttenGpKa training set	0	-1	Cc1ccc(O)c(C)c1	Cc1ccc([O-])c(C)c1	mol2459	Cc1ccc(O)c(C)c1
10.41	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.404	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.46	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.712	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.623	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.549	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.472	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.335	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.235	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.36	Datawarrior	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.22	OCHEM	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.4	OCHEM	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.407	OCHEM	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.315	AttenGpKa training set	0	-1	Cc1ccc(C)c(O)c1	Cc1ccc(C)c([O-])c1	mol2460	Cc1ccc(C)c(O)c1
10.65	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.615	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.63	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.59	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.66	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.92	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.835	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.757	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.684	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.549	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.456	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.6	Datawarrior	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.3999996185303	QSARToolbox	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.57333333	AttenGpKa training set	0	-1	Cc1cccc(C)c1O	Cc1cccc(C)c1[O-]	mol1366	Cc1cccc(C)c1O
10.36	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.356	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.43	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.656	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.569	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.498	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.422	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.291	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.197	IUPAC digitized pKa	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.32	Datawarrior	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.4	OCHEM	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.358	OCHEM	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(O)cc1C	Cc1ccc([O-])cc1C	mol2148	Cc1ccc(O)cc1C
10.19	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.203	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.23	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.5	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.416	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.343	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.27	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.14	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.044	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.13	Datawarrior	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.15	OCHEM	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.2	OCHEM	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.1965	OCHEM	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
10.1999998092651	QSARToolbox	0	-1	Cc1cc(C)cc(O)c1	Cc1cc(C)cc([O-])c1	mol1367	Cc1cc(C)cc(O)c1
15.1	IUPAC digitized pKa	0	-1	OCCOc1ccccc1	[O-]CCOc1ccccc1	mol711	OCCOc1ccccc1
14.6	OCHEM	0	-1	OCCOc1ccccc1	[O-]CCOc1ccccc1	mol711	OCCOc1ccccc1
15.1000003814697	QSARToolbox	0	-1	OCCOc1ccccc1	[O-]CCOc1ccccc1	mol711	OCCOc1ccccc1
10.109	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.447	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.355	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.269	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.186	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.034	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
9.964	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
9.898	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
9.834	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
9.775	IUPAC digitized pKa	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.11	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.1	OCHEM	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
10.1000003814697	QSARToolbox	0	-1	CCOc1ccccc1O	CCOc1ccccc1[O-]	mol2229	CCOc1ccccc1O
9.655	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.54	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.953	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.868	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.791	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.72	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.595	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.491	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.446	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.406	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.369	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.337	IUPAC digitized pKa	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.64999961853027	QSARToolbox	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
9.66	AttenGpKa training set	0	-1	CCOc1cccc(O)c1	CCOc1cccc([O-])c1	mol2550	CCOc1cccc(O)c1
10.13	IUPAC digitized pKa	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.23	Datawarrior	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.1	OCHEM	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.3	OCHEM	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.1000003814697	QSARToolbox	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
10.21666667	AttenGpKa training set	0	-1	CCOc1ccc(O)cc1	CCOc1ccc([O-])cc1	mol468	CCOc1ccc(O)cc1
9.74	IUPAC digitized pKa	0	-1	COc1c(C)cccc1O	COc1c(C)cccc1[O-]	mol10430	COc1c(C)cccc1O
9.73999977111816	QSARToolbox	0	-1	COc1c(C)cccc1O	COc1c(C)cccc1[O-]	mol10430	COc1c(C)cccc1O
10.28	IUPAC digitized pKa	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
10.21	IUPAC digitized pKa	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
10.3	OCHEM	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
10.245	OCHEM	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
10.3000001907349	QSARToolbox	0	-1	COc1cc(C)ccc1O	COc1cc(C)ccc1[O-]	mol10431	COc1cc(C)ccc1O
9.93	IUPAC digitized pKa	0	-1	COc1ccc(C)cc1O	COc1ccc(C)cc1[O-]	mol10432	COc1ccc(C)cc1O
9.93000030517578	QSARToolbox	0	-1	COc1ccc(C)cc1O	COc1ccc(C)cc1[O-]	mol10432	COc1ccc(C)cc1O
10.36	IUPAC digitized pKa	0	-1	COc1cccc(C)c1O	COc1cccc(C)c1[O-]	mol10433	COc1cccc(C)c1O
10.21	IUPAC digitized pKa	0	-1	COc1cccc(C)c1O	COc1cccc(C)c1[O-]	mol10433	COc1cccc(C)c1O
10.285	OCHEM	0	-1	COc1cccc(C)c1O	COc1cccc(C)c1[O-]	mol10433	COc1cccc(C)c1O
9.38	IUPAC digitized pKa	0	-1	COc1ccc(C)c(O)c1	COc1ccc(C)c([O-])c1	mol10434	COc1ccc(C)c(O)c1
9.38000011444092	QSARToolbox	0	-1	COc1ccc(C)c(O)c1	COc1ccc(C)c([O-])c1	mol10434	COc1ccc(C)c(O)c1
10.31	IUPAC digitized pKa	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.21	IUPAC digitized pKa	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.12	IUPAC digitized pKa	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.16	Datawarrior	0	-1	COc1ccc(O)c(C)c1	COc1ccc([O-])c(C)c1	mol10435	COc1ccc(O)c(C)c1
10.43	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1C	COc1ccc([O-])cc1C	mol10436	COc1ccc(O)cc1C
10.31	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1C	COc1ccc([O-])cc1C	mol10436	COc1ccc(O)cc1C
10.18	IUPAC digitized pKa	0	-1	COc1ccc(O)cc1C	COc1ccc([O-])cc1C	mol10436	COc1ccc(O)cc1C
10.24	Datawarrior	0	-1	COc1ccc(O)cc1C	COc1ccc([O-])cc1C	mol10436	COc1ccc(O)cc1C
4.2	IUPAC digitized pKa	0	-1	CC1(C)C(=O)CC(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)CC1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
9.73	IUPAC digitized pKa	-1	-2	CC1(C)C(=O)[CH-]C(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)[CH-]C1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
4.1999998	OCHEM	0	-1	CC1(C)C(=O)CC(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)CC1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
9.7299995	OCHEM	-1	-2	CC1(C)C(=O)[CH-]C(=O)CC1=O	CC1(C)C(=O)[CH-]C(=O)[CH-]C1=O	mol10438	CC1(C)C(=O)CC(=O)CC1=O
9.69	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.75	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.63	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.57	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.52	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.46	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.41	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.36	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.31	IUPAC digitized pKa	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.77	Datawarrior	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.79	OCHEM	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.7700005	OCHEM	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.77000045776367	QSARToolbox	0	-1	OCc1ccc(O)c(CO)c1	[O-]c1ccc(CO)cc1CO	mol10439	OCc1ccc(O)c(CO)c1
9.345	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.517	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.458	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.402	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.292	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.237	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.185	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.136	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.086	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.038	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
8.988	IUPAC digitized pKa	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.34	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.35	OCHEM	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.34000015258789	QSARToolbox	0	-1	COc1cc(O)cc(OC)c1	COc1cc([O-])cc(OC)c1	mol1771	COc1cc(O)cc(OC)c1
9.97	IUPAC digitized pKa	0	-1	COc1cccc(CO)c1O	COc1cccc(CO)c1[O-]	mol10440	COc1cccc(CO)c1O
9.97000026702881	QSARToolbox	0	-1	COc1cccc(CO)c1O	COc1cccc(CO)c1[O-]	mol10440	COc1cccc(CO)c1O
3.75	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.08	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.3	IUPAC digitized pKa	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
6.2	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
4.05	OCHEM	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.9	OCHEM	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.00999999046326	QSARToolbox	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.77	AttenGpKa training set	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.155	AttenGpKa training set	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
4.34	IUPAC digitized pKa	0	-1	O=C(O)C1=CCCC[C@@H]1C(=O)O	O=C([O-])C1=CCCC[C@@H]1C(=O)O,O=C(O)C1=CCCC[C@@H]1C(=O)[O-]	mol10442	O=C(O)C1=CCCCC1C(=O)O
5.31	IUPAC digitized pKa	-1	-2	O=C([O-])C1=CCCC[C@@H]1C(=O)O,O=C(O)C1=CCCC[C@@H]1C(=O)[O-]	O=C([O-])C1=CCCC[C@@H]1C(=O)[O-]	mol10442	O=C(O)C1=CCCCC1C(=O)O
4.34	OCHEM	-1	-2	O=C([O-])C1=CCCC[C@@H]1C(=O)O,O=C(O)C1=CCCC[C@@H]1C(=O)[O-]	O=C([O-])C1=CCCC[C@@H]1C(=O)[O-]	mol10442	O=C(O)C1=CCCCC1C(=O)O
3.75	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
6.77	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
3.89000010490417	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
6.79	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
3.89	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10443	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O
3.89	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)O	mol10444	O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O
5.82	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)[O-]	mol10444	O=C(O)[C@@H]1CC=CC[C@H]1C(=O)O
4.17	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
5.8	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
4.2	OCHEM	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
3.95000004768372	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@H]1C(=O)O	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
5.80999994277954	QSARToolbox	-1	-2	O=C(O)[C@H]1CC=CC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[O-]	mol10445	O=C(O)C1CC=CCC1C(=O)O
2.94	IUPAC digitized pKa	0	-1	COC(=O)C1=C(C(=O)O)CCC1	COC(=O)C1=C(C(=O)[O-])CCC1	mol10446	COC(=O)C1=C(C(=O)O)CCC1
3.46	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2	mol10447	O=C(O)C1C2CCC(O2)C1C(=O)O
5.13	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2CC[C@@H]1O2	mol10447	O=C(O)C1C2CCC(O2)C1C(=O)O
3.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2	mol10447	O=C(O)C1C2CCC(O2)C1C(=O)O
4.49	IUPAC digitized pKa	1	0	Cc1nc(C)c2[nH]c(C)[nH+]c2n1,Cc1nc2[nH+]c(C)nc(C)c2[nH]1,Cc1nc2nc(C)[nH+]c(C)c2[nH]1	Cc1nc(C)c2[nH]c(C)nc2n1	mol10448	Cc1nc(C)c2[nH]c(C)nc2n1
9.9	IUPAC digitized pKa	0	-1	Cc1nc(C)c2[nH]c(C)nc2n1	Cc1nc(C)c2[n-]c(C)nc2n1	mol10448	Cc1nc(C)c2[nH]c(C)nc2n1
4.89	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
4.876	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
4.8899999	OCHEM	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
4.8899998664856	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@H](CC1)C2	O=C([O-])[C@]12CC[C@H](CC1)C2	mol10449	O=C(O)C12CCC(CC1)C2
5.27	IUPAC digitized pKa	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.25	IUPAC digitized pKa	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.03	Caine	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.21	Datawarrior	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.15	OCHEM	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
5.15000009536743	QSARToolbox	0	-1	CC1(C)CC(=O)CC(=O)C1	CC1(C)CC(=O)[CH-]C(=O)C1,CC1(C)[CH-]C(=O)CC(=O)C1	mol2727	CC1(C)CC(=O)CC(=O)C1
10.09	IUPAC digitized pKa	0	-1	CC(=O)[C@H]1CCCCC1=O	[CH2-]C(=O)[C@H]1CCCCC1=O,CC(=O)[C@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol10450	CC(=O)C1CCCCC1=O
10.21	Datawarrior	0	-1	CC(=O)[C@H]1CCCCC1=O	[CH2-]C(=O)[C@H]1CCCCC1=O,CC(=O)[C@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol10450	CC(=O)C1CCCCC1=O
9.89	AttenGpKa training set	0	-1	CC(=O)[C@H]1CCCCC1=O	[CH2-]C(=O)[C@H]1CCCCC1=O,CC(=O)[C@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol10450	CC(=O)C1CCCCC1=O
2.53	IUPAC digitized pKa	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
2.54	Datawarrior	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
2.53999996185303	QSARToolbox	0	-1	CC(C)(C)CC#CC(=O)O	CC(C)(C)CC#CC(=O)[O-]	mol10451	CC(C)(C)CC#CC(=O)O
4.71	IUPAC digitized pKa	0	-1	O=C(O)CC[C@H]1CCCC1=O	O=C([O-])CC[C@H]1CCCC1=O	mol10452	O=C(O)CCC1CCCC1=O
4.76	IUPAC digitized pKa	0	-1	O=C(O)CCC[C@H]1CCOC1=O	O=C([O-])CCC[C@H]1CCOC1=O	mol10453	O=C(O)CCCC1CCOC1=O
4.75	AttenGpKa training set	0	-1	O=C(O)CCC[C@H]1CCOC1=O	O=C([O-])CCC[C@H]1CCOC1=O	mol10453	O=C(O)CCCC1CCOC1=O
3.3	IUPAC digitized pKa	0	-1	CCC(C(=O)O)=C(CC)C(=O)O	CCC(C(=O)[O-])=C(CC)C(=O)O	mol10454	CCC(C(=O)O)=C(CC)C(=O)O
6.2	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])=C(CC)C(=O)O	CCC(C(=O)[O-])=C(CC)C(=O)[O-]	mol10454	CCC(C(=O)O)=C(CC)C(=O)O
4.34	IUPAC digitized pKa	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
5.51	IUPAC digitized pKa	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
3.82999992370605	QSARToolbox	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
5.55000019073486	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol10455	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
4.44	IUPAC digitized pKa	0	-1	CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@@H]1C(=O)O	mol10456	CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O
5.56	IUPAC digitized pKa	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	mol10456	CC1(C)[C@@H](C(=O)O)C[C@@H]1C(=O)O
4.44	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.89	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.25	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.74	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.76999998092651	QSARToolbox	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
6.825	AttenGpKa training set	-1	-2	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.39	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1C(=O)[O-]	mol10457	O=C(O)[C@H]1CCCC[C@H]1C(=O)O
4.3	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
6.06	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)[O-]	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
4.1	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
5.96	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)[O-]	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
4.24	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
5.995	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1C(=O)[O-]	mol10458	O=C(O)[C@@H]1CCCC[C@H]1C(=O)O
7.49	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)C(=O)OCC	CCOC(=O)[CH-]C(=O)C(=O)OCC	mol10459	CCOC(=O)CC(=O)C(=O)OCC
3.99	IUPAC digitized pKa	0	-1	O=C(O)CCC(CCC(=O)O)C(=O)O	O=C(O)CCC(CCC(=O)O)C(=O)[O-],O=C([O-])CCC(CCC(=O)O)C(=O)O	mol10460	O=C(O)CCC(CCC(=O)O)C(=O)O
4.88	IUPAC digitized pKa	-1	-2	O=C(O)CCC(CCC(=O)O)C(=O)[O-],O=C([O-])CCC(CCC(=O)O)C(=O)O	O=C([O-])CCC(CCC(=O)O)C(=O)[O-],O=C([O-])CCC(CCC(=O)[O-])C(=O)O	mol10460	O=C(O)CCC(CCC(=O)O)C(=O)O
5.63	IUPAC digitized pKa	-2	-3	O=C([O-])CCC(CCC(=O)O)C(=O)[O-],O=C([O-])CCC(CCC(=O)[O-])C(=O)O	O=C([O-])CCC(CCC(=O)[O-])C(=O)[O-]	mol10460	O=C(O)CCC(CCC(=O)O)C(=O)O
8.95	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)CC(C)C	[CH2-]C(=O)CC(=O)CC(C)C,CC(=O)CC(=O)[CH-]C(C)C,CC(=O)[CH-]C(=O)CC(C)C	mol10461	CC(=O)CC(=O)CC(C)C
9.07	Datawarrior	0	-1	CC(=O)CC(=O)CC(C)C	[CH2-]C(=O)CC(=O)CC(C)C,CC(=O)CC(=O)[CH-]C(C)C,CC(=O)[CH-]C(=O)CC(C)C	mol10461	CC(=O)CC(=O)CC(C)C
9.0699997	OCHEM	0	-1	CC(=O)CC(=O)CC(C)C	[CH2-]C(=O)CC(=O)CC(C)C,CC(=O)CC(=O)[CH-]C(C)C,CC(=O)[CH-]C(=O)CC(C)C	mol10461	CC(=O)CC(=O)CC(C)C
11.8	IUPAC digitized pKa	0	-1	CC(=O)[C@@H](C)C(=O)C(C)C	CC(=O)[C-](C)C(=O)C(C)C,CC(=O)[C@@H](C)C(=O)[C-](C)C,[CH2-]C(=O)[C@@H](C)C(=O)C(C)C	mol10462	CC(=O)C(C)C(=O)C(C)C
10.0	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
9.94	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
10.11	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
10.01	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
9.89	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
9.9399996	OCHEM	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
9.9399995803833	QSARToolbox	0	-1	CC(=O)CC(=O)C(C)(C)C	CC(=O)[CH-]C(=O)C(C)(C)C,[CH2-]C(=O)CC(=O)C(C)(C)C	mol10463	CC(=O)CC(=O)C(C)(C)C
12.85	IUPAC digitized pKa	0	-1	CC(=O)C(C(C)=O)C(C)C	[CH2-]C(=O)C(C(C)=O)C(C)C,CC(=O)[C-](C(C)=O)C(C)C	mol10464	CC(=O)C(C(C)=O)C(C)C
4.21	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.102	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.983	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.959	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
3.987	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.024	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.062	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.107	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.133	IUPAC digitized pKa	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.04	Datawarrior	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.2	OCHEM	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.03999996185303	QSARToolbox	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.125	AttenGpKa training set	0	-1	O=C(O)C1(O)CCCCCC1	O=C([O-])C1(O)CCCCCC1	mol10465	O=C(O)C1(O)CCCCCC1
4.66	IUPAC digitized pKa	0	-1	CO[C@H]1CC[C@H](C(=O)O)CC1	CO[C@H]1CC[C@H](C(=O)[O-])CC1	mol10466	CO[C@H]1CC[C@H](C(=O)O)CC1
13.0	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.87	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.74	Datawarrior	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.6999998092651	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.7399997711182	QSARToolbox	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
12.7	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](CC)C(C)=O	CCOC(=O)[C-](CC)C(C)=O,[CH2-]C(=O)[C@H](CC)C(=O)OCC	mol10467	CCOC(=O)C(CC)C(C)=O
13.06	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](C)C(=O)CC	CCOC(=O)[C-](C)C(=O)CC,C[CH-]C(=O)[C@@H](C)C(=O)OCC	mol10468	CCOC(=O)C(C)C(=O)CC
13.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)C(=O)CC	CCOC(=O)[C-](C)C(=O)CC,C[CH-]C(=O)[C@@H](C)C(=O)OCC	mol10468	CCOC(=O)C(C)C(=O)CC
3.56	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.41	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
4.2	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.75	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
3.5	OCHEM	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
3.9	OCHEM	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.28000020980835	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
3.525	AttenGpKa training set	0	-1	CC(C)(C(=O)O)C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
7.345	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(C)(C)C(=O)O	CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	mol10469	CC(C)(C(=O)O)C(C)(C)C(=O)O
4.52	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)[O-]	mol10470	O=C(O)CCCCCCC(=O)O
5.5	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.53	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)[O-]	mol10470	O=C(O)CCCCCCC(=O)O
5.52	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.52	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.82	OCHEM	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.2	OCHEM	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.51000022888184	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
5.385	AttenGpKa training set	0	-1	O=C(O)CCCCCCC(=O)O	O=C([O-])CCCCCCC(=O)O	mol10470	O=C(O)CCCCCCC(=O)O
4.28	IUPAC digitized pKa	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
5.51	IUPAC digitized pKa	-1	-2	CC(C)C(CC(=O)[O-])CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)[O-]	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.3	OCHEM	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.615	OCHEM	-1	-2	CC(C)C(CC(=O)[O-])CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)[O-]	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.30000019073486	QSARToolbox	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.32999992370606	QSARToolbox	0	-1	CC(C)C(CC(=O)O)CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)O	mol10471	CC(C)C(CC(=O)O)CC(=O)O
5.51000022888184	QSARToolbox	-1	-2	CC(C)C(CC(=O)[O-])CC(=O)O	CC(C)C(CC(=O)[O-])CC(=O)[O-]	mol10471	CC(C)C(CC(=O)O)CC(=O)O
4.32	IUPAC digitized pKa	0	-1	CCCC(CC(=O)O)CC(=O)O	CCCC(CC(=O)[O-])CC(=O)O	mol10472	CCCC(CC(=O)O)CC(=O)O
5.46	IUPAC digitized pKa	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
4.61	OCHEM	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
4.30999994277954	QSARToolbox	0	-1	CCCC(CC(=O)O)CC(=O)O	CCCC(CC(=O)[O-])CC(=O)O	mol10472	CCCC(CC(=O)O)CC(=O)O
5.3899998664856	QSARToolbox	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
4.315	AttenGpKa training set	0	-1	CCCC(CC(=O)O)CC(=O)O	CCCC(CC(=O)[O-])CC(=O)O	mol10472	CCCC(CC(=O)O)CC(=O)O
5.925	AttenGpKa training set	-1	-2	CCCC(CC(=O)[O-])CC(=O)O	CCCC(CC(=O)[O-])CC(=O)[O-]	mol10472	CCCC(CC(=O)O)CC(=O)O
2.03	IUPAC digitized pKa	0	-1	CCC(C(=O)O)(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)O)C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
8.1	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)[O-])C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
2.18	IUPAC digitized pKa	0	-1	CCC(C(=O)O)(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)O)C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
7.93	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)[O-])C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
2.02	IUPAC digitized pKa	0	-1	CCC(C(=O)O)(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)O)C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
8.29	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)[O-])C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
2.52	IUPAC digitized pKa	0	-1	CCC(C(=O)O)(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)O)C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
8.73	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)C(C)C	CCC(C(=O)[O-])(C(=O)[O-])C(C)C	mol10473	CCC(C(=O)O)(C(=O)O)C(C)C
3.45	IUPAC digitized pKa	0	-1	CC(C)(OC(C)(C)C(=O)O)C(=O)O	CC(C)(OC(C)(C)C(=O)O)C(=O)[O-]	mol10474	CC(C)(OC(C)(C)C(=O)O)C(=O)O
5.32	IUPAC digitized pKa	-1	-2	CC(C)(OC(C)(C)C(=O)O)C(=O)[O-]	CC(C)(OC(C)(C)C(=O)[O-])C(=O)[O-]	mol10474	CC(C)(OC(C)(C)C(=O)O)C(=O)O
2.72	IUPAC digitized pKa	0	-1	CC(C)CCC(O)(C(=O)O)C(=O)O	CC(C)CCC(O)(C(=O)[O-])C(=O)O	mol10475	CC(C)CCC(O)(C(=O)O)C(=O)O
4.78	IUPAC digitized pKa	-1	-2	CC(C)CCC(O)(C(=O)[O-])C(=O)O	CC(C)CCC(O)(C(=O)[O-])C(=O)[O-]	mol10475	CC(C)CCC(O)(C(=O)O)C(=O)O
3.64	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	mol10476	CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O
3.64000010490417	QSARToolbox	0	-1	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	CCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	mol10476	CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O
1.44	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F	mol10477	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
1.44000005722046	QSARToolbox	0	-1	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F	mol10477	O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
2.94	IUPAC digitized pKa	-1	-2	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]	mol10478	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
2.64	OCHEM	-1	-2	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]	mol10478	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
1.25999999046326	QSARToolbox	0	-1	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	mol10478	O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
2.0	IUPAC digitized pKa	0	-1	Cc1c(F)c(F)c(C(=O)O)c(F)c1F	Cc1c(F)c(F)c(C(=O)[O-])c(F)c1F	mol746	Cc1c(F)c(F)c(C(=O)O)c(F)c1F
3.72	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)c(=O)cc1	N#Cc1ccc([O-])c(=O)cc1	mol10482	N#Cc1ccc(O)c(=O)cc1
3.41	IUPAC digitized pKa	0	-1	N#Cc1ccccc(=O)c1O	N#Cc1ccccc(=O)c1[O-]	mol10483	N#Cc1ccccc(=O)c1O
5.17	IUPAC digitized pKa	0	-1	Cc1c(Br)cc(Br)c(O)c(=O)c1Br	Cc1c(Br)cc(Br)c([O-])c(=O)c1Br	mol10484	Cc1c(Br)cc(Br)c(O)c(=O)c1Br
7.0	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.13	Datawarrior	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.1300001	OCHEM	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.5	OCHEM	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.09999990463257	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.32000017166138	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
5.98999977111816	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
6.21	AttenGpKa training set	0	-1	O=C1c2ccccc2C(=O)N1O	O=C1c2ccccc2C(=O)N1[O-]	mol697	O=C1c2ccccc2C(=O)N1O
2.38	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)c(C(=O)O)c1	N#Cc1ccc(O)c(C(=O)[O-])c1,N#Cc1ccc([O-])c(C(=O)O)c1	mol10485	N#Cc1ccc(O)c(C(=O)O)c1
2.38000011444092	QSARToolbox	0	-1	N#Cc1ccc(O)c(C(=O)O)c1	N#Cc1ccc(O)c(C(=O)[O-])c1,N#Cc1ccc([O-])c(C(=O)O)c1	mol10485	N#Cc1ccc(O)c(C(=O)O)c1
2.35	IUPAC digitized pKa	0	-1	N#Cc1ccc(C(=O)O)c(O)c1	N#Cc1ccc(C(=O)O)c([O-])c1,N#Cc1ccc(C(=O)[O-])c(O)c1	mol10486	N#Cc1ccc(C(=O)O)c(O)c1
2.34999990463257	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)c(O)c1	N#Cc1ccc(C(=O)O)c([O-])c1,N#Cc1ccc(C(=O)[O-])c(O)c1	mol10486	N#Cc1ccc(C(=O)O)c(O)c1
2.6	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1Cl	O=C([O-])COc1ccc(Cl)c(Cl)c1Cl	mol10487	O=C(O)COc1ccc(Cl)c(Cl)c1Cl
2.59999990463257	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1Cl	O=C([O-])COc1ccc(Cl)c(Cl)c1Cl	mol10487	O=C(O)COc1ccc(Cl)c(Cl)c1Cl
2.833	IUPAC digitized pKa	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.85	IUPAC digitized pKa	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.83	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.8499999	OCHEM	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.8415	OCHEM	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.82999992370605	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.83299994468689	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.84999990463257	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
4.15000009536743	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
2.47	AttenGpKa training set	0	-1	O=C(O)COc1cc(Cl)c(Cl)cc1Cl	O=C([O-])COc1cc(Cl)c(Cl)cc1Cl	mol2264	O=C(O)COc1cc(Cl)c(Cl)cc1Cl
4.49	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(Cl)c1C(=O)O,O=C(O)c1cccc(Cl)c1C(=O)[O-]	O=C([O-])c1cccc(Cl)c1C(=O)[O-]	mol10488	O=C(O)c1cccc(Cl)c1C(=O)O
2.0	OCHEM	0	-1	O=C(O)c1cccc(Cl)c1C(=O)O	O=C([O-])c1cccc(Cl)c1C(=O)O,O=C(O)c1cccc(Cl)c1C(=O)[O-]	mol10488	O=C(O)c1cccc(Cl)c1C(=O)O
4.48999977111816	QSARToolbox	-1	-2	O=C([O-])c1cccc(Cl)c1C(=O)O,O=C(O)c1cccc(Cl)c1C(=O)[O-]	O=C([O-])c1cccc(Cl)c1C(=O)[O-]	mol10488	O=C(O)c1cccc(Cl)c1C(=O)O
2.27	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(Br)c1C(=O)O	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
4.35	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	O=C([O-])c1cccc(Br)c1C(=O)[O-]	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1C(=O)O	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
4.34999990463257	QSARToolbox	-1	-2	O=C(O)c1cccc(Br)c1C(=O)[O-],O=C([O-])c1cccc(Br)c1C(=O)O	O=C([O-])c1cccc(Br)c1C(=O)[O-]	mol10489	O=C(O)c1cccc(Br)c1C(=O)O
2.5	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)cc1C(=O)O	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
4.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	O=C([O-])c1ccc(Br)cc1C(=O)[O-]	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
2.8	OCHEM	0	-1	O=C(O)c1ccc(Br)cc1C(=O)O	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])c1cc(Br)ccc1C(=O)O,O=C([O-])c1ccc(Br)cc1C(=O)O	O=C([O-])c1ccc(Br)cc1C(=O)[O-]	mol10490	O=C(O)c1ccc(Br)cc1C(=O)O
2.11	IUPAC digitized pKa	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.48	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
3.93	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
3.9300000667572	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.46000003814697	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.42000007629395	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
1.89999997615814	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
2.0	QSARToolbox	-1	-2	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
1.91	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)[O-],O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)O	mol10491	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
4.12	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.11999988555908	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
2.0	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
2.22	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
8.26	IUPAC digitized pKa	0	-1	N#Cc1ccc(C(=O)NO)cc1	N#Cc1ccc(C(=O)N[O-])cc1	mol10494	N#Cc1ccc(C(=O)NO)cc1
8.16	IUPAC digitized pKa	0	-1	N#Cc1ccc(C(=O)NO)cc1	N#Cc1ccc(C(=O)N[O-])cc1	mol10494	N#Cc1ccc(C(=O)NO)cc1
10.12	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c[nH]c2ccccc12	O=[N+]([O-])c1c[n-]c2ccccc12	mol10496	O=[N+]([O-])c1c[nH]c2ccccc12
14.75	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
14.8999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
14.8800001144409	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2[nH]ccc2c1	O=[N+]([O-])c1ccc2[n-]ccc2c1	mol7693	O=[N+]([O-])c1ccc2[nH]ccc2c1
9.52	IUPAC digitized pKa	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
9.67	Datawarrior	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
12.3	Datawarrior	-1	-2	O=c1[n-]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[n-]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
9.6700001	OCHEM	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
9.52000045776367	QSARToolbox	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
9.75	QSARToolbox	0	-1	O=c1[nH]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[nH]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
12.3000001907349	QSARToolbox	-1	-2	O=c1[n-]c2ccccc2[nH]c1=O	O=c1[n-]c2ccccc2[n-]c1=O	mol10497	O=c1[nH]c2ccccc2[nH]c1=O
4.6	IUPAC digitized pKa	0	-1	CC(=O)c1cc(Cl)c(O)c(Cl)c1	CC(=O)c1cc(Cl)c([O-])c(Cl)c1	mol10498	CC(=O)c1cc(Cl)c(O)c(Cl)c1
4.5	AttenGpKa training set	0	-1	CC(=O)c1cc(Cl)c(O)c(Cl)c1	CC(=O)c1cc(Cl)c([O-])c(Cl)c1	mol10498	CC(=O)c1cc(Cl)c(O)c(Cl)c1
5.59	IUPAC digitized pKa	0	-1	Cc1ccc(Br)c(O)c(=O)c1Br	Cc1ccc(Br)c([O-])c(=O)c1Br	mol10499	Cc1ccc(Br)c(O)c(=O)c1Br
5.17	OCHEM	0	-1	Cc1ccc(Br)c(O)c(=O)c1Br	Cc1ccc(Br)c([O-])c(=O)c1Br	mol10499	Cc1ccc(Br)c(O)c(=O)c1Br
5.35	IUPAC digitized pKa	0	-1	Cc1cc(Br)c(O)c(=O)c(Br)c1	Cc1cc(Br)c([O-])c(=O)c(Br)c1	mol10500	Cc1cc(Br)c(O)c(=O)c(Br)c1
5.59	OCHEM	0	-1	Cc1cc(Br)c(O)c(=O)c(Br)c1	Cc1cc(Br)c([O-])c(=O)c(Br)c1	mol10500	Cc1cc(Br)c(O)c(=O)c(Br)c1
2.896	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.86	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.9	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.78	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.93	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.73	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.64	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.77	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.8699999	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.878	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.90000009536743	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.89599990844727	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.85999989509583	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
4.26999998092651	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.77999997138977	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1Cl	O=C([O-])COc1ccc(Cl)cc1Cl	mol11	O=C(O)COc1ccc(Cl)cc1Cl
2.94	IUPAC digitized pKa	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
2.94000005722046	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
4.32999992370606	QSARToolbox	0	-1	O=C(O)COc1cc(Cl)ccc1Cl	O=C([O-])COc1cc(Cl)ccc1Cl	mol10501	O=C(O)COc1cc(Cl)ccc1Cl
3.3	IUPAC digitized pKa	0	-1	O=C(O)COc1c(Cl)cccc1Cl	O=C([O-])COc1c(Cl)cccc1Cl	mol10502	O=C(O)COc1c(Cl)cccc1Cl
3.29999995231628	QSARToolbox	0	-1	O=C(O)COc1c(Cl)cccc1Cl	O=C([O-])COc1c(Cl)cccc1Cl	mol10502	O=C(O)COc1c(Cl)cccc1Cl
2.92	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1	O=C([O-])COc1ccc(Cl)c(Cl)c1	mol10503	O=C(O)COc1ccc(Cl)c(Cl)c1
2.92000007629395	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c(Cl)c1	O=C([O-])COc1ccc(Cl)c(Cl)c1	mol10503	O=C(O)COc1ccc(Cl)c(Cl)c1
2.88	IUPAC digitized pKa	0	-1	O=C1CS(=O)(=O)c2ccccc21	O=C1[CH-]S(=O)(=O)c2ccccc21	mol10504	O=C1CS(=O)(=O)c2ccccc21
7.65	AttenGpKa training set	0	-1	O=C1CS(=O)(=O)c2ccccc21	O=C1[CH-]S(=O)(=O)c2ccccc21	mol10504	O=C1CS(=O)(=O)c2ccccc21
2.4	IUPAC digitized pKa	0	-1	Cn1cnc2[nH+]c(C(=O)[O-])c(=O)[nH]c2c1=O,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,Cn1c[nH+]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O	Cn1cnc2nc(C(=O)[O-])c(=O)[nH]c2c1=O,Cn1cnc2nc(C(=O)O)c(=O)[n-]c2c1=O	mol10505	Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O
6.75	IUPAC digitized pKa	-1	-2	Cn1cnc2nc(C(=O)[O-])c(=O)[nH]c2c1=O,Cn1cnc2nc(C(=O)O)c(=O)[n-]c2c1=O	Cn1cnc2nc(C(=O)[O-])c(=O)[n-]c2c1=O	mol10505	Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O
2.0	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2[nH+]c(C(=O)[O-])c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21	Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[nH]c21,Cn1c(=O)[n-]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[n-]c21	mol10506	Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21
6.15	IUPAC digitized pKa	-1	-2	Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[nH]c21,Cn1c(=O)[n-]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[n-]c21	Cn1c(=O)[n-]c(=O)c2nc(C(=O)O)c(=O)[n-]c21,Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[n-]c21,Cn1c(=O)[n-]c(=O)c2nc(C(=O)[O-])c(=O)[nH]c21	mol10506	Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21
10.75	IUPAC digitized pKa	1	0	Cn1c(=O)[nH]c(=O)c2[nH+]c(C(=O)O)c(=O)[nH]c21	Cn1c(=O)[nH]c(=O)c2[nH+]c(C(=O)[O-])c(=O)[nH]c21,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21	mol10506	Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21
1.8	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)[O-])[nH+]c2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O	Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)O)nc2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)O)nc2c1=O	mol10507	Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O
6.0	IUPAC digitized pKa	-1	-2	Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)O)nc2c1=O,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)O)nc2c1=O	Cn1c(=O)[n-]c2[n-]c(=O)c(C(=O)O)nc2c1=O,Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O	mol10507	Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O
10.6	IUPAC digitized pKa	-2	-3	Cn1c(=O)[n-]c2[n-]c(=O)c(C(=O)O)nc2c1=O,Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O,Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O	Cn1c(=O)[n-]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O	mol10507	Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O
1.8	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)[O-])[nH+]c21,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(C(=O)O)nc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(C(=O)O)nc21	mol10508	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21
7.11	IUPAC digitized pKa	-1	-2	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(C(=O)O)nc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(C(=O)O)nc21	Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[n-]c(=O)c2[n-]c(=O)c(C(=O)O)nc21	mol10508	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21
10.32	IUPAC digitized pKa	-2	-3	Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[n-]c(=O)c2[nH]c(=O)c(C(=O)[O-])nc21,Cn1c(=O)[n-]c(=O)c2[n-]c(=O)c(C(=O)O)nc21	Cn1c(=O)[n-]c(=O)c2[n-]c(=O)c(C(=O)[O-])nc21	mol10508	Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21
1.9	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2[nH+]c(C(=O)[O-])c(=O)[nH]c2c1=O	Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)O)c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[n-]c2c1=O	mol10509	Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O
7.52	IUPAC digitized pKa	-1	-2	Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)O)c(=O)[nH]c2c1=O,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[n-]c2c1=O	Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)O)c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O	mol10509	Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O
10.2	IUPAC digitized pKa	-2	-3	Cn1c(=O)[nH]c2nc(C(=O)[O-])c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)O)c(=O)[n-]c2c1=O,Cn1c(=O)[n-]c2nc(C(=O)[O-])c(=O)[nH]c2c1=O	Cn1c(=O)[n-]c2nc(C(=O)[O-])c(=O)[n-]c2c1=O	mol10509	Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O
3.26	IUPAC digitized pKa	0	-1	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10510	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.11	IUPAC digitized pKa	0	-1	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10510	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.1	OCHEM	0	-1	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10510	CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.35	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(C[C-]([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol10511	O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
16.13	IUPAC digitized pKa	0	-1	Brc1ccc2[nH]ccc2c1	Brc1ccc2[n-]ccc2c1	mol10514	Brc1ccc2[nH]ccc2c1
16.3	IUPAC digitized pKa	0	-1	Fc1cccc2[nH]ccc12	Fc1cccc2[n-]ccc12	mol10515	Fc1cccc2[nH]ccc12
16.3	IUPAC digitized pKa	0	-1	Fc1ccc2[nH]ccc2c1	Fc1ccc2[n-]ccc2c1	mol10516	Fc1ccc2[nH]ccc2c1
6.9	IUPAC digitized pKa	0	-1	S=c1[nH]c2ccccc2[nH]c1=S	S=c1[n-]c2ccccc2[nH]c1=S	mol10517	S=c1[nH]c2ccccc2[nH]c1=S
9.9	IUPAC digitized pKa	-1	-2	S=c1[n-]c2ccccc2[nH]c1=S	S=c1[n-]c2ccccc2[n-]c1=S	mol10517	S=c1[nH]c2ccccc2[nH]c1=S
4.98	IUPAC digitized pKa	0	-1	S=C1NN[C@H](c2ccccc2)S1	S=C1[N-]N[C@H](c2ccccc2)S1	mol10518	S=C1NNC(c2ccccc2)S1
11.9	IUPAC digitized pKa	0	-1	O[C@H](c1ccccc1)C(F)(F)F	[O-][C@H](c1ccccc1)C(F)(F)F	mol10519	OC(c1ccccc1)C(F)(F)F
11.8999996185303	QSARToolbox	0	-1	O[C@H](c1ccccc1)C(F)(F)F	[O-][C@H](c1ccccc1)C(F)(F)F	mol10519	OC(c1ccccc1)C(F)(F)F
7.4	IUPAC digitized pKa	0	-1	COc1ccc(O)c(C#N)c1	COc1ccc([O-])c(C#N)c1	mol10520	COc1ccc(O)c(C#N)c1
6.6	IUPAC digitized pKa	0	-1	COc1cccc(O)c1C#N	COc1cccc([O-])c1C#N	mol10521	COc1cccc(O)c1C#N
8.4	IUPAC digitized pKa	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
8.25	IUPAC digitized pKa	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
8.3100004	OCHEM	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
8.39999961853027	QSARToolbox	0	-1	O=C(C=NO)c1ccccc1	O=C(C=N[O-])c1ccccc1	mol10522	O=C(C=NO)c1ccccc1
7.37	IUPAC digitized pKa	0	-1	CC(=O)Nc1nc(=O)c2nccnc2[nH]1	CC(=O)Nc1nc(=O)c2nccnc2[n-]1	mol10523	CC(=O)Nc1nc(=O)c2nccnc2[nH]1
4.11	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.125	OCHEM	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.1100001335144	QSARToolbox	0	-1	O=C(O)Cc1cccc(Cl)c1	O=C([O-])Cc1cccc(Cl)c1	mol1232	O=C(O)Cc1cccc(Cl)c1
4.177	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
4.19	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
4.18385	OCHEM	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
4.17770004272461	QSARToolbox	0	-1	O=C(O)Cc1ccc(Cl)cc1	O=C([O-])Cc1ccc(Cl)cc1	mol1236	O=C(O)Cc1ccc(Cl)cc1
6.41	IUPAC digitized pKa	0	-1	Cc1ccc(=O)c(O)c(Br)c1	Cc1ccc(=O)c([O-])c(Br)c1	mol10541	Cc1ccc(=O)c(O)c(Br)c1
6.4099998	OCHEM	0	-1	Cc1ccc(=O)c(O)c(Br)c1	Cc1ccc(=O)c([O-])c(Br)c1	mol10541	Cc1ccc(=O)c(O)c(Br)c1
6.3	IUPAC digitized pKa	0	-1	Cc1ccc(Br)c(O)c(=O)c1	Cc1ccc(Br)c([O-])c(=O)c1	mol10542	Cc1ccc(Br)c(O)c(=O)c1
6.3000002	OCHEM	0	-1	Cc1ccc(Br)c(O)c(=O)c1	Cc1ccc(Br)c([O-])c(=O)c1	mol10542	Cc1ccc(Br)c(O)c(=O)c1
6.355	AttenGpKa training set	0	-1	Cc1ccc(Br)c(O)c(=O)c1	Cc1ccc(Br)c([O-])c(=O)c1	mol10542	Cc1ccc(Br)c(O)c(=O)c1
6.6	IUPAC digitized pKa	0	-1	Cc1cc(=O)c(O)ccc1Br	Cc1cc(=O)c([O-])ccc1Br	mol10543	Cc1cc(=O)c(O)ccc1Br
6.5999999	OCHEM	0	-1	Cc1cc(=O)c(O)ccc1Br	Cc1cc(=O)c([O-])ccc1Br	mol10543	Cc1cc(=O)c(O)ccc1Br
4.13	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
4.01999998092651	QSARToolbox	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
4.13000011444092	QSARToolbox	0	-1	O=C(O)Cc1cccc(F)c1	O=C([O-])Cc1cccc(F)c1	mol2335	O=C(O)Cc1cccc(F)c1
4.218	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.24	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.25	OCHEM	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.23	OCHEM	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
4.22	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(F)cc1	O=C([O-])Cc1ccc(F)cc1	mol1873	O=C(O)Cc1ccc(F)cc1
9.1	IUPAC digitized pKa	0	-1	O=[N+]([O-])C=Cc1cccc(O)c1	O=[N+]([O-])C=Cc1cccc([O-])c1	mol10551	O=[N+]([O-])C=Cc1cccc(O)c1
9.0500002	OCHEM	0	-1	O=[N+]([O-])C=Cc1cccc(O)c1	O=[N+]([O-])C=Cc1cccc([O-])c1	mol10551	O=[N+]([O-])C=Cc1cccc(O)c1
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])C=Cc1cccc(O)c1	O=[N+]([O-])C=Cc1cccc([O-])c1	mol10551	O=[N+]([O-])C=Cc1cccc(O)c1
7.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])C=Cc1ccc(O)cc1	O=[N+]([O-])C=Cc1ccc([O-])cc1	mol10552	O=[N+]([O-])C=Cc1ccc(O)cc1
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])C=Cc1ccc(O)cc1	O=[N+]([O-])C=Cc1ccc([O-])cc1	mol10552	O=[N+]([O-])C=Cc1ccc(O)cc1
2.96	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.05	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.04999995231628	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
2.96000003814697	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
4.42999982833862	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.5	QSARToolbox	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
3.02	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1Cl	O=C([O-])COc1ccccc1Cl	mol10553	O=C(O)COc1ccccc1Cl
2.97	IUPAC digitized pKa	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.04	IUPAC digitized pKa	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.07	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.055	OCHEM	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.0699999332428	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
2.97000002861023	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.70000004768372	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Cl)c1	O=C([O-])COc1cccc(Cl)c1	mol10554	O=C(O)COc1cccc(Cl)c1
3.009	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.99	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.0	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.91	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.18	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.04	OCHEM	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.55999994277954	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.99000000953674	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.00999999046326	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
2.97000002861023	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)cc1	O=C([O-])COc1ccc(Cl)cc1	mol466	O=C(O)COc1ccc(Cl)cc1
3.31	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)c1ccccc1Cl	O=C([O-])[C@@H](O)c1ccccc1Cl	mol10555	O=C(O)C(O)c1ccccc1Cl
3.30999994277954	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1Cl	O=C([O-])[C@@H](O)c1ccccc1Cl	mol10555	O=C(O)C(O)c1ccccc1Cl
3.15	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](O)c1ccc(Cl)cc1	mol10556	O=C(O)C(O)c1ccc(Cl)cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](O)c1ccc(Cl)cc1	mol10556	O=C(O)C(O)c1ccc(Cl)cc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](O)c1ccc(Cl)cc1	mol10556	O=C(O)C(O)c1ccc(Cl)cc1
7.45	IUPAC digitized pKa	0	-1	O=C(CCl)c1ccc(O)c(O)c1	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
11.54	IUPAC digitized pKa	-1	-2	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	O=C(CCl)c1ccc([O-])c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
7.4	AttenGpKa training set	0	-1	O=C(CCl)c1ccc(O)c(O)c1	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
12.0	AttenGpKa training set	-1	-2	O=C(CCl)c1ccc([O-])c(O)c1,O=C(CCl)c1ccc(O)c([O-])c1	O=C(CCl)c1ccc([O-])c([O-])c1	mol10557	O=C(CCl)c1ccc(O)c(O)c1
6.73	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)c(Cl)c1	COC(=O)c1ccc([O-])c(Cl)c1	mol10558	COC(=O)c1ccc(O)c(Cl)c1
6.88000011444092	QSARToolbox	0	-1	COC(=O)c1ccc(O)c(Cl)c1	COC(=O)c1ccc([O-])c(Cl)c1	mol10558	COC(=O)c1ccc(O)c(Cl)c1
6.88	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)c(Cl)c1	COC(=O)c1ccc([O-])c(Cl)c1	mol10558	COC(=O)c1ccc(O)c(Cl)c1
3.04	IUPAC digitized pKa	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.095	Hunt	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.065	OCHEM	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.08999991416931	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.07	AttenGpKa training set	0	-1	O=C(O)COc1cccc(Br)c1	O=C([O-])COc1cccc(Br)c1	mol1830	O=C(O)COc1cccc(Br)c1
3.32	IUPAC digitized pKa	0	-1	O=C(O)[C@@H](O)c1ccccc1Br	O=C([O-])[C@@H](O)c1ccccc1Br	mol10559	O=C(O)C(O)c1ccccc1Br
3.3199999332428	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1Br	O=C([O-])[C@@H](O)c1ccccc1Br	mol10559	O=C(O)C(O)c1ccccc1Br
3.06	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
2.87	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.15	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.105	OCHEM	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
2.86999988555908	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@H](O)c1ccc(Br)cc1	mol10560	O=C(O)C(O)c1ccc(Br)cc1
3.14	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccc(I)cc1	O=C([O-])[C@H](O)c1ccc(I)cc1	mol10561	O=C(O)C(O)c1ccc(I)cc1
3.14000010490417	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(I)cc1	O=C([O-])[C@H](O)c1ccc(I)cc1	mol10561	O=C(O)C(O)c1ccc(I)cc1
3.3	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1F	O=C([O-])[C@H](O)c1ccccc1F	mol10563	O=C(O)C(O)c1ccccc1F
3.29999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1F	O=C([O-])[C@H](O)c1ccccc1F	mol10563	O=C(O)C(O)c1ccccc1F
3.19	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccc(F)cc1	O=C([O-])[C@H](O)c1ccc(F)cc1	mol10564	O=C(O)C(O)c1ccc(F)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc(F)cc1	O=C([O-])[C@H](O)c1ccc(F)cc1	mol10564	O=C(O)C(O)c1ccc(F)cc1
1.14	IUPAC digitized pKa	0	-1	O=P(O)(O)C#Cc1ccccc1	O=P([O-])(O)C#Cc1ccccc1	mol10565	O=P(O)(O)C#Cc1ccccc1
6.3	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C#Cc1ccccc1	O=P([O-])([O-])C#Cc1ccccc1	mol10565	O=P(O)(O)C#Cc1ccccc1
3.97	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
3.96	OCHEM	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
3.97000002861023	QSARToolbox	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
3.95000004768372	QSARToolbox	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
3.935	AttenGpKa training set	0	-1	O=C(O)Cc1cccc([N+](=O)[O-])c1	O=C([O-])Cc1cccc([N+](=O)[O-])c1	mol2575	O=C(O)Cc1cccc([N+](=O)[O-])c1
6.78	IUPAC digitized pKa	0	-1	CC(=O)c1cccc([N+](=O)[O-])c1O	CC(=O)c1cccc([N+](=O)[O-])c1[O-]	mol10566	CC(=O)c1cccc([N+](=O)[O-])c1O
6.59	IUPAC digitized pKa	0	-1	CC(=O)c1cccc([N+](=O)[O-])c1O	CC(=O)c1cccc([N+](=O)[O-])c1[O-]	mol10566	CC(=O)c1cccc([N+](=O)[O-])c1O
5.09	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)c([N+](=O)[O-])c1	CC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10567	CC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.0900002	OCHEM	0	-1	CC(=O)c1ccc(O)c([N+](=O)[O-])c1	CC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10567	CC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.09000015258789	QSARToolbox	0	-1	CC(=O)c1ccc(O)c([N+](=O)[O-])c1	CC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10567	CC(=O)c1ccc(O)c([N+](=O)[O-])c1
3.71	IUPAC digitized pKa	0	-1	COC(=O)c1ccnc(C(=O)O)c1,COC(=O)c1cc[nH+]c(C(=O)[O-])c1	COC(=O)c1ccnc(C(=O)[O-])c1	mol10576	COC(=O)c1ccnc(C(=O)O)c1
3.62	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(C(=O)O)nc1,COC(=O)c1ccc(C(=O)[O-])[nH+]c1	COC(=O)c1ccc(C(=O)[O-])nc1	mol10577	COC(=O)c1ccc(C(=O)O)nc1
2.65	IUPAC digitized pKa	0	-1	COC(=O)c1cccc(C(=O)O)n1,COC(=O)c1cccc(C(=O)[O-])[nH+]1	COC(=O)c1cccc(C(=O)[O-])n1	mol10578	COC(=O)c1cccc(C(=O)O)n1
2.91	IUPAC digitized pKa	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
1.1	OCHEM	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.93	OCHEM	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.95000004768372	QSARToolbox	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.91000008583069	QSARToolbox	0	-1	O=C(O)COc1cccc([N+](=O)[O-])c1	O=C([O-])COc1cccc([N+](=O)[O-])c1	mol1825	O=C(O)COc1cccc([N+](=O)[O-])c1
2.81	IUPAC digitized pKa	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.89	Datawarrior	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.8900001	OCHEM	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.893	Hunt	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.85	OCHEM	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.89000010490417	QSARToolbox	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
2.80999994277954	QSARToolbox	0	-1	O=C(O)COc1ccc([N+](=O)[O-])cc1	O=C([O-])COc1ccc([N+](=O)[O-])cc1	mol1817	O=C(O)COc1ccc([N+](=O)[O-])cc1
4.77	IUPAC digitized pKa	0	-1	COc1cc([N+](=O)[O-])cc(C=O)c1O	COc1cc([N+](=O)[O-])cc(C=O)c1[O-]	mol10579	COc1cc([N+](=O)[O-])cc(C=O)c1O
4.2	IUPAC digitized pKa	0	-1	COc1cc(C=O)cc([N+](=O)[O-])c1O	COc1cc(C=O)cc([N+](=O)[O-])c1[O-]	mol10580	COc1cc(C=O)cc([N+](=O)[O-])c1O
6.15	IUPAC digitized pKa	0	-1	COC(=O)c1ccc([N+](=O)[O-])c(O)c1	COC(=O)c1ccc([N+](=O)[O-])c([O-])c1	mol10582	COC(=O)c1ccc([N+](=O)[O-])c(O)c1
5.4	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)c([N+](=O)[O-])c1	COC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10583	COC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.4000001	OCHEM	0	-1	COC(=O)c1ccc(O)c([N+](=O)[O-])c1	COC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10583	COC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.40000009536743	QSARToolbox	0	-1	COC(=O)c1ccc(O)c([N+](=O)[O-])c1	COC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10583	COC(=O)c1ccc(O)c([N+](=O)[O-])c1
2.58	IUPAC digitized pKa	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
10.3	IUPAC digitized pKa	-1	-2	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1[O-]	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
2.57999992370605	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
1.29999995231628	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
2.05	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-],COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
4.12	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
6.0	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
2.77	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
3.89	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])c1ccccc1C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10586	O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-]
3.77	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1	O=[N+]([O-])c1cccc(C[C-]([N+](=O)[O-])[N+](=O)[O-])c1	mol10587	O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1
2.36	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1	CCOC(=O)c1cc(=O)c([O-])c([N+](=O)[O-])o1	mol10588	CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1
2.6	IUPAC digitized pKa	0	-1	CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1	CC(=O)OCc1cc(=O)c([O-])c([N+](=O)[O-])o1	mol10589	CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1
1.38	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10590	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.57	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10590	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.3925	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10590	Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.0	IUPAC digitized pKa	0	-1	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10591	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.002	AttenGpKa training set	0	-1	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10591	CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
7.41	IUPAC digitized pKa	0	-1	Cc1nc2cnc(=O)[nH]c2n(C)c1=O	Cc1nc2cnc(=O)[n-]c2n(C)c1=O	mol10598	Cc1nc2cnc(=O)[nH]c2n(C)c1=O
7.81	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)nc[nH]c2n(C)c1=O	Cc1nc2c(=O)nc[n-]c2n(C)c1=O	mol10599	Cc1nc2c(=O)nc[nH]c2n(C)c1=O
3.568	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.37	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.38	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.52	Datawarrior	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
2.66	OCHEM	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.51999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
3.49	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1	O=C([O-])CSc1ccccc1	mol10601	O=C(O)CSc1ccccc1
8.88	IUPAC digitized pKa	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
8.8800001	OCHEM	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
8.88000011444092	QSARToolbox	0	-1	CC(=O)Sc1ccc(O)cc1	CC(=O)Sc1ccc([O-])cc1	mol10602	CC(=O)Sc1ccc(O)cc1
5.33	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(S)cc1	COC(=O)c1ccc([S-])cc1	mol10603	COC(=O)c1ccc(S)cc1
6.69999980926514	QSARToolbox	0	-1	COC(=O)c1ccc(S)cc1	COC(=O)c1ccc([S-])cc1	mol10603	COC(=O)c1ccc(S)cc1
3.75	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1	O=C([O-])C[Se]c1ccccc1	mol10604	O=C(O)C[Se]c1ccccc1
8.55	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccc[se]1	CC(=O)[CH-]C(=O)c1ccc[se]1,[CH2-]C(=O)CC(=O)c1ccc[se]1	mol10605	CC(=O)CC(=O)c1ccc[se]1
8.38	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccc[se]1	CC(=O)[CH-]C(=O)c1ccc[se]1,[CH2-]C(=O)CC(=O)c1ccc[se]1	mol10605	CC(=O)CC(=O)c1ccc[se]1
8.5500002	OCHEM	0	-1	CC(=O)CC(=O)c1ccc[se]1	CC(=O)[CH-]C(=O)c1ccc[se]1,[CH2-]C(=O)CC(=O)c1ccc[se]1	mol10605	CC(=O)CC(=O)c1ccc[se]1
4.14	IUPAC digitized pKa	0	-1	O=C([O-])C[C@H]1NC(=O)Nc2[nH+]ccnc21,O=C([O-])C[C@H]1NC(=O)Nc2ncc[nH+]c21,O=C(O)C[C@H]1NC(=O)Nc2nccnc21	O=C([O-])C[C@H]1NC(=O)Nc2nccnc21	mol10607	O=C(O)CC1NC(=O)Nc2nccnc21
5.83	IUPAC digitized pKa	0	-1	Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O	Cn1c(=O)c2[n-]c(=O)cnc2n(C)c1=O	mol10608	Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O
6.52	IUPAC digitized pKa	0	-1	Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C	Cc1nc2c([nH]c1=O)c(=O)[n-]c(=O)n2C,Cc1nc2c([n-]c1=O)c(=O)[nH]c(=O)n2C	mol10609	Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C
10.25	IUPAC digitized pKa	-1	-2	Cc1nc2c([nH]c1=O)c(=O)[n-]c(=O)n2C,Cc1nc2c([n-]c1=O)c(=O)[nH]c(=O)n2C	Cc1nc2c([n-]c1=O)c(=O)[n-]c(=O)n2C	mol10609	Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C
6.85	IUPAC digitized pKa	0	-1	Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O	Cc1nc2[n-]c(=O)n(C)c(=O)c2[nH]c1=O,Cc1nc2[nH]c(=O)n(C)c(=O)c2[n-]c1=O	mol10610	Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O
9.9	IUPAC digitized pKa	-1	-2	Cc1nc2[n-]c(=O)n(C)c(=O)c2[nH]c1=O,Cc1nc2[nH]c(=O)n(C)c(=O)c2[n-]c1=O	Cc1nc2[n-]c(=O)n(C)c(=O)c2[n-]c1=O	mol10610	Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O
4.17	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)n(C)c(O)nc2nc1[O-],Cc1nc2c(=O)n(C)c(O)[nH+]c2nc1[O-],Cc1[nH+]c2c(=O)n(C)c([O-])nc2nc1O,Cc1nc2c(=O)n(C)c([O-])nc2[nH+]c1O,Cc1nc2c(=O)n(C)c(O)nc2nc1O	Cc1nc2c(=O)n(C)c(O)nc2nc1[O-],Cc1nc2c(=O)n(C)c([O-])nc2nc1O,Cc1[nH+]c2c(=O)n(C)c([O-])nc2nc1[O-]	mol8140	Cc1nc2c(=O)n(C)c(O)nc2nc1O
10.42	IUPAC digitized pKa	-1	-2	Cc1nc2c(=O)n(C)c(O)nc2nc1[O-],Cc1nc2c(=O)n(C)c([O-])nc2nc1O,Cc1[nH+]c2c(=O)n(C)c([O-])nc2nc1[O-]	Cc1nc2c(=O)n(C)c([O-])nc2nc1[O-]	mol8140	Cc1nc2c(=O)n(C)c(O)nc2nc1O
4.26	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(O)nc([O-])nc2n(C)c1=O,Cc1nc2c([O-])nc(O)[nH+]c2n(C)c1=O,Cc1nc2c(O)nc(O)nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc(O)nc2n(C)c1=O	Cc1nc2c([O-])nc(O)nc2n(C)c1=O,Cc1nc2c(O)nc([O-])nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc([O-])nc2n(C)c1=O	mol8141	Cc1nc2c(O)nc(O)nc2n(C)c1=O
13.2	IUPAC digitized pKa	-1	-2	Cc1nc2c([O-])nc(O)nc2n(C)c1=O,Cc1nc2c(O)nc([O-])nc2n(C)c1=O,Cc1[nH+]c2c([O-])nc([O-])nc2n(C)c1=O	Cc1nc2c([O-])nc([O-])nc2n(C)c1=O	mol8141	Cc1nc2c(O)nc(O)nc2n(C)c1=O
8.51	IUPAC digitized pKa	0	-1	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O	Cn1c(=O)c2c(=O)cn[n-]c2n(C)c1=O	mol10611	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O
8.5100002	OCHEM	0	-1	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O	Cn1c(=O)c2c(=O)cn[n-]c2n(C)c1=O	mol10611	Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O
3.76	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(CC(=O)O)s1	CC(=O)c1ccc(CC(=O)[O-])s1	mol10612	CC(=O)c1ccc(CC(=O)O)s1
3.8	Datawarrior	0	-1	CC(=O)c1ccc(CC(=O)O)s1	CC(=O)c1ccc(CC(=O)[O-])s1	mol10612	CC(=O)c1ccc(CC(=O)O)s1
2.732	IUPAC digitized pKa	0	-1	O=C(O)C[S@+]([O-])c1ccccc1	O=C([O-])C[S@+]([O-])c1ccccc1	mol10613	O=C(O)C[S+]([O-])c1ccccc1
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1ccccc1	O=C([O-])C[S@+]([O-])c1ccccc1	mol10613	O=C(O)C[S+]([O-])c1ccccc1
2.695	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1ccccc1	O=C([O-])C[S@+]([O-])c1ccccc1	mol10613	O=C(O)C[S+]([O-])c1ccccc1
6.71	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1	CC(=O)Nc1ccc([N+](=O)[O-])c([O-])c1	mol10615	CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1
6.78	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	mol10616	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1
6.7800002	OCHEM	0	-1	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	mol10616	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1
6.78000020980835	QSARToolbox	0	-1	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1	CC(=O)Nc1ccc([O-])c([N+](=O)[O-])c1	mol10616	CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1
4.54	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-]	O=[N+]([O-])[C-](Cc1ccccc1)[N+](=O)[O-]	mol10617	O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-]
13.0	IUPAC digitized pKa	0	-1	COC(=O)Nc1ccc([N+](=O)[O-])cc1	COC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol10618	COC(=O)Nc1ccc([N+](=O)[O-])cc1
13.1000003814697	QSARToolbox	0	-1	COC(=O)Nc1ccc([N+](=O)[O-])cc1	COC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol10618	COC(=O)Nc1ccc([N+](=O)[O-])cc1
4.49	IUPAC digitized pKa	0	-1	O=C(O)C[C@H]1Nc2c([nH]cnc2=O)NC1=O,O=C([O-])C[C@H]1[NH2+]c2c([nH]cnc2=O)NC1=O,O=C([O-])C[C@H]1Nc2c([nH]c[nH+]c2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([nH]cnc2=O)NC1=O,O=C(O)C[C@H]1Nc2c([n-]cnc2=O)NC1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
8.59	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H]1Nc2c([nH]cnc2=O)NC1=O,O=C(O)C[C@H]1Nc2c([n-]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
11.0	AttenGpKa training set	-2	-3	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)[N-]C1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
3.83	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O	Cn1c(=O)[n-]c2c([nH]c(=O)c(=O)n2C)c1=O,Cn1c(=O)[nH]c2c([n-]c(=O)c(=O)n2C)c1=O	mol10620	Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O
2.513	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1ccccc1	O=C([O-])CS(=O)(=O)c1ccccc1	mol10621	O=C(O)CS(=O)(=O)c1ccccc1
2.44	OCHEM	0	-1	O=C(O)CS(=O)(=O)c1ccccc1	O=C([O-])CS(=O)(=O)c1ccccc1	mol10621	O=C(O)CS(=O)(=O)c1ccccc1
2.4765	AttenGpKa training set	0	-1	O=C(O)CS(=O)(=O)c1ccccc1	O=C([O-])CS(=O)(=O)c1ccccc1	mol10621	O=C(O)CS(=O)(=O)c1ccccc1
2.37	IUPAC digitized pKa	0	-1	CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-],CCc1c[n+](O)c(C(=O)[O-])cc1[N+](=O)[O-]	CCc1c[n+]([O-])c(C(=O)[O-])cc1[N+](=O)[O-]	mol10623	CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-]
2.78	IUPAC digitized pKa	-1	-2	Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
13.08	IUPAC digitized pKa	-2	-3	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
2.55	IUPAC digitized pKa	-1	-2	Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
12.74	IUPAC digitized pKa	-2	-3	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
2.97000002861023	QSARToolbox	-1	-2	Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
13.2700004577637	QSARToolbox	-2	-3	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O,Cc1cc(S(=O)(=O)[O-])cc(C(=O)O)c1[O-],Cc1cc(S(=O)(=O)O)cc(C(=O)[O-])c1[O-]	Cc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1[O-]	mol10624	Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
11.35	IUPAC digitized pKa	0	-1	C/C(=N\O)c1ccccc1	C/C(=N\[O-])c1ccccc1	mol10625	C/C(=N\O)c1ccccc1
11.48	AttenGpKa training set	0	-1	C/C(=N\O)c1ccccc1	C/C(=N\[O-])c1ccccc1	mol10625	C/C(=N\O)c1ccccc1
9.702	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
10.006	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.929	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.851	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.778	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.634	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.569	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.511	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.459	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.41	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.361	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.321	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.55	OCHEM	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.69999980926514	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.72000026702881	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
10.34	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1Cl	Cc1cc([O-])cc(C)c1Cl	mol2015	Cc1cc(O)cc(C)c1Cl
9.81	IUPAC digitized pKa	0	-1	Cc1cc(Br)cc(C)c1O	Cc1cc(Br)cc(C)c1[O-]	mol10630	Cc1cc(Br)cc(C)c1O
9.8100004196167	QSARToolbox	0	-1	Cc1cc(Br)cc(C)c1O	Cc1cc(Br)cc(C)c1[O-]	mol10630	Cc1cc(Br)cc(C)c1O
9.72	AttenGpKa training set	0	-1	Cc1cc(Br)cc(C)c1O	Cc1cc(Br)cc(C)c1[O-]	mol10630	Cc1cc(Br)cc(C)c1O
10.46	IUPAC digitized pKa	0	-1	Cc1cc(F)cc(C)c1O	Cc1cc(F)cc(C)c1[O-]	mol10631	Cc1cc(F)cc(C)c1O
10.36	AttenGpKa training set	0	-1	Cc1cc(F)cc(C)c1O	Cc1cc(F)cc(C)c1[O-]	mol10631	Cc1cc(F)cc(C)c1O
9.59	IUPAC digitized pKa	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.49	IUPAC digitized pKa	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.38	Datawarrior	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.3800001	OCHEM	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.6	OCHEM	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.38000011444092	QSARToolbox	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
9.44	AttenGpKa training set	0	-1	CC(=O)Nc1cccc(O)c1	CC(=O)Nc1cccc([O-])c1	mol10632	CC(=O)Nc1cccc(O)c1
8.1	IUPAC digitized pKa	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.36	Datawarrior	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.3599997	OCHEM	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.38000011444092	QSARToolbox	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.34000015258789	QSARToolbox	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
8.26	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccccc1	CC(=O)N([O-])c1ccccc1	mol10633	CC(=O)N(O)c1ccccc1
9.2	IUPAC digitized pKa	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.26	Datawarrior	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.2600002	OCHEM	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.19	Hunt	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.32999992370606	QSARToolbox	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.1899995803833	QSARToolbox	0	-1	O=C(Cc1ccccc1)NO	O=C(Cc1ccccc1)N[O-]	mol2005	O=C(Cc1ccccc1)NO
9.05	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.93	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.9	Datawarrior	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.8999996	OCHEM	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.89999961853027	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.89000034332275	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.93000030517578	QSARToolbox	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
8.945	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NO)cc1	Cc1ccc(C(=O)N[O-])cc1	mol713	Cc1ccc(C(=O)NO)cc1
7.56	IUPAC digitized pKa	0	-1	Cc1cc(N=O)cc(C)c1O	Cc1cc(N=O)cc(C)c1[O-]	mol10640	Cc1cc(N=O)cc(C)c1O
7.58	AttenGpKa training set	0	-1	Cc1cc(N=O)cc(C)c1O	Cc1cc(N=O)cc(C)c1[O-]	mol10640	Cc1cc(N=O)cc(C)c1O
8.04	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1N=O	Cc1cc([O-])cc(C)c1N=O	mol10641	Cc1cc(O)cc(C)c1N=O
5.94	IUPAC digitized pKa	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
5.86	Datawarrior	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
5.8600001	OCHEM	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
5.8600001335144	QSARToolbox	0	-1	CCc1ccc(C(=O)O)nc1,CCc1ccc(C(=O)[O-])[nH+]c1	CCc1ccc(C(=O)[O-])nc1	mol10642	CCc1ccc(C(=O)O)nc1
8.0	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O	Cc1nc2c(=O)n(C)c(N)nc2[n-]c1=O	mol10643	Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O
8.9	IUPAC digitized pKa	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.8999996	OCHEM	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.5	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.88000011444092	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
8.89999961853027	QSARToolbox	0	-1	COc1ccccc1C(=O)NO	COc1ccccc1C(=O)N[O-]	mol10644	COc1ccccc1C(=O)NO
9.15	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
8.91	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
9.03	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
9.0	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
8.76000022888184	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
8.97000026702881	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
6.1399998664856	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
9.02999973297119	QSARToolbox	0	-1	COc1ccc(C(=O)NO)cc1	COc1ccc(C(=O)N[O-])cc1	mol2324	COc1ccc(C(=O)NO)cc1
7.07	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.22	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.19	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.2199998	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.07000017166138	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.21999979019165	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.13000011444092	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
7.69999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc(C)c1O	Cc1cc([N+](=O)[O-])cc(C)c1[O-]	mol1838	Cc1cc([N+](=O)[O-])cc(C)c1O
6.62	IUPAC digitized pKa	0	-1	CCOc1cc[nH+]c(C(=O)[O-])c1,CCOc1ccnc(C(=O)O)c1	CCOc1ccnc(C(=O)[O-])c1	mol10645	CCOc1ccnc(C(=O)O)c1
8.75	IUPAC digitized pKa	0	-1	Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O	Cn1c(N)nc2c([n-]c(=O)c(=O)n2C)c1=O	mol10646	Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O
2.0	IUPAC digitized pKa	0	-1	O=P(O)(O)C=Cc1ccccc1	O=P([O-])(O)C=Cc1ccccc1	mol10647	O=P(O)(O)C=Cc1ccccc1
7.1	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C=Cc1ccccc1	O=P([O-])([O-])C=Cc1ccccc1	mol10647	O=P(O)(O)C=Cc1ccccc1
7.09999990463257	QSARToolbox	-1	-2	O=P([O-])(O)C=Cc1ccccc1	O=P([O-])([O-])C=Cc1ccccc1	mol10647	O=P(O)(O)C=Cc1ccccc1
6.09	IUPAC digitized pKa	0	-1	CCOC(=O)c1nc(C=O)c(N)[nH]c1=O	CCOC(=O)c1nc(C=O)c(N)[n-]c1=O	mol10648	CCOC(=O)c1nc(C=O)c(N)[nH]c1=O
3.13	IUPAC digitized pKa	0	-1	S=C(S)NCc1ccccc1	S=C([S-])NCc1ccccc1	mol10649	S=C(S)NCc1ccccc1
2.99	IUPAC digitized pKa	0	-1	S=C(S)NCc1ccccc1	S=C([S-])NCc1ccccc1	mol10649	S=C(S)NCc1ccccc1
3.09	IUPAC digitized pKa	1	0	[NH3+]NC(=O)Cc1ccccc1	NNC(=O)Cc1ccccc1	mol10650	NNC(=O)Cc1ccccc1
13.17	IUPAC digitized pKa	0	-1	NNC(=O)Cc1ccccc1	NNC(=O)[CH-]c1ccccc1,N[N-]C(=O)Cc1ccccc1	mol10650	NNC(=O)Cc1ccccc1
3.15	IUPAC digitized pKa	1	0	Cc1ccc(C(=O)N[NH3+])cc1	Cc1ccc(C(=O)NN)cc1	mol10651	Cc1ccc(C(=O)NN)cc1
12.75	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)NN)cc1	Cc1ccc(C(=O)[N-]N)cc1	mol10651	Cc1ccc(C(=O)NN)cc1
2.69	IUPAC digitized pKa	1	0	O=c1[nH+]c[nH]c2c1CCCC2	O=c1nc[nH]c2c1CCCC2	mol10652	O=c1nc[nH]c2c1CCCC2
9.64	IUPAC digitized pKa	0	-1	O=c1nc[nH]c2c1CCCC2	O=c1nc[n-]c2c1CCCC2	mol10652	O=c1nc[nH]c2c1CCCC2
6.84	IUPAC digitized pKa	0	-1	CCc1c(C)nc2nc[nH]n2c1=O	CCc1c(C)nc2nc[n-]n2c1=O	mol10653	CCc1c(C)nc2nc[nH]n2c1=O
6.31	IUPAC digitized pKa	0	-1	CCCc1cc(=O)n2[nH]cnc2n1	CCCc1cc(=O)n2[n-]cnc2n1	mol10654	CCCc1cc(=O)n2[nH]cnc2n1
2.65	IUPAC digitized pKa	1	0	[NH3+]NC(=O)COc1ccccc1	NNC(=O)COc1ccccc1	mol10655	NNC(=O)COc1ccccc1
12.23	IUPAC digitized pKa	0	-1	NNC(=O)COc1ccccc1	NNC(=O)[CH-]Oc1ccccc1,N[N-]C(=O)COc1ccccc1	mol10655	NNC(=O)COc1ccccc1
3.25	IUPAC digitized pKa	1	0	COc1ccc(C(=O)N[NH3+])cc1	COc1ccc(C(=O)NN)cc1	mol10656	COc1ccc(C(=O)NN)cc1
12.83	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)NN)cc1	COc1ccc(C(=O)[N-]N)cc1	mol10656	COc1ccc(C(=O)NN)cc1
9.6	IUPAC digitized pKa	0	-1	CO[NH+]=C1C=CC(=N[O-])C=C1C,CON=C1C=CC(=NO)C=C1C	CON=C1C=CC(=N[O-])C=C1C	mol10657	CON=C1C=CC(=NO)C=C1C
9.5	IUPAC digitized pKa	0	-1	CO[NH+]=C1C=CC(=N[O-])C(C)=C1,CON=C1C=CC(=NO)C(C)=C1	CON=C1C=CC(=N[O-])C(C)=C1	mol10658	CON=C1C=CC(=NO)C(C)=C1
9.83	IUPAC digitized pKa	0	-1	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C	Cc1n[n-]c2c1c(=O)n(C)c(=O)n2C	mol10659	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C
9.8299999	OCHEM	0	-1	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C	Cc1n[n-]c2c1c(=O)n(C)c(=O)n2C	mol10659	Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C
1.89	IUPAC digitized pKa	0	-1	O=[S@](O)CCc1ccccc1	O=[S@]([O-])CCc1ccccc1	mol10660	O=S(O)CCc1ccccc1
2.1	Baltruschat ChEMBL	0	-1	O=[S@](O)CCc1ccccc1	O=[S@]([O-])CCc1ccccc1	mol10660	O=S(O)CCc1ccccc1
1.88999998569489	QSARToolbox	0	-1	O=[S@](O)CCc1ccccc1	O=[S@]([O-])CCc1ccccc1	mol10660	O=S(O)CCc1ccccc1
8.78	IUPAC digitized pKa	0	-1	Cc1cccc([S@@+](C)[O-])c1O	Cc1cccc([S@@+](C)[O-])c1[O-]	mol10661	Cc1cccc([S+](C)[O-])c1O
3.66	IUPAC digitized pKa	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.64	Datawarrior	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.6400001	OCHEM	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.66000008583069	QSARToolbox	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
3.61999988555908	QSARToolbox	0	-1	CC(C)c1csc(C(=O)O)c1	CC(C)c1csc(C(=O)[O-])c1	mol10662	CC(C)c1csc(C(=O)O)c1
6.0	IUPAC digitized pKa	0	-1	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O	Cn1c(=O)c2c([n-]c(=O)n2C)n(C)c1=O	mol10663	Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
8.35	IUPAC digitized pKa	0	-1	Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C	Cn1c(=O)n(C)c2c1c(=O)[n-]c(=O)n2C	mol10664	Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C
8.18	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1	CCOC(=O)c1cc(=O)n(C)c(=O)[n-]1	mol10665	CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1
1.95	IUPAC digitized pKa	1	0	S=c1[nH+]c[nH]c2c1CCCC2	S=c1nc[nH]c2c1CCCC2	mol10668	S=c1nc[nH]c2c1CCCC2
8.13	IUPAC digitized pKa	0	-1	S=c1nc[nH]c2c1CCCC2	S=c1nc[n-]c2c1CCCC2	mol10668	S=c1nc[nH]c2c1CCCC2
10.62	IUPAC digitized pKa	0	-1	CN(C)c1ccccc1O,C[NH+](C)c1ccccc1[O-]	CN(C)c1ccccc1[O-]	mol10669	CN(C)c1ccccc1O
9.85	IUPAC digitized pKa	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
9.8500004	OCHEM	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
9.85000038146973	QSARToolbox	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
9.84	AttenGpKa training set	0	-1	C[NH+](C)c1cccc([O-])c1,CN(C)c1cccc(O)c1	CN(C)c1cccc([O-])c1	mol10670	CN(C)c1cccc(O)c1
10.22	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.1	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.08	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.16	Datawarrior	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.1000003814697	QSARToolbox	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.2200002670288	QSARToolbox	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
10.21	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([O-])cc1,CN(C)c1ccc(O)cc1	CN(C)c1ccc([O-])cc1	mol10671	CN(C)c1ccc(O)cc1
12.28	IUPAC digitized pKa	0	-1	CCN([O-])[NH+]=Nc1ccccc1,CCN([O-])N=[NH+]c1ccccc1,CCN(O)N=Nc1ccccc1	CCN([O-])N=Nc1ccccc1	mol10672	CCN(O)N=Nc1ccccc1
12.3	IUPAC digitized pKa	0	-1	Cc1ccccc1[NH+]=NN(C)[O-],Cc1ccccc1N=[NH+]N(C)[O-],Cc1ccccc1N=NN(C)O	Cc1ccccc1N=NN(C)[O-]	mol10673	Cc1ccccc1N=NN(C)O
12.52	IUPAC digitized pKa	0	-1	Cc1ccc([NH+]=NN(C)[O-])cc1,Cc1ccc(N=[NH+]N(C)[O-])cc1,Cc1ccc(N=NN(C)O)cc1	Cc1ccc(N=NN(C)[O-])cc1	mol10674	Cc1ccc(N=NN(C)O)cc1
7.67	IUPAC digitized pKa	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
7.6700001	OCHEM	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
7.67000007629395	QSARToolbox	1	0	C[S+](C)c1cccc(O)c1	C[S+](C)c1cccc([O-])c1	mol10675	C[S+](C)c1cccc(O)c1
7.3	IUPAC digitized pKa	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.31	Datawarrior	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.33	OCHEM	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.3099999	OCHEM	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.32999992370606	QSARToolbox	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
7.30000019073486	QSARToolbox	1	0	C[S+](C)c1ccc(O)cc1	C[S+](C)c1ccc([O-])cc1	mol10676	C[S+](C)c1ccc(O)cc1
8.6	IUPAC digitized pKa	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
8.6000004	OCHEM	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
8.60000038146973	QSARToolbox	1	0	[NH3+]CCc1cccc(O)c1O	[NH3+]CCc1cccc(O)c1[O-],NCCc1cccc(O)c1O,[NH3+]CCc1cccc([O-])c1O	mol10679	NCCc1cccc(O)c1O
4.48	IUPAC digitized pKa	0	-1	N#C[C@H]1CC[C@@H](C(=O)O)CC1	N#C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol10680	N#CC1CCC(C(=O)O)CC1
12.69	IUPAC digitized pKa	0	-1	COc1ccc([NH+]=NN(C)[O-])cc1,COc1ccc(N=[NH+]N(C)[O-])cc1,COc1ccc(N=NN(C)O)cc1	COc1ccc(N=NN(C)[O-])cc1	mol10681	COc1ccc(N=NN(C)O)cc1
4.356	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)C2	O=C([O-])[C@]12CC[C@](Br)(CC1)C2	mol10682	O=C(O)C12CCC(Br)(CC1)C2
6.5	IUPAC digitized pKa	0	-1	CC(C)CC(=O)CC(=O)C(F)(F)F	CC(C)[CH-]C(=O)CC(=O)C(F)(F)F,CC(C)CC(=O)[CH-]C(=O)C(F)(F)F	mol10683	CC(C)CC(=O)CC(=O)C(F)(F)F
6.52	Datawarrior	0	-1	CC(C)CC(=O)CC(=O)C(F)(F)F	CC(C)[CH-]C(=O)CC(=O)C(F)(F)F,CC(C)CC(=O)[CH-]C(=O)C(F)(F)F	mol10683	CC(C)CC(=O)CC(=O)C(F)(F)F
6.0	IUPAC digitized pKa	0	-1	O=C1[C@H]2CCCC[C@H]2C(=O)N1O	O=C1[C@H]2CCCC[C@H]2C(=O)N1[O-]	mol10685	O=C1[C@H]2CCCC[C@H]2C(=O)N1O
2.55	IUPAC digitized pKa	0	-1	O=P(O)(O)CCc1ccccc1	O=P([O-])(O)CCc1ccccc1	mol10687	O=P(O)(O)CCc1ccccc1
7.83	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCc1ccccc1	O=P([O-])([O-])CCc1ccccc1	mol10687	O=P(O)(O)CCc1ccccc1
2.34	Baltruschat ChEMBL	0	-1	O=P(O)(O)CCc1ccccc1	O=P([O-])(O)CCc1ccccc1	mol10687	O=P(O)(O)CCc1ccccc1
7.01	IUPAC digitized pKa	1	0	CC(=O)O[NH2+]c1cc(=O)n(C)c(=O)n1C	CC(=O)ONc1cc(=O)n(C)c(=O)n1C	mol10689	CC(=O)ONc1cc(=O)n(C)c(=O)n1C
7.0100002	OCHEM	1	0	CC(=O)O[NH2+]c1cc(=O)n(C)c(=O)n1C	CC(=O)ONc1cc(=O)n(C)c(=O)n1C	mol10689	CC(=O)ONc1cc(=O)n(C)c(=O)n1C
6.7	IUPAC digitized pKa	0	-1	O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol10690	O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](CS)c1ccccc1	[NH3+][C@@H](C[S-])c1ccccc1,N[C@@H](CS)c1ccccc1	mol10691	NC(CS)c1ccccc1
9.98	IUPAC digitized pKa	0	-1	[NH3+][C@@H](C[S-])c1ccccc1,N[C@@H](CS)c1ccccc1	N[C@@H](C[S-])c1ccccc1	mol10691	NC(CS)c1ccccc1
-1.8	IUPAC digitized pKa	2	1	CN(C)C(=[OH+])[NH+]=CC=CC=CO	CN(C)C(=O)[NH+]=CC=CC=CO	mol10692	CN(C)C(=O)N=CC=CC=CO
12.0	IUPAC digitized pKa	0	-1	CN(C)C(=O)N=CC=CC=CO	CN(C)C(=O)N=CC=CC=C[O-]	mol10692	CN(C)C(=O)N=CC=CC=CO
8.019	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.89	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.91	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.85	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.7	IUPAC digitized pKa	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.169	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.093	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.95	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.878	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.806	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.738	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.675	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.23	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.18	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.11	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.03	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.82	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.75	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.68	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.63	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.59	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.54	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.5	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.9798	OCHEM	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.42999982833862	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.57999992370606	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.92000007629395	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.94000005722046	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96999979019165	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.3100004196167	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.98000001907349	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.80999994277954	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.7	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.31	AttenGpKa training set	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=[OH+])NC1=O,CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
9.3	IUPAC digitized pKa	0	-1	O=C(NO)[C@@H]1[C@@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol10695	O=C(NO)C1C2CCC(O2)C1C(=O)NO
9.3000002	OCHEM	0	-1	O=C(NO)[C@@H]1[C@@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol10695	O=C(NO)C1C2CCC(O2)C1C(=O)NO
9.30000019073486	QSARToolbox	0	-1	O=C(NO)[C@@H]1[C@@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol10695	O=C(NO)C1C2CCC(O2)C1C(=O)NO
10.05	IUPAC digitized pKa	0	-1	S=C1NC(=S)C2(CCCCC2)N1	S=C1[N-]C(=S)C2(CCCCC2)N1,S=C1[N-]C2(CCCCC2)C(=S)N1	mol10696	S=C1NC(=S)C2(CCCCC2)N1
4.58	IUPAC digitized pKa	1	0	CCNc1[nH+]c(=O)n(C)cc1C,CC[NH2+]c1nc(=O)n(C)cc1C	CCNc1nc(=O)n(C)cc1C	mol10697	CCNc1nc(=O)n(C)cc1C
7.42	IUPAC digitized pKa	0	-1	CCCCCc1n[nH]c(=O)[nH]c1=O	CCCCCc1n[nH]c(=O)[n-]c1=O,CCCCCc1n[n-]c(=O)[nH]c1=O	mol10699	CCCCCc1n[nH]c(=O)[nH]c1=O
1.51	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)O	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
2.52	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
11.86	IUPAC digitized pKa	-2	-3	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
1.50999999046326	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])N(CC(=O)O)CC(=O)O,CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)O	CC(C)(C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)O)N(CC(=O)[O-])CC(=O)[O-],CC(C)(C(=O)[O-])N(CC(=O)[O-])CC(=O)O	mol10701	CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O
3.9	IUPAC digitized pKa	-1	-2	CC(CCC(=O)[O-])(CCC(=O)O)[N+](=O)[O-]	CC(CCC(=O)[O-])(CCC(=O)[O-])[N+](=O)[O-]	mol10702	CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
5.46	IUPAC digitized pKa	0	-1	CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]	CC(CCC(=O)[O-])(CCC(=O)O)[N+](=O)[O-]	mol10702	CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
9.75	IUPAC digitized pKa	0	-1	O=C(NO)[C@H]1CCCC[C@H]1C(=O)NO	O=C(NO)[C@H]1CCCC[C@H]1C(=O)N[O-]	mol10704	O=C(NO)[C@H]1CCCC[C@H]1C(=O)NO
4.59	IUPAC digitized pKa	0	-1	CCOC(=O)CSC(C)(C)C(=O)O	CCOC(=O)CSC(C)(C)C(=O)[O-]	mol10705	CCOC(=O)CSC(C)(C)C(=O)O
3.76	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](C)S[C@H](C)C(=O)O	CCOC(=O)[C@H](C)S[C@H](C)C(=O)[O-]	mol10706	CCOC(=O)C(C)SC(C)C(=O)O
3.55	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-](CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-]	mol10707	O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-]
2.04	IUPAC digitized pKa	1	0	CC[NH+]1CCCC[C@H]1C(=O)O	CCN1CCCC[C@H]1C(=O)O,CC[NH+]1CCCC[C@H]1C(=O)[O-]	mol10708	CCN1CCCCC1C(=O)O
3.93	IUPAC digitized pKa	1	0	O=C(O)CC[NH+](CCO)CCC(=O)O	O=C(O)CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)O	mol10709	O=C(O)CCN(CCO)CCC(=O)O
8.91	IUPAC digitized pKa	-1	-2	O=C([O-])CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)[O-]	O=C([O-])CCN(CCO)CCC(=O)[O-]	mol10709	O=C(O)CCN(CCO)CCC(=O)O
3.9300000667572	QSARToolbox	0	-1	O=C(O)CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)O	O=C([O-])CCN(CCO)CCC(=O)O,O=C([O-])CC[NH+](CCO)CCC(=O)[O-]	mol10709	O=C(O)CCN(CCO)CCC(=O)O
4.43	IUPAC digitized pKa	0	-1	CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C)NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-],CC(C)(C)[N-]C(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	mol10710	CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
3.62	IUPAC digitized pKa	0	-1	CCCCCCCOC(=S)S	CCCCCCCOC(=S)[S-]	mol10711	CCCCCCCOC(=S)S
6.9	IUPAC digitized pKa	1	0	CC[NH+](CC)CC(=NO)C(C)=O,CCN(CC)CC(=[NH+]O)C(C)=O	CC[NH+](CC)CC(=N[O-])C(C)=O,CCN(CC)CC(=NO)C(C)=O	mol10712	CCN(CC)CC(=NO)C(C)=O
11.2	IUPAC digitized pKa	0	-1	CC[NH+](CC)CC(=N[O-])C(C)=O,CCN(CC)CC(=NO)C(C)=O	CCN(CC)CC(=N[O-])C(C)=O	mol10712	CCN(CC)CC(=NO)C(C)=O
11.4499998092651	QSARToolbox	0	-1	CC[NH+](CC)CC(=N[O-])C(C)=O,CCN(CC)CC(=NO)C(C)=O	CCN(CC)CC(=N[O-])C(C)=O	mol10712	CCN(CC)CC(=NO)C(C)=O
3.758	IUPAC digitized pKa	0	-1	CCCCCCSCC(=O)O	CCCCCCSCC(=O)[O-]	mol10713	CCCCCCSCC(=O)O
6.69	IUPAC digitized pKa	0	-1	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O,C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)O	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
9.58	IUPAC digitized pKa	-1	-2	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	C[C@H](NCCN[C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
6.59	IUPAC digitized pKa	0	-1	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O,C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)O	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
9.48	IUPAC digitized pKa	-1	-2	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	C[C@H](NCCN[C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
6.69000005722046	QSARToolbox	0	-1	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)O,C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)O	C[C@H](NCCN[C@@H](C)C(=O)O)C(=O)[O-],C[C@H](NCC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-]	mol10714	CC(NCCNC(C)C(=O)O)C(=O)O
6.047	IUPAC digitized pKa	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.068	IUPAC digitized pKa	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
6.294	IUPAC digitized pKa	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
6.169	IUPAC digitized pKa	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.926	IUPAC digitized pKa	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.684	IUPAC digitized pKa	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.446	IUPAC digitized pKa	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.268	IUPAC digitized pKa	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.882	IUPAC digitized pKa	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.803	IUPAC digitized pKa	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.98	AttenGpKa training set	-1	-2	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.99	AttenGpKa training set	0	-1	CN(CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(C)CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)O	CN(CCN(C)CC(=O)O)CC(=O)[O-],CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.5	IUPAC digitized pKa	0	-1	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10716	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.46	AttenGpKa training set	0	-1	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10716	CCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
8.55	IUPAC digitized pKa	0	-1	CCN(CC)CC(=[NH+]O)C(C)=N[O-],CCN(CC)CC(=NO)C(C)=NO,CC[NH+](CC)CC(=NO)C(C)=N[O-],CCN(CC)CC(=N[O-])C(C)=[NH+]O,CC[NH+](CC)CC(=N[O-])C(C)=NO	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
10.75	IUPAC digitized pKa	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
10.7	Datawarrior	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
11.9	Datawarrior	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
8.5	Datawarrior	0	-1	CCN(CC)CC(=[NH+]O)C(C)=N[O-],CCN(CC)CC(=NO)C(C)=NO,CC[NH+](CC)CC(=NO)C(C)=N[O-],CCN(CC)CC(=N[O-])C(C)=[NH+]O,CC[NH+](CC)CC(=N[O-])C(C)=NO	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
10.6999998092651	QSARToolbox	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
11.8999996185303	QSARToolbox	-1	-2	CCN(CC)CC(=N[O-])C(C)=NO,CC[NH+](CC)CC(=N[O-])C(C)=N[O-],CCN(CC)CC(=NO)C(C)=N[O-]	CCN(CC)CC(=N[O-])C(C)=N[O-]	mol10717	CCN(CC)CC(=NO)C(C)=NO
8.5	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](S)C1CCCCC1	NC[C@@H](S)C1CCCCC1,[NH3+]C[C@@H]([S-])C1CCCCC1	mol10718	NCC(S)C1CCCCC1
3.29	IUPAC digitized pKa	0	-1	CCCCCCCNC(=S)S	CCCCCCCNC(=S)[S-]	mol10719	CCCCCCCNC(=S)S
3.26	IUPAC digitized pKa	0	-1	CCCCCCCNC(=S)S	CCCCCCCNC(=S)[S-]	mol10719	CCCCCCCNC(=S)S
9.16	IUPAC digitized pKa	1	0	CC(=[NH+]O)C(C)(C)NC(C)C,CC(=NO)C(C)(C)[NH2+]C(C)C	CC(=N[O-])C(C)(C)[NH2+]C(C)C,CC(=NO)C(C)(C)NC(C)C	mol10720	CC(=NO)C(C)(C)NC(C)C
9.09	IUPAC digitized pKa	1	0	CCC[NH2+]C(C)(C)C(C)=NO,CCCNC(C)(C)C(C)=[NH+]O	CCC[NH2+]C(C)(C)C(C)=N[O-],CCCNC(C)(C)C(C)=NO	mol10721	CCCNC(C)(C)C(C)=NO
2.95	IUPAC digitized pKa	1	0	CCCCC[C@H]([NH3+])CNC(=S)S	CCCCC[C@H]([NH3+])CNC(=S)[S-],CCCCC[C@H](N)CNC(=S)S	mol10722	CCCCCC(N)CNC(=S)S
2.8	IUPAC digitized pKa	1	0	CCCCC[C@H]([NH3+])CNC(=S)S	CCCCC[C@H]([NH3+])CNC(=S)[S-],CCCCC[C@H](N)CNC(=S)S	mol10722	CCCCCC(N)CNC(=S)S
3.39	IUPAC digitized pKa	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
3.29	IUPAC digitized pKa	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
3.22	Datawarrior	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
3.22000002861023	QSARToolbox	0	-1	CCCCP(=O)(O)CCCC	CCCCP(=O)([O-])CCCC	mol10723	CCCCP(=O)(O)CCCC
1.0	IUPAC digitized pKa	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
1.72	IUPAC digitized pKa	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
1.16999995708466	QSARToolbox	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
0.980000019073486	QSARToolbox	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
1.63	AttenGpKa training set	0	-1	CCCCOP(=O)(O)OCCCC	CCCCOP(=O)([O-])OCCCC	mol10725	CCCCOP(=O)(O)OCCCC
7.45	IUPAC digitized pKa	-2	-3	CCCCCCCC(P(=O)([O-])[O-])P(=O)(O)O,CCCCCCCC(P(=O)([O-])O)P(=O)([O-])O	CCCCCCCC(P(=O)([O-])[O-])P(=O)([O-])O	mol10727	CCCCCCCC(P(=O)(O)O)P(=O)(O)O
11.9	IUPAC digitized pKa	-3	-4	CCCCCCCC(P(=O)([O-])[O-])P(=O)([O-])O	CCCCCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol10727	CCCCCCCC(P(=O)(O)O)P(=O)(O)O
6.37	IUPAC digitized pKa	0	-1	O=C1NC(=S)SC1=Cc1ccco1	O=C1[N-]C(=S)SC1=Cc1ccco1	mol10730	O=C1NC(=S)SC1=Cc1ccco1
6.53	IUPAC digitized pKa	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.2	IUPAC digitized pKa	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.31	Datawarrior	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.3099999	OCHEM	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.34999990463257	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.38000011444092	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.21999979019165	QSARToolbox	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.315	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1cccs1	O=C([CH-]C(=O)C(F)(F)F)c1cccs1	mol10731	O=C(CC(=O)C(F)(F)F)c1cccs1
6.32	IUPAC digitized pKa	0	-1	O=C(CC(=O)C(F)(F)F)c1ccc[se]1	O=C([CH-]C(=O)C(F)(F)F)c1ccc[se]1	mol10732	O=C(CC(=O)C(F)(F)F)c1ccc[se]1
4.27	IUPAC digitized pKa	0	-1	S=c1[nH]nc(-c2ccccc2)o1	S=c1[n-]nc(-c2ccccc2)o1	mol10733	S=c1[nH]nc(-c2ccccc2)o1
11.5	IUPAC digitized pKa	0	-1	O[C@H](c1cccc(Br)c1)C(F)(F)F	[O-][C@H](c1cccc(Br)c1)C(F)(F)F	mol10734	OC(c1cccc(Br)c1)C(F)(F)F
7.2	IUPAC digitized pKa	-1	-2	O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1	O=c1cc(Sc2cc(=O)nc[n-]2)[n-]cn1	mol10735	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
8.48	IUPAC digitized pKa	0	-1	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1	O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1	mol10735	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
7.2	AttenGpKa training set	0	-1	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1	O=c1cc(Sc2cc(=O)nc[nH]2)[n-]cn1	mol10735	O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1
11.23	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(F)(F)F)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(F)(F)F)c1	mol10736	O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
11.1999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(F)(F)F)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(F)(F)F)c1	mol10736	O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
11.2299995422363	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(F)(F)F)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(F)(F)F)c1	mol10736	O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
3.23	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
3.51999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
3.23000001907349	QSARToolbox	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
3.423333333	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1Cl	O=C([O-])CSc1ccccc1Cl	mol10739	O=C(O)CSc1ccccc1Cl
3.3	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.6	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.59999990463257	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
5.42000007629395	QSARToolbox	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.4485	AttenGpKa training set	0	-1	O=C(O)CSc1cccc(Cl)c1	O=C([O-])CSc1cccc(Cl)c1	mol10740	O=C(O)CSc1cccc(Cl)c1
3.33	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.53	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.52999997138977	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
5.42000007629395	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.32999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.492333333	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(Cl)cc1	O=C([O-])CSc1ccc(Cl)cc1	mol10741	O=C(O)CSc1ccc(Cl)cc1
3.57	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.64000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.5699999332428	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Cl	O=C([O-])C[Se]c1ccccc1Cl	mol10742	O=C(O)C[Se]c1ccccc1Cl
3.64	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1cccc(Cl)c1	O=C([O-])C[Se]c1cccc(Cl)c1	mol10743	O=C(O)C[Se]c1cccc(Cl)c1
3.64000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1cccc(Cl)c1	O=C([O-])C[Se]c1cccc(Cl)c1	mol10743	O=C(O)C[Se]c1cccc(Cl)c1
3.68	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccc(Cl)cc1	O=C([O-])C[Se]c1ccc(Cl)cc1	mol10744	O=C(O)C[Se]c1ccc(Cl)cc1
3.89000010490417	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Cl)cc1	O=C([O-])C[Se]c1ccc(Cl)cc1	mol10744	O=C(O)C[Se]c1ccc(Cl)cc1
3.6800000667572	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Cl)cc1	O=C([O-])C[Se]c1ccc(Cl)cc1	mol10744	O=C(O)C[Se]c1ccc(Cl)cc1
3.53	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(Br)c1	O=C([O-])CSc1cccc(Br)c1	mol10745	O=C(O)CSc1cccc(Br)c1
3.52999997138977	QSARToolbox	0	-1	O=C(O)CSc1cccc(Br)c1	O=C([O-])CSc1cccc(Br)c1	mol10745	O=C(O)CSc1cccc(Br)c1
3.33	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.54	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.32999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.4365	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(Br)cc1	O=C([O-])CSc1ccc(Br)cc1	mol10746	O=C(O)CSc1ccc(Br)cc1
3.58	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1Br	O=C([O-])C[Se]c1ccccc1Br	mol10747	O=C(O)C[Se]c1ccccc1Br
3.57999992370605	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1Br	O=C([O-])C[Se]c1ccccc1Br	mol10747	O=C(O)C[Se]c1ccccc1Br
3.7	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccc(Br)cc1	O=C([O-])C[Se]c1ccc(Br)cc1	mol10748	O=C(O)C[Se]c1ccc(Br)cc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(Br)cc1	O=C([O-])C[Se]c1ccc(Br)cc1	mol10748	O=C(O)C[Se]c1ccc(Br)cc1
3.513	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(F)c1	O=C([O-])CSc1cccc(F)c1	mol10749	O=C(O)CSc1cccc(F)c1
3.50999999046326	QSARToolbox	0	-1	O=C(O)CSc1cccc(F)c1	O=C([O-])CSc1cccc(F)c1	mol10749	O=C(O)CSc1cccc(F)c1
3.584	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
3.58	OCHEM	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
3.57999992370605	QSARToolbox	0	-1	O=C(O)CSc1ccc(F)cc1	O=C([O-])CSc1ccc(F)cc1	mol10750	O=C(O)CSc1ccc(F)cc1
2.663	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])c1cccc(Cl)c1	O=C([O-])C[S@@+]([O-])c1cccc(Cl)c1	mol10751	O=C(O)C[S+]([O-])c1cccc(Cl)c1
4.28999996185303	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1cccc(Cl)c1	O=C([O-])C[S@@+]([O-])c1cccc(Cl)c1	mol10751	O=C(O)C[S+]([O-])c1cccc(Cl)c1
2.664	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Cl)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Cl)cc1	mol10752	O=C(O)C[S+]([O-])c1ccc(Cl)cc1
4.26000022888184	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Cl)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Cl)cc1	mol10752	O=C(O)C[S+]([O-])c1ccc(Cl)cc1
2.674	IUPAC digitized pKa	0	-1	O=C(O)C[S@+]([O-])c1cccc(Br)c1	O=C([O-])C[S@+]([O-])c1cccc(Br)c1	mol10753	O=C(O)C[S+]([O-])c1cccc(Br)c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1cccc(Br)c1	O=C([O-])C[S@+]([O-])c1cccc(Br)c1	mol10753	O=C(O)C[S+]([O-])c1cccc(Br)c1
2.657	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Br)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Br)cc1	mol10754	O=C(O)C[S+]([O-])c1ccc(Br)cc1
4.26999998092651	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(Br)cc1	O=C([O-])C[S@@+]([O-])c1ccc(Br)cc1	mol10754	O=C(O)C[S+]([O-])c1ccc(Br)cc1
2.675	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])c1cccc(F)c1	O=C([O-])C[S@@+]([O-])c1cccc(F)c1	mol10755	O=C(O)C[S+]([O-])c1cccc(F)c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1cccc(F)c1	O=C([O-])C[S@@+]([O-])c1cccc(F)c1	mol10755	O=C(O)C[S+]([O-])c1cccc(F)c1
2.653	IUPAC digitized pKa	0	-1	O=C(O)C[S@@+]([O-])c1ccc(F)cc1	O=C([O-])C[S@@+]([O-])c1ccc(F)cc1	mol10756	O=C(O)C[S+]([O-])c1ccc(F)cc1
4.28000020980835	QSARToolbox	0	-1	O=C(O)C[S@@+]([O-])c1ccc(F)cc1	O=C([O-])C[S@@+]([O-])c1ccc(F)cc1	mol10756	O=C(O)C[S+]([O-])c1ccc(F)cc1
3.1	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.18	Datawarrior	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.26	OCHEM	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.1800001	OCHEM	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.25999999046326	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.09999990463257	QSARToolbox	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.206666667	AttenGpKa training set	0	-1	O=C(O)CSc1ccccc1[N+](=O)[O-]	O=C([O-])CSc1ccccc1[N+](=O)[O-]	mol10757	O=C(O)CSc1ccccc1[N+](=O)[O-]
3.4	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc([N+](=O)[O-])c1	O=C([O-])CSc1cccc([N+](=O)[O-])c1	mol10758	O=C(O)CSc1cccc([N+](=O)[O-])c1
3.4000001	OCHEM	0	-1	O=C(O)CSc1cccc([N+](=O)[O-])c1	O=C([O-])CSc1cccc([N+](=O)[O-])c1	mol10758	O=C(O)CSc1cccc([N+](=O)[O-])c1
3.40000009536743	QSARToolbox	0	-1	O=C(O)CSc1cccc([N+](=O)[O-])c1	O=C([O-])CSc1cccc([N+](=O)[O-])c1	mol10758	O=C(O)CSc1cccc([N+](=O)[O-])c1
3.09	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.375	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.2	Datawarrior	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
5.0	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.08999991416931	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.38000011444092	QSARToolbox	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.205	AttenGpKa training set	0	-1	O=C(O)CSc1ccc([N+](=O)[O-])cc1	O=C([O-])CSc1ccc([N+](=O)[O-])cc1	mol10759	O=C(O)CSc1ccc([N+](=O)[O-])cc1
3.42	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.45	Datawarrior	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.42000007629395	QSARToolbox	0	-1	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]	O=C([O-])C[Se]c1ccccc1[N+](=O)[O-]	mol10761	O=C(O)C[Se]c1ccccc1[N+](=O)[O-]
3.55	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1	O=C([O-])C[Se]c1cccc([N+](=O)[O-])c1	mol10762	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1
3.54999995231628	QSARToolbox	0	-1	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1	O=C([O-])C[Se]c1cccc([N+](=O)[O-])c1	mol10762	O=C(O)C[Se]c1cccc([N+](=O)[O-])c1
3.43	IUPAC digitized pKa	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
3.46	Datawarrior	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
3.4300000667572	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1	O=C([O-])C[Se]c1ccc([N+](=O)[O-])cc1	mol10763	O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1
2.454	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1cccc(Cl)c1	O=C([O-])CS(=O)(=O)c1cccc(Cl)c1	mol10764	O=C(O)CS(=O)(=O)c1cccc(Cl)c1
4.30000019073486	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Cl)c1	O=C([O-])CS(=O)(=O)c1cccc(Cl)c1	mol10764	O=C(O)CS(=O)(=O)c1cccc(Cl)c1
2.424	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1	O=C([O-])CS(=O)(=O)c1ccc(Cl)cc1	mol10765	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1
2.42000007629395	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1	O=C([O-])CS(=O)(=O)c1ccc(Cl)cc1	mol10765	O=C(O)CS(=O)(=O)c1ccc(Cl)cc1
2.523	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1cccc(Br)c1	O=C([O-])CS(=O)(=O)c1cccc(Br)c1	mol10766	O=C(O)CS(=O)(=O)c1cccc(Br)c1
2.51999998092651	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Br)c1	O=C([O-])CS(=O)(=O)c1cccc(Br)c1	mol10766	O=C(O)CS(=O)(=O)c1cccc(Br)c1
2.52300000190735	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(Br)c1	O=C([O-])CS(=O)(=O)c1cccc(Br)c1	mol10766	O=C(O)CS(=O)(=O)c1cccc(Br)c1
2.519	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CS(=O)(=O)c1ccc(Br)cc1	mol10767	O=C(O)CS(=O)(=O)c1ccc(Br)cc1
2.51999998092651	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CS(=O)(=O)c1ccc(Br)cc1	mol10767	O=C(O)CS(=O)(=O)c1ccc(Br)cc1
2.51900005340576	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CS(=O)(=O)c1ccc(Br)cc1	mol10767	O=C(O)CS(=O)(=O)c1ccc(Br)cc1
2.432	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1cccc(F)c1	O=C([O-])CS(=O)(=O)c1cccc(F)c1	mol10768	O=C(O)CS(=O)(=O)c1cccc(F)c1
2.4300000667572	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(F)c1	O=C([O-])CS(=O)(=O)c1cccc(F)c1	mol10768	O=C(O)CS(=O)(=O)c1cccc(F)c1
2.43199992179871	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc(F)c1	O=C([O-])CS(=O)(=O)c1cccc(F)c1	mol10768	O=C(O)CS(=O)(=O)c1cccc(F)c1
2.479	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1ccc(F)cc1	O=C([O-])CS(=O)(=O)c1ccc(F)cc1	mol10769	O=C(O)CS(=O)(=O)c1ccc(F)cc1
2.48000001907349	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(F)cc1	O=C([O-])CS(=O)(=O)c1ccc(F)cc1	mol10769	O=C(O)CS(=O)(=O)c1ccc(F)cc1
2.47900009155273	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc(F)cc1	O=C([O-])CS(=O)(=O)c1ccc(F)cc1	mol10769	O=C(O)CS(=O)(=O)c1ccc(F)cc1
2.362	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([O-])CS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol10772	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.35999989509583	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([O-])CS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol10772	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.36199998855591	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([O-])CS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol10772	O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.33	IUPAC digitized pKa	0	-1	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol10773	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
2.32999992370605	QSARToolbox	0	-1	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])CS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol10773	O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
6.17	IUPAC digitized pKa	1	0	Cc1[nH+]ccc2sccc12	Cc1nccc2sccc12	mol10774	Cc1nccc2sccc12
5.81	IUPAC digitized pKa	1	0	Cc1[nH+]ccc2ccsc12	Cc1nccc2ccsc12	mol10775	Cc1nccc2ccsc12
0.13	IUPAC digitized pKa	1	0	[OH+]=c1[nH]c(Cl)cc2c1CCC2	O=c1[nH]c(Cl)cc2c1CCC2	mol10776	O=c1[nH]c(Cl)cc2c1CCC2
8.53	IUPAC digitized pKa	0	-1	O=c1[nH]c(Cl)cc2c1CCC2	O=c1[n-]c(Cl)cc2c1CCC2	mol10776	O=c1[nH]c(Cl)cc2c1CCC2
6.15	IUPAC digitized pKa	0	-1	Cc1nc2cnc(=S)[nH]c2n(C)c1=O	Cc1nc2cnc(=S)[n-]c2n(C)c1=O	mol10777	Cc1nc2cnc(=S)[nH]c2n(C)c1=O
8.2	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc(O)c(Cl)c1	CC(=O)Nc1ccc([O-])c(Cl)c1	mol10778	CC(=O)Nc1ccc(O)c(Cl)c1
6.47	IUPAC digitized pKa	0	-1	CSc1nc2[nH]c(=O)cnc2c(=O)n1C	CSc1nc2[n-]c(=O)cnc2c(=O)n1C	mol10779	CSc1nc2[nH]c(=O)cnc2c(=O)n1C
8.75	IUPAC digitized pKa	0	-1	O=C(COc1ccc(Cl)cc1)NO	O=C(COc1ccc(Cl)cc1)N[O-]	mol704	O=C(COc1ccc(Cl)cc1)NO
8.85999965667725	QSARToolbox	0	-1	O=C(COc1ccc(Cl)cc1)NO	O=C(COc1ccc(Cl)cc1)N[O-]	mol704	O=C(COc1ccc(Cl)cc1)NO
5.65	IUPAC digitized pKa	0	-1	CN(C=O)c1ccccc1S	CN(C=O)c1ccccc1[S-]	mol10780	CN(C=O)c1ccccc1S
3.1	IUPAC digitized pKa	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
4.59	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	Nc1ccc(SCC(=O)[O-])cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
3.09999990463257	QSARToolbox	1	0	[NH3+]c1ccc(SCC(=O)O)cc1	[NH3+]c1ccc(SCC(=O)[O-])cc1,Nc1ccc(SCC(=O)O)cc1	mol10781	Nc1ccc(SCC(=O)O)cc1
2.81	IUPAC digitized pKa	1	0	[NH3+]NC(=O)COc1ccc(Cl)cc1	NNC(=O)COc1ccc(Cl)cc1	mol10782	NNC(=O)COc1ccc(Cl)cc1
12.19	IUPAC digitized pKa	0	-1	NNC(=O)COc1ccc(Cl)cc1	NNC(=O)[CH-]Oc1ccc(Cl)cc1,N[N-]C(=O)COc1ccc(Cl)cc1	mol10782	NNC(=O)COc1ccc(Cl)cc1
7.2	IUPAC digitized pKa	1	0	C[n+]1cccc(C(=O)C=NO)c1	C[n+]1cccc(C(=O)C=N[O-])c1	mol10783	C[n+]1cccc(C(=O)C=NO)c1
7.19999980926514	QSARToolbox	1	0	C[n+]1cccc(C(=O)C=NO)c1	C[n+]1cccc(C(=O)C=N[O-])c1	mol10783	C[n+]1cccc(C(=O)C=NO)c1
7.1	IUPAC digitized pKa	1	0	C[n+]1ccc(C(=O)C=NO)cc1	C[n+]1ccc(C(=O)C=N[O-])cc1	mol10784	C[n+]1ccc(C(=O)C=NO)cc1
7.09999990463257	QSARToolbox	1	0	C[n+]1ccc(C(=O)C=NO)cc1	C[n+]1ccc(C(=O)C=N[O-])cc1	mol10784	C[n+]1ccc(C(=O)C=NO)cc1
11.44	IUPAC digitized pKa	0	-1	CCN(O)N=Nc1ccccc1Cl,CCN([O-])N=[NH+]c1ccccc1Cl,CCN([O-])[NH+]=Nc1ccccc1Cl	CCN([O-])N=Nc1ccccc1Cl	mol10789	CCN(O)N=Nc1ccccc1Cl
11.65	IUPAC digitized pKa	0	-1	CCN([O-])N=[NH+]c1ccc(Cl)cc1,CCN([O-])[NH+]=Nc1ccc(Cl)cc1,CCN(O)N=Nc1ccc(Cl)cc1	CCN([O-])N=Nc1ccc(Cl)cc1	mol10790	CCN(O)N=Nc1ccc(Cl)cc1
2.5	IUPAC digitized pKa	0	-1	CCO[P@@](=O)(O)c1ccc([N+](=O)[O-])cc1	CCO[P@@](=O)([O-])c1ccc([N+](=O)[O-])cc1	mol10794	CCOP(=O)(O)c1ccc([N+](=O)[O-])cc1
6.58	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCCOc1ccccc1Cl	O=P([O-])([O-])OCCOc1ccccc1Cl	mol10795	O=P(O)(O)OCCOc1ccccc1Cl
6.57999992370606	QSARToolbox	-1	-2	O=P([O-])(O)OCCOc1ccccc1Cl	O=P([O-])([O-])OCCOc1ccccc1Cl	mol10795	O=P(O)(O)OCCOc1ccccc1Cl
6.58	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCCOc1ccc(Cl)cc1	O=P([O-])([O-])OCCOc1ccc(Cl)cc1	mol10796	O=P(O)(O)OCCOc1ccc(Cl)cc1
2.02999997138977	QSARToolbox	0	-1	O=P(O)(O)OCCOc1ccc(Cl)cc1	O=P([O-])(O)OCCOc1ccc(Cl)cc1	mol10796	O=P(O)(O)OCCOc1ccc(Cl)cc1
6.5	QSARToolbox	-1	-2	O=P([O-])(O)OCCOc1ccc(Cl)cc1	O=P([O-])([O-])OCCOc1ccc(Cl)cc1	mol10796	O=P(O)(O)OCCOc1ccc(Cl)cc1
8.1	IUPAC digitized pKa	1	0	CC[n+]1ccccc1C=NO	CC[n+]1ccccc1C=N[O-]	mol10797	CC[n+]1ccccc1C=NO
8.10000038146973	QSARToolbox	1	0	CC[n+]1ccccc1C=NO	CC[n+]1ccccc1C=N[O-]	mol10797	CC[n+]1ccccc1C=NO
9.0	IUPAC digitized pKa	1	0	CC(=NO)c1cccc[n+]1C	CC(=N[O-])c1cccc[n+]1C	mol10798	CC(=NO)c1cccc[n+]1C
9.05	AttenGpKa training set	1	0	CC(=NO)c1cccc[n+]1C	CC(=N[O-])c1cccc[n+]1C	mol10798	CC(=NO)c1cccc[n+]1C
8.4	IUPAC digitized pKa	1	0	Cc1ccc[n+](C)c1C=NO	Cc1ccc[n+](C)c1C=N[O-]	mol10799	Cc1ccc[n+](C)c1C=NO
8.39999961853027	QSARToolbox	1	0	Cc1ccc[n+](C)c1C=NO	Cc1ccc[n+](C)c1C=N[O-]	mol10799	Cc1ccc[n+](C)c1C=NO
8.1	IUPAC digitized pKa	1	0	Cc1cccc(C=NO)[n+]1C	Cc1cccc(C=N[O-])[n+]1C	mol10800	Cc1cccc(C=NO)[n+]1C
7.67	IUPAC digitized pKa	0	-1	Oc1cccc(S)c1	[O-]c1cccc(S)c1,Oc1cccc([S-])c1	mol10801	Oc1cccc(S)c1
7.33	IUPAC digitized pKa	0	-1	Oc1ccc(S)cc1	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
7.3	IUPAC digitized pKa	0	-1	Oc1ccc(S)cc1	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
12.4	AttenGpKa training set	-1	-2	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	[O-]c1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
6.85	AttenGpKa training set	0	-1	Oc1ccc(S)cc1	[O-]c1ccc(S)cc1,Oc1ccc([S-])cc1	mol10802	Oc1ccc(S)cc1
8.6	IUPAC digitized pKa	1	0	COc1ccc[n+](C)c1C=NO	COc1ccc[n+](C)c1C=N[O-]	mol10803	COc1ccc[n+](C)c1C=NO
8.60000038146973	QSARToolbox	1	0	COc1ccc[n+](C)c1C=NO	COc1ccc[n+](C)c1C=N[O-]	mol10803	COc1ccc[n+](C)c1C=NO
8.79	IUPAC digitized pKa	0	-1	O=C1NC(=S)NC12CCCCC2	O=C1[N-]C(=S)NC12CCCCC2,O=C1NC(=S)[N-]C12CCCCC2	mol10804	O=C1NC(=S)NC12CCCCC2
8.78999996185303	QSARToolbox	0	-1	O=C1NC(=S)NC12CCCCC2	O=C1[N-]C(=S)NC12CCCCC2,O=C1NC(=S)[N-]C12CCCCC2	mol10804	O=C1NC(=S)NC12CCCCC2
3.9	IUPAC digitized pKa	0	-1	CCO[P@@](=O)([O-])c1ccc([NH3+])cc1,CCO[P@@](=O)(O)c1ccc(N)cc1	CCO[P@@](=O)([O-])c1ccc(N)cc1	mol10805	CCOP(=O)(O)c1ccc(N)cc1
5.6	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCCCc1cccc[nH+]1,O=P(O)(O)OCCCc1ccccn1	O=P([O-])(O)OCCCc1ccccn1,O=P([O-])([O-])OCCCc1cccc[nH+]1	mol10806	O=P(O)(O)OCCCc1ccccn1
6.9	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCCCc1ccccn1,O=P([O-])([O-])OCCCc1cccc[nH+]1	O=P([O-])([O-])OCCCc1ccccn1	mol10806	O=P(O)(O)OCCCc1ccccn1
5.09	IUPAC digitized pKa	0	-1	O=P([O-])(O)OCCCc1cccc[nH+]1,O=P(O)(O)OCCCc1ccccn1	O=P([O-])(O)OCCCc1ccccn1,O=P([O-])([O-])OCCCc1cccc[nH+]1	mol10806	O=P(O)(O)OCCCc1ccccn1
6.75	IUPAC digitized pKa	-1	-2	O=P([O-])(O)OCCCc1ccccn1,O=P([O-])([O-])OCCCc1cccc[nH+]1	O=P([O-])([O-])OCCCc1ccccn1	mol10806	O=P(O)(O)OCCCc1ccccn1
3.76	IUPAC digitized pKa	-1	-2	O=C([O-])CCNC(=S)C(=S)NCCC(=O)O	O=C([O-])CCNC(=S)C(=S)NCCC(=O)[O-]	mol10807	O=C(O)CCNC(=S)C(=S)NCCC(=O)O
4.74	IUPAC digitized pKa	0	-1	O=C(O)CCNC(=S)C(=S)NCCC(=O)O	O=C([O-])CCNC(=S)C(=S)NCCC(=O)O	mol10807	O=C(O)CCNC(=S)C(=S)NCCC(=O)O
11.41	IUPAC digitized pKa	-2	-3	O=C([O-])CCNC(=S)C(=S)NCCC(=O)[O-]	O=C([O-])CC[N-]C(=S)C(=S)NCCC(=O)[O-],O=C([O-])CC[N-]C(=S)C(=S)[N-]CCC(=O)O	mol10807	O=C(O)CCNC(=S)C(=S)NCCC(=O)O
12.32	IUPAC digitized pKa	-2	-3	O=C([O-])CCNC(=S)C(=S)NCCC(=O)[O-]	O=C([O-])CC[N-]C(=S)C(=S)NCCC(=O)[O-],O=C([O-])CC[N-]C(=S)C(=S)[N-]CCC(=O)O	mol10807	O=C(O)CCNC(=S)C(=S)NCCC(=O)O
14.19	IUPAC digitized pKa	-3	-4	O=C([O-])CC[N-]C(=S)C(=S)NCCC(=O)[O-],O=C([O-])CC[N-]C(=S)C(=S)[N-]CCC(=O)O	O=C([O-])CC[N-]C(=S)C(=S)[N-]CCC(=O)[O-]	mol10807	O=C(O)CCNC(=S)C(=S)NCCC(=O)O
2.02	IUPAC digitized pKa	1	0	O=C(O)CSCC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)O,O=C([O-])CSCC[NH+](CC(=O)O)CC(=O)O,O=C(O)CSCCN(CC(=O)O)CC(=O)O	mol10808	O=C(O)CSCCN(CC(=O)O)CC(=O)O
3.23	IUPAC digitized pKa	-1	-2	O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CSCCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC(=O)O)CC(=O)O	O=C([O-])CSCCN(CC(=O)[O-])CC(=O)O,O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSCC(=O)O)CC(=O)[O-]	mol10808	O=C(O)CSCCN(CC(=O)O)CC(=O)O
9.0	IUPAC digitized pKa	-2	-3	O=C([O-])CSCCN(CC(=O)[O-])CC(=O)O,O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSCC(=O)O)CC(=O)[O-]	O=C([O-])CSCCN(CC(=O)[O-])CC(=O)[O-]	mol10808	O=C(O)CSCCN(CC(=O)O)CC(=O)O
2.29999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)O,O=C([O-])CSCC[NH+](CC(=O)O)CC(=O)O,O=C(O)CSCCN(CC(=O)O)CC(=O)O	O=C([O-])CSCC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CSCCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC(=O)O)CC(=O)O	mol10808	O=C(O)CSCCN(CC(=O)O)CC(=O)O
11.27	IUPAC digitized pKa	0	-1	OCCCNC(=S)C(=S)NCCCO	[O-]CCCNC(=S)C(=S)NCCCO,[O-]CCCNC(=[SH+])C(=S)[N-]CCCO,OCCC[N-]C(=S)C(=S)NCCCO,[O-]CCCNC(=S)C(=[SH+])NCCC[O-],[O-]CCC[N-]C(=S)C(=[SH+])NCCCO	mol10809	OCCCNC(=S)C(=S)NCCCO
14.29	IUPAC digitized pKa	-2	-3	[O-]CCC[N-]C(=S)C(=[SH+])NCCC[O-],[O-]CCCNC(=S)C(=S)NCCC[O-],[O-]CCC[N-]C(=S)C(=S)NCCCO,[O-]CCCNC(=S)C(=S)[N-]CCCO,OCCC[N-]C(=S)C(=S)[N-]CCCO	[O-]CCC[N-]C(=S)C(=S)NCCC[O-],[O-]CCC[N-]C(=S)C(=S)[N-]CCCO	mol10809	OCCCNC(=S)C(=S)NCCCO
11.37	IUPAC digitized pKa	0	-1	OCCCNC(=S)C(=S)NCCCO	[O-]CCCNC(=S)C(=S)NCCCO,[O-]CCCNC(=[SH+])C(=S)[N-]CCCO,OCCC[N-]C(=S)C(=S)NCCCO,[O-]CCCNC(=S)C(=[SH+])NCCC[O-],[O-]CCC[N-]C(=S)C(=[SH+])NCCCO	mol10809	OCCCNC(=S)C(=S)NCCCO
2.62	IUPAC digitized pKa	0	-1	CCCCP(O)(=S)CCCC	""	mol10813	CCCCP(O)(=S)CCCC
2.91	OCHEM	0	-1	CCCCP(O)(=S)CCCC	""	mol10813	CCCCP(O)(=S)CCCC
6.6	IUPAC digitized pKa	1	0	CC[N+](CC)(CC)CC(=O)NBr	CC[N+](CC)(CC)CC(=O)[N-]Br	mol10815	CC[N+](CC)(CC)CC(=O)NBr
6.65	IUPAC digitized pKa	0	-1	O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O,O=S(=O)([O-])CCCNCC[NH2+]CCCS(=O)(=O)O,O=S(=O)([O-])CCC[NH2+]CC[NH2+]CCCS(=O)(=O)[O-],O=S(=O)([O-])CCC[NH2+]CCNCCCS(=O)(=O)O	O=S(=O)([O-])CCCNCC[NH2+]CCCS(=O)(=O)[O-],O=S(=O)([O-])CCCNCCNCCCS(=O)(=O)O	mol10821	O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O
9.8	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])CCCNCC[NH2+]CCCS(=O)(=O)[O-],O=S(=O)([O-])CCCNCCNCCCS(=O)(=O)O	O=S(=O)([O-])CCCNCCNCCCS(=O)(=O)[O-]	mol10821	O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O
3.24	IUPAC digitized pKa	2	1	N#[N+]c1ccc(CC(O)=[OH+])cc1	N#[N+]c1ccc(CC(=O)O)cc1	mol10824	N#[N+]c1ccc(CC(=O)O)cc1
2.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([P@@](=O)(O)OCC(F)(F)F)cc1	O=[N+]([O-])c1ccc([P@@](=O)([O-])OCC(F)(F)F)cc1	mol10825	O=[N+]([O-])c1ccc(P(=O)(O)OCC(F)(F)F)cc1
2.23	IUPAC digitized pKa	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
2.26	Datawarrior	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
2.23000001907349	QSARToolbox	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
2.25	QSARToolbox	0	-1	O=C(O)C#Cc1ccccc1	O=C([O-])C#Cc1ccccc1	mol10827	O=C(O)C#Cc1ccccc1
10.75	IUPAC digitized pKa	0	-1	O=c1ccoc2cccc(O)c12	O=c1ccoc2cccc([O-])c12	mol10828	O=c1ccoc2cccc(O)c12
8.82	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1(O)O	O=C1c2ccccc2C(=O)C1([O-])O	mol10829	O=C1c2ccccc2C(=O)C1(O)O
2.84	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)c1C(=O)O	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.26	IUPAC digitized pKa	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
6.17	IUPAC digitized pKa	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.88	OCHEM	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.8	OCHEM	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.5	OCHEM	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.85	OCHEM	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.83999991416931	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.19999980926514	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.79999995231628	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.86999988555908	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.61999988555908	QSARToolbox	-1	-2	O=C(O)c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)O)c1C(=O)O	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.26000022888184	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
3.8199999332428	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
6.17000007629395	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.51000022888184	QSARToolbox	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
5.87	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
4.2	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-],O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O	O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]	mol10830	O=C(O)c1cccc(C(=O)O)c1C(=O)O
2.64	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
4.15	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.67	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
2.42	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.71	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.01	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
2.52	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
2.82	OCHEM	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.84	OCHEM	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
4.9	OCHEM	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
2.84	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
2.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(O)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.19999980926514	QSARToolbox	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.83999991416931	QSARToolbox	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
5.2	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10831	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
3.24	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(O)c(=O)c1C(=O)O	O=C([O-])c1cccc(O)c(=O)c1C(=O)O,O=C(O)c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)O	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
6.26	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(O)c(=O)c1C(=O)O,O=C(O)c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)O	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
8.57	IUPAC digitized pKa	-2	-3	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	O=C([O-])c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C([O-])c1cccc(O)c(=O)c1C(=O)O,O=C(O)c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)O	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
6.26	AttenGpKa training set	-2	-3	O=C([O-])c1cccc([O-])c(=O)c1C(=O)O,O=C([O-])c1cccc(O)c(=O)c1C(=O)[O-],O=C(O)c1cccc([O-])c(=O)c1C(=O)[O-]	O=C([O-])c1cccc([O-])c(=O)c1C(=O)[O-]	mol10832	O=C(O)c1cccc(O)c(=O)c1C(=O)O
1.86	IUPAC digitized pKa	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.39	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
5.3	IUPAC digitized pKa	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.4	OCHEM	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
1.86000001430511	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1O	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
3.39000010490417	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
5.30000019073486	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1O,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1[O-],O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1O	O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1O,O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1[O-]	mol10833	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O
2.77	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(O)c(C(=O)O)c1	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
3.93	IUPAC digitized pKa	0	-1	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1	O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(O)c(C(=O)O)c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
4.88	IUPAC digitized pKa	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
3.07	OCHEM	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
3.93	OCHEM	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
2.76999998092651	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1	O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(O)c(C(=O)O)c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
3.9300000667572	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
4.88000011444092	QSARToolbox	-2	-3	O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c([O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])c([O-])c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c([O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	mol10834	O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
15.24	IUPAC digitized pKa	0	-1	N#Cc1ccc2[nH]ccc2c1	N#Cc1ccc2[n-]ccc2c1	mol10835	N#Cc1ccc2[nH]ccc2c1
15.289999961853	QSARToolbox	0	-1	N#Cc1ccc2[nH]ccc2c1	N#Cc1ccc2[n-]ccc2c1	mol10835	N#Cc1ccc2[nH]ccc2c1
7.53	IUPAC digitized pKa	0	-1	O=C1CCc2cc(O)ccc21	O=C1CCc2cc([O-])ccc21	mol10838	O=C1CCc2cc(O)ccc21
8.43	IUPAC digitized pKa	0	-1	O=C1CCc2cccc(O)c21	O=C1CCc2cccc([O-])c21	mol10839	O=C1CCc2cccc(O)c21
3.93	IUPAC digitized pKa	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
3.88	Datawarrior	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
3.88000011444092	QSARToolbox	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)/C=C\c1ccccc1	O=C([O-])/C=C\c1ccccc1	mol10840	O=C(O)/C=C\c1ccccc1
4.5	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.42	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.4	Datawarrior	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.45	OCHEM	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.26999998092651	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.42999982833862	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.42000007629395	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1	O=C([O-])/C=C/c1ccccc1	mol1166	O=C(O)/C=C/c1ccccc1
4.126	IUPAC digitized pKa	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.12	IUPAC digitized pKa	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.15	Datawarrior	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.1500001	OCHEM	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.123	OCHEM	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.13000011444092	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.12599992752075	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.11999988555908	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
4.1399998664856	QSARToolbox	0	-1	CC(=O)c1ccccc1C(=O)O	CC(=O)c1ccccc1C(=O)[O-]	mol1736	CC(=O)c1ccccc1C(=O)O
3.827	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.84	Datawarrior	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.83	OCHEM	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.8399999	OCHEM	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.82999992370605	QSARToolbox	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.82699990272522	QSARToolbox	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.81	AttenGpKa training set	0	-1	CC(=O)c1cccc(C(=O)O)c1	CC(=O)c1cccc(C(=O)[O-])c1	mol1737	CC(=O)c1cccc(C(=O)O)c1
3.7	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.72	Datawarrior	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.71	OCHEM	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
3.74000000953674	QSARToolbox	0	-1	CC(=O)c1ccc(C(=O)O)cc1	CC(=O)c1ccc(C(=O)[O-])cc1	mol1738	CC(=O)c1ccc(C(=O)O)cc1
5.41	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
6.16	Datawarrior	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
6.1599998	OCHEM	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
5.6	AttenGpKa training set	0	-1	CC(=O)c1cccc(=O)c(O)c1	CC(=O)c1cccc(=O)c([O-])c1	mol10841	CC(=O)c1cccc(=O)c(O)c1
10.66	IUPAC digitized pKa	-1	-2	O=C([O-])/C=C\c1ccccc1O,O=C(O)/C=C\c1ccccc1[O-]	O=C([O-])/C=C\c1ccccc1[O-]	mol10842	O=C(O)/C=C\c1ccccc1O
10.6599998474121	QSARToolbox	-1	-2	O=C([O-])/C=C\c1ccccc1O,O=C(O)/C=C\c1ccccc1[O-]	O=C([O-])/C=C\c1ccccc1[O-]	mol10842	O=C(O)/C=C\c1ccccc1O
4.64	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
9.45	IUPAC digitized pKa	-1	-2	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	O=C([O-])/C=C/c1ccc([O-])cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.42999982833862	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.6399998664856	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.68	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)cc1	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
8.37	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1ccc([O-])cc1,O=C([O-])/C=C/c1ccc(O)cc1	O=C([O-])/C=C/c1ccc([O-])cc1	mol10843	O=C(O)/C=C/c1ccc(O)cc1
4.52	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccccc(O)c1=O	O=C(O)Cc1ccccc([O-])c1=O,O=C([O-])Cc1ccccc(O)c1=O	mol10844	O=C(O)Cc1ccccc(O)c1=O
8.77	IUPAC digitized pKa	-1	-2	O=C(O)Cc1ccccc([O-])c1=O,O=C([O-])Cc1ccccc(O)c1=O	O=C([O-])Cc1ccccc([O-])c1=O	mol10844	O=C(O)Cc1ccccc(O)c1=O
3.04	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C(=O)O)c1	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
5.26	IUPAC digitized pKa	-1	-2	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
3.40000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C(=O)O)c1	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
5.26000022888184	QSARToolbox	-1	-2	Cc1ccc(C(=O)[O-])c(C(=O)O)c1,Cc1ccc(C(=O)O)c(C(=O)[O-])c1	Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10845	Cc1ccc(C(=O)O)c(C(=O)O)c1
3.38	IUPAC digitized pKa	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.49	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.41	OCHEM	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.48	OCHEM	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.47	OCHEM	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.5	OCHEM	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.68	OCHEM	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.48000001907349	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
4.57000017166138	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.38000011444092	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.55999994277954	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.69000005722046	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.5275	AttenGpKa training set	0	-1	CC(=O)Oc1ccccc1C(=O)O	CC(=O)Oc1ccccc1C(=O)[O-]	mol27	CC(=O)Oc1ccccc1C(=O)O
3.92	IUPAC digitized pKa	0	-1	CC(=O)Oc1ccc(C(=O)O)cc1	CC(=O)Oc1ccc(C(=O)[O-])cc1	mol10846	CC(=O)Oc1ccc(C(=O)O)cc1
4.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Oc1ccc(C(=O)O)cc1	CC(=O)Oc1ccc(C(=O)[O-])cc1	mol10846	CC(=O)Oc1ccc(C(=O)O)cc1
4.1399998664856	QSARToolbox	0	-1	CC(=O)Oc1ccc(C(=O)O)cc1	CC(=O)Oc1ccc(C(=O)[O-])cc1	mol10846	CC(=O)Oc1ccc(C(=O)O)cc1
2.48	IUPAC digitized pKa	0	-1	Cc1cccc(=O)c(O)c1C(=O)O	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
7.45	IUPAC digitized pKa	-1	-2	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	Cc1cccc(=O)c([O-])c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
3.15	IUPAC digitized pKa	0	-1	Cc1cccc(=O)c(O)c1C(=O)O	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
8.29	IUPAC digitized pKa	-1	-2	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	Cc1cccc(=O)c([O-])c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
3.2	AttenGpKa training set	0	-1	Cc1cccc(=O)c(O)c1C(=O)O	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
8.24	AttenGpKa training set	-1	-2	Cc1cccc(=O)c([O-])c1C(=O)O,Cc1cccc(=O)c(O)c1C(=O)[O-]	Cc1cccc(=O)c([O-])c1C(=O)[O-]	mol10849	Cc1cccc(=O)c(O)c1C(=O)O
2.52	IUPAC digitized pKa	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.59	IUPAC digitized pKa	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
3.02	IUPAC digitized pKa	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.96	IUPAC digitized pKa	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.58	OCHEM	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.85	OCHEM	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.55999994277954	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.57999992370605	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.03000020980835	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
2.51999998092651	QSARToolbox	0	-1	O=C(O)C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)O)c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.30000019073486	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
5.59000015258789	QSARToolbox	-1	-2	O=C([O-])C(C(=O)O)c1ccccc1	O=C([O-])C(C(=O)[O-])c1ccccc1	mol10850	O=C(O)C(C(=O)O)c1ccccc1
4.1	IUPAC digitized pKa	0	-1	O=C(O)/C=C\c1ccc(O)cc1O	O=C([O-])/C=C\c1ccc(O)cc1O,O=C(O)/C=C\c1ccc(O)cc1[O-],O=C(O)/C=C\c1ccc([O-])cc1O	mol10851	O=C(O)/C=C\c1ccc(O)cc1O
3.69	IUPAC digitized pKa	0	-1	O=C(O)/C=C\c1cc(O)ccc1O	O=C([O-])/C=C\c1cc(O)ccc1O,O=C(O)/C=C\c1cc(O)ccc1[O-],O=C(O)/C=C\c1cc([O-])ccc1O	mol10852	O=C(O)/C=C\c1cc(O)ccc1O
4.62	IUPAC digitized pKa	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
9.07	IUPAC digitized pKa	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
4.49	IUPAC digitized pKa	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
8.76	IUPAC digitized pKa	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
4.555	OCHEM	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
4.61999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
4.48999977111816	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)c(O)c1	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
9.69999980926514	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
8.76000022888184	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)c(O)c1,O=C(O)C=Cc1ccc(O)c([O-])c1,O=C(O)C=Cc1ccc([O-])c(O)c1	O=C([O-])C=Cc1ccc(O)c([O-])c1,O=C([O-])C=Cc1ccc([O-])c(O)c1,O=C(O)C=Cc1ccc([O-])c([O-])c1	mol10853	O=C(O)C=Cc1ccc(O)c(O)c1
2.51	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1C(=O)O	O=C(O)COc1ccccc1C(=O)[O-],O=C([O-])COc1ccccc1C(=O)O	mol10854	O=C(O)COc1ccccc1C(=O)O
4.36	IUPAC digitized pKa	-1	-2	O=C(O)COc1ccccc1C(=O)[O-],O=C([O-])COc1ccccc1C(=O)O	O=C([O-])COc1ccccc1C(=O)[O-]	mol10854	O=C(O)COc1ccccc1C(=O)O
3.14	IUPAC digitized pKa	0	-1	O=C(O)COC(=O)c1ccc(O)cc1	O=C(O)COC(=O)c1ccc([O-])cc1,O=C([O-])COC(=O)c1ccc(O)cc1	mol10855	O=C(O)COC(=O)c1ccc(O)cc1
2.67	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(C(=O)O)c1	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
5.16	IUPAC digitized pKa	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	COc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
3.0	OCHEM	0	-1	COc1ccc(C(=O)O)c(C(=O)O)c1	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
4.9	OCHEM	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	COc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
2.67000007629395	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(C(=O)O)c1	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
5.15999984741211	QSARToolbox	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)O)c1,COc1ccc(C(=O)O)c(C(=O)[O-])c1	COc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol10856	COc1ccc(C(=O)O)c(C(=O)O)c1
1.28	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(=O)cc(C(=O)O)o1	CCOC(=O)c1cc(=O)cc(C(=O)[O-])o1	mol10857	CCOC(=O)c1cc(=O)cc(C(=O)O)o1
16.6	IUPAC digitized pKa	0	-1	Cc1c[nH]c2ccccc12	Cc1c[n-]c2ccccc12	mol4320	Cc1c[nH]c2ccccc12
10.29	IUPAC digitized pKa	0	-1	C=CCc1ccccc1O	C=CCc1ccccc1[O-]	mol10858	C=CCc1ccccc1O
10.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=CCc1ccccc1O	C=CCc1ccccc1[O-]	mol10858	C=CCc1ccccc1O
10.23	AttenGpKa training set	0	-1	C=CCc1ccccc1O	C=CCc1ccccc1[O-]	mol10858	C=CCc1ccccc1O
10.23	IUPAC digitized pKa	0	-1	C=CCc1ccc(O)cc1	C=CCc1ccc([O-])cc1	mol10859	C=CCc1ccc(O)cc1
4.361	IUPAC digitized pKa	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.37	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.365	OCHEM	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.36999988555908	QSARToolbox	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	Cc1ccc(CC(=O)O)cc1	Cc1ccc(CC(=O)[O-])cc1	mol1843	Cc1ccc(CC(=O)O)cc1
9.14	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(C)c1O	CC(=O)c1cccc(C)c1[O-]	mol10862	CC(=O)c1cccc(C)c1O
7.74	IUPAC digitized pKa	0	-1	Cc1cc(C=O)cc(C)c1O	Cc1cc(C=O)cc(C)c1[O-]	mol10863	Cc1cc(C=O)cc(C)c1O
7.84	AttenGpKa training set	0	-1	Cc1cc(C=O)cc(C)c1O	Cc1cc(C=O)cc(C)c1[O-]	mol10863	Cc1cc(C=O)cc(C)c1O
3.716	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.8	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.667	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.678	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.743	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.755	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.79	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.73	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.758	OCHEM	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.72000002861023	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.74000000953674	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.71600008010864	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
3.79999995231628	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1C	Cc1cccc(C(=O)[O-])c1C	mol10864	Cc1cccc(C(=O)O)c1C
4.219	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.3	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.159	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.178	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.249	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.27	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.288	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.18	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.22	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.1799998	OCHEM	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.2595	OCHEM	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.17999982833862	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.2189998626709	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.30000019073486	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.1875	AttenGpKa training set	0	-1	Cc1ccc(C(=O)O)c(C)c1	Cc1ccc(C(=O)[O-])c(C)c1	mol10865	Cc1ccc(C(=O)O)c(C)c1
4.001	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.04	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.91	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.952	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.016	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.039	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.07	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.97	Datawarrior	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.99	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.0205	OCHEM	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.98000001907349	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
4.40000009536743	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.9825	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)O)c1	Cc1ccc(C)c(C(=O)[O-])c1	mol10866	Cc1ccc(C)c(C(=O)O)c1
3.354	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.26	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.242	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.293	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.423	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.451	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.466	IUPAC digitized pKa	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.23	Datawarrior	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.36	OCHEM	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.345	OCHEM	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.34999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.25	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.34500002861023	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
3.25999999046326	QSARToolbox	0	-1	Cc1cccc(C)c1C(=O)O	Cc1cccc(C)c1C(=O)[O-]	mol10867	Cc1cccc(C)c1C(=O)O
4.5	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.41	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.4099998	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.455	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.40999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1C	Cc1ccc(C(=O)[O-])cc1C	mol10868	Cc1ccc(C(=O)O)cc1C
4.298	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.39	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.295	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.3	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.31	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.304	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.307	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.3000002	OCHEM	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.345	OCHEM	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.30000019073486	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.32000017166138	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.3899998664856	QSARToolbox	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
4.335	AttenGpKa training set	0	-1	Cc1cc(C)cc(C(=O)O)c1	Cc1cc(C)cc(C(=O)[O-])c1	mol10869	Cc1cc(C)cc(C(=O)O)c1
1.89	IUPAC digitized pKa	0	-1	CCCCC#CC#CC(=O)O	CCCCC#CC#CC(=O)[O-]	mol10870	CCCCC#CC#CC(=O)O
1.88999998569489	QSARToolbox	0	-1	CCCCC#CC#CC(=O)O	CCCCC#CC#CC(=O)[O-]	mol10870	CCCCC#CC#CC(=O)O
4.3	IUPAC digitized pKa	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
6.84999990463257	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.23000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.35	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])c1ccccc1	mol10871	CC(C(=O)O)c1ccccc1
4.664	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.71	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.67	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.708	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.59	Datawarrior	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.66	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.5900002	OCHEM	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.64	Baltruschat ChEMBL	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.71000003814697	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.67000007629395	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCc1ccccc1	O=C([O-])CCc1ccccc1	mol1918	O=C(O)CCc1ccccc1
4.356	IUPAC digitized pKa	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.36	Datawarrior	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.3600001	OCHEM	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.355	OCHEM	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1	COc1ccc(CC(=O)[O-])cc1	mol1883	COc1ccc(CC(=O)O)cc1
10.0	IUPAC digitized pKa	0	-1	COc1cccc(C(C)=O)c1O	COc1cccc(C(C)=O)c1[O-]	mol10872	COc1cccc(C(C)=O)c1O
8.04	IUPAC digitized pKa	0	-1	COc1cc(C)cc(C=O)c1O	COc1cc(C)cc(C=O)c1[O-]	mol10873	COc1cc(C)cc(C=O)c1O
3.23	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1O	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
12.32	IUPAC digitized pKa	-1	-2	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	Cc1ccc(C)c(C(=O)[O-])c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1O	Cc1ccc(C)c(C(=O)[O-])c1O,Cc1ccc(C)c(C(=O)O)c1[O-]	mol10874	Cc1ccc(C)c(C(=O)O)c1O
4.2	IUPAC digitized pKa	0	-1	COc1ccc(C)cc1C(=O)O	COc1ccc(C)cc1C(=O)[O-]	mol10877	COc1ccc(C)cc1C(=O)O
4.19999980926514	QSARToolbox	0	-1	COc1ccc(C)cc1C(=O)O	COc1ccc(C)cc1C(=O)[O-]	mol10877	COc1ccc(C)cc1C(=O)O
4.18	AttenGpKa training set	0	-1	COc1ccc(C)cc1C(=O)O	COc1ccc(C)cc1C(=O)[O-]	mol10877	COc1ccc(C)cc1C(=O)O
10.34	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccccc1O	CCOC(=O)c1ccccc1[O-]	mol10884	CCOC(=O)c1ccccc1O
9.92	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccccc1O	CCOC(=O)c1ccccc1[O-]	mol10884	CCOC(=O)c1ccccc1O
9.65	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccccc1O	CCOC(=O)c1ccccc1[O-]	mol10884	CCOC(=O)c1ccccc1O
10.07	AttenGpKa training set	0	-1	CCOC(=O)c1ccccc1O	CCOC(=O)c1ccccc1[O-]	mol10884	CCOC(=O)c1ccccc1O
9.1	IUPAC digitized pKa	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
9.05	Datawarrior	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
9.0500002	OCHEM	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
9.05000019073486	QSARToolbox	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
9.12	AttenGpKa training set	0	-1	CCOC(=O)c1cccc(O)c1	CCOC(=O)c1cccc([O-])c1	mol10885	CCOC(=O)c1cccc(O)c1
8.5	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.44	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.34	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
9.34	Datawarrior	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
9.3400002	OCHEM	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.3	Baltruschat ChEMBL	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.34000015258789	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
8.36999988555908	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)cc1	CCOC(=O)c1ccc([O-])cc1	mol751	CCOC(=O)c1ccc(O)cc1
4.75	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1O	O=C(O)CCc1ccccc1[O-],O=C([O-])CCc1ccccc1O	mol10886	O=C(O)CCc1ccccc1O
4.32	IUPAC digitized pKa	0	-1	O=C(O)CCOc1ccccc1	O=C([O-])CCOc1ccccc1	mol10887	O=C(O)CCOc1ccccc1
4.27	AttenGpKa training set	0	-1	O=C(O)CCOc1ccccc1	O=C([O-])CCOc1ccccc1	mol10887	O=C(O)CCOc1ccccc1
3.64	IUPAC digitized pKa	0	-1	COc1ccccc1[C@H](O)C(=O)O	COc1ccccc1[C@H](O)C(=O)[O-]	mol10888	COc1ccccc1C(O)C(=O)O
3.64000010490417	QSARToolbox	0	-1	COc1ccccc1[C@H](O)C(=O)O	COc1ccccc1[C@H](O)C(=O)[O-]	mol10888	COc1ccccc1C(O)C(=O)O
3.42	IUPAC digitized pKa	0	-1	COc1ccc([C@@H](O)C(=O)O)cc1	COc1ccc([C@@H](O)C(=O)[O-])cc1	mol10889	COc1ccc(C(O)C(=O)O)cc1
3.42000007629395	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(=O)O)cc1	COc1ccc([C@@H](O)C(=O)[O-])cc1	mol10889	COc1ccc(C(O)C(=O)O)cc1
4.41	IUPAC digitized pKa	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
10.53	IUPAC digitized pKa	-1	-2	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	COc1cc(CC(=O)[O-])ccc1[O-]	mol752	COc1cc(CC(=O)O)ccc1O
4.40999984741211	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
1.52999997138977	QSARToolbox	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
4.42	AttenGpKa training set	0	-1	COc1cc(CC(=O)O)ccc1O	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	mol752	COc1cc(CC(=O)O)ccc1O
9.87	AttenGpKa training set	-1	-2	COc1cc(CC(=O)O)ccc1[O-],COc1cc(CC(=O)[O-])ccc1O	COc1cc(CC(=O)[O-])ccc1[O-]	mol752	COc1cc(CC(=O)O)ccc1O
3.2	IUPAC digitized pKa	0	-1	CCOc1ccc(C(=O)O)c(O)c1	CCOc1ccc(C(=O)[O-])c(O)c1,CCOc1ccc(C(=O)O)c([O-])c1	mol10890	CCOc1ccc(C(=O)O)c(O)c1
3.20000004768372	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(O)c1	CCOc1ccc(C(=O)[O-])c(O)c1,CCOc1ccc(C(=O)O)c([O-])c1	mol10890	CCOc1ccc(C(=O)O)c(O)c1
3.98	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.94	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.9	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.86	IUPAC digitized pKa	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.98000001907349	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.52999997138977	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.5	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
3.755	AttenGpKa training set	0	-1	COc1cccc(C(=O)O)c1OC	COc1cccc(C(=O)[O-])c1OC	mol10891	COc1cccc(C(=O)O)c1OC
4.36	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.32	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.28	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.26	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.24	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.3600001335144	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.57999992370606	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
4.47	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(OC)c1	COc1ccc(C(=O)[O-])c(OC)c1	mol10892	COc1ccc(C(=O)O)c(OC)c1
3.44	IUPAC digitized pKa	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
3.44000005722046	QSARToolbox	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
3.54999995231628	QSARToolbox	0	-1	COc1cccc(OC)c1C(=O)O	COc1cccc(OC)c1C(=O)[O-]	mol10893	COc1cccc(OC)c1C(=O)O
3.97	IUPAC digitized pKa	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.95	IUPAC digitized pKa	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.92	IUPAC digitized pKa	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.9	IUPAC digitized pKa	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.87	IUPAC digitized pKa	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.97000002861023	QSARToolbox	0	-1	COc1cc(OC)cc(C(=O)O)c1	COc1cc(OC)cc(C(=O)[O-])c1	mol10895	COc1cc(OC)cc(C(=O)O)c1
3.97	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
5.65	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
4.36	OCHEM	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
5.4	OCHEM	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
4.59999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
5.73999977111816	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol10897	O=C(O)C1C2C=CC(C2)C1C(=O)O
8.08	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(O)c(O)c1	CCOC(=O)c1ccc([O-])c(O)c1,CCOC(=O)c1ccc(O)c([O-])c1	mol10898	CCOC(=O)c1ccc(O)c(O)c1
11.65	IUPAC digitized pKa	-1	-2	CCOC(=O)c1ccc([O-])c(O)c1,CCOC(=O)c1ccc(O)c([O-])c1	CCOC(=O)c1ccc([O-])c([O-])c1	mol10898	CCOC(=O)c1ccc(O)c(O)c1
10.3	IUPAC digitized pKa	0	-1	COC(=O)c1cccc(OC)c1O	COC(=O)c1cccc(OC)c1[O-]	mol10899	COC(=O)c1cccc(OC)c1O
9.85	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(OC)cc1O	COC(=O)c1ccc(OC)cc1[O-]	mol10900	COC(=O)c1ccc(OC)cc1O
9.21	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(OC)c(O)c1	COC(=O)c1ccc(OC)c([O-])c1	mol10901	COC(=O)c1ccc(OC)c(O)c1
8.3	IUPAC digitized pKa	0	-1	COC(=O)c1ccc(O)c(OC)c1	COC(=O)c1ccc([O-])c(OC)c1	mol10902	COC(=O)c1ccc(O)c(OC)c1
4.56	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccc(O)c(O)c1	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
9.36	IUPAC digitized pKa	-1	-2	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
11.6	IUPAC digitized pKa	-2	-3	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	O=C([O-])CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
4.3	Baltruschat ChEMBL	0	-1	O=C(O)CCc1ccc(O)c(O)c1	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
9.51000022888184	QSARToolbox	-1	-2	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
4.38	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(O)c(O)c1	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
9.52	AttenGpKa training set	-1	-2	O=C([O-])CCc1ccc(O)c(O)c1,O=C(O)CCc1ccc(O)c([O-])c1,O=C(O)CCc1ccc([O-])c(O)c1	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
12.15	AttenGpKa training set	-2	-3	O=C([O-])CCc1ccc(O)c([O-])c1,O=C([O-])CCc1ccc([O-])c(O)c1,O=C(O)CCc1ccc([O-])c([O-])c1	O=C([O-])CCc1ccc([O-])c([O-])c1	mol10903	O=C(O)CCc1ccc(O)c(O)c1
4.34	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.49	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.28	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.25	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.32	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.38	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.2	Datawarrior	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.1999998	OCHEM	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.34000015258789	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.19999980926514	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.48999977111816	QSARToolbox	-1	-2	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
4.27	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1O	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	mol10904	COc1cc(C(=O)O)cc(OC)c1O
9.0	AttenGpKa training set	-1	-2	COc1cc(C(=O)O)cc(OC)c1[O-],COc1cc(C(=O)[O-])cc(OC)c1O	COc1cc(C(=O)[O-])cc(OC)c1[O-]	mol10904	COc1cc(C(=O)O)cc(OC)c1O
10.47	IUPAC digitized pKa	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.49	IUPAC digitized pKa	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.31	IUPAC digitized pKa	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.34	IUPAC digitized pKa	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.5	OCHEM	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.325	OCHEM	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.4	Baltruschat ChEMBL	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.44333333	AttenGpKa training set	0	-1	CC(C)c1ccccc1O	CC(C)c1ccccc1[O-]	mol450	CC(C)c1ccccc1O
10.16	IUPAC digitized pKa	0	-1	CC(C)c1cccc(O)c1	CC(C)c1cccc([O-])c1	mol457	CC(C)c1cccc(O)c1
10.2	OCHEM	0	-1	CC(C)c1cccc(O)c1	CC(C)c1cccc([O-])c1	mol457	CC(C)c1cccc(O)c1
10.1	OCHEM	0	-1	CC(C)c1cccc(O)c1	CC(C)c1cccc([O-])c1	mol457	CC(C)c1cccc(O)c1
10.24	IUPAC digitized pKa	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.26	IUPAC digitized pKa	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.04	IUPAC digitized pKa	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.2	OCHEM	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.25	OCHEM	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.1	Baltruschat ChEMBL	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.1999998092651	QSARToolbox	0	-1	CC(C)c1ccc(O)cc1	CC(C)c1ccc([O-])cc1	mol2004	CC(C)c1ccc(O)cc1
10.47	IUPAC digitized pKa	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.58	IUPAC digitized pKa	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.5	OCHEM	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.525	OCHEM	0	-1	CCCc1ccccc1O	CCCc1ccccc1[O-]	mol2234	CCCc1ccccc1O
10.34	IUPAC digitized pKa	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
10.3	OCHEM	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
10.21	OCHEM	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
10.28	AttenGpKa training set	0	-1	CCCc1ccc(O)cc1	CCCc1ccc([O-])cc1	mol1949	CCCc1ccc(O)cc1
10.67	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.71	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.69	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.64	Datawarrior	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.7	OCHEM	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.6999998092651	QSARToolbox	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.565	AttenGpKa training set	0	-1	Cc1cc(C)c(C)c(O)c1	Cc1cc(C)c(C)c([O-])c1	mol440	Cc1cc(C)c(C)c(O)c1
10.57	IUPAC digitized pKa	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.55	Datawarrior	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.6	OCHEM	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.6000003814697	QSARToolbox	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.545	AttenGpKa training set	0	-1	Cc1cc(C)c(O)cc1C	Cc1cc(C)c([O-])cc1C	mol1813	Cc1cc(C)c(O)cc1C
10.86	IUPAC digitized pKa	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.89	IUPAC digitized pKa	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.99	IUPAC digitized pKa	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.9	Datawarrior	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.88	OCHEM	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.875	OCHEM	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.8999996185303	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.80333333	AttenGpKa training set	0	-1	Cc1cc(C)c(O)c(C)c1	Cc1cc(C)c([O-])c(C)c1	mol1369	Cc1cc(C)c(O)c(C)c1
10.25	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1C	Cc1cc([O-])cc(C)c1C	mol1814	Cc1cc(O)cc(C)c1C
10.51	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1C	Cc1cc([O-])cc(C)c1C	mol1814	Cc1cc(O)cc(C)c1C
10.38	OCHEM	0	-1	Cc1cc(O)cc(C)c1C	Cc1cc([O-])cc(C)c1C	mol1814	Cc1cc(O)cc(C)c1C
10.2	AttenGpKa training set	0	-1	Cc1cc(O)cc(C)c1C	Cc1cc([O-])cc(C)c1C	mol1814	Cc1cc(O)cc(C)c1C
10.84	IUPAC digitized pKa	0	-1	COc1cc(C)c(O)c(C)c1	COc1cc(C)c([O-])c(C)c1	mol10905	COc1cc(C)c(O)c(C)c1
10.63	AttenGpKa training set	0	-1	COc1cc(C)c(O)c(C)c1	COc1cc(C)c([O-])c(C)c1	mol10905	COc1cc(C)c(O)c(C)c1
4.197	IUPAC digitized pKa	-1	-2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)C2	O=C([O-])[C@]12CC[C@](C(=O)[O-])(CC1)C2	mol10906	O=C(O)C12CCC(C(=O)O)(CC1)C2
5.284	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)C2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)C2	mol10906	O=C(O)C12CCC(C(=O)O)(CC1)C2
4.02	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
5.75	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
4.37	OCHEM	0	-1	O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
5.36	OCHEM	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
4.69999980926514	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
5.65999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol10907	O=C(O)C1C2CCC(C2)C1C(=O)O
9.45	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.51	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.39	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.34	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.29	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.24	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.19	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.15	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.1	IUPAC digitized pKa	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.56	OCHEM	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.5600004196167	QSARToolbox	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
9.66	AttenGpKa training set	0	-1	OCc1cc(CO)c(O)c(CO)c1	[O-]c1c(CO)cc(CO)cc1CO	mol10908	OCc1cc(CO)c(O)c(CO)c1
7.02	IUPAC digitized pKa	0	-1	CC(C)c1ccccc1S	CC(C)c1ccccc1[S-]	mol10909	CC(C)c1ccccc1S
5.084	IUPAC digitized pKa	0	-1	O=C(O)C12CCC(CC1)CC2	O=C([O-])C12CCC(CC1)CC2	mol10910	O=C(O)C12CCC(CC1)CC2
6.75	QSARToolbox	0	-1	O=C(O)C12CCC(CC1)CC2	O=C([O-])C12CCC(CC1)CC2	mol10910	O=C(O)C12CCC(CC1)CC2
5.08	AttenGpKa training set	0	-1	O=C(O)C12CCC(CC1)CC2	O=C([O-])C12CCC(CC1)CC2	mol10910	O=C(O)C12CCC(CC1)CC2
4.86	IUPAC digitized pKa	0	-1	O=C(O)CCC[C@H]1CCCC1=O	O=C([O-])CCC[C@H]1CCCC1=O	mol10911	O=C(O)CCCC1CCCC1=O
4.63	IUPAC digitized pKa	0	-1	CC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](C(=O)[O-])C1(C)C	mol10912	CC(=O)C1CC(C(=O)O)C1(C)C
4.6300001	OCHEM	0	-1	CC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](C(=O)[O-])C1(C)C	mol10912	CC(=O)C1CC(C(=O)O)C1(C)C
10.94	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
11.9	Datawarrior	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
10.8999996185303	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
10.9399995803833	QSARToolbox	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
11.23	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]1CCCCC1=O	CCOC(=O)[C@@H]1CCC[CH-]C1=O,CCOC(=O)[C-]1CCCCC1=O	mol10913	CCOC(=O)C1CCCCC1=O
3.87	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCCC[C@H]1C(=O)[O-]	mol10915	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O
7.6	IUPAC digitized pKa	-1	-2	O=C(O)[C@H]1CCCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1CCCCC[C@H]1C(=O)[O-]	mol10915	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O
3.86999988555908	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCCC[C@H]1C(=O)[O-]	mol10915	O=C(O)[C@H]1CCCCC[C@H]1C(=O)O
4.3	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCCC[C@H]1C(=O)O	mol10916	O=C(O)[C@@H]1CCCCC[C@H]1C(=O)O
6.18	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCCC[C@H]1C(=O)[O-]	mol10916	O=C(O)[C@@H]1CCCCC[C@H]1C(=O)O
4.66	IUPAC digitized pKa	0	-1	COC(=O)[C@H]1CC[C@H](C(=O)O)CC1	COC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	mol10917	COC(=O)[C@H]1CC[C@H](C(=O)O)CC1
4.16	IUPAC digitized pKa	0	-1	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O	CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	mol10918	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O
6.58	IUPAC digitized pKa	-1	-2	CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol10918	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O
4.16	AttenGpKa training set	-1	-2	CC[C@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol10918	CC[C@@]1(C(=O)O)C[C@]1(CC)C(=O)O
3.53	IUPAC digitized pKa	0	-1	CC[C@@]1(C(=O)O)C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	mol10919	CC[C@@]1(C(=O)O)C[C@@]1(CC)C(=O)O
5.03	IUPAC digitized pKa	-1	-2	CC[C@@]1(C(=O)[O-])C[C@@]1(CC)C(=O)O	CC[C@@]1(C(=O)[O-])C[C@@]1(CC)C(=O)[O-]	mol10919	CC[C@@]1(C(=O)O)C[C@@]1(CC)C(=O)O
7.03	IUPAC digitized pKa	0	-1	CCOC(=O)C(=O)[C@@H](C)C(=O)OCC	CCOC(=O)C(=O)[C-](C)C(=O)OCC	mol10920	CCOC(=O)C(=O)C(C)C(=O)OCC
2.62	IUPAC digitized pKa	0	-1	O=C(O)C(O)(C(=O)O)C1CCCCC1	O=C([O-])C(O)(C(=O)O)C1CCCCC1	mol10921	O=C(O)C(O)(C(=O)O)C1CCCCC1
4.78	IUPAC digitized pKa	-1	-2	O=C([O-])C(O)(C(=O)O)C1CCCCC1	O=C([O-])C(O)(C(=O)[O-])C1CCCCC1	mol10921	O=C(O)C(O)(C(=O)O)C1CCCCC1
9.82	IUPAC digitized pKa	0	-1	CC(C)C(=O)CC(=O)C(C)C	CC(C)C(=O)[CH-]C(=O)C(C)C,C[C-](C)C(=O)CC(=O)C(C)C	mol10923	CC(C)C(=O)CC(=O)C(C)C
9.86	IUPAC digitized pKa	0	-1	CC(C)C(=O)CC(=O)C(C)C	CC(C)C(=O)[CH-]C(=O)C(C)C,C[C-](C)C(=O)CC(=O)C(C)C	mol10923	CC(C)C(=O)CC(=O)C(C)C
9.8599997	OCHEM	0	-1	CC(C)C(=O)CC(=O)C(C)C	CC(C)C(=O)[CH-]C(=O)C(C)C,C[C-](C)C(=O)CC(=O)C(C)C	mol10923	CC(C)C(=O)CC(=O)C(C)C
9.2	IUPAC digitized pKa	0	-1	CCCCCC(=O)CC(C)=O	CCCC[CH-]C(=O)CC(C)=O,CCCCCC(=O)[CH-]C(C)=O,[CH2-]C(=O)CC(=O)CCCCC	mol10924	CCCCCC(=O)CC(C)=O
9.1999998	OCHEM	0	-1	CCCCCC(=O)CC(C)=O	CCCC[CH-]C(=O)CC(C)=O,CCCCCC(=O)[CH-]C(C)=O,[CH2-]C(=O)CC(=O)CCCCC	mol10924	CCCCCC(=O)CC(C)=O
3.44	IUPAC digitized pKa	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
3.54	IUPAC digitized pKa	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
3.64	IUPAC digitized pKa	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
3.7	IUPAC digitized pKa	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
4.13	IUPAC digitized pKa	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
3.53999996185303	QSARToolbox	0	-1	CCOC(=O)C(CC)(CC)C(=O)O	CCOC(=O)C(CC)(CC)C(=O)[O-]	mol10925	CCOC(=O)C(CC)(CC)C(=O)O
4.98	IUPAC digitized pKa	0	-1	COC(=O)C(C)(C)C(C)(C)C(=O)O	COC(=O)C(C)(C)C(C)(C)C(=O)[O-]	mol10926	COC(=O)C(C)(C)C(C)(C)C(=O)O
5.48	IUPAC digitized pKa	0	-1	COC(=O)C(C)(C)C(C)(C)C(=O)O	COC(=O)C(C)(C)C(C)(C)C(=O)[O-]	mol10926	COC(=O)C(C)(C)C(C)(C)C(=O)O
4.98000001907349	QSARToolbox	0	-1	COC(=O)C(C)(C)C(C)(C)C(=O)O	COC(=O)C(C)(C)C(C)(C)C(=O)[O-]	mol10926	COC(=O)C(C)(C)C(C)(C)C(=O)O
4.55	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)[O-]	mol497	O=C(O)CCCCCCCC(=O)O
5.5	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.56	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)[O-]	mol497	O=C(O)CCCCCCCC(=O)O
5.53	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
3.49	OCHEM	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.84	OCHEM	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.2	OCHEM	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.40999984741211	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
5.41	AttenGpKa training set	0	-1	O=C(O)CCCCCCCC(=O)O	O=C([O-])CCCCCCCC(=O)O	mol497	O=C(O)CCCCCCCC(=O)O
3.67	IUPAC digitized pKa	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
7.42	IUPAC digitized pKa	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.85	OCHEM	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.61999988555908	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.48000001907349	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
7.11999988555908	QSARToolbox	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.57	AttenGpKa training set	0	-1	CCC(CC)(CC(=O)O)CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)O	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
7.27	AttenGpKa training set	-1	-2	CCC(CC)(CC(=O)[O-])CC(=O)O	CCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol10927	CCC(CC)(CC(=O)O)CC(=O)O
3.78	IUPAC digitized pKa	0	-1	CC(C)C(C)(CC(=O)O)CC(=O)O	CC(C)C(C)(CC(=O)[O-])CC(=O)O	mol10928	CC(C)C(C)(CC(=O)O)CC(=O)O
6.92	IUPAC digitized pKa	-1	-2	CC(C)C(C)(CC(=O)[O-])CC(=O)O	CC(C)C(C)(CC(=O)[O-])CC(=O)[O-]	mol10928	CC(C)C(C)(CC(=O)O)CC(=O)O
2.15	IUPAC digitized pKa	0	-1	CCCCC(CC)(C(=O)O)C(=O)O	CCCCC(CC)(C(=O)[O-])C(=O)O	mol10929	CCCCC(CC)(C(=O)O)C(=O)O
7.25	IUPAC digitized pKa	-1	-2	CCCCC(CC)(C(=O)[O-])C(=O)O	CCCCC(CC)(C(=O)[O-])C(=O)[O-]	mol10929	CCCCC(CC)(C(=O)O)C(=O)O
2.124	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.848	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.18	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.6	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.15	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.141	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.134	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.128	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.127	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.131	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.136	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.42	IUPAC digitized pKa	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.829	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.827	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.83	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.838	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
8.861	IUPAC digitized pKa	-1	-2	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)[O-])C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
2.12	OCHEM	0	-1	CC(C)C(C(=O)O)(C(=O)O)C(C)C	CC(C)C(C(=O)[O-])(C(=O)O)C(C)C	mol10930	CC(C)C(C(=O)O)(C(=O)O)C(C)C
1.82	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.15	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
1.86	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.18	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.15	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.34	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.04	OCHEM	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.355	OCHEM	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.0699999332428	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51000022888184	QSARToolbox	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.04999995231628	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.70000004768372	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.07	AttenGpKa training set	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51	AttenGpKa training set	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.66	IUPAC digitized pKa	0	-1	CCCCCCC(O)(C(=O)O)C(=O)O	CCCCCCC(O)(C(=O)[O-])C(=O)O	mol10932	CCCCCCC(O)(C(=O)O)C(=O)O
4.02	IUPAC digitized pKa	-1	-2	CCCCCCC(O)(C(=O)[O-])C(=O)O	CCCCCCC(O)(C(=O)[O-])C(=O)[O-]	mol10932	CCCCCCC(O)(C(=O)O)C(=O)O
1.7	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1[N+](=O)[O-]	O=C1c2ccccc2C(=O)[C-]1[N+](=O)[O-]	mol10933	O=C1c2ccccc2C(=O)C1[N+](=O)[O-]
2.875	IUPAC digitized pKa	0	-1	O=C(O)c1cnc2ccccc2n1,O=C([O-])c1cnc2ccccc2[nH+]1,O=C([O-])c1c[nH+]c2ccccc2n1	O=C([O-])c1cnc2ccccc2n1	mol10934	O=C(O)c1cnc2ccccc2n1
2.8	IUPAC digitized pKa	0	-1	O=C(O)c1cnc2ccccc2n1,O=C([O-])c1cnc2ccccc2[nH+]1,O=C([O-])c1c[nH+]c2ccccc2n1	O=C([O-])c1cnc2ccccc2n1	mol10934	O=C(O)c1cnc2ccccc2n1
2.76	IUPAC digitized pKa	0	-1	O=C(O)c1cnc2ccccc2n1,O=C([O-])c1cnc2ccccc2[nH+]1,O=C([O-])c1c[nH+]c2ccccc2n1	O=C([O-])c1cnc2ccccc2n1	mol10934	O=C(O)c1cnc2ccccc2n1
4.026	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc2ncc[nH+]c12,O=C(O)c1cccc2nccnc12,O=C([O-])c1cccc2[nH+]ccnc12	O=C([O-])c1cccc2nccnc12	mol10935	O=C(O)c1cccc2nccnc12
3.64	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2nccnc2c1,O=C([O-])c1ccc2[nH+]ccnc2c1,O=C([O-])c1ccc2ncc[nH+]c2c1	O=C([O-])c1ccc2nccnc2c1	mol10936	O=C(O)c1ccc2nccnc2c1
2.58	IUPAC digitized pKa	0	-1	O=C([O-])c1[nH+]c2ccccc2nc1O,O=C([O-])c1nc2ccccc2[nH+]c1O,O=C(O)c1[nH+]c2ccccc2nc1[O-],O=C(O)c1nc2ccccc2nc1O	O=C([O-])c1nc2ccccc2nc1O,O=C([O-])c1[nH+]c2ccccc2nc1[O-],O=C(O)c1nc2ccccc2nc1[O-]	mol10937	O=C(O)c1nc2ccccc2nc1O
9.43	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc2ccccc2nc1O,O=C([O-])c1[nH+]c2ccccc2nc1[O-],O=C(O)c1nc2ccccc2nc1[O-]	O=C([O-])c1nc2ccccc2nc1[O-]	mol10937	O=C(O)c1nc2ccccc2nc1O
14.91	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc2cc([N+](=O)[O-])ccc2[nH]1,O=C(O)c1cc2cc([N+](=O)[O-])ccc2[n-]1	O=C([O-])c1cc2cc([N+](=O)[O-])ccc2[n-]1	mol10938	O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
1.94	IUPAC digitized pKa	0	-1	O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21	O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c21	mol10939	O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21
12.36	IUPAC digitized pKa	0	-1	O=Cc1c[nH]c2ccccc12	O=Cc1c[n-]c2ccccc12	mol10940	O=Cc1c[nH]c2ccccc12
17.13	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	O=C([O-])c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.75	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.84	AttenGpKa training set	0	-1	O=C(O)c1cc2ccccc2[nH]1	O=C([O-])c1cc2ccccc2[nH]1,O=C(O)c1cc2ccccc2[n-]1	mol10945	O=C(O)c1cc2ccccc2[nH]1
3.87	IUPAC digitized pKa	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
15.59	IUPAC digitized pKa	-1	-2	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	O=C([O-])c1c[n-]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.27	Datawarrior	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.25	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.28999996185303	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.29	AttenGpKa training set	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C(O)c1c[n-]c2ccccc12,O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
16.92	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	O=C([O-])c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.1	Datawarrior	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.0999999	OCHEM	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
3.77999997138977	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
16.4500007629395	QSARToolbox	-1	-2	O=C([O-])c1ccc2[nH]ccc2c1,O=C(O)c1ccc2[n-]ccc2c1	O=C([O-])c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.01	IUPAC digitized pKa	0	-1	O=c1cc(-c2ccccc2)[nH]o1	O=c1cc(-c2ccccc2)[n-]o1	mol10948	O=c1cc(-c2ccccc2)[nH]o1
4.27	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)[nH]o1	O=c1cc(-c2ccccc2)[n-]o1	mol10948	O=c1cc(-c2ccccc2)[nH]o1
7.31	IUPAC digitized pKa	0	-1	O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1	O=c1[n-]c(=O)c(-c2ccccc2)n[nH]1,O=c1[n-]nc(-c2ccccc2)c(=O)[nH]1	mol10949	O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1
2.88	IUPAC digitized pKa	0	-1	O=C(O)c1cn(-c2ccccc2)nn1,O=C([O-])c1cn(-c2ccccc2)n[nH+]1,O=C([O-])c1cn(-c2ccccc2)[nH+]n1	O=C([O-])c1cn(-c2ccccc2)nn1	mol10950	O=C(O)c1cn(-c2ccccc2)nn1
3.55	IUPAC digitized pKa	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
3.57	IUPAC digitized pKa	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
3.56	OCHEM	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
3.54999995231628	QSARToolbox	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
3.5699999332428	QSARToolbox	0	-1	O=C(O)C=C(Cl)c1ccccc1	O=C([O-])C=C(Cl)c1ccccc1	mol10951	O=C(O)C=C(Cl)c1ccccc1
4.23	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccccc1Br	O=C([O-])/C=C/c1ccccc1Br	mol1888	O=C(O)/C=C/c1ccccc1Br
4.41	OCHEM	0	-1	O=C(O)/C=C/c1ccccc1Br	O=C([O-])/C=C/c1ccccc1Br	mol1888	O=C(O)/C=C/c1ccccc1Br
4.33	OCHEM	0	-1	O=C(O)/C=C/c1ccccc1Br	O=C([O-])/C=C/c1ccccc1Br	mol1888	O=C(O)/C=C/c1ccccc1Br
4.32	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1Br	O=C([O-])/C=C/c1ccccc1Br	mol1888	O=C(O)/C=C/c1ccccc1Br
4.28	IUPAC digitized pKa	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
4.18	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1F	O=C([O-])/C=C/c1ccccc1F	mol10952	O=C(O)/C=C/c1ccccc1F
2.87	IUPAC digitized pKa	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.93	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.9	OCHEM	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.9300000667572	QSARToolbox	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
2.86999988555908	QSARToolbox	0	-1	N#Cc1ccc(OCC(=O)O)cc1	N#Cc1ccc(OCC(=O)[O-])cc1	mol1823	N#Cc1ccc(OCC(=O)O)cc1
3.62	IUPAC digitized pKa	0	-1	O=C(O)/C=C\c1cc(Br)ccc1O	O=C(O)/C=C\c1cc(Br)ccc1[O-],O=C([O-])/C=C\c1cc(Br)ccc1O	mol10954	O=C(O)/C=C\c1cc(Br)ccc1O
3.87	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
3.9000001	OCHEM	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(C=C[N+](=O)[O-])c1	O=C([O-])c1cccc(C=C[N+](=O)[O-])c1	mol10955	O=C(O)c1cccc(C=C[N+](=O)[O-])c1
3.94	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1	O=C([O-])c1ccc(C=C[N+](=O)[O-])cc1	mol10956	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
3.9400001	OCHEM	0	-1	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1	O=C([O-])c1ccc(C=C[N+](=O)[O-])cc1	mol10956	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1	O=C([O-])c1ccc(C=C[N+](=O)[O-])cc1	mol10956	O=C(O)c1ccc(C=C[N+](=O)[O-])cc1
5.27	IUPAC digitized pKa	0	-1	O=C1CCc2c([N+](=O)[O-])ccc(O)c21	O=C1CCc2c([N+](=O)[O-])ccc([O-])c21	mol10957	O=C1CCc2c([N+](=O)[O-])ccc(O)c21
5.31	IUPAC digitized pKa	0	-1	O=C1CCc2ccc([N+](=O)[O-])c(O)c21	O=C1CCc2ccc([N+](=O)[O-])c([O-])c21	mol10958	O=C1CCc2ccc([N+](=O)[O-])c(O)c21
3.88	IUPAC digitized pKa	0	-1	N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1	N#Cc1cccc(C[C-]([N+](=O)[O-])[N+](=O)[O-])c1	mol10959	N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1
3.0	IUPAC digitized pKa	0	-1	O=C(O)COC(=O)c1ccc(Cl)cc1	O=C([O-])COC(=O)c1ccc(Cl)cc1	mol10960	O=C(O)COC(=O)c1ccc(Cl)cc1
3.54	IUPAC digitized pKa	0	-1	O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1O	O=C([O-])/C=C\c1cc([N+](=O)[O-])ccc1O,O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1[O-]	mol10961	O=C(O)/C=C\c1cc([N+](=O)[O-])ccc1O
2.93	IUPAC digitized pKa	0	-1	O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])COC(=O)c1ccc([N+](=O)[O-])cc1	mol10962	O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1
7.57	IUPAC digitized pKa	0	-1	O=C1CCN(c2ccccc2)N1	O=C1CCN(c2ccccc2)[N-]1	mol6934	O=C1CCN(c2ccccc2)N1
9.05	IUPAC digitized pKa	0	-1	O=C1C=NN(c2ccccc2)C1	O=c1cnn(-c2ccccc2)[cH-]1	mol10963	O=C1C=NN(c2ccccc2)C1
6.56	IUPAC digitized pKa	0	-1	O=C1CC=NN1c1ccccc1	O=c1[cH-]cnn1-c1ccccc1	mol10964	O=C1CC=NN1c1ccccc1
9.85	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c(=O)c2ccccc21	Cn1c(=O)[n-]c(=O)c2ccccc21	mol10968	Cn1c(=O)[nH]c(=O)c2ccccc21
10.6	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]c2ccccc2c1=O	Cn1c(=O)[n-]c2ccccc2c1=O	mol10969	Cn1c(=O)[nH]c2ccccc2c1=O
5.53	IUPAC digitized pKa	0	-1	CCOC(=O)c1nc2cnc[nH]c-2nc1=O	CCOC(=O)c1nc2cnc[n-]c-2nc1=O	mol10970	CCOC(=O)c1nc2cnc[nH]c-2nc1=O
2.86	IUPAC digitized pKa	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
3.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
2.8599999	OCHEM	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
2.85999989509583	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
2.925	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol10971	CC(Oc1ccc(Cl)cc1Cl)C(=O)O
4.42	IUPAC digitized pKa	0	-1	O=C(O)CCOc1ccc(Cl)cc1Cl	O=C([O-])CCOc1ccc(Cl)cc1Cl	mol10972	O=C(O)CCOc1ccc(Cl)cc1Cl
4.42000007629395	QSARToolbox	0	-1	O=C(O)CCOc1ccc(Cl)cc1Cl	O=C([O-])CCOc1ccc(Cl)cc1Cl	mol10972	O=C(O)CCOc1ccc(Cl)cc1Cl
3.01	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1C(=O)O	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	mol10973	O=C(O)CSc1ccccc1C(=O)O
3.99	IUPAC digitized pKa	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
2.93	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccccc1C(=O)O	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	mol10973	O=C(O)CSc1ccccc1C(=O)O
4.01	IUPAC digitized pKa	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
3.99000000953674	QSARToolbox	-1	-2	O=C(O)CSc1ccccc1C(=O)[O-],O=C([O-])CSc1ccccc1C(=O)O	O=C([O-])CSc1ccccc1C(=O)[O-]	mol10973	O=C(O)CSc1ccccc1C(=O)O
3.28	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(C(=O)O)c1	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
4.15	IUPAC digitized pKa	-1	-2	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	O=C([O-])CSc1cccc(C(=O)[O-])c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)CSc1cccc(C(=O)[O-])c1,O=C([O-])CSc1cccc(C(=O)O)c1	O=C([O-])CSc1cccc(C(=O)[O-])c1	mol10974	O=C(O)CSc1cccc(C(=O)O)c1
3.19	IUPAC digitized pKa	0	-1	O=C(O)CSc1ccc(C(=O)O)cc1	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
4.29	IUPAC digitized pKa	-1	-2	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	O=C([O-])CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)CSc1ccc(C(=O)O)cc1	O=C([O-])CSc1ccc(C(=O)O)cc1,O=C(O)CSc1ccc(C(=O)[O-])cc1	mol10975	O=C(O)CSc1ccc(C(=O)O)cc1
2.1	IUPAC digitized pKa	0	-1	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,Cn1c(=O)c2[nH+]c(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	mol10976	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O
6.3	IUPAC digitized pKa	-1	-2	Cn1c(=O)c2nc(C(=O)O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)[O-])c(=O)[n-]c2n(C)c1=O	mol10976	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O
2.09999990463257	QSARToolbox	0	-1	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,Cn1c(=O)c2[nH+]c(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c(=O)[nH]c2n(C)c1=O	mol10976	Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O
8.19	IUPAC digitized pKa	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
8.27	Datawarrior	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
8.2700005	OCHEM	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
8.27000045776367	QSARToolbox	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
8.25	AttenGpKa training set	0	-1	Cc1cc(C#N)cc(C)c1O	Cc1cc(C#N)cc(C)c1[O-]	mol1913	Cc1cc(C#N)cc(C)c1O
16.5	IUPAC digitized pKa	-1	-2	OCc1c[n-]c2ccccc12	[O-]Cc1c[n-]c2ccccc12	mol10978	OCc1c[nH]c2ccccc12
12.04	IUPAC digitized pKa	0	-1	Cc1ccc([C@@H](O)C(F)(F)F)cc1	Cc1ccc([C@@H]([O-])C(F)(F)F)cc1	mol10979	Cc1ccc(C(O)C(F)(F)F)cc1
12.3999996185303	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(F)(F)F)cc1	Cc1ccc([C@@H]([O-])C(F)(F)F)cc1	mol10979	Cc1ccc(C(O)C(F)(F)F)cc1
9.31	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)c1ccccc1	CC(=N[O-])C(=O)c1ccccc1	mol10980	CC(=NO)C(=O)c1ccccc1
9.1	IUPAC digitized pKa	0	-1	CC(=NO)C(=O)c1ccccc1	CC(=N[O-])C(=O)c1ccccc1	mol10980	CC(=NO)C(=O)c1ccccc1
9.25	Datawarrior	0	-1	CC(=NO)C(=O)c1ccccc1	CC(=N[O-])C(=O)c1ccccc1	mol10980	CC(=NO)C(=O)c1ccccc1
4.66	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.65	Datawarrior	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.61	OCHEM	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.63	OCHEM	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.6500001	OCHEM	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.635	OCHEM	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.6100001335144	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.65000009536743	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.65999984741211	QSARToolbox	0	-1	O=C(O)CCc1ccc(Cl)cc1	O=C([O-])CCc1ccc(Cl)cc1	mol1821	O=C(O)CCc1ccc(Cl)cc1
4.58	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1Br	O=C([O-])CCc1ccccc1Br	mol10981	O=C(O)CCc1ccccc1Br
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1ccccc1Br	O=C([O-])CCc1ccccc1Br	mol10981	O=C(O)CCc1ccccc1Br
4.6	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
4.61999988555908	QSARToolbox	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
4.61	AttenGpKa training set	0	-1	O=C(O)CCc1ccccc1F	O=C([O-])CCc1ccccc1F	mol10982	O=C(O)CCc1ccccc1F
12.24	IUPAC digitized pKa	0	-1	COc1ccc([C@H](O)C(F)(F)F)cc1	COc1ccc([C@H]([O-])C(F)(F)F)cc1	mol10983	COc1ccc(C(O)C(F)(F)F)cc1
12.1999998092651	QSARToolbox	0	-1	COc1ccc([C@H](O)C(F)(F)F)cc1	COc1ccc([C@H]([O-])C(F)(F)F)cc1	mol10983	COc1ccc(C(O)C(F)(F)F)cc1
12.2399997711182	QSARToolbox	0	-1	COc1ccc([C@H](O)C(F)(F)F)cc1	COc1ccc([C@H]([O-])C(F)(F)F)cc1	mol10983	COc1ccc(C(O)C(F)(F)F)cc1
3.59	IUPAC digitized pKa	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.62	OCHEM	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.66000008583069	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
4.67999982833862	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.60999989509583	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
3.633333333	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1	O=C([O-])CNC(=O)c1ccccc1	mol2546	O=C(O)CNC(=O)c1ccccc1
5.9	IUPAC digitized pKa	0	-1	O=C1[C@@H]2[C@H](C(=O)N1O)[C@@H]1C=C[C@H]2C1	O=C1[C@@H]2[C@H](C(=O)N1[O-])[C@@H]1C=C[C@H]2C1	mol10984	O=C1C2C3C=CC(C3)C2C(=O)N1O
4.03	IUPAC digitized pKa	0	-1	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)[O-])c1	mol10986	CC(=O)Nc1cccc(C(=O)O)c1
4.07	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)[O-])c1	mol10986	CC(=O)Nc1cccc(C(=O)O)c1
4.05999994277954	QSARToolbox	0	-1	CC(=O)Nc1cccc(C(=O)O)c1	CC(=O)Nc1cccc(C(=O)[O-])c1	mol10986	CC(=O)Nc1cccc(C(=O)O)c1
3.49	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)c(/C=C\C(=O)O)c1	Nc1ccc(O)c(/C=C\C(=O)O)c1,[NH3+]c1ccc([O-])c(/C=C\C(=O)O)c1,[NH3+]c1ccc(O)c(/C=C\C(=O)[O-])c1	mol10987	Nc1ccc(O)c(/C=C\C(=O)O)c1
3.107	IUPAC digitized pKa	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.11	OCHEM	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.1300001	OCHEM	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.28	OCHEM	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.195	OCHEM	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.13000011444092	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.04999995231628	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.61999988555908	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.10999989509583	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.12	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1OCC(=O)O	Cc1cc(Cl)ccc1OCC(=O)[O-]	mol1914	Cc1cc(Cl)ccc1OCC(=O)O
3.41	IUPAC digitized pKa	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.63	Datawarrior	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
8.16	Datawarrior	-1	-2	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	O=C([O-])CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.6300001	OCHEM	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.64000010490417	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
8.15999984741211	QSARToolbox	-1	-2	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	O=C([O-])CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.61999988555908	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
3.62	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1O	O=C([O-])CNC(=O)c1ccccc1O,O=C(O)CNC(=O)c1ccccc1[O-]	mol10989	O=C(O)CNC(=O)c1ccccc1O
2.85	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc(C(=O)O)c(O)c1	CC(=O)Nc1ccc(C(=O)O)c([O-])c1,CC(=O)Nc1ccc(C(=O)[O-])c(O)c1	mol10990	CC(=O)Nc1ccc(C(=O)O)c(O)c1
7.03	IUPAC digitized pKa	0	-1	COc1cc(C=C[N+](=O)[O-])ccc1O	COc1cc(C=C[N+](=O)[O-])ccc1[O-]	mol10991	COc1cc(C=C[N+](=O)[O-])ccc1O
4.53	IUPAC digitized pKa	0	-1	O=C(O)CCc1cccc([N+](=O)[O-])c1	O=C([O-])CCc1cccc([N+](=O)[O-])c1	mol10992	O=C(O)CCc1cccc([N+](=O)[O-])c1
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCc1cccc([N+](=O)[O-])c1	O=C([O-])CCc1cccc([N+](=O)[O-])c1	mol10992	O=C(O)CCc1cccc([N+](=O)[O-])c1
4.54	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.47	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.51	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.505	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.46999979019165	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.35	IUPAC digitized pKa	0	-1	COc1cc(C(C)=O)cc([N+](=O)[O-])c1O	COc1cc(C(C)=O)cc([N+](=O)[O-])c1[O-]	mol10993	COc1cc(C(C)=O)cc([N+](=O)[O-])c1O
2.78	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
8.54	IUPAC digitized pKa	-1	-2	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1[O-]	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
2.77999997138977	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
8.53999996185303	QSARToolbox	-1	-2	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C)c(C(=O)[O-])c1[O-]	mol10994	Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O
6.11	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1	CCOC(=O)c1ccc([N+](=O)[O-])c([O-])c1	mol10995	CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1
5.44	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1	CCOC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10996	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.4400001	OCHEM	0	-1	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1	CCOC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10996	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
5.44000005722046	QSARToolbox	0	-1	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1	CCOC(=O)c1ccc([O-])c([N+](=O)[O-])c1	mol10996	CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1
0.91	IUPAC digitized pKa	0	-1	Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-]	Cc1cc(C)c([N+](=O)[O-])cc1[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10997	Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-]
3.3	IUPAC digitized pKa	0	-1	CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10998	CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
3.4	IUPAC digitized pKa	0	-1	CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10999	CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
7.66	IUPAC digitized pKa	0	-1	Cn1c(-c2ccccc2)n[nH]c1=S	Cn1c(-c2ccccc2)n[n-]c1=S	mol11000	Cn1c(-c2ccccc2)n[nH]c1=S
9.72	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)Nc1ccccn1	CC(=O)[CH-]C(=O)Nc1ccccn1,[CH2-]C(=O)CC(=O)Nc1ccccn1,CC(=O)CC(=O)[N-]c1ccccn1	mol11003	CC(=O)CC(=O)Nc1ccccn1
9.06	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C	Cc1nc2c(=O)[n-]c(=O)n(C)c2nc1C	mol11004	Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C
3.708	IUPAC digitized pKa	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
3.73	Datawarrior	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
3.73000001907349	QSARToolbox	0	-1	O=C(O)CSCc1ccccc1	O=C([O-])CSCc1ccccc1	mol11007	O=C(O)CSCc1ccccc1
3.38	IUPAC digitized pKa	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.46	Datawarrior	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.54999995231628	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.38000011444092	QSARToolbox	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.493333333	AttenGpKa training set	0	-1	Cc1ccccc1SCC(=O)O	Cc1ccccc1SCC(=O)[O-]	mol11008	Cc1ccccc1SCC(=O)O
3.604	IUPAC digitized pKa	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.39	IUPAC digitized pKa	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.52	Datawarrior	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.5699999332428	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.39000010490417	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.518	AttenGpKa training set	0	-1	Cc1cccc(SCC(=O)O)c1	Cc1cccc(SCC(=O)[O-])c1	mol11009	Cc1cccc(SCC(=O)O)c1
3.689	IUPAC digitized pKa	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.45	IUPAC digitized pKa	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.57	Datawarrior	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.5699999	OCHEM	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.69000005722046	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
5.67000007629395	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.45000004768372	QSARToolbox	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.583333333	AttenGpKa training set	0	-1	Cc1ccc(SCC(=O)O)cc1	Cc1ccc(SCC(=O)[O-])cc1	mol11010	Cc1ccc(SCC(=O)O)cc1
3.57	IUPAC digitized pKa	0	-1	CSc1ccccc1SCC(=O)O	CSc1ccccc1SCC(=O)[O-]	mol11011	CSc1ccccc1SCC(=O)O
3.5699999332428	QSARToolbox	0	-1	CSc1ccccc1SCC(=O)O	CSc1ccccc1SCC(=O)[O-]	mol11011	CSc1ccccc1SCC(=O)O
3.655	AttenGpKa training set	0	-1	CSc1ccccc1SCC(=O)O	CSc1ccccc1SCC(=O)[O-]	mol11011	CSc1ccccc1SCC(=O)O
3.468	IUPAC digitized pKa	0	-1	CSc1cccc(SCC(=O)O)c1	CSc1cccc(SCC(=O)[O-])c1	mol11012	CSc1cccc(SCC(=O)O)c1
5.57999992370606	QSARToolbox	0	-1	CSc1cccc(SCC(=O)O)c1	CSc1cccc(SCC(=O)[O-])c1	mol11012	CSc1cccc(SCC(=O)O)c1
3.52	IUPAC digitized pKa	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.74	OCHEM	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.74000000953674	QSARToolbox	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.63	AttenGpKa training set	0	-1	CSc1ccc(SCC(=O)O)cc1	CSc1ccc(SCC(=O)[O-])cc1	mol11013	CSc1ccc(SCC(=O)O)cc1
3.76	IUPAC digitized pKa	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.79	Datawarrior	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.8199999332428	QSARToolbox	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.75999999046326	QSARToolbox	0	-1	Cc1ccccc1[Se]CC(=O)O	Cc1ccccc1[Se]CC(=O)[O-]	mol11014	Cc1ccccc1[Se]CC(=O)O
3.78	IUPAC digitized pKa	0	-1	Cc1cccc([Se]CC(=O)O)c1	Cc1cccc([Se]CC(=O)[O-])c1	mol11015	Cc1cccc([Se]CC(=O)O)c1
3.77999997138977	QSARToolbox	0	-1	Cc1cccc([Se]CC(=O)O)c1	Cc1cccc([Se]CC(=O)[O-])c1	mol11015	Cc1cccc([Se]CC(=O)O)c1
3.83	IUPAC digitized pKa	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.86	Datawarrior	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.8599999	OCHEM	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.89000010490417	QSARToolbox	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
3.82999992370605	QSARToolbox	0	-1	Cc1ccc([Se]CC(=O)O)cc1	Cc1ccc([Se]CC(=O)[O-])cc1	mol11016	Cc1ccc([Se]CC(=O)O)cc1
10.4	IUPAC digitized pKa	0	-1	CC(=O)[C@@H](C)C(=O)c1ccc[se]1	[CH2-]C(=O)[C@@H](C)C(=O)c1ccc[se]1,CC(=O)[C-](C)C(=O)c1ccc[se]1	mol11017	CC(=O)C(C)C(=O)c1ccc[se]1
8.85	IUPAC digitized pKa	0	-1	CCC(=O)CC(=O)c1ccc[se]1	CCC(=O)[CH-]C(=O)c1ccc[se]1,C[CH-]C(=O)CC(=O)c1ccc[se]1	mol11018	CCC(=O)CC(=O)c1ccc[se]1
-0.82	IUPAC digitized pKa	1	0	O=C(O)c1nc(O)[nH+]c2c1CCCC2,O=C(O)c1[nH+]c(O)nc2c1CCCC2,O=C([O-])c1[nH+]c(O)[nH+]c2c1CCCC2	O=C([O-])c1nc(O)[nH+]c2c1CCCC2,O=C(O)c1nc(O)nc2c1CCCC2,O=C([O-])c1[nH+]c(O)nc2c1CCCC2	mol11020	O=C(O)c1nc(O)nc2c1CCCC2
3.36	IUPAC digitized pKa	0	-1	O=C([O-])c1nc(O)[nH+]c2c1CCCC2,O=C(O)c1nc(O)nc2c1CCCC2,O=C([O-])c1[nH+]c(O)nc2c1CCCC2	O=C([O-])c1nc(O)nc2c1CCCC2,O=C(O)c1nc([O-])nc2c1CCCC2	mol11020	O=C(O)c1nc(O)nc2c1CCCC2
10.38	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc(O)nc2c1CCCC2,O=C(O)c1nc([O-])nc2c1CCCC2	O=C([O-])c1nc([O-])nc2c1CCCC2	mol11020	O=C(O)c1nc(O)nc2c1CCCC2
6.7	IUPAC digitized pKa	0	-1	Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C	Cc1nc2c([n-]c1=O)c(=O)n(C)c(=O)n2C	mol11021	Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C
3.8	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)n(C)c(=O)n(C)c2nc1[O-],Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O	Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1[O-]	mol8227	Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O
4.22	IUPAC digitized pKa	0	-1	Cc1[nH+]c2c(=O)n(C)c([O-])nc2n(C)c1=O,Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O	Cc1nc2c(=O)n(C)c([O-])nc2n(C)c1=O	mol8228	Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O
3.59	IUPAC digitized pKa	0	-1	COc1ccccc1SCC(=O)O	COc1ccccc1SCC(=O)[O-]	mol11022	COc1ccccc1SCC(=O)O
3.58999991416931	QSARToolbox	0	-1	COc1ccccc1SCC(=O)O	COc1ccccc1SCC(=O)[O-]	mol11022	COc1ccccc1SCC(=O)O
3.665	AttenGpKa training set	0	-1	COc1ccccc1SCC(=O)O	COc1ccccc1SCC(=O)[O-]	mol11022	COc1ccccc1SCC(=O)O
3.39	IUPAC digitized pKa	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.546	IUPAC digitized pKa	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.55	OCHEM	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
5.55999994277954	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.54999995231628	QSARToolbox	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.477	AttenGpKa training set	0	-1	COc1cccc(SCC(=O)O)c1	COc1cccc(SCC(=O)[O-])c1	mol11023	COc1cccc(SCC(=O)O)c1
3.54	IUPAC digitized pKa	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.7	IUPAC digitized pKa	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.76999998092651	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
3.663666667	AttenGpKa training set	0	-1	COc1ccc(SCC(=O)O)cc1	COc1ccc(SCC(=O)[O-])cc1	mol11024	COc1ccc(SCC(=O)O)cc1
2.756	IUPAC digitized pKa	0	-1	Cc1cccc([S@@+]([O-])CC(=O)O)c1	Cc1cccc([S@@+]([O-])CC(=O)[O-])c1	mol11025	Cc1cccc([S+]([O-])CC(=O)O)c1
2.75999999046326	QSARToolbox	0	-1	Cc1cccc([S@@+]([O-])CC(=O)O)c1	Cc1cccc([S@@+]([O-])CC(=O)[O-])c1	mol11025	Cc1cccc([S+]([O-])CC(=O)O)c1
2.74	IUPAC digitized pKa	0	-1	Cc1ccc([S@@+]([O-])CC(=O)O)cc1	Cc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11026	Cc1ccc([S+]([O-])CC(=O)O)cc1
2.74000000953674	QSARToolbox	0	-1	Cc1ccc([S@@+]([O-])CC(=O)O)cc1	Cc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11026	Cc1ccc([S+]([O-])CC(=O)O)cc1
3.87	IUPAC digitized pKa	0	-1	COc1ccccc1[Se]CC(=O)O	COc1ccccc1[Se]CC(=O)[O-]	mol11027	COc1ccccc1[Se]CC(=O)O
3.84999990463257	QSARToolbox	0	-1	COc1ccccc1[Se]CC(=O)O	COc1ccccc1[Se]CC(=O)[O-]	mol11027	COc1ccccc1[Se]CC(=O)O
3.86999988555908	QSARToolbox	0	-1	COc1ccccc1[Se]CC(=O)O	COc1ccccc1[Se]CC(=O)[O-]	mol11027	COc1ccccc1[Se]CC(=O)O
3.73	IUPAC digitized pKa	0	-1	COc1cccc([Se]CC(=O)O)c1	COc1cccc([Se]CC(=O)[O-])c1	mol11028	COc1cccc([Se]CC(=O)O)c1
3.73000001907349	QSARToolbox	0	-1	COc1cccc([Se]CC(=O)O)c1	COc1cccc([Se]CC(=O)[O-])c1	mol11028	COc1cccc([Se]CC(=O)O)c1
3.86	IUPAC digitized pKa	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
3.96000003814697	QSARToolbox	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
3.85999989509583	QSARToolbox	0	-1	COc1ccc([Se]CC(=O)O)cc1	COc1ccc([Se]CC(=O)[O-])cc1	mol11029	COc1ccc([Se]CC(=O)O)cc1
7.64	IUPAC digitized pKa	0	-1	Cn1c(=O)c2[nH]c(=O)c(=O)n(C)c2n(C)c1=O	Cn1c(=O)c2[n-]c(=O)c(=O)n(C)c2n(C)c1=O	mol11030	Cn1c(=O)c2[nH]c(=O)c(=O)n(C)c2n(C)c1=O
4.0	IUPAC digitized pKa	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(CCO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(CCO)c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
13.1	IUPAC digitized pKa	-2	-3	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
13.15	AttenGpKa training set	-2	-3	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CCO)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(CC[O-])c1=O	mol8196	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O
2.754	IUPAC digitized pKa	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.75	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.75399994850159	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
4.46999979019165	QSARToolbox	0	-1	COc1ccc([S@@+]([O-])CC(=O)O)cc1	COc1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11031	COc1ccc([S+]([O-])CC(=O)O)cc1
2.567	IUPAC digitized pKa	0	-1	Cc1cccc(S(=O)(=O)CC(=O)O)c1	Cc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11032	Cc1cccc(S(=O)(=O)CC(=O)O)c1
2.5699999332428	QSARToolbox	0	-1	Cc1cccc(S(=O)(=O)CC(=O)O)c1	Cc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11032	Cc1cccc(S(=O)(=O)CC(=O)O)c1
2.56699991226196	QSARToolbox	0	-1	Cc1cccc(S(=O)(=O)CC(=O)O)c1	Cc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11032	Cc1cccc(S(=O)(=O)CC(=O)O)c1
2.542	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
2.53999996185303	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
2.61999988555908	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11033	Cc1ccc(S(=O)(=O)CC(=O)O)cc1
3.44	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-]	O=[N+]([O-])[C-](COCc1ccccc1)[N+](=O)[O-]	mol11034	O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-]
4.536	IUPAC digitized pKa	0	-1	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol11035	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.47	OCHEM	0	-1	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol11035	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.8	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O	N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O	mol11036	N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
7.5	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O	N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O	mol11036	N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
2.85	IUPAC digitized pKa	0	-1	CS(=O)(=O)c1ccc(OCC(=O)O)cc1	CS(=O)(=O)c1ccc(OCC(=O)[O-])cc1	mol11037	CS(=O)(=O)c1ccc(OCC(=O)O)cc1
2.588	IUPAC digitized pKa	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
2.58999991416931	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
4.44000005722046	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
2.58800005912781	QSARToolbox	0	-1	COc1cccc(S(=O)(=O)CC(=O)O)c1	COc1cccc(S(=O)(=O)CC(=O)[O-])c1	mol11038	COc1cccc(S(=O)(=O)CC(=O)O)c1
2.602	IUPAC digitized pKa	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
2.61999988555908	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
2.59999990463257	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)CC(=O)O)cc1	COc1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol11039	COc1ccc(S(=O)(=O)CC(=O)O)cc1
8.8	IUPAC digitized pKa	1	0	Cc1nc2cnc(=S)[nH+]c-2n(C)c1C,Cc1nc2c[nH+]c(=S)nc-2n(C)c1C,Cc1[nH+]c2cnc(=S)nc-2n(C)c1C	Cc1nc2cnc(=S)nc-2n(C)c1C	mol11040	Cc1nc2cnc(=S)nc-2n(C)c1C
11.8	IUPAC digitized pKa	0	-1	CC[NH+]=Cc1ccccc1[O-],CCN=Cc1ccccc1O	CCN=Cc1ccccc1[O-]	mol11041	CCN=Cc1ccccc1O
8.6	IUPAC digitized pKa	0	-1	CC(=O)N(C)c1ccccc1O	CC(=O)N(C)c1ccccc1[O-]	mol11042	CC(=O)N(C)c1ccccc1O
8.9	OCHEM	0	-1	CC(=O)N(C)c1ccccc1O	CC(=O)N(C)c1ccccc1[O-]	mol11042	CC(=O)N(C)c1ccccc1O
3.83	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc(CC(=O)O)c1	[NH3+]Cc1cccc(CC(=O)[O-])c1,NCc1cccc(CC(=O)O)c1	mol11043	NCc1cccc(CC(=O)O)c1
3.88	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(CC(=O)O)cc1	[NH3+]Cc1ccc(CC(=O)[O-])cc1,NCc1ccc(CC(=O)O)cc1	mol11044	NCc1ccc(CC(=O)O)cc1
4.227	IUPAC digitized pKa	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)C2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)C2	mol11045	N#CC12CCC(C(=O)O)(CC1)C2
0.61	IUPAC digitized pKa	1	0	[NH3+]c1nc2c(c(C(=O)O)n1)CCCC2,[NH3+]c1nc(C(=O)[O-])c2c([nH+]1)CCCC2,Nc1nc(C(=O)O)c2c([nH+]1)CCCC2,[NH3+]c1nc2c(c(C(=O)[O-])[nH+]1)CCCC2,Nc1nc2c(c(C(=O)O)[nH+]1)CCCC2,Nc1[nH+]c2c(c(C(=O)[O-])[nH+]1)CCCC2	Nc1nc2c(c(C(=O)O)n1)CCCC2,Nc1nc(C(=O)[O-])c2c([nH+]1)CCCC2,[NH3+]c1nc2c(c(C(=O)[O-])n1)CCCC2,Nc1nc2c(c(C(=O)[O-])[nH+]1)CCCC2	mol11046	Nc1nc2c(c(C(=O)O)n1)CCCC2
4.72	IUPAC digitized pKa	0	-1	Nc1nc2c(c(C(=O)O)n1)CCCC2,Nc1nc(C(=O)[O-])c2c([nH+]1)CCCC2,[NH3+]c1nc2c(c(C(=O)[O-])n1)CCCC2,Nc1nc2c(c(C(=O)[O-])[nH+]1)CCCC2	Nc1nc2c(c(C(=O)[O-])n1)CCCC2	mol11046	Nc1nc2c(c(C(=O)O)n1)CCCC2
3.2	IUPAC digitized pKa	1	0	C[S+](C)c1cccc(C(=O)O)c1	C[S+](C)c1cccc(C(=O)[O-])c1	mol11047	C[S+](C)c1cccc(C(=O)O)c1
3.20000004768372	QSARToolbox	1	0	C[S+](C)c1cccc(C(=O)O)c1	C[S+](C)c1cccc(C(=O)[O-])c1	mol11047	C[S+](C)c1cccc(C(=O)O)c1
3.145	AttenGpKa training set	1	0	C[S+](C)c1cccc(C(=O)O)c1	C[S+](C)c1cccc(C(=O)[O-])c1	mol11047	C[S+](C)c1cccc(C(=O)O)c1
3.3	IUPAC digitized pKa	1	0	C[S+](C)c1ccc(C(=O)O)cc1	C[S+](C)c1ccc(C(=O)[O-])cc1	mol11048	C[S+](C)c1ccc(C(=O)O)cc1
3.29999995231628	QSARToolbox	1	0	C[S+](C)c1ccc(C(=O)O)cc1	C[S+](C)c1ccc(C(=O)[O-])cc1	mol11048	C[S+](C)c1ccc(C(=O)O)cc1
3.18	AttenGpKa training set	1	0	C[S+](C)c1ccc(C(=O)O)cc1	C[S+](C)c1ccc(C(=O)[O-])cc1	mol11048	C[S+](C)c1ccc(C(=O)O)cc1
9.0	IUPAC digitized pKa	0	-1	O=C(NO)[C@H](CO)c1ccccc1	O=C(N[O-])[C@H](CO)c1ccccc1	mol11050	O=C(NO)C(CO)c1ccccc1
2.17	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)Cc1ccco1,O=C([O-])C[NH+](CC(=O)O)Cc1ccco1	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccco1,O=C([O-])CN(CC(=O)O)Cc1ccco1	mol11054	O=C(O)CN(CC(=O)O)Cc1ccco1
8.41	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccco1,O=C([O-])CN(CC(=O)O)Cc1ccco1	O=C([O-])CN(CC(=O)[O-])Cc1ccco1	mol11054	O=C(O)CN(CC(=O)O)Cc1ccco1
1.85	IUPAC digitized pKa	0	-1	CN1C(=O)NC(=O)[C@@H]([NH+](CC(=O)[O-])CC(=O)O)C1=O,CN1C(=O)NC(=O)[C@@H](N(CC(=O)O)CC(=O)O)C1=O	CN1C(=O)NC(=O)[C@@H]([NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)O)C1=O	mol11057	CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O
2.67	IUPAC digitized pKa	-1	-2	CN1C(=O)NC(=O)[C@@H]([NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)O)C1=O	CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O	mol11057	CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O
9.81	IUPAC digitized pKa	-2	-3	CN1C(=O)NC(=O)[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O	Cn1c(=O)[nH]c(=O)[c-](N(CC(=O)[O-])CC(=O)[O-])c1=O,Cn1c(=O)[n-]c(=O)[c-](N(CC(=O)[O-])CC(=O)O)c1=O,CN1C(=O)[N-]C(=O)[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O	mol11057	CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O
4.66	IUPAC digitized pKa	0	-1	CN(Cc1ccccc1)C(=S)S	CN(Cc1ccccc1)C(=S)[S-]	mol11058	CN(Cc1ccccc1)C(=S)S
3.73	IUPAC digitized pKa	1	0	Cc1[nH]c2c(c(=O)[nH+]1)CCCC2	Cc1nc(=O)c2c([nH]1)CCCC2	mol11059	Cc1nc(=O)c2c([nH]1)CCCC2
10.5	IUPAC digitized pKa	0	-1	Cc1nc(=O)c2c([nH]1)CCCC2	Cc1nc(=O)c2c([n-]1)CCCC2	mol11059	Cc1nc(=O)c2c([nH]1)CCCC2
9.05	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccccc1C(=O)N[O-],CN(C)c1ccccc1C(=O)NO	CN(C)c1ccccc1C(=O)N[O-]	mol11060	CN(C)c1ccccc1C(=O)NO
9.05000019073486	QSARToolbox	0	-1	C[NH+](C)c1ccccc1C(=O)N[O-],CN(C)c1ccccc1C(=O)NO	CN(C)c1ccccc1C(=O)N[O-]	mol11060	CN(C)c1ccccc1C(=O)NO
2.05	IUPAC digitized pKa	0	-1	O=[S@](O)CCCc1ccccc1	O=[S@]([O-])CCCc1ccccc1	mol11061	O=S(O)CCCc1ccccc1
2.04999995231628	QSARToolbox	0	-1	O=[S@](O)CCCc1ccccc1	O=[S@]([O-])CCCc1ccccc1	mol11061	O=S(O)CCCc1ccccc1
5.75	IUPAC digitized pKa	0	-1	CCn1c(=O)c2[nH]c(=O)[nH]c2n(CC)c1=O	CCn1c(=O)c2[n-]c(=O)[nH]c2n(CC)c1=O,CCn1c(=O)c2[nH]c(=O)[n-]c2n(CC)c1=O	mol11064	CCn1c(=O)c2[nH]c(=O)[nH]c2n(CC)c1=O
8.13	IUPAC digitized pKa	0	-1	Cc1cc(O)cc(C)c1S(C)(=O)=O	Cc1cc([O-])cc(C)c1S(C)(=O)=O	mol11065	Cc1cc(O)cc(C)c1S(C)(=O)=O
8.13000011444092	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1S(C)(=O)=O	Cc1cc([O-])cc(C)c1S(C)(=O)=O	mol11065	Cc1cc(O)cc(C)c1S(C)(=O)=O
9.19	IUPAC digitized pKa	0	-1	O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11069	O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.1	IUPAC digitized pKa	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
12.5	IUPAC digitized pKa	-2	-3	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1[n-]cc([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c[nH]1,O=c1[n-]cc([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c[nH]1,O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1[n-]cc([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1[nH]cc([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2[O-])c[nH]1,O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
8.97	IUPAC digitized pKa	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.3	AttenGpKa training set	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.6	AttenGpKa training set	0	-1	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	mol11070	O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.35	IUPAC digitized pKa	1	0	Cc1[nH]c2c(c(=S)[nH+]1)CCCC2	Cc1nc(=S)c2c([nH]1)CCCC2	mol11071	Cc1nc(=S)c2c([nH]1)CCCC2
8.91	IUPAC digitized pKa	0	-1	Cc1nc(=S)c2c([nH]1)CCCC2	Cc1nc(=S)c2c([n-]1)CCCC2	mol11071	Cc1nc(=S)c2c([nH]1)CCCC2
9.51	IUPAC digitized pKa	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
9.5100002	OCHEM	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
9.51000022888184	QSARToolbox	1	0	[NH3+]CCCc1ccccc1O	NCCCc1ccccc1O,[NH3+]CCCc1ccccc1[O-]	mol11072	NCCCc1ccccc1O
8.62	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.53	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.96	Datawarrior	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.6	Datawarrior	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.6000004	OCHEM	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.61999988555908	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.52999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.7200002670288	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.44999980926514	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8699998855591	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8999996185303	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.1000003814697	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.51000022888184	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.5275	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.055	AttenGpKa training set	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.88	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cccc(O)c1	CN(C)Cc1cccc(O)c1,C[NH+](C)Cc1cccc([O-])c1	mol11074	CN(C)Cc1cccc(O)c1
8.8800001	OCHEM	1	0	C[NH+](C)Cc1cccc(O)c1	CN(C)Cc1cccc(O)c1,C[NH+](C)Cc1cccc([O-])c1	mol11074	CN(C)Cc1cccc(O)c1
8.88000011444092	QSARToolbox	1	0	C[NH+](C)Cc1cccc(O)c1	CN(C)Cc1cccc(O)c1,C[NH+](C)Cc1cccc([O-])c1	mol11074	CN(C)Cc1cccc(O)c1
8.83	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccc(O)cc1	CN(C)Cc1ccc(O)cc1,C[NH+](C)Cc1ccc([O-])cc1	mol11075	CN(C)Cc1ccc(O)cc1
8.8299999	OCHEM	1	0	C[NH+](C)Cc1ccc(O)cc1	CN(C)Cc1ccc(O)cc1,C[NH+](C)Cc1ccc([O-])cc1	mol11075	CN(C)Cc1ccc(O)cc1
8.82999992370606	QSARToolbox	1	0	C[NH+](C)Cc1ccc(O)cc1	CN(C)Cc1ccc(O)cc1,C[NH+](C)Cc1ccc([O-])cc1	mol11075	CN(C)Cc1ccc(O)cc1
13.03	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)[N-]N)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
3.23	AttenGpKa training set	1	0	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
13.05	AttenGpKa training set	0	-1	CN(C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)[N-]N)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
3.34	AttenGpKa training set	1	0	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	CN(C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
2.02	AttenGpKa training set	2	1	C[NH+](C)c1ccc(C(=O)N[NH3+])cc1	CN(C)c1ccc(C(=O)N[NH3+])cc1,C[NH+](C)c1ccc(C(=O)NN)cc1	mol11076	CN(C)c1ccc(C(=O)NN)cc1
12.67	IUPAC digitized pKa	0	-1	CCN([O-])[NH+]=Nc1ccc(C)cc1,CCN([O-])N=[NH+]c1ccc(C)cc1,CCN(O)N=Nc1ccc(C)cc1	CCN([O-])N=Nc1ccc(C)cc1	mol11077	CCN(O)N=Nc1ccc(C)cc1
12.39	IUPAC digitized pKa	0	-1	CCCN(O)N=Nc1ccccc1,CCCN([O-])[NH+]=Nc1ccccc1,CCCN([O-])N=[NH+]c1ccccc1	CCCN([O-])N=Nc1ccccc1	mol11078	CCCN(O)N=Nc1ccccc1
8.01	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cccc(O)c1O	C[NH+](C)Cc1cccc(O)c1[O-],CN(C)Cc1cccc(O)c1O,C[NH+](C)Cc1cccc([O-])c1O	mol11079	CN(C)Cc1cccc(O)c1O
8.0100002	OCHEM	1	0	C[NH+](C)Cc1cccc(O)c1O	C[NH+](C)Cc1cccc(O)c1[O-],CN(C)Cc1cccc(O)c1O,C[NH+](C)Cc1cccc([O-])c1O	mol11079	CN(C)Cc1cccc(O)c1O
8.01000022888184	QSARToolbox	1	0	C[NH+](C)Cc1cccc(O)c1O	C[NH+](C)Cc1cccc(O)c1[O-],CN(C)Cc1cccc(O)c1O,C[NH+](C)Cc1cccc([O-])c1O	mol11079	CN(C)Cc1cccc(O)c1O
12.85	IUPAC digitized pKa	0	-1	CCN(O)N=Nc1ccc(OC)cc1,CCN([O-])[NH+]=Nc1ccc(OC)cc1,CCN([O-])N=[NH+]c1ccc(OC)cc1	CCN([O-])N=Nc1ccc(OC)cc1	mol11080	CCN(O)N=Nc1ccc(OC)cc1
2.71	IUPAC digitized pKa	1	0	NC1=[NH+]C2=C(CCCC2)[C@@H](C(=O)O)N1	NC1=[NH+]C2=C(CCCC2)[C@@H](C(=O)[O-])N1,NC1=NC2=C(CCCC2)[C@@H](C(=O)O)N1	mol11082	NC1=NC2=C(CCCC2)C(C(=O)O)N1
12.22	IUPAC digitized pKa	-1	-2	NC1=NC2=C(CCCC2)[C@@H](C(=O)[O-])N1	[NH-]C1=NC2=C(CCCC2)[C@@H](C(=O)O)[N-]1,NC1=NC2=C(CCCC2)[C@@H](C(=O)[O-])[N-]1,[NH-]C1=NC2=C(CCCC2)[C@@H](C(=O)[O-])N1	mol11082	NC1=NC2=C(CCCC2)C(C(=O)O)N1
4.619	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)CC2	O=C([O-])[C@]12CC[C@](Br)(CC1)CC2	mol11083	O=C(O)C12CCC(Br)(CC1)CC2
6.07999992370606	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)CC2	O=C([O-])[C@]12CC[C@](Br)(CC1)CC2	mol11083	O=C(O)C12CCC(Br)(CC1)CC2
4.62	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](Br)(CC1)CC2	O=C([O-])[C@]12CC[C@](Br)(CC1)CC2	mol11083	O=C(O)C12CCC(Br)(CC1)CC2
8.26	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cc(O)c(O)c(O)c1	CN(C)Cc1cc(O)c(O)c(O)c1,C[NH+](C)Cc1cc([O-])c(O)c(O)c1,C[NH+](C)Cc1cc(O)c([O-])c(O)c1	mol11084	CN(C)Cc1cc(O)c(O)c(O)c1
2.71	IUPAC digitized pKa	-1	-2	O=C([O-])CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)O,O=C([O-])C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C(O)CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C(O)C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	O=C([O-])CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)[O-],O=C(O)CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-],O=C([O-])C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	mol11085	O=C(O)CN1C(C(=O)O)CCCC1C(=O)O
9.33	IUPAC digitized pKa	-2	-3	O=C([O-])CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)[O-],O=C(O)CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-],O=C([O-])C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	O=C([O-])CN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	mol11085	O=C(O)CN1C(C(=O)O)CCCC1C(=O)O
1.3	IUPAC digitized pKa	1	0	O=C(O)C[NH+]1[C@@H](C(=O)O)CCC[C@H]1C(=O)O	O=C(O)C[NH+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C([O-])C[NH+]1[C@@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)CN1[C@@H](C(=O)O)CCC[C@H]1C(=O)O	mol11085	O=C(O)CN1C(C(=O)O)CCCC1C(=O)O
2.1	IUPAC digitized pKa	-1	-2	O=C(O)CC[C@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CC[C@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](CCC(=O)O)C(=O)O	O=C([O-])CN(CC(=O)[O-])[C@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)[O-])CC(=O)O	mol11086	O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
2.7	IUPAC digitized pKa	0	-1	O=C(O)CC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](CCC(=O)O)C(=O)O,O=C(O)CC[C@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CC[C@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O	O=C(O)CC[C@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CC[C@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](CCC(=O)O)C(=O)O	mol11086	O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
4.8	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol11086	O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
9.66	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CC(=O)[O-])[C@H](CCC(=O)O)C(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol11086	O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
7.93	IUPAC digitized pKa	1	0	[NH3+][C@H](CS)Cc1ccccc1	[NH3+][C@H](C[S-])Cc1ccccc1,N[C@H](CS)Cc1ccccc1	mol11087	NC(CS)Cc1ccccc1
10.29	IUPAC digitized pKa	0	-1	[NH3+][C@H](C[S-])Cc1ccccc1,N[C@H](CS)Cc1ccccc1	N[C@H](C[S-])Cc1ccccc1	mol11087	NC(CS)Cc1ccccc1
8.0	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](S)Cc1ccccc1	[NH3+]C[C@@H]([S-])Cc1ccccc1,NC[C@@H](S)Cc1ccccc1	mol11088	NCC(S)Cc1ccccc1
11.04	IUPAC digitized pKa	0	-1	[NH3+]C[C@@H]([S-])Cc1ccccc1,NC[C@@H](S)Cc1ccccc1	NC[C@@H]([S-])Cc1ccccc1	mol11088	NCC(S)Cc1ccccc1
7.43	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.46	Datawarrior	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.42000007629395	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.42999982833862	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
7.5	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1O	C[N+](C)(C)c1ccccc1[O-]	mol11089	C[N+](C)(C)c1ccccc1O
10.8	IUPAC digitized pKa	0	-1	Cn1cc(C(C)(C)C)c(=O)[nH]c1=O	Cn1cc(C(C)(C)C)c(=O)[n-]c1=O	mol11090	Cn1cc(C(C)(C)C)c(=O)[nH]c1=O
10.9	IUPAC digitized pKa	0	-1	Cn1c(=O)[nH]cc(C(C)(C)C)c1=O	Cn1c(=O)[n-]cc(C(C)(C)C)c1=O	mol11091	Cn1c(=O)[nH]cc(C(C)(C)C)c1=O
8.01	IUPAC digitized pKa	0	-1	CCC1(C(C)C)C(=O)NC(=O)NC1=O	CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.14	OCHEM	0	-1	CCC1(C(C)C)C(=O)NC(=O)NC1=O	CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.01000022888184	QSARToolbox	0	-1	CCC1(C(C)C)C(=O)NC(=O)NC1=O	CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
12.5900001525879	QSARToolbox	2	1	CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+],CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+],CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O	mol11093	CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.8	IUPAC digitized pKa	0	-1	CCOC(OCC)c1cnc(=O)[nH]c1	CCOC(OCC)c1cnc(=O)[n-]c1	mol11094	CCOC(OCC)c1cnc(=O)[nH]c1
2.556	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.393	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.432	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.473	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.514	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.598	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.64	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.683	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.726	IUPAC digitized pKa	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.55999994277954	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.55599999427795	QSARToolbox	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
2.56	AttenGpKa training set	0	-1	CC(C)C(C#N)(C(=O)O)C(C)C	CC(C)C(C#N)(C(=O)[O-])C(C)C	mol11095	CC(C)C(C#N)(C(=O)O)C(C)C
3.67	IUPAC digitized pKa	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
4.24	IUPAC digitized pKa	1	0	O=C(O)CC[NH+](CCC(=O)O)CCC(=O)O	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
9.3	IUPAC digitized pKa	-2	-3	O=C([O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	O=C([O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
3.67000007629395	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
4.23999977111816	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
4.24	AttenGpKa training set	0	-1	O=C([O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol11096	O=C(O)CCN(CCC(=O)O)CCC(=O)O
8.15	IUPAC digitized pKa	1	0	CC(=NO)C(=O)C[NH+]1CCCCC1,CC(=[NH+]O)C(=O)CN1CCCCC1	CC(=N[O-])C(=O)C[NH+]1CCCCC1,CC(=NO)C(=O)CN1CCCCC1	mol11098	CC(=NO)C(=O)CN1CCCCC1
9.78	IUPAC digitized pKa	0	-1	CC(=N[O-])C(=O)C[NH+]1CCCCC1,CC(=NO)C(=O)CN1CCCCC1	CC(=N[O-])C(=O)CN1CCCCC1	mol11098	CC(=NO)C(=O)CN1CCCCC1
7.15	IUPAC digitized pKa	1	0	CC(=O)C(C[NH+]1CCCCC1)=NO,CC(=O)C(CN1CCCCC1)=[NH+]O	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	mol11099	CC(=O)C(CN1CCCCC1)=NO
6.96	IUPAC digitized pKa	1	0	CC(=O)C(C[NH+]1CCCCC1)=NO,CC(=O)C(CN1CCCCC1)=[NH+]O	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	mol11099	CC(=O)C(CN1CCCCC1)=NO
10.65	IUPAC digitized pKa	0	-1	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	CC(=O)C(CN1CCCCC1)=N[O-]	mol11099	CC(=O)C(CN1CCCCC1)=NO
10.7	Datawarrior	0	-1	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	CC(=O)C(CN1CCCCC1)=N[O-]	mol11099	CC(=O)C(CN1CCCCC1)=NO
7.05	Datawarrior	1	0	CC(=O)C(C[NH+]1CCCCC1)=NO,CC(=O)C(CN1CCCCC1)=[NH+]O	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	mol11099	CC(=O)C(CN1CCCCC1)=NO
7.0500002	OCHEM	1	0	CC(=O)C(C[NH+]1CCCCC1)=NO,CC(=O)C(CN1CCCCC1)=[NH+]O	CC(=O)C(C[NH+]1CCCCC1)=N[O-],CC(=O)C(CN1CCCCC1)=NO	mol11099	CC(=O)C(CN1CCCCC1)=NO
2.2	IUPAC digitized pKa	0	-1	CCOC(=O)NCCN(CC(=O)O)CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)O	CCOC(=O)NCCN(CC(=O)[O-])CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol11100	CCOC(=O)NCCN(CC(=O)O)CC(=O)O
8.57	IUPAC digitized pKa	-1	-2	CCOC(=O)NCCN(CC(=O)[O-])CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-]	CCOC(=O)NCCN(CC(=O)[O-])CC(=O)[O-]	mol11100	CCOC(=O)NCCN(CC(=O)O)CC(=O)O
2.20000004768372	QSARToolbox	0	-1	CCOC(=O)NCCN(CC(=O)O)CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)O	CCOC(=O)NCCN(CC(=O)[O-])CC(=O)O,CCOC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol11100	CCOC(=O)NCCN(CC(=O)O)CC(=O)O
8.47	IUPAC digitized pKa	0	-1	CC(=N[O-])C(C[NH+]1CCCCC1)=NO,CC(=N[O-])C(CN1CCCCC1)=[NH+]O,CC(=[NH+]O)C(CN1CCCCC1)=N[O-],CC(=NO)C(C[NH+]1CCCCC1)=N[O-],CC(=NO)C(CN1CCCCC1)=NO	CC(=N[O-])C(CN1CCCCC1)=NO,CC(=N[O-])C(C[NH+]1CCCCC1)=N[O-],CC(=NO)C(CN1CCCCC1)=N[O-]	mol11101	CC(=NO)C(CN1CCCCC1)=NO
10.6	IUPAC digitized pKa	-1	-2	CC(=N[O-])C(CN1CCCCC1)=NO,CC(=N[O-])C(C[NH+]1CCCCC1)=N[O-],CC(=NO)C(CN1CCCCC1)=N[O-]	CC(=N[O-])C(CN1CCCCC1)=N[O-]	mol11101	CC(=NO)C(CN1CCCCC1)=NO
3.77	IUPAC digitized pKa	0	-1	CCCCCCCCOC(=S)S	CCCCCCCCOC(=S)[S-]	mol11102	CCCCCCCCOC(=S)S
5.5	IUPAC digitized pKa	0	-1	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11103	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.46	AttenGpKa training set	0	-1	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11103	CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.24	IUPAC digitized pKa	0	-1	CCCCN(CCCC)C(=S)S	CCCCN(CCCC)C(=S)[S-]	mol11105	CCCCN(CCCC)C(=S)S
3.3	IUPAC digitized pKa	0	-1	CCCC[C@@H](CC)CNC(=S)S	CCCC[C@@H](CC)CNC(=S)[S-]	mol11106	CCCCC(CC)CNC(=S)S
3.4	IUPAC digitized pKa	0	-1	CCCC[C@@H](CC)CNC(=S)S	CCCC[C@@H](CC)CNC(=S)[S-]	mol11106	CCCCC(CC)CNC(=S)S
9.09	IUPAC digitized pKa	1	0	CCCCNC(C)(C)C(C)=[NH+]O,CCCC[NH2+]C(C)(C)C(C)=NO	CCCC[NH2+]C(C)(C)C(C)=N[O-],CCCCNC(C)(C)C(C)=NO	mol11107	CCCCNC(C)(C)C(C)=NO
1.83	IUPAC digitized pKa	0	-1	O=C(O)c1nc2ccccc2nc1Cl,O=C([O-])c1[nH+]c2ccccc2nc1Cl,O=C([O-])c1nc2ccccc2[nH+]c1Cl	O=C([O-])c1nc2ccccc2nc1Cl	mol11108	O=C(O)c1nc2ccccc2nc1Cl
16.1	IUPAC digitized pKa	-1	-2	O=C(O)c1cc2cc(Br)ccc2[n-]1,O=C([O-])c1cc2cc(Br)ccc2[nH]1	O=C([O-])c1cc2cc(Br)ccc2[n-]1	mol11110	O=C(O)c1cc2cc(Br)ccc2[nH]1
2.3	IUPAC digitized pKa	0	-1	O=c1o[nH]c(-c2ccccc2)c1Br	O=c1o[n-]c(-c2ccccc2)c1Br	mol11111	O=c1o[nH]c(-c2ccccc2)c1Br
3.12	IUPAC digitized pKa	0	-1	N#Cc1ccc(SCC(=O)O)cc1	N#Cc1ccc(SCC(=O)[O-])cc1	mol11112	N#Cc1ccc(SCC(=O)O)cc1
3.11999988555908	QSARToolbox	0	-1	N#Cc1ccc(SCC(=O)O)cc1	N#Cc1ccc(SCC(=O)[O-])cc1	mol11112	N#Cc1ccc(SCC(=O)O)cc1
3.3	IUPAC digitized pKa	0	-1	O=C(O)CSc1cccc(C(F)(F)F)c1	O=C([O-])CSc1cccc(C(F)(F)F)c1	mol11113	O=C(O)CSc1cccc(C(F)(F)F)c1
3.29999995231628	QSARToolbox	0	-1	O=C(O)CSc1cccc(C(F)(F)F)c1	O=C([O-])CSc1cccc(C(F)(F)F)c1	mol11113	O=C(O)CSc1cccc(C(F)(F)F)c1
1.07	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1ccc(S)c2ncccc12,O=S(=O)(O)c1ccc([S-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(S)c2[nH+]cccc12	O=S(=O)([O-])c1ccc(S)c2ncccc12,O=S(=O)(O)c1ccc([S-])c2ncccc12,O=S(=O)([O-])c1ccc([S-])c2[nH+]cccc12	mol7761	O=S(=O)(O)c1ccc(S)c2ncccc12
7.63	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(S)c2ncccc12,O=S(=O)(O)c1ccc([S-])c2ncccc12,O=S(=O)([O-])c1ccc([S-])c2[nH+]cccc12	O=S(=O)([O-])c1ccc([S-])c2ncccc12	mol7761	O=S(=O)(O)c1ccc(S)c2ncccc12
4.27	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1O,O=S(=O)(O)c1ccc2ccc[nH+]c2c1[O-]	O=S(=O)(O)c1ccc2cccnc2c1[O-],O=S(=O)([O-])c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1[O-]	mol11114	O=S(=O)(O)c1ccc2cccnc2c1O
8.76	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2cccnc2c1[O-],O=S(=O)([O-])c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1ccc2cccnc2c1[O-]	mol11114	O=S(=O)(O)c1ccc2cccnc2c1O
3.34	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1O,O=S(=O)(O)c1ccc2ccc[nH+]c2c1[O-]	O=S(=O)(O)c1ccc2cccnc2c1[O-],O=S(=O)([O-])c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1[O-]	mol11114	O=S(=O)(O)c1ccc2cccnc2c1O
7.51	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2cccnc2c1[O-],O=S(=O)([O-])c1ccc2cccnc2c1O,O=S(=O)([O-])c1ccc2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1ccc2cccnc2c1[O-]	mol11114	O=S(=O)(O)c1ccc2cccnc2c1O
4.17	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cccc2cccnc12,O=P([O-])(O)Oc1cccc2ccc[nH+]c12	O=P([O-])([O-])Oc1cccc2ccc[nH+]c12,O=P([O-])(O)Oc1cccc2cccnc12	mol11115	O=P(O)(O)Oc1cccc2cccnc12
6.42	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])Oc1cccc2ccc[nH+]c12,O=P([O-])(O)Oc1cccc2cccnc12	O=P([O-])([O-])Oc1cccc2cccnc12	mol11115	O=P(O)(O)Oc1cccc2cccnc12
4.16	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cccc2cccnc12,O=P([O-])(O)Oc1cccc2ccc[nH+]c12	O=P([O-])([O-])Oc1cccc2ccc[nH+]c12,O=P([O-])(O)Oc1cccc2cccnc12	mol11115	O=P(O)(O)Oc1cccc2cccnc12
6.29	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])Oc1cccc2ccc[nH+]c12,O=P([O-])(O)Oc1cccc2cccnc12	O=P([O-])([O-])Oc1cccc2cccnc12	mol11115	O=P(O)(O)Oc1cccc2cccnc12
-0.28	IUPAC digitized pKa	1	0	[OH+]=c1[nH]c(Cl)cc2c1CCCC2	O=c1[nH]c(Cl)cc2c1CCCC2	mol11116	O=c1[nH]c(Cl)cc2c1CCCC2
8.81	IUPAC digitized pKa	0	-1	O=c1[nH]c(Cl)cc2c1CCCC2	O=c1[n-]c(Cl)cc2c1CCCC2	mol11116	O=c1[nH]c(Cl)cc2c1CCCC2
-2.0	IUPAC digitized pKa	2	1	Cc1nc(SCC(=O)O)[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)[O-])[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)O)nc2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)O)[nH+]c2c1ncn2C	Cc1nc(SCC(=O)[O-])[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)[O-])[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)[O-])nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)O)nc2c1ncn2C	mol11117	Cc1nc(SCC(=O)O)nc2c1ncn2C
2.03	IUPAC digitized pKa	1	0	Cc1nc(SCC(=O)[O-])[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(SCC(=O)[O-])[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)[O-])nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)nc2c1[nH+]cn2C,Cc1nc(SCC(=O)O)[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)O)nc2c1ncn2C	Cc1nc(SCC(=O)[O-])[nH+]c2c1ncn2C,Cc1[nH+]c(SCC(=O)[O-])nc2c1ncn2C,Cc1nc(SCC(=O)O)nc2c1ncn2C,Cc1nc(SCC(=O)[O-])nc2c1[nH+]cn2C	mol11117	Cc1nc(SCC(=O)O)nc2c1ncn2C
3.8	IUPAC digitized pKa	0	-1	CSc1ccccc1[Se]CC(=O)O	CSc1ccccc1[Se]CC(=O)[O-]	mol11118	CSc1ccccc1[Se]CC(=O)O
3.79999995231628	QSARToolbox	0	-1	CSc1ccccc1[Se]CC(=O)O	CSc1ccccc1[Se]CC(=O)[O-]	mol11118	CSc1ccccc1[Se]CC(=O)O
3.83	IUPAC digitized pKa	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
3.92000007629395	QSARToolbox	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
3.82999992370605	QSARToolbox	0	-1	CSc1ccc([Se]CC(=O)O)cc1	CSc1ccc([Se]CC(=O)[O-])cc1	mol11119	CSc1ccc([Se]CC(=O)O)cc1
8.4	IUPAC digitized pKa	0	-1	N[C@H](Cc1ccc(O)c(F)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(F)c1)C(=O)O,[NH3+][C@H](Cc1ccc(O)c(F)c1)C(=O)[O-]	N[C@H](Cc1ccc(O)c(F)c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(F)c1)C(=O)[O-],N[C@H](Cc1ccc([O-])c(F)c1)C(=O)O	mol11120	NC(Cc1ccc(O)c(F)c1)C(=O)O
0.86	IUPAC digitized pKa	0	-1	CCO[P@@](=O)(O)COc1cc(Cl)c(Cl)cc1Cl	CCO[P@@](=O)([O-])COc1cc(Cl)c(Cl)cc1Cl	mol11121	CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl
0.860000014305115	QSARToolbox	0	-1	CCO[P@@](=O)(O)COc1cc(Cl)c(Cl)cc1Cl	CCO[P@@](=O)([O-])COc1cc(Cl)c(Cl)cc1Cl	mol11121	CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl
6.43	IUPAC digitized pKa	1	0	Cc1cc2c(C)[nH+]ccc2s1	Cc1cc2c(C)nccc2s1	mol11122	Cc1cc2c(C)nccc2s1
6.75	IUPAC digitized pKa	1	0	Cc1cc2sccc2c(C)[nH+]1	Cc1cc2sccc2c(C)n1	mol11123	Cc1cc2sccc2c(C)n1
5.6	IUPAC digitized pKa	0	-1	CC(=O)N(C)c1ccccc1S	CC(=O)N(C)c1ccccc1[S-]	mol11124	CC(=O)N(C)c1ccccc1S
0.92	IUPAC digitized pKa	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1Cl	CCO[P@](=O)([O-])COc1ccc(Cl)cc1Cl	mol11125	CCOP(=O)(O)COc1ccc(Cl)cc1Cl
0.920000016689301	QSARToolbox	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1Cl	CCO[P@](=O)([O-])COc1ccc(Cl)cc1Cl	mol11125	CCOP(=O)(O)COc1ccc(Cl)cc1Cl
7.9	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	mol11126	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl
7.9	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	mol11127	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
8.2	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	mol11128	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
8.25	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	mol11128	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I
7.8	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	mol11129	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
7.7	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	mol11129	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
8.2	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl	mol11130	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl
8.2	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br	mol11131	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br
8.5	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I	mol11132	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I
7.75	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F	mol11133	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
7.95	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cc(Cl)ccc1O	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	mol11134	CN(C)Cc1cc(Cl)ccc1O
10.97	Datawarrior	0	-1	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	CN(C)Cc1cc(Cl)ccc1[O-]	mol11134	CN(C)Cc1cc(Cl)ccc1O
8.02	Datawarrior	1	0	C[NH+](C)Cc1cc(Cl)ccc1O	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	mol11134	CN(C)Cc1cc(Cl)ccc1O
8.0200005	OCHEM	1	0	C[NH+](C)Cc1cc(Cl)ccc1O	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	mol11134	CN(C)Cc1cc(Cl)ccc1O
7.94999980926514	QSARToolbox	1	0	C[NH+](C)Cc1cc(Cl)ccc1O	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	mol11134	CN(C)Cc1cc(Cl)ccc1O
10.59	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(Cl)ccc1[O-],CN(C)Cc1cc(Cl)ccc1O	CN(C)Cc1cc(Cl)ccc1[O-]	mol11134	CN(C)Cc1cc(Cl)ccc1O
11.74	IUPAC digitized pKa	0	-1	CCCN([O-])N=[NH+]c1ccc(Cl)cc1,CCCN(O)N=Nc1ccc(Cl)cc1,CCCN([O-])[NH+]=Nc1ccc(Cl)cc1	CCCN([O-])N=Nc1ccc(Cl)cc1	mol11135	CCCN(O)N=Nc1ccc(Cl)cc1
6.9	IUPAC digitized pKa	0	-1	CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21	CCCCn1c(=S)[nH]c2c[n-]c(=O)nc21,CCCCn1c(=S)[n-]c2c[nH]c(=O)nc21	mol11136	CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21
0.96	IUPAC digitized pKa	0	-1	CCO[P@@](=O)(O)COc1ccccc1Cl	CCO[P@@](=O)([O-])COc1ccccc1Cl	mol11137	CCOP(=O)(O)COc1ccccc1Cl
0.959999978542328	QSARToolbox	0	-1	CCO[P@@](=O)(O)COc1ccccc1Cl	CCO[P@@](=O)([O-])COc1ccccc1Cl	mol11137	CCOP(=O)(O)COc1ccccc1Cl
0.93	IUPAC digitized pKa	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1	CCO[P@](=O)([O-])COc1ccc(Cl)cc1	mol11138	CCOP(=O)(O)COc1ccc(Cl)cc1
0.930000007152557	QSARToolbox	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1	CCO[P@](=O)([O-])COc1ccc(Cl)cc1	mol11138	CCOP(=O)(O)COc1ccc(Cl)cc1
0.91	AttenGpKa training set	0	-1	CCO[P@](=O)(O)COc1ccc(Cl)cc1	CCO[P@](=O)([O-])COc1ccc(Cl)cc1	mol11138	CCOP(=O)(O)COc1ccc(Cl)cc1
8.2	IUPAC digitized pKa	0	-1	O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11139	O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.8	IUPAC digitized pKa	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1	mol11140	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1
6.62	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)c(Cl)c1	C[N+](C)(C)c1ccc([O-])c(Cl)c1	mol11141	C[N+](C)(C)c1ccc(O)c(Cl)c1
8.1	IUPAC digitized pKa	1	0	CCc1ccc(C=NO)[n+](C)c1	CCc1ccc(C=N[O-])[n+](C)c1	mol11142	CCc1ccc(C=NO)[n+](C)c1
8.10000038146973	QSARToolbox	1	0	CCc1ccc(C=NO)[n+](C)c1	CCc1ccc(C=N[O-])[n+](C)c1	mol11142	CCc1ccc(C=NO)[n+](C)c1
7.6	IUPAC digitized pKa	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
7.5999999	OCHEM	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
7.59999990463257	QSARToolbox	1	0	Cc1cc(O)ccc1[S+](C)C	Cc1cc([O-])ccc1[S+](C)C	mol11143	Cc1cc(O)ccc1[S+](C)C
8.01	IUPAC digitized pKa	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
8.0100002	OCHEM	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
8.01000022888184	QSARToolbox	1	0	Cc1ccc(O)cc1[S+](C)C	Cc1ccc([O-])cc1[S+](C)C	mol11144	Cc1ccc(O)cc1[S+](C)C
1.6	IUPAC digitized pKa	0	-1	CCCS[P@@](=O)(O)c1ccccc1	""	mol11145	CCCSP(=O)(O)c1ccccc1
1.62000000476837	QSARToolbox	0	-1	CCCS[P@@](=O)(O)c1ccccc1	""	mol11145	CCCSP(=O)(O)c1ccccc1
5.03	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1	C[N+](C)(C)c1ccc([O-])c([N+](=O)[O-])c1	mol11146	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1
5.0300002	OCHEM	1	0	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1	C[N+](C)(C)c1ccc([O-])c([N+](=O)[O-])c1	mol11146	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1
5.03000020980835	QSARToolbox	1	0	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1	C[N+](C)(C)c1ccc([O-])c([N+](=O)[O-])c1	mol11146	C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1
5.74	IUPAC digitized pKa	-1	-2	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[n-]1	mol11149	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1
6.63	IUPAC digitized pKa	-1	-2	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.71	IUPAC digitized pKa	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.55	IUPAC digitized pKa	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.38	IUPAC digitized pKa	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.25	IUPAC digitized pKa	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.40000009536743	QSARToolbox	-1	-2	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11150	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.25	IUPAC digitized pKa	0	-1	CN1C(=S)NC(=O)C12CCCCC2	CN1C(=S)[N-]C(=O)C12CCCCC2	mol11151	CN1C(=S)NC(=O)C12CCCCC2
11.23	IUPAC digitized pKa	0	-1	CN1C(=O)C2(CCCCC2)NC1=S	CN1C(=O)C2(CCCCC2)[N-]C1=S	mol11152	CN1C(=O)C2(CCCCC2)NC1=S
11.2299995422363	QSARToolbox	0	-1	CN1C(=O)C2(CCCCC2)NC1=S	CN1C(=O)C2(CCCCC2)[N-]C1=S	mol11152	CN1C(=O)C2(CCCCC2)NC1=S
-0.26	IUPAC digitized pKa	1	0	CN(Cc1ccccc1)C(=[NH2+])NP(=O)(O)O	CN(Cc1ccccc1)C(=N)NP(=O)(O)O,CN(Cc1ccccc1)C(=[NH2+])NP(=O)([O-])O	mol11154	CN(Cc1ccccc1)C(=N)NP(=O)(O)O
4.33	IUPAC digitized pKa	0	-1	CN(Cc1ccccc1)C(=N)NP(=O)(O)O,CN(Cc1ccccc1)C(=[NH2+])NP(=O)([O-])O	CN(Cc1ccccc1)C(=N)NP(=O)([O-])O,CN(Cc1ccccc1)C(=[N-])NP(=O)(O)O,CN(Cc1ccccc1)C(=[NH2+])NP(=O)([O-])[O-],CN(Cc1ccccc1)C(=N)[N-]P(=O)(O)O	mol11154	CN(Cc1ccccc1)C(=N)NP(=O)(O)O
11.5	IUPAC digitized pKa	-2	-3	CN(Cc1ccccc1)C(=N)NP(=O)([O-])[O-],CN(Cc1ccccc1)C(=[N-])NP(=O)([O-])O,CN(Cc1ccccc1)C(=N)[N-]P(=O)([O-])O,CN(Cc1ccccc1)C(=[N-])[N-]P(=O)(O)O	CN(Cc1ccccc1)C(=[N-])[N-]P(=O)([O-])O,CN(Cc1ccccc1)C(=N)[N-]P(=O)([O-])[O-],CN(Cc1ccccc1)C(=[N-])NP(=O)([O-])[O-]	mol11154	CN(Cc1ccccc1)C(=N)NP(=O)(O)O
4.32	IUPAC digitized pKa	0	-1	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
6.02	IUPAC digitized pKa	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
4.44000005722046	QSARToolbox	0	-1	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
6.19000005722046	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
4.35	AttenGpKa training set	0	-1	[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
6.19	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	mol11155	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1
4.21	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
5.79	IUPAC digitized pKa	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
4.30999994277954	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
6.03999996185303	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
4.22	AttenGpKa training set	0	-1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
6.04	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1	mol11156	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
4.48	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.62	IUPAC digitized pKa	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.58	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.39	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.31	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.23	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.16	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.09	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.02	IUPAC digitized pKa	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.42000007629395	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.5	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.42999982833862	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.30000019073486	QSARToolbox	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.3600001335144	QSARToolbox	0	-1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.3	AttenGpKa training set	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11157	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
7.16	IUPAC digitized pKa	-2	-3	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11158	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.5	QSARToolbox	-2	-3	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11158	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.39999961853027	QSARToolbox	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11158	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.18	IUPAC digitized pKa	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.59999990463257	QSARToolbox	-1	-2	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.40000009536743	QSARToolbox	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.78	AttenGpKa training set	-1	-2	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
7.35	AttenGpKa training set	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11159	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
7.58	IUPAC digitized pKa	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
10.2	IUPAC digitized pKa	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.6	IUPAC digitized pKa	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.59999990463257	QSARToolbox	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	QSARToolbox	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11160	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.65	IUPAC digitized pKa	-3	-4	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.80000019073486	QSARToolbox	-2	-3	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.59999990463257	QSARToolbox	-3	-4	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
4.6	AttenGpKa training set	-1	-2	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
6.4	AttenGpKa training set	-3	-4	[NH3+]c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	mol11161	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
3.6	IUPAC digitized pKa	1	0	CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol11162	CC(=O)OC(CC(=O)O)C[N+](C)(C)C
3.59999990463257	QSARToolbox	1	0	CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol11162	CC(=O)OC(CC(=O)O)C[N+](C)(C)C
6.95	IUPAC digitized pKa	1	0	CC[N+](C)(CC)CC(=NO)C(C)=O	CC[N+](C)(CC)CC(=N[O-])C(C)=O	mol11163	CC[N+](C)(CC)CC(=NO)C(C)=O
6.92000007629395	QSARToolbox	1	0	CC[N+](C)(CC)CC(=NO)C(C)=O	CC[N+](C)(CC)CC(=N[O-])C(C)=O	mol11163	CC[N+](C)(CC)CC(=NO)C(C)=O
6.94999980926514	QSARToolbox	1	0	CC[N+](C)(CC)CC(=NO)C(C)=O	CC[N+](C)(CC)CC(=N[O-])C(C)=O	mol11163	CC[N+](C)(CC)CC(=NO)C(C)=O
2.32	IUPAC digitized pKa	1	0	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O,C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11164	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O
5.45	IUPAC digitized pKa	0	-1	C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)O	C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)[O-]	mol11164	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O
2.3199999332428	QSARToolbox	1	0	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O,C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	C[N+](C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[N+](C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11164	C[N+](C)(C)CCN(CC(=O)O)CC(=O)O
10.5	IUPAC digitized pKa	-1	-2	[O-]c1ccc(N=[NH+]c2ncc(Br)s2)c([O-])c1,[O-]c1ccc(N=Nc2ncc(Br)s2)c(O)c1,[O-]c1ccc([NH+]=Nc2ncc(Br)s2)c([O-])c1,[O-]c1ccc(N=Nc2[nH+]cc(Br)s2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1ncc(Br)s1	[O-]c1ccc(N=Nc2ncc(Br)s2)c([O-])c1	mol11166	Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1
3.87	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Cl)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1[O-]	mol11167	O=S(=O)(O)c1cc(Cl)c2cccnc2c1O
8.46	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1[O-]	mol11167	O=S(=O)(O)c1cc(Cl)c2cccnc2c1O
2.29	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Cl)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1[O-]	mol11167	O=S(=O)(O)c1cc(Cl)c2cccnc2c1O
6.57	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1O,O=S(=O)(O)c1cc(Cl)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1cc(Cl)c2cccnc2c1[O-]	mol11167	O=S(=O)(O)c1cc(Cl)c2cccnc2c1O
4.08	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Br)c2ccc[nH+]c2c1[O-],O=S(=O)(O)c1cc(Br)c2cccnc2c1O,O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1O	O=S(=O)([O-])c1cc(Br)c2cccnc2c1O,O=S(=O)(O)c1cc(Br)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1[O-]	mol11168	O=S(=O)(O)c1cc(Br)c2cccnc2c1O
8.56	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Br)c2cccnc2c1O,O=S(=O)(O)c1cc(Br)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1cc(Br)c2cccnc2c1[O-]	mol11168	O=S(=O)(O)c1cc(Br)c2cccnc2c1O
3.05	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(Br)c2ccc[nH+]c2c1[O-],O=S(=O)(O)c1cc(Br)c2cccnc2c1O,O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1O	O=S(=O)([O-])c1cc(Br)c2cccnc2c1O,O=S(=O)(O)c1cc(Br)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1[O-]	mol11168	O=S(=O)(O)c1cc(Br)c2cccnc2c1O
6.91	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(Br)c2cccnc2c1O,O=S(=O)(O)c1cc(Br)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1[O-]	O=S(=O)([O-])c1cc(Br)c2cccnc2c1[O-]	mol11168	O=S(=O)(O)c1cc(Br)c2cccnc2c1O
4.17	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1O,O=S(=O)(O)c1cc(I)c2cccnc2c1O,O=S(=O)(O)c1cc(I)c2ccc[nH+]c2c1[O-]	O=S(=O)(O)c1cc(I)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(I)c2cccnc2c1O	mol11169	O=S(=O)(O)c1cc(I)c2cccnc2c1O
8.66	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc(I)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(I)c2cccnc2c1O	O=S(=O)([O-])c1cc(I)c2cccnc2c1[O-]	mol11169	O=S(=O)(O)c1cc(I)c2cccnc2c1O
2.99	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1O,O=S(=O)(O)c1cc(I)c2cccnc2c1O,O=S(=O)(O)c1cc(I)c2ccc[nH+]c2c1[O-]	O=S(=O)(O)c1cc(I)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(I)c2cccnc2c1O	mol11169	O=S(=O)(O)c1cc(I)c2cccnc2c1O
6.49	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc(I)c2cccnc2c1[O-],O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1[O-],O=S(=O)([O-])c1cc(I)c2cccnc2c1O	O=S(=O)([O-])c1cc(I)c2cccnc2c1[O-]	mol11169	O=S(=O)(O)c1cc(I)c2cccnc2c1O
-0.22	IUPAC digitized pKa	0	-1	O=c1c(O)c(-c2ccccc2)c1=O	O=c1c([O-])c(-c2ccccc2)c1=O	mol11171	O=c1c(O)c(-c2ccccc2)c1=O
0.37	IUPAC digitized pKa	0	-1	O=c1c(O)c(-c2ccccc2)c1=O	O=c1c([O-])c(-c2ccccc2)c1=O	mol11171	O=c1c(O)c(-c2ccccc2)c1=O
0.075	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)c1=O	O=c1c([O-])c(-c2ccccc2)c1=O	mol11171	O=c1c(O)c(-c2ccccc2)c1=O
4.0	IUPAC digitized pKa	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
2.38	IUPAC digitized pKa	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
3.19	Datawarrior	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
3.1900001	OCHEM	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
2.38000011444092	QSARToolbox	0	-1	O=C1C=C(O)C(=O)c2ccccc21	O=C1C=C([O-])C(=O)c2ccccc21	mol11172	O=C1C=C(O)C(=O)c2ccccc21
1.85	IUPAC digitized pKa	0	-1	O=c1c(O)c(-c2ccc(O)cc2)c1=O	O=c1c([O-])c(-c2ccc(O)cc2)c1=O,O=c1c(O)c(-c2ccc([O-])cc2)c1=O	mol11173	O=c1c(O)c(-c2ccc(O)cc2)c1=O
8.35	IUPAC digitized pKa	-1	-2	O=c1c([O-])c(-c2ccc(O)cc2)c1=O,O=c1c(O)c(-c2ccc([O-])cc2)c1=O	O=c1c([O-])c(-c2ccc([O-])cc2)c1=O	mol11173	O=c1c(O)c(-c2ccc(O)cc2)c1=O
1.87	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.72	IUPAC digitized pKa	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.3	IUPAC digitized pKa	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.52	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.92	OCHEM	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.22	OCHEM	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
3.0	OCHEM	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.6	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.3	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
1.87000000476837	QSARToolbox	-1	-2	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.30000019073486	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
4.49	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
2.86	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
5.57	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]	mol11174	O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
9.34	IUPAC digitized pKa	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.4	IUPAC digitized pKa	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.39	IUPAC digitized pKa	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.44	Datawarrior	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.4399996	OCHEM	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.3	OCHEM	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.175	OCHEM	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.395	OCHEM	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.34000015258789	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.02999973297119	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.30000019073486	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.82999992370606	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
7.21999979019165	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.39999961853027	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.39000034332275	QSARToolbox	0	-1	Oc1cccc2ccccc12	[O-]c1cccc2ccccc12	mol2465	Oc1cccc2ccccc12
9.57	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.58	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.51	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.97	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.47	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
10.06	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.6	Datawarrior	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.7	OCHEM	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.6000004	OCHEM	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.77	OCHEM	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.4	Baltruschat ChEMBL	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.51000022888184	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.63000011444092	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.52000045776367	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
12.1000003814697	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.5	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.90999984741211	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.56999969482422	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.10000038146973	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
9.97000026702881	QSARToolbox	0	-1	Oc1ccc2ccccc2c1	[O-]c1ccc2ccccc2c1	mol1385	Oc1ccc2ccccc2c1
3.7	IUPAC digitized pKa	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
3.69	AttenGpKa training set	0	-1	O=C(O)C=C=Cc1ccccc1	O=C([O-])C=C=Cc1ccccc1	mol11175	O=C(O)C=C=Cc1ccccc1
3.44	IUPAC digitized pKa	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
3.4400001	OCHEM	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
3.43	AttenGpKa training set	0	-1	O=C(O)CC#Cc1ccccc1	O=C([O-])CC#Cc1ccccc1	mol11176	O=C(O)CC#Cc1ccccc1
6.25	IUPAC digitized pKa	0	-1	O=C1CC(c2ccccc2)=C1O	O=C1[CH-]C(c2ccccc2)=C1O,O=C1CC(c2ccccc2)=C1[O-]	mol11177	O=C1CC(c2ccccc2)=C1O
6.15	IUPAC digitized pKa	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
6.17	Datawarrior	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
6.1700001	OCHEM	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
6.15000009536743	QSARToolbox	0	-1	CC1C(=O)c2ccccc2C1=O	C[C-]1C(=O)c2ccccc2C1=O	mol11178	CC1C(=O)c2ccccc2C1=O
7.22	IUPAC digitized pKa	0	-1	Oc1cc(O)c2ccccc2c1	[O-]c1cc(O)cc2ccccc12,[O-]c1cc(O)c2ccccc2c1	mol11179	Oc1cc(O)c2ccccc2c1
9.58	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.11	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.47	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.02	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.37	IUPAC digitized pKa	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
10.93	IUPAC digitized pKa	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.25	Datawarrior	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.77	OCHEM	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
8.93000030517578	QSARToolbox	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
9.335	AttenGpKa training set	0	-1	Oc1ccc(O)c2ccccc12	[O-]c1ccc(O)c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
11.065	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c2ccccc12	[O-]c1ccc([O-])c2ccccc12	mol2469	Oc1ccc(O)c2ccccc12
6.71	IUPAC digitized pKa	0	-1	Oc1cccc2cccc(O)c12	[O-]c1cccc2cccc(O)c12	mol11180	Oc1cccc2cccc(O)c12
7.46000003814697	QSARToolbox	0	-1	Oc1cccc2cccc(O)c12	[O-]c1cccc2cccc(O)c12	mol11180	Oc1cccc2cccc(O)c12
8.68	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1O	mol11181	Oc1cc2ccccc2cc1O
12.5	IUPAC digitized pKa	-1	-2	[O-]c1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1[O-]	mol11181	Oc1cc2ccccc2cc1O
8.55	IUPAC digitized pKa	0	-1	Oc1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1O	mol11181	Oc1cc2ccccc2cc1O
8.81	AttenGpKa training set	0	-1	Oc1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1O	mol11181	Oc1cc2ccccc2cc1O
12.6	AttenGpKa training set	-1	-2	[O-]c1cc2ccccc2cc1O	[O-]c1cc2ccccc2cc1[O-]	mol11181	Oc1cc2ccccc2cc1O
8.26	IUPAC digitized pKa	0	-1	Cc1cc(=O)oc2cccc(O)c12	Cc1cc(=O)oc2cccc([O-])c12	mol11182	Cc1cc(=O)oc2cccc(O)c12
8.2600002	OCHEM	0	-1	Cc1cc(=O)oc2cccc(O)c12	Cc1cc(=O)oc2cccc([O-])c12	mol11182	Cc1cc(=O)oc2cccc(O)c12
9.14	IUPAC digitized pKa	0	-1	Cc1cc(=O)oc2ccc(O)cc12	Cc1cc(=O)oc2ccc([O-])cc12	mol11183	Cc1cc(=O)oc2ccc(O)cc12
9.1400003	OCHEM	0	-1	Cc1cc(=O)oc2ccc(O)cc12	Cc1cc(=O)oc2ccc([O-])cc12	mol11183	Cc1cc(=O)oc2ccc(O)cc12
9.14000034332275	QSARToolbox	0	-1	Cc1cc(=O)oc2ccc(O)cc12	Cc1cc(=O)oc2ccc([O-])cc12	mol11183	Cc1cc(=O)oc2ccc(O)cc12
7.8	IUPAC digitized pKa	0	-1	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc([O-])ccc12	mol11184	Cc1cc(=O)oc2cc(O)ccc12
7.8000002	OCHEM	0	-1	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc([O-])ccc12	mol11184	Cc1cc(=O)oc2cc(O)ccc12
7.80000019073486	QSARToolbox	0	-1	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc([O-])ccc12	mol11184	Cc1cc(=O)oc2cc(O)ccc12
3.75	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O	O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)O,O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
5.9	IUPAC digitized pKa	-1	-2	O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)O,O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O	O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)[O-],O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)O	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
8.08	IUPAC digitized pKa	-2	-3	O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)[O-],O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)O	O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)[O-]	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
3.75	AttenGpKa training set	-1	-2	O=C(O)Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)O,O=C([O-])Cc1cccc(O)c(=O)c1C(=O)O	O=C([O-])Cc1cccc(O)c(=O)c1C(=O)[O-],O=C(O)Cc1cccc([O-])c(=O)c1C(=O)[O-],O=C([O-])Cc1cccc([O-])c(=O)c1C(=O)O	mol11185	O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
4.34	IUPAC digitized pKa	0	-1	C=CCc1ccc(C(=O)O)cc1	C=CCc1ccc(C(=O)[O-])cc1	mol11192	C=CCc1ccc(C(=O)O)cc1
4.34000015258789	QSARToolbox	0	-1	C=CCc1ccc(C(=O)O)cc1	C=CCc1ccc(C(=O)[O-])cc1	mol11192	C=CCc1ccc(C(=O)O)cc1
4.13	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C1CC1	O=C([O-])c1ccccc1C1CC1	mol11193	O=C(O)c1ccccc1C1CC1
4.44	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.52	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.42	Datawarrior	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.4200001	OCHEM	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc(C2CC2)cc1	O=C([O-])c1ccc(C2CC2)cc1	mol11194	O=C(O)c1ccc(C2CC2)cc1
4.04	IUPAC digitized pKa	0	-1	C=C(C)c1ccc(C(=O)O)cc1	C=C(C)c1ccc(C(=O)[O-])cc1	mol11195	C=C(C)c1ccc(C(=O)O)cc1
4.25	IUPAC digitized pKa	0	-1	CC=Cc1cccc(C(=O)O)c1	CC=Cc1cccc(C(=O)[O-])c1	mol11196	CC=Cc1cccc(C(=O)O)c1
4.49	IUPAC digitized pKa	0	-1	CC=Cc1ccc(C(=O)O)cc1	CC=Cc1ccc(C(=O)[O-])cc1	mol11197	CC=Cc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	CC=Cc1ccc(C(=O)O)cc1	CC=Cc1ccc(C(=O)[O-])cc1	mol11197	CC=Cc1ccc(C(=O)O)cc1
8.68	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.9	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.69	Datawarrior	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.23	OCHEM	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.6899996	OCHEM	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.6899995803833	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.68000030517578	QSARToolbox	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
8.585	AttenGpKa training set	0	-1	CC(=O)CC(=O)c1ccccc1	[CH2-]C(=O)CC(=O)c1ccccc1,CC(=O)[CH-]C(=O)c1ccccc1	mol11198	CC(=O)CC(=O)c1ccccc1
4.57	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@H]1c1ccccc1	mol11199	O=C(O)[C@@H]1C[C@H]1c1ccccc1
7.74	IUPAC digitized pKa	0	-1	O=C1CCCc2cc(O)ccc21	O=C1CCCc2cc([O-])ccc21	mol11200	O=C1CCCc2cc(O)ccc21
7.94	AttenGpKa training set	0	-1	O=C1CCCc2cc(O)ccc21	O=C1CCCc2cc([O-])ccc21	mol11200	O=C1CCCc2cc(O)ccc21
11.31	IUPAC digitized pKa	0	-1	O=C1CCCc2cccc(O)c21	O=C1CCCc2cccc([O-])c21	mol11201	O=C1CCCc2cccc(O)c21
11.14	IUPAC digitized pKa	0	-1	O=C1CCCc2cccc(O)c21	O=C1CCCc2cccc([O-])c21	mol11201	O=C1CCCc2cccc(O)c21
3.74	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C=CC(=O)O)c1	Cc1ccc([O-])c(C=CC(=O)O)c1,Cc1ccc(O)c(C=CC(=O)[O-])c1	mol11202	Cc1ccc(O)c(C=CC(=O)O)c1
3.74000000953674	QSARToolbox	0	-1	Cc1ccc(O)c(C=CC(=O)O)c1	Cc1ccc([O-])c(C=CC(=O)O)c1,Cc1ccc(O)c(C=CC(=O)[O-])c1	mol11202	Cc1ccc(O)c(C=CC(=O)O)c1
2.81	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(OCC(=O)O)cc1	CC(=O)c1ccc(OCC(=O)[O-])cc1	mol11203	CC(=O)c1ccc(OCC(=O)O)cc1
3.02	IUPAC digitized pKa	0	-1	COC(=O)C1=C(C(=O)O)[C@@H]2C=C[C@H]1C2	COC(=O)C1=C(C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol11204	COC(=O)C1=C(C(=O)O)C2C=CC1C2
2.91	IUPAC digitized pKa	0	-1	O=C(O)C(Cc1ccccc1)C(=O)O	O=C([O-])C(Cc1ccccc1)C(=O)O	mol11205	O=C(O)C(Cc1ccccc1)C(=O)O
5.87	IUPAC digitized pKa	-1	-2	O=C([O-])C(Cc1ccccc1)C(=O)O	O=C([O-])C(Cc1ccccc1)C(=O)[O-]	mol11205	O=C(O)C(Cc1ccccc1)C(=O)O
2.56	IUPAC digitized pKa	0	-1	O=C(O)C(Cc1ccccc1)C(=O)O	O=C([O-])C(Cc1ccccc1)C(=O)O	mol11205	O=C(O)C(Cc1ccccc1)C(=O)O
5.22	IUPAC digitized pKa	-1	-2	O=C([O-])C(Cc1ccccc1)C(=O)O	O=C([O-])C(Cc1ccccc1)C(=O)[O-]	mol11205	O=C(O)C(Cc1ccccc1)C(=O)O
4.61	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.55	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.58	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.39	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.57	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
9.25	IUPAC digitized pKa	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.52	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.5	QSARToolbox	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.92000007629395	QSARToolbox	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
4.56	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)O)ccc1O	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
8.65	AttenGpKa training set	-1	-2	COc1cc(/C=C/C(=O)O)ccc1[O-],COc1cc(/C=C/C(=O)[O-])ccc1O	COc1cc(/C=C/C(=O)[O-])ccc1[O-]	mol11206	COc1cc(/C=C/C(=O)O)ccc1O
3.09	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)OCC(=O)O)cc1	COc1ccc(C(=O)OCC(=O)[O-])cc1	mol11207	COc1ccc(C(=O)OCC(=O)O)cc1
2.74	IUPAC digitized pKa	0	-1	CCOc1ccc(C(=O)O)c(C(=O)O)c1	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
5.12	IUPAC digitized pKa	-1	-2	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	CCOc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
3.04	OCHEM	0	-1	CCOc1ccc(C(=O)O)c(C(=O)O)c1	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
2.74000000953674	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(C(=O)O)c1	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
5.11999988555908	QSARToolbox	-1	-2	CCOc1ccc(C(=O)O)c(C(=O)[O-])c1,CCOc1ccc(C(=O)[O-])c(C(=O)O)c1	CCOc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol11208	CCOc1ccc(C(=O)O)c(C(=O)O)c1
3.06	IUPAC digitized pKa	0	-1	COc1ccc(C=O)c(C(=O)O)c1OC	COc1ccc(C=O)c(C(=O)[O-])c1OC	mol11209	COc1ccc(C=O)c(C(=O)O)c1OC
3.07	IUPAC digitized pKa	0	-1	COc1ccc(C=O)c(C(=O)O)c1OC	COc1ccc(C=O)c(C(=O)[O-])c1OC	mol11209	COc1ccc(C=O)c(C(=O)O)c1OC
3.05	AttenGpKa training set	0	-1	COc1ccc(C=O)c(C(=O)O)c1OC	COc1ccc(C=O)c(C(=O)[O-])c1OC	mol11209	COc1ccc(C=O)c(C(=O)O)c1OC
2.87	IUPAC digitized pKa	0	-1	O=C(O)CO[C@H](C(=O)O)c1ccccc1	O=C(O)CO[C@H](C(=O)[O-])c1ccccc1,O=C([O-])CO[C@H](C(=O)O)c1ccccc1	mol11210	O=C(O)COC(C(=O)O)c1ccccc1
4.39	IUPAC digitized pKa	-1	-2	O=C(O)CO[C@H](C(=O)[O-])c1ccccc1,O=C([O-])CO[C@H](C(=O)O)c1ccccc1	O=C([O-])CO[C@H](C(=O)[O-])c1ccccc1	mol11210	O=C(O)COC(C(=O)O)c1ccccc1
2.4	IUPAC digitized pKa	-1	-2	O=C([O-])COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)[O-]	mol11211	O=C(O)COc1ccccc1OCC(=O)O
3.45	IUPAC digitized pKa	0	-1	O=C(O)COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)O	mol11211	O=C(O)COc1ccccc1OCC(=O)O
2.7	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)O	mol11211	O=C(O)COc1ccccc1OCC(=O)O
3.36	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1OCC(=O)O	O=C([O-])COc1ccccc1OCC(=O)O	mol11211	O=C(O)COc1ccccc1OCC(=O)O
8.22	IUPAC digitized pKa	0	-1	CC(=O)c1cc(C)c(O)c(C)c1	CC(=O)c1cc(C)c([O-])c(C)c1	mol11212	CC(=O)c1cc(C)c(O)c(C)c1
8.34	AttenGpKa training set	0	-1	CC(=O)c1cc(C)c(O)c(C)c1	CC(=O)c1cc(C)c([O-])c(C)c1	mol11212	CC(=O)c1cc(C)c(O)c(C)c1
4.36	IUPAC digitized pKa	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.31	IUPAC digitized pKa	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.3099999	OCHEM	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.355	OCHEM	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.30999994277954	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.28000020980835	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)O)cc1	CC(C)c1ccc(C(=O)[O-])cc1	mol11213	CC(C)c1ccc(C(=O)O)cc1
4.06	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)O)c(C)c1C	Cc1ccc(C(=O)[O-])c(C)c1C	mol11214	Cc1ccc(C(=O)O)c(C)c1C
4.59999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(C)c1C	Cc1ccc(C(=O)[O-])c(C)c1C	mol11214	Cc1ccc(C(=O)O)c(C)c1C
4.01	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1	Cc1cc(C)c(C)c(C(=O)[O-])c1	mol11215	Cc1cc(C)c(C)c(C(=O)O)c1
4.09999990463257	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1	Cc1cc(C)c(C)c(C(=O)[O-])c1	mol11215	Cc1cc(C)c(C)c(C(=O)O)c1
3.34	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C(=O)O)c1C	Cc1ccc(C)c(C(=O)[O-])c1C	mol11216	Cc1ccc(C)c(C(=O)O)c1C
3.33999991416931	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)O)c1C	Cc1ccc(C)c(C(=O)[O-])c1C	mol11216	Cc1ccc(C)c(C(=O)O)c1C
4.38	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)cc1C	Cc1cc(C)c(C(=O)[O-])cc1C	mol11217	Cc1cc(C)c(C(=O)O)cc1C
4.38000011444092	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)cc1C	Cc1cc(C)c(C(=O)[O-])cc1C	mol11217	Cc1cc(C)c(C(=O)O)cc1C
4.2	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)O)cc1C	Cc1cc(C)c(C(=O)[O-])cc1C	mol11217	Cc1cc(C)c(C(=O)O)cc1C
3.446	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.55	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.325	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.394	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.502	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.539	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.579	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.498	OCHEM	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.09999990463257	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.4300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.54999995231628	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
3.476666667	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)[O-])c(C)c1	mol5626	Cc1cc(C)c(C(=O)O)c(C)c1
4.52	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)O)cc(C)c1C	Cc1cc(C(=O)[O-])cc(C)c1C	mol11218	Cc1cc(C(=O)O)cc(C)c1C
4.51999998092651	QSARToolbox	0	-1	Cc1cc(C(=O)O)cc(C)c1C	Cc1cc(C(=O)[O-])cc(C)c1C	mol11218	Cc1cc(C(=O)O)cc(C)c1C
4.4	IUPAC digitized pKa	0	-1	C[C@@H](CC(=O)O)c1ccccc1	C[C@@H](CC(=O)[O-])c1ccccc1	mol11219	CC(CC(=O)O)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	C[C@@H](CC(=O)O)c1ccccc1	C[C@@H](CC(=O)[O-])c1ccccc1	mol11219	CC(CC(=O)O)c1ccccc1
4.64	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccccc1	C[C@@H](CC(=O)[O-])c1ccccc1	mol11219	CC(CC(=O)O)c1ccccc1
6.72	IUPAC digitized pKa	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
7.21	IUPAC digitized pKa	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
7.22	Datawarrior	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
7.2199998	OCHEM	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
7.21000003814697	QSARToolbox	0	-1	CC(C)c1cccc(=O)c(O)c1	CC(C)c1cccc(=O)c([O-])c1	mol1839	CC(C)c1cccc(=O)c(O)c1
6.85	IUPAC digitized pKa	0	-1	CC(C)c1ccc(O)c(=O)cc1	CC(C)c1ccc([O-])c(=O)cc1	mol11220	CC(C)c1ccc(O)c(=O)cc1
10.38	IUPAC digitized pKa	0	-1	C=CCc1cccc(OC)c1O	C=CCc1cccc(OC)c1[O-]	mol11221	C=CCc1cccc(OC)c1O
9.92	IUPAC digitized pKa	0	-1	C=CCc1cccc(O)c1OC	C=CCc1cccc([O-])c1OC	mol11222	C=CCc1cccc(O)c1OC
9.92000007629395	QSARToolbox	0	-1	C=CCc1cccc(O)c1OC	C=CCc1cccc([O-])c1OC	mol11222	C=CCc1cccc(O)c1OC
10.02	IUPAC digitized pKa	0	-1	C=CCc1ccc(OC)c(O)c1	C=CCc1ccc(OC)c([O-])c1	mol11223	C=CCc1ccc(OC)c(O)c1
10.19	IUPAC digitized pKa	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.15	IUPAC digitized pKa	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.0	Datawarrior	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.2	OCHEM	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.17	OCHEM	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
10.1999998092651	QSARToolbox	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
9.97	AttenGpKa training set	0	-1	C=CCc1ccc(O)c(OC)c1	C=CCc1ccc([O-])c(OC)c1	mol1899	C=CCc1ccc(O)c(OC)c1
9.88	IUPAC digitized pKa	0	-1	C/C=C/c1ccc(O)c(OC)c1	C/C=C/c1ccc([O-])c(OC)c1	mol11224	C/C=C/c1ccc(O)c(OC)c1
9.89	IUPAC digitized pKa	0	-1	C/C=C/c1ccc(O)c(OC)c1	C/C=C/c1ccc([O-])c(OC)c1	mol11224	C/C=C/c1ccc(O)c(OC)c1
9.9	IUPAC digitized pKa	0	-1	C/C=C/c1ccc(OC)c(O)c1	C/C=C/c1ccc(OC)c([O-])c1	mol11225	C/C=C/c1ccc(OC)c(O)c1
10.2	IUPAC digitized pKa	0	-1	C/C=C/c1cccc(OC)c1O	C/C=C/c1cccc(OC)c1[O-]	mol11226	C/C=C/c1cccc(OC)c1O
4.74	IUPAC digitized pKa	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.68	OCHEM	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.7399998	OCHEM	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.73999977111816	QSARToolbox	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
4.67999982833862	QSARToolbox	0	-1	Cc1ccc(CCC(=O)O)cc1	Cc1ccc(CCC(=O)[O-])cc1	mol1867	Cc1ccc(CCC(=O)O)cc1
3.22	IUPAC digitized pKa	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.08	IUPAC digitized pKa	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.15	OCHEM	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.22000002861023	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.79999995231628	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)c(C)c1	Cc1ccc(OCC(=O)[O-])c(C)c1	mol11227	Cc1ccc(OCC(=O)O)c(C)c1
3.2	IUPAC digitized pKa	0	-1	Cc1cc(C)cc(OCC(=O)O)c1	Cc1cc(C)cc(OCC(=O)[O-])c1	mol11228	Cc1cc(C)cc(OCC(=O)O)c1
3.20000004768372	QSARToolbox	0	-1	Cc1cc(C)cc(OCC(=O)O)c1	Cc1cc(C)cc(OCC(=O)[O-])c1	mol11228	Cc1cc(C)cc(OCC(=O)O)c1
3.57	IUPAC digitized pKa	0	-1	Cc1ccc(C)c([C@H](O)C(=O)O)c1	Cc1ccc(C)c([C@H](O)C(=O)[O-])c1	mol11229	Cc1ccc(C)c(C(O)C(=O)O)c1
3.5699999332428	QSARToolbox	0	-1	Cc1ccc(C)c([C@H](O)C(=O)O)c1	Cc1ccc(C)c([C@H](O)C(=O)[O-])c1	mol11229	Cc1ccc(C)c(C(O)C(=O)O)c1
3.55	IUPAC digitized pKa	0	-1	CCc1ccc([C@@H](O)C(=O)O)cc1	CCc1ccc([C@@H](O)C(=O)[O-])cc1	mol11230	CCc1ccc(C(O)C(=O)O)cc1
2.76	IUPAC digitized pKa	0	-1	CC(C)c1cccc(C(=O)O)c1O	CC(C)c1cccc(C(=O)O)c1[O-],CC(C)c1cccc(C(=O)[O-])c1O	mol11235	CC(C)c1cccc(C(=O)O)c1O
2.75999999046326	QSARToolbox	0	-1	CC(C)c1cccc(C(=O)O)c1O	CC(C)c1cccc(C(=O)O)c1[O-],CC(C)c1cccc(C(=O)[O-])c1O	mol11235	CC(C)c1cccc(C(=O)O)c1O
4.71	IUPAC digitized pKa	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.72	Datawarrior	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.69	OCHEM	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.7199998	OCHEM	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.7	OCHEM	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.69000005722046	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.75	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
4.71000003814697	QSARToolbox	0	-1	COc1ccc(CCC(=O)O)cc1	COc1ccc(CCC(=O)[O-])cc1	mol2560	COc1ccc(CCC(=O)O)cc1
9.75	IUPAC digitized pKa	0	-1	COc1cc(/C=C/CO)ccc1O	COc1cc(/C=C/CO)ccc1[O-]	mol11236	COc1cc(/C=C/CO)ccc1O
9.54	IUPAC digitized pKa	0	-1	COc1cc(/C=C/CO)ccc1O	COc1cc(/C=C/CO)ccc1[O-]	mol11236	COc1cc(/C=C/CO)ccc1O
9.32	IUPAC digitized pKa	0	-1	COc1cc(/C=C/CO)ccc1O	COc1cc(/C=C/CO)ccc1[O-]	mol11236	COc1cc(/C=C/CO)ccc1O
10.6999998092651	QSARToolbox	0	-1	COc1cc(/C=C/CO)ccc1O	COc1cc(/C=C/CO)ccc1[O-]	mol11236	COc1cc(/C=C/CO)ccc1O
3.19	IUPAC digitized pKa	0	-1	COC(=O)C1=C(C(=O)O)[C@@H]2CC[C@H]1C2	COC(=O)C1=C(C(=O)[O-])[C@@H]2CC[C@H]1C2	mol11237	COC(=O)C1=C(C(=O)O)C2CCC1C2
3.85	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]2C=C[C@]1(C(=O)O)CC2	O=C(O)[C@@H]1C[C@H]2C=C[C@]1(C(=O)[O-])CC2,O=C([O-])[C@@H]1C[C@H]2C=C[C@]1(C(=O)O)CC2	mol11238	O=C(O)C1CC2C=CC1(C(=O)O)CC2
5.93	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H]1C[C@H]2C=C[C@]1(C(=O)[O-])CC2,O=C([O-])[C@@H]1C[C@H]2C=C[C@]1(C(=O)O)CC2	O=C([O-])[C@@H]1C[C@H]2C=C[C@]1(C(=O)[O-])CC2	mol11238	O=C(O)C1CC2C=CC1(C(=O)O)CC2
5.38	IUPAC digitized pKa	0	-1	CCC(=O)c1c(O)oc(CC)cc1=O	CCC(=O)c1c([O-])oc(CC)cc1=O	mol11239	CCC(=O)c1c(O)oc(CC)cc1=O
3.59	IUPAC digitized pKa	0	-1	COc1cc(OC)c(C(=O)O)c(OC)c1	COc1cc(OC)c(C(=O)[O-])c(OC)c1	mol11240	COc1cc(OC)c(C(=O)O)c(OC)c1
4.12	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.14	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.19	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.3	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.38	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.53	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.65	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.24	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.155	OCHEM	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.19000005722046	QSARToolbox	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
4.23	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(OC)c1OC	COc1cc(C(=O)[O-])cc(OC)c1OC	mol11241	COc1cc(C(=O)O)cc(OC)c1OC
7.1	IUPAC digitized pKa	1	0	CC1(C)CC[NH+]=C2c3nc[nH]c3N=CN21,CC1(C)CCN=C2c3nc[nH]c3[NH+]=CN21,CC1(C)CCN=C2c3[nH+]c[nH]c3N=CN21	CC1(C)CCN=C2c3nc[nH]c3N=CN21	mol11242	CC1(C)CCN=C2c3nc[nH]c3N=CN21
7.4	IUPAC digitized pKa	1	0	CC1(C)CCN2C=Nc3[nH]cnc3C2=[NH+]1,CC1(C)CCN2C=[NH+]c3[nH]cnc3C2=N1,CC1(C)CCN2C=Nc3[nH]c[nH+]c3C2=N1	CC1(C)CCN2C=Nc3[nH]cnc3C2=N1	mol11243	CC1(C)CCN2C=Nc3[nH]cnc3C2=N1
10.58	IUPAC digitized pKa	0	-1	CCCCc1ccccc1O	CCCCc1ccccc1[O-]	mol11244	CCCCc1ccccc1O
10.6	OCHEM	0	-1	CCCCc1ccccc1O	CCCCc1ccccc1[O-]	mol11244	CCCCc1ccccc1O
10.623	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
11.33	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
11.16	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.92	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.838	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.762	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.691	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.559	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.502	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.448	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.4	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.355	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.62	OCHEM	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
11.245	OCHEM	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
11.3	Baltruschat ChEMBL	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.6199998855591	QSARToolbox	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
11.10666667	AttenGpKa training set	0	-1	CC(C)(C)c1ccccc1O	CC(C)(C)c1ccccc1[O-]	mol756	CC(C)(C)c1ccccc1O
10.119	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.08	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.348	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.269	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.194	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.052	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
9.995	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
9.942	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
9.892	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
9.85	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.0995	OCHEM	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.1199998855591	QSARToolbox	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.1	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(O)c1	CC(C)(C)c1cccc([O-])c1	mol11245	CC(C)(C)c1cccc(O)c1
10.39	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.23	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.25	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.604	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.528	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.455	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.326	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.27	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.217	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.168	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.123	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.54	OCHEM	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.31	OCHEM	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.1	Baltruschat ChEMBL	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.3000001907349	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.2299995422363	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.3999996185303	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
10.2475	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)cc1	CC(C)(C)c1ccc([O-])cc1	mol757	CC(C)(C)c1ccc(O)cc1
11.23	IUPAC digitized pKa	0	-1	Cc1cccc(O)c1C(C)C	Cc1cccc([O-])c1C(C)C	mol11246	Cc1cccc(O)c1C(C)C
11.2299995422363	QSARToolbox	0	-1	Cc1cccc(O)c1C(C)C	Cc1cccc([O-])c1C(C)C	mol11246	Cc1cccc(O)c1C(C)C
10.73	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C(C)C)c1	Cc1ccc([O-])c(C(C)C)c1	mol11247	Cc1ccc(O)c(C(C)C)c1
10.62	IUPAC digitized pKa	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
10.6	OCHEM	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
10.34	OCHEM	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
10.7	Baltruschat ChEMBL	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
10.49	AttenGpKa training set	0	-1	Cc1ccc(C(C)C)c(O)c1	Cc1ccc(C(C)C)c([O-])c1	mol758	Cc1ccc(C(C)C)c(O)c1
10.56	IUPAC digitized pKa	0	-1	Cc1cc(C(C)C)ccc1O	Cc1cc(C(C)C)ccc1[O-]	mol11249	Cc1cc(C(C)C)ccc1O
10.31	IUPAC digitized pKa	0	-1	Cc1cc(O)ccc1C(C)C	Cc1cc([O-])ccc1C(C)C	mol11250	Cc1cc(O)ccc1C(C)C
11.51	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.35	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.25	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
13.2	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.9	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.7	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.3	Datawarrior	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.79	Datawarrior	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.5	OCHEM	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.55	OCHEM	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.3500003814697	QSARToolbox	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.95	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.68666667	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
4.494	IUPAC digitized pKa	0	-1	COC(=O)[C@]12CC[C@](C(=O)O)(CC1)C2	COC(=O)[C@]12CC[C@](C(=O)[O-])(CC1)C2	mol11251	COC(=O)C12CCC(C(=O)O)(CC1)C2
4.468	IUPAC digitized pKa	-1	-2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
5.457	IUPAC digitized pKa	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
5.46	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
4.47	AttenGpKa training set	0	-1	O=C(O)[C@]12CC[C@](C(=O)O)(CC1)CC2	O=C([O-])[C@]12CC[C@](C(=O)O)(CC1)CC2	mol11252	O=C(O)C12CCC(C(=O)O)(CC1)CC2
4.63	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.9	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
3.89	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.17	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
4.2	OCHEM	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
5.85	OCHEM	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
4.90000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
6.15000009536743	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol11253	O=C(O)C1C2CCC(CC2)C1C(=O)O
9.37	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
10.32	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.64	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.566	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.495	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.431	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.316	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.266	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.22	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.178	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.14	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.105	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.075	IUPAC digitized pKa	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
9.36999988555908	QSARToolbox	0	-1	CCOc1cc(O)cc(OCC)c1	CCOc1cc([O-])cc(OCC)c1	mol8743	CCOc1cc(O)cc(OCC)c1
4.82	IUPAC digitized pKa	0	-1	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol11254	CC(=O)C1CC(CC(=O)O)C1(C)C
4.8200002	OCHEM	0	-1	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol11254	CC(=O)C1CC(CC(=O)O)C1(C)C
4.58	IUPAC digitized pKa	-1	-2	CC1(C)[C@H](CC(=O)[O-])C[C@H]1CC(=O)O	CC1(C)[C@H](CC(=O)[O-])C[C@H]1CC(=O)[O-]	mol11255	CC1(C)C(CC(=O)O)CC1CC(=O)O
5.49	IUPAC digitized pKa	0	-1	CC1(C)[C@H](CC(=O)O)C[C@H]1CC(=O)O	CC1(C)[C@H](CC(=O)[O-])C[C@H]1CC(=O)O	mol11255	CC1(C)C(CC(=O)O)CC1CC(=O)O
3.99	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	mol11256	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O
7.34	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)[O-]	mol11256	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O
3.99000000953674	QSARToolbox	0	-1	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	mol11256	O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O
4.37	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCCCC[C@H]1C(=O)O	mol11257	O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O
6.24	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCCCC[C@H]1C(=O)[O-]	mol11257	O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O
4.71	IUPAC digitized pKa	0	-1	CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	mol11258	CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O
5.83	IUPAC digitized pKa	-1	-2	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-]	mol11258	CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O
6.89	IUPAC digitized pKa	0	-1	CCOC(=O)C(=O)[C@H](CC)C(=O)OCC	CCOC(=O)C(=O)[C-](CC)C(=O)OCC	mol11259	CCOC(=O)C(=O)C(CC)C(=O)OCC
6.72	IUPAC digitized pKa	0	-1	CCOC(=O)C(=O)[C@H](OCC)C(=O)OCC	CCOC(=O)C(=O)[C-](OCC)C(=O)OCC	mol11260	CCOC(=O)C(=O)C(OCC)C(=O)OCC
4.83	IUPAC digitized pKa	0	-1	C[C@@H](O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C	C[C@@H](O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol11264	CC(O)C1CC(CC(=O)O)C1(C)C
4.8299999	OCHEM	0	-1	C[C@@H](O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C	C[C@@H](O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol11264	CC(O)C1CC(CC(=O)O)C1(C)C
13.2	IUPAC digitized pKa	0	-1	CCCC[C@H](C(C)=O)C(=O)OCC	[CH2-]C(=O)[C@@H](CCCC)C(=O)OCC,CCCC[C-](C(C)=O)C(=O)OCC	mol11265	CCCCC(C(C)=O)C(=O)OCC
3.8	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
4.34	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
3.72	IUPAC digitized pKa	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
3.87	OCHEM	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
3.86999988555908	QSARToolbox	0	-1	CCOC(=O)[C@@](CC)(C(=O)O)C(C)C	CCOC(=O)[C@@](CC)(C(=O)[O-])C(C)C	mol11266	CCOC(=O)C(CC)(C(=O)O)C(C)C
4.4	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)[O-]	mol11267	O=C(O)CCCCCCCCC(=O)O
5.22	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.58	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)[O-]	mol11267	O=C(O)CCCCCCCCC(=O)O
5.54	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.6	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)[O-]	mol11267	O=C(O)CCCCCCCCC(=O)O
5.6	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
5.59000015258789	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
5.59999990463257	QSARToolbox	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
4.5	AttenGpKa training set	0	-1	O=C(O)CCCCCCCCC(=O)O	O=C([O-])CCCCCCCCC(=O)O	mol11267	O=C(O)CCCCCCCCC(=O)O
3.61	IUPAC digitized pKa	0	-1	CC(C)(C)C(C)(CC(=O)O)CC(=O)O	CC(C)(C)C(C)(CC(=O)[O-])CC(=O)O	mol11268	CC(C)(C)C(C)(CC(=O)O)CC(=O)O
7.49	IUPAC digitized pKa	-1	-2	CC(C)(C)C(C)(CC(=O)[O-])CC(=O)O	CC(C)(C)C(C)(CC(=O)[O-])CC(=O)[O-]	mol11268	CC(C)(C)C(C)(CC(=O)O)CC(=O)O
2.15	IUPAC digitized pKa	0	-1	CCC(CC)C(CC)(C(=O)O)C(=O)O	CCC(CC)C(CC)(C(=O)[O-])C(=O)O	mol11269	CCC(CC)C(CC)(C(=O)O)C(=O)O
7.31	IUPAC digitized pKa	-1	-2	CCC(CC)C(CC)(C(=O)[O-])C(=O)O	CCC(CC)C(CC)(C(=O)[O-])C(=O)[O-]	mol11269	CCC(CC)C(CC)(C(=O)O)C(=O)O
3.7	IUPAC digitized pKa	0	-1	CC[C@](C)(O[C@@](C)(CC)C(=O)O)C(=O)O	CC[C@](C)(O[C@@](C)(CC)C(=O)O)C(=O)[O-]	mol11270	CCC(C)(OC(C)(CC)C(=O)O)C(=O)O
5.41	IUPAC digitized pKa	-1	-2	CC[C@](C)(O[C@@](C)(CC)C(=O)O)C(=O)[O-]	CC[C@](C)(O[C@@](C)(CC)C(=O)[O-])C(=O)[O-]	mol11270	CCC(C)(OC(C)(CC)C(=O)O)C(=O)O
2.77	IUPAC digitized pKa	0	-1	CCCCCCCC(O)(C(=O)O)C(=O)O	CCCCCCCC(O)(C(=O)[O-])C(=O)O	mol11271	CCCCCCCC(O)(C(=O)O)C(=O)O
4.7	IUPAC digitized pKa	-1	-2	CCCCCCCC(O)(C(=O)[O-])C(=O)O	CCCCCCCC(O)(C(=O)[O-])C(=O)[O-]	mol11271	CCCCCCCC(O)(C(=O)O)C(=O)O
1.8	IUPAC digitized pKa	0	-1	O=C(O)c1nc2ccccc2nc1C(=O)O,O=C([O-])c1nc2ccccc2[nH+]c1C(=O)O,O=C(O)c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1[nH+]c2ccccc2[nH+]c1C(=O)[O-]	O=C([O-])c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1nc2ccccc2nc1C(=O)O	mol11273	O=C(O)c1nc2ccccc2nc1C(=O)O
3.31	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1nc2ccccc2nc1C(=O)O	O=C([O-])c1nc2ccccc2nc1C(=O)[O-]	mol11273	O=C(O)c1nc2ccccc2nc1C(=O)O
1.62	IUPAC digitized pKa	0	-1	O=C(O)c1nc2ccccc2nc1C(=O)O,O=C([O-])c1nc2ccccc2[nH+]c1C(=O)O,O=C(O)c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1[nH+]c2ccccc2[nH+]c1C(=O)[O-]	O=C([O-])c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1nc2ccccc2nc1C(=O)O	mol11273	O=C(O)c1nc2ccccc2nc1C(=O)O
3.64	IUPAC digitized pKa	-1	-2	O=C([O-])c1nc2ccccc2[nH+]c1C(=O)[O-],O=C([O-])c1nc2ccccc2nc1C(=O)O	O=C([O-])c1nc2ccccc2nc1C(=O)[O-]	mol11273	O=C(O)c1nc2ccccc2nc1C(=O)O
8.4	IUPAC digitized pKa	0	-1	Oc1cc(Cl)cc2ccccc12	[O-]c1cc(Cl)cc2ccccc12	mol11274	Oc1cc(Cl)cc2ccccc12
8.39999961853027	QSARToolbox	0	-1	Oc1cc(Cl)cc2ccccc12	[O-]c1cc(Cl)cc2ccccc12	mol11274	Oc1cc(Cl)cc2ccccc12
8.86	IUPAC digitized pKa	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.64	Datawarrior	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.6400003	OCHEM	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.85999965667725	QSARToolbox	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.64000034332275	QSARToolbox	0	-1	Oc1ccc(Cl)c2ccccc12	[O-]c1ccc(Cl)c2ccccc12	mol11275	Oc1ccc(Cl)c2ccccc12
8.82	IUPAC digitized pKa	0	-1	Oc1cc(Cl)c2ccccc2c1	[O-]c1cc(Cl)c2ccccc2c1	mol11276	Oc1cc(Cl)c2ccccc2c1
8.81999969482422	QSARToolbox	0	-1	Oc1cc(Cl)c2ccccc2c1	[O-]c1cc(Cl)c2ccccc2c1	mol11276	Oc1cc(Cl)c2ccccc2c1
8.34	IUPAC digitized pKa	0	-1	Oc1cc(Br)cc2ccccc12	[O-]c1cc(Br)cc2ccccc12	mol11277	Oc1cc(Br)cc2ccccc12
8.34000015258789	QSARToolbox	0	-1	Oc1cc(Br)cc2ccccc12	[O-]c1cc(Br)cc2ccccc12	mol11277	Oc1cc(Br)cc2ccccc12
8.72	IUPAC digitized pKa	0	-1	Oc1ccc(Br)c2ccccc12	[O-]c1ccc(Br)c2ccccc12	mol11278	Oc1ccc(Br)c2ccccc12
8.72000026702881	QSARToolbox	0	-1	Oc1ccc(Br)c2ccccc12	[O-]c1ccc(Br)c2ccccc12	mol11278	Oc1ccc(Br)c2ccccc12
8.74	IUPAC digitized pKa	0	-1	Oc1cc(Br)c2ccccc2c1	[O-]c1cc(Br)c2ccccc2c1	mol11279	Oc1cc(Br)c2ccccc2c1
8.73999977111816	QSARToolbox	0	-1	Oc1cc(Br)c2ccccc2c1	[O-]c1cc(Br)c2ccccc2c1	mol11279	Oc1cc(Br)c2ccccc2c1
8.36	IUPAC digitized pKa	0	-1	Oc1cc(I)cc2ccccc12	[O-]c1cc(I)cc2ccccc12	mol11280	Oc1cc(I)cc2ccccc12
8.35999965667725	QSARToolbox	0	-1	Oc1cc(I)cc2ccccc12	[O-]c1cc(I)cc2ccccc12	mol11280	Oc1cc(I)cc2ccccc12
8.81	IUPAC digitized pKa	0	-1	Oc1cc(I)c2ccccc2c1	[O-]c1cc(I)c2ccccc2c1	mol11281	Oc1cc(I)c2ccccc2c1
8.8100004196167	QSARToolbox	0	-1	Oc1cc(I)c2ccccc2c1	[O-]c1cc(I)c2ccccc2c1	mol11281	Oc1cc(I)c2ccccc2c1
4.97	IUPAC digitized pKa	0	-1	O=C(O)c1nccc2ccccc12,O=C([O-])c1[nH+]ccc2ccccc12	O=C([O-])c1nccc2ccccc12	mol11282	O=C(O)c1nccc2ccccc12
4.9699998	OCHEM	0	-1	O=C(O)c1nccc2ccccc12,O=C([O-])c1[nH+]ccc2ccccc12	O=C([O-])c1nccc2ccccc12	mol11282	O=C(O)c1nccc2ccccc12
4.96999979019165	QSARToolbox	0	-1	O=C(O)c1nccc2ccccc12,O=C([O-])c1[nH+]ccc2ccccc12	O=C([O-])c1nccc2ccccc12	mol11282	O=C(O)c1nccc2ccccc12
7.24	IUPAC digitized pKa	0	-1	O=Nc1ccc2ccccc2c1O	O=Nc1ccc2ccccc2c1[O-]	mol11283	O=Nc1ccc2ccccc2c1O
7.38	IUPAC digitized pKa	0	-1	O=Nc1ccc2ccccc2c1O	O=Nc1ccc2ccccc2c1[O-]	mol11283	O=Nc1ccc2ccccc2c1O
7.3	OCHEM	0	-1	O=Nc1ccc2ccccc2c1O	O=Nc1ccc2ccccc2c1[O-]	mol11283	O=Nc1ccc2ccccc2c1O
8.18	IUPAC digitized pKa	0	-1	O=Nc1ccc(O)c2ccccc12	O=Nc1ccc([O-])c2ccccc12	mol11284	O=Nc1ccc(O)c2ccccc12
7.77	IUPAC digitized pKa	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
7.63	IUPAC digitized pKa	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
7.59	IUPAC digitized pKa	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
7.6	OCHEM	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
5.0	QSARToolbox	0	-1	O=Nc1c(O)ccc2ccccc12	O=Nc1c([O-])ccc2ccccc12	mol11285	O=Nc1c(O)ccc2ccccc12
6.3	IUPAC digitized pKa	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
6.35	OCHEM	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
6.3000002	OCHEM	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
6.553333333	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1ccccc1	O=C([CH-]C(=O)C(F)(F)F)c1ccccc1	mol11286	O=C(CC(=O)C(F)(F)F)c1ccccc1
5.89	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2ccccc2c1O	O=[N+]([O-])c1ccc2ccccc2c1[O-]	mol11287	O=[N+]([O-])c1ccc2ccccc2c1O
5.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2ccccc2c1O	O=[N+]([O-])c1ccc2ccccc2c1[O-]	mol11287	O=[N+]([O-])c1ccc2ccccc2c1O
7.85	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
7.86	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
7.855	OCHEM	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
7.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
7.8600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)c2ccccc2c1	O=[N+]([O-])c1cc([O-])c2ccccc2c1	mol11288	O=[N+]([O-])c1cc(O)c2ccccc2c1
5.73	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)c2ccccc12	O=[N+]([O-])c1ccc([O-])c2ccccc12	mol11289	O=[N+]([O-])c1ccc(O)c2ccccc12
5.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c2ccccc12	O=[N+]([O-])c1ccc([O-])c2ccccc12	mol11289	O=[N+]([O-])c1ccc(O)c2ccccc12
5.93	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1c(O)ccc2ccccc12	O=[N+]([O-])c1c([O-])ccc2ccccc12	mol11290	O=[N+]([O-])c1c(O)ccc2ccccc12
5.92999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1c(O)ccc2ccccc12	O=[N+]([O-])c1c([O-])ccc2ccccc12	mol11290	O=[N+]([O-])c1c(O)ccc2ccccc12
8.09	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(O)cc2ccccc12	O=[N+]([O-])c1cc([O-])cc2ccccc12	mol11291	O=[N+]([O-])c1cc(O)cc2ccccc12
8.89999961853027	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc2ccccc12	O=[N+]([O-])c1cc([O-])cc2ccccc12	mol11291	O=[N+]([O-])c1cc(O)cc2ccccc12
3.46	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)c(C=CC(=O)O)c1	N#Cc1ccc(O)c(C=CC(=O)[O-])c1,N#Cc1ccc([O-])c(C=CC(=O)O)c1	mol11292	N#Cc1ccc(O)c(C=CC(=O)O)c1
3.46000003814697	QSARToolbox	0	-1	N#Cc1ccc(O)c(C=CC(=O)O)c1	N#Cc1ccc(O)c(C=CC(=O)[O-])c1,N#Cc1ccc([O-])c(C=CC(=O)O)c1	mol11292	N#Cc1ccc(O)c(C=CC(=O)O)c1
6.1	IUPAC digitized pKa	0	-1	Cc1cc(=O)oc2cc(O)c(Cl)cc12	Cc1cc(=O)oc2cc([O-])c(Cl)cc12	mol11293	Cc1cc(=O)oc2cc(O)c(Cl)cc12
6.0999999	OCHEM	0	-1	Cc1cc(=O)oc2cc(O)c(Cl)cc12	Cc1cc(=O)oc2cc([O-])c(Cl)cc12	mol11293	Cc1cc(=O)oc2cc(O)c(Cl)cc12
2.13	IUPAC digitized pKa	0	-1	O=C(O)c1n[nH+]n(-c2ccccc2)c1C(=O)[O-],O=C([O-])c1[nH+][nH+]n(-c2ccccc2)c1C(=O)[O-],O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,O=C([O-])c1[nH+]nn(-c2ccccc2)c1C(=O)O,O=C([O-])c1n[nH+]n(-c2ccccc2)c1C(=O)O,O=C(O)c1[nH+]nn(-c2ccccc2)c1C(=O)[O-]	O=C(O)c1nnn(-c2ccccc2)c1C(=O)[O-],O=C([O-])c1[nH+]nn(-c2ccccc2)c1C(=O)[O-],O=C([O-])c1nnn(-c2ccccc2)c1C(=O)O,O=C([O-])c1n[nH+]n(-c2ccccc2)c1C(=O)[O-]	mol11294	O=C(O)c1nnn(-c2ccccc2)c1C(=O)O
4.93	IUPAC digitized pKa	-1	-2	O=C(O)c1nnn(-c2ccccc2)c1C(=O)[O-],O=C([O-])c1[nH+]nn(-c2ccccc2)c1C(=O)[O-],O=C([O-])c1nnn(-c2ccccc2)c1C(=O)O,O=C([O-])c1n[nH+]n(-c2ccccc2)c1C(=O)[O-]	O=C([O-])c1nnn(-c2ccccc2)c1C(=O)[O-]	mol11294	O=C(O)c1nnn(-c2ccccc2)c1C(=O)O
3.17	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]	O=C1c2ccccc2C(=O)N1C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11295	O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]
3.6	IUPAC digitized pKa	0	-1	O=C(O)c1ccn(-c2ccccc2)n1,O=C([O-])c1ccn(-c2ccccc2)[nH+]1	O=C([O-])c1ccn(-c2ccccc2)n1	mol11296	O=C(O)c1ccn(-c2ccccc2)n1
3.61	AttenGpKa training set	0	-1	O=C(O)c1ccn(-c2ccccc2)n1,O=C([O-])c1ccn(-c2ccccc2)[nH+]1	O=C([O-])c1ccn(-c2ccccc2)n1	mol11296	O=C(O)c1ccn(-c2ccccc2)n1
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccnn1-c1ccccc1,O=C([O-])c1cc[nH+]n1-c1ccccc1	O=C([O-])c1ccnn1-c1ccccc1	mol11298	O=C(O)c1ccnn1-c1ccccc1
2.73	AttenGpKa training set	0	-1	O=C(O)c1ccnn1-c1ccccc1,O=C([O-])c1cc[nH+]n1-c1ccccc1	O=C([O-])c1ccnn1-c1ccccc1	mol11298	O=C(O)c1ccnn1-c1ccccc1
9.86	IUPAC digitized pKa	0	-1	[O-]N=C(C(=[NH+]O)c1ccco1)c1ccco1,ON=C(C(=NO)c1ccco1)c1ccco1	[O-]N=C(C(=NO)c1ccco1)c1ccco1	mol11301	ON=C(C(=NO)c1ccco1)c1ccco1
11.53	IUPAC digitized pKa	-1	-2	[O-]N=C(C(=NO)c1ccco1)c1ccco1	[O-]N=C(C(=N[O-])c1ccco1)c1ccco1	mol11301	ON=C(C(=NO)c1ccco1)c1ccco1
9.84	IUPAC digitized pKa	0	-1	[O-]N=C(C(=[NH+]O)c1ccco1)c1ccco1,ON=C(C(=NO)c1ccco1)c1ccco1	[O-]N=C(C(=NO)c1ccco1)c1ccco1	mol11301	ON=C(C(=NO)c1ccco1)c1ccco1
11.25	IUPAC digitized pKa	-1	-2	[O-]N=C(C(=NO)c1ccco1)c1ccco1	[O-]N=C(C(=N[O-])c1ccco1)c1ccco1	mol11301	ON=C(C(=NO)c1ccco1)c1ccco1
11.38	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1c(O)ccc2ccccc12,O=S(=O)(O)c1c([O-])ccc2ccccc12	O=S(=O)([O-])c1c([O-])ccc2ccccc12	mol11302	O=S(=O)(O)c1c(O)ccc2ccccc12
10.960000038147	QSARToolbox	-1	-2	O=S(=O)([O-])c1c(O)ccc2ccccc12,O=S(=O)(O)c1c([O-])ccc2ccccc12	O=S(=O)([O-])c1c([O-])ccc2ccccc12	mol11302	O=S(=O)(O)c1c(O)ccc2ccccc12
8.32	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.47	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.0	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.01000022888184	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.03999996185303	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.34000015258789	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
8.4	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(O)c2ccccc12,O=S(=O)(O)c1ccc([O-])c2ccccc12	O=S(=O)([O-])c1ccc([O-])c2ccccc12	mol11303	O=S(=O)(O)c1ccc(O)c2ccccc12
9.11	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cccc2c([O-])cccc12,O=S(=O)([O-])c1cccc2c(O)cccc12	O=S(=O)([O-])c1cccc2c([O-])cccc12	mol11304	O=S(=O)(O)c1cccc2c(O)cccc12
9.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2c([O-])cccc12,O=S(=O)([O-])c1cccc2c(O)cccc12	O=S(=O)([O-])c1cccc2c([O-])cccc12	mol11304	O=S(=O)(O)c1cccc2c(O)cccc12
9.48	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cccc2ccc([O-])cc12,O=S(=O)([O-])c1cccc2ccc(O)cc12	O=S(=O)([O-])c1cccc2ccc([O-])cc12	mol11305	O=S(=O)(O)c1cccc2ccc(O)cc12
9.28999996185303	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2ccc([O-])cc12,O=S(=O)([O-])c1cccc2ccc(O)cc12	O=S(=O)([O-])c1cccc2ccc([O-])cc12	mol11305	O=S(=O)(O)c1cccc2ccc(O)cc12
13.02	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cccc2cccc([O-])c12,O=S(=O)([O-])c1cccc2cccc(O)c12	O=S(=O)([O-])c1cccc2cccc([O-])c12	mol11306	O=S(=O)(O)c1cccc2cccc(O)c12
9.47	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2ccccc2c1[O-],O=S(=O)([O-])c1ccc2ccccc2c1O	O=S(=O)([O-])c1ccc2ccccc2c1[O-]	mol11307	O=S(=O)(O)c1ccc2ccccc2c1O
8.5	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(O)c2ccccc2c1,O=S(=O)(O)c1cc([O-])c2ccccc2c1	O=S(=O)([O-])c1cc([O-])c2ccccc2c1	mol11308	O=S(=O)(O)c1cc(O)c2ccccc2c1
8.19999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2ccccc2c1,O=S(=O)(O)c1cc([O-])c2ccccc2c1	O=S(=O)([O-])c1cc([O-])c2ccccc2c1	mol11308	O=S(=O)(O)c1cc(O)c2ccccc2c1
8.69999980926514	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2ccccc2c1,O=S(=O)(O)c1cc([O-])c2ccccc2c1	O=S(=O)([O-])c1cc([O-])c2ccccc2c1	mol11308	O=S(=O)(O)c1cc(O)c2ccccc2c1
9.13	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
9.14	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
8.9	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
9.10000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
8.89999961853027	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
9.0	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	O=S(=O)([O-])c1ccc2cc([O-])ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
1.48000001907349	QSARToolbox	0	-1	O=S(=O)(O)c1ccc2cc(O)ccc2c1	O=S(=O)(O)c1ccc2cc([O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(O)ccc2c1	mol11309	O=S(=O)(O)c1ccc2cc(O)ccc2c1
9.35	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2ccc(O)cc2c1,O=S(=O)(O)c1ccc2ccc([O-])cc2c1	O=S(=O)([O-])c1ccc2ccc([O-])cc2c1	mol11310	O=S(=O)(O)c1ccc2ccc(O)cc2c1
8.09	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
11.85	IUPAC digitized pKa	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.19	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
12.16	IUPAC digitized pKa	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.1	OCHEM	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.1899995803833	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
12.1300001144409	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.23999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
12.1599998474121	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
8.175	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2cc(O)c(O)cc2c1,O=S(=O)(O)c1ccc2cc([O-])c(O)cc2c1,O=S(=O)(O)c1ccc2cc(O)c([O-])cc2c1	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
11.955	AttenGpKa training set	-2	-3	O=S(=O)(O)c1ccc2cc([O-])c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc(O)c([O-])cc2c1,O=S(=O)([O-])c1ccc2cc([O-])c(O)cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c([O-])cc2c1	mol11311	O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1
5.12	IUPAC digitized pKa	0	-1	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c21	mol11312	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21
4.98	IUPAC digitized pKa	0	-1	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c21	mol11312	O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21
8.7	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])cc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc([O-])ccc2c1	mol11313	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
8.99	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])cc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc([O-])ccc2c1	mol11313	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
9.0	OCHEM	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])cc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc([O-])ccc2c1	mol11313	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
8.60999965667725	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])cc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc([O-])ccc2c1	mol11313	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1
8.7	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc([O-])cc2c(S(=O)(=O)O)cccc12,O=S(=O)([O-])c1cc(O)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cc([O-])cc12	O=S(=O)([O-])c1cc([O-])cc2c(S(=O)(=O)[O-])cccc12	mol11314	O=S(=O)(O)c1cc(O)cc2c(S(=O)(=O)O)cccc12
10.5	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc(O)c2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)ccc([O-])c12,O=S(=O)([O-])c1ccc([O-])c2c(S(=O)(=O)O)cccc12	O=S(=O)([O-])c1ccc([O-])c2c(S(=O)(=O)[O-])cccc12	mol11315	O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12
7.6	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c2cc(S(=O)(=O)O)ccc12,O=S(=O)([O-])c1ccc2c(S(=O)(=O)O)ccc([O-])c2c1,O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])ccc(O)c2c1	O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])ccc([O-])c2c1	mol11316	O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1
9.62	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2cc1[O-],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1	mol11317	O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
9.52	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2cc1[O-],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1	mol11317	O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
9.23	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2cc1[O-],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1	mol11317	O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
9.3	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2cc1[O-],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1	mol11317	O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
9.6	OCHEM	-2	-3	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2cc1[O-],O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2cc([O-])c(S(=O)(=O)[O-])cc2c1	mol11317	O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1
8.64	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol11318	O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1
8.1	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol11318	O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1
12.99	IUPAC digitized pKa	0	-1	CC(=O)c1c[nH]c2ccccc12	CC(=O)c1c[n-]c2ccccc12	mol11320	CC(=O)c1c[nH]c2ccccc12
12.47	IUPAC digitized pKa	0	-1	Cc1[nH]c2ccccc2c1C=O	Cc1[n-]c2ccccc2c1C=O	mol11321	Cc1[nH]c2ccccc2c1C=O
4.08	IUPAC digitized pKa	1	0	[NH3+]c1cc(O)c2ccccc2c1	[NH3+]c1cc([O-])c2ccccc2c1,Nc1cc(O)c2ccccc2c1	mol11322	Nc1cc(O)c2ccccc2c1
9.36	IUPAC digitized pKa	0	-1	[NH3+]c1cc([O-])c2ccccc2c1,Nc1cc(O)c2ccccc2c1	Nc1cc([O-])c2ccccc2c1	mol11322	Nc1cc(O)c2ccccc2c1
5.61	IUPAC digitized pKa	1	0	Cc1[nH+]c2ccccc2cc1O	Cc1nc2ccccc2cc1O,Cc1[nH+]c2ccccc2cc1[O-]	mol11323	Cc1nc2ccccc2cc1O
10.16	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2cc1O,Cc1[nH+]c2ccccc2cc1[O-]	Cc1nc2ccccc2cc1[O-]	mol11323	Cc1nc2ccccc2cc1O
3.8	IUPAC digitized pKa	1	0	c1coc(CNc2[nH+]cnc3nc[nH]c23)c1,c1coc(CNc2ncnc3[nH+]c[nH]c23)c1,c1coc(C[NH2+]c2ncnc3nc[nH]c23)c1,c1coc(CNc2nc[nH+]c3nc[nH]c23)c1	c1coc(CNc2ncnc3nc[nH]c23)c1	mol11324	c1coc(CNc2ncnc3nc[nH]c23)c1
10.0	IUPAC digitized pKa	0	-1	c1coc(CNc2ncnc3nc[nH]c23)c1	c1coc(CNc2ncnc3nc[n-]c23)c1	mol11324	c1coc(CNc2ncnc3nc[nH]c23)c1
4.54	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.36	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
16.9	IUPAC digitized pKa	-1	-2	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	O=C([O-])Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.39	Datawarrior	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.75	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.3899999	OCHEM	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.53999996185303	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
5.09999990463257	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.25	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.17999982833862	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
3.75	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.84	AttenGpKa training set	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12,O=C(O)Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.73	IUPAC digitized pKa	0	-1	Cc1c(-c2ccccc2)[nH]oc1=O	Cc1c(-c2ccccc2)[n-]oc1=O	mol11325	Cc1c(-c2ccccc2)[nH]oc1=O
6.7	IUPAC digitized pKa	0	-1	CC1=NOC(=O)C1=NNc1ccccc1	CC1=NOC(=O)C1=N[N-]c1ccccc1	mol11327	CC1=NOC(=O)C1=NNc1ccccc1
7.43	IUPAC digitized pKa	0	-1	O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1	O=c1[n-]c(=O)c(Cc2ccccc2)n[nH]1,O=c1[n-]nc(Cc2ccccc2)c(=O)[nH]1	mol11328	O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1
3.73	IUPAC digitized pKa	0	-1	Cc1c(C(=O)O)nnn1-c1ccccc1,Cc1c(C(=O)[O-])[nH+]nn1-c1ccccc1,Cc1c(C(=O)[O-])n[nH+]n1-c1ccccc1	Cc1c(C(=O)[O-])nnn1-c1ccccc1	mol11329	Cc1c(C(=O)O)nnn1-c1ccccc1
4.51	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1	O=C([O-])[C@@H]1C[C@H]1c1cccc(Cl)c1	mol11330	O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1
4.53	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1	O=C([O-])[C@@H]1C[C@H]1c1ccc(Cl)cc1	mol11331	O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1
4.41	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1	O=C([O-])[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1	mol11333	O=C(O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1
4.45	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1	mol11334	O=C(O)[C@@H]1C[C@H]1c1ccc([N+](=O)[O-])cc1
3.63	IUPAC digitized pKa	0	-1	NC(=O)c1ccc(O)c(/C=C\C(=O)O)c1	NC(=O)c1ccc([O-])c(/C=C\C(=O)O)c1,NC(=O)c1ccc(O)c(/C=C\C(=O)[O-])c1	mol11335	NC(=O)c1ccc(O)c(/C=C\C(=O)O)c1
8.59	IUPAC digitized pKa	0	-1	O=C1CCCc2c([N+](=O)[O-])ccc(O)c21	O=C1CCCc2c([N+](=O)[O-])ccc([O-])c21	mol11336	O=C1CCCc2c([N+](=O)[O-])ccc(O)c21
8.41	IUPAC digitized pKa	0	-1	O=C1CCCc2c([N+](=O)[O-])ccc(O)c21	O=C1CCCc2c([N+](=O)[O-])ccc([O-])c21	mol11336	O=C1CCCc2c([N+](=O)[O-])ccc(O)c21
7.95	IUPAC digitized pKa	0	-1	O=C1CCCc2ccc([N+](=O)[O-])c(O)c21	O=C1CCCc2ccc([N+](=O)[O-])c([O-])c21	mol11337	O=C1CCCc2ccc([N+](=O)[O-])c(O)c21
7.77	IUPAC digitized pKa	0	-1	O=C1CCCc2ccc([N+](=O)[O-])c(O)c21	O=C1CCCc2ccc([N+](=O)[O-])c([O-])c21	mol11337	O=C1CCCc2ccc([N+](=O)[O-])c(O)c21
0.97	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1cccc2ccccc12	O=P([O-])(O)Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
5.85	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1cccc2ccccc12	O=P([O-])([O-])Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
0.97000002861023	QSARToolbox	0	-1	O=P(O)(O)Oc1cccc2ccccc12	O=P([O-])(O)Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
5.84999990463257	QSARToolbox	-1	-2	O=P([O-])(O)Oc1cccc2ccccc12	O=P([O-])([O-])Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
1.125	AttenGpKa training set	0	-1	O=P(O)(O)Oc1cccc2ccccc12	O=P([O-])(O)Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
5.84	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1cccc2ccccc12	O=P([O-])([O-])Oc1cccc2ccccc12	mol11338	O=P(O)(O)Oc1cccc2ccccc12
1.25	IUPAC digitized pKa	0	-1	O=P(O)(O)Oc1ccc2ccccc2c1	O=P([O-])(O)Oc1ccc2ccccc2c1	mol11339	O=P(O)(O)Oc1ccc2ccccc2c1
5.83	IUPAC digitized pKa	-1	-2	O=P([O-])(O)Oc1ccc2ccccc2c1	O=P([O-])([O-])Oc1ccc2ccccc2c1	mol11339	O=P(O)(O)Oc1ccc2ccccc2c1
1.27999997138977	QSARToolbox	0	-1	O=P(O)(O)Oc1ccc2ccccc2c1	O=P([O-])(O)Oc1ccc2ccccc2c1	mol11339	O=P(O)(O)Oc1ccc2ccccc2c1
3.51	IUPAC digitized pKa	0	-1	O=C(O)C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1	O=C(O)C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1,O=C([O-])C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1	mol11340	O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
5.08	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1,O=C([O-])C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1	O=C([O-])C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11340	O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
7.16	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccccc2)n1	mol11341	CC1=NN(c2ccccc2)C(=O)C1
6.9	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccccc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccccc2)n1	mol11341	CC1=NN(c2ccccc2)C(=O)C1
8.7	IUPAC digitized pKa	0	-1	CC1=NNC(=O)C1=NNc1ccccc1	CC1=NNC(=O)C1=N[N-]c1ccccc1,CC1=N[N-]C(=O)C1=NNc1ccccc1	mol11342	CC1=NNC(=O)C1=NNc1ccccc1
9.58	IUPAC digitized pKa	0	-1	O=C(Cc1c[nH]c2ccccc12)NO	O=C(Cc1c[n-]c2ccccc12)NO,O=C(Cc1c[nH]c2ccccc12)N[O-]	mol11349	O=C(Cc1c[nH]c2ccccc12)NO
9.5	QSARToolbox	0	-1	O=C(Cc1c[nH]c2ccccc12)NO	O=C(Cc1c[n-]c2ccccc12)NO,O=C(Cc1c[nH]c2ccccc12)N[O-]	mol11349	O=C(Cc1c[nH]c2ccccc12)NO
5.74	IUPAC digitized pKa	0	-1	CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O	CCOC(=O)c1nc2c(C)nc[n-]c-2nc1=O	mol11351	CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O
2.98	IUPAC digitized pKa	0	-1	O=C(O)CS[C@@H](C(=O)O)c1ccccc1	O=C(O)CS[C@@H](C(=O)[O-])c1ccccc1,O=C([O-])CS[C@@H](C(=O)O)c1ccccc1	mol11352	O=C(O)CSC(C(=O)O)c1ccccc1
4.65	IUPAC digitized pKa	-1	-2	O=C(O)CS[C@@H](C(=O)[O-])c1ccccc1,O=C([O-])CS[C@@H](C(=O)O)c1ccccc1	O=C([O-])CS[C@@H](C(=O)[O-])c1ccccc1	mol11352	O=C(O)CSC(C(=O)O)c1ccccc1
4.41	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([CH-]CC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.61	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([CH-]CC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.45	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([CH-]CC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.29	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([CH-]CC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.14	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([CH-]CC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
2.82	IUPAC digitized pKa	0	-1	Cn1c(=O)c2[nH+]c(C(=O)[O-])c(=O)n(C)c2n(C)c1=O,Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)[O-])c(=O)n(C)c2n(C)c1=O	mol11354	Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O
2.5	IUPAC digitized pKa	0	-1	COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C,COc1[nH+]c2c(nc1C(=O)[O-])c(=O)n(C)c(=O)n2C,COc1nc2c([nH+]c1C(=O)[O-])c(=O)n(C)c(=O)n2C	COc1nc2c(nc1C(=O)[O-])c(=O)n(C)c(=O)n2C	mol11355	COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C
10.68	IUPAC digitized pKa	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
9.94	Datawarrior	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
9.9399996	OCHEM	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
10.46	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1	CC(=O)[CH-]C(=O)Nc1ccccc1,[CH2-]C(=O)CC(=O)Nc1ccccc1,CC(=O)CC(=O)[N-]c1ccccc1	mol11356	CC(=O)CC(=O)Nc1ccccc1
4.18	IUPAC digitized pKa	0	-1	COc1cc(NC(C)=O)ccc1C(=O)O	COc1cc(NC(C)=O)ccc1C(=O)[O-]	mol11365	COc1cc(NC(C)=O)ccc1C(=O)O
5.12	IUPAC digitized pKa	1	0	COC(=O)C(C(=O)OC)[n+]1ccccc1	COC(=O)[C-](C(=O)OC)[n+]1ccccc1	mol11366	COC(=O)[C-](C(=O)OC)[n+]1ccccc1
3.6	IUPAC digitized pKa	0	-1	O=C(O)C[As](CC(=O)O)c1ccccc1	O=C([O-])C[As](CC(=O)O)c1ccccc1	mol11368	O=C(O)C[As](CC(=O)O)c1ccccc1
5.03	IUPAC digitized pKa	-1	-2	O=C([O-])C[As](CC(=O)O)c1ccccc1	O=C([O-])C[As](CC(=O)[O-])c1ccccc1	mol11368	O=C(O)C[As](CC(=O)O)c1ccccc1
3.61	IUPAC digitized pKa	0	-1	O=C(O)C[As](CC(=O)O)c1ccccc1	O=C([O-])C[As](CC(=O)O)c1ccccc1	mol11368	O=C(O)C[As](CC(=O)O)c1ccccc1
4.93	IUPAC digitized pKa	-1	-2	O=C([O-])C[As](CC(=O)O)c1ccccc1	O=C([O-])C[As](CC(=O)[O-])c1ccccc1	mol11368	O=C(O)C[As](CC(=O)O)c1ccccc1
2.98	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)c1ccccc1O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1O,O=C(O)C[NH+](CC(=O)O)c1ccccc1[O-]	O=C([O-])CN(CC(=O)O)c1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1O,O=C(O)CN(CC(=O)O)c1ccccc1[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1[O-]	mol11369	O=C(O)CN(CC(=O)O)c1ccccc1O
5.43	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)c1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1O,O=C(O)CN(CC(=O)O)c1ccccc1[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1O,O=C([O-])CN(CC(=O)O)c1ccccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1[O-]	mol11369	O=C(O)CN(CC(=O)O)c1ccccc1O
11.08	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccccc1O,O=C([O-])CN(CC(=O)O)c1ccccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1[O-]	mol11369	O=C(O)CN(CC(=O)O)c1ccccc1O
2.0	IUPAC digitized pKa	1	0	[NH3+][C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O	[NH3+][C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)O,[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)O	mol11370	NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
3.4	IUPAC digitized pKa	0	-1	[NH3+][C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)O,[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)O	N[C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)[O-],[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(C(=O)[O-])c1)C(=O)O,N[C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)O,N[C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)O	mol11370	NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
9.3	IUPAC digitized pKa	-1	-2	N[C@H](Cc1ccc(O)c(C(=O)O)c1)C(=O)[O-],[NH3+][C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(C(=O)[O-])c1)C(=O)O,N[C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)O,N[C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)O	N[C@H](Cc1ccc([O-])c(C(=O)O)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(C(=O)[O-])c1)C(=O)[O-],[NH3+][C@H](Cc1ccc([O-])c(C(=O)[O-])c1)C(=O)[O-],N[C@H](Cc1ccc([O-])c(C(=O)[O-])c1)C(=O)O	mol11370	NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
1.59	IUPAC digitized pKa	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
3.5	QSARToolbox	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.593	AttenGpKa training set	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
7.79	IUPAC digitized pKa	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
7.81	OCHEM	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
7.62	Baltruschat ChEMBL	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
7.76999998092651	QSARToolbox	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
7.78999996185303	QSARToolbox	0	-1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)[N-]C(=O)NC1=O	mol11376	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
10.8	IUPAC digitized pKa	0	-1	CN1C[C@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[N-]C(N)=O)C(=O)C=C21	mol11377	CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21
10.8000001907349	QSARToolbox	0	-1	CN1C[C@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[N-]C(N)=O)C(=O)C=C21	mol11377	CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21
3.9	IUPAC digitized pKa	0	-1	CCOc1ccccc1[Se]CC(=O)O	CCOc1ccccc1[Se]CC(=O)[O-]	mol11378	CCOc1ccccc1[Se]CC(=O)O
3.90000009536743	QSARToolbox	0	-1	CCOc1ccccc1[Se]CC(=O)O	CCOc1ccccc1[Se]CC(=O)[O-]	mol11378	CCOc1ccccc1[Se]CC(=O)O
3.86	IUPAC digitized pKa	0	-1	CCOc1ccc([Se]CC(=O)O)cc1	CCOc1ccc([Se]CC(=O)[O-])cc1	mol11379	CCOc1ccc([Se]CC(=O)O)cc1
3.85999989509583	QSARToolbox	0	-1	CCOc1ccc([Se]CC(=O)O)cc1	CCOc1ccc([Se]CC(=O)[O-])cc1	mol11379	CCOc1ccc([Se]CC(=O)O)cc1
2.6	IUPAC digitized pKa	1	0	O=C([O-])C[NH+](CC(=O)O)Cc1cccc[nH+]1,O=C(O)C[NH+](CC(=O)O)Cc1ccccn1,O=C(O)CN(CC(=O)O)Cc1cccc[nH+]1	O=C(O)CN(CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc[nH+]1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
8.21	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccn1,O=C([O-])CN(CC(=O)O)Cc1ccccn1	O=C([O-])CN(CC(=O)[O-])Cc1ccccn1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
2.85	IUPAC digitized pKa	1	0	O=C([O-])C[NH+](CC(=O)O)Cc1cccc[nH+]1,O=C(O)C[NH+](CC(=O)O)Cc1ccccn1,O=C(O)CN(CC(=O)O)Cc1cccc[nH+]1	O=C(O)CN(CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc[nH+]1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
8.25	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccn1,O=C([O-])CN(CC(=O)O)Cc1ccccn1	O=C([O-])CN(CC(=O)[O-])Cc1ccccn1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
3.06	IUPAC digitized pKa	1	0	O=C([O-])C[NH+](CC(=O)O)Cc1cccc[nH+]1,O=C(O)C[NH+](CC(=O)O)Cc1ccccn1,O=C(O)CN(CC(=O)O)Cc1cccc[nH+]1	O=C(O)CN(CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)O)Cc1ccccn1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc[nH+]1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
8.22	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)[O-])Cc1cccc[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccn1,O=C([O-])CN(CC(=O)O)Cc1ccccn1	O=C([O-])CN(CC(=O)[O-])Cc1ccccn1	mol11380	O=C(O)CN(CC(=O)O)Cc1ccccn1
3.958	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
4.09999990463257	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
3.95799994468689	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(C)C)c([O-])c1[N+](=O)[O-]	mol11381	Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
5.4	IUPAC digitized pKa	0	-1	[O-]c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]c[n+]1[O-],[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,[O-]c1c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],[O-]c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1O	[O-]c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	mol11382	[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
8.58	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)c(Cl)c1	CC(C)(C)c1ccc([O-])c(Cl)c1	mol11383	CC(C)(C)c1ccc(O)c(Cl)c1
8.57999992370606	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(Cl)c1	CC(C)(C)c1ccc([O-])c(Cl)c1	mol11383	CC(C)(C)c1ccc(O)c(Cl)c1
9.98	IUPAC digitized pKa	0	-1	Cc1cc(O)c(C(C)C)cc1Cl	Cc1cc([O-])c(C(C)C)cc1Cl	mol11384	Cc1cc(O)c(C(C)C)cc1Cl
9.9799995	OCHEM	0	-1	Cc1cc(O)c(C(C)C)cc1Cl	Cc1cc([O-])c(C(C)C)cc1Cl	mol11384	Cc1cc(O)c(C(C)C)cc1Cl
9.97999954223633	QSARToolbox	0	-1	Cc1cc(O)c(C(C)C)cc1Cl	Cc1cc([O-])c(C(C)C)cc1Cl	mol11384	Cc1cc(O)c(C(C)C)cc1Cl
4.545	IUPAC digitized pKa	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
5.90000009536743	QSARToolbox	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
4.55	AttenGpKa training set	0	-1	N#C[C@]12CC[C@](C(=O)O)(CC1)CC2	N#C[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11385	N#CC12CCC(C(=O)O)(CC1)CC2
8.94	IUPAC digitized pKa	0	-1	CCCC(=O)N(O)c1ccccc1	CCCC(=O)N([O-])c1ccccc1	mol11386	CCCC(=O)N(O)c1ccccc1
3.75	IUPAC digitized pKa	1	0	[NH3+]CC[C@H](C(=O)O)c1ccccc1	[NH3+]CC[C@H](C(=O)[O-])c1ccccc1,NCC[C@H](C(=O)O)c1ccccc1	mol11387	NCCC(C(=O)O)c1ccccc1
10.5	IUPAC digitized pKa	0	-1	[NH3+]CC[C@H](C(=O)[O-])c1ccccc1,NCC[C@H](C(=O)O)c1ccccc1	NCC[C@H](C(=O)[O-])c1ccccc1	mol11387	NCCC(C(=O)O)c1ccccc1
4.07	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](CC(=O)O)c1ccccc1	NC[C@@H](CC(=O)O)c1ccccc1,[NH3+]C[C@@H](CC(=O)[O-])c1ccccc1	mol11388	NCC(CC(=O)O)c1ccccc1
9.95	IUPAC digitized pKa	0	-1	NC[C@@H](CC(=O)O)c1ccccc1,[NH3+]C[C@@H](CC(=O)[O-])c1ccccc1	NC[C@@H](CC(=O)[O-])c1ccccc1	mol11388	NCC(CC(=O)O)c1ccccc1
4.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)O)c1ccccc1	N[C@@H](CCC(=O)O)c1ccccc1,[NH3+][C@@H](CCC(=O)[O-])c1ccccc1	mol11389	NC(CCC(=O)O)c1ccccc1
9.41	IUPAC digitized pKa	0	-1	N[C@@H](CCC(=O)O)c1ccccc1,[NH3+][C@@H](CCC(=O)[O-])c1ccccc1	N[C@@H](CCC(=O)[O-])c1ccccc1	mol11389	NC(CCC(=O)O)c1ccccc1
8.34	IUPAC digitized pKa	0	-1	CCc1cc(O)cc(CC)c1N=O	CCc1cc([O-])cc(CC)c1N=O	mol11390	CCc1cc(O)cc(CC)c1N=O
4.22	IUPAC digitized pKa	1	0	[NH3+]Cc1ccccc1CCC(=O)O	NCc1ccccc1CCC(=O)O,[NH3+]Cc1ccccc1CCC(=O)[O-]	mol11391	NCc1ccccc1CCC(=O)O
4.28	IUPAC digitized pKa	1	0	[NH3+]Cc1ccc(CCC(=O)O)cc1	[NH3+]Cc1ccc(CCC(=O)[O-])cc1,NCc1ccc(CCC(=O)O)cc1	mol11392	NCc1ccc(CCC(=O)O)cc1
7.73	IUPAC digitized pKa	0	-1	CCc1cc([N+](=O)[O-])cc(CC)c1O	CCc1cc([N+](=O)[O-])cc(CC)c1[O-]	mol11393	CCc1cc([N+](=O)[O-])cc(CC)c1O
7.73000001907349	QSARToolbox	0	-1	CCc1cc([N+](=O)[O-])cc(CC)c1O	CCc1cc([N+](=O)[O-])cc(CC)c1[O-]	mol11393	CCc1cc([N+](=O)[O-])cc(CC)c1O
2.82	IUPAC digitized pKa	0	-1	C[C@H](Cc1ccccc1)NC(=S)S	C[C@H](Cc1ccccc1)NC(=S)[S-]	mol11394	CC(Cc1ccccc1)NC(=S)S
2.23	IUPAC digitized pKa	0	-1	O=[S@](O)CCCCc1ccccc1	O=[S@]([O-])CCCCc1ccccc1	mol11395	O=S(O)CCCCc1ccccc1
2.23000001907349	QSARToolbox	0	-1	O=[S@](O)CCCCc1ccccc1	O=[S@]([O-])CCCCc1ccccc1	mol11395	O=S(O)CCCCc1ccccc1
4.089	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.24	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.14	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.121	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.054	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.032	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
3.996	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.2399998	OCHEM	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.23999977111816	QSARToolbox	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.165	AttenGpKa training set	0	-1	C[Si](C)(C)c1cccc(C(=O)O)c1	C[Si](C)(C)c1cccc(C(=O)[O-])c1	mol11396	C[Si](C)(C)c1cccc(C(=O)O)c1
4.198	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.27	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.269	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.229	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.15	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.118	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.086	IUPAC digitized pKa	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	C[Si](C)(C)c1ccc(C(=O)O)cc1	C[Si](C)(C)c1ccc(C(=O)[O-])cc1	mol11397	C[Si](C)(C)c1ccc(C(=O)O)cc1
7.91	IUPAC digitized pKa	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.01	OCHEM	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.73	Baltruschat ChEMBL	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.98999977111816	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
12.5200004577637	QSARToolbox	2	1	C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+],C=CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]	C=CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+],C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.54	AttenGpKa training set	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
2.99	IUPAC digitized pKa	2	1	CC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=[OH+])NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+]	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol11399	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.11	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],CC(=O)NCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol11399	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.65	IUPAC digitized pKa	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.8	Baltruschat ChEMBL	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.78999996185303	QSARToolbox	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.5	QSARToolbox	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.72	AttenGpKa training set	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol11400	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
9.68	IUPAC digitized pKa	0	-1	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O	mol11401	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
9.75	IUPAC digitized pKa	0	-1	Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]c1=O	mol11402	Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
2.89	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
3.54	IUPAC digitized pKa	-2	-3	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
3.96	IUPAC digitized pKa	-2	-3	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
3.24	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O	O=C([O-])CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
3.56	IUPAC digitized pKa	-2	-3	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
3.99	IUPAC digitized pKa	-2	-3	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
4.93	IUPAC digitized pKa	-2	-3	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)O)SCC(=O)O,O=C([O-])CSC(SCC(=O)O)C(SCC(=O)[O-])SCC(=O)O	O=C([O-])CSC(SCC(=O)[O-])C(SCC(=O)[O-])SCC(=O)O	mol11403	O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O
8.75	IUPAC digitized pKa	1	0	C[NH+](C)CCc1ccccc1O	CN(C)CCc1ccccc1O,C[NH+](C)CCc1ccccc1[O-]	mol11404	CN(C)CCc1ccccc1O
9.24	IUPAC digitized pKa	0	-1	CN(C)CCc1cccc(O)c1,C[NH+](C)CCc1cccc([O-])c1	CN(C)CCc1cccc([O-])c1	mol11405	CN(C)CCc1cccc(O)c1
9.2399998	OCHEM	0	-1	CN(C)CCc1cccc(O)c1,C[NH+](C)CCc1cccc([O-])c1	CN(C)CCc1cccc([O-])c1	mol11405	CN(C)CCc1cccc(O)c1
9.23999977111816	QSARToolbox	0	-1	CN(C)CCc1cccc(O)c1,C[NH+](C)CCc1cccc([O-])c1	CN(C)CCc1cccc([O-])c1	mol11405	CN(C)CCc1cccc(O)c1
8.7	IUPAC digitized pKa	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
11.22	Datawarrior	0	-1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	Cc1ccc([O-])c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.68	Datawarrior	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.6800003	OCHEM	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.69999980926514	QSARToolbox	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.64999961853027	QSARToolbox	1	0	Cc1ccc(O)c(C[NH+](C)C)c1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
11.49	AttenGpKa training set	0	-1	Cc1ccc([O-])c(C[NH+](C)C)c1,Cc1ccc(O)c(CN(C)C)c1	Cc1ccc([O-])c(CN(C)C)c1	mol11406	Cc1ccc(O)c(CN(C)C)c1
8.3	IUPAC digitized pKa	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
11.1	Datawarrior	0	-1	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	Cc1cccc(CN(C)C)c1[O-]	mol11407	Cc1cccc(CN(C)C)c1O
8.18	Datawarrior	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.1800003	OCHEM	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.30000019073486	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
11.1000003814697	QSARToolbox	0	-1	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	Cc1cccc(CN(C)C)c1[O-]	mol11407	Cc1cccc(CN(C)C)c1O
8.06999969482422	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
12.79	IUPAC digitized pKa	0	-1	CCCN([O-])[NH+]=Nc1ccc(C)cc1,CCCN([O-])N=[NH+]c1ccc(C)cc1,CCCN(O)N=Nc1ccc(C)cc1	CCCN([O-])N=Nc1ccc(C)cc1	mol11408	CCCN(O)N=Nc1ccc(C)cc1
4.96	IUPAC digitized pKa	1	0	CC(C)(O)CCNc1[nH+]cnc2nc[nH]c12,CC(C)(O)CC[NH2+]c1ncnc2nc[nH]c12,CC(C)(O)CCNc1nc[nH+]c2nc[nH]c12,CC(C)(O)CCNc1ncnc2[nH+]c[nH]c12	CC(C)(O)CCNc1ncnc2nc[nH]c12	mol11409	CC(C)(O)CCNc1ncnc2nc[nH]c12
8.62	IUPAC digitized pKa	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
11.48	Datawarrior	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.7	Datawarrior	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.6999998	OCHEM	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.61999988555908	QSARToolbox	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
11.46	AttenGpKa training set	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.71	AttenGpKa training set	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.42	IUPAC digitized pKa	1	0	COc1cccc(C[NH+](C)C)c1O	COc1cccc(CN(C)C)c1O,COc1cccc(C[NH+](C)C)c1[O-]	mol11411	COc1cccc(CN(C)C)c1O
8.4200001	OCHEM	1	0	COc1cccc(C[NH+](C)C)c1O	COc1cccc(CN(C)C)c1O,COc1cccc(C[NH+](C)C)c1[O-]	mol11411	COc1cccc(CN(C)C)c1O
8.42000007629395	QSARToolbox	1	0	COc1cccc(C[NH+](C)C)c1O	COc1cccc(CN(C)C)c1O,COc1cccc(C[NH+](C)C)c1[O-]	mol11411	COc1cccc(CN(C)C)c1O
3.18	IUPAC digitized pKa	1	0	[NH3+]c1c(C(=O)[O-])[nH+]cn1C1CCCCC1,Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
6.94	IUPAC digitized pKa	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
3.17	IUPAC digitized pKa	1	0	[NH3+]c1c(C(=O)[O-])[nH+]cn1C1CCCCC1,Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
7.29	IUPAC digitized pKa	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
3.133333333	AttenGpKa training set	1	0	[NH3+]c1c(C(=O)[O-])[nH+]cn1C1CCCCC1,Nc1c(C(=O)O)[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)O)ncn1C1CCCCC1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
6.983333333	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1C1CCCCC1,Nc1c(C(=O)[O-])[nH+]cn1C1CCCCC1,[NH3+]c1c(C(=O)[O-])ncn1C1CCCCC1	Nc1c(C(=O)[O-])ncn1C1CCCCC1	mol11412	Nc1c(C(=O)O)ncn1C1CCCCC1
1.61	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCC1,O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCC1	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCC1	mol11413	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1
2.56	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)O)CCCC1,O=C(O)C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1	O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCC1,O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCC1	mol11413	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1
11.69	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCC1	O=C([O-])CN(CC(=O)[O-])C1(C(=O)[O-])CCCC1	mol11413	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1
1.61000001430511	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCC1,O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCC1	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCC1	mol11413	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1
7.65	IUPAC digitized pKa	1	0	CC[C@]([NH3+])(CS)c1ccccc1	CC[C@](N)(CS)c1ccccc1,CC[C@]([NH3+])(C[S-])c1ccccc1	mol11414	CCC(N)(CS)c1ccccc1
10.15	IUPAC digitized pKa	0	-1	CC[C@](N)(CS)c1ccccc1,CC[C@]([NH3+])(C[S-])c1ccccc1	CC[C@](N)(C[S-])c1ccccc1	mol11414	CCC(N)(CS)c1ccccc1
8.0	IUPAC digitized pKa	1	0	C[C@](S)(C[NH3+])Cc1ccccc1	C[C@](S)(CN)Cc1ccccc1,C[C@]([S-])(C[NH3+])Cc1ccccc1	mol11415	CC(S)(CN)Cc1ccccc1
10.86	IUPAC digitized pKa	0	-1	C[C@](S)(CN)Cc1ccccc1,C[C@]([S-])(C[NH3+])Cc1ccccc1	C[C@]([S-])(CN)Cc1ccccc1	mol11415	CC(S)(CN)Cc1ccccc1
10.4	IUPAC digitized pKa	0	-1	CCCc1c(CC)c(=O)[nH]c(=O)n1C	CCCc1c(CC)c(=O)[n-]c(=O)n1C	mol11416	CCCc1c(CC)c(=O)[nH]c(=O)n1C
11.1	IUPAC digitized pKa	0	-1	CCCc1[nH]c(=O)n(C)c(=O)c1CC	CCCc1[n-]c(=O)n(C)c(=O)c1CC	mol11417	CCCc1[nH]c(=O)n(C)c(=O)c1CC
7.92	IUPAC digitized pKa	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
7.81	OCHEM	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
7.98000001907349	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
7.92000007629395	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
7.98	AttenGpKa training set	0	-1	CCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11418	CCCCC1(CC)C(=O)NC(=O)NC1=O
2.02	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.66	IUPAC digitized pKa	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.21	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.31	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.14	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.12	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
5.98	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
9.91	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.67	IUPAC digitized pKa	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.0	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.23	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.2	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.7	IUPAC digitized pKa	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.07	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.99	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.16	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.26	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.6	IUPAC digitized pKa	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.23999977111816	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.50999999046326	QSARToolbox	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
0.430000007152557	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.54999995231628	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.8800001144409	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
9.03999996185303	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
7.0	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.70000004768372	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.13000011444092	QSARToolbox	-1	-2	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.29	AttenGpKa training set	1	0	O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.75	AttenGpKa training set	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.416666667	AttenGpKa training set	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.115	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11419	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
3.716	IUPAC digitized pKa	1	0	C[NH+](C)[C@]12CC[C@](C(=O)O)(CC1)C2	C[NH+](C)[C@]12CC[C@](C(=O)[O-])(CC1)C2,CN(C)[C@]12CC[C@](C(=O)O)(CC1)C2	mol11420	CN(C)C12CCC(C(=O)O)(CC1)C2
7.8	IUPAC digitized pKa	0	-1	CCCCCCCc1n[nH]c(=O)[nH]c1=O	CCCCCCCc1n[n-]c(=O)[nH]c1=O,CCCCCCCc1n[nH]c(=O)[n-]c1=O	mol11421	CCCCCCCc1n[nH]c(=O)[nH]c1=O
1.62	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)C1CCCCC1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1,O=C(O)CN(CC(=O)O)C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
2.22	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1,O=C(O)CN(CC(=O)O)C1CCCCC1	O=C([O-])CN(CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
10.59	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	O=C([O-])CN(CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
2.15	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)C1CCCCC1,O=C(O)CN(CC(=O)O)C1CCCCC1	O=C([O-])CN(CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
10.81	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1	O=C([O-])CN(CC(=O)[O-])C1CCCCC1	mol11422	O=C(O)CN(CC(=O)O)C1CCCCC1
12.94	IUPAC digitized pKa	-1	-2	CCOC(=O)[N-]c1nnn(C)c1CNC(=O)OCC,CCOC(=O)[N-]Cc1c(NC(=O)OCC)nnn1C	CCOC(=O)[N-]Cc1c([N-]C(=O)OCC)nnn1C	mol11423	CCOC(=O)NCc1c(NC(=O)OCC)nnn1C
2.32	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1O	O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1O	mol11424	O=C(O)CN(CC(=O)O)C1CCCCC1O
9.57	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1O	O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1O	mol11424	O=C(O)CN(CC(=O)O)C1CCCCC1O
1.88	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)C[C@@H]1CCCCO1	O=C([O-])C[NH+](CC(=O)O)C[C@@H]1CCCCO1,O=C(O)CN(CC(=O)O)C[C@@H]1CCCCO1	mol11425	O=C(O)CN(CC(=O)O)CC1CCCCO1
9.04	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)C[C@@H]1CCCCO1,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H]1CCCCO1	O=C([O-])CN(CC(=O)[O-])C[C@@H]1CCCCO1	mol11425	O=C(O)CN(CC(=O)O)CC1CCCCO1
5.82	IUPAC digitized pKa	1	0	CCOC(=O)CCC(=O)[C@H]([NH3+])C(=O)OCC	CCOC(=O)CCC(=O)[C@H](N)C(=O)OCC	mol5297	CCOC(=O)CCC(=O)C(N)C(=O)OCC
10.4	IUPAC digitized pKa	0	-1	CCOC(=O)CCC(=O)[C@H](N)C(=O)OCC	CCOC(=O)CCC(=O)[C-](N)C(=O)OCC,CCOC(=O)C[CH-]C(=O)[C@H](N)C(=O)OCC	mol5297	CCOC(=O)CCC(=O)C(N)C(=O)OCC
5.82000017166138	QSARToolbox	1	0	CCOC(=O)CCC(=O)[C@H]([NH3+])C(=O)OCC	CCOC(=O)CCC(=O)[C@H](N)C(=O)OCC	mol5297	CCOC(=O)CCC(=O)C(N)C(=O)OCC
2.4	IUPAC digitized pKa	1	0	CC(C)(C)[C@H]1CC[NH2+][C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1,CC(C)(C)[C@H]1CCN[C@@H](C(=O)O)C1	mol11426	CC(C)(C)[C@H]1CCN[C@@H](C(=O)O)C1
10.87	IUPAC digitized pKa	0	-1	CC(C)(C)[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1,CC(C)(C)[C@H]1CCN[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CCN[C@@H](C(=O)[O-])C1	mol11426	CC(C)(C)[C@H]1CCN[C@@H](C(=O)O)C1
2.59	IUPAC digitized pKa	1	0	CC(C)(C)[C@@H]1CC[NH2+][C@@H](C(=O)O)C1	CC(C)(C)[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCN[C@@H](C(=O)O)C1	mol11427	CC(C)(C)[C@@H]1CCN[C@@H](C(=O)O)C1
10.74	IUPAC digitized pKa	0	-1	CC(C)(C)[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCN[C@@H](C(=O)O)C1	CC(C)(C)[C@@H]1CCN[C@@H](C(=O)[O-])C1	mol11427	CC(C)(C)[C@@H]1CCN[C@@H](C(=O)O)C1
2.4	IUPAC digitized pKa	0	-1	CC(C)(C)CCN(CC(=O)O)CC(=O)O,CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11428	CC(C)(C)CCN(CC(=O)O)CC(=O)O
10.24	IUPAC digitized pKa	-1	-2	CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C)CCN(CC(=O)[O-])CC(=O)O	CC(C)(C)CCN(CC(=O)[O-])CC(=O)[O-]	mol11428	CC(C)(C)CCN(CC(=O)O)CC(=O)O
2.40000009536743	QSARToolbox	0	-1	CC(C)(C)CCN(CC(=O)O)CC(=O)O,CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)O	CC(C)(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)(C)CCN(CC(=O)[O-])CC(=O)O	mol11428	CC(C)(C)CCN(CC(=O)O)CC(=O)O
2.08	IUPAC digitized pKa	1	0	CC[N+]1(CC)CCCC[C@@H]1C(=O)O	CC[N+]1(CC)CCCC[C@@H]1C(=O)[O-]	mol11429	CC[N+]1(CC)CCCCC1C(=O)O
5.55	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.48	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.36	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.24	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
3.6	OCHEM	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.45	AttenGpKa training set	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
9.66	IUPAC digitized pKa	0	-1	CCCCCCCCCC(=O)NO	CCCCCCCCCC(=O)N[O-]	mol11431	CCCCCCCCCC(=O)NO
10.8900003433228	QSARToolbox	0	-1	CCCCCCCCCC(=O)NO	CCCCCCCCCC(=O)N[O-]	mol11431	CCCCCCCCCC(=O)NO
9.26	IUPAC digitized pKa	0	-1	O=C(CCCCCCCCCO)NO	O=C(CCCCCCCCCO)N[O-]	mol11432	O=C(CCCCCCCCCO)NO
9.26000022888184	QSARToolbox	0	-1	O=C(CCCCCCCCCO)NO	O=C(CCCCCCCCCO)N[O-]	mol11432	O=C(CCCCCCCCCO)NO
9.49	IUPAC digitized pKa	0	-1	NC(=O)NCCCCCCCCC(=O)NO	NC(=O)NCCCCCCCCC(=O)N[O-]	mol11433	NC(=O)NCCCCCCCCC(=O)NO
9.46	AttenGpKa training set	0	-1	NC(=O)NCCCCCCCCC(=O)NO	NC(=O)NCCCCCCCCC(=O)N[O-]	mol11433	NC(=O)NCCCCCCCCC(=O)NO
3.58	IUPAC digitized pKa	0	-1	CCCCOP(=O)(CC(=O)O)OCCCC	CCCCOP(=O)(CC(=O)[O-])OCCCC	mol11434	CCCCOP(=O)(CC(=O)O)OCCCC
3.57999992370605	QSARToolbox	0	-1	CCCCOP(=O)(CC(=O)O)OCCCC	CCCCOP(=O)(CC(=O)[O-])OCCCC	mol11434	CCCCOP(=O)(CC(=O)O)OCCCC
4.37	IUPAC digitized pKa	2	1	OCC[NH+](CCO)CC[NH+](CCO)CCO	OCCN(CCO)CC[NH+](CCO)CCO	mol11435	OCCN(CCO)CCN(CCO)CCO
8.38	IUPAC digitized pKa	1	0	OCCN(CCO)CC[NH+](CCO)CCO	OCCN(CCO)CCN(CCO)CCO	mol11435	OCCN(CCO)CCN(CCO)CCO
4.45	IUPAC digitized pKa	2	1	OCC[NH+](CCO)CC[NH+](CCO)CCO	OCCN(CCO)CC[NH+](CCO)CCO	mol11435	OCCN(CCO)CCN(CCO)CCO
8.45	IUPAC digitized pKa	1	0	OCCN(CCO)CC[NH+](CCO)CCO	OCCN(CCO)CCN(CCO)CCO	mol11435	OCCN(CCO)CCN(CCO)CCO
2.1	IUPAC digitized pKa	-1	-2	O=P([O-])(O)CCCCCCCCCCP(=O)(O)O	O=P([O-])([O-])CCCCCCCCCCP(=O)(O)O,O=P([O-])(O)CCCCCCCCCCP(=O)([O-])O	mol11436	O=P(O)(O)CCCCCCCCCCP(=O)(O)O
3.27	IUPAC digitized pKa	0	-1	O=P(O)(O)CCCCCCCCCCP(=O)(O)O	O=P([O-])(O)CCCCCCCCCCP(=O)(O)O	mol11436	O=P(O)(O)CCCCCCCCCCP(=O)(O)O
7.93	IUPAC digitized pKa	-2	-3	O=P([O-])([O-])CCCCCCCCCCP(=O)(O)O,O=P([O-])(O)CCCCCCCCCCP(=O)([O-])O	O=P([O-])([O-])CCCCCCCCCCP(=O)([O-])O	mol11436	O=P(O)(O)CCCCCCCCCCP(=O)(O)O
8.94	IUPAC digitized pKa	-3	-4	O=P([O-])([O-])CCCCCCCCCCP(=O)([O-])O	O=P([O-])([O-])CCCCCCCCCCP(=O)([O-])[O-]	mol11436	O=P(O)(O)CCCCCCCCCCP(=O)(O)O
3.12	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c([O-])c1Cl	mol11437	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl
7.58	IUPAC digitized pKa	0	-1	O=C1NC(=S)SC1=Cc1ccccc1	O=C1[N-]C(=S)SC1=Cc1ccccc1	mol11438	O=C1NC(=S)SC1=Cc1ccccc1
6.5	IUPAC digitized pKa	-1	-2	O=C1C(=N[O-])C=C(S(=O)(=O)O)c2ccccc21,O=C1C(=NO)C=C(S(=O)(=O)[O-])c2ccccc21	O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2ccccc21	mol11439	O=C1C(=NO)C=C(S(=O)(=O)O)c2ccccc21
7.32	IUPAC digitized pKa	-1	-2	O=Nc1ccc2c(S(=O)(=O)[O-])cccc2c1O,O=Nc1ccc2c(S(=O)(=O)O)cccc2c1[O-]	O=Nc1ccc2c(S(=O)(=O)[O-])cccc2c1[O-]	mol11440	O=Nc1ccc2c(S(=O)(=O)O)cccc2c1O
3.19	IUPAC digitized pKa	0	-1	O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O	O=Nc1ccc2cccc(S(=O)(=O)O)c2c1[O-],O=Nc1ccc2cccc(S(=O)(=O)[O-])c2c1O	mol11441	O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O
7.74	IUPAC digitized pKa	-1	-2	O=Nc1ccc2cccc(S(=O)(=O)O)c2c1[O-],O=Nc1ccc2cccc(S(=O)(=O)[O-])c2c1O	O=Nc1ccc2cccc(S(=O)(=O)[O-])c2c1[O-]	mol11441	O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O
7.02	IUPAC digitized pKa	-1	-2	O=Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1O,O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1[O-]	O=Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1[O-]	mol11442	O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1O
7.6	IUPAC digitized pKa	-1	-2	O=Nc1c([O-])ccc2cc(S(=O)(=O)O)ccc12,O=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12	O=Nc1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12	mol11443	O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12
7.31	IUPAC digitized pKa	-1	-2	O=Nc1c(O)ccc2ccc(S(=O)(=O)[O-])cc12,O=Nc1c([O-])ccc2ccc(S(=O)(=O)O)cc12	O=Nc1c([O-])ccc2ccc(S(=O)(=O)[O-])cc12	mol11444	O=Nc1c(O)ccc2ccc(S(=O)(=O)O)cc12
7.22	IUPAC digitized pKa	-1	-2	O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1[O-],O=Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1O	O=Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1[O-]	mol11445	O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O
6.97	IUPAC digitized pKa	-1	-2	O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1[O-],O=Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1O	O=Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1[O-]	mol11445	O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O
7.32	IUPAC digitized pKa	-2	-3	O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)[O-])c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)O)c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1O	O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1[O-]	mol11446	O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O
6.66	IUPAC digitized pKa	-2	-3	O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)[O-])c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)O)c2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1O	O=Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1[O-]	mol11446	O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O
7.51	IUPAC digitized pKa	-2	-3	O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc2C1=N[O-],O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-],O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NO	O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-]	mol11447	O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO
6.5	IUPAC digitized pKa	0	-1	CC1=NOC(=O)C1=NNc1ccccc1Cl	CC1=NOC(=O)C1=N[N-]c1ccccc1Cl	mol11450	CC1=NOC(=O)C1=NNc1ccccc1Cl
6.6	IUPAC digitized pKa	0	-1	CC1=NOC(=O)C1=NNc1cccc(Cl)c1	CC1=NOC(=O)C1=N[N-]c1cccc(Cl)c1	mol11451	CC1=NOC(=O)C1=NNc1cccc(Cl)c1
6.6	IUPAC digitized pKa	0	-1	CC1=NOC(=O)C1=NNc1ccc(Cl)cc1	CC1=NOC(=O)C1=N[N-]c1ccc(Cl)cc1	mol11452	CC1=NOC(=O)C1=NNc1ccc(Cl)cc1
8.95	IUPAC digitized pKa	0	-1	Cc1ccc([O-])c(N=Nc2[nH+]ccs2)c1,Cc1ccc([O-])c([NH+]=Nc2nccs2)c1,Cc1ccc(O)c(N=Nc2nccs2)c1,Cc1ccc([O-])c(N=[NH+]c2nccs2)c1	Cc1ccc([O-])c(N=Nc2nccs2)c1	mol11453	Cc1ccc(O)c(N=Nc2nccs2)c1
5.91	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ncccn1)c1ccccc1	O=S(=O)([N-]c1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
0.15	Datawarrior	1	0	O=S(=O)(Nc1nccc[nH+]1)c1ccccc1,O=S(=O)([NH2+]c1ncccn1)c1ccccc1	O=S(=O)(Nc1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
5.9099998	OCHEM	0	-1	O=S(=O)(Nc1ncccn1)c1ccccc1	O=S(=O)([N-]c1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
0.15000001	OCHEM	1	0	O=S(=O)(Nc1nccc[nH+]1)c1ccccc1,O=S(=O)([NH2+]c1ncccn1)c1ccccc1	O=S(=O)(Nc1ncccn1)c1ccccc1	mol11454	O=S(=O)(Nc1ncccn1)c1ccccc1
7.08	IUPAC digitized pKa	0	-1	COc1ccc(N=Nc2nccs2)c(O)c1,COc1ccc(N=Nc2[nH+]ccs2)c([O-])c1,COc1ccc([NH+]=Nc2nccs2)c([O-])c1,COc1ccc(N=[NH+]c2nccs2)c([O-])c1	COc1ccc(N=Nc2nccs2)c([O-])c1	mol11455	COc1ccc(N=Nc2nccs2)c(O)c1
8.12	IUPAC digitized pKa	0	-1	COc1ccc(O)c(N=Nc2nccs2)c1,COc1ccc([O-])c([NH+]=Nc2nccs2)c1,COc1ccc([O-])c(N=[NH+]c2nccs2)c1,COc1ccc([O-])c(N=Nc2[nH+]ccs2)c1	COc1ccc([O-])c(N=Nc2nccs2)c1	mol11456	COc1ccc(O)c(N=Nc2nccs2)c1
2.49	IUPAC digitized pKa	-1	-2	[NH3+]c1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)[O-],[NH3+]c1cc2c([O-])cc(S(=O)(=O)O)cc2cc1S(=O)(=O)[O-],Nc1cc2c([O-])cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,[NH3+]c1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-],Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O	[NH3+]c1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-],Nc1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O,Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-],Nc1cc2c([O-])cc(S(=O)(=O)O)cc2cc1S(=O)(=O)[O-]	mol11457	Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
8.54	IUPAC digitized pKa	-2	-3	[NH3+]c1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-],Nc1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O,Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-],Nc1cc2c([O-])cc(S(=O)(=O)O)cc2cc1S(=O)(=O)[O-]	Nc1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]	mol11457	Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
1.95	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)CC(=O)c1cccs1	O=C([O-])C[NH+](CC(=O)O)CC(=O)c1cccs1,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1	mol11459	O=C(O)CN(CC(=O)O)CC(=O)c1cccs1
7.46	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)CC(=O)c1cccs1,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)c1cccs1	O=C([O-])CN(CC(=O)[O-])CC(=O)c1cccs1	mol11459	O=C(O)CN(CC(=O)O)CC(=O)c1cccs1
6.77	IUPAC digitized pKa	1	0	Cc1cc2sc(C)cc2c(C)[nH+]1	Cc1cc2sc(C)cc2c(C)n1	mol11462	Cc1cc2sc(C)cc2c(C)n1
7.72	IUPAC digitized pKa	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
7.55000019073486	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
7.63000011444092	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
7.71999979019165	QSARToolbox	0	-1	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11463	C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
6.66	IUPAC digitized pKa	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.29999995231628	QSARToolbox	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.21999979019165	QSARToolbox	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.02000045776367	QSARToolbox	-2	-3	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
0.449999988079071	QSARToolbox	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
2.4	AttenGpKa training set	1	0	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.4	AttenGpKa training set	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
0.45	AttenGpKa training set	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.3	AttenGpKa training set	2	1	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]c[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.22	AttenGpKa training set	-1	-2	O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.02	AttenGpKa training set	-2	-3	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11464	O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.66	IUPAC digitized pKa	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.39999961853027	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.48000001907349	QSARToolbox	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.40000009536743	QSARToolbox	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.25	QSARToolbox	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
0.300000011920929	QSARToolbox	2	1	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.4399995803833	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.09999990463257	QSARToolbox	-1	-2	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.48999977111816	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
0.3	AttenGpKa training set	2	1	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.48	AttenGpKa training set	1	0	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11468	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.18	IUPAC digitized pKa	-2	-3	O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11469	O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
7.17	AttenGpKa training set	-2	-3	O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11469	O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.5	AttenGpKa training set	-3	-4	O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol11469	O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
4.2	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.51	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.09	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.48	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.93	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.44	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.73	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.41	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.99	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.35	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.1	IUPAC digitized pKa	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.2	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.24	IUPAC digitized pKa	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.4	Baltruschat ChEMBL	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.19999980926514	QSARToolbox	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.51999998092651	QSARToolbox	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.21000003814697	QSARToolbox	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.5699999332428	QSARToolbox	0	-1	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.15000009536743	QSARToolbox	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.06	AttenGpKa training set	-2	-3	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11470	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
7.19	IUPAC digitized pKa	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.90000009536743	QSARToolbox	1	0	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.30000019073486	QSARToolbox	-2	-3	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.39999961853027	QSARToolbox	-3	-4	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
0.77	AttenGpKa training set	2	1	[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.67	AttenGpKa training set	1	0	Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	mol11471	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.68	IUPAC digitized pKa	-3	-4	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[nH]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11472	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
9.5	IUPAC digitized pKa	-4	-5	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11472	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
9.0	IUPAC digitized pKa	-4	-5	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11472	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
8.34	IUPAC digitized pKa	1	0	Cc1cc(O)ccc1[N+](C)(C)C	Cc1cc([O-])ccc1[N+](C)(C)C	mol11473	Cc1cc(O)ccc1[N+](C)(C)C
8.3400002	OCHEM	1	0	Cc1cc(O)ccc1[N+](C)(C)C	Cc1cc([O-])ccc1[N+](C)(C)C	mol11473	Cc1cc(O)ccc1[N+](C)(C)C
8.26	IUPAC digitized pKa	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
8.28	Datawarrior	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
8.2799997	OCHEM	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
8.30000019073486	QSARToolbox	1	0	Cc1ccc(O)cc1[N+](C)(C)C	Cc1ccc([O-])cc1[N+](C)(C)C	mol11474	Cc1ccc(O)cc1[N+](C)(C)C
8.74	IUPAC digitized pKa	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.71	Datawarrior	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.69999980926514	QSARToolbox	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.73999977111816	QSARToolbox	1	0	C[N+](C)(C)Cc1ccccc1O	C[N+](C)(C)Cc1ccccc1[O-]	mol11475	C[N+](C)(C)Cc1ccccc1O
8.89	IUPAC digitized pKa	1	0	C[N+](C)(C)Cc1cccc(O)c1	C[N+](C)(C)Cc1cccc([O-])c1	mol11476	C[N+](C)(C)Cc1cccc(O)c1
8.8900003	OCHEM	1	0	C[N+](C)(C)Cc1cccc(O)c1	C[N+](C)(C)Cc1cccc([O-])c1	mol11476	C[N+](C)(C)Cc1cccc(O)c1
8.89000034332275	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(O)c1	C[N+](C)(C)Cc1cccc([O-])c1	mol11476	C[N+](C)(C)Cc1cccc(O)c1
8.75	IUPAC digitized pKa	1	0	C[N+](C)(C)Cc1ccc(O)cc1	C[N+](C)(C)Cc1ccc([O-])cc1	mol11477	C[N+](C)(C)Cc1ccc(O)cc1
8.1	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(O)c1O	C[N+](C)(C)c1cccc(O)c1[O-],C[N+](C)(C)c1cccc([O-])c1O	mol11478	C[N+](C)(C)c1cccc(O)c1O
7.65	IUPAC digitized pKa	-3	-4	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol11480	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
10.1	IUPAC digitized pKa	-4	-5	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11480	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.5	IUPAC digitized pKa	-4	-5	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	mol11480	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
10.7	IUPAC digitized pKa	-4	-5	Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O	mol11481	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
10.1	IUPAC digitized pKa	-4	-5	Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]c1=O	mol11481	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
4.09	IUPAC digitized pKa	-1	-2	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O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6.79	IUPAC digitized pKa	-4	-5	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11482	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.78999996185303	QSARToolbox	-4	-5	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol11482	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
4.09000015258789	QSARToolbox	-1	-2	[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-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8.6	IUPAC digitized pKa	1	0	CC[N+](C)(CC)CCC(=NO)C(C)=O	CC[N+](C)(CC)CCC(=N[O-])C(C)=O	mol11483	CC[N+](C)(CC)CCC(=NO)C(C)=O
8.60000038146973	QSARToolbox	1	0	CC[N+](C)(CC)CCC(=NO)C(C)=O	CC[N+](C)(CC)CCC(=N[O-])C(C)=O	mol11483	CC[N+](C)(CC)CCC(=NO)C(C)=O
5.16	IUPAC digitized pKa	0	-1	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
6.45	IUPAC digitized pKa	-1	-2	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])O	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
10.67	IUPAC digitized pKa	-2	-3	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])O	CC(C)(NCCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
11.61	IUPAC digitized pKa	-2	-3	CC(C)([NH2+]CCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])O	CC(C)(NCCOCCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-]	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
5.1100001335144	QSARToolbox	0	-1	CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O	CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCOCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O	mol11484	CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
5.5	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2cccccc1-2	O=C([O-])c1ccc2cccccc1-2	mol1845	O=C(O)c1ccc2cccccc1-2
5.1100001335144	QSARToolbox	0	-1	O=C(O)c1ccc2cccccc1-2	O=C([O-])c1ccc2cccccc1-2	mol1845	O=C(O)c1ccc2cccccc1-2
6.53	IUPAC digitized pKa	0	-1	O=Cc1ccc(O)c2ccccc12	O=Cc1ccc([O-])c2ccccc12	mol11486	O=Cc1ccc(O)c2ccccc12
3.597	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.64	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.73	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
4.27	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.7	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.542	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.55	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.628	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.662	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.673	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.69	OCHEM	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.6185	OCHEM	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.59999990463257	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.59699988365173	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1cccc2ccccc12	O=C([O-])c1cccc2ccccc12	mol5698	O=C(O)c1cccc2ccccc12
4.141	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.21	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.68	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.2	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.196	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.166	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.149	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.098	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.056	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.16	OCHEM	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.18	OCHEM	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.1999998	OCHEM	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
3.884	OCHEM	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.165	OCHEM	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.45	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.15999984741211	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.1399998664856	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.01999998092651	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.03000020980835	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
4.913333333	AttenGpKa training set	0	-1	O=C(O)c1ccc2ccccc2c1	O=C([O-])c1ccc2ccccc2c1	mol36	O=C(O)c1ccc2ccccc2c1
3.69	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)cc2ccccc12	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
9.78	IUPAC digitized pKa	-1	-2	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	O=C([O-])c1cc([O-])cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(O)cc2ccccc12	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
9.77999973297119	QSARToolbox	-1	-2	O=C(O)c1cc([O-])cc2ccccc12,O=C([O-])c1cc(O)cc2ccccc12	O=C([O-])c1cc([O-])cc2ccccc12	mol11488	O=C(O)c1cc(O)cc2ccccc12
2.79	IUPAC digitized pKa	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
12.84	IUPAC digitized pKa	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
2.71	IUPAC digitized pKa	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
12.19	Datawarrior	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
2.75	OCHEM	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
2.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
2.71000003814697	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
12.1899995803833	QSARToolbox	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
12.8400001525879	QSARToolbox	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
10.92	AttenGpKa training set	-1	-2	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	O=C([O-])c1cc2ccccc2cc1[O-]	mol11489	O=C(O)c1cc2ccccc2cc1O
3.56	AttenGpKa training set	0	-1	O=C(O)c1cc2ccccc2cc1O	O=C(O)c1cc2ccccc2cc1[O-],O=C([O-])c1cc2ccccc2cc1O	mol11489	O=C(O)c1cc2ccccc2cc1O
4.25	IUPAC digitized pKa	0	-1	O=C(O)c1cc(O)c2ccccc2c1	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
9.59	IUPAC digitized pKa	-1	-2	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	O=C([O-])c1cc([O-])c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
9.6	OCHEM	-1	-2	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	O=C([O-])c1cc([O-])c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
9.59000015258789	QSARToolbox	-1	-2	O=C(O)c1cc([O-])c2ccccc2c1,O=C([O-])c1cc(O)c2ccccc2c1	O=C([O-])c1cc([O-])c2ccccc2c1	mol11490	O=C(O)c1cc(O)c2ccccc2c1
4.26	IUPAC digitized pKa	0	-1	CC(=O)c1c(O)c2ccccc2oc1=O	CC(=O)c1c([O-])c2ccccc2oc1=O	mol11491	CC(=O)c1c(O)c2ccccc2oc1=O
2.05	IUPAC digitized pKa	0	-1	COc1ccc(-c2c(O)c(=O)c2=O)cc1	COc1ccc(-c2c([O-])c(=O)c2=O)cc1	mol11492	COc1ccc(-c2c(O)c(=O)c2=O)cc1
9.64	IUPAC digitized pKa	0	-1	Cc1ccc(O)c2ccccc12	Cc1ccc([O-])c2ccccc12	mol11493	Cc1ccc(O)c2ccccc12
9.64000034332275	QSARToolbox	0	-1	Cc1ccc(O)c2ccccc12	Cc1ccc([O-])c2ccccc12	mol11493	Cc1ccc(O)c2ccccc12
3.48	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C([O-])[C@@H]1C[C@@]1(C(=O)O)c1ccccc1,O=C(O)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol11496	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1
6.08	IUPAC digitized pKa	-1	-2	O=C([O-])[C@@H]1C[C@@]1(C(=O)O)c1ccccc1,O=C(O)[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	O=C([O-])[C@@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol11496	O=C(O)[C@@H]1C[C@@]1(C(=O)O)c1ccccc1
3.72	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1C[C@]1(C(=O)O)c1ccccc1	O=C(O)[C@@H]1C[C@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@@H]1C[C@]1(C(=O)O)c1ccccc1	mol11497	O=C(O)[C@@H]1C[C@]1(C(=O)O)c1ccccc1
5.14	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H]1C[C@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@@H]1C[C@]1(C(=O)O)c1ccccc1	O=C([O-])[C@@H]1C[C@]1(C(=O)[O-])c1ccccc1	mol11497	O=C(O)[C@@H]1C[C@]1(C(=O)O)c1ccccc1
4.35	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(C2CCC2)cc1	O=C([O-])c1ccc(C2CCC2)cc1	mol11502	O=C(O)c1ccc(C2CCC2)cc1
11.13	IUPAC digitized pKa	0	-1	CC(=O)[C@H](C)C(=O)c1ccccc1	[CH2-]C(=O)[C@H](C)C(=O)c1ccccc1,CC(=O)[C-](C)C(=O)c1ccccc1	mol11503	CC(=O)C(C)C(=O)c1ccccc1
4.6	IUPAC digitized pKa	0	-1	Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	Cc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1	mol11504	Cc1ccc(C2CC2C(=O)O)cc1
4.5999999	OCHEM	0	-1	Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	Cc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1	mol11504	Cc1ccc(C2CC2C(=O)O)cc1
9.32	IUPAC digitized pKa	0	-1	CC(=O)C(C(C)=O)c1ccccc1	CC(=O)[C-](C(C)=O)c1ccccc1,[CH2-]C(=O)C(C(C)=O)c1ccccc1	mol11505	CC(=O)C(C(C)=O)c1ccccc1
9.3199997	OCHEM	0	-1	CC(=O)C(C(C)=O)c1ccccc1	CC(=O)[C-](C(C)=O)c1ccccc1,[CH2-]C(=O)C(C(C)=O)c1ccccc1	mol11505	CC(=O)C(C(C)=O)c1ccccc1
4.55	IUPAC digitized pKa	0	-1	CCCC(=O)c1ccccc1C(=O)O	CCCC(=O)c1ccccc1C(=O)[O-]	mol11506	CCCC(=O)c1ccccc1C(=O)O
4.61	IUPAC digitized pKa	0	-1	CCCC(=O)c1ccccc1C(=O)O	CCCC(=O)c1ccccc1C(=O)[O-]	mol11506	CCCC(=O)c1ccccc1C(=O)O
4.23	IUPAC digitized pKa	0	-1	CCCC(=O)c1ccccc1C(=O)O	CCCC(=O)c1ccccc1C(=O)[O-]	mol11506	CCCC(=O)c1ccccc1C(=O)O
4.41	IUPAC digitized pKa	0	-1	CCCC(=O)c1ccccc1C(=O)O	CCCC(=O)c1ccccc1C(=O)[O-]	mol11506	CCCC(=O)c1ccccc1C(=O)O
4.62	IUPAC digitized pKa	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol11507	COc1ccc(C2CC2C(=O)O)cc1
4.6199999	OCHEM	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol11507	COc1ccc(C2CC2C(=O)O)cc1
4.61999988555908	QSARToolbox	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol11507	COc1ccc(C2CC2C(=O)O)cc1
10.53	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccccc1	CCOC(=O)[CH-]C(=O)c1ccccc1	mol11508	CCOC(=O)CC(=O)c1ccccc1
3.84	IUPAC digitized pKa	0	-1	Cc1ccc(C)c(C=CC(=O)O)c1O	Cc1ccc(C)c(C=CC(=O)O)c1[O-],Cc1ccc(C)c(C=CC(=O)[O-])c1O	mol11509	Cc1ccc(C)c(C=CC(=O)O)c1O
3.83999991416931	QSARToolbox	0	-1	Cc1ccc(C)c(C=CC(=O)O)c1O	Cc1ccc(C)c(C=CC(=O)O)c1[O-],Cc1ccc(C)c(C=CC(=O)[O-])c1O	mol11509	Cc1ccc(C)c(C=CC(=O)O)c1O
3.93	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C=CC(=O)O)c(O)c1	Cc1cc(C)c(C=CC(=O)O)c([O-])c1,Cc1cc(C)c(C=CC(=O)[O-])c(O)c1	mol11510	Cc1cc(C)c(C=CC(=O)O)c(O)c1
3.9300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C=CC(=O)O)c(O)c1	Cc1cc(C)c(C=CC(=O)O)c([O-])c1,Cc1cc(C)c(C=CC(=O)[O-])c(O)c1	mol11510	Cc1cc(C)c(C=CC(=O)O)c(O)c1
3.58	IUPAC digitized pKa	0	-1	C[C@](CC(=O)O)(C(=O)O)c1ccccc1	C[C@](CC(=O)[O-])(C(=O)O)c1ccccc1,C[C@](CC(=O)O)(C(=O)[O-])c1ccccc1	mol11511	CC(CC(=O)O)(C(=O)O)c1ccccc1
6.38	IUPAC digitized pKa	-1	-2	C[C@](CC(=O)[O-])(C(=O)O)c1ccccc1,C[C@](CC(=O)O)(C(=O)[O-])c1ccccc1	C[C@](CC(=O)[O-])(C(=O)[O-])c1ccccc1	mol11511	CC(CC(=O)O)(C(=O)O)c1ccccc1
4.28	IUPAC digitized pKa	0	-1	O=C(O)CC(CC(=O)O)c1ccccc1	O=C([O-])CC(CC(=O)O)c1ccccc1	mol11512	O=C(O)CC(CC(=O)O)c1ccccc1
5.34	IUPAC digitized pKa	-1	-2	O=C([O-])CC(CC(=O)O)c1ccccc1	O=C([O-])CC(CC(=O)[O-])c1ccccc1	mol11512	O=C(O)CC(CC(=O)O)c1ccccc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)CC(CC(=O)O)c1ccccc1	O=C([O-])CC(CC(=O)O)c1ccccc1	mol11512	O=C(O)CC(CC(=O)O)c1ccccc1
7.12	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccccc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccccc1	mol11513	CCC(C(=O)O)(C(=O)O)c1ccccc1
7.16	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccccc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccccc1	mol11513	CCC(C(=O)O)(C(=O)O)c1ccccc1
1.9	IUPAC digitized pKa	0	-1	CCC(C(=O)O)(C(=O)O)c1ccccc1	CCC(C(=O)[O-])(C(=O)O)c1ccccc1	mol11513	CCC(C(=O)O)(C(=O)O)c1ccccc1
4.37	IUPAC digitized pKa	0	-1	COc1cccc(/C=C/C(=O)O)c1OC	COc1cccc(/C=C/C(=O)[O-])c1OC	mol11514	COc1cccc(/C=C/C(=O)O)c1OC
4.8	IUPAC digitized pKa	0	-1	COc1ccc(/C=C/C(=O)O)c(OC)c1	COc1ccc(/C=C/C(=O)[O-])c(OC)c1	mol11515	COc1ccc(/C=C/C(=O)O)c(OC)c1
4.53	IUPAC digitized pKa	0	-1	COc1ccc(/C=C/C(=O)O)cc1OC	COc1ccc(/C=C/C(=O)[O-])cc1OC	mol11516	COc1ccc(/C=C/C(=O)O)cc1OC
4.55	Baltruschat ChEMBL	0	-1	COc1ccc(/C=C/C(=O)O)cc1OC	COc1ccc(/C=C/C(=O)[O-])cc1OC	mol11516	COc1ccc(/C=C/C(=O)O)cc1OC
4.36	IUPAC digitized pKa	0	-1	COc1cc(/C=C/C(=O)O)cc(OC)c1	COc1cc(/C=C/C(=O)[O-])cc(OC)c1	mol11517	COc1cc(/C=C/C(=O)O)cc(OC)c1
4.85	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1	CCOC(=O)c1cc(=O)c([O-])c(C(=O)OCC)o1	mol11518	CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1
4.204	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.265	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
6.23	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.165	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.144	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.12	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.24	OCHEM	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.19999980926514	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.28000020980835	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.28	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(C(=O)O)c1	CC(C)(C)c1cccc(C(=O)[O-])c1	mol1892	CC(C)(C)c1cccc(C(=O)O)c1
4.382	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.46	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.433	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.356	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.32	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.287	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.36	Datawarrior	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.39	OCHEM	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.3600001	OCHEM	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.38000011444092	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
4.3600001335144	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)[O-])cc1	mol5599	CC(C)(C)c1ccc(C(=O)O)cc1
3.416	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.312	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.365	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.452	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.488	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.503	IUPAC digitized pKa	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.43	Datawarrior	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.42	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.41	OCHEM	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.4300001	OCHEM	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.4300000667572	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.51999998092651	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
3.41599988937378	QSARToolbox	0	-1	Cc1cc(C)c(C)c(C(=O)O)c1C	Cc1cc(C)c(C)c(C(=O)[O-])c1C	mol11519	Cc1cc(C)c(C)c(C(=O)O)c1C
4.7	IUPAC digitized pKa	0	-1	C[C@H](CCC(=O)O)c1ccccc1	C[C@H](CCC(=O)[O-])c1ccccc1	mol11520	CC(CCC(=O)O)c1ccccc1
4.69999980926514	QSARToolbox	0	-1	C[C@H](CCC(=O)O)c1ccccc1	C[C@H](CCC(=O)[O-])c1ccccc1	mol11520	CC(CCC(=O)O)c1ccccc1
4.88	IUPAC digitized pKa	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
4.56	OCHEM	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
4.8800001	OCHEM	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
4.88000011444092	QSARToolbox	0	-1	O=C(O)CCCCc1ccccc1	O=C([O-])CCCCc1ccccc1	mol42	O=C(O)CCCCc1ccccc1
3.64	IUPAC digitized pKa	0	-1	CC(C)c1ccc([C@@H](O)C(=O)O)cc1	CC(C)c1ccc([C@@H](O)C(=O)[O-])cc1	mol11521	CC(C)c1ccc(C(O)C(=O)O)cc1
3.64000010490417	QSARToolbox	0	-1	CC(C)c1ccc([C@@H](O)C(=O)O)cc1	CC(C)c1ccc([C@@H](O)C(=O)[O-])cc1	mol11521	CC(C)c1ccc(C(O)C(=O)O)cc1
16.0	IUPAC digitized pKa	0	-1	CN(C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[n-]c2ccccc12	mol11522	CN(C)Cc1c[nH]c2ccccc12
8.52	AttenGpKa training set	1	0	C[NH+](C)Cc1c[nH]c2ccccc12	CN(C)Cc1c[nH]c2ccccc12	mol11522	CN(C)Cc1c[nH]c2ccccc12
10.69	IUPAC digitized pKa	0	-1	CCCCc1ccc(O)c(C)c1	CCCCc1ccc([O-])c(C)c1	mol11523	CCCCc1ccc(O)c(C)c1
11.72	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
11.5	OCHEM	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
11.7200002670288	QSARToolbox	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
10.44	AttenGpKa training set	0	-1	Cc1ccc(O)c(C(C)(C)C)c1	Cc1ccc([O-])c(C(C)(C)C)c1	mol762	Cc1ccc(O)c(C(C)(C)C)c1
10.96	IUPAC digitized pKa	0	-1	Cc1cccc(C(C)(C)C)c1O	Cc1cccc(C(C)(C)C)c1[O-]	mol11524	Cc1cccc(C(C)(C)C)c1O
10.59	IUPAC digitized pKa	0	-1	Cc1cc(C(C)(C)C)ccc1O	Cc1cc(C(C)(C)C)ccc1[O-]	mol11525	Cc1cc(C(C)(C)C)ccc1O
10.79	IUPAC digitized pKa	0	-1	Cc1cc(O)c(C(C)C)cc1C	Cc1cc([O-])c(C(C)C)cc1C	mol11529	Cc1cc(O)c(C(C)C)cc1C
10.59	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)C)cc1C	Cc1cc([O-])c(C(C)C)cc1C	mol11529	Cc1cc(O)c(C(C)C)cc1C
10.69	IUPAC digitized pKa	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
10.6999998092651	QSARToolbox	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
10.6899995803833	QSARToolbox	0	-1	CC(C)(C)Cc1ccccc1O	CC(C)(C)Cc1ccccc1[O-]	mol11533	CC(C)(C)Cc1ccccc1O
11.77	IUPAC digitized pKa	0	-1	CC[C@@H](C)C(=O)CC(=O)C(C)(C)C	CC[C@@H](C)C(=O)[CH-]C(=O)C(C)(C)C,CC[C-](C)C(=O)CC(=O)C(C)(C)C	mol11534	CCC(C)C(=O)CC(=O)C(C)(C)C
11.57	IUPAC digitized pKa	0	-1	CC[C@@H](C)C(=O)CC(=O)C(C)(C)C	CC[C@@H](C)C(=O)[CH-]C(=O)C(C)(C)C,CC[C-](C)C(=O)CC(=O)C(C)(C)C	mol11534	CCC(C)C(=O)CC(=O)C(C)(C)C
3.63	IUPAC digitized pKa	0	-1	CC(C)C(CC(=O)O)(CC(=O)O)C(C)C	CC(C)C(CC(=O)[O-])(CC(=O)O)C(C)C	mol11536	CC(C)C(CC(=O)O)(CC(=O)O)C(C)C
7.68	IUPAC digitized pKa	-1	-2	CC(C)C(CC(=O)[O-])(CC(=O)O)C(C)C	CC(C)C(CC(=O)[O-])(CC(=O)[O-])C(C)C	mol11536	CC(C)C(CC(=O)O)(CC(=O)O)C(C)C
3.65	IUPAC digitized pKa	0	-1	CCCC(CCC)(CC(=O)O)CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)O	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.48	IUPAC digitized pKa	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
3.99	OCHEM	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
3.69000005722046	QSARToolbox	0	-1	CCCC(CCC)(CC(=O)O)CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)O	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.30999994277954	QSARToolbox	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
3.67	AttenGpKa training set	0	-1	CCCC(CCC)(CC(=O)O)CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)O	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
7.395	AttenGpKa training set	-1	-2	CCCC(CCC)(CC(=O)[O-])CC(=O)O	CCCC(CCC)(CC(=O)[O-])CC(=O)[O-]	mol11537	CCCC(CCC)(CC(=O)O)CC(=O)O
1.89	IUPAC digitized pKa	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
7.19	IUPAC digitized pKa	-1	-2	CCCCC(CCCC)(C(=O)[O-])C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)[O-]	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
2.01	IUPAC digitized pKa	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
7.21	IUPAC digitized pKa	-1	-2	CCCCC(CCCC)(C(=O)[O-])C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)[O-]	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
7.36	IUPAC digitized pKa	-1	-2	CCCCC(CCCC)(C(=O)[O-])C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)[O-]	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
2.16	IUPAC digitized pKa	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
7.7	IUPAC digitized pKa	-1	-2	CCCCC(CCCC)(C(=O)[O-])C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)[O-]	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
2.64	IUPAC digitized pKa	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
8.23	IUPAC digitized pKa	-1	-2	CCCCC(CCCC)(C(=O)[O-])C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)[O-]	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
2.00999999046326	QSARToolbox	0	-1	CCCCC(CCCC)(C(=O)O)C(=O)O	CCCCC(CCCC)(C(=O)[O-])C(=O)O	mol11538	CCCCC(CCCC)(C(=O)O)C(=O)O
8.41	IUPAC digitized pKa	0	-1	N#Cc1cc(O)cc2ccccc12	N#Cc1cc([O-])cc2ccccc12	mol11539	N#Cc1cc(O)cc2ccccc12
7.08	IUPAC digitized pKa	0	-1	N#Cc1ccc(O)c2ccccc12	N#Cc1ccc([O-])c2ccccc12	mol11540	N#Cc1ccc(O)c2ccccc12
3.36	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Cl)c2ccccc12	O=C([O-])c1ccc(Cl)c2ccccc12	mol11541	O=C(O)c1ccc(Cl)c2ccccc12
3.35999989509583	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c2ccccc12	O=C([O-])c1ccc(Cl)c2ccccc12	mol11541	O=C(O)c1ccc(Cl)c2ccccc12
3.37	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(Br)c2ccccc12	O=C([O-])c1ccc(Br)c2ccccc12	mol11542	O=C(O)c1ccc(Br)c2ccccc12
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(Br)c2ccccc12	O=C([O-])c1ccc(Br)c2ccccc12	mol11542	O=C(O)c1ccc(Br)c2ccccc12
3.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(F)c2ccccc12	O=C([O-])c1ccc(F)c2ccccc12	mol11543	O=C(O)c1ccc(F)c2ccccc12
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(F)c2ccccc12	O=C([O-])c1ccc(F)c2ccccc12	mol11543	O=C(O)c1ccc(F)c2ccccc12
2.83	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12	O=C([O-])c1cc([N+](=O)[O-])cc2ccccc12	mol11544	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12	O=C([O-])c1cc([N+](=O)[O-])cc2ccccc12	mol11544	O=C(O)c1cc([N+](=O)[O-])cc2ccccc12
2.8	IUPAC digitized pKa	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12	O=C([O-])c1ccc([N+](=O)[O-])c2ccccc12	mol11545	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12
2.79999995231628	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12	O=C([O-])c1ccc([N+](=O)[O-])c2ccccc12	mol11545	O=C(O)c1ccc([N+](=O)[O-])c2ccccc12
1.0	IUPAC digitized pKa	1	0	Nc1nc2[nH]nc(-c3ccccc3)[nH+]c-2c(=O)n1,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)[nH+]1,Nc1nc2[nH][nH+]c(-c3ccccc3)nc-2c(=O)n1,Nc1nc(=O)c2nc(-c3ccccc3)n[nH]c-2[nH+]1,[NH3+]c1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1	Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1	mol11546	Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1
6.77	IUPAC digitized pKa	0	-1	Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1	Nc1nc2[n-]nc(-c3ccccc3)nc-2c(=O)n1	mol11546	Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1
7.88	IUPAC digitized pKa	0	-1	O=C(CC(=O)c1ccc[se]1)c1ccco1	O=C([CH-]C(=O)c1ccc[se]1)c1ccco1	mol11547	O=C(CC(=O)c1ccc[se]1)c1ccco1
9.84	IUPAC digitized pKa	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
9.8400002	OCHEM	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
9.84000015258789	QSARToolbox	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
9.72	AttenGpKa training set	0	-1	S=c1[nH]c2cc3ccccc3cc2[nH]1	S=c1[n-]c2cc3ccccc3cc2[nH]1	mol11548	S=c1[nH]c2cc3ccccc3cc2[nH]1
1.85	IUPAC digitized pKa	1	0	Oc1ccccc1[NH+]=Nc1ccccn1,[O-]c1ccccc1[NH+]=[NH+]c1ccccn1,[O-]c1ccccc1[NH+]=Nc1cccc[nH+]1,Oc1ccccc1N=Nc1cccc[nH+]1,[O-]c1ccccc1N=[NH+]c1cccc[nH+]1,Oc1ccccc1N=[NH+]c1ccccn1	Oc1ccccc1N=Nc1ccccn1,[O-]c1ccccc1[NH+]=Nc1ccccn1,[O-]c1ccccc1N=[NH+]c1ccccn1,[O-]c1ccccc1N=Nc1cccc[nH+]1	mol11549	Oc1ccccc1N=Nc1ccccn1
9.42	IUPAC digitized pKa	0	-1	Oc1ccccc1N=Nc1ccccn1,[O-]c1ccccc1[NH+]=Nc1ccccn1,[O-]c1ccccc1N=[NH+]c1ccccn1,[O-]c1ccccc1N=Nc1cccc[nH+]1	[O-]c1ccccc1N=Nc1ccccn1	mol11549	Oc1ccccc1N=Nc1ccccn1
2.47	IUPAC digitized pKa	1	0	Oc1ccc(N=Nc2cccc[nH+]2)cc1,[O-]c1ccc(N=[NH+]c2cccc[nH+]2)cc1,[O-]c1ccc([NH+]=[NH+]c2ccccn2)cc1,Oc1ccc([NH+]=Nc2ccccn2)cc1,[O-]c1ccc([NH+]=Nc2cccc[nH+]2)cc1,Oc1ccc(N=[NH+]c2ccccn2)cc1	[O-]c1ccc(N=Nc2cccc[nH+]2)cc1,[O-]c1ccc([NH+]=Nc2ccccn2)cc1,Oc1ccc(N=Nc2ccccn2)cc1,[O-]c1ccc(N=[NH+]c2ccccn2)cc1	mol11550	Oc1ccc(N=Nc2ccccn2)cc1
8.29	IUPAC digitized pKa	0	-1	[O-]c1ccc(N=Nc2cccc[nH+]2)cc1,[O-]c1ccc([NH+]=Nc2ccccn2)cc1,Oc1ccc(N=Nc2ccccn2)cc1,[O-]c1ccc(N=[NH+]c2ccccn2)cc1	[O-]c1ccc(N=Nc2ccccn2)cc1	mol11550	Oc1ccc(N=Nc2ccccn2)cc1
8.59	IUPAC digitized pKa	0	-1	O=C(c1ccccc1O)n1cccc1	O=C(c1ccccc1[O-])n1cccc1	mol11551	O=C(c1ccccc1O)n1cccc1
7.7	IUPAC digitized pKa	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
7.6999998	OCHEM	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
7.69999980926514	QSARToolbox	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
7.75	AttenGpKa training set	0	-1	O=C(NO)c1cccc2ccccc12	O=C(N[O-])c1cccc2ccccc12	mol11552	O=C(NO)c1cccc2ccccc12
11.4	IUPAC digitized pKa	-1	-2	[O-]c1cc(O)ccc1N=Nc1cccnc1,[O-]c1ccc(N=Nc2cccnc2)c(O)c1,[O-]c1ccc([NH+]=Nc2cccnc2)c([O-])c1,[O-]c1ccc(N=[NH+]c2cccnc2)c([O-])c1,[O-]c1ccc(N=Nc2ccc[nH+]c2)c([O-])c1	[O-]c1ccc(N=Nc2cccnc2)c([O-])c1	mol11553	Oc1ccc(N=Nc2cccnc2)c(O)c1
9.5	IUPAC digitized pKa	-1	-2	O=C(N[O-])c1cc2ccccc2cc1O,O=C(NO)c1cc2ccccc2cc1[O-]	O=C(N[O-])c1cc2ccccc2cc1[O-]	mol11554	O=C(NO)c1cc2ccccc2cc1O
3.49	IUPAC digitized pKa	0	-1	O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-],O=c1[nH+]c(Cc2ccccc2)[nH]c([O-])c1[N+](=O)[O-]	O=c1nc(Cc2ccccc2)[nH]c([O-])c1[N+](=O)[O-],O=c1nc(Cc2ccccc2)[n-]c(O)c1[N+](=O)[O-]	mol11556	O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-]
1.0	IUPAC digitized pKa	0	-1	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12	O=C([O-])c1c(OP(=O)(O)O)ccc2ccccc12,O=C(O)c1c(OP(=O)([O-])O)ccc2ccccc12	mol11557	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12
3.18	IUPAC digitized pKa	-1	-2	O=C([O-])c1c(OP(=O)(O)O)ccc2ccccc12,O=C(O)c1c(OP(=O)([O-])O)ccc2ccccc12	O=C([O-])c1c(OP(=O)([O-])O)ccc2ccccc12,O=C(O)c1c(OP(=O)([O-])[O-])ccc2ccccc12	mol11557	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12
6.12	IUPAC digitized pKa	-2	-3	O=C([O-])c1c(OP(=O)([O-])O)ccc2ccccc12,O=C(O)c1c(OP(=O)([O-])[O-])ccc2ccccc12	O=C([O-])c1c(OP(=O)([O-])[O-])ccc2ccccc12	mol11557	O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12
0.97	IUPAC digitized pKa	0	-1	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12	O=C([O-])c1cccc2cccc(OP(=O)(O)O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])O)c12	mol11558	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
4.08	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc2cccc(OP(=O)(O)O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])O)c12	O=C([O-])c1cccc2cccc(OP(=O)([O-])O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])[O-])c12	mol11558	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
6.57	IUPAC digitized pKa	-2	-3	O=C([O-])c1cccc2cccc(OP(=O)([O-])O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])[O-])c12	O=C([O-])c1cccc2cccc(OP(=O)([O-])[O-])c12	mol11558	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
0.97000002861023	QSARToolbox	0	-1	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12	O=C([O-])c1cccc2cccc(OP(=O)(O)O)c12,O=C(O)c1cccc2cccc(OP(=O)([O-])O)c12	mol11558	O=C(O)c1cccc2cccc(OP(=O)(O)O)c12
1.12	IUPAC digitized pKa	0	-1	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O	O=C([O-])c1ccc2ccccc2c1OP(=O)(O)O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])O	mol11559	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O
3.78	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc2ccccc2c1OP(=O)(O)O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])O	O=C([O-])c1ccc2ccccc2c1OP(=O)([O-])O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])[O-]	mol11559	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O
7.99	IUPAC digitized pKa	-2	-3	O=C([O-])c1ccc2ccccc2c1OP(=O)([O-])O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])[O-]	O=C([O-])c1ccc2ccccc2c1OP(=O)([O-])[O-]	mol11559	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O
1.12000000476837	QSARToolbox	0	-1	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O	O=C([O-])c1ccc2ccccc2c1OP(=O)(O)O,O=C(O)c1ccc2ccccc2c1OP(=O)([O-])O	mol11559	O=C(O)c1ccc2ccccc2c1OP(=O)(O)O
1.46	IUPAC digitized pKa	0	-1	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O	O=C([O-])c1cc2ccccc2cc1OP(=O)(O)O,O=C(O)c1cc2ccccc2cc1OP(=O)([O-])O	mol11560	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O
3.7	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc2ccccc2cc1OP(=O)(O)O,O=C(O)c1cc2ccccc2cc1OP(=O)([O-])O	O=C(O)c1cc2ccccc2cc1OP(=O)([O-])[O-],O=C([O-])c1cc2ccccc2cc1OP(=O)([O-])O	mol11560	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O
6.34	IUPAC digitized pKa	-2	-3	O=C(O)c1cc2ccccc2cc1OP(=O)([O-])[O-],O=C([O-])c1cc2ccccc2cc1OP(=O)([O-])O	O=C([O-])c1cc2ccccc2cc1OP(=O)([O-])[O-]	mol11560	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O	O=C([O-])c1cc2ccccc2cc1OP(=O)(O)O,O=C(O)c1cc2ccccc2cc1OP(=O)([O-])O	mol11560	O=C(O)c1cc2ccccc2cc1OP(=O)(O)O
5.78	IUPAC digitized pKa	0	-1	O=c1cc(O)[nH]c(Cc2ccccc2)n1,O=c1cc([O-])[nH]c(Cc2ccccc2)[nH+]1	O=c1cc([O-])[nH]c(Cc2ccccc2)n1,O=c1cc(O)[n-]c(Cc2ccccc2)n1	mol11562	O=c1cc(O)[nH]c(Cc2ccccc2)n1
13.24	IUPAC digitized pKa	0	-1	CC(=O)c1c(C)[nH]c2ccccc12	CC(=O)c1c(C)[n-]c2ccccc12	mol11565	CC(=O)c1c(C)[nH]c2ccccc12
10.17	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccc(Cl)cc1	CCOC(=O)[CH-]C(=O)c1ccc(Cl)cc1	mol11567	CCOC(=O)CC(=O)c1ccc(Cl)cc1
10.14	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccc(Br)cc1	CCOC(=O)[CH-]C(=O)c1ccc(Br)cc1	mol11568	CCOC(=O)CC(=O)c1ccc(Br)cc1
3.68	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc(O)c(/C=C\C(=O)O)c1	CC(=O)Nc1ccc([O-])c(/C=C\C(=O)O)c1,CC(=O)Nc1ccc(O)c(/C=C\C(=O)[O-])c1	mol11570	CC(=O)Nc1ccc(O)c(/C=C\C(=O)O)c1
6.79	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1cccc(Cl)c1	CCC(C(=O)[O-])(C(=O)[O-])c1cccc(Cl)c1	mol11571	CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1
6.83	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1cccc(Cl)c1	CCC(C(=O)[O-])(C(=O)[O-])c1cccc(Cl)c1	mol11571	CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1
6.86	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(Cl)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(Cl)cc1	mol11572	CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1
6.9	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(Cl)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(Cl)cc1	mol11572	CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1
9.13	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1	CCOC(=O)[CH-]C(=O)c1ccc([N+](=O)[O-])cc1	mol11573	CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
7.3	IUPAC digitized pKa	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])c([N+](=O)[O-])c2)N1	mol11574	O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1
3.28	IUPAC digitized pKa	0	-1	C[C@@](CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1	C[C@@](CC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1,C[C@@](CC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1	mol11575	CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
5.91	IUPAC digitized pKa	-1	-2	C[C@@](CC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1,C[C@@](CC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1	C[C@@](CC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11575	CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.69	IUPAC digitized pKa	0	-1	COC(=O)C[C@H](C(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)C[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11576	COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.07	IUPAC digitized pKa	0	-1	COC(=O)[C@@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@@H](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11577	COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1
13.0	IUPAC digitized pKa	0	-1	O=c1[nH]c2ccc3c(c2[nH]1)CCCC3	O=c1[n-]c2ccc3c(c2[nH]1)CCCC3,O=c1[n-]c2c3c(ccc2[nH]1)CCCC3	mol11578	O=c1[nH]c2ccc3c(c2[nH]1)CCCC3
12.21	IUPAC digitized pKa	0	-1	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3	O=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11579	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3
12.05	AttenGpKa training set	0	-1	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3	O=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11579	O=c1[nH]c2cc3c(cc2[nH]1)CCCC3
3.9	IUPAC digitized pKa	1	0	CC1(C[C@@H](C(=O)O)c2ccccc2)N=[NH+]1,CC1(C[C@@H](C(=O)[O-])c2ccccc2)[NH+]=[NH+]1	CC1(C[C@@H](C(=O)[O-])c2ccccc2)N=[NH+]1,CC1(C[C@@H](C(=O)O)c2ccccc2)N=N1	mol11581	CC1(CC(C(=O)O)c2ccccc2)N=N1
17.95	IUPAC digitized pKa	-2	-3	N[C@H](Cc1c[nH]c2ccc([O-])cc12)C(=O)[O-],N[C@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)O,N[C@H](Cc1c[n-]c2ccc(O)cc12)C(=O)[O-]	N[C@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)[O-]	mol11582	NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
8.02	IUPAC digitized pKa	0	-1	CC(=O)C(C(C)=O)[C@H]1NC(=O)Nc2nccnc21	CC(=O)C(C(C)=O)[C@H]1[N-]C(=O)Nc2nccnc21,[CH2-]C(=O)C(C(C)=O)[C@H]1NC(=O)Nc2nccnc21,CC(=O)[C-](C(C)=O)[C@H]1NC(=O)Nc2nccnc21,CC(=O)C(C(C)=O)[C@H]1NC(=O)[N-]c2nccnc21	mol11583	CC(=O)C(C(C)=O)C1NC(=O)Nc2nccnc21
2.94	IUPAC digitized pKa	0	-1	C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)O	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)O,C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)[O-]	mol11584	CC(SC(C(=O)O)c1ccccc1)C(=O)O
4.75	IUPAC digitized pKa	-1	-2	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)O,C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)[O-]	C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-]	mol11584	CC(SC(C(=O)O)c1ccccc1)C(=O)O
3.09	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.98	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.28	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
3.31	IUPAC digitized pKa	-1	-2	O=C([O-])CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)[O-])c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
4.13	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
4.06	IUPAC digitized pKa	0	-1	O=C(O)CSC(SCC(=O)O)c1ccccc1	O=C([O-])CSC(SCC(=O)O)c1ccccc1	mol11585	O=C(O)CSC(SCC(=O)O)c1ccccc1
7.32	IUPAC digitized pKa	0	-1	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C	CCOC(=O)c1n[n-]c2c(c1=O)c(=O)n(C)c(=O)n2C	mol11586	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C
7.3200002	OCHEM	0	-1	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C	CCOC(=O)c1n[n-]c2c(c1=O)c(=O)n(C)c(=O)n2C	mol11586	CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C
1.99	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1[N+](=O)[O-]	O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1[N+](=O)[O-]	mol11587	O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-]
8.29	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1[N+](=O)[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-]	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1[N+](=O)[O-]	mol11587	O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-]
1.8	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	mol11588	O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
7.65	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1,O=C([O-])CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1	mol11588	O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
7.0	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]	CC(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	mol11589	CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
2.4	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C(O)C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
6.18	IUPAC digitized pKa	-1	-2	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
10.22	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
2.4000001	OCHEM	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C(O)C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
6.17999982833862	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C(O)C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
10.43	IUPAC digitized pKa	0	-1	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3	S=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11591	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3
10.3	AttenGpKa training set	0	-1	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3	S=c1[n-]c2cc3c(cc2[nH]1)CCCC3	mol11591	S=c1[nH]c2cc3c(cc2[nH]1)CCCC3
5.2	IUPAC digitized pKa	1	0	CC(=O)[C@@H]([NH3+])C(=O)OCc1ccccc1	CC(=O)[C@@H](N)C(=O)OCc1ccccc1	mol11593	CC(=O)C(N)C(=O)OCc1ccccc1
11.0	IUPAC digitized pKa	0	-1	CC(=O)[C@@H](N)C(=O)OCc1ccccc1	CC(=O)[C-](N)C(=O)OCc1ccccc1,[CH2-]C(=O)[C@@H](N)C(=O)OCc1ccccc1	mol11593	CC(=O)C(N)C(=O)OCc1ccccc1
5.19999980926514	QSARToolbox	1	0	CC(=O)[C@@H]([NH3+])C(=O)OCc1ccccc1	CC(=O)[C@@H](N)C(=O)OCc1ccccc1	mol11593	CC(=O)C(N)C(=O)OCc1ccccc1
1.15	IUPAC digitized pKa	1	0	CCOC(=O)C[NH2+]c1cccc(C(=O)O)c1	CCOC(=O)CNc1cccc(C(=O)O)c1,CCOC(=O)C[NH2+]c1cccc(C(=O)[O-])c1	mol11597	CCOC(=O)CNc1cccc(C(=O)O)c1
4.3	IUPAC digitized pKa	0	-1	CCOC(=O)CNc1cccc(C(=O)O)c1,CCOC(=O)C[NH2+]c1cccc(C(=O)[O-])c1	CCOC(=O)CNc1cccc(C(=O)[O-])c1	mol11597	CCOC(=O)CNc1cccc(C(=O)O)c1
4.88	IUPAC digitized pKa	0	-1	CCOC(=O)C[NH2+]c1ccc(C(=O)[O-])cc1,CCOC(=O)CNc1ccc(C(=O)O)cc1	CCOC(=O)CNc1ccc(C(=O)[O-])cc1	mol11598	CCOC(=O)CNc1ccc(C(=O)O)cc1
2.06	IUPAC digitized pKa	1	0	O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)O	O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol11599	O=C(O)CC(NCc1ccccc1)C(=O)O
3.34	IUPAC digitized pKa	0	-1	O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,O=C(O)C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	O=C(O)C[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])C[C@H](NCc1ccccc1)C(=O)O	mol11599	O=C(O)CC(NCc1ccccc1)C(=O)O
9.07	IUPAC digitized pKa	-1	-2	O=C(O)C[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])C[C@H](NCc1ccccc1)C(=O)O	O=C([O-])C[C@H](NCc1ccccc1)C(=O)[O-]	mol11599	O=C(O)CC(NCc1ccccc1)C(=O)O
3.81	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.22	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.3	IUPAC digitized pKa	1	0	CC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.6800000667572	QSARToolbox	0	-1	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol11601	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.2	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
8.17	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
11.79	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
8.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])CN(CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC(=O)O)Cc1ccccc1[O-]	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
2.20000004768372	QSARToolbox	1	0	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1O	O=C(O)C[NH+](CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1O	mol11602	O=C(O)CN(CC(=O)O)Cc1ccccc1O
2.69	IUPAC digitized pKa	1	0	COc1ccccc1[NH+](CC(=O)O)CC(=O)O	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
5.58	IUPAC digitized pKa	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1N(CC(=O)[O-])CC(=O)O,COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
2.85	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1N(CC(=O)[O-])CC(=O)O,COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
5.54	AttenGpKa training set	0	-1	COc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,COc1ccccc1N(CC(=O)O)CC(=O)O	COc1ccccc1N(CC(=O)[O-])CC(=O)O,COc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	mol11603	COc1ccccc1N(CC(=O)O)CC(=O)O
3.46	IUPAC digitized pKa	0	-1	Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1	Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,Cc1cccc(CN(CC(=O)[O-])CC(=O)O)n1,Cc1cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]1	mol11605	Cc1cccc(CN(CC(=O)O)CC(=O)O)n1
8.3	IUPAC digitized pKa	-1	-2	Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,Cc1cccc(CN(CC(=O)[O-])CC(=O)O)n1,Cc1cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]1	Cc1cccc(CN(CC(=O)[O-])CC(=O)[O-])n1	mol11605	Cc1cccc(CN(CC(=O)O)CC(=O)O)n1
6.26	IUPAC digitized pKa	0	-1	Cc1[nH+]cc(CO)c(C=N[C@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C=N[C@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C=[NH+][C@H](C)C(=O)[O-])c1[O-],Cc1ncc(CO)c(C=N[C@H](C)C(=O)O)c1O	Cc1ncc(CO)c(C=N[C@H](C)C(=O)[O-])c1O,Cc1ncc(CO)c(C=N[C@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C)C(=O)[O-])c1[O-]	mol11606	Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O
9.91	IUPAC digitized pKa	-1	-2	Cc1ncc(CO)c(C=N[C@H](C)C(=O)[O-])c1O,Cc1ncc(CO)c(C=N[C@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C)C(=O)[O-])c1[O-]	Cc1ncc(CO)c(C=N[C@H](C)C(=O)[O-])c1[O-]	mol11606	Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O
12.0	IUPAC digitized pKa	0	-1	CCCCN=Cc1ccccc1O,CCCC[NH+]=Cc1ccccc1[O-]	CCCCN=Cc1ccccc1[O-]	mol11607	CCCCN=Cc1ccccc1O
9.02	IUPAC digitized pKa	0	-1	CCCC(=O)N(O)c1ccc(C)cc1	CCCC(=O)N([O-])c1ccc(C)cc1	mol11609	CCCC(=O)N(O)c1ccc(C)cc1
4.01	IUPAC digitized pKa	1	0	CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11612	CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
6.8	IUPAC digitized pKa	1	0	COC(=O)c1cc(O)c(O)c(O)c1C[NH+](C)C	COC(=O)c1cc(O)c(O)c([O-])c1C[NH+](C)C,COC(=O)c1cc([O-])c(O)c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c([O-])c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C	mol2338	COC(=O)c1cc(O)c(O)c(O)c1CN(C)C
6.8000002	OCHEM	1	0	COC(=O)c1cc(O)c(O)c(O)c1C[NH+](C)C	COC(=O)c1cc(O)c(O)c([O-])c1C[NH+](C)C,COC(=O)c1cc([O-])c(O)c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c([O-])c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C	mol2338	COC(=O)c1cc(O)c(O)c(O)c1CN(C)C
6.80000019073486	QSARToolbox	1	0	COC(=O)c1cc(O)c(O)c(O)c1C[NH+](C)C	COC(=O)c1cc(O)c(O)c([O-])c1C[NH+](C)C,COC(=O)c1cc([O-])c(O)c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c([O-])c(O)c1C[NH+](C)C,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C	mol2338	COC(=O)c1cc(O)c(O)c(O)c1CN(C)C
-1.66	IUPAC digitized pKa	2	1	CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2[nH+][nH+][nH]c21	CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2n[nH+][nH]c21,CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2[nH+]n[nH]c21	mol11613	CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21
7.73	IUPAC digitized pKa	0	-1	CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2nn[nH]c21	CCOC(=O)C(C(=O)OCC)[C@H]1NC(=O)Nc2nn[n-]c21	mol11613	CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21
9.5	IUPAC digitized pKa	0	-1	C[S@@+]([O-])c1cccc(C(C)(C)C)c1O	C[S@@+]([O-])c1cccc(C(C)(C)C)c1[O-]	mol11614	C[S+]([O-])c1cccc(C(C)(C)C)c1O
7.68	IUPAC digitized pKa	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
7.54	Baltruschat ChEMBL	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
7.78999996185303	QSARToolbox	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
12.3599996566772	QSARToolbox	-1	-2	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
7.67999982833862	QSARToolbox	0	-1	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	C=CCC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11615	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
8.09	IUPAC digitized pKa	0	-1	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O	CCC1(C2CCCC2)C(=O)[N-]C(=O)NC1=O	mol11616	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O
8.09000015258789	QSARToolbox	0	-1	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O	CCC1(C2CCCC2)C(=O)[N-]C(=O)NC1=O	mol11616	CCC1(C2CCCC2)C(=O)NC(=O)NC1=O
8.0	IUPAC digitized pKa	0	-1	CC=C[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC=C[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11617	CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O
7.82	IUPAC digitized pKa	0	-1	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O	C=C(C)CC1(CCC)C(=O)[N-]C(=O)NC1=O	mol11618	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O
7.82000017166138	QSARToolbox	0	-1	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O	C=C(C)CC1(CCC)C(=O)[N-]C(=O)NC1=O	mol11618	C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O
9.86	IUPAC digitized pKa	0	-1	CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O	mol11619	CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
8.02	IUPAC digitized pKa	1	0	CCc1cccc(C[NH+](C)C)c1O	CCc1cccc(C[NH+](C)C)c1[O-],CCc1cccc(CN(C)C)c1O	mol11620	CCc1cccc(CN(C)C)c1O
8.0200005	OCHEM	1	0	CCc1cccc(C[NH+](C)C)c1O	CCc1cccc(C[NH+](C)C)c1[O-],CCc1cccc(CN(C)C)c1O	mol11620	CCc1cccc(CN(C)C)c1O
8.02000045776367	QSARToolbox	1	0	CCc1cccc(C[NH+](C)C)c1O	CCc1cccc(C[NH+](C)C)c1[O-],CCc1cccc(CN(C)C)c1O	mol11620	CCc1cccc(CN(C)C)c1O
7.71	IUPAC digitized pKa	0	-1	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O	CCC1(N2CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11621	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O
7.71000003814697	QSARToolbox	0	-1	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O	CCC1(N2CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11621	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O
1.63	IUPAC digitized pKa	-1	-2	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCC1	O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCC1	mol11622	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1
2.59	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,O=C(O)C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)O)CCCCC1	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCC1	mol11622	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1
11.24	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCC1	O=C([O-])CN(CC(=O)[O-])C1(C(=O)[O-])CCCCC1	mol11622	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1
1.62999999523163	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCC1	O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCC1	mol11622	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1
8.01	IUPAC digitized pKa	0	-1	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11623	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O
8.01000022888184	QSARToolbox	0	-1	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11623	CCC(CC)C1(CC)C(=O)NC(=O)NC1=O
7.958	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.94	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.088	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.027	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.893	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.819	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.746	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.672	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.594	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.19	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.06	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.82	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.7	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.59	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.95	OCHEM	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.78	Baltruschat ChEMBL	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.8	Baltruschat ChEMBL	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.8899998664856	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.1300001144409	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.59000015258789	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.4200000762939	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.96	AttenGpKa training set	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.42	AttenGpKa training set	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.11	IUPAC digitized pKa	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.08	Datawarrior	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.38	Datawarrior	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.13	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.97	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.0799999	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.1	Baltruschat ChEMBL	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.02	Baltruschat ChEMBL	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.10999965667725	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.6700000762939	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.03999996185303	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.3800001144409	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.89999961853027	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.17	AttenGpKa training set	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.95	IUPAC digitized pKa	0	-1	CCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11626	CCCCCC1(CC)C(=O)NC(=O)NC1=O
7.96	OCHEM	0	-1	CCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11626	CCCCCC1(CC)C(=O)NC(=O)NC1=O
8.0	OCHEM	0	-1	CCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11626	CCCCCC1(CC)C(=O)NC(=O)NC1=O
7.94999980926514	QSARToolbox	0	-1	CCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11626	CCCCCC1(CC)C(=O)NC(=O)NC1=O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.67	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
7.9	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.27	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.02	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.46	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.3	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.55	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
7.8	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.23	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11627	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
4.083	IUPAC digitized pKa	1	0	C[NH+](C)[C@]12CC[C@](C(=O)O)(CC1)CC2	CN(C)[C@]12CC[C@](C(=O)O)(CC1)CC2,C[NH+](C)[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol11628	CN(C)C12CCC(C(=O)O)(CC1)CC2
9.71	IUPAC digitized pKa	0	-1	S=C(S)N(C1CCCC1)C1CCCC1	S=C([S-])N(C1CCCC1)C1CCCC1	mol11630	S=C(S)N(C1CCCC1)C1CCCC1
5.21	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCCCCS(=O)(=O)O,O=C(O)CCCCCCCCCCS(=O)(=O)[O-]	O=C([O-])CCCCCCCCCCS(=O)(=O)[O-]	mol11631	O=C(O)CCCCCCCCCCS(=O)(=O)O
2.94	IUPAC digitized pKa	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)O	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)[O-]	mol11632	CCCCP(=O)(CCCC)C(C)(O)C(=O)O
11.6	IUPAC digitized pKa	-1	-2	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)[O-]	CCCCP(=O)(CCCC)[C@@](C)([O-])C(=O)[O-],CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(=O)[O-],CCC[CH-]P(=O)(CCCC)[C@@](C)([O-])C(=O)O,CCC[CH-]P(=O)([CH-]CCC)[C@@](C)(O)C(=O)O	mol11632	CCCCP(=O)(CCCC)C(C)(O)C(=O)O
5.0	IUPAC digitized pKa	-1	-2	O=C([O-])CCCCCCCCCCP(=O)(O)O,O=C(O)CCCCCCCCCCP(=O)([O-])O	O=C([O-])CCCCCCCCCCP(=O)([O-])O,O=C(O)CCCCCCCCCCP(=O)([O-])[O-]	mol11633	O=C(O)CCCCCCCCCCP(=O)(O)O
8.25	IUPAC digitized pKa	-2	-3	O=C([O-])CCCCCCCCCCP(=O)([O-])O,O=C(O)CCCCCCCCCCP(=O)([O-])[O-]	O=C([O-])CCCCCCCCCCP(=O)([O-])[O-]	mol11633	O=C(O)CCCCCCCCCCP(=O)(O)O
12.2	IUPAC digitized pKa	-1	-2	[O-]c1c(Br)cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c1Br,[O-]c1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br,[O-]c1c(Br)cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c1Br,[O-]c1c(Br)cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c1Br,[O-]c1c(N=Nc2ncc(Br)cc2Br)cc(Br)c(O)c1Br	[O-]c1c(Br)cc(N=Nc2ncc(Br)cc2Br)c([O-])c1Br	mol11634	Oc1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br
12.2	IUPAC digitized pKa	-1	-2	[O-]c1c(Br)cc([NH+]=Nc2ccccn2)c([O-])c1Br,[O-]c1c(Br)cc(N=Nc2ccccn2)c(O)c1Br,[O-]c1c(Br)cc(N=Nc2cccc[nH+]2)c([O-])c1Br,[O-]c1c(Br)cc(N=[NH+]c2ccccn2)c([O-])c1Br,[O-]c1c(N=Nc2ccccn2)cc(Br)c(O)c1Br	[O-]c1c(Br)cc(N=Nc2ccccn2)c([O-])c1Br	mol11635	Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br
12.1	IUPAC digitized pKa	-1	-2	[O-]c1ccc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1ncc(Br)cc1Br,[O-]c1ccc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c1,[O-]c1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1,[O-]c1ccc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c1	[O-]c1ccc(N=Nc2ncc(Br)cc2Br)c([O-])c1	mol11636	Oc1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1
-0.1	IUPAC digitized pKa	1	0	[OH+]=c1cc(-c2ccccc2)cc(Cl)[nH]1	O=c1cc(-c2ccccc2)cc(Cl)[nH]1	mol11637	O=c1cc(-c2ccccc2)cc(Cl)[nH]1
7.32	IUPAC digitized pKa	0	-1	O=c1cc(-c2ccccc2)cc(Cl)[nH]1	O=c1cc(-c2ccccc2)cc(Cl)[n-]1	mol11637	O=c1cc(-c2ccccc2)cc(Cl)[nH]1
11.5	IUPAC digitized pKa	-1	-2	[O-]c1ccc(N=Nc2ccc(Br)cn2)c(O)c1,[O-]c1ccc(N=Nc2ccc(Br)c[nH+]2)c([O-])c1,[O-]c1ccc(N=[NH+]c2ccc(Br)cn2)c([O-])c1,[O-]c1ccc([NH+]=Nc2ccc(Br)cn2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1ccc(Br)cn1	[O-]c1ccc(N=Nc2ccc(Br)cn2)c([O-])c1	mol11638	Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1
12.01	IUPAC digitized pKa	-1	-2	[O-]c1ccc(N=Nc2ccc(Br)cn2)c(O)c1,[O-]c1ccc(N=Nc2ccc(Br)c[nH+]2)c([O-])c1,[O-]c1ccc(N=[NH+]c2ccc(Br)cn2)c([O-])c1,[O-]c1ccc([NH+]=Nc2ccc(Br)cn2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1ccc(Br)cn1	[O-]c1ccc(N=Nc2ccc(Br)cn2)c([O-])c1	mol11638	Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1
7.54	IUPAC digitized pKa	0	-1	O=C(c1cccs1)N(O)c1ccccc1	O=C(c1cccs1)N([O-])c1ccccc1	mol11639	O=C(c1cccs1)N(O)c1ccccc1
7.5	IUPAC digitized pKa	0	-1	O=C(c1cccs1)N(O)c1ccccc1	O=C(c1cccs1)N([O-])c1ccccc1	mol11639	O=C(c1cccs1)N(O)c1ccccc1
7.76	IUPAC digitized pKa	0	-1	COc1ccc(C=C2SC(=S)NC2=O)cc1	COc1ccc(C=C2SC(=S)[N-]C2=O)cc1	mol11640	COc1ccc(C=C2SC(=S)NC2=O)cc1
8.2	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ccccn1)c1ccccc1	O=S(=O)([N-]c1ccccn1)c1ccccc1	mol11642	O=S(=O)(Nc1ccccn1)c1ccccc1
8.1999998	OCHEM	0	-1	O=S(=O)(Nc1ccccn1)c1ccccc1	O=S(=O)([N-]c1ccccn1)c1ccccc1	mol11642	O=S(=O)(Nc1ccccn1)c1ccccc1
8.19999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccccn1)c1ccccc1	O=S(=O)([N-]c1ccccn1)c1ccccc1	mol11642	O=S(=O)(Nc1ccccn1)c1ccccc1
8.3	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)c2ccccc21	C[n+]1ccc(C=N[O-])c2ccccc21	mol11643	C[n+]1ccc(C=NO)c2ccccc21
8.31999969482422	QSARToolbox	1	0	C[n+]1ccc(C=NO)c2ccccc21	C[n+]1ccc(C=N[O-])c2ccccc21	mol11643	C[n+]1ccc(C=NO)c2ccccc21
8.30000019073486	QSARToolbox	1	0	C[n+]1ccc(C=NO)c2ccccc21	C[n+]1ccc(C=N[O-])c2ccccc21	mol11643	C[n+]1ccc(C=NO)c2ccccc21
4.13	IUPAC digitized pKa	0	-1	CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],CC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	mol11644	CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
7.12	IUPAC digitized pKa	-1	-2	CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],CC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O	CC(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol11644	CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
3.19	IUPAC digitized pKa	0	-1	CC(=O)N[C@H](Cc1ccc(O)c(I)c1)C(=O)O	CC(=O)N[C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],CC(=O)N[C@H](Cc1ccc([O-])c(I)c1)C(=O)O	mol11645	CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O
8.83	IUPAC digitized pKa	-1	-2	CC(=O)N[C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],CC(=O)N[C@H](Cc1ccc([O-])c(I)c1)C(=O)O	CC(=O)N[C@H](Cc1ccc([O-])c(I)c1)C(=O)[O-]	mol11645	CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O
7.71	IUPAC digitized pKa	0	-1	C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11646	C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
7.71000003814697	QSARToolbox	0	-1	C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11646	C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
7.69000005722046	QSARToolbox	0	-1	C=C(Br)CC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11646	C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O
3.66	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(CC(=O)O)c1	C[N+](C)(C)c1cccc(CC(=O)[O-])c1	mol2018	C[N+](C)(C)c1cccc(CC(=O)O)c1
3.75	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(CC(=O)O)cc1	C[N+](C)(C)c1ccc(CC(=O)[O-])cc1	mol767	C[N+](C)(C)c1ccc(CC(=O)O)cc1
9.57	IUPAC digitized pKa	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
9.5699997	OCHEM	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
9.56999969482422	QSARToolbox	1	0	C[N+](C)(C)CCc1ccccc1O	C[N+](C)(C)CCc1ccccc1[O-]	mol768	C[N+](C)(C)CCc1ccccc1O
9.43	IUPAC digitized pKa	1	0	C[N+](C)(C)CCc1cccc(O)c1	C[N+](C)(C)CCc1cccc([O-])c1	mol2339	C[N+](C)(C)CCc1cccc(O)c1
9.4300003	OCHEM	1	0	C[N+](C)(C)CCc1cccc(O)c1	C[N+](C)(C)CCc1cccc([O-])c1	mol2339	C[N+](C)(C)CCc1cccc(O)c1
9.43000030517578	QSARToolbox	1	0	C[N+](C)(C)CCc1cccc(O)c1	C[N+](C)(C)CCc1cccc([O-])c1	mol2339	C[N+](C)(C)CCc1cccc(O)c1
9.8	IUPAC digitized pKa	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
9.8000002	OCHEM	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
9.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCc1ccc(O)cc1	C[N+](C)(C)CCc1ccc([O-])cc1	mol2340	C[N+](C)(C)CCc1ccc(O)cc1
3.56	IUPAC digitized pKa	1	0	CCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol11649	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
1.51	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)cc(-c2ccccc2)o1	O=C([O-])c1cc(=O)cc(-c2ccccc2)o1	mol11652	O=C(O)c1cc(=O)cc(-c2ccccc2)o1
10.01	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
11.27	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.99	Datawarrior	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.92	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.55	OCHEM	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.97	OCHEM	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.9899998	OCHEM	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.9	Baltruschat ChEMBL	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.97000026702881	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
10.0100002288818	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
9.93000030517578	QSARToolbox	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
10.0175	AttenGpKa training set	0	-1	Oc1ccccc1-c1ccccc1	[O-]c1ccccc1-c1ccccc1	mol1869	Oc1ccccc1-c1ccccc1
4.23	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.22	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.04	IUPAC digitized pKa	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.24	Datawarrior	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.2399998	OCHEM	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.225	OCHEM	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.23000001907349	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.21999979019165	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.23999977111816	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
5.65000009536743	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
5.25	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
6.44000005722046	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.69999980926514	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.55000019073486	QSARToolbox	0	-1	O=C(O)Cc1cccc2ccccc12	O=C([O-])Cc1cccc2ccccc12	mol1891	O=C(O)Cc1cccc2ccccc12
4.3	IUPAC digitized pKa	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.26	Datawarrior	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.25	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.2600002	OCHEM	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.275	OCHEM	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.26000022888184	QSARToolbox	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
4.30000019073486	QSARToolbox	0	-1	O=C(O)Cc1ccc2ccccc2c1	O=C([O-])Cc1ccc2ccccc2c1	mol1910	O=C(O)Cc1ccc2ccccc2c1
7.56	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1[O-]	mol769	Oc1ccccc1-c1ccccc1O
11.8	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1O	mol769	Oc1ccccc1-c1ccccc1O
8.36	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1[O-]	mol769	Oc1ccccc1-c1ccccc1O
7.5	OCHEM	-1	-2	[O-]c1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1[O-]	mol769	Oc1ccccc1-c1ccccc1O
7.6	AttenGpKa training set	-1	-2	[O-]c1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1[O-]	mol769	Oc1ccccc1-c1ccccc1O
13.7	AttenGpKa training set	0	-1	Oc1ccccc1-c1ccccc1O	[O-]c1ccccc1-c1ccccc1O	mol769	Oc1ccccc1-c1ccccc1O
3.034	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
2.776	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
2.854	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.227	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.334	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.409	IUPAC digitized pKa	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.11	Datawarrior	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.1099999	OCHEM	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.107	OCHEM	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.1	OCHEM	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.10999989509583	QSARToolbox	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.33999991416931	QSARToolbox	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.03	AttenGpKa training set	0	-1	Cc1ccc2ccccc2c1C(=O)O	Cc1ccc2ccccc2c1C(=O)[O-]	mol1923	Cc1ccc2ccccc2c1C(=O)O
3.72	IUPAC digitized pKa	0	-1	Cc1cc(C(=O)O)c2ccccc2c1	Cc1cc(C(=O)[O-])c2ccccc2c1	mol2341	Cc1cc(C(=O)O)c2ccccc2c1
3.72000002861023	QSARToolbox	0	-1	Cc1cc(C(=O)O)c2ccccc2c1	Cc1cc(C(=O)[O-])c2ccccc2c1	mol2341	Cc1cc(C(=O)O)c2ccccc2c1
8.88	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)cc2ccccc12	COC(=O)c1cc([O-])cc2ccccc12	mol2342	COC(=O)c1cc(O)cc2ccccc12
8.75	IUPAC digitized pKa	0	-1	COC(=O)c1cc(O)c2ccccc2c1	COC(=O)c1cc([O-])c2ccccc2c1	mol770	COC(=O)c1cc(O)c2ccccc2c1
4.31	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)O)c2ccccc12	COc1ccc(C(=O)[O-])c2ccccc12	mol771	COc1ccc(C(=O)O)c2ccccc12
4.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c2ccccc12	COc1ccc(C(=O)[O-])c2ccccc12	mol771	COc1ccc(C(=O)O)c2ccccc12
3.8	IUPAC digitized pKa	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
3.82	Datawarrior	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
3.8199999	OCHEM	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
3.8199999332428	QSARToolbox	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
3.79999995231628	QSARToolbox	0	-1	COc1cc2ccccc2cc1C(=O)O	COc1cc2ccccc2cc1C(=O)[O-]	mol2019	COc1cc2ccccc2cc1C(=O)O
7.44	IUPAC digitized pKa	0	-1	Oc1ccc(-c2ccc(O)cc2O)c(O)c1	[O-]c1ccc(-c2ccc(O)cc2O)c(O)c1,[O-]c1cc(O)ccc1-c1ccc(O)cc1O	mol11655	Oc1ccc(-c2ccc(O)cc2O)c(O)c1
10.1	IUPAC digitized pKa	-2	-3	[O-]c1ccc(-c2ccc(O)cc2O)c([O-])c1,[O-]c1ccc(-c2ccc(O)cc2[O-])c(O)c1,[O-]c1ccc(-c2ccc([O-])cc2O)c(O)c1,[O-]c1cc(O)ccc1-c1ccc(O)cc1[O-]	[O-]c1ccc(-c2ccc(O)cc2[O-])c([O-])c1,[O-]c1ccc(-c2ccc([O-])cc2O)c([O-])c1	mol11655	Oc1ccc(-c2ccc(O)cc2O)c(O)c1
7.88000011444092	QSARToolbox	0	-1	Oc1ccc(-c2ccc(O)cc2O)c(O)c1	[O-]c1ccc(-c2ccc(O)cc2O)c(O)c1,[O-]c1cc(O)ccc1-c1ccc(O)cc1O	mol11655	Oc1ccc(-c2ccc(O)cc2O)c(O)c1
7.17	IUPAC digitized pKa	0	-1	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12	CC(=O)c1c([O-])ccc2c(C)cc(=O)oc12	mol11656	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12
7.17000007629395	QSARToolbox	0	-1	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12	CC(=O)c1c([O-])ccc2c(C)cc(=O)oc12	mol11656	CC(=O)c1c(O)ccc2c(C)cc(=O)oc12
8.09	IUPAC digitized pKa	-1	-2	Cc1cc(=O)oc2cc(O)c(CC(=O)[O-])cc12,Cc1cc(=O)oc2cc([O-])c(CC(=O)O)cc12	Cc1cc(=O)oc2cc([O-])c(CC(=O)[O-])cc12	mol11657	Cc1cc(=O)oc2cc(O)c(CC(=O)O)cc12
8.01	IUPAC digitized pKa	0	-1	CCc1cc2c(C)cc(=O)oc2cc1O	CCc1cc2c(C)cc(=O)oc2cc1[O-]	mol11658	CCc1cc2c(C)cc(=O)oc2cc1O
8.0100002	OCHEM	0	-1	CCc1cc2c(C)cc(=O)oc2cc1O	CCc1cc2c(C)cc(=O)oc2cc1[O-]	mol11658	CCc1cc2c(C)cc(=O)oc2cc1O
3.84	IUPAC digitized pKa	0	-1	C[C@@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1	C[C@@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1,C[C@@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1	mol11660	C[C@@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
6.28	IUPAC digitized pKa	-1	-2	C[C@@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1,C[C@@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1	C[C@@]1(C(=O)[O-])C[C@@]1(C(=O)[O-])c1ccccc1	mol11660	C[C@@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
3.61	IUPAC digitized pKa	0	-1	C[C@@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1	C[C@@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1,C[C@@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1	mol11661	C[C@@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
5.33	IUPAC digitized pKa	-1	-2	C[C@@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1,C[C@@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1	C[C@@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol11661	C[C@@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
4.54	IUPAC digitized pKa	0	-1	CC(=CC(=O)O)c1cc(C)cc(C)c1O	CC(=CC(=O)[O-])c1cc(C)cc(C)c1O,CC(=CC(=O)O)c1cc(C)cc(C)c1[O-]	mol11662	CC(=CC(=O)O)c1cc(C)cc(C)c1O
10.43	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](C(C)=O)c1ccccc1	CCOC(=O)[C-](C(C)=O)c1ccccc1,[CH2-]C(=O)[C@@H](C(=O)OCC)c1ccccc1	mol11663	CCOC(=O)C(C(C)=O)c1ccccc1
10.55	IUPAC digitized pKa	0	-1	CCOC(=O)[C@H](C(C)=O)c1ccccc1	CCOC(=O)[C-](C(C)=O)c1ccccc1,[CH2-]C(=O)[C@@H](C(=O)OCC)c1ccccc1	mol11663	CCOC(=O)C(C(C)=O)c1ccccc1
10.73	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccc(C)cc1	CCOC(=O)[CH-]C(=O)c1ccc(C)cc1	mol11664	CCOC(=O)CC(=O)c1ccc(C)cc1
10.7299995422363	QSARToolbox	0	-1	CCOC(=O)CC(=O)c1ccc(C)cc1	CCOC(=O)[CH-]C(=O)c1ccc(C)cc1	mol11664	CCOC(=O)CC(=O)c1ccc(C)cc1
4.14	IUPAC digitized pKa	0	-1	C[C@](CC(=O)O)(Cc1ccccc1)C(=O)O	C[C@](CC(=O)[O-])(Cc1ccccc1)C(=O)O,C[C@](CC(=O)O)(Cc1ccccc1)C(=O)[O-]	mol11665	CC(CC(=O)O)(Cc1ccccc1)C(=O)O
6.49	IUPAC digitized pKa	-1	-2	C[C@](CC(=O)[O-])(Cc1ccccc1)C(=O)O,C[C@](CC(=O)O)(Cc1ccccc1)C(=O)[O-]	C[C@](CC(=O)[O-])(Cc1ccccc1)C(=O)[O-]	mol11665	CC(CC(=O)O)(Cc1ccccc1)C(=O)O
3.47	IUPAC digitized pKa	0	-1	CC[C@@](CC(=O)O)(C(=O)O)c1ccccc1	CC[C@@](CC(=O)O)(C(=O)[O-])c1ccccc1,CC[C@@](CC(=O)[O-])(C(=O)O)c1ccccc1	mol11666	CCC(CC(=O)O)(C(=O)O)c1ccccc1
6.52	IUPAC digitized pKa	-1	-2	CC[C@@](CC(=O)O)(C(=O)[O-])c1ccccc1,CC[C@@](CC(=O)[O-])(C(=O)O)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)[O-])c1ccccc1	mol11666	CCC(CC(=O)O)(C(=O)O)c1ccccc1
4.46	IUPAC digitized pKa	0	-1	COC(=O)[C@@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@@](C)(CC(=O)[O-])c1ccccc1	mol11667	COC(=O)C(C)(CC(=O)O)c1ccccc1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@@](C)(CC(=O)[O-])c1ccccc1	mol11667	COC(=O)C(C)(CC(=O)O)c1ccccc1
4.15	IUPAC digitized pKa	0	-1	COC(=O)C[C@@](C)(C(=O)O)c1ccccc1	COC(=O)C[C@@](C)(C(=O)[O-])c1ccccc1	mol11668	COC(=O)CC(C)(C(=O)O)c1ccccc1
11.12	IUPAC digitized pKa	0	-1	CCOC(=O)CC(=O)c1ccc(OC)cc1	CCOC(=O)[CH-]C(=O)c1ccc(OC)cc1	mol11669	CCOC(=O)CC(=O)c1ccc(OC)cc1
11.1199998855591	QSARToolbox	0	-1	CCOC(=O)CC(=O)c1ccc(OC)cc1	CCOC(=O)[CH-]C(=O)c1ccc(OC)cc1	mol11669	CCOC(=O)CC(=O)c1ccc(OC)cc1
4.12	IUPAC digitized pKa	0	-1	CC(CC(=O)O)(CC(=O)O)c1ccccc1	CC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11670	CC(CC(=O)O)(CC(=O)O)c1ccccc1
6.17	IUPAC digitized pKa	-1	-2	CC(CC(=O)[O-])(CC(=O)O)c1ccccc1	CC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1	mol11670	CC(CC(=O)O)(CC(=O)O)c1ccccc1
4.09999990463257	QSARToolbox	0	-1	CC(CC(=O)O)(CC(=O)O)c1ccccc1	CC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11670	CC(CC(=O)O)(CC(=O)O)c1ccccc1
7.21	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1cccc(C)c1	CCC(C(=O)[O-])(C(=O)[O-])c1cccc(C)c1	mol11671	CCC(C(=O)O)(C(=O)O)c1cccc(C)c1
7.24	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1cccc(C)c1	CCC(C(=O)[O-])(C(=O)[O-])c1cccc(C)c1	mol11671	CCC(C(=O)O)(C(=O)O)c1cccc(C)c1
7.26	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(C)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(C)cc1	mol11672	CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1
7.29	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(C)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(C)cc1	mol11672	CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1
7.24	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(OC)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(OC)cc1	mol11673	CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1
7.27	IUPAC digitized pKa	-1	-2	CCC(C(=O)[O-])(C(=O)O)c1ccc(OC)cc1	CCC(C(=O)[O-])(C(=O)[O-])c1ccc(OC)cc1	mol11673	CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1
4.8	IUPAC digitized pKa	0	-1	C[C@@H](CCCC(=O)O)c1ccccc1	C[C@@H](CCCC(=O)[O-])c1ccccc1	mol11675	CC(CCCC(=O)O)c1ccccc1
4.80000019073486	QSARToolbox	0	-1	C[C@@H](CCCC(=O)O)c1ccccc1	C[C@@H](CCCC(=O)[O-])c1ccccc1	mol11675	CC(CCCC(=O)O)c1ccccc1
3.58	IUPAC digitized pKa	0	-1	CCCCc1ccc([C@H](O)C(=O)O)cc1	CCCCc1ccc([C@H](O)C(=O)[O-])cc1	mol11676	CCCCc1ccc(C(O)C(=O)O)cc1
3.57999992370605	QSARToolbox	0	-1	CCCCc1ccc([C@H](O)C(=O)O)cc1	CCCCc1ccc([C@H](O)C(=O)[O-])cc1	mol11676	CCCCc1ccc(C(O)C(=O)O)cc1
5.47	IUPAC digitized pKa	0	-1	CCCC(=O)c1c(O)oc(CCC)cc1=O	CCCC(=O)c1c([O-])oc(CCC)cc1=O	mol11677	CCCC(=O)c1c(O)oc(CCC)cc1=O
10.74	IUPAC digitized pKa	0	-1	CCCCc1cc(C)c(O)cc1C	CCCCc1cc(C)c([O-])cc1C	mol2344	CCCCc1cc(C)c(O)cc1C
12.04	IUPAC digitized pKa	0	-1	Cc1cc(C)c(O)c(C(C)(C)C)c1	Cc1cc(C)c([O-])c(C(C)(C)C)c1	mol775	Cc1cc(C)c(O)c(C(C)(C)C)c1
12.3999996185303	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(C)(C)C)c1	Cc1cc(C)c([O-])c(C(C)(C)C)c1	mol775	Cc1cc(C)c(O)c(C(C)(C)C)c1
11.1	IUPAC digitized pKa	0	-1	CC(C)c1cccc(C(C)C)c1O	CC(C)c1cccc(C(C)C)c1[O-]	mol2345	CC(C)c1cccc(C(C)C)c1O
11.1000003814697	QSARToolbox	0	-1	CC(C)c1cccc(C(C)C)c1O	CC(C)c1cccc(C(C)C)c1[O-]	mol2345	CC(C)c1cccc(C(C)C)c1O
10.89	AttenGpKa training set	0	-1	CC(C)c1cccc(C(C)C)c1O	CC(C)c1cccc(C(C)C)c1[O-]	mol2345	CC(C)c1cccc(C(C)C)c1O
10.91	IUPAC digitized pKa	0	-1	CCCc1ccc(O)c(CCC)c1	CCCc1ccc([O-])c(CCC)c1	mol2022	CCCc1ccc(O)c(CCC)c1
11.25	IUPAC digitized pKa	0	-1	CCCc1cccc(CCC)c1O	CCCc1cccc(CCC)c1[O-]	mol776	CCCc1cccc(CCC)c1O
10.66	IUPAC digitized pKa	0	-1	CCCCCCc1ccccc1O	CCCCCCc1ccccc1[O-]	mol779	CCCCCCc1ccccc1O
3.3	IUPAC digitized pKa	-1	-2	O=C([O-])C1(OC2(C(=O)O)CCCC2)CCCC1	O=C([O-])C1(OC2(C(=O)[O-])CCCC2)CCCC1	mol11680	O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1
6.0	IUPAC digitized pKa	0	-1	O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1	O=C([O-])C1(OC2(C(=O)O)CCCC2)CCCC1	mol11680	O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1
4.29	IUPAC digitized pKa	0	-1	CC(C)(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol11681	CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1
6.08	IUPAC digitized pKa	-1	-2	CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	CC(C)(C)[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	mol11681	CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1
5.3	IUPAC digitized pKa	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
4.89	Datawarrior	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
4.9	OCHEM	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
4.8899999	OCHEM	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
5.30999994277954	QSARToolbox	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
5.30000019073486	QSARToolbox	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
4.85	AttenGpKa training set	0	-1	CCCCCCCCCCCC(=O)O	CCCCCCCCCCCC(=O)[O-]	mol780	CCCCCCCCCCCC(=O)O
2.95	IUPAC digitized pKa	0	-1	O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1	O=c1cnc2c(=O)[n-]c(=O)n(-c3ccccc3)c2[nH]1,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[n-]1	mol11686	O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1
9.46	IUPAC digitized pKa	1	0	O=c1c[nH+]c2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1	O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1	mol11686	O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1
2.59	IUPAC digitized pKa	0	-1	O=C(O)c1cc(=O)cc(-c2ccccc2)s1	O=C([O-])c1cc(=O)cc(-c2ccccc2)s1	mol11687	O=C(O)c1cc(=O)cc(-c2ccccc2)s1
2.75	IUPAC digitized pKa	0	-1	O=C(O)C(=O)C=[S@@]1SCC=C1c1ccccc1	O=C([O-])C(=O)C=[S@@]1SCC=C1c1ccccc1	mol11688	O=C(O)C(=O)C=S1SCC=C1c1ccccc1
3.848	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.84800004959106	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
10.96	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1ccc(Br)cc1	[O-]c1ccccc1-c1ccc(Br)cc1	mol782	Oc1ccccc1-c1ccc(Br)cc1
10.92	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1ccc(I)cc1	[O-]c1ccccc1-c1ccc(I)cc1	mol783	Oc1ccccc1-c1ccc(I)cc1
10.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2O)cc1	O=[N+]([O-])c1ccc(-c2ccccc2[O-])cc1	mol784	O=[N+]([O-])c1ccc(-c2ccccc2O)cc1
6.74	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O	O=[N+]([O-])c1ccc(-c2ccccc2)cc1[O-]	mol785	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O
6.73	OCHEM	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O	O=[N+]([O-])c1ccc(-c2ccccc2)cc1[O-]	mol785	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O	O=[N+]([O-])c1ccc(-c2ccccc2)cc1[O-]	mol785	O=[N+]([O-])c1ccc(-c2ccccc2)cc1O
6.73	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O	O=[N+]([O-])c1cc(-c2ccccc2)ccc1[O-]	mol786	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
6.73000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O	O=[N+]([O-])c1cc(-c2ccccc2)ccc1[O-]	mol786	O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
7.8	IUPAC digitized pKa	0	-1	[O-]c1ccccc1/N=[NH+]/c1ccccc1O,[O-]c1ccccc1/[NH+]=[NH+]/c1ccccc1[O-],Oc1ccccc1/N=N/c1ccccc1O,[O-]c1ccccc1/[NH+]=N/c1ccccc1O	[O-]c1ccccc1/N=N/c1ccccc1O,[O-]c1ccccc1/N=[NH+]/c1ccccc1[O-]	mol787	Oc1ccccc1/N=N/c1ccccc1O
11.5	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1/N=N/c1ccccc1O,[O-]c1ccccc1/N=[NH+]/c1ccccc1[O-]	[O-]c1ccccc1/N=N/c1ccccc1[O-]	mol787	Oc1ccccc1/N=N/c1ccccc1O
8.0	IUPAC digitized pKa	0	-1	O=C(c1cccnc1)N(O)c1ccccc1,O=C(c1ccc[nH+]c1)N([O-])c1ccccc1	O=C(c1cccnc1)N([O-])c1ccccc1	mol11692	O=C(c1cccnc1)N(O)c1ccccc1
5.81	IUPAC digitized pKa	0	-1	O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1	O=c1[n-]c2c(ncn2Cc2ccccc2)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn(Cc3ccccc3)c2[nH]1	mol11694	O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1
6.6	IUPAC digitized pKa	0	-1	Oc1ccc(N=Nc2ccccc2O)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2ccccc2O)c([O-])c1,[O-]c1ccc(N=[NH+]c2ccccc2O)c(O)c1,[O-]c1ccc([NH+]=Nc2ccccc2O)c(O)c1,[O-]c1ccccc1[NH+]=Nc1ccc(O)cc1O,[O-]c1ccccc1[NH+]=[NH+]c1ccc(O)cc1[O-],[O-]c1ccc([NH+]=[NH+]c2ccccc2[O-])c(O)c1,[O-]c1ccccc1N=[NH+]c1ccc(O)cc1O,[O-]c1cc(O)ccc1[NH+]=Nc1ccccc1O,[O-]c1cc(O)ccc1N=[NH+]c1ccccc1O	[O-]c1ccc([NH+]=Nc2ccccc2O)c([O-])c1,[O-]c1ccccc1N=Nc1ccc(O)cc1O,[O-]c1cc(O)ccc1N=Nc1ccccc1O,[O-]c1cc(O)ccc1N=[NH+]c1ccccc1[O-],[O-]c1ccccc1N=[NH+]c1ccc(O)cc1[O-],[O-]c1ccc([NH+]=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1ccc([NH+]=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc(N=Nc2ccccc2O)c(O)c1,[O-]c1ccc(N=[NH+]c2ccccc2[O-])c(O)c1,[O-]c1ccc(N=[NH+]c2ccccc2O)c([O-])c1	mol11695	Oc1ccc(N=Nc2ccccc2O)c(O)c1
8.7	IUPAC digitized pKa	-1	-2	[O-]c1ccc([NH+]=Nc2ccccc2O)c([O-])c1,[O-]c1ccccc1N=Nc1ccc(O)cc1O,[O-]c1cc(O)ccc1N=Nc1ccccc1O,[O-]c1cc(O)ccc1N=[NH+]c1ccccc1[O-],[O-]c1ccccc1N=[NH+]c1ccc(O)cc1[O-],[O-]c1ccc([NH+]=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1ccc([NH+]=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc(N=Nc2ccccc2O)c(O)c1,[O-]c1ccc(N=[NH+]c2ccccc2[O-])c(O)c1,[O-]c1ccc(N=[NH+]c2ccccc2O)c([O-])c1	[O-]c1ccccc1N=Nc1ccc(O)cc1[O-],[O-]c1ccc(N=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1ccc(N=Nc2ccccc2O)c([O-])c1,[O-]c1ccc(N=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc([NH+]=Nc2ccccc2[O-])c([O-])c1	mol11695	Oc1ccc(N=Nc2ccccc2O)c(O)c1
12.2	IUPAC digitized pKa	-2	-3	[O-]c1ccccc1N=Nc1ccc(O)cc1[O-],[O-]c1ccc(N=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1ccc(N=Nc2ccccc2O)c([O-])c1,[O-]c1ccc(N=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc([NH+]=Nc2ccccc2[O-])c([O-])c1	[O-]c1ccc(N=Nc2ccccc2[O-])c([O-])c1	mol11695	Oc1ccc(N=Nc2ccccc2O)c(O)c1
11.48	IUPAC digitized pKa	0	-1	Nc1ccc(-c2ccccc2O)cc1,[NH3+]c1ccc(-c2ccccc2[O-])cc1	Nc1ccc(-c2ccccc2[O-])cc1	mol11696	Nc1ccc(-c2ccccc2O)cc1
11.4	OCHEM	0	-1	Nc1ccc(-c2ccccc2O)cc1,[NH3+]c1ccc(-c2ccccc2[O-])cc1	Nc1ccc(-c2ccccc2[O-])cc1	mol11696	Nc1ccc(-c2ccccc2O)cc1
4.59	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2O)cc1	Nc1ccc(-c2ccccc2O)cc1,[NH3+]c1ccc(-c2ccccc2[O-])cc1	mol11696	Nc1ccc(-c2ccccc2O)cc1
11.41	IUPAC digitized pKa	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
11.55	IUPAC digitized pKa	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
11.6000003814697	QSARToolbox	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
11.5500001907349	QSARToolbox	0	-1	[O-]N(N=[NH+]c1ccccc1)c1ccccc1,ON(N=Nc1ccccc1)c1ccccc1,[O-]N([NH+]=Nc1ccccc1)c1ccccc1	[O-]N(N=Nc1ccccc1)c1ccccc1	mol11697	ON(N=Nc1ccccc1)c1ccccc1
9.31	IUPAC digitized pKa	0	-1	CC(=O)Nc1cc(O)cc2ccccc12	CC(=O)Nc1cc([O-])cc2ccccc12	mol11698	CC(=O)Nc1cc(O)cc2ccccc12
9.3	OCHEM	0	-1	CC(=O)Nc1cc(O)cc2ccccc12	CC(=O)Nc1cc([O-])cc2ccccc12	mol11698	CC(=O)Nc1cc(O)cc2ccccc12
8.87	IUPAC digitized pKa	0	-1	CC(=O)Nc1cc(O)c2ccccc2c1	CC(=O)Nc1cc([O-])c2ccccc2c1	mol11699	CC(=O)Nc1cc(O)c2ccccc2c1
11.38	IUPAC digitized pKa	-1	-2	Cc1ccnc(N=Nc2ccc(O)cc2[O-])c1,Cc1ccnc(N=Nc2ccc([O-])cc2O)c1,Cc1ccnc(N=[NH+]c2ccc([O-])cc2[O-])c1,Cc1ccnc([NH+]=Nc2ccc([O-])cc2[O-])c1,Cc1cc[nH+]c(N=Nc2ccc([O-])cc2[O-])c1	Cc1ccnc(N=Nc2ccc([O-])cc2[O-])c1	mol11700	Cc1ccnc(N=Nc2ccc(O)cc2O)c1
11.38	IUPAC digitized pKa	-1	-2	Cc1ccc(N=[NH+]c2ccc([O-])cc2[O-])nc1,Cc1ccc(N=Nc2ccc([O-])cc2O)nc1,Cc1ccc(N=Nc2ccc([O-])cc2[O-])[nH+]c1,Cc1ccc(N=Nc2ccc(O)cc2[O-])nc1,Cc1ccc([NH+]=Nc2ccc([O-])cc2[O-])nc1	Cc1ccc(N=Nc2ccc([O-])cc2[O-])nc1	mol11701	Cc1ccc(N=Nc2ccc(O)cc2O)nc1
1.72	IUPAC digitized pKa	0	-1	O=P(O)(c1ccccc1)c1ccccc1	O=P([O-])(c1ccccc1)c1ccccc1	mol11702	O=P(O)(c1ccccc1)c1ccccc1
0.68	IUPAC digitized pKa	0	-1	O=[P@@](O)(Oc1ccccc1)c1ccccc1	O=[P@@]([O-])(Oc1ccccc1)c1ccccc1	mol11703	O=P(O)(Oc1ccccc1)c1ccccc1
1.86	IUPAC digitized pKa	0	-1	CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O	CCOC(=O)c1c(-c2ccccc2)[n-]oc1=O	mol11704	CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O
6.47	IUPAC digitized pKa	0	-1	Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-]	Cc1[n-]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-]	mol11706	Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-]
0.26	IUPAC digitized pKa	0	-1	O=P(O)(Oc1ccccc1)Oc1ccccc1	O=P([O-])(Oc1ccccc1)Oc1ccccc1	mol11707	O=P(O)(Oc1ccccc1)Oc1ccccc1
1.95	AttenGpKa training set	0	-1	O=P(O)(Oc1ccccc1)Oc1ccccc1	O=P([O-])(Oc1ccccc1)Oc1ccccc1	mol11707	O=P(O)(Oc1ccccc1)Oc1ccccc1
1.61	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O	O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O	mol11708	O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O
2.2	IUPAC digitized pKa	-1	-2	O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)O	O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O	mol11708	O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O
3.18	IUPAC digitized pKa	-2	-3	O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C(O)C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O	O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)[O-]	mol11708	O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O
8.61	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C([O-])CN(CC(=O)O)c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c(O)cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C(O)CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c(O)cc1C(=O)[O-]	O=C([O-])CN(CC(=O)O)c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1cc(C(=O)[O-])c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)O)c([O-])cc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)[O-])c([O-])cc1C(=O)O,O=C([O-])CN(CC(=O)[O-])c1cc(C(=O)[O-])c(O)cc1C(=O)[O-]	mol11708	O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O
4.57	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	CC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1	mol11715	CC(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
3.49	IUPAC digitized pKa	0	-1	O=C(O)CC[C@@H](NC(=O)c1ccccc1)C(=O)O	O=C(O)CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)O	mol11716	O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O
4.99	IUPAC digitized pKa	-1	-2	O=C(O)CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)O	O=C([O-])CC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11716	O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O
1.45	IUPAC digitized pKa	1	0	O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
2.39	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C(O)C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)O)[C@H](C(=O)O)c1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccccc1,O=C([O-])C[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C(O)CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
9.26	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@H](C(=O)O)c1ccccc1,O=C([O-])CN(CC(=O)O)[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1	O=C([O-])CN(CC(=O)[O-])[C@H](C(=O)[O-])c1ccccc1	mol11718	O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1
3.3	IUPAC digitized pKa	0	-1	CC[C@](CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@](CC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1,CC[C@](CC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1	mol11719	CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
5.92	IUPAC digitized pKa	-1	-2	CC[C@](CC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1,CC[C@](CC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@](CC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11719	CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.27	IUPAC digitized pKa	0	-1	COC(=O)[C@](C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11720	COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
4.26999998092651	QSARToolbox	0	-1	COC(=O)[C@](C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11720	COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
3.7	IUPAC digitized pKa	0	-1	COC(=O)C[C@@](C)(C(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)C[C@@](C)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol11721	COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.01	IUPAC digitized pKa	0	-1	C[C@](CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	C[C@](CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-],C[C@](CC(=O)[O-])(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	mol11722	CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
6.13	IUPAC digitized pKa	-1	-2	C[C@](CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-],C[C@](CC(=O)[O-])(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	C[C@](CC(=O)[O-])(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol11722	CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
16.9	IUPAC digitized pKa	-1	-2	Cc1cccc2[nH]cc(C[C@@H](N)C(=O)[O-])c12,Cc1cccc2[n-]cc(C[C@@H](N)C(=O)O)c12	Cc1cccc2[n-]cc(C[C@@H](N)C(=O)[O-])c12	mol11723	Cc1cccc2[nH]cc(CC(N)C(=O)O)c12
16.7	IUPAC digitized pKa	-1	-2	COc1ccc2c(C[C@@H](N)C(=O)[O-])c[nH]c2c1,COc1ccc2c(C[C@@H](N)C(=O)O)c[n-]c2c1	COc1ccc2c(C[C@@H](N)C(=O)[O-])c[n-]c2c1	mol11724	COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1
10.78	IUPAC digitized pKa	0	-1	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3	Cn1c(=S)[n-]c2cc3c(cc21)CCCC3	mol11725	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3
10.65	AttenGpKa training set	0	-1	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3	Cn1c(=S)[n-]c2cc3c(cc21)CCCC3	mol11725	Cn1c(=S)[nH]c2cc3c(cc21)CCCC3
8.66	IUPAC digitized pKa	0	-1	Oc1ccc(C2CCCCC2)cc1Cl	[O-]c1ccc(C2CCCCC2)cc1Cl	mol2348	Oc1ccc(C2CCCCC2)cc1Cl
5.56	IUPAC digitized pKa	1	0	CCOC(=O)C(C(=O)OCC)[n+]1ccccc1	CCOC(=O)[C-](C(=O)OCC)[n+]1ccccc1	mol11728	CCOC(=O)[C-](C(=O)OCC)[n+]1ccccc1
7.5	IUPAC digitized pKa	0	-1	COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)C[NH3+],COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN	COC(=O)[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)NC(=O)CN	mol11730	COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN
3.758	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
3.76	Datawarrior	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
5.69999980926514	QSARToolbox	0	-1	CC(C)(C)c1ccc(SCC(=O)O)cc1	CC(C)(C)c1ccc(SCC(=O)[O-])cc1	mol789	CC(C)(C)c1ccc(SCC(=O)O)cc1
7.5	IUPAC digitized pKa	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.36	Baltruschat ChEMBL	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.34999990463257	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
7.51000022888184	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11732	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
2.773	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)O)cc1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11733	CC(C)(C)c1ccc([S+]([O-])CC(=O)O)cc1
2.76999998092651	QSARToolbox	0	-1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)O)cc1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol11733	CC(C)(C)c1ccc([S+]([O-])CC(=O)O)cc1
2.598	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol2349	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1
2.59999990463257	QSARToolbox	0	-1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)[O-])cc1	mol2349	CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1
9.89	IUPAC digitized pKa	-1	-2	Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])[C@@H](C)O)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)O)c1O,Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)O)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1[O-]	Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)O)c1[O-]	mol11734	Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1O
4.5	IUPAC digitized pKa	1	0	CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11736	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.65000009536743	QSARToolbox	1	0	CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11736	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.08	IUPAC digitized pKa	2	1	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(=[OH+])NCC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)NCC(=[OH+])NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=[OH+])NCC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol11737	CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.18	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol11737	CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
3.25	IUPAC digitized pKa	1	0	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol11738	CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.86	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],CC(=O)NCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O	mol11738	CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
8.08	IUPAC digitized pKa	0	-1	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
7.8	Baltruschat ChEMBL	0	-1	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
7.92	Baltruschat ChEMBL	0	-1	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
8.07999992370606	QSARToolbox	0	-1	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
12.6000003814697	QSARToolbox	2	1	C=CCC1([C@H](C)CCC)C(=O)NC(=[OH+])NC1=[OH+],C=CCC1([C@H](C)CCC)C(=[OH+])NC(=O)NC1=[OH+]	C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=[OH+],C=CCC1([C@H](C)CCC)C(=O)NC(=[OH+])NC1=O	mol11739	C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
7.79	IUPAC digitized pKa	0	-1	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O	C=C(C)CC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11740	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O
7.78999996185303	QSARToolbox	0	-1	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O	C=C(C)CC1(CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11740	C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O
3.02	IUPAC digitized pKa	2	1	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.85	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
8.11	IUPAC digitized pKa	0	-1	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
4.05	IUPAC digitized pKa	1	0	CC[NH2+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,CCNc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	mol11742	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C
13.0	IUPAC digitized pKa	0	-1	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1C,CCNc1nc(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1C,CC[N-]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	mol11742	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C
3.92	IUPAC digitized pKa	1	0	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]c1N(C)C,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1[NH+](C)C	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C	mol11743	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C
13.0	IUPAC digitized pKa	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C	Cc1cn([C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)nc1N(C)C,Cc1cn([C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)nc1N(C)C	mol11743	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C
8.14	IUPAC digitized pKa	0	-1	CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O	CCC1([C@H](C)CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11746	CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
8.14000034332275	QSARToolbox	0	-1	CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O	CCC1([C@H](C)CC(C)C)C(=O)[N-]C(=O)NC1=O	mol11746	CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
7.79	IUPAC digitized pKa	0	-1	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11747	CCCCCCC1(CC)C(=O)NC(=O)NC1=O
7.78999996185303	QSARToolbox	0	-1	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol11747	CCCCCCC1(CC)C(=O)NC(=O)NC1=O
1.9	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.45	IUPAC digitized pKa	0	-1	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.05	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.66	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.4	IUPAC digitized pKa	0	-1	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.96	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.35	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.66	IUPAC digitized pKa	0	-1	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.07	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.45	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11748	O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.8	IUPAC digitized pKa	1	0	O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.76	IUPAC digitized pKa	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.84	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.47	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.4	IUPAC digitized pKa	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.5	IUPAC digitized pKa	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.67	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.16	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	1	0	O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.835	AttenGpKa training set	-3	-4	O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.865	AttenGpKa training set	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.305	AttenGpKa training set	0	-1	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11749	O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.2	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
3.18	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)O)CC(=O)O	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
7.52	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
9.26	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)[O-]	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
11.24	IUPAC digitized pKa	-4	-5	O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)CN(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])C[C@@H]([O-])[C@H]([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H]([O-])[C@H](O)CN(CC(=O)[O-])CC(=O)[O-]	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
11.79	IUPAC digitized pKa	-5	-6	O=C([O-])CN(CC(=O)[O-])C[C@@H]([O-])[C@H]([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H]([O-])[C@H](O)CN(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])C[C@@H]([O-])[C@H]([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol11750	O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O
1.8	IUPAC digitized pKa	2	1	CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	CCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11751	CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.64	IUPAC digitized pKa	-1	-2	CCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	CCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O	mol11751	CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
10.04	IUPAC digitized pKa	-2	-3	CCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O	CCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11751	CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	2	1	CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	CCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11751	CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
5.9	IUPAC digitized pKa	0	-1	O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1,O=C1C=CC(=[NH+]c2c(Cl)cc([O-])cc2Cl)C=C1	O=C1C=CC(=Nc2c(Cl)cc([O-])cc2Cl)C=C1	mol11755	O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1
7.68	IUPAC digitized pKa	0	-1	O=C1NC(=S)S/C1=C\C=C\c1ccccc1	O=C1[N-]C(=S)S/C1=C\C=C\c1ccccc1	mol11761	O=C1NC(=S)SC1=C/C=C/c1ccccc1
8.55	IUPAC digitized pKa	0	-1	O=C(CC(=O)c1ccc[se]1)c1ccccn1	O=C([CH-]C(=O)c1ccc[se]1)c1ccccn1	mol11762	O=C(CC(=O)c1ccc[se]1)c1ccccn1
0.2	IUPAC digitized pKa	0	-1	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	mol11764	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
3.89000010490417	QSARToolbox	0	-1	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	mol11764	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
-0.12	AttenGpKa training set	0	-1	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	O=P([O-])(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	mol11764	O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
10.52	IUPAC digitized pKa	0	-1	ON(N=Nc1ccccc1Cl)c1ccccc1,[O-]N([NH+]=Nc1ccccc1Cl)c1ccccc1,[O-]N(N=[NH+]c1ccccc1Cl)c1ccccc1	[O-]N(N=Nc1ccccc1Cl)c1ccccc1	mol11768	ON(N=Nc1ccccc1Cl)c1ccccc1
10.72	IUPAC digitized pKa	0	-1	[O-]N(N=[NH+]c1ccc(Cl)cc1)c1ccccc1,[O-]N([NH+]=Nc1ccc(Cl)cc1)c1ccccc1,ON(N=Nc1ccc(Cl)cc1)c1ccccc1	[O-]N(N=Nc1ccc(Cl)cc1)c1ccccc1	mol11769	ON(N=Nc1ccc(Cl)cc1)c1ccccc1
10.65	IUPAC digitized pKa	0	-1	[O-]N([NH+]=Nc1ccccc1)c1ccc(Cl)cc1,ON(N=Nc1ccccc1)c1ccc(Cl)cc1,[O-]N(N=[NH+]c1ccccc1)c1ccc(Cl)cc1	[O-]N(N=Nc1ccccc1)c1ccc(Cl)cc1	mol11770	ON(N=Nc1ccccc1)c1ccc(Cl)cc1
10.86	IUPAC digitized pKa	0	-1	[O-]N([NH+]=Nc1ccc(Br)cc1)c1ccccc1,ON(N=Nc1ccc(Br)cc1)c1ccccc1,[O-]N(N=[NH+]c1ccc(Br)cc1)c1ccccc1	[O-]N(N=Nc1ccc(Br)cc1)c1ccccc1	mol11771	ON(N=Nc1ccc(Br)cc1)c1ccccc1
7.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2)c1	mol792	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1
7.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.41	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
6.66	OCHEM	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.4099998	OCHEM	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
7.40999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol2350	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
6.94	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.91	Datawarrior	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
7.93	OCHEM	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.9099998	OCHEM	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.8899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.94000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.915	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol793	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1
6.2	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.63	Datawarrior	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.6300001	OCHEM	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.69999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.38	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol794	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1
7.53	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(N=Nc2ccccc2)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccccc2)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccccc2)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccccc2)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccccc2)c1	mol11772	O=S(=O)(O)c1ccc(O)c(N=Nc2ccccc2)c1
2.5	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([P@@](=O)(O)Oc2ccccc2)cc1	O=[N+]([O-])c1ccc([P@@](=O)([O-])Oc2ccccc2)cc1	mol11773	O=[N+]([O-])c1ccc(P(=O)(O)Oc2ccccc2)cc1
7.62	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc([NH+]=[NH+]c2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc(O)c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])c(O)c2)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c([O-])c2)cc1,O=S(=O)(O)c1ccc(N=[NH+]c2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])c(O)c2)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc(O)c([O-])c2)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])c(O)c2)cc1,O=S(=O)(O)c1ccc([NH+]=Nc2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1	O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])c([O-])c2)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c(O)c2)cc1	mol11775	O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1
12.62	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])c([O-])c2)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c([O-])c2)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c(O)c2)cc1	O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c([O-])c2)cc1	mol11775	O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1
0.1	IUPAC digitized pKa	1	0	O=S(=O)(O)c1ccc(O)c([NH+]=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=[NH+]c2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=[NH+]c2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc(O)c([NH+]=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c([NH+]=Nc2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc(O)c(N=[NH+]c2ccc(O)cc2O)c1	O=S(=O)(O)c1ccc(O)c([NH+]=Nc2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc(O)c([NH+]=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c([NH+]=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc(O)c([NH+]=Nc2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc(O)c(N=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc(O)c(N=[NH+]c2ccc(O)cc2[O-])c1	mol11778	O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1
6.14	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2[O-])c1	O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc([O-])cc2[O-])c1	mol11778	O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1
7.72	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc(O)c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc(O)cc2O)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc(O)cc2O)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)cc2O)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc(O)cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc([O-])cc2O)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc([O-])cc2O)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])cc2[O-])c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc([O-])cc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc([O-])cc2[O-])c1	mol11778	O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1
6.19	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	mol11779	Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
8.52	IUPAC digitized pKa	0	-1	O=C(CS)Nc1ccc2ccccc2c1	O=C(C[S-])Nc1ccc2ccccc2c1	mol11780	O=C(CS)Nc1ccc2ccccc2c1
8.39	IUPAC digitized pKa	0	-1	O=C(CS)Nc1ccc2ccccc2c1	O=C(C[S-])Nc1ccc2ccccc2c1	mol11780	O=C(CS)Nc1ccc2ccccc2c1
8.21	IUPAC digitized pKa	0	-1	O=C(CS)Nc1ccc2ccccc2c1	O=C(C[S-])Nc1ccc2ccccc2c1	mol11780	O=C(CS)Nc1ccc2ccccc2c1
8.31	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.22	Datawarrior	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
9.1	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.2200003	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.1899995803833	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.15999984741211	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.3100004196167	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
8.4	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)c1ccccc1	O=S(=O)([N-]c1ccccc1)c1ccccc1	mol795	O=S(=O)(Nc1ccccc1)c1ccccc1
6.97	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	mol11786	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
6.885	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	mol11786	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
9.99	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc([NH+]=NN([O-])c2ccccc2)cc1,O=S(=O)([O-])c1ccc(N=NN(O)c2ccccc2)cc1,O=S(=O)([O-])c1ccc(N=[NH+]N([O-])c2ccccc2)cc1,O=S(=O)(O)c1ccc(N=NN([O-])c2ccccc2)cc1	O=S(=O)([O-])c1ccc(N=NN([O-])c2ccccc2)cc1	mol11787	O=S(=O)(O)c1ccc(N=NN(O)c2ccccc2)cc1
8.2	IUPAC digitized pKa	0	-1	CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1	CN(C)c1ccc(C=C2SC(=S)[N-]C2=O)cc1	mol11788	CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1
8.89	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.07	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
6.66	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.8900003	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.89000034332275	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
2.15	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.156666667	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol11789	Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.05	IUPAC digitized pKa	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
10.29	OCHEM	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.0500002	OCHEM	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.05000019073486	QSARToolbox	0	-1	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11790	Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
4.0	IUPAC digitized pKa	0	-1	[NH3+]c1ccc([P@](=O)([O-])Oc2ccccc2)cc1,Nc1ccc([P@](=O)(O)Oc2ccccc2)cc1	Nc1ccc([P@](=O)([O-])Oc2ccccc2)cc1	mol11793	Nc1ccc(P(=O)(O)Oc2ccccc2)cc1
7.81	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1,[NH-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	mol11794	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
2.2	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2cccc(S(N)(=O)=O)c2)cc1,NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)Nc2cccc(S([NH3+])(=O)=O)c2)cc1	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	mol11794	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
8.02	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1,[NH-]S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	mol11794	Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
7.45	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
7.85	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
7.8499999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2ccc(S([NH3+])(=O)=O)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(S(N)(=O)=O)cc2)cc1,NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
7.65	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1,[NH-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11795	Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
7.49	IUPAC digitized pKa	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.4899998	OCHEM	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.48000001907349	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.48999977111816	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
2.36	AttenGpKa training set	2	1	Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]c(C)n1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(C)[nH+]1,Cc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1,Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]c(C)n1	Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1,Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(C)n1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
7.5	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1	mol11796	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
4.17	IUPAC digitized pKa	-1	-2	O=C([O-])CC[As](CCC(=O)O)c1ccc(Cl)cc1	O=C([O-])CC[As](CCC(=O)[O-])c1ccc(Cl)cc1	mol11797	O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1
5.08	IUPAC digitized pKa	0	-1	O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1	O=C([O-])CC[As](CCC(=O)O)c1ccc(Cl)cc1	mol11797	O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1
2.6	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc([P@](=O)(O)OC2CCCCC2)cc1	O=[N+]([O-])c1ccc([P@](=O)([O-])OC2CCCCC2)cc1	mol11799	O=[N+]([O-])c1ccc(P(=O)(O)OC2CCCCC2)cc1
3.43	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(O)c(/C=C\C(=O)O)c1	C[N+](C)(C)c1ccc([O-])c(/C=C\C(=O)O)c1,C[N+](C)(C)c1ccc(O)c(/C=C\C(=O)[O-])c1	mol11800	C[N+](C)(C)c1ccc(O)c(/C=C\C(=O)O)c1
7.7	IUPAC digitized pKa	0	-1	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(CC)CC)C(=O)[N-]C(=O)NC1=O	mol11801	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O
7.69999980926514	QSARToolbox	0	-1	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O	C=C(Br)CC1(C(CC)CC)C(=O)[N-]C(=O)NC1=O	mol11801	C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O
10.48	IUPAC digitized pKa	-3	-4	Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-])c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])O)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-])c1O,Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-])c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)OP(=O)([O-])[O-])c1[O-]	Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])[C@@H](C)OP(=O)([O-])[O-])c1[O-]	mol11802	Cc1ncc(CO)c(C=NC(C(=O)O)C(C)OP(=O)(O)O)c1O
8.9	IUPAC digitized pKa	1	0	CN1CCN(C(=O)c2ccc([NH3+])cc2)CC1,C[NH+]1CCN(C(=O)c2ccc(N)cc2)CC1	CN1CCN(C(=O)c2ccc(N)cc2)CC1	mol11803	CN1CCN(C(=O)c2ccc(N)cc2)CC1
4.17	IUPAC digitized pKa	1	0	C[N+](C)(C)c1cccc(CCC(=O)O)c1	C[N+](C)(C)c1cccc(CCC(=O)[O-])c1	mol2023	C[N+](C)(C)c1cccc(CCC(=O)O)c1
4.22	IUPAC digitized pKa	1	0	C[N+](C)(C)c1ccc(CCC(=O)O)cc1	C[N+](C)(C)c1ccc(CCC(=O)[O-])cc1	mol2024	C[N+](C)(C)c1ccc(CCC(=O)O)cc1
3.9	IUPAC digitized pKa	0	-1	Nc1ccc([P@](=O)(O)OC2CCCCC2)cc1,[NH3+]c1ccc([P@](=O)([O-])OC2CCCCC2)cc1	Nc1ccc([P@](=O)([O-])OC2CCCCC2)cc1	mol11804	Nc1ccc(P(=O)(O)OC2CCCCC2)cc1
5.2	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	mol11805	CN(C)Cc1cc(Cl)cc(CN(C)C)c1O
5.1999998	OCHEM	2	1	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	mol11805	CN(C)Cc1cc(Cl)cc(CN(C)C)c1O
5.19999980926514	QSARToolbox	2	1	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(Cl)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(Cl)cc(C[NH+](C)C)c1O	mol11805	CN(C)Cc1cc(Cl)cc(CN(C)C)c1O
5.77	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(F)cc(C[NH+](C)C)c1O	mol11806	CN(C)Cc1cc(F)cc(CN(C)C)c1O
5.76999998092651	QSARToolbox	2	1	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(F)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(F)cc(C[NH+](C)C)c1O	mol11806	CN(C)Cc1cc(F)cc(CN(C)C)c1O
8.4	IUPAC digitized pKa	1	0	C[N+](C)(CCC(=O)NO)Cc1ccccc1	C[N+](C)(CCC(=O)N[O-])Cc1ccccc1	mol11807	C[N+](C)(CCC(=O)NO)Cc1ccccc1
8.39999961853027	QSARToolbox	1	0	C[N+](C)(CCC(=O)NO)Cc1ccccc1	C[N+](C)(CCC(=O)N[O-])Cc1ccccc1	mol11807	C[N+](C)(CCC(=O)NO)Cc1ccccc1
9.78	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.7799997	OCHEM	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.77999973297119	QSARToolbox	1	0	C[N+](C)(C)CCCc1ccccc1O	C[N+](C)(C)CCCc1ccccc1[O-]	mol796	C[N+](C)(C)CCCc1ccccc1O
9.64	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCc1cccc(O)c1	C[N+](C)(C)CCCc1cccc([O-])c1	mol797	C[N+](C)(C)CCCc1cccc(O)c1
9.6400003	OCHEM	1	0	C[N+](C)(C)CCCc1cccc(O)c1	C[N+](C)(C)CCCc1cccc([O-])c1	mol797	C[N+](C)(C)CCCc1cccc(O)c1
9.64000034332275	QSARToolbox	1	0	C[N+](C)(C)CCCc1cccc(O)c1	C[N+](C)(C)CCCc1cccc([O-])c1	mol797	C[N+](C)(C)CCCc1cccc(O)c1
9.8	IUPAC digitized pKa	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
9.8000002	OCHEM	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
9.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCCc1ccc(O)cc1	C[N+](C)(C)CCCc1ccc([O-])cc1	mol11808	C[N+](C)(C)CCCc1ccc(O)cc1
1.8	IUPAC digitized pKa	1	0	O=C(O)CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.52	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.47	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.42	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.1	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.5	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.29	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.29	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.38	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	1	0	O=C(O)CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11809	O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.53	IUPAC digitized pKa	0	-1	O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.24	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSSCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.23	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCSSCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCSSCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.52999997138977	QSARToolbox	0	-1	O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCSSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCSSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11810	O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O
6.72	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2cc([O-])c(O)cc2Br)cc1,O=S(=O)(O)c1ccc([NH+]=Nc2cc([O-])c([O-])cc2Br)cc1,O=S(=O)(O)c1ccc(N=Nc2cc(O)c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc([NH+]=[NH+]c2cc([O-])c([O-])cc2Br)cc1,O=S(=O)(O)c1ccc(N=Nc2cc([O-])c(O)cc2Br)cc1,O=S(=O)([O-])c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2cc([O-])c(O)cc2Br)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2cc(O)c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2cc(O)c([O-])cc2Br)cc1,O=S(=O)(O)c1ccc(N=[NH+]c2cc([O-])c([O-])cc2Br)cc1	O=S(=O)([O-])c1ccc(N=Nc2cc([O-])c(O)cc2Br)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2cc([O-])c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2cc([O-])c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc(N=Nc2cc(O)c([O-])cc2Br)cc1,O=S(=O)(O)c1ccc(N=Nc2cc([O-])c([O-])cc2Br)cc1	mol11815	O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1
11.9	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc(N=Nc2cc([O-])c(O)cc2Br)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2cc([O-])c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2cc([O-])c([O-])cc2Br)cc1,O=S(=O)([O-])c1ccc(N=Nc2cc(O)c([O-])cc2Br)cc1,O=S(=O)(O)c1ccc(N=Nc2cc([O-])c([O-])cc2Br)cc1	O=S(=O)([O-])c1ccc(N=Nc2cc([O-])c([O-])cc2Br)cc1	mol11815	O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1
7.98	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(Cl)cc1	mol798	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1
8.47	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(Cl)cc1	mol798	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1
7.98000001907349	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(Cl)cc1	mol798	O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1
7.93	IUPAC digitized pKa	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.91	Datawarrior	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
8.75	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.9099998	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.8600001335144	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.90000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.94999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.92000007629395	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.92999982833862	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.95	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccccc1	mol799	O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1
7.54	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	mol11816	Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1
6.92	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2)cc1	mol11817	Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)cc1
7.16	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c([N+](=O)[O-])c2)cc1	mol11818	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
8.28	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1	mol11819	Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
8.56	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol11820	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
8.58	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol11820	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
7.95	IUPAC digitized pKa	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
8.01	Datawarrior	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
8.0100002	OCHEM	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
7.786666667	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(O)cc1	O=C(c1ccccc1)c1ccc([O-])cc1	mol2351	O=C(c1ccccc1)c1ccc(O)cc1
7.02	IUPAC digitized pKa	0	-1	O=C(c1cccc(O)c1)c1ccc(O)cc1O	O=C(c1cccc([O-])c1)c1ccc(O)cc1O,O=C(c1cccc(O)c1)c1ccc([O-])cc1O,O=C(c1cccc(O)c1)c1ccc(O)cc1[O-]	mol11823	O=C(c1cccc(O)c1)c1ccc(O)cc1O
9.24	IUPAC digitized pKa	-2	-3	O=C(c1cccc([O-])c1)c1ccc(O)cc1[O-],O=C(c1cccc(O)c1)c1ccc([O-])cc1[O-],O=C(c1cccc([O-])c1)c1ccc([O-])cc1O	O=C(c1cccc([O-])c1)c1ccc([O-])cc1[O-]	mol11823	O=C(c1cccc(O)c1)c1ccc(O)cc1O
12.2	IUPAC digitized pKa	-1	-2	O=C(c1cccc([O-])c1)c1ccc(O)cc1O,O=C(c1cccc(O)c1)c1ccc([O-])cc1O,O=C(c1cccc(O)c1)c1ccc(O)cc1[O-]	O=C(c1cccc([O-])c1)c1ccc(O)cc1[O-],O=C(c1cccc(O)c1)c1ccc([O-])cc1[O-],O=C(c1cccc([O-])c1)c1ccc([O-])cc1O	mol11823	O=C(c1cccc(O)c1)c1ccc(O)cc1O
2.831	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.483	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.629	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.021	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.196	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.351	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.33	Datawarrior	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.3299999	OCHEM	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.28	Hunt	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.3	OCHEM	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.82999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.32999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.83100008964539	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.83	AttenGpKa training set	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
10.4	IUPAC digitized pKa	0	-1	COc1ccccc1-c1ccccc1O	COc1ccccc1-c1ccccc1[O-]	mol2352	COc1ccccc1-c1ccccc1O
11.38	IUPAC digitized pKa	0	-1	COc1ccc(-c2ccccc2O)cc1	COc1ccc(-c2ccccc2[O-])cc1	mol800	COc1ccc(-c2ccccc2O)cc1
7.5	IUPAC digitized pKa	0	-1	Oc1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1O	mol801	Oc1ccccc1Cc1ccccc1O
11.6	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1[O-]	mol801	Oc1ccccc1Cc1ccccc1O
11.3	OCHEM	-1	-2	[O-]c1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1[O-]	mol801	Oc1ccccc1Cc1ccccc1O
7.8	OCHEM	0	-1	Oc1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1O	mol801	Oc1ccccc1Cc1ccccc1O
11.6000003814697	QSARToolbox	-1	-2	[O-]c1ccccc1Cc1ccccc1O	[O-]c1ccccc1Cc1ccccc1[O-]	mol801	Oc1ccccc1Cc1ccccc1O
8.0	IUPAC digitized pKa	0	-1	Oc1ccc(Cc2ccccc2O)cc1	[O-]c1ccccc1Cc1ccc(O)cc1,[O-]c1ccc(Cc2ccccc2O)cc1	mol11824	Oc1ccc(Cc2ccccc2O)cc1
10.9	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1Cc1ccc(O)cc1,[O-]c1ccc(Cc2ccccc2O)cc1	[O-]c1ccc(Cc2ccccc2[O-])cc1	mol11824	Oc1ccc(Cc2ccccc2O)cc1
10.6	OCHEM	-1	-2	[O-]c1ccccc1Cc1ccc(O)cc1,[O-]c1ccc(Cc2ccccc2O)cc1	[O-]c1ccc(Cc2ccccc2[O-])cc1	mol11824	Oc1ccc(Cc2ccccc2O)cc1
7.55	IUPAC digitized pKa	-1	-2	[O-]c1ccc(Cc2ccc(O)cc2)cc1	[O-]c1ccc(Cc2ccc([O-])cc2)cc1	mol802	Oc1ccc(Cc2ccc(O)cc2)cc1
10.8	IUPAC digitized pKa	0	-1	Oc1ccc(Cc2ccc(O)cc2)cc1	[O-]c1ccc(Cc2ccc(O)cc2)cc1	mol802	Oc1ccc(Cc2ccc(O)cc2)cc1
7.55	OCHEM	0	-1	Oc1ccc(Cc2ccc(O)cc2)cc1	[O-]c1ccc(Cc2ccc(O)cc2)cc1	mol802	Oc1ccc(Cc2ccc(O)cc2)cc1
7.55000019073486	QSARToolbox	0	-1	Oc1ccc(Cc2ccc(O)cc2)cc1	[O-]c1ccc(Cc2ccc(O)cc2)cc1	mol802	Oc1ccc(Cc2ccc(O)cc2)cc1
8.89	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(O)cc2ccccc12	CCOC(=O)c1cc([O-])cc2ccccc12	mol803	CCOC(=O)c1cc(O)cc2ccccc12
4.65	IUPAC digitized pKa	0	-1	COC(=O)C[C@@](C)(Cc1ccccc1)C(=O)O	COC(=O)C[C@@](C)(Cc1ccccc1)C(=O)[O-]	mol11827	COC(=O)CC(C)(Cc1ccccc1)C(=O)O
4.18	IUPAC digitized pKa	0	-1	CC[C@](CC(=O)OC)(C(=O)O)c1ccccc1	CC[C@](CC(=O)OC)(C(=O)[O-])c1ccccc1	mol11828	CCC(CC(=O)OC)(C(=O)O)c1ccccc1
3.89	IUPAC digitized pKa	0	-1	CCC(CC(=O)O)(CC(=O)O)c1ccccc1	CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11829	CCC(CC(=O)O)(CC(=O)O)c1ccccc1
6.95	IUPAC digitized pKa	-1	-2	CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	CCC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1	mol11829	CCC(CC(=O)O)(CC(=O)O)c1ccccc1
3.49	AttenGpKa training set	0	-1	CCC(CC(=O)O)(CC(=O)O)c1ccccc1	CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11829	CCC(CC(=O)O)(CC(=O)O)c1ccccc1
4.46	IUPAC digitized pKa	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccccc1	mol11830	CCC(CC(=O)O)(C(=O)OC)c1ccccc1
4.46000003814697	QSARToolbox	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccccc1	mol11830	CCC(CC(=O)O)(C(=O)OC)c1ccccc1
5.34	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC	CCC(CC)(C(=O)[O-])C(CC)(CC)C(=O)OC	mol11832	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC
5.83	IUPAC digitized pKa	0	-1	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC	CCC(CC)(C(=O)[O-])C(CC)(CC)C(=O)OC	mol11832	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC
5.34000015258789	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC	CCC(CC)(C(=O)[O-])C(CC)(CC)C(=O)OC	mol11832	CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC
1.42	IUPAC digitized pKa	0	-1	O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	O=C([O-])c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	mol811	O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
11.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccccc2[N+](=O)[O-])ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccccc2[N+](=O)[O-])ccc1[O-]	O=C([O-])c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1[O-]	mol11836	O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O
11.23	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O	O=C([O-])c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1[O-]	mol11837	O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O
10.91	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol11838	O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
11.1700000762939	QSARToolbox	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol11838	O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
10.8999996185303	QSARToolbox	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol11838	O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O
9.05	IUPAC digitized pKa	0	-1	O=C(CC(=O)c1ccc[se]1)c1ccccc1	O=C([CH-]C(=O)c1ccc[se]1)c1ccccc1	mol11841	O=C(CC(=O)c1ccc[se]1)c1ccccc1
2.3	IUPAC digitized pKa	0	-1	O=C([O-])c1cc(N=[NH+]c2ccccc2)ccc1O,O=C([O-])c1cc([NH+]=[NH+]c2ccccc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccccc2)ccc1O,O=C(O)c1cc([NH+]=Nc2ccccc2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccccc2)ccc1O,O=C(O)c1cc(N=[NH+]c2ccccc2)ccc1[O-]	O=C([O-])c1cc([NH+]=Nc2ccccc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccccc2)ccc1O,O=C([O-])c1cc(N=[NH+]c2ccccc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccccc2)ccc1[O-]	mol11842	O=C(O)c1cc(N=Nc2ccccc2)ccc1O
11.64	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2ccccc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccccc2)ccc1O,O=C([O-])c1cc(N=[NH+]c2ccccc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccccc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccccc2)ccc1[O-]	mol11842	O=C(O)c1cc(N=Nc2ccccc2)ccc1O
3.49	IUPAC digitized pKa	0	-1	Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O	Cn1c(=O)c2ncc(=O)[n-]c2n(-c2ccccc2)c1=O	mol11843	Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O
7.67	IUPAC digitized pKa	0	-1	O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1	O=C(c1cccc([N+](=O)[O-])c1)N([O-])c1ccccc1	mol11845	O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1
3.12	IUPAC digitized pKa	1	0	O=C(O)c1ccccc1[NH+]=Nc1ccc(O)c(O)c1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])c(O)c1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)c(O)c1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)c(O)c1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc(O)c([O-])c1	O=C([O-])c1ccccc1[NH+]=Nc1ccc(O)c(O)c1,O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1,O=C(O)c1ccccc1[NH+]=Nc1ccc([O-])c(O)c1,O=C(O)c1ccccc1N=[NH+]c1ccc([O-])c(O)c1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc([O-])c(O)c1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)c([O-])c1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)c([O-])c1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])c([O-])c1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)c([O-])c1,O=C([O-])c1ccccc1N=[NH+]c1ccc(O)c(O)c1	mol11846	O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1
12.5	IUPAC digitized pKa	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)Oc1ccccc1	mol11849	O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
11.18	IUPAC digitized pKa	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
11.3	Datawarrior	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
11.3000001907349	QSARToolbox	0	-1	ON=C(c1ccccc1)c1ccccc1	[O-]N=C(c1ccccc1)c1ccccc1	mol11850	ON=C(c1ccccc1)c1ccccc1
9.97	IUPAC digitized pKa	0	-1	Cc1ccc(O)c(-n2nc3ccccc3n2)c1,Cc1ccc([O-])c(-n2nc3ccccc3[nH+]2)c1	Cc1ccc([O-])c(-n2nc3ccccc3n2)c1	mol11851	Cc1ccc(O)c(-n2nc3ccccc3n2)c1
3.86	IUPAC digitized pKa	0	-1	O=C([O-])c1ccccc1[NH2+]c1ccccc1,O=C(O)c1ccccc1Nc1ccccc1	O=C([O-])c1ccccc1Nc1ccccc1	mol11854	O=C(O)c1ccccc1Nc1ccccc1
3.99	IUPAC digitized pKa	0	-1	O=C([O-])c1ccccc1[NH2+]c1ccccc1,O=C(O)c1ccccc1Nc1ccccc1	O=C([O-])c1ccccc1Nc1ccccc1	mol11854	O=C(O)c1ccccc1Nc1ccccc1
4.48	IUPAC digitized pKa	1	0	[NH3+]c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	mol11860	Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
10.97	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(N=NN([O-])c2ccccc2)cc1,O=C([O-])c1ccc([NH+]=NN([O-])c2ccccc2)cc1,O=C([O-])c1ccc(N=[NH+]N([O-])c2ccccc2)cc1,O=C([O-])c1ccc(N=NN(O)c2ccccc2)cc1	O=C([O-])c1ccc(N=NN([O-])c2ccccc2)cc1	mol11861	O=C(O)c1ccc(N=NN(O)c2ccccc2)cc1
10.6	IUPAC digitized pKa	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
10.86	Datawarrior	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
10.6000003814697	QSARToolbox	0	-1	S=C(Nc1ccccc1)c1ccccc1	S=C([N-]c1ccccc1)c1ccccc1	mol814	S=C(Nc1ccccc1)c1ccccc1
8.54	IUPAC digitized pKa	-1	-2	O=C(N=Nc1ccccc1)[N-]Nc1ccccc1	""	mol11863	O=C(N=Nc1ccccc1)NNc1ccccc1
7.46999979019165	QSARToolbox	1	0	O=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,O=C(N=[NH+]c1ccccc1)NNc1ccccc1	O=C(N=Nc1ccccc1)NNc1ccccc1	mol11863	O=C(N=Nc1ccccc1)NNc1ccccc1
11.86	IUPAC digitized pKa	0	-1	Cc1ccc(N([O-])[NH+]=Nc2ccccc2)cc1,Cc1ccc(N(O)N=Nc2ccccc2)cc1,Cc1ccc(N([O-])N=[NH+]c2ccccc2)cc1	Cc1ccc(N([O-])N=Nc2ccccc2)cc1	mol11867	Cc1ccc(N(O)N=Nc2ccccc2)cc1
11.55	IUPAC digitized pKa	0	-1	Cc1ccccc1[NH+]=NN([O-])c1ccccc1,Cc1ccccc1N=[NH+]N([O-])c1ccccc1,Cc1ccccc1N=NN(O)c1ccccc1	Cc1ccccc1N=NN([O-])c1ccccc1	mol11868	Cc1ccccc1N=NN(O)c1ccccc1
11.78	IUPAC digitized pKa	0	-1	Cc1ccc(N=[NH+]N([O-])c2ccccc2)cc1,Cc1ccc([NH+]=NN([O-])c2ccccc2)cc1,Cc1ccc(N=NN(O)c2ccccc2)cc1	Cc1ccc(N=NN([O-])c2ccccc2)cc1	mol11869	Cc1ccc(N=NN(O)c2ccccc2)cc1
11.95	IUPAC digitized pKa	0	-1	COc1ccc(N=NN(O)c2ccccc2)cc1,COc1ccc([NH+]=NN([O-])c2ccccc2)cc1,COc1ccc(N=[NH+]N([O-])c2ccccc2)cc1	COc1ccc(N=NN([O-])c2ccccc2)cc1	mol11870	COc1ccc(N=NN(O)c2ccccc2)cc1
5.65	IUPAC digitized pKa	0	-1	O=[As@@](O)(Cc1ccccc1)c1ccccc1	O=[As@@]([O-])(Cc1ccccc1)c1ccccc1	mol11871	O=[As](O)(Cc1ccccc1)c1ccccc1
5.53	IUPAC digitized pKa	0	-1	O=[As@@](O)(Cc1ccccc1)c1ccccc1	O=[As@@]([O-])(Cc1ccccc1)c1ccccc1	mol11871	O=[As](O)(Cc1ccccc1)c1ccccc1
5.64	IUPAC digitized pKa	0	-1	O=[As@@](O)(Cc1ccccc1)c1ccccc1	O=[As@@]([O-])(Cc1ccccc1)c1ccccc1	mol11871	O=[As](O)(Cc1ccccc1)c1ccccc1
2.19	IUPAC digitized pKa	0	-1	O=P(O)(O)C(c1ccccc1)c1ccccc1	O=P([O-])(O)C(c1ccccc1)c1ccccc1	mol11872	O=P(O)(O)C(c1ccccc1)c1ccccc1
7.09	IUPAC digitized pKa	-1	-2	O=P([O-])(O)C(c1ccccc1)c1ccccc1	O=P([O-])([O-])C(c1ccccc1)c1ccccc1	mol11872	O=P(O)(O)C(c1ccccc1)c1ccccc1
8.008	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
8.103	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
8.059	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.965	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.925	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.877	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.84	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.796	IUPAC digitized pKa	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.65000009536743	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.76000022888184	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.6	Novartis	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
7.7	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C)C1=O	mol2803	CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
4.15	IUPAC digitized pKa	1	0	[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
6.2	IUPAC digitized pKa	0	-1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
10.6	IUPAC digitized pKa	-1	-2	N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1,N[C@@H](C(=O)[CH-]CC(=O)[O-])C(=O)OCc1ccccc1,N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
4.15000009536743	QSARToolbox	1	0	[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
1.46	IUPAC digitized pKa	1	0	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
2.66	IUPAC digitized pKa	0	-1	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)[O-])CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
11.07	IUPAC digitized pKa	-2	-3	C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)[O-])CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)[O-])CC(=O)[O-],C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)[O-])CC(=O)[O-]	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
1.46000003814697	QSARToolbox	1	0	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
1.45	IUPAC digitized pKa	1	0	CC[NH+](CC(=O)O)[C@H](C(=O)O)c1ccc(C)cc1	CC[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccc(C)cc1,CCN(CC(=O)O)[C@H](C(=O)O)c1ccc(C)cc1,CC[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccc(C)cc1	mol11879	CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1
2.4	IUPAC digitized pKa	0	-1	CC[NH+](CC(=O)[O-])[C@H](C(=O)O)c1ccc(C)cc1,CCN(CC(=O)O)[C@H](C(=O)O)c1ccc(C)cc1,CC[NH+](CC(=O)O)[C@H](C(=O)[O-])c1ccc(C)cc1	CC[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccc(C)cc1,CCN(CC(=O)O)[C@H](C(=O)[O-])c1ccc(C)cc1,CCN(CC(=O)[O-])[C@H](C(=O)O)c1ccc(C)cc1	mol11879	CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1
9.45	IUPAC digitized pKa	-1	-2	CC[NH+](CC(=O)[O-])[C@H](C(=O)[O-])c1ccc(C)cc1,CCN(CC(=O)O)[C@H](C(=O)[O-])c1ccc(C)cc1,CCN(CC(=O)[O-])[C@H](C(=O)O)c1ccc(C)cc1	CCN(CC(=O)[O-])[C@H](C(=O)[O-])c1ccc(C)cc1	mol11879	CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1
3.7	IUPAC digitized pKa	0	-1	CC[C@](CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	CC[C@](CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol11880	CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
4.4	IUPAC digitized pKa	0	-1	COC(=O)C[C@](C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	COC(=O)C[C@](C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol11881	COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
4.45	IUPAC digitized pKa	0	-1	COC(=O)[C@@](C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	COC(=O)[C@@](C)(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1	mol11882	COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
4.29	IUPAC digitized pKa	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccc([N+](=O)[O-])cc1	mol11883	CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
4.28999996185303	QSARToolbox	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccc([N+](=O)[O-])cc1	mol11883	CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
3.95	IUPAC digitized pKa	-1	-2	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
3.98	IUPAC digitized pKa	-1	-2	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)[O-])c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
4.76	IUPAC digitized pKa	0	-1	O=C(O)CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
4.73	IUPAC digitized pKa	0	-1	O=C(O)CCSC(SCCC(=O)O)c1ccccc1	O=C([O-])CCSC(SCCC(=O)O)c1ccccc1	mol11884	O=C(O)CCSC(SCCC(=O)O)c1ccccc1
11.43	IUPAC digitized pKa	-1	-2	CCOC(=O)C(C(=O)OCC)[C@@H]1[N-]C(=O)Nc2nccnc21,CCOC(=O)C(C(=O)OCC)[C@@H]1NC(=O)[N-]c2nccnc21,CCOC(=O)[C-](C(=O)OCC)[C@@H]1NC(=O)Nc2nccnc21	CCOC(=O)[C-](C(=O)OCC)[C@@H]1NC(=O)[N-]c2nccnc21,CCOC(=O)[C-](C(=O)OCC)[C@@H]1[N-]C(=O)Nc2nccnc21,CCOC(=O)C(C(=O)OCC)[C@@H]1[N-]C(=O)[N-]c2nccnc21	mol11885	CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nccnc21
3.49	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11886	NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O
3.57	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11886	NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O
3.6	IUPAC digitized pKa	0	-1	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O	NC(=O)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11886	NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O
3.24	IUPAC digitized pKa	1	0	NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)O	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11887	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
3.38	IUPAC digitized pKa	1	0	NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)O	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11887	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
3.4	IUPAC digitized pKa	1	0	NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)O	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	mol11887	N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
8.42	IUPAC digitized pKa	1	0	CC[NH+](CC)CCOc1ccccc1C(=O)NO	CC[NH+](CC)CCOc1ccccc1C(=O)N[O-],CCN(CC)CCOc1ccccc1C(=O)NO	mol11888	CCN(CC)CCOc1ccccc1C(=O)NO
8.4200001	OCHEM	1	0	CC[NH+](CC)CCOc1ccccc1C(=O)NO	CC[NH+](CC)CCOc1ccccc1C(=O)N[O-],CCN(CC)CCOc1ccccc1C(=O)NO	mol11888	CCN(CC)CCOc1ccccc1C(=O)NO
8.42000007629395	QSARToolbox	1	0	CC[NH+](CC)CCOc1ccccc1C(=O)NO	CC[NH+](CC)CCOc1ccccc1C(=O)N[O-],CCN(CC)CCOc1ccccc1C(=O)NO	mol11888	CCN(CC)CCOc1ccccc1C(=O)NO
7.98	IUPAC digitized pKa	0	-1	C=C(C)CC1(C[C@H](C)CC)C(=O)NC(=O)NC1=O	C=C(C)CC1(C[C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol11889	C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O
6.95	IUPAC digitized pKa	1	0	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)[O-],C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c([O-])c(O)c(C[NH+](C)C)c1C(=O)O	mol11890	CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O
6.9499998	OCHEM	1	0	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)[O-],C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c([O-])c(O)c(C[NH+](C)C)c1C(=O)O	mol11890	CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O
6.94999980926514	QSARToolbox	1	0	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-]	CN(C)Cc1c(O)c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c(O)c([O-])c(O)c(C[NH+](C)C)c1C(=O)[O-],C[NH+](C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)[O-],CN(C)Cc1c([O-])c(O)c(O)c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c(O)c([O-])c(C[NH+](C)C)c1C(=O)O,C[NH+](C)Cc1c([O-])c([O-])c(O)c(C[NH+](C)C)c1C(=O)O	mol11890	CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O
8.59	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
11.48	Datawarrior	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.55	Datawarrior	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.5500002	OCHEM	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.59000015258789	QSARToolbox	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
11.65	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
6.45	IUPAC digitized pKa	2	1	Cc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	Cc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,Cc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11892	Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
6.4499998	OCHEM	2	1	Cc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	Cc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,Cc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11892	Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
6.44999980926514	QSARToolbox	2	1	Cc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	Cc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,Cc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11892	Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
6.33	IUPAC digitized pKa	2	1	COc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	COc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,COc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11893	COc1cc(CN(C)C)c(O)c(CN(C)C)c1
6.3299999	OCHEM	2	1	COc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	COc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,COc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11893	COc1cc(CN(C)C)c(O)c(CN(C)C)c1
6.32999992370606	QSARToolbox	2	1	COc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1	COc1cc(CN(C)C)c(O)c(C[NH+](C)C)c1,COc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1	mol11893	COc1cc(CN(C)C)c(O)c(CN(C)C)c1
0.88	IUPAC digitized pKa	2	1	Oc1c(N=[NH+]c2[nH+]ccs2)ccc2ccccc12,Oc1c([NH+]=Nc2[nH+]ccs2)ccc2ccccc12,[O-]c1c([NH+]=[NH+]c2[nH+]ccs2)ccc2ccccc12,Oc1c([NH+]=[NH+]c2nccs2)ccc2ccccc12	[O-]c1c(N=[NH+]c2[nH+]ccs2)ccc2ccccc12,Oc1c(N=Nc2[nH+]ccs2)ccc2ccccc12,[O-]c1c([NH+]=Nc2[nH+]ccs2)ccc2ccccc12,Oc1c(N=[NH+]c2nccs2)ccc2ccccc12,[O-]c1c([NH+]=[NH+]c2nccs2)ccc2ccccc12,Oc1c([NH+]=Nc2nccs2)ccc2ccccc12	mol11896	Oc1c(N=Nc2nccs2)ccc2ccccc12
9.1	IUPAC digitized pKa	0	-1	Oc1c(N=Nc2nccs2)ccc2ccccc12,[O-]c1c(N=[NH+]c2nccs2)ccc2ccccc12,[O-]c1c([NH+]=Nc2nccs2)ccc2ccccc12,[O-]c1c(N=Nc2[nH+]ccs2)ccc2ccccc12	[O-]c1c(N=Nc2nccs2)ccc2ccccc12	mol11896	Oc1c(N=Nc2nccs2)ccc2ccccc12
8.94	IUPAC digitized pKa	0	-1	[O-]c1ccc2ccccc2c1N=Nc1[nH+]ccs1,Oc1ccc2ccccc2c1N=Nc1nccs1,[O-]c1ccc2ccccc2c1N=[NH+]c1nccs1,[O-]c1ccc2ccccc2c1[NH+]=Nc1nccs1	[O-]c1ccc2ccccc2c1N=Nc1nccs1	mol11897	Oc1ccc2ccccc2c1N=Nc1nccs1
3.4	IUPAC digitized pKa	1	0	[O-]c1cc(O)ccc1N=[NH+]c1[nH+]c2ccccc2s1,[O-]c1ccc([NH+]=[NH+]c2nc3ccccc3s2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1nc2ccccc2s1,[O-]c1ccc([NH+]=Nc2[nH+]c3ccccc3s2)c(O)c1,[O-]c1ccc(N=[NH+]c2[nH+]c3ccccc3s2)c(O)c1,Oc1ccc([NH+]=Nc2nc3ccccc3s2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=Nc1[nH+]c2ccccc2s1,Oc1ccc(N=[NH+]c2nc3ccccc3s2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]c3ccccc3s2)c([O-])c1,Oc1ccc(N=Nc2[nH+]c3ccccc3s2)c(O)c1	[O-]c1ccc(N=[NH+]c2[nH+]c3ccccc3s2)c([O-])c1,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c(O)c1,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1nc2ccccc2s1,[O-]c1cc(O)ccc1[NH+]=Nc1nc2ccccc2s1,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c(O)c1,[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c(O)c1,[O-]c1ccc([NH+]=Nc2[nH+]c3ccccc3s2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1[nH+]c2ccccc2s1,[O-]c1ccc([NH+]=[NH+]c2nc3ccccc3s2)c([O-])c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1
5.79	IUPAC digitized pKa	0	-1	[O-]c1ccc(N=[NH+]c2[nH+]c3ccccc3s2)c([O-])c1,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c(O)c1,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1nc2ccccc2s1,[O-]c1cc(O)ccc1[NH+]=Nc1nc2ccccc2s1,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c(O)c1,[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c(O)c1,[O-]c1ccc([NH+]=Nc2[nH+]c3ccccc3s2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1[nH+]c2ccccc2s1,[O-]c1ccc([NH+]=[NH+]c2nc3ccccc3s2)c([O-])c1	[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c([O-])c1,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1nc2ccccc2s1,[O-]c1ccc(N=Nc2nc3ccccc3s2)c(O)c1,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c([O-])c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1
10.27	IUPAC digitized pKa	-1	-2	[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c([O-])c1,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1nc2ccccc2s1,[O-]c1ccc(N=Nc2nc3ccccc3s2)c(O)c1,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c([O-])c1	[O-]c1ccc(N=Nc2nc3ccccc3s2)c([O-])c1	mol11902	Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1
2.5	IUPAC digitized pKa	0	-1	O=C(O)c1cc([NH+]=Nc2ccc(Cl)cc2)ccc1[O-],O=C(O)c1cc(N=[NH+]c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)ccc1O,O=C([O-])c1cc([NH+]=[NH+]c2ccc(Cl)cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O	O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(Cl)cc2)ccc1O	mol11906	O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O
11.56	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(Cl)cc2)ccc1O	O=C([O-])c1cc(N=Nc2ccc(Cl)cc2)ccc1[O-]	mol11906	O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O
11.45	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(Br)cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(Br)cc2)ccc1O,O=C([O-])c1cc(N=[NH+]c2ccc(Br)cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(Br)cc2)ccc1[O-]	mol11907	O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1O
11.36	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2ccc(I)cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(I)cc2)ccc1O,O=C([O-])c1cc(N=[NH+]c2ccc(I)cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(I)cc2)ccc1[O-]	mol11908	O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1O
12.3	IUPAC digitized pKa	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1	mol11909	O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1
8.38	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3nccs3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3nccs3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3nccs3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]ccs3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3nccs3)c([O-])ccc2c1	mol11910	O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)ccc2c1
7.6	IUPAC digitized pKa	0	-1	O=C(c1ccccc1Cl)N(O)c1ccccc1	O=C(c1ccccc1Cl)N([O-])c1ccccc1	mol11913	O=C(c1ccccc1Cl)N(O)c1ccccc1
2.38	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc([NH+]=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C(O)c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol11914	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O
11.04	IUPAC digitized pKa	-2	-3	O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol11914	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O
11.2600002288818	QSARToolbox	-2	-3	O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol11914	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O
7.75	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1,O=C(O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol11916	O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
7.61	IUPAC digitized pKa	-1	-2	O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1[O-],O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1O,O=C(O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1O,O=C([O-])c1ccc([NH2+]S(=O)(=O)c2ccccc2)cc1[O-]	O=C(O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1[O-],O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1[O-],O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1O	mol11917	O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O
12.9	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])C(N=Nc1ccccc1)=NNc1ccccc1,O=S(=O)(O)C(N=Nc1ccccc1)=N[N-]c1ccccc1	O=S(=O)([O-])C(N=Nc1ccccc1)=N[N-]c1ccccc1	mol11918	O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1
7.72	IUPAC digitized pKa	-1	-2	Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2[O-])cc1,Cc1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])ccc2[O-])cc1,Cc1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])ccc2[O-])cc1,Cc1ccc(N=Nc2cc(S(=O)(=O)[O-])ccc2O)cc1	Cc1ccc(N=Nc2cc(S(=O)(=O)[O-])ccc2[O-])cc1	mol11920	Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)cc1
8.75	IUPAC digitized pKa	-1	-2	Cc1ccc([O-])c([NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc([O-])c(N=Nc2ccc(S(=O)(=O)O)cc2)c1,Cc1ccc([O-])c(N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c1	Cc1ccc([O-])c(N=Nc2ccc(S(=O)(=O)[O-])cc2)c1	mol11921	Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)O)cc2)c1
8.7	IUPAC digitized pKa	1	0	C[n+]1ccccc1C(=NO)c1ccccc1	C[n+]1ccccc1C(=N[O-])c1ccccc1	mol11922	C[n+]1ccccc1C(=NO)c1ccccc1
8.69999980926514	QSARToolbox	1	0	C[n+]1ccccc1C(=NO)c1ccccc1	C[n+]1ccccc1C(=N[O-])c1ccccc1	mol11922	C[n+]1ccccc1C(=NO)c1ccccc1
8.46	IUPAC digitized pKa	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.35	OCHEM	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.46000003814697	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol819	Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.64	IUPAC digitized pKa	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.63	Datawarrior	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.34	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.6300001	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.61999988555908	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.64000034332275	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol820	Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.66	IUPAC digitized pKa	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
9.42	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.6599998	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.65999984741211	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	mol821	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
8.7	IUPAC digitized pKa	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.88	Datawarrior	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.8800001	OCHEM	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.88000011444092	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.69999980926514	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.85000038146973	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.10000038146973	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
8.8	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)c2ccccc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol822	COc1ccc(NS(=O)(=O)c2ccccc2)cc1
9.05	IUPAC digitized pKa	0	-1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol11923	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
9.395	AttenGpKa training set	0	-1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol11923	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
2.11	AttenGpKa training set	1	0	Cc1cccc(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Cc1cccc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	mol11923	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
9.25	IUPAC digitized pKa	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol11924	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
2.15	AttenGpKa training set	1	0	Cc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Cc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	mol11924	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.535	AttenGpKa training set	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol11924	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
8.72	IUPAC digitized pKa	0	-1	COc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	COc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol11925	COc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
9.34	IUPAC digitized pKa	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol11926	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
3.9	IUPAC digitized pKa	0	-1	O=C(NCC(=O)N1CSC[C@@H]1C(=O)O)c1ccccc1	O=C(NCC(=O)N1CSC[C@@H]1C(=O)[O-])c1ccccc1	mol11927	O=C(NCC(=O)N1CSCC1C(=O)O)c1ccccc1
0.71	IUPAC digitized pKa	0	-1	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1	N#CC(C#N)=C(C#N)c1ccc([C-](C#N)C#N)cc1	mol11930	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1
0.75	IUPAC digitized pKa	0	-1	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1	N#CC(C#N)=C(C#N)c1ccc([C-](C#N)C#N)cc1	mol11930	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1
0.77	IUPAC digitized pKa	0	-1	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1	N#CC(C#N)=C(C#N)c1ccc([C-](C#N)C#N)cc1	mol11930	N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1
7.45	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O	O=C1c2ccccc2C(=O)c2c1ccc([O-])c2O,O=C1c2ccccc2C(=O)c2c1ccc(O)c2[O-]	mol11931	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
11.8	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c1ccc([O-])c2O,O=C1c2ccccc2C(=O)c2c1ccc(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1ccc([O-])c2[O-]	mol11931	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
6.57000017166138	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O	O=C1c2ccccc2C(=O)c2c1ccc([O-])c2O,O=C1c2ccccc2C(=O)c2c1ccc(O)c2[O-]	mol11931	O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
9.9	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21	O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21	mol823	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
11.18	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])ccc([O-])c21	mol823	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
9.9	OCHEM	-1	-2	O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])ccc([O-])c21	mol823	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
10.9	OCHEM	-1	-2	O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])ccc([O-])c21	mol823	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
10.2	OCHEM	-1	-2	O=C1c2ccccc2C(=O)c2c(O)ccc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])ccc([O-])c21	mol823	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
9.49	IUPAC digitized pKa	0	-1	O=C1c2cccc(O)c2C(=O)c2cccc(O)c21	O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21	mol824	O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
11.05	IUPAC digitized pKa	-1	-2	O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21	O=C1c2cccc([O-])c2C(=O)c2cccc([O-])c21	mol824	O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
9.49	OCHEM	-1	-2	O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21	O=C1c2cccc([O-])c2C(=O)c2cccc([O-])c21	mol824	O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
9.8	OCHEM	-1	-2	O=C1c2cccc(O)c2C(=O)c2cccc([O-])c21	O=C1c2cccc([O-])c2C(=O)c2cccc([O-])c21	mol824	O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
8.3	IUPAC digitized pKa	0	-1	O=C1c2cccc(O)c2C(=O)c2c(O)cccc21	O=C1c2cccc([O-])c2C(=O)c2c(O)cccc21	mol825	O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
12.46	IUPAC digitized pKa	-1	-2	O=C1c2cccc([O-])c2C(=O)c2c(O)cccc21	O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21	mol825	O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
8.6	OCHEM	0	-1	O=C1c2cccc(O)c2C(=O)c2c(O)cccc21	O=C1c2cccc([O-])c2C(=O)c2c(O)cccc21	mol825	O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
6.22	IUPAC digitized pKa	0	-1	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21	O=C1c2ccc(O)cc2C(=O)c2ccc([O-])cc21	mol826	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
8.28	IUPAC digitized pKa	-1	-2	O=C1c2ccc(O)cc2C(=O)c2ccc([O-])cc21	O=C1c2ccc([O-])cc2C(=O)c2ccc([O-])cc21	mol826	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
7.9	OCHEM	0	-1	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21	O=C1c2ccc(O)cc2C(=O)c2ccc([O-])cc21	mol826	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
6.55	OCHEM	0	-1	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21	O=C1c2ccc(O)cc2C(=O)c2ccc([O-])cc21	mol826	O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
3.536	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
3.54	Datawarrior	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)c1ccccc1	O=C([O-])c1ccccc1C(=O)c1ccccc1	mol827	O=C(O)c1ccccc1C(=O)c1ccccc1
3.02	IUPAC digitized pKa	0	-1	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
5.95	IUPAC digitized pKa	-1	-2	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	CC1=CC(=O)C(C2=C([O-])C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
3.01999998092651	QSARToolbox	0	-1	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
6.3	AttenGpKa training set	-1	-2	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O	CC1=CC(=O)C(C2=C([O-])C(=O)C(C)=CC2=O)=C([O-])C1=O	mol11933	CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
3.93	IUPAC digitized pKa	0	-1	CC1=C([C@@H]2C(=O)C=C(O)C(=O)[C@@H]2C)C(=O)C=C(O)C1=O	CC1=C([C@@H]2C(=O)C=C([O-])C(=O)[C@@H]2C)C(=O)C=C(O)C1=O,CC1=C([C@@H]2C(=O)C=C(O)C(=O)[C@@H]2C)C(=O)C=C([O-])C1=O	mol11934	CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O
4.79	IUPAC digitized pKa	-1	-2	CC1=C([C@@H]2C(=O)C=C([O-])C(=O)[C@@H]2C)C(=O)C=C(O)C1=O,CC1=C([C@@H]2C(=O)C=C(O)C(=O)[C@@H]2C)C(=O)C=C([O-])C1=O	CC1=C([C@@H]2C(=O)C=C([O-])C(=O)[C@@H]2C)C(=O)C=C([O-])C1=O	mol11934	CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O
10.91	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(-c2ccccc2O)c1	CC(=O)c1cccc(-c2ccccc2[O-])c1	mol828	CC(=O)c1cccc(-c2ccccc2O)c1
10.78	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(-c2ccccc2O)cc1	CC(=O)c1ccc(-c2ccccc2[O-])cc1	mol2355	CC(=O)c1ccc(-c2ccccc2O)cc1
4.37	IUPAC digitized pKa	0	-1	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O	CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C([O-])C1=O	mol11935	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O
9.49	IUPAC digitized pKa	-1	-2	CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C([O-])C1=O	CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C([O-])C1=O,CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C([O-])C1=O,CC1=C(c2c(C)cc([O-])cc2[O-])C(=O)C=C(O)C1=O	mol11935	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O
4.36999988555908	QSARToolbox	0	-1	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O	CC1=C(c2c(C)cc([O-])cc2O)C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2[O-])C(=O)C=C(O)C1=O,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C([O-])C1=O	mol11935	CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O
11.39	IUPAC digitized pKa	0	-1	CCOc1ccc(-c2ccccc2O)cc1	CCOc1ccc(-c2ccccc2[O-])cc1	mol829	CCOc1ccc(-c2ccccc2O)cc1
4.19	IUPAC digitized pKa	0	-1	CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O	CC(C)(C)C(=O)[C-]1C(=O)c2ccccc2C1=O	mol11937	CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
7.65	IUPAC digitized pKa	0	-1	CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O	CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1[O-]	mol11938	CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O
9.34	IUPAC digitized pKa	-1	-2	Cc1cc(O)cc([O-])c1-c1c(C)cc(O)cc1O,Cc1cc([O-])cc(O)c1-c1c(C)cc(O)cc1O	Cc1cc([O-])cc(O)c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc(O)cc1[O-]	mol11939	Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O
10.45	IUPAC digitized pKa	-2	-3	Cc1cc([O-])cc(O)c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc(O)cc1[O-]	Cc1cc([O-])cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1[O-]	mol11939	Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O
11.45	IUPAC digitized pKa	-3	-4	Cc1cc([O-])cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1[O-]	Cc1cc([O-])cc([O-])c1-c1c(C)cc([O-])cc1[O-]	mol11939	Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O
10.1999998092651	QSARToolbox	-2	-3	Cc1cc([O-])cc(O)c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc(O)cc([O-])c1-c1c(C)cc(O)cc1[O-]	Cc1cc([O-])cc([O-])c1-c1c(C)cc([O-])cc1O,Cc1cc([O-])cc([O-])c1-c1c(C)cc(O)cc1[O-]	mol11939	Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O
3.88	IUPAC digitized pKa	0	-1	CCCC(CC(=O)O)(CC(=O)O)c1ccccc1	CCCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	mol11941	CCCC(CC(=O)O)(CC(=O)O)c1ccccc1
6.94	IUPAC digitized pKa	-1	-2	CCCC(CC(=O)[O-])(CC(=O)O)c1ccccc1	CCCC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1	mol11941	CCCC(CC(=O)O)(CC(=O)O)c1ccccc1
11.72	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.56	IUPAC digitized pKa	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.64	OCHEM	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.6000003814697	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.7200002670288	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.5600004196167	QSARToolbox	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.57	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1	CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1	mol2027	CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
11.7	IUPAC digitized pKa	0	-1	CC(C)(C)c1cccc(C(C)(C)C)c1O	CC(C)(C)c1cccc(C(C)(C)C)c1[O-]	mol2028	CC(C)(C)c1cccc(C(C)(C)C)c1O
11.6999998092651	QSARToolbox	0	-1	CC(C)(C)c1cccc(C(C)(C)C)c1O	CC(C)(C)c1cccc(C(C)(C)C)c1[O-]	mol2028	CC(C)(C)c1cccc(C(C)(C)C)c1O
10.293	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.513	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.431	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.359	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.233	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.176	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.122	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.073	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.023	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
10.29	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1	mol831	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
6.3	IUPAC digitized pKa	0	-1	CCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCC(=O)[O-]	mol11943	CCCCCCCCCCCCCC(=O)O
4.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCC(=O)[O-]	mol11943	CCCCCCCCCCCCCC(=O)O
7.73	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)cc(O)c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)cc([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([O-])c21	mol11944	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
9.68	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)cc([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc([O-])c21	mol11944	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
8.7	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)cc([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([O-])c21	O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])cc([O-])c21	mol11944	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
6.07	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.1	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.6	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.03	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.49	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
10.85	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.53999996185303	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
6.05000019073486	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.0100002288818	QSARToolbox	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
4.69999980926514	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
6.84999990463257	QSARToolbox	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
5.803333333	AttenGpKa training set	-1	-2	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
11.0	AttenGpKa training set	-2	-3	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2[O-],O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2O,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2[O-]	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c([O-])c2[O-]	mol11945	O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
7.9	IUPAC digitized pKa	0	-1	[O-]c1c([NH+]=Nc2ccccn2)ccc2cccnc12,Oc1c(N=Nc2ccccn2)ccc2cccnc12,[O-]c1c(N=Nc2cccc[nH+]2)ccc2cccnc12,[O-]c1c(N=Nc2ccccn2)ccc2ccc[nH+]c12,[O-]c1c(N=[NH+]c2ccccn2)ccc2cccnc12	[O-]c1c(N=Nc2ccccn2)ccc2cccnc12	mol11946	Oc1c(N=Nc2ccccn2)ccc2cccnc12
8.5	IUPAC digitized pKa	0	-1	[O-]N=C(C(=[NH+]O)c1ccccc1)c1ccccc1,ON=C(C(=NO)c1ccccc1)c1ccccc1	[O-]N=C(C(=NO)c1ccccc1)c1ccccc1	mol11950	ON=C(C(=NO)c1ccccc1)c1ccccc1
2.12	IUPAC digitized pKa	1	0	Cc1ccccc1[NH+]=[NH+]c1ccc([O-])c(C(=O)O)c1,Cc1ccccc1[NH+]=Nc1ccc(O)c(C(=O)O)c1,Cc1ccccc1[NH+]=[NH+]c1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1N=[NH+]c1ccc(O)c(C(=O)O)c1	Cc1ccccc1[NH+]=[NH+]c1ccc([O-])c(C(=O)[O-])c1,Cc1ccccc1[NH+]=Nc1ccc([O-])c(C(=O)O)c1,Cc1ccccc1N=[NH+]c1ccc([O-])c(C(=O)O)c1,Cc1ccccc1[NH+]=Nc1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1N=[NH+]c1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1	mol11952	Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1
11.61	IUPAC digitized pKa	-1	-2	Cc1ccccc1[NH+]=Nc1ccc([O-])c(C(=O)[O-])c1,Cc1ccccc1N=Nc1ccc([O-])c(C(=O)O)c1,Cc1ccccc1N=Nc1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1N=[NH+]c1ccc([O-])c(C(=O)[O-])c1	Cc1ccccc1N=Nc1ccc([O-])c(C(=O)[O-])c1	mol11952	Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1
11.61	IUPAC digitized pKa	-1	-2	Cc1cccc(N=Nc2ccc([O-])c(C(=O)O)c2)c1,Cc1cccc(N=Nc2ccc(O)c(C(=O)[O-])c2)c1,Cc1cccc([NH+]=Nc2ccc([O-])c(C(=O)[O-])c2)c1,Cc1cccc(N=[NH+]c2ccc([O-])c(C(=O)[O-])c2)c1	Cc1cccc(N=Nc2ccc([O-])c(C(=O)[O-])c2)c1	mol11953	Cc1cccc(N=Nc2ccc(O)c(C(=O)O)c2)c1
11.63	IUPAC digitized pKa	-1	-2	Cc1ccc([NH+]=Nc2ccc([O-])c(C(=O)[O-])c2)cc1,Cc1ccc(N=Nc2ccc([O-])c(C(=O)O)c2)cc1,Cc1ccc(N=Nc2ccc(O)c(C(=O)[O-])c2)cc1,Cc1ccc(N=[NH+]c2ccc([O-])c(C(=O)[O-])c2)cc1	Cc1ccc(N=Nc2ccc([O-])c(C(=O)[O-])c2)cc1	mol11954	Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
11.4	IUPAC digitized pKa	-1	-2	Cc1ccc(O)c(N=Nc2ccccc2C(=O)[O-])c1,Cc1ccc([O-])c(N=Nc2ccccc2C(=O)O)c1,Cc1ccc([O-])c([NH+]=Nc2ccccc2C(=O)[O-])c1,Cc1ccc([O-])c(N=[NH+]c2ccccc2C(=O)[O-])c1	Cc1ccc([O-])c(N=Nc2ccccc2C(=O)[O-])c1	mol11955	Cc1ccc(O)c(N=Nc2ccccc2C(=O)O)c1
11.62	IUPAC digitized pKa	-1	-2	COc1ccc([NH+]=Nc2ccc([O-])c(C(=O)[O-])c2)cc1,COc1ccc(N=Nc2ccc(O)c(C(=O)[O-])c2)cc1,COc1ccc(N=[NH+]c2ccc([O-])c(C(=O)[O-])c2)cc1,COc1ccc(N=Nc2ccc([O-])c(C(=O)O)c2)cc1	COc1ccc(N=Nc2ccc([O-])c(C(=O)[O-])c2)cc1	mol11956	COc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
4.97	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]	O=[N+]([O-])[C-](C(c1ccccc1)c1ccccc1)[N+](=O)[O-]	mol11957	O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
8.43	IUPAC digitized pKa	0	-1	O=C(Cc1ccccc1)N(O)c1ccccc1	O=C(Cc1ccccc1)N([O-])c1ccccc1	mol11958	O=C(Cc1ccccc1)N(O)c1ccccc1
7.87	IUPAC digitized pKa	0	-1	O=C(Cc1ccccc1)N(O)c1ccccc1	O=C(Cc1ccccc1)N([O-])c1ccccc1	mol11958	O=C(Cc1ccccc1)N(O)c1ccccc1
9.80000019073486	QSARToolbox	0	-1	O=C(Cc1ccccc1)N(O)c1ccccc1	O=C(Cc1ccccc1)N([O-])c1ccccc1	mol11958	O=C(Cc1ccccc1)N(O)c1ccccc1
8.08	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)N(O)c1ccccc1	Cc1ccccc1C(=O)N([O-])c1ccccc1	mol11960	Cc1ccccc1C(=O)N(O)c1ccccc1
8.41	IUPAC digitized pKa	0	-1	Cc1ccccc1C(=O)N(O)c1ccccc1	Cc1ccccc1C(=O)N([O-])c1ccccc1	mol11960	Cc1ccccc1C(=O)N(O)c1ccccc1
8.53	IUPAC digitized pKa	0	-1	Cc1cccc(C(=O)N(O)c2ccccc2)c1	Cc1cccc(C(=O)N([O-])c2ccccc2)c1	mol11961	Cc1cccc(C(=O)N(O)c2ccccc2)c1
8.67	IUPAC digitized pKa	0	-1	Cc1cccc(N(O)C(=O)c2ccccc2)c1	Cc1cccc(N([O-])C(=O)c2ccccc2)c1	mol11963	Cc1cccc(N(O)C(=O)c2ccccc2)c1
10.96	IUPAC digitized pKa	0	-1	CC(=O)c1ccc([NH+]=NN([O-])c2ccccc2)cc1,CC(=O)c1ccc(N=[NH+]N([O-])c2ccccc2)cc1,CC(=O)c1ccc(N=NN(O)c2ccccc2)cc1	CC(=O)c1ccc(N=NN([O-])c2ccccc2)cc1	mol11966	CC(=O)c1ccc(N=NN(O)c2ccccc2)cc1
3.62	IUPAC digitized pKa	0	-1	O=C(O)CP(=O)(c1ccccc1)c1ccccc1	O=C([O-])CP(=O)(c1ccccc1)c1ccccc1	mol833	O=C(O)CP(=O)(c1ccccc1)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CP(=O)(c1ccccc1)c1ccccc1	O=C([O-])CP(=O)(c1ccccc1)c1ccccc1	mol833	O=C(O)CP(=O)(c1ccccc1)c1ccccc1
5.2	IUPAC digitized pKa	1	0	COC(=O)C(C(=O)OC)c1[nH+]ccc2ccccc12	COC(=O)C(C(=O)OC)c1nccc2ccccc12	mol11971	COC(=O)C(C(=O)OC)c1nccc2ccccc12
2.98	IUPAC digitized pKa	1	0	[NH3+]NC(=O)C(c1ccccc1)c1ccccc1	NNC(=O)C(c1ccccc1)c1ccccc1	mol11972	NNC(=O)C(c1ccccc1)c1ccccc1
13.0	IUPAC digitized pKa	0	-1	NNC(=O)C(c1ccccc1)c1ccccc1	NNC(=O)[C-](c1ccccc1)c1ccccc1,N[N-]C(=O)C(c1ccccc1)c1ccccc1	mol11972	NNC(=O)C(c1ccccc1)c1ccccc1
11.66	IUPAC digitized pKa	0	-1	CC(=O)Nc1ccc([NH+]=NN([O-])c2ccccc2)cc1,CC(=O)Nc1ccc(N=[NH+]N([O-])c2ccccc2)cc1,CC(=O)Nc1ccc(N=NN(O)c2ccccc2)cc1	CC(=O)Nc1ccc(N=NN([O-])c2ccccc2)cc1	mol11975	CC(=O)Nc1ccc(N=NN(O)c2ccccc2)cc1
7.21	IUPAC digitized pKa	0	-1	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	C=CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11976	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
7.21000003814697	QSARToolbox	0	-1	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	C=CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11976	C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
6.18	IUPAC digitized pKa	0	-1	NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O	NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O	mol11977	NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O
13.21	IUPAC digitized pKa	-2	-3	[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O,[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C([NH-])=O,[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O,NC(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O	[NH-]C(=O)C(Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C([NH-])=O,[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[n-]c1=O)C(N)=O,[NH-]C(=O)[C-](Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C([NH-])=O	mol11977	NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O
12.18	IUPAC digitized pKa	0	-1	Cc1ccc([NH+]=NN([O-])c2ccc(C)cc2)cc1,Cc1ccc(N=[NH+]N([O-])c2ccc(C)cc2)cc1,Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1	Cc1ccc(N=NN([O-])c2ccc(C)cc2)cc1	mol11978	Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1
0.92	IUPAC digitized pKa	0	-1	Cc1ccc(O[P@](=O)(O)c2ccc(C)cc2)cc1	Cc1ccc(O[P@](=O)([O-])c2ccc(C)cc2)cc1	mol11980	Cc1ccc(OP(=O)(O)c2ccc(C)cc2)cc1
1.0	IUPAC digitized pKa	0	-1	O=P(O)(OCc1ccccc1)OCc1ccccc1	O=P([O-])(OCc1ccccc1)OCc1ccccc1	mol2356	O=P(O)(OCc1ccccc1)OCc1ccccc1
0.7	IUPAC digitized pKa	0	-1	O=P(O)(OCc1ccccc1)OCc1ccccc1	O=P([O-])(OCc1ccccc1)OCc1ccccc1	mol2356	O=P(O)(OCc1ccccc1)OCc1ccccc1
1.04999995231628	QSARToolbox	0	-1	O=P(O)(OCc1ccccc1)OCc1ccccc1	O=P([O-])(OCc1ccccc1)OCc1ccccc1	mol2356	O=P(O)(OCc1ccccc1)OCc1ccccc1
0.4	IUPAC digitized pKa	0	-1	Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1	Cc1ccc(OP(=O)([O-])Oc2ccc(C)cc2)cc1	mol834	Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1
7.99	IUPAC digitized pKa	0	-1	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CC(C)C1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11983	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O
7.98999977111816	QSARToolbox	0	-1	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CC(C)C1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11983	CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O
7.9	IUPAC digitized pKa	0	-1	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O	CCC1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11984	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O
7.90000009536743	QSARToolbox	0	-1	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O	CCC1(CCc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol11984	CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O
2.1	IUPAC digitized pKa	1	0	O=C(O)CN(CC(=O)O)c1ccc([NH+](CC(=O)O)CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc([NH+](CC(=O)O)CC(=O)O)cc1	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)c1ccc([NH+](CC(=O)O)CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc([NH+](CC(=O)O)CC(=O)O)cc1	mol11985	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
2.79	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)c1ccc([NH+](CC(=O)O)CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc([NH+](CC(=O)O)CC(=O)O)cc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])c1ccc([NH+](CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)c1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1	mol11985	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
4.99	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccc(N(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])c1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(N(CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)c1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(N(CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])c1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1	mol11985	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
6.01	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CC(=O)[O-])c1ccc(N(CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])c1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	mol11985	O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
3.16	IUPAC digitized pKa	1	0	CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol11987	CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.21	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol11987	CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
3.65	IUPAC digitized pKa	0	-1	O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1[NH2+]CCO,O=C(O)c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1NCCO,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,O=C(O)c1cc(N(CCO)CCO)c(C(=O)[O-])cc1[NH2+]CCO,O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)O)cc1NCCO,O=C([O-])c1cc(N(CCO)CCO)c(C(=O)O)cc1[NH2+]CCO	O=C(O)c1cc(N(CCO)CCO)c(C(=O)[O-])cc1NCCO,O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1NCCO,O=C([O-])c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,O=C([O-])c1cc(N(CCO)CCO)c(C(=O)[O-])cc1[NH2+]CCO	mol11988	O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO
8.29	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(N(CCO)CCO)c(C(=O)[O-])cc1NCCO,O=C([O-])c1cc([NH+](CCO)CCO)c(C(=O)[O-])cc1NCCO,O=C([O-])c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,O=C([O-])c1cc(N(CCO)CCO)c(C(=O)[O-])cc1[NH2+]CCO	O=C([O-])c1cc(N(CCO)CCO)c(C(=O)[O-])cc1NCCO	mol11988	O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO
10.83	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1[O-]	mol2357	CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O
8.18	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1[O-]	mol2358	CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O
6.65	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.92	Datawarrior	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.9200001	OCHEM	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.90000009536743	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.65000009536743	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
6.92000007629395	QSARToolbox	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol2359	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
10.4	IUPAC digitized pKa	-1	-2	CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1[O-]	mol11989	CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1O
7.89	IUPAC digitized pKa	0	-1	CCCC[C@@H](CC)CC1(CC)C(=O)NC(=O)NC1=O	CCCC[C@@H](CC)CC1(CC)C(=O)[N-]C(=O)NC1=O	mol11990	CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O
7.8899998664856	QSARToolbox	0	-1	CCCC[C@@H](CC)CC1(CC)C(=O)NC(=O)NC1=O	CCCC[C@@H](CC)CC1(CC)C(=O)[N-]C(=O)NC1=O	mol11990	CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O
2.2	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.7	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.79	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.81	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.45	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.35	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.69	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.56	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.75	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.65	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.41	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.91	IUPAC digitized pKa	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.65	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.72	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	QSARToolbox	2	1	O=C(O)C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11991	O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.1	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.7	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.67	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.17	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.74	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.64	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.14	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.09999990463257	QSARToolbox	-1	-2	O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCOCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11992	O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.65	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.85	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.46	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.4	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.5	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.67	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.22	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.15	IUPAC digitized pKa	1	0	O=C(O)CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.4	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.94	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.65000009536743	QSARToolbox	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8.85000038146973	QSARToolbox	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.83	AttenGpKa training set	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.195	AttenGpKa training set	-2	-3	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.355	AttenGpKa training set	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.865	AttenGpKa training set	-1	-2	O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCOCCOCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11993	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.58	IUPAC digitized pKa	1	0	O=C(O)CN(CCN(CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol11994	O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O
3.54	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11994	O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O
8.0	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CCO)CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11994	O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O
9.3	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCO)CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol11994	O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O
7.85	IUPAC digitized pKa	0	-1	O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1	O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N([O-])c1ccccc1	mol2030	O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1
7.88	IUPAC digitized pKa	0	-1	O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1	O=C(c1ccccc1C(F)(F)F)N([O-])c1ccccc1	mol2031	O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1
8.15	IUPAC digitized pKa	0	-1	O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1	O=C(c1cccc(C(F)(F)F)c1)N([O-])c1ccccc1	mol835	O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1
7.98	IUPAC digitized pKa	0	-1	O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1	O=C(c1ccc(C(F)(F)F)cc1)N([O-])c1ccccc1	mol2360	O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1
11.0	IUPAC digitized pKa	0	-1	COc1ccc(NC(=S)c2ccccc2)cc1	COc1ccc([N-]C(=S)c2ccccc2)cc1	mol12000	COc1ccc(NC(=S)c2ccccc2)cc1
11.36	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccccc2)cc1	COc1ccc([N-]C(=S)c2ccccc2)cc1	mol12000	COc1ccc(NC(=S)c2ccccc2)cc1
6.94	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol12001	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.9400001	OCHEM	0	-1	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol12001	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
6.94000005722046	QSARToolbox	0	-1	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol12001	CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
8.34	IUPAC digitized pKa	0	-1	CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol12003	CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
7.61	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol12004	CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.01	IUPAC digitized pKa	0	-1	CN(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	CN(C)c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol12005	CN(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
9.46	IUPAC digitized pKa	0	-1	CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CN(C)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol12006	CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
1.95	IUPAC digitized pKa	3	2	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]c[nH+]c32)[C@H](O)[C@@H]1O)C(=O)O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])[nH+]c[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O	N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)C(=O)O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]c[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	mol12007	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
3.5	IUPAC digitized pKa	2	1	N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)C(=O)O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]c[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2c[nH+]c3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)C(=O)[O-],N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)C(=O)O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1O)C(=O)[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c([NH3+])[nH+]cnc32)[C@H](O)[C@@H]1O)C(=O)[O-],[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O	mol12007	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
3.8	IUPAC digitized pKa	2	1	CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1	CC(=O)N(c1cc(C)ccc1C)[NH+]1CCNCC1,CC(=O)N(c1cc(C)ccc1C)N1CC[NH2+]CC1	mol12008	CC(=O)N(c1cc(C)ccc1C)N1CCNCC1
9.3	IUPAC digitized pKa	1	0	CC(=O)N(c1cc(C)ccc1C)[NH+]1CCNCC1,CC(=O)N(c1cc(C)ccc1C)N1CC[NH2+]CC1	CC(=O)N(c1cc(C)ccc1C)N1CCNCC1	mol12008	CC(=O)N(c1cc(C)ccc1C)N1CCNCC1
4.2	IUPAC digitized pKa	2	1	CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1	CC(=O)N(c1c(C)cccc1C)N1CC[NH2+]CC1,CC(=O)N(c1c(C)cccc1C)[NH+]1CCNCC1	mol12009	CC(=O)N(c1c(C)cccc1C)N1CCNCC1
9.4	IUPAC digitized pKa	1	0	CC(=O)N(c1c(C)cccc1C)N1CC[NH2+]CC1,CC(=O)N(c1c(C)cccc1C)[NH+]1CCNCC1	CC(=O)N(c1c(C)cccc1C)N1CCNCC1	mol12009	CC(=O)N(c1c(C)cccc1C)N1CCNCC1
11.79	IUPAC digitized pKa	0	-1	O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO	O=C(C(=[SH+])N(CCC[O-])CCC[O-])N(CCCO)CCCO,O=C(C(=S)N(CCC[O-])CCCO)N(CCCO)CCCO,O=C(C(=[SH+])N(CCC[O-])CCCO)N(CCC[O-])CCCO,O=C(C(=[SH+])N(CCCO)CCCO)N(CCC[O-])CCC[O-],O=C(C(=S)N(CCCO)CCCO)N(CCC[O-])CCCO	mol12010	O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO
11.67	IUPAC digitized pKa	0	-1	O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO	O=C(C(=[SH+])N(CCC[O-])CCC[O-])N(CCCO)CCCO,O=C(C(=S)N(CCC[O-])CCCO)N(CCCO)CCCO,O=C(C(=[SH+])N(CCC[O-])CCCO)N(CCC[O-])CCCO,O=C(C(=[SH+])N(CCCO)CCCO)N(CCC[O-])CCC[O-],O=C(C(=S)N(CCCO)CCCO)N(CCC[O-])CCCO	mol12010	O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO
2.34	IUPAC digitized pKa	1	0	CCCC[P+](CCCC)(CCCC)CC(=O)O	CCCC[P+](CCCC)(CCCC)CC(=O)[O-]	mol12011	CCCC[P+](CCCC)(CCCC)CC(=O)O
2.33999991416931	QSARToolbox	1	0	CCCC[P+](CCCC)(CCCC)CC(=O)O	CCCC[P+](CCCC)(CCCC)CC(=O)[O-]	mol12011	CCCC[P+](CCCC)(CCCC)CC(=O)O
3.644	IUPAC digitized pKa	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
3.64	Datawarrior	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
3.6400001	OCHEM	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
3.64000010490417	QSARToolbox	0	-1	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1	mol836	Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
8.05	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1[O-]	mol837	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
7.93	OCHEM	0	-1	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1[O-]	mol837	CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
12.23	IUPAC digitized pKa	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.55	Datawarrior	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1999998092651	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.6000003814697	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.5500001907349	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.2299995422363	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.365	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol838	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
11.59	IUPAC digitized pKa	0	-1	CCCc1cc(CCC)c(O)c(CCC)c1	CCCc1cc(CCC)c([O-])c(CCC)c1	mol839	CCCc1cc(CCC)c(O)c(CCC)c1
11.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCc1cc(CCC)c(O)c(CCC)c1	CCCc1cc(CCC)c([O-])c(CCC)c1	mol839	CCCc1cc(CCC)c(O)c(CCC)c1
11.5900001525879	QSARToolbox	0	-1	CCCc1cc(CCC)c(O)c(CCC)c1	CCCc1cc(CCC)c([O-])c(CCC)c1	mol839	CCCc1cc(CCC)c(O)c(CCC)c1
12.15	IUPAC digitized pKa	0	-1	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2361	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1000003814697	QSARToolbox	0	-1	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2361	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1499996185303	QSARToolbox	0	-1	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2361	COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
3.54	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1	O=C1c2ccccc2C(=O)[C-]1c1ccc(Br)cc1	mol12022	O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
3.0	IUPAC digitized pKa	1	0	[O-]c1ccc([NH+]=[NH+]c2ccccn2)c2ccccc12,Oc1ccc([NH+]=Nc2ccccn2)c2ccccc12,Oc1ccc(N=Nc2cccc[nH+]2)c2ccccc12,Oc1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2cccc[nH+]2)c2ccccc12	Oc1ccc(N=Nc2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=Nc2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2ccccn2)c2ccccc12	mol12026	Oc1ccc(N=Nc2ccccn2)c2ccccc12
9.1	IUPAC digitized pKa	0	-1	Oc1ccc(N=Nc2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=Nc2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2ccccn2)c2ccccc12	[O-]c1ccc(N=Nc2ccccn2)c2ccccc12	mol12026	Oc1ccc(N=Nc2ccccn2)c2ccccc12
3.1	IUPAC digitized pKa	1	0	[O-]c1ccc([NH+]=[NH+]c2ccccn2)c2ccccc12,Oc1ccc([NH+]=Nc2ccccn2)c2ccccc12,Oc1ccc(N=Nc2cccc[nH+]2)c2ccccc12,Oc1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2cccc[nH+]2)c2ccccc12	Oc1ccc(N=Nc2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=Nc2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2ccccn2)c2ccccc12	mol12026	Oc1ccc(N=Nc2ccccn2)c2ccccc12
9.5	IUPAC digitized pKa	0	-1	Oc1ccc(N=Nc2ccccn2)c2ccccc12,[O-]c1ccc(N=[NH+]c2ccccn2)c2ccccc12,[O-]c1ccc(N=Nc2cccc[nH+]2)c2ccccc12,[O-]c1ccc([NH+]=Nc2ccccn2)c2ccccc12	[O-]c1ccc(N=Nc2ccccn2)c2ccccc12	mol12026	Oc1ccc(N=Nc2ccccn2)c2ccccc12
2.9	IUPAC digitized pKa	1	0	[O-]c1ccc2ccccc2c1[NH+]=Nc1cccc[nH+]1,[O-]c1ccc2ccccc2c1N=[NH+]c1cccc[nH+]1,Oc1ccc2ccccc2c1[NH+]=Nc1ccccn1,Oc1ccc2ccccc2c1N=Nc1cccc[nH+]1,[O-]c1ccc2ccccc2c1[NH+]=[NH+]c1ccccn1,Oc1ccc2ccccc2c1N=[NH+]c1ccccn1	Oc1ccc2ccccc2c1N=Nc1ccccn1,[O-]c1ccc2ccccc2c1N=[NH+]c1ccccn1,[O-]c1ccc2ccccc2c1N=Nc1cccc[nH+]1,[O-]c1ccc2ccccc2c1[NH+]=Nc1ccccn1	mol12027	Oc1ccc2ccccc2c1N=Nc1ccccn1
11.2	IUPAC digitized pKa	0	-1	Oc1ccc2ccccc2c1N=Nc1ccccn1,[O-]c1ccc2ccccc2c1N=[NH+]c1ccccn1,[O-]c1ccc2ccccc2c1N=Nc1cccc[nH+]1,[O-]c1ccc2ccccc2c1[NH+]=Nc1ccccn1	[O-]c1ccc2ccccc2c1N=Nc1ccccn1	mol12027	Oc1ccc2ccccc2c1N=Nc1ccccn1
8.3	IUPAC digitized pKa	-1	-2	O=C(CC(=O)c1cccc(S(=O)(=O)[O-])c1)c1ccccc1	O=C([CH-]C(=O)c1cccc(S(=O)(=O)[O-])c1)c1ccccc1	mol12030	O=C(CC(=O)c1cccc(S(=O)(=O)O)c1)c1ccccc1
8.27	IUPAC digitized pKa	-1	-2	O=C(CC(=O)c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1	O=C([CH-]C(=O)c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1	mol12031	O=C(CC(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1
8.64	IUPAC digitized pKa	0	-1	O=C(C=Cc1ccccc1)N(O)c1ccccc1	O=C(C=Cc1ccccc1)N([O-])c1ccccc1	mol12033	O=C(C=Cc1ccccc1)N(O)c1ccccc1
8.8	IUPAC digitized pKa	0	-1	O=C(C=Cc1ccccc1)N(O)c1ccccc1	O=C(C=Cc1ccccc1)N([O-])c1ccccc1	mol12033	O=C(C=Cc1ccccc1)N(O)c1ccccc1
8.79	IUPAC digitized pKa	0	-1	O=C(C=Cc1ccccc1)N(O)c1ccccc1	O=C(C=Cc1ccccc1)N([O-])c1ccccc1	mol12033	O=C(C=Cc1ccccc1)N(O)c1ccccc1
8.46	IUPAC digitized pKa	0	-1	Cc1ccccc1N(O)C(=O)Cc1ccccc1	Cc1ccccc1N([O-])C(=O)Cc1ccccc1	mol841	Cc1ccccc1N(O)C(=O)Cc1ccccc1
8.44	IUPAC digitized pKa	0	-1	COc1ccc(C(=O)N(O)c2ccccc2C)cc1	COc1ccc(C(=O)N([O-])c2ccccc2C)cc1	mol842	COc1ccc(C(=O)N(O)c2ccccc2C)cc1
4.35	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
8.9	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	CC(=O)[N-][C@@H](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1,CC(=O)N[C@@H](C(=O)[CH-]CC(=O)[O-])C(=O)OCc1ccccc1,CC(=O)[N-][C-](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,CC(=O)N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1,CC(=O)[N-][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1,CC(=O)N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
4.34999990463257	QSARToolbox	0	-1	CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
3.59	IUPAC digitized pKa	1	0	CC1=Nc2ncc[nH+]c2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1,CC1=Nc2[nH+]ccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1,CC1=[NH+]c2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	mol12038	CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1
8.51	IUPAC digitized pKa	0	-1	CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1	CC1=Nc2nccnc2[C@@H]([C-]2C(=O)CC(C)(C)CC2=O)N1,CC1=Nc2nccnc2[C@@H](C2C(=O)[CH-]C(C)(C)CC2=O)N1,CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)[N-]1	mol12038	CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1
7.91	IUPAC digitized pKa	0	-1	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CCCCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol12039	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O	CCCCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	mol12039	CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
3.5	IUPAC digitized pKa	1	0	O=C(NCC(=O)[C@@]1(C(=O)O)CCCC[NH2+]1)c1ccccc1	O=C(NCC(=O)[C@@]1(C(=O)[O-])CCCC[NH2+]1)c1ccccc1,O=C(NCC(=O)[C@@]1(C(=O)O)CCCCN1)c1ccccc1	mol12040	O=C(NCC(=O)C1(C(=O)O)CCCCN1)c1ccccc1
1.9	IUPAC digitized pKa	1	0	O=C(O)CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)Cc1ccccc1,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)O	mol12041	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
5.1	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)Cc1ccccc1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1)CC(=O)[O-]	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])Cc1ccccc1,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)[O-]	mol12041	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
9.84	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])Cc1ccccc1,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1)CC(=O)[O-]	mol12041	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
1.89999997615814	QSARToolbox	1	0	O=C(O)CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O	O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)Cc1ccccc1,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)Cc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1)CC(=O)O	mol12041	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
8.7	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1[O-]	mol12042	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O
8.89	OCHEM	0	-1	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1[O-]	mol12042	CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O
3.76	IUPAC digitized pKa	1	0	CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol12043	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.46	AttenGpKa training set	1	0	CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol12043	CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
9.53	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1[O-]	mol12045	CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O
9.76	IUPAC digitized pKa	0	-1	CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O	mol12047	CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
6.3	IUPAC digitized pKa	0	-1	[O-]c1ccc(N=Nc2[nH+]c(-c3ccccc3)cs2)c(O)c1,[O-]c1ccc([NH+]=Nc2[nH+]c(-c3ccccc3)cs2)c([O-])c1,[O-]c1cc(O)ccc1[NH+]=Nc1nc(-c2ccccc2)cs1,[O-]c1ccc([NH+]=Nc2nc(-c3ccccc3)cs2)c(O)c1,[O-]c1ccc(N=[NH+]c2nc(-c3ccccc3)cs2)c(O)c1,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1nc(-c2ccccc2)cs1,[O-]c1ccc([NH+]=[NH+]c2nc(-c3ccccc3)cs2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1[nH+]c(-c2ccccc2)cs1,[O-]c1ccc(N=[NH+]c2[nH+]c(-c3ccccc3)cs2)c([O-])c1	[O-]c1ccc([NH+]=Nc2nc(-c3ccccc3)cs2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1nc(-c2ccccc2)cs1,[O-]c1ccc(N=[NH+]c2nc(-c3ccccc3)cs2)c([O-])c1,[O-]c1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,[O-]c1ccc(N=Nc2[nH+]c(-c3ccccc3)cs2)c([O-])c1	mol12052	Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1
9.6	IUPAC digitized pKa	-1	-2	[O-]c1ccc([NH+]=Nc2nc(-c3ccccc3)cs2)c([O-])c1,[O-]c1cc(O)ccc1N=Nc1nc(-c2ccccc2)cs1,[O-]c1ccc(N=[NH+]c2nc(-c3ccccc3)cs2)c([O-])c1,[O-]c1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,[O-]c1ccc(N=Nc2[nH+]c(-c3ccccc3)cs2)c([O-])c1	[O-]c1ccc(N=Nc2nc(-c3ccccc3)cs2)c([O-])c1	mol12052	Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1
9.5	IUPAC digitized pKa	-1	-2	NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1,[NH-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1	[NH-]S(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1	mol12053	NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1
2.8	IUPAC digitized pKa	1	0	C(=Cc1[nH+]ccc2ccsc12)c1ccccc1	C(=Cc1nccc2ccsc12)c1ccccc1	mol12054	C(=Cc1nccc2ccsc12)c1ccccc1
3.8	IUPAC digitized pKa	2	1	CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1	CC(=O)N(c1c(C)cccc1C)N1CC[NH+](C)CC1,CC(=O)N(c1c(C)cccc1C)[NH+]1CCN(C)CC1	mol12055	CC(=O)N(c1c(C)cccc1C)N1CCN(C)CC1
9.0	IUPAC digitized pKa	1	0	CC(=O)N(c1c(C)cccc1C)N1CC[NH+](C)CC1,CC(=O)N(c1c(C)cccc1C)[NH+]1CCN(C)CC1	CC(=O)N(c1c(C)cccc1C)N1CCN(C)CC1	mol12055	CC(=O)N(c1c(C)cccc1C)N1CCN(C)CC1
3.6	IUPAC digitized pKa	1	0	CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol12056	CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
2.78	IUPAC digitized pKa	0	-1	O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O	O=C(c1ccccc1)[C-]1C(=O)c2ccccc2C1=O	mol2694	O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O
2.46	Caine	0	-1	O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O	O=C(c1ccccc1)[C-]1C(=O)c2ccccc2C1=O	mol2694	O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O
7.55	IUPAC digitized pKa	0	-1	Oc1ccccc1-c1cc2ccccc2cc1O	[O-]c1ccccc1-c1cc2ccccc2cc1O,[O-]c1cc2ccccc2cc1-c1ccccc1O	mol12059	Oc1ccccc1-c1cc2ccccc2cc1O
7.5500002	OCHEM	0	-1	Oc1ccccc1-c1cc2ccccc2cc1O	[O-]c1ccccc1-c1cc2ccccc2cc1O,[O-]c1cc2ccccc2cc1-c1ccccc1O	mol12059	Oc1ccccc1-c1cc2ccccc2cc1O
7.94000005722046	QSARToolbox	0	-1	Oc1ccccc1-c1cc2ccccc2cc1O	[O-]c1ccccc1-c1cc2ccccc2cc1O,[O-]c1cc2ccccc2cc1-c1ccccc1O	mol12059	Oc1ccccc1-c1cc2ccccc2cc1O
2.22	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)C(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)[C@H](O)C(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])[C@H](O)C(C(=O)O)(c1ccccc1)c1ccccc1	mol12063	O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1
6.35	IUPAC digitized pKa	-1	-2	O=C(O)[C@H](O)C(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])[C@H](O)C(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])[C@H](O)C(C(=O)[O-])(c1ccccc1)c1ccccc1	mol12063	O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1
3.59	IUPAC digitized pKa	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
8.59	IUPAC digitized pKa	-1	-2	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
3.5	IUPAC digitized pKa	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
8.35	IUPAC digitized pKa	-1	-2	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
2.66	OCHEM	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
3.33	Hunt	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
3.58999991416931	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
8.94999980926514	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	O=C(/C=C/c1ccc([O-])c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	mol645	O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
8.68	IUPAC digitized pKa	0	-1	CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol2033	CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
5.5	IUPAC digitized pKa	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C1=O	mol12072	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O
7.7	IUPAC digitized pKa	0	-1	[O-]c1ccccc1[NH+]=[NH+]c1c([O-])ccc2ccccc12,[O-]c1ccc2ccccc2c1[NH+]=Nc1ccccc1O,[O-]c1ccc2ccccc2c1N=[NH+]c1ccccc1O,[O-]c1ccccc1N=[NH+]c1c(O)ccc2ccccc12,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,[O-]c1ccccc1[NH+]=Nc1c(O)ccc2ccccc12	[O-]c1ccccc1N=Nc1c(O)ccc2ccccc12,[O-]c1ccc2ccccc2c1N=Nc1ccccc1O,[O-]c1ccccc1N=[NH+]c1c([O-])ccc2ccccc12,[O-]c1ccccc1[NH+]=Nc1c([O-])ccc2ccccc12	mol12074	Oc1ccccc1N=Nc1c(O)ccc2ccccc12
12.4	IUPAC digitized pKa	-1	-2	[O-]c1ccccc1N=Nc1c(O)ccc2ccccc12,[O-]c1ccc2ccccc2c1N=Nc1ccccc1O,[O-]c1ccccc1N=[NH+]c1c([O-])ccc2ccccc12,[O-]c1ccccc1[NH+]=Nc1c([O-])ccc2ccccc12	[O-]c1ccccc1N=Nc1c([O-])ccc2ccccc12	mol12074	Oc1ccccc1N=Nc1c(O)ccc2ccccc12
7.65	IUPAC digitized pKa	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]1O	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]1[O-],O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)[C@H]1O,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C-]1O	mol12078	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1O
8.9	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1	CC1=NN(c2ccccc2)C(=O)C1=N[N-]c1ccccc1	mol12080	CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1
2.61	IUPAC digitized pKa	0	-1	O=C(O)[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	mol12083	O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1
4.22	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C@H](S[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol12083	O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1
11.19	IUPAC digitized pKa	-1	-2	CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)[O-])c2)cc1,CCOC(=O)c1ccc([NH+]=Nc2ccc([O-])c(C(=O)[O-])c2)cc1,CCOC(=O)c1ccc(N=Nc2ccc([O-])c(C(=O)O)c2)cc1,CCOC(=O)c1ccc(N=[NH+]c2ccc([O-])c(C(=O)[O-])c2)cc1	CCOC(=O)c1ccc(N=Nc2ccc([O-])c(C(=O)[O-])c2)cc1	mol12084	CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
8.0	IUPAC digitized pKa	0	-1	CCOC(=O)c1ccc(C(=O)N(O)c2ccccc2)cc1	CCOC(=O)c1ccc(C(=O)N([O-])c2ccccc2)cc1	mol12086	CCOC(=O)c1ccc(C(=O)N(O)c2ccccc2)cc1
5.8	IUPAC digitized pKa	0	-1	Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-]	Cc1ccccc1C(c1ccccc1C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol12088	Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-]
5.5	IUPAC digitized pKa	1	0	CCOC(=O)C(C(=O)OCC)c1[nH+]ccc2ccccc12	CCOC(=O)C(C(=O)OCC)c1nccc2ccccc12	mol12089	CCOC(=O)C(C(=O)OCC)c1nccc2ccccc12
5.03	IUPAC digitized pKa	1	0	CCOC(=O)C(C(=O)OCC)[n+]1cccc2ccccc21	CCOC(=O)[C-](C(=O)OCC)[n+]1cccc2ccccc21	mol12090	CCOC(=O)[C-](C(=O)OCC)[n+]1cccc2ccccc21
5.07	IUPAC digitized pKa	2	1	C[NH+](C)Cc1c(O)c(O)c(C[NH+](C)C)c2ccccc12	CN(C)Cc1c(O)c(O)c(C[NH+](C)C)c2ccccc12,C[NH+](C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12	mol12091	CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12
9.7	IUPAC digitized pKa	1	0	CN(C)Cc1c(O)c(O)c(C[NH+](C)C)c2ccccc12,C[NH+](C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12	CN(C)Cc1c(O)c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12,C[NH+](C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12	mol12091	CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12
12.1800003051758	QSARToolbox	0	-1	CN(C)Cc1c(O)c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c([O-])c(O)c(C[NH+](C)C)c2ccccc12,C[NH+](C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12	CN(C)Cc1c([O-])c(O)c(CN(C)C)c2ccccc12,CN(C)Cc1c([O-])c([O-])c(C[NH+](C)C)c2ccccc12	mol12091	CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12
6.3	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	mol12092	CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O
6.3000002	OCHEM	2	1	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	mol12092	CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O
6.30000019073486	QSARToolbox	2	1	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O	mol12092	CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O
2.0	IUPAC digitized pKa	2	1	O=C(O)C[NH+](CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.75	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.91	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.77	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.94	IUPAC digitized pKa	-2	-3	O=C([O-])C[NH+](CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.75	IUPAC digitized pKa	-3	-4	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCCCCCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12093	O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
1.9	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol12094	CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
6.53	IUPAC digitized pKa	-1	-2	CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12094	CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
9.76	IUPAC digitized pKa	-2	-3	CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	CCCCCCCCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12094	CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
1.89999997615814	QSARToolbox	1	0	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O	CCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],CCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	mol12094	CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
2.43	IUPAC digitized pKa	0	-1	CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)O	CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)[O-],CCCCCCCCCCCCCC[C@@H](C(=O)[O-])S(=O)(=O)O	mol12095	CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
5.15	IUPAC digitized pKa	-1	-2	CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)[O-],CCCCCCCCCCCCCC[C@@H](C(=O)[O-])S(=O)(=O)O	CCCCCCCCCCCCCC[C@@H](C(=O)[O-])S(=O)(=O)[O-]	mol12095	CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O
2.85	IUPAC digitized pKa	0	-1	CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC	CCCC[C@@H](CC)COP(=O)([O-])OC[C@H](CC)CCCC	mol12096	CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
2.35	AttenGpKa training set	0	-1	CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC	CCCC[C@@H](CC)COP(=O)([O-])OC[C@H](CC)CCCC	mol12096	CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
2.02	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([NH+]=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1	mol12101	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1
12.2	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([N+](=O)[O-])c1	mol12101	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1
9.3	IUPAC digitized pKa	0	-1	[O-]c1ccc2ccccc2c1[NH+]=Nc1ccc(Cl)cc1,Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1,[O-]c1ccc2ccccc2c1N=[NH+]c1ccc(Cl)cc1	[O-]c1ccc2ccccc2c1N=Nc1ccc(Cl)cc1	mol12102	Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1
7.47	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	O=[N+]([O-])c1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol12103	O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
8.08	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,O=[N+]([O-])c1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12104	O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
8.07999992370606	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,O=[N+]([O-])c1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	O=[N+]([O-])c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12104	O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
3.83	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2cc(O)cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2cc(O)cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=[NH+]c2cc([O-])cc3ccccc23)c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc(O)cc3ccccc23)c1O	mol12105	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O
10.53	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc([O-])cc3ccccc23)c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1[O-]	mol12105	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O
10.7	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2cc([O-])cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc(O)cc3ccccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc([O-])cc3ccccc23)c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1[O-]	mol12105	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O
8.96	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=[N+]([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=[N+]([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O	O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]	mol12106	O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
8.6	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=[N+]([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=[N+]([O-])c1cccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1,O=[N+]([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])c1,O=[N+]([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=[N+]([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1	O=[N+]([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1	mol12107	O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1
6.59	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1ccc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c1,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1	O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	mol12109	O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1
12.95	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,O=[N+]([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	O=[N+]([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	mol12109	O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1
4.03	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O	mol12110	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O
12.6	IUPAC digitized pKa	-4	-5	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1O,O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1[O-]	mol12110	O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O
4.29	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1	O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)[O-])c1	mol12111	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1
11.91	IUPAC digitized pKa	-4	-5	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)O)c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c(S(=O)(=O)[O-])c1	O=[N+]([O-])c1cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(S(=O)(=O)[O-])c1	mol12111	O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1
11.4	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc([NH+]=Nc2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,O=S(=O)(O)c1ccc(N=Nc2c([O-])ccc3ccccc23)cc1	O=S(=O)([O-])c1ccc(N=Nc2c([O-])ccc3ccccc23)cc1	mol12112	O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1
8.2	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])c3ccccc23)cc1	O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c3ccccc23)cc1	mol12113	O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1
7.3	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc([NH+]=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(N=[NH+]c3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1	mol12114	O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1
7.30000019073486	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc([NH+]=Nc3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(N=[NH+]c3ccccc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(N=Nc3ccccc3)c2c1	mol12114	O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1
7.03	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
13.04	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
13.39	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
6.94	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
6.88	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
6.83	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
6.79	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
12.78	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
12.56	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
12.36	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
12.19	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1	mol12115	O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1
7.4	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2cc([O-])cc3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2cc(O)cc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2cc(O)cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2cc(O)cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2cc([O-])cc3ccccc23)c1	O=S(=O)(O)c1ccc([O-])c(N=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2cc(O)cc3ccccc23)c1	mol12116	O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1
9.45	IUPAC digitized pKa	-2	-3	O=S(=O)(O)c1ccc([O-])c(N=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2cc([O-])cc3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2cc(O)cc3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2cc([O-])cc3ccccc23)c1	mol12116	O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1
7.0	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc([O-])c(N=[NH+]c2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c([NH+]=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc(O)c3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c([NH+]=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc(O)c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=[NH+]c2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=[NH+]c2ccc([O-])c3ccccc23)c1,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc(O)c3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])c3ccccc23)c1	mol12117	O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1
11.3	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc([O-])c([NH+]=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)(O)c1ccc([O-])c(N=Nc2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc(O)c3ccccc23)c1,O=S(=O)([O-])c1ccc([O-])c(N=[NH+]c2ccc([O-])c3ccccc23)c1,O=S(=O)([O-])c1ccc(O)c(N=Nc2ccc([O-])c3ccccc23)c1	O=S(=O)([O-])c1ccc([O-])c(N=Nc2ccc([O-])c3ccccc23)c1	mol12117	O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1
7.0	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc([NH+]=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2O)c(O)c2ccccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2[O-])c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12	mol12118	O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12
9.2	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2O)c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2O)c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(O)cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c([O-])c2ccccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(O)cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2O)c(O)c2ccccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(O)cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(O)cc2O)c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2O)c(O)c2ccccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc([O-])cc2[O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2[O-])c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2[O-])c(O)c2ccccc12	mol12118	O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12
9.15	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol12119	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
9.3	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol12119	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
7.3	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12120	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1
12.62	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[O-])c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[O-])c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[O-])c1O,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2O)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3O)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12120	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1
10.5	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc(N=Nc2c(O)cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1,O=S(=O)([O-])c1ccc(N=Nc2c([O-])cc(S(=O)(=O)O)c3cccc(S(=O)(=O)[O-])c23)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c([O-])cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1,O=S(=O)([O-])c1ccc(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)O)c23)cc1,O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc(S(=O)(=O)O)cc2)c2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1ccc(N=[NH+]c2c([O-])cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1	O=S(=O)([O-])c1ccc(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1	mol12121	O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1
7.2	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc(N=[NH+]c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3c2[O-])cc1,O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cc(N=Nc3ccc(S(=O)(=O)O)cc3)c([O-])c2c1,O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2O)cc1,O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1	O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1	mol12122	O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1
9.4	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)[O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)O)c3c2[O-])cc1,O=S(=O)([O-])c1cc2cccc(S(=O)(=O)[O-])c2c([O-])c1N=Nc1ccc(S(=O)(=O)O)cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c3c2O)cc1	O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cccc(S(=O)(=O)[O-])c3c2[O-])cc1	mol12123	O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1
10.6	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,O=S(=O)([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc(S(=O)(=O)O)cc3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	O=S(=O)([O-])c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol12124	O=S(=O)(O)c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
10.4	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2O)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2[O-])cc1,O=S(=O)([O-])c1ccc2c([O-])c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc3c2[O-])cc1	O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc3c2[O-])cc1	mol12125	O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1
9.35	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1	mol12126	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
9.76	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1	mol12126	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
8.85	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=S(=O)([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=S(=O)([O-])c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=S(=O)([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cccc(S(=O)(=O)O)c3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=S(=O)([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1	O=S(=O)([O-])c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1	mol12127	O=S(=O)(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1
8.9	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1	O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1	mol12128	O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1
12.72	IUPAC digitized pKa	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3)c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3)c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c12	mol12129	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12
7.4	IUPAC digitized pKa	-2	-3	Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=[NH+]c3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3[O-])c(O)c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3O)c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3[O-])c(O)c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3[O-])c(O)c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c(O)c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=[NH+]c3ccccc3[O-])c([O-])c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3O)c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3[O-])c([O-])c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c(O)c12,[NH3+]c1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c(O)c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c([O-])c12	Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c(O)c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c([O-])c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3[O-])c([O-])c12	mol12130	Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12
11.6	IUPAC digitized pKa	-3	-4	Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c(O)c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3O)c([O-])c12,[NH3+]c1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12,Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=[NH+]c3ccccc3[O-])c([O-])c12	Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(N=Nc3ccccc3[O-])c([O-])c12	mol12130	Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12
8.4	IUPAC digitized pKa	-2	-3	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[O-])c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c(O)c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3O)c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[O-])c(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c(O)c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[O-])c(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3O)c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[O-])c([O-])c12,[NH3+]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[O-])c(O)c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[O-])c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[O-])c([O-])c12	mol12131	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12
11.9	IUPAC digitized pKa	-3	-4	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c(O)c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3O)c([O-])c12,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[O-])c([O-])c12,[NH3+]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[O-])c([O-])c12	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[O-])c([O-])c12	mol12131	Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12
7.28	IUPAC digitized pKa	-2	-3	[NH3+]c1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,[NH3+]c1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,[NH3+]c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,[NH3+]c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,[NH3+]c1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(O)c1,[NH3+]c1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,[NH3+]c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	mol12132	Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1
12.51	IUPAC digitized pKa	-3	-4	Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c([O-])c1,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,[NH3+]c1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1,Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1,Nc1ccc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1	mol12132	Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1
8.4	IUPAC digitized pKa	0	-1	N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3[nH+]cccc23)cc1,N=C(N)NS(=O)(=O)c1ccc([NH+]=Nc2ccc([O-])c3ncccc23)cc1,NC(=[NH2+])NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1,N=C(N)NS(=O)(=O)c1ccc(N=[NH+]c2ccc([O-])c3ncccc23)cc1	N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1	mol12133	N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1
12.34	IUPAC digitized pKa	-2	-3	Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([NH3+])cc3)c([O-])c12,Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1	Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1	mol12134	Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1
4.16	IUPAC digitized pKa	0	-1	O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P(O)(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P(O)(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P(O)(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P(O)(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O	O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P(O)(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P(O)(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-]	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
6.57	IUPAC digitized pKa	-1	-2	O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P(O)(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P(O)(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P(O)(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-]	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
7.38	IUPAC digitized pKa	-2	-3	O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P(O)(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-]	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
9.61	IUPAC digitized pKa	-4	-5	O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)(O)O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1O,O=P([O-])(O)[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1[O-])P(=O)([O-])O)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1[O-]	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
3.62	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(Cl)c([O-])c(N=[NH+]c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=[NH+]c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c(O)c([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c(O)c(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1	O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1	mol12136	O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1
11.77	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1,O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c1	O=[N+]([O-])c1cc(Cl)c([O-])c(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c1	mol12136	O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1
7.8	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2ccccc12	mol12137	O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12
12.1	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12,O=S(=O)([O-])c1cccc2ccc([O-])c(N=[NH+]c3ccc(Cl)cc3)c12,O=S(=O)(O)c1cccc2ccc([O-])c(N=Nc3ccc(Cl)cc3)c12,O=S(=O)([O-])c1cccc2ccc([O-])c([NH+]=Nc3ccc(Cl)cc3)c12	O=S(=O)([O-])c1cccc2ccc([O-])c(N=Nc3ccc(Cl)cc3)c12	mol12138	O=S(=O)(O)c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12
11.3	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc2ccccc2c([O-])c1N=Nc1ccc(Cl)cc1,O=S(=O)([O-])c1cc2ccccc2c([O-])c1[NH+]=Nc1ccc(Cl)cc1,O=S(=O)([O-])c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1,O=S(=O)([O-])c1cc2ccccc2c([O-])c1N=[NH+]c1ccc(Cl)cc1	O=S(=O)([O-])c1cc2ccccc2c([O-])c1N=Nc1ccc(Cl)cc1	mol12139	O=S(=O)(O)c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1
10.3	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccc(Cl)cc3)c([O-])ccc2c1	mol12140	O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1
7.49	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc([NH+]=Nc3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(N=Nc3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(N=[NH+]c3cccc(Cl)c3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(N=Nc3cccc(Cl)c3)c2c1	mol12141	O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1
7.4	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc([NH+]=Nc3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(N=[NH+]c3ccc(Cl)cc3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(N=Nc3ccc(Cl)cc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(N=Nc3ccc(Cl)cc3)c2c1	mol12142	O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1
11.0	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])c(N=Nc3ccc(Cl)cc3)c12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c([NH+]=Nc3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=[NH+]c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccc(Cl)cc3)c([O-])ccc2c1	mol12143	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1
7.46	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2c([O-])cccc2Cl)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2c([O-])cccc2Cl)c1O,O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2c(O)cccc2Cl)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3c(O)cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3c([O-])cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2c([O-])cccc2Cl)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3c(O)cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3c([O-])cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2c([O-])cccc2Cl)c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1	mol12144	O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1
12.5	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2c([O-])cccc2Cl)c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1	mol12144	O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1
8.0	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1O,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1O	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
11.9	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
7.56	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1O,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1O	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
10.35	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
7.15	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1O,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1O	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
10.48	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1cc(Cl)ccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol12145	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1
6.62	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Cl)cc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=S(=O)([O-])c1cc(Cl)cc([NH+]=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cc(Cl)cc(S(=O)(=O)O)c2[O-])c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Cl)cc(N=[NH+]c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2cc(Cl)cc(S(=O)(=O)[O-])c2O)c1[O-],O=S(=O)([O-])c1cc(Cl)cc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1[O-]	O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Cl)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12146	O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1
12.45	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Cl)cc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)[O-])c3[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12146	O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1
2.37	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)(O)O)c1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)(O)O)c1[O-],O=S(=O)(O)c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)(O)O)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])O)c1O,O=S(=O)(O)c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=[NH+]c2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])O)c1O,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=[NH+]c2ccccc2[As](=O)([O-])O)c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])O)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)(O)O)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])O)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=[NH+]c2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])O)c1[O-]	mol12147	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1
4.35	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])O)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)(O)O)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])O)c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=[NH+]c2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])O)c1[O-]	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])O)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1	mol12147	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1
8.26	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])O)c1[O-],O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([NH+]=Nc2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=[NH+]c2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])[O-])c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12147	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1
11.18	IUPAC digitized pKa	-4	-5	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])[O-])c1[O-],O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1	mol12147	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1
2.12	IUPAC digitized pKa	0	-1	O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(c1ccc(C(=O)[O-])c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1	mol12150	O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
2.42	IUPAC digitized pKa	-1	-2	O=C(c1ccc(C(=O)[O-])c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1	O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(c1ccc(C(=O)[O-])c(C(=O)O)c1)c1ccc(C(=O)[O-])c(C(=O)O)c1,O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1,O=C(c1ccc(C(=O)O)c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)[O-])c1	mol12150	O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
4.02	IUPAC digitized pKa	-3	-4	O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)O)c1	O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol12150	O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
4.34	IUPAC digitized pKa	-3	-4	O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)[O-])c1,O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)O)c1	O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol12150	O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
7.33	IUPAC digitized pKa	0	-1	O=C(c1ccccc1)c1ccc(O)c2ccccc12	O=C(c1ccccc1)c1ccc([O-])c2ccccc12	mol12151	O=C(c1ccccc1)c1ccc(O)c2ccccc12
6.44	IUPAC digitized pKa	0	-1	Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12	Cc1cc(=O)oc2c(C(=O)c3ccccc3)c([O-])ccc12	mol12152	Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12
2.91	IUPAC digitized pKa	0	-1	O=C(O)[C@@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C(O)[C@@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12154	O=C(O)[C@@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12
6.66	IUPAC digitized pKa	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	O=C([O-])[C@@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12154	O=C(O)[C@@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12
2.9	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
6.54	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
2.98	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
6.78	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
3.44	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
7.14	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
4.02	IUPAC digitized pKa	0	-1	O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(CC(=O)O)(c1ccccc1)c1ccccc1	mol12159	O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1
6.81	IUPAC digitized pKa	-1	-2	O=C([O-])CC(CC(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol12159	O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1
4.24	IUPAC digitized pKa	0	-1	Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3	Cc1cccc2c1[C@H](C(=O)[O-])[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3	mol12160	Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3
9.5	IUPAC digitized pKa	0	-1	CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CCOC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol844	CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
7.45	IUPAC digitized pKa	-1	-2	CCCCCCCC(CCCCCCC)(C(=O)[O-])C(=O)O	CCCCCCCC(CCCCCCC)(C(=O)[O-])C(=O)[O-]	mol12161	CCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O
11.69	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1[O-],O=C([O-])c1cc(N=[NH+]c2ccccc2[N+](=O)[O-])c2ccccc2c1[O-],O=C([O-])c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1[O-]	O=C([O-])c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1[O-]	mol12163	O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O
10.84	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc(N=[NH+]c2cccc([N+](=O)[O-])c2)c2ccccc2c1[O-],O=C([O-])c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O,O=C([O-])c1cc([NH+]=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1[O-],O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1[O-]	O=C([O-])c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1[O-]	mol12164	O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O
12.0	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1N=Nc1c(O)ccc2ccccc12,O=C([O-])c1ccccc1[NH+]=Nc1c([O-])ccc2ccccc12,O=C([O-])c1ccccc1N=[NH+]c1c([O-])ccc2ccccc12,O=C(O)c1ccccc1N=Nc1c([O-])ccc2ccccc12	O=C([O-])c1ccccc1N=Nc1c([O-])ccc2ccccc12	mol12166	O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12
11.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2ccccc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=[NH+]c2ccccc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=Nc2ccccc2)c2ccccc2c1O,O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1[O-]	O=C([O-])c1cc(N=Nc2ccccc2)c2ccccc2c1[O-]	mol12167	O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1O
0.28	IUPAC digitized pKa	1	0	CC1=[NH+]N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.11	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.04	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.1100001335144	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
-0.28	AttenGpKa training set	1	0	CC1=[NH+]N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.09	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
9.84	IUPAC digitized pKa	1	0	CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O	CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1[O-]	mol12173	CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O
11.25	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c2ccccc2c1[O-],O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O	O=C([O-])c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1[O-]	mol12174	O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O
11.28	IUPAC digitized pKa	-1	-2	O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(I)cc2)c2ccccc2c1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(I)cc2)c2ccccc2c1[O-],O=C([O-])c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O	O=C([O-])c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1[O-]	mol12175	O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O
7.81	IUPAC digitized pKa	-1	-2	N#Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	N#Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12176	N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
8.41	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]c4ccccc4s3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3nc4ccccc4s3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3nc4ccccc4s3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3nc4ccccc4s3)c([O-])ccc2c1	mol12177	O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1
3.95	IUPAC digitized pKa	0	-1	[NH3+]c1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)[O-])c2ccccc12,[NH3+]c1c([NH+]=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccccc2C(=O)O)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=[NH+]c2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)O)c2ccccc12,[NH3+]c1c(N=[NH+]c2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,[NH3+]c1c(N=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=[NH+]c2ccccc2C(=O)[O-])cc(S(=O)(=O)O)c2ccccc12,Nc1c([NH+]=Nc2ccccc2C(=O)O)cc(S(=O)(=O)[O-])c2ccccc12	Nc1c(N=[NH+]c2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,[NH3+]c1c(N=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccccc2C(=O)[O-])cc(S(=O)(=O)O)c2ccccc12	mol12178	Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12
7.3	IUPAC digitized pKa	-1	-2	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12179	Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
7.30000019073486	QSARToolbox	-1	-2	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,Cc1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	Cc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12179	Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
8.7	IUPAC digitized pKa	-1	-2	CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1	mol12180	CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1
8.14	IUPAC digitized pKa	-1	-2	Cc1ccc(O)c(N=Nc2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(N=[NH+]c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c([NH+]=[NH+]c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c([NH+]=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(N=[NH+]c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(N=[NH+]c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c([NH+]=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c([NH+]=Nc2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1	Cc1ccc([O-])c([NH+]=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(N=[NH+]c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(N=Nc2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(N=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1	mol12181	Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
12.35	IUPAC digitized pKa	-2	-3	Cc1ccc([O-])c([NH+]=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(N=[NH+]c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(N=Nc2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(N=Nc2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1	Cc1ccc([O-])c(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1	mol12181	Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
7.45	IUPAC digitized pKa	-1	-2	COc1cccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	COc1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol12182	COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
7.3	IUPAC digitized pKa	-1	-2	COc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,COc1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	COc1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12183	COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
10.0	IUPAC digitized pKa	-3	-4	COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]	COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]	mol12184	COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
2.7	IUPAC digitized pKa	2	1	C[n+]1ccccc1C=Cc1ccc2cccc(O)c2[nH+]1	C[n+]1ccccc1C=Cc1ccc2cccc([O-])c2[nH+]1,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1	mol12185	C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1
9.1	IUPAC digitized pKa	1	0	C[n+]1ccccc1C=Cc1ccc2cccc([O-])c2[nH+]1,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1	C[n+]1ccccc1C=Cc1ccc2cccc([O-])c2n1	mol12185	C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1
3.5	IUPAC digitized pKa	2	1	C[n+]1cccc(C=Cc2ccc3cccc(O)c3[nH+]2)c1	C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1,C[n+]1cccc(C=Cc2ccc3cccc([O-])c3[nH+]2)c1	mol12186	C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1
9.7	IUPAC digitized pKa	1	0	C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1,C[n+]1cccc(C=Cc2ccc3cccc([O-])c3[nH+]2)c1	C[n+]1cccc(C=Cc2ccc3cccc([O-])c3n2)c1	mol12186	C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1
2.7	IUPAC digitized pKa	2	1	C[n+]1ccc(C=Cc2ccc3cccc(O)c3[nH+]2)cc1	C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1,C[n+]1ccc(C=Cc2ccc3cccc([O-])c3[nH+]2)cc1	mol12187	C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1
9.2	IUPAC digitized pKa	1	0	C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1,C[n+]1ccc(C=Cc2ccc3cccc([O-])c3[nH+]2)cc1	C[n+]1ccc(C=Cc2ccc3cccc([O-])c3n2)cc1	mol12187	C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1
12.64	IUPAC digitized pKa	0	-1	Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([NH3+])c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([NH3+])c3c2[O-])cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2O)cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2O)cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1	Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2O)cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([NH3+])c3c2[O-])cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(N)c3c2O)cc1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([NH3+])c3c2[O-])cc1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2[O-])cc1	mol12188	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1
6.9	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1	mol12189	CCN(CC)C(=O)C1CCCN(Cc2cccc([N+](=O)[O-])c2)C1
6.9	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1	mol12190	CCN(CC)C(=O)C1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
7.81	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccccc2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2ccccc2)C1	mol12191	CCN(CC)C(=O)C1CCCN(Cc2ccccc2)C1
3.65	IUPAC digitized pKa	1	0	CCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol12192	CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
7.38	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cccc(Cl)c2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(Cl)c2)C1	mol12193	CCN(CC)C(=O)C1CCCN(Cc2cccc(Cl)c2)C1
7.55	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1	mol12194	CCN(CC)C(=O)C1CCCN(Cc2ccc(Cl)cc2)C1
5.17	IUPAC digitized pKa	0	-1	COC(=O)[C@H]1[C@H](C(=O)O)C1(c1ccccc1)c1ccccc1	COC(=O)[C@H]1[C@H](C(=O)[O-])C1(c1ccccc1)c1ccccc1	mol12198	COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1
9.74	IUPAC digitized pKa	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4C=C[C@H]3[C@@H]1CC[C@@H]2O	mol12200	C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O
10.91	IUPAC digitized pKa	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CCC2=O	mol12201	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
10.34	OCHEM	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CCC2=O	mol12201	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
9.08	IUPAC digitized pKa	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O	mol12202	C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
10.1	IUPAC digitized pKa	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@H]2O	mol12203	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
10.08	IUPAC digitized pKa	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O	mol12204	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
10.71	OCHEM	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O	mol12204	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
12.19	IUPAC digitized pKa	0	-1	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol1733	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1999998092651	QSARToolbox	0	-1	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol1733	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
12.1899995803833	QSARToolbox	0	-1	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol1733	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
5.16	IUPAC digitized pKa	0	-1	CCCCCC=CCC=CCCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)[O-]	mol12205	CCCCCC=CCC=CCCCCCCCC(=O)O
4.77	IUPAC digitized pKa	0	-1	CCCCCC=CCC=CCCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)[O-]	mol12205	CCCCCC=CCC=CCCCCCCCC(=O)O
4.76999998092651	QSARToolbox	0	-1	CCCCCC=CCC=CCCCCCCCC(=O)O	CCCCCC=CCC=CCCCCCCCC(=O)[O-]	mol12205	CCCCCC=CCC=CCCCCCCCC(=O)O
5.74	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O	O=C([O-])CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O	mol12206	O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O
4.95	IUPAC digitized pKa	0	-1	O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCCO	O=C([O-])CCCCCCC[C@@H](O)[C@H](O)CCCCCCCCO	mol12207	O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO
6.7	IUPAC digitized pKa	-1	-2	[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1ccc(O)cc1[O-],[O-]c1cc(O)ccc1N=Nc1cc(-c2ccccc2)ccc1O,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc([NH+]=[NH+]c2cc(-c3ccccc3)ccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1N=[NH+]c1cc(-c2ccccc2)ccc1[O-],[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,[O-]c1ccc(-c2ccccc2)cc1N=Nc1ccc(O)cc1O,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2[O-])c(O)c1,[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2[O-])c(O)c1	[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2[O-])c(O)c1,[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1N=Nc1cc(-c2ccccc2)ccc1[O-],[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2[O-])c([O-])c1	mol12209	Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1
8.1	IUPAC digitized pKa	0	-1	[O-]c1cc(O)ccc1[NH+]=[NH+]c1cc(-c2ccccc2)ccc1[O-],[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1ccc(O)cc1O,[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1cc(-c2ccccc2)ccc1O,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2O)c(O)c1,[O-]c1cc(O)ccc1[NH+]=Nc1cc(-c2ccccc2)ccc1O,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2cc(-c3ccccc3)ccc2[O-])c(O)c1,[O-]c1ccc([NH+]=[NH+]c2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc(-c2ccccc2)cc1[NH+]=Nc1ccc(O)cc1O	[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1ccc(O)cc1[O-],[O-]c1cc(O)ccc1N=Nc1cc(-c2ccccc2)ccc1O,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc([NH+]=[NH+]c2cc(-c3ccccc3)ccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1N=[NH+]c1cc(-c2ccccc2)ccc1[O-],[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,[O-]c1ccc(-c2ccccc2)cc1N=Nc1ccc(O)cc1O,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2[O-])c(O)c1,[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2[O-])c(O)c1	mol12209	Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1
11.4	IUPAC digitized pKa	-2	-3	[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2[O-])c(O)c1,[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c([O-])c1,[O-]c1ccc(N=[NH+]c2cc(-c3ccccc3)ccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1N=Nc1cc(-c2ccccc2)ccc1[O-],[O-]c1ccc([NH+]=Nc2cc(-c3ccccc3)ccc2[O-])c([O-])c1	[O-]c1ccc(N=Nc2cc(-c3ccccc3)ccc2[O-])c([O-])c1	mol12209	Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1
11.55	IUPAC digitized pKa	-1	-2	Cc1ccccc1N=Nc1cc(C(=O)O)c([O-])c2ccccc12,Cc1ccccc1N=Nc1cc(C(=O)[O-])c(O)c2ccccc12,Cc1ccccc1N=[NH+]c1cc(C(=O)[O-])c([O-])c2ccccc12,Cc1ccccc1[NH+]=Nc1cc(C(=O)[O-])c([O-])c2ccccc12	Cc1ccccc1N=Nc1cc(C(=O)[O-])c([O-])c2ccccc12	mol12210	Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12
11.43	IUPAC digitized pKa	-1	-2	Cc1cccc([NH+]=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)c1,Cc1cccc(N=Nc2cc(C(=O)[O-])c(O)c3ccccc23)c1,Cc1cccc(N=Nc2cc(C(=O)O)c([O-])c3ccccc23)c1,Cc1cccc(N=[NH+]c2cc(C(=O)[O-])c([O-])c3ccccc23)c1	Cc1cccc(N=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)c1	mol12211	Cc1cccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)c1
11.49	IUPAC digitized pKa	-1	-2	Cc1ccc(N=Nc2cc(C(=O)O)c([O-])c3ccccc23)cc1,Cc1ccc(N=Nc2cc(C(=O)[O-])c(O)c3ccccc23)cc1,Cc1ccc([NH+]=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1,Cc1ccc(N=[NH+]c2cc(C(=O)[O-])c([O-])c3ccccc23)cc1	Cc1ccc(N=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1	mol12212	Cc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1
11.61	IUPAC digitized pKa	-1	-2	COc1ccc(N=Nc2cc(C(=O)O)c([O-])c3ccccc23)cc1,COc1ccc([NH+]=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1,COc1ccc(N=[NH+]c2cc(C(=O)[O-])c([O-])c3ccccc23)cc1,COc1ccc(N=Nc2cc(C(=O)[O-])c(O)c3ccccc23)cc1	COc1ccc(N=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1	mol12213	COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1
4.75	IUPAC digitized pKa	0	-1	C[NH+](C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)[O-])cc1,CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1	CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)[O-])cc1	mol12220	CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1
3.3	IUPAC digitized pKa	2	1	COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2O)c1O	COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1O	mol12222	COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O
4.4	IUPAC digitized pKa	1	0	COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1O	COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=[NH+]CCN=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2[O-])c1[O-],COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O	mol12222	COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O
7.8	IUPAC digitized pKa	0	-1	COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=[NH+]CCN=Cc2cccc(OC)c2O)c1[O-],COc1cccc(C=[NH+]CC[NH+]=Cc2cccc(OC)c2[O-])c1[O-],COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O	COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2[O-])c1[O-],COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1[O-]	mol12222	COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O
10.9	IUPAC digitized pKa	-1	-2	COc1cccc(C=NCC[NH+]=Cc2cccc(OC)c2[O-])c1[O-],COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1[O-]	COc1cccc(C=NCCN=Cc2cccc(OC)c2[O-])c1[O-]	mol12222	COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O
5.63	IUPAC digitized pKa	0	-1	O=C([O-])CN(CCN(CC(=O)O)Cc1ccccn1)Cc1cccc[nH+]1,O=C([O-])CN(CCN(CC(=O)O)Cc1cccc[nH+]1)Cc1ccccn1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1ccccn1,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccn1)Cc1ccccn1,O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc[nH+]1)Cc1cccc[nH+]1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1cccc[nH+]1)Cc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1cccc[nH+]1,O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc[nH+]1)Cc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1ccccn1,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1	mol12223	O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1
8.84	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc[nH+]1)Cc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccn1)Cc1ccccn1,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccn1)Cc1ccccn1	mol12223	O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1
2.2	IUPAC digitized pKa	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1Cc2ccccc2C[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol12224	O=C(O)CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O
5.65	IUPAC digitized pKa	2	1	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	mol12225	CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O
5.6500001	OCHEM	2	1	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	mol12225	CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O
5.65000009536743	QSARToolbox	2	1	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	C[NH+](C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1[O-],CN(C)Cc1cc(-c2ccccc2)cc(C[NH+](C)C)c1O	mol12225	CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O
7.15	IUPAC digitized pKa	-1	-2	O=S(=O)([N-]c1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1	O=S(=O)([N-]c1nccs1)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1	mol12229	O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1
7.48	IUPAC digitized pKa	-1	-2	CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1,CC(=O)c1cccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	CC(=O)c1cccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol12230	CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
7.94	IUPAC digitized pKa	-1	-2	CC(=O)c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,CC(=O)c1ccc([NH+]=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,CC(=O)c1ccc(N=[NH+]c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	CC(=O)c1ccc(N=Nc2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol12231	CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
2.99	IUPAC digitized pKa	-2	-3	O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)COc1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)COc1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])COc1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-]	O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-]	mol12232	O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
9.76	IUPAC digitized pKa	-4	-5	O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])COc1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])COc1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]	O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]	mol12232	O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
9.48	IUPAC digitized pKa	-4	-5	O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])COc1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])COc1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1	O=C([O-])COc1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1	mol12233	O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1
3.04	IUPAC digitized pKa	-2	-3	O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C(O)COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C(O)COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C(O)COc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C([O-])COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C(O)COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1	O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])COc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1	mol12234	O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1
3.4	IUPAC digitized pKa	-2	-3	O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=C(O)[C@@H](O)c1cccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C(O)[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1,O=C(O)[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1	O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)c1	mol12235	O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1
9.7	IUPAC digitized pKa	-4	-5	O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1,O=C([O-])[C@@H](O)c1cccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1	O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1	mol12235	O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1
3.9	IUPAC digitized pKa	-2	-3	O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C(O)[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1	O=C(O)[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1	mol12236	O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1
9.2	IUPAC digitized pKa	-4	-5	O=C([O-])[C@@H](O)c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1,O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1,O=C([O-])[C@@H](O)c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1	O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1	mol12236	O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1
10.65	IUPAC digitized pKa	-2	-3	CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)Nc1c([NH+]=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)Nc1c(N=[NH+]c2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol12238	CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
12.49	IUPAC digitized pKa	-3	-4	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1	CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(N)c3c2[O-])cc1	mol12239	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1
7.86	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cccc(C)c2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(C)c2)C1	mol12240	CCN(CC)C(=O)C1CCCN(Cc2cccc(C)c2)C1
7.91	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc(C)cc2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C)cc2)C1	mol12241	CCN(CC)C(=O)C1CCCN(Cc2ccc(C)cc2)C1
7.71	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2cccc(OC)c2)C1	CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(OC)c2)C1	mol12242	CCN(CC)C(=O)C1CCCN(Cc2cccc(OC)c2)C1
7.98	IUPAC digitized pKa	1	0	CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(OC)cc2)C1	CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(OC)cc2)C1	mol12243	CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)cc2)C1
5.1	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc([NH+]=[NH+]Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)(O)O)c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([NH+]=N[NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=[NH+]c3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc([NH+]=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc([NH+]=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=[NH+][NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	O=[N+]([O-])c1ccc(N=NNc2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)(O)O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	mol12244	O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1
8.5	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1ccc(N=NNc2ccc([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)(O)O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=N[NH2+]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([NH+]=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	mol12244	O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1
11.7	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)([O-])[O-])c1,O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])O)c1,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	O=[N+]([O-])c1ccc(N=N[N-]c2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2)c([As](=O)([O-])[O-])c1	mol12244	O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1
3.74	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1c1cccc2ccccc12	O=C1c2ccccc2C(=O)[C-]1c1cccc2ccccc12	mol12245	O=C1c2ccccc2C(=O)C1c1cccc2ccccc12
3.74	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1	O=C1c2ccccc2C(=O)[C-]1c1ccc2ccccc2c1	mol12246	O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1
3.51	IUPAC digitized pKa	0	-1	O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O	O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3O)c-2cc1O,O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3O)c-2cc1O,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[O-])c-2cc1O,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1[O-]	mol12247	O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O
6.25	IUPAC digitized pKa	-1	-2	O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3O)c-2cc1O,O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3O)c-2cc1O,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[O-])c-2cc1O,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1[O-]	O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3O)c-2cc1[O-],O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3[O-])c-2cc1O,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[O-])c-2cc1[O-],O=c1cc2oc3cc([O-])c(O)cc3c(-c3ccccc3O)c-2cc1[O-],O=c1cc2oc3cc([O-])c([O-])cc3c(-c3ccccc3O)c-2cc1O,O=c1cc2oc3cc(O)c([O-])cc3c(-c3ccccc3[O-])c-2cc1O	mol12247	O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O
3.3	IUPAC digitized pKa	1	0	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)O	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)[O-],CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O	mol12257	CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O
6.37	IUPAC digitized pKa	0	-1	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)NCC(=O)[O-],CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O	CC(=O)NCC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)[O-]	mol12257	CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O
3.62	IUPAC digitized pKa	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.2	Datawarrior	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.1999998	OCHEM	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.21999979019165	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.19999980926514	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
4.23000001907349	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21	mol12258	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
7.7	IUPAC digitized pKa	-1	-2	CCc1nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1,CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)ns1	CCc1nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)ns1	mol12260	CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1
10.43	IUPAC digitized pKa	-2	-3	CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C)cc3)c(O)c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(C)cc3)c([O-])c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c([O-])c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(C)cc3)c([O-])c12,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C)cc3)c([O-])c12	CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C)cc3)c([O-])c12	mol12261	CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12
3.8	IUPAC digitized pKa	2	1	CCc1ccc(C=Cc2ccc(O)c3[nH+]cccc23)[n+](C)c1	CCc1ccc(C=Cc2ccc([O-])c3[nH+]cccc23)[n+](C)c1,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1	mol12262	CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1
7.9	IUPAC digitized pKa	1	0	CCc1ccc(C=Cc2ccc([O-])c3[nH+]cccc23)[n+](C)c1,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1	CCc1ccc(C=Cc2ccc([O-])c3ncccc23)[n+](C)c1	mol12262	CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1
5.7	IUPAC digitized pKa	0	-1	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	mol12264	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
5.69999980926514	QSARToolbox	0	-1	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	mol12264	CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
6.4	IUPAC digitized pKa	0	-1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1	mol12265	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
5.27	IUPAC digitized pKa	0	-1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1	mol12265	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
6.40000009536743	QSARToolbox	0	-1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1	mol12265	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
7.3	IUPAC digitized pKa	-2	-3	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)[O-])cc3)c([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(Oc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)[O-])c([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(Oc3ccc(S(=O)(=O)[O-])cc3)c(S(=O)(=O)O)c([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)[O-])cc3)c(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)O)cc3)c([O-])c21	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)[O-])cc3)c([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c(Oc3ccc(S(=O)(=O)[O-])cc3)c(S(=O)(=O)[O-])c([O-])c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)[O-])c(Oc3ccc(S(=O)(=O)O)cc3)c([O-])c21,O=C1c2ccccc2C(=O)c2c([O-])c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)[O-])cc3)c([O-])c21	mol12266	O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21
0.74	IUPAC digitized pKa	0	-1	O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1	O=P([O-])(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1	mol1734	O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1
11.1	IUPAC digitized pKa	-1	-2	CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c([O-])c3ccccc23)cc1,CCOC(=O)c1ccc(N=Nc2cc(C(=O)[O-])c(O)c3ccccc23)cc1,CCOC(=O)c1ccc([NH+]=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1,CCOC(=O)c1ccc(N=[NH+]c2cc(C(=O)[O-])c([O-])c3ccccc23)cc1	CCOC(=O)c1ccc(N=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1	mol12267	CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1
2.6	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.96	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.55	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
2.5	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
9.95	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.62	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O	O=C([O-])CN(CCCCCCCCCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCCCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol12269	O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
6.3	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=[NH+]c3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)O)c2c1,O=[N+]([O-])c1ccc2c([NH+]=Nc3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=[NH+]c3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([NH+]=[NH+]c3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([NH+]=Nc3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)O)c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)O)c2c1,O=[N+]([O-])c1ccc2c(N=[NH+]c3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([NH+]=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)O)c2c1	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)O)c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=[NH+]c3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([NH+]=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)[O-])c2c1	mol12270	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
11.55	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)O)c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=[NH+]c3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([NH+]=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)[O-])c2c1	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1	mol12270	O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
6.2	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cccc2c([NH+]=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c([NH+]=[NH+]c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c([NH+]=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c([NH+]=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12	O=[N+]([O-])c1cccc2c([NH+]=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12	mol12271	O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12
13.0	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cccc2c([NH+]=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12	O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12	mol12271	O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12
13.1	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cccc2c([NH+]=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)O)c12,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=[NH+]c3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12,O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12	O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12	mol12271	O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12
6.2	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2ccc3ccccc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=[NH+]c2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=[NH+]c2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2ccc3ccccc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(O)c([NH+]=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2ccc3ccccc3c2O)c2ccccc12,O=S(=O)(O)c1cc([O-])c([NH+]=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=[NH+]c2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12	O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3ccccc3c2O)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12	mol12272	O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12
12.5	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3ccccc3c2O)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2ccc3ccccc3c2[O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12	O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12	mol12272	O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12
7.36	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12	mol12273	O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12
13.5	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12	mol12273	O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12
7.0	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12	mol12273	O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12
13.8	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12	mol12273	O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12
1.77	IUPAC digitized pKa	1	0	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol12274	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
1.76999998092651	QSARToolbox	1	0	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol12274	O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
10.41	IUPAC digitized pKa	-2	-3	CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2[O-])cc1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2[O-])cc1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2[O-])cc1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2O)cc1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2[O-])cc1	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(NC(C)=O)c3c2[O-])cc1	mol12275	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1
1.69	IUPAC digitized pKa	2	1	C[NH+]1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc(O)cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc(O)cc23)nc1	C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)[nH+]c1	mol12276	CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1
7.88	IUPAC digitized pKa	1	0	C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)[nH+]c1	C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1	mol12276	CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1
8.88	IUPAC digitized pKa	0	-1	C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc(O)cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)[nH+]c1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc(O)cc23)nc1	CN1CCCC[C@@H]1c1ccc(N=[NH+]c2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc([O-])cc23)[nH+]c1,C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc([NH+]=Nc2c([O-])ccc3ccc([O-])cc23)nc1,CN1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)nc1	mol12276	CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1
4.51	IUPAC digitized pKa	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
4.94999980926514	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
4.90000009536743	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
4.96999979019165	QSARToolbox	0	-1	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1Br	mol12278	Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br
7.15	IUPAC digitized pKa	0	-1	Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=[NH+]c3ccc([O-])c4ncccc34)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc([NH+]=Nc3ccc([O-])c4ncccc34)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc([O-])c4[nH+]cccc34)cc2)n1,Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)n1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)n1,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1	mol12280	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1
8.65	IUPAC digitized pKa	-3	-4	O=C([O-])C1=CC(=C(c2ccc(O)c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O	O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O	mol12282	O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
8.85	IUPAC digitized pKa	-3	-4	O=C([O-])C1=CC(=C(c2ccc(O)c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O	O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O	mol12282	O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
8.93	IUPAC digitized pKa	-3	-4	O=C([O-])C1=CC(=C(c2ccc(O)c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O	O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O	mol12282	O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
9.76	IUPAC digitized pKa	-3	-4	O=C([O-])C1=CC(=C(c2ccc(O)c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)O)c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O	O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)C=CC1=O,O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)[O-])c2)C=CC1=O,O=C([O-])C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O	mol12282	O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
8.0	IUPAC digitized pKa	0	-1	[O-]c1ccc2ccccc2c1[NH+]=Nc1cc(-c2ccccc2)ccc1O,[O-]c1ccc(-c2ccccc2)cc1[NH+]=Nc1c(O)ccc2ccccc12,[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1c(O)ccc2ccccc12,[O-]c1ccc2ccccc2c1N=[NH+]c1cc(-c2ccccc2)ccc1O,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,[O-]c1ccc(-c2ccccc2)cc1[NH+]=[NH+]c1c([O-])ccc2ccccc12	[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1c([O-])ccc2ccccc12,[O-]c1ccc2ccccc2c1N=Nc1cc(-c2ccccc2)ccc1O,[O-]c1ccc(-c2ccccc2)cc1[NH+]=Nc1c([O-])ccc2ccccc12,[O-]c1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12	mol12283	Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12
11.8	IUPAC digitized pKa	-1	-2	[O-]c1ccc(-c2ccccc2)cc1N=[NH+]c1c([O-])ccc2ccccc12,[O-]c1ccc2ccccc2c1N=Nc1cc(-c2ccccc2)ccc1O,[O-]c1ccc(-c2ccccc2)cc1[NH+]=Nc1c([O-])ccc2ccccc12,[O-]c1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12	[O-]c1ccc(-c2ccccc2)cc1N=Nc1c([O-])ccc2ccccc12	mol12283	Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12
4.5	IUPAC digitized pKa	1	0	CC(=O)N(c1c(C)cccc1C)[NH+]1CCN(C(=O)OCc2ccccc2)CC1	CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1	mol12284	CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1
2.55	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol12285	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
10.2	IUPAC digitized pKa	-5	-6	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol12285	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
2.19	IUPAC digitized pKa	-2	-3	O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1	mol12288	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
8.9	IUPAC digitized pKa	-4	-5	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol12288	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
8.5	IUPAC digitized pKa	-3	-4	O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2O)cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1	O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)O)cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c(O)c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2[O-])cc1,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c([O-])c3c2O)cc1	mol12290	O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1
12.19	IUPAC digitized pKa	0	-1	O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO	O=C(C(=[SH+])N(CCCCC[O-])CCCCC[O-])N(CCCCCO)CCCCCO,O=C(C(=[SH+])N(CCCCCO)CCCCCO)N(CCCCC[O-])CCCCC[O-],O=C(C(=[SH+])N(CCCCC[O-])CCCCCO)N(CCCCC[O-])CCCCCO,O=C(C(=S)N(CCCCC[O-])CCCCCO)N(CCCCCO)CCCCCO,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCC[O-])CCCCCO	mol12297	O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO
12.04	IUPAC digitized pKa	0	-1	O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO	O=C(C(=[SH+])N(CCCCC[O-])CCCCC[O-])N(CCCCCO)CCCCCO,O=C(C(=[SH+])N(CCCCCO)CCCCCO)N(CCCCC[O-])CCCCC[O-],O=C(C(=[SH+])N(CCCCC[O-])CCCCCO)N(CCCCC[O-])CCCCCO,O=C(C(=S)N(CCCCC[O-])CCCCCO)N(CCCCCO)CCCCCO,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCC[O-])CCCCCO	mol12297	O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO
2.02	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1	mol12298	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
12.0	IUPAC digitized pKa	-5	-6	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol12298	O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
-2.7	IUPAC digitized pKa	2	1	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O	mol12299	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
0.6	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O	mol12299	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
0.8	IUPAC digitized pKa	0	-1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O	mol12299	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
1.6	IUPAC digitized pKa	-1	-2	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O	mol12299	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
3.4	IUPAC digitized pKa	-2	-3	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])[O-]	mol12299	O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O
-2.0	IUPAC digitized pKa	2	1	O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O	O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-]	mol12300	O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
-0.4	IUPAC digitized pKa	1	0	O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-]	O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O	mol12300	O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
0.3	IUPAC digitized pKa	0	-1	O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O	O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])[O-])c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-]	mol12300	O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
0.6	IUPAC digitized pKa	0	-1	O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O	O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])[O-])c(O)c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)([O-])O)c(O)c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1[O-],O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O,O=P([O-])([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1[O-],O=P([O-])(O)c1cc(Cl)ccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1O,O=P([O-])(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,O=P(O)(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c([O-])c2c1[O-],O=P([O-])(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-]	mol12300	O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O
2.3	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1C(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1	O=C1c2ccccc2C(=O)[C-]1C(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1,O=C1c2ccccc2C(=O)C1C(=O)[C-](c1ccccc1)c1ccc(Cl)cc1	mol12301	O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1
2.0	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1C(=O)[C@H](c1ccccc1)c1ccc(F)cc1	O=C1c2ccccc2C(=O)[C-]1C(=O)[C@H](c1ccccc1)c1ccc(F)cc1,O=C1c2ccccc2C(=O)C1C(=O)[C-](c1ccccc1)c1ccc(F)cc1	mol12302	O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(F)cc1
3.1	IUPAC digitized pKa	0	-1	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O	mol12303	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O
5.0	IUPAC digitized pKa	-1	-2	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O	mol12303	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O
12.4	IUPAC digitized pKa	-2	-3	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)[O-])C1=O	mol12303	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O
1.83	IUPAC digitized pKa	-1	-2	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c([O-])c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
5.74	IUPAC digitized pKa	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
11.83	IUPAC digitized pKa	-3	-4	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-],Cc1cc(C2(c3cc(C)c([O-])c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	Cc1cc(C2(c3cc(C)c([O-])c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
2.23	IUPAC digitized pKa	-1	-2	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c([O-])c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
5.47	IUPAC digitized pKa	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1[O-],Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
11.85	IUPAC digitized pKa	-3	-4	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-],Cc1cc(C2(c3cc(C)c([O-])c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	Cc1cc(C2(c3cc(C)c([O-])c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
2.79	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-]	O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O	mol12307	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
8.8	IUPAC digitized pKa	-4	-5	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-]	O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]	mol12307	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
10.45	IUPAC digitized pKa	-4	-5	O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-]	O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc([N+](=O)[O-])cc3)c([O-])c2c1[O-]	mol12309	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O
2.55	IUPAC digitized pKa	-1	-2	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
4.71	IUPAC digitized pKa	-2	-3	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
11.81	IUPAC digitized pKa	-3	-4	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
2.25	IUPAC digitized pKa	-1	-2	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
4.88	IUPAC digitized pKa	-2	-3	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
11.75	IUPAC digitized pKa	-3	-4	CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol12310	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
10.3	IUPAC digitized pKa	-4	-5	O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3ccccc3)c([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3ccccc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c([O-])c2c1[O-]	O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c([O-])c2c1[O-]	mol12311	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O
10.45	IUPAC digitized pKa	-5	-6	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)O)c3)c([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-]	O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cccc(S(=O)(=O)[O-])c3)c([O-])c2c1[O-]	mol12312	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O
3.05	IUPAC digitized pKa	0	-1	Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1	Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1	mol12316	Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1
9.3	IUPAC digitized pKa	1	0	Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1	Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1	mol12316	Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1
10.12	IUPAC digitized pKa	-2	-3	Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)[O-])c1	Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1	mol12316	Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1
2.58	IUPAC digitized pKa	0	-1	Cc1ccc([C@H](C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1	Cc1ccc([C-](C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1,Cc1ccc([C@H](C(=O)[C-]2C(=O)c3ccccc3C2=O)c2ccccc2)cc1	mol12317	Cc1ccc(C(C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
5.15	IUPAC digitized pKa	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol12318	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
6.42000007629395	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol12318	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
5.54	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol12318	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.98	IUPAC digitized pKa	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol1991	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.98000001907349	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol1991	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.68	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol1991	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.15	IUPAC digitized pKa	-3	-4	Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c([O-])c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4)c([O-])c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4)c(O)c3c2[O-])cc1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4)c([O-])c3c2[O-])cc1	Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4)c([O-])c3c2[O-])cc1	mol12323	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1
-0.5	IUPAC digitized pKa	0	-1	Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1	Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1	mol12325	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1
0.6	IUPAC digitized pKa	-1	-2	Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1	mol12325	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1
0.8	IUPAC digitized pKa	-1	-2	Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1	mol12325	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1
2.5	IUPAC digitized pKa	-3	-4	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1	mol12325	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1
2.9	IUPAC digitized pKa	-3	-4	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1	Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1	mol12325	Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1
3.0	IUPAC digitized pKa	-1	-2	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O	mol12326	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O
5.2	IUPAC digitized pKa	-2	-3	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O	mol12326	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O
12.7	IUPAC digitized pKa	-4	-5	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)O)c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2cc(C)cc(C(=O)[O-])c2[O-])C=C(C(=O)[O-])C1=O	mol12326	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O
2.7	IUPAC digitized pKa	-1	-2	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O	mol12327	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O
5.2	IUPAC digitized pKa	-2	-3	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O	mol12327	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O
12.7	IUPAC digitized pKa	-4	-5	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc(O)c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)O)c2C)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(C)cc([O-])c(C(=O)[O-])c2C)C=C(C(=O)[O-])C1=O	mol12327	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O
5.79	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=Nc4c(O)ccc5ccccc45)c3O)c(O)ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=Nc4c(O)ccc5ccccc45)c3O)c([O-])ccc2c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc([NH+]=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc([NH+]=Nc2c(O)ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc([NH+]=[NH+]c2c([O-])ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c(O)c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(S(=O)(=O)O)cc([NH+]=Nc4c(O)ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(O)c([NH+]=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3O)c([O-])ccc2c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=Nc4c(O)ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1cc(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc([NH+]=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c([O-])c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=[NH+]c3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=Nc4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=Nc4c(O)ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=Nc4c(O)ccc5ccccc45)c3O)c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol12328	O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
12.8	IUPAC digitized pKa	-3	-4	O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c(O)ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc([NH+]=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc([NH+]=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)(O)c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=[NH+]c2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=[NH+]c2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c([O-])c(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=[NH+]c4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1	O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=Nc2c(O)ccc3ccccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c([O-])ccc3ccccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=[NH+]c2c([O-])ccc3ccccc23)c1	mol12328	O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
3.68	IUPAC digitized pKa	0	-1	O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12	O=C1c2ccccc2C(=O)[C-]1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12	mol12329	O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12
4.11	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)[C-]1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1	O=C1c2ccccc2C(=O)[C-]1c1ccc(-c2ccc([C-]3C(=O)c4ccccc4C3=O)cc2)cc1	mol12330	O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1
4.54	IUPAC digitized pKa	-1	-2	O=C1c2ccccc2C(=O)[C-]1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1	O=C1c2ccccc2C(=O)[C-]1c1ccc(-c2ccc([C-]3C(=O)c4ccccc4C3=O)cc2)cc1	mol12330	O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1
4.42	IUPAC digitized pKa	0	-1	CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)(O)OC[C@H]([NH3+])C(=O)[O-],CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)O,CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)(O)OC[C@H](N)C(=O)O	CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)(O)OC[C@H](N)C(=O)[O-],CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H](N)C(=O)O	mol12331	CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O
9.93	IUPAC digitized pKa	-1	-2	CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)(O)OC[C@H](N)C(=O)[O-],CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-],CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H](N)C(=O)O	CCCC(=O)O[C@H](COC(=O)CC)CO[P@](=O)([O-])OC[C@H](N)C(=O)[O-]	mol12331	CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O
9.53	SAMPL6	0	-1	O=C1NCCCc2c1oc1ccc(O)cc21	O=C1NCCCc2c1oc1ccc([O-])cc21	SM01	O=C1NCCCc2c1oc1ccc(O)cc21
5.03	SAMPL6	1	0	FC(F)(F)c1cccc(Nc2nc[nH+]c3ccccc23)c1,FC(F)(F)c1cccc(Nc2[nH+]cnc3ccccc23)c1,FC(F)(F)c1cccc([NH2+]c2ncnc3ccccc23)c1	FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1	SM02	FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1
7.02	SAMPL6	0	-1	O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1	""	SM03	O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
6.02	SAMPL6	1	0	Clc1ccc(C[NH2+]c2ncnc3ccccc23)cc1,Clc1ccc(CNc2nc[nH+]c3ccccc23)cc1,Clc1ccc(CNc2[nH+]cnc3ccccc23)cc1	Clc1ccc(CNc2ncnc3ccccc23)cc1	SM04	Clc1ccc(CNc2ncnc3ccccc23)cc1
4.59	SAMPL6	1	0	O=C(Nc1ccccc1[NH+]1CCCCC1)c1ccc(Cl)o1	O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1	SM05	O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)o1
3.03	SAMPL6	1	0	O=C(Nc1cccc2ccc[nH+]c12)c1cncc(Br)c1,O=C(Nc1cccc2cccnc12)c1c[nH+]cc(Br)c1	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1	SM06	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
11.74	SAMPL6	0	-1	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1	""	SM06	O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
6.08	SAMPL6	1	0	c1ccc(CNc2[nH+]cnc3ccccc23)cc1,c1ccc(CNc2nc[nH+]c3ccccc23)cc1,c1ccc(C[NH2+]c2ncnc3ccccc23)cc1	c1ccc(CNc2ncnc3ccccc23)cc1	SM07	c1ccc(CNc2ncnc3ccccc23)cc1
4.22	SAMPL6	0	-1	Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1	Cc1ccc2[n-]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1,Cc1ccc2[nH]c(=O)c(CC(=O)[O-])c(-c3ccccc3)c2c1	SM08	Cc1ccc2[nH]c(=O)c(CC(=O)O)c(-c3ccccc3)c2c1
5.37	SAMPL6	1	0	COc1cccc([NH2+]c2ncnc3ccccc23)c1.Cl,COc1cccc(Nc2[nH+]cnc3ccccc23)c1.Cl,COc1cccc(Nc2nc[nH+]c3ccccc23)c1.Cl	COc1cccc(Nc2ncnc3ccccc23)c1.Cl	SM09	COc1cccc(Nc2ncnc3ccccc23)c1.Cl
9.02	SAMPL6	0	-1	O=C(CNC(=O)c1ccccc1)Nc1nc2ccccc2s1	""	SM10	O=C(CNC(=O)c1ccccc1)Nc1nc2ccccc2s1
3.89	SAMPL6	1	0	Nc1nc[nH+]c2c1cnn2-c1ccccc1,Nc1ncnc2c1c[nH+]n2-c1ccccc1,Nc1[nH+]cnc2c1cnn2-c1ccccc1,[NH3+]c1ncnc2c1cnn2-c1ccccc1	Nc1ncnc2c1cnn2-c1ccccc1	SM11	Nc1ncnc2c1cnn2-c1ccccc1
5.28	SAMPL6	1	0	Cl.Clc1cccc([NH2+]c2ncnc3ccccc23)c1,Cl.Clc1cccc(Nc2nc[nH+]c3ccccc23)c1,Cl.Clc1cccc(Nc2[nH+]cnc3ccccc23)c1	Cl.Clc1cccc(Nc2ncnc3ccccc23)c1	SM12	Cl.Clc1cccc(Nc2ncnc3ccccc23)c1
5.77	SAMPL6	1	0	COc1cc2[nH+]cnc(Nc3cccc(C)c3)c2cc1OC,COc1cc2ncnc([NH2+]c3cccc(C)c3)c2cc1OC,COc1cc2nc[nH+]c(Nc3cccc(C)c3)c2cc1OC	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC	SM13	COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC
2.58	SAMPL6	2	1	[NH3+]c1ccc2c(c1)[nH+]cn2-c1ccccc1	[NH3+]c1ccc2c(c1)ncn2-c1ccccc1,Nc1ccc2c(c1)[nH+]cn2-c1ccccc1	SM14	Nc1ccc2c(c1)ncn2-c1ccccc1
5.3	SAMPL6	1	0	[NH3+]c1ccc2c(c1)ncn2-c1ccccc1,Nc1ccc2c(c1)[nH+]cn2-c1ccccc1	Nc1ccc2c(c1)ncn2-c1ccccc1	SM14	Nc1ccc2c(c1)ncn2-c1ccccc1
4.7	SAMPL6	1	0	Oc1ccc(-n2c[nH+]c3ccccc32)cc1	Oc1ccc(-n2cnc3ccccc32)cc1,[O-]c1ccc(-n2c[nH+]c3ccccc32)cc1	SM15	Oc1ccc(-n2cnc3ccccc32)cc1
8.94	SAMPL6	0	-1	Oc1ccc(-n2cnc3ccccc32)cc1,[O-]c1ccc(-n2c[nH+]c3ccccc32)cc1	[O-]c1ccc(-n2cnc3ccccc32)cc1	SM15	Oc1ccc(-n2cnc3ccccc32)cc1
5.37	SAMPL6	1	0	O=C(Nc1cc[nH+]cc1)c1c(Cl)cccc1Cl	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl	SM16	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
10.65	SAMPL6	0	-1	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl	""	SM16	O=C(Nc1ccncc1)c1c(Cl)cccc1Cl
3.16	SAMPL6	1	0	c1ccc(CSc2n[nH+]c(-c3ccncc3)o2)cc1,c1ccc(CSc2[nH+]nc(-c3ccncc3)o2)cc1,c1ccc(CSc2nnc(-c3cc[nH+]cc3)o2)cc1	c1ccc(CSc2nnc(-c3ccncc3)o2)cc1	SM17	c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
2.15	SAMPL6	1	0	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1[nH+]cc(Cc2ccc(F)c(F)c2)s1,O=C(CCc1[nH]c(=O)c2ccccc2[nH+]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
9.58	SAMPL6	0	-1	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
11.02	SAMPL6	-1	-2	O=C(CCc1nc2ccccc2c(=O)[n-]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1	""	SM18	O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
9.56	SAMPL6	0	-1	CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1	""	SM19	CCOc1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
5.7	SAMPL6	0	-1	O=C1NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1	""	SM20	O=C1NC(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)S1
4.1	SAMPL6	1	0	Fc1c[nH+]c(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc([NH2+]c2cccc(Br)c2)nc1Nc1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)nc1[NH2+]c1cccc(Br)c1,Fc1cnc(Nc2cccc(Br)c2)[nH+]c1Nc1cccc(Br)c1	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1	SM21	Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1
2.4	SAMPL6	1	0	Oc1c(I)cc(I)c2ccc[nH+]c12	Oc1c(I)cc(I)c2cccnc12,[O-]c1c(I)cc(I)c2ccc[nH+]c12	SM22	Oc1c(I)cc(I)c2cccnc12
7.43	SAMPL6	0	-1	Oc1c(I)cc(I)c2cccnc12,[O-]c1c(I)cc(I)c2ccc[nH+]c12	[O-]c1c(I)cc(I)c2cccnc12	SM22	Oc1c(I)cc(I)c2cccnc12
5.45	SAMPL6	1	0	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)[nH+]2)cc1,CCOC(=O)c1ccc(Nc2cc(C)nc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1,CCOC(=O)c1ccc(Nc2cc(C)[nH+]c(Nc3ccc(C(=O)OCC)cc3)n2)cc1,CCOC(=O)c1ccc(Nc2nc(C)cc([NH2+]c3ccc(C(=O)OCC)cc3)n2)cc1	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1	SM23	CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
2.6	SAMPL6	1	0	COc1ccc(-c2oc3ncnc([NH2+]CCO)c3c2-c2ccc(OC)cc2)cc1,COc1ccc(-c2oc3nc[nH+]c(NCCO)c3c2-c2ccc(OC)cc2)cc1,COc1ccc(-c2oc3[nH+]cnc(NCCO)c3c2-c2ccc(OC)cc2)cc1	COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1	SM24	COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1
4.49	SAMPL7	0	-1	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1	O=C(CCc1ccccc1)[N-]S(=O)(=O)c1ccccc1	SM25	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1
4.91	SAMPL7	0	-1	CC(=O)NS(=O)(=O)CCc1ccccc1	CC(=O)[N-]S(=O)(=O)CCc1ccccc1	SM26	CC(=O)NS(=O)(=O)CCc1ccccc1
10.45	SAMPL7	0	-1	CC1(NS(=O)(=O)CCc2ccccc2)COC1	CC1([N-]S(=O)(=O)CCc2ccccc2)COC1	SM27	CC1(NS(=O)(=O)CCc2ccccc2)COC1
10.05	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)COC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)COC1	SM29	CS(=O)(=O)NC1(CCc2ccccc2)COC1
10.29	SAMPL7	0	-1	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1	O=S(=O)([N-]C1(CCc2ccccc2)COC1)c1ccccc1	SM30	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1
11.02	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)COC1	SM31	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1
10.45	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CSC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	SM32	CS(=O)(=O)NC1(CCc2ccccc2)CSC1
11.93	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	SM34	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1
9.87	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1	CS(=O)(=O)[N-]C1(CCc2ccccc2)C[S+]([O-])C1	SM35	CS(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1
9.8	SAMPL7	0	-1	O=S(=O)(NC1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1	O=S(=O)([N-]C1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1	SM36	O=S(=O)(NC1(CCc2ccccc2)C[S+]([O-])C1)c1ccccc1
10.33	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)C[S+]([O-])C1	SM37	CN(C)S(=O)(=O)NC1(CCc2ccccc2)C[S+]([O-])C1
9.44	SAMPL7	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	SM38	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
10.22	SAMPL7	0	-1	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1	O=S1(=O)CC(CCc2ccccc2)([N-]S(=O)(=O)c2ccccc2)C1	SM39	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1
9.58	SAMPL7	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	SM40	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
5.22	SAMPL7	0	-1	CS(=O)(=O)Nc1cc(-c2ccccc2)on1	CS(=O)(=O)[N-]c1cc(-c2ccccc2)on1	SM41	CS(=O)(=O)Nc1cc(-c2ccccc2)on1
6.62	SAMPL7	0	-1	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1	O=S(=O)([N-]c1cc(-c2ccccc2)on1)c1ccccc1	SM42	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1
5.62	SAMPL7	0	-1	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1	CN(C)S(=O)(=O)[N-]c1cc(-c2ccccc2)on1	SM43	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1
6.34	SAMPL7	0	-1	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1	CS(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	SM44	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1
5.93	SAMPL7	0	-1	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1	O=S(=O)([N-]c1cn(-c2ccccc2)nn1)c1ccccc1	SM45	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1
6.42	SAMPL7	0	-1	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1	CN(C)S(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	SM46	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1
3.99	SAMPL8	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	SAMPL8-1	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
4.5	SAMPL8	0	-1	CS(=O)(=O)c1ccc(CCC(=O)O)cc1	CS(=O)(=O)c1ccc(CCC(=O)[O-])cc1	SAMPL8-2	CS(=O)(=O)c1ccc(CCC(=O)O)cc1
4.0	SAMPL8	0	-1	[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	SAMPL8-3	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
5.77	SAMPL8	0	-1	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)O,Br.Cc1sc([NH2+]c2ccc(C#N)c(Cl)c2)nc1C(=O)[O-],Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)[nH+]c1C(=O)[O-]	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)[O-]	SAMPL8-4	Br.Cc1sc(Nc2ccc(C#N)c(Cl)c2)nc1C(=O)O
4.23	SAMPL8	1	0	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl.[Na+],O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]	SAMPL8-5	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
4.17	SAMPL8	0	-1	Cc1ccc(Cl)cc1[NH2+]Cc1ccc(C(=O)[O-])s1,Cc1ccc(Cl)cc1NCc1ccc(C(=O)O)s1	Cc1ccc(Cl)cc1NCc1ccc(C(=O)[O-])s1	SAMPL8-6	Cc1ccc(Cl)cc1NCc1ccc(C(=O)O)s1
6.63	SAMPL8	1	0	[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCOCC1,Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1	SAMPL8-7	Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1
2.78	SAMPL8	1	0	COC(=O)c1cn2cccc(C(F)(F)F)c2[nH+]1	COC(=O)c1cn2cccc(C(F)(F)F)c2n1	SAMPL8-8	COC(=O)c1cn2cccc(C(F)(F)F)c2n1
6.08	SAMPL8	1	0	[NH3+]c1nc2ccc(Br)cc2n1CC1(O)CCCCC1,Nc1[nH+]c2ccc(Br)cc2n1CC1(O)CCCCC1	Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1	SAMPL8-9	Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1
7.71	SAMPL8	1	0	CS(=O)(=O)c1cccc(-c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cc2)c1.Cl	CS(=O)(=O)c1cccc(-c2ccc(CNCc3c(F)cccc3Cl)cc2)c1.Cl	SAMPL8-10	CS(=O)(=O)c1cccc(-c2ccc(CNCc3c(F)cccc3Cl)cc2)c1.Cl
6.98	SAMPL8	1	0	Cc1ccc(Cc2cnc(N)nc2[NH+]2CCOCC2)cc1,Cc1ccc(Cc2c[nH+]c(N)nc2N2CCOCC2)cc1,Cc1ccc(Cc2cnc([NH3+])nc2N2CCOCC2)cc1,Cc1ccc(Cc2cnc(N)[nH+]c2N2CCOCC2)cc1	Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1	SAMPL8-12	Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1
7.27	SAMPL8	1	0	Cc1cc(Cc2cnc(N)nc2[NH3+])cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(C(C)(C)C)c1[O-].Cl	Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)[nH+]c2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc([NH3+])nc2N)cc(C(C)(C)C)c1[O-].Cl,Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl,Cc1cc(Cc2cnc(N)nc2[NH3+])cc(C(C)(C)C)c1[O-].Cl	SAMPL8-14	Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O.Cl
2.54	SAMPL8	1	0	Cc1ccccc1[NH2+]c1nc(Cl)nc2ccccc12,Cc1ccccc1Nc1nc(Cl)[nH+]c2ccccc12,Cc1ccccc1Nc1[nH+]c(Cl)nc2ccccc12	Cc1ccccc1Nc1nc(Cl)nc2ccccc12	SAMPL8-15	Cc1ccccc1Nc1nc(Cl)nc2ccccc12
5.1	SAMPL8	1	0	CC(C)(C)OC(=O)NCc1[nH]c2ccccc2[nH+]1	CC(C)(C)OC(=O)NCc1nc2ccccc2[nH]1	SAMPL8-16	CC(C)(C)OC(=O)NCc1nc2ccccc2[nH]1
6.58	SAMPL8	1	0	Nc1[nH+]c2ccc(Br)cc2n1CC1(CO)CCOCC1,[NH3+]c1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1	SAMPL8-17	Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1
2.72	SAMPL8	1	0	COc1ccc(Nc2[nH+]c(Cl)nc3ccccc23)cc1OC,COc1ccc([NH2+]c2nc(Cl)nc3ccccc23)cc1OC,COc1ccc(Nc2nc(Cl)[nH+]c3ccccc23)cc1OC	COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC	SAMPL8-18	COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC
4.93	SAMPL8	1	0	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)[nH+]c2=O)cn1,COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)c[nH+]1,COc1ncc(Cc2c[nH]c(SCc3[nH+]c4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1
6.99	SAMPL8	0	-1	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1	COc1ncc(Cc2c[n-]c(SCc3nc4ccccc4n3C)nc2=O)cn1	SAMPL8-19	COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1
2.44	SAMPL8	1	0	Nc1[nH+][nH]c2nc(-c3ccccc3)c(Cl)cc12,[NH3+]c1n[nH]c2nc(-c3ccccc3)c(Cl)cc12,Nc1n[nH]c2[nH+]c(-c3ccccc3)c(Cl)cc12	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12	SAMPL8-20	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12
11.44	SAMPL8	0	-1	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12	Nc1n[n-]c2nc(-c3ccccc3)c(Cl)cc12	SAMPL8-20	Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12
5.38	SAMPL8	1	0	COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1O,COc1cc(Cc2c(N)nc([NH3+])nc2OC)cc(OC)c1O,COc1cc(Cc2c(OC)nc(N)[nH+]c2[NH3+])cc(OC)c1[O-],COc1cc(Cc2c(N)[nH+]c(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c([NH3+])nc([NH3+])nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)[nH+]c2OC)cc(OC)c1O,COc1cc(Cc2c([NH3+])nc(N)nc2OC)cc(OC)c1O,COc1cc(Cc2c([NH3+])nc(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c(OC)nc([NH3+])[nH+]c2N)cc(OC)c1[O-],COc1cc(Cc2c(N)nc([NH3+])[nH+]c2OC)cc(OC)c1[O-]	COc1cc(Cc2c([NH3+])nc(N)nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1[O-],COc1cc(Cc2c(N)nc([NH3+])nc2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)[nH+]c2OC)cc(OC)c1[O-],COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O	SAMPL8-21	COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O
2.57	SAMPL8	1	0	COc1cc2[nH+]c(Cl)nc(N)c2cc1OC,COc1cc2nc(Cl)nc([NH3+])c2cc1OC,COc1cc2nc(Cl)[nH+]c(N)c2cc1OC	COc1cc2nc(Cl)nc(N)c2cc1OC	SAMPL8-22	COc1cc2nc(Cl)nc(N)c2cc1OC
2.65	SAMPL8	1	0	Cc1[nH+]c2cc(O)ccc2s1	Cc1[nH+]c2cc([O-])ccc2s1,Cc1nc2cc(O)ccc2s1	SAMPL8-23	Cc1nc2cc(O)ccc2s1
9.02	SAMPL8	0	-1	Cc1[nH+]c2cc([O-])ccc2s1,Cc1nc2cc(O)ccc2s1	Cc1nc2cc([O-])ccc2s1	SAMPL8-23	Cc1nc2cc(O)ccc2s1
3.61	euroSAMPL1	0	-1	Cn1[nH+]c(C(=O)[O-])cc1-c1ccco1,Cn1nc(C(=O)O)cc1-c1ccco1	Cn1nc(C(=O)[O-])cc1-c1ccco1	euroSAMPL-01	Cn1nc(C(=O)O)cc1-c1ccco1
2.91	euroSAMPL1	0	-1	O=C(O)Cn1cc(-c2ccccc2)ccc1=O	O=C([O-])Cn1cc(-c2ccccc2)ccc1=O	euroSAMPL-02	O=C(O)Cn1cc(-c2ccccc2)ccc1=O
5.02	euroSAMPL1	1	0	COc1ccc(-c2cccc[nH+]2)cc1	COc1ccc(-c2ccccn2)cc1	euroSAMPL-03	COc1ccc(-c2ccccn2)cc1
6.1	euroSAMPL1	1	0	CC(C)(C)c1cc(N)[nH+]cn1,CC(C)(C)c1cc([NH3+])ncn1,CC(C)(C)c1cc(N)nc[nH+]1	CC(C)(C)c1cc(N)ncn1	euroSAMPL-04	CC(C)(C)c1cc(N)ncn1
8.99	euroSAMPL1	1	0	NC(=O)c1ccc(C[NH3+])cc1	NCc1ccc(C(N)=O)cc1	euroSAMPL-05	NCc1ccc(C(N)=O)cc1
4.24	euroSAMPL1	0	-1	CN1C(=O)Cc2cc(C(=O)O)ccc21	CN1C(=O)Cc2cc(C(=O)[O-])ccc21	euroSAMPL-06	CN1C(=O)Cc2cc(C(=O)O)ccc21
4.58	euroSAMPL1	1	0	Br.Cc1ccc(-c2csc(N)[nH+]2)cc1,Br.Cc1ccc(-c2csc([NH3+])n2)cc1	Br.Cc1ccc(-c2csc(N)n2)cc1	euroSAMPL-07	Br.Cc1ccc(-c2csc(N)n2)cc1
8.5	euroSAMPL1	0	-1	O=C(NCc1ccccc1)c1ccc(O)cc1	O=C(NCc1ccccc1)c1ccc([O-])cc1	euroSAMPL-08	O=C(NCc1ccccc1)c1ccc(O)cc1
4.4	euroSAMPL1	0	-1	CC(C)(C)C(=O)N1CC[NH+](c2ccc(C(=O)[O-])cc2)CC1,CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1	CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)[O-])cc2)CC1	euroSAMPL-09	CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
4.65	euroSAMPL1	0	-1	COc1cc(N)c(Cl)cc1C(=O)O,COc1cc([NH3+])c(Cl)cc1C(=O)[O-]	COc1cc(N)c(Cl)cc1C(=O)[O-]	euroSAMPL-10	COc1cc(N)c(Cl)cc1C(=O)O
3.73	euroSAMPL1	0	-1	O=C(O)c1ccc2cccnc2n1,O=C([O-])c1ccc2cccnc2[nH+]1,O=C([O-])c1ccc2ccc[nH+]c2n1	O=C([O-])c1ccc2cccnc2n1	euroSAMPL-11	O=C(O)c1ccc2cccnc2n1
3.67	euroSAMPL1	0	-1	CC(=O)Nc1cc(C(=O)O)ccn1,CC(=O)Nc1cc(C(=O)[O-])cc[nH+]1	CC(=O)Nc1cc(C(=O)[O-])ccn1	euroSAMPL-12	CC(=O)Nc1cc(C(=O)O)ccn1
8.15	euroSAMPL1	0	-1	Oc1ccc(-c2nnco2)cc1,[O-]c1ccc(-c2n[nH+]co2)cc1,[O-]c1ccc(-c2[nH+]nco2)cc1	[O-]c1ccc(-c2nnco2)cc1	euroSAMPL-13	Oc1ccc(-c2nnco2)cc1
7.41	euroSAMPL1	0	-1	Cc1[nH+]cnc([O-])c1Br,Cc1ncnc(O)c1Br	Cc1ncnc([O-])c1Br	euroSAMPL-14	Cc1ncnc(O)c1Br
5.18	euroSAMPL1	0	-1	CC(=O)c1sc2ccccc2c1O	CC(=O)c1sc2ccccc2c1[O-]	euroSAMPL-15	CC(=O)c1sc2ccccc2c1O
9.46	euroSAMPL1	0	-1	CC(C)CC(=O)Nc1cccc(O)c1	CC(C)CC(=O)Nc1cccc([O-])c1	euroSAMPL-16	CC(C)CC(=O)Nc1cccc(O)c1
3.79	euroSAMPL1	0	-1	O=C(O)c1cccc(-n2cccc2)c1	O=C([O-])c1cccc(-n2cccc2)c1	euroSAMPL-17	O=C(O)c1cccc(-n2cccc2)c1
8.96	euroSAMPL1	0	-1	CCc1cc2c(=O)[nH]cnc2s1	CCc1cc2c(=O)[n-]cnc2s1	euroSAMPL-18	CCc1cc2c(=O)[nH]cnc2s1
6.76	euroSAMPL1	1	0	Cc1[nH+]c2ccccn2c1CO	Cc1nc2ccccn2c1CO	euroSAMPL-19	Cc1nc2ccccn2c1CO
4.24	euroSAMPL1	0	-1	CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21	CN1C(=O)C(C)(C)c2cc(C(=O)[O-])ccc21	euroSAMPL-20	CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21
3.05	euroSAMPL1	0	-1	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)O)n2n1,CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)[O-])n2[nH+]1,CC(C)(C)c1cc2[nH+]c(C3CC3)cc(C(=O)[O-])n2n1	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)[O-])n2n1	euroSAMPL-21	CC(C)(C)c1cc2nc(C3CC3)cc(C(=O)O)n2n1
8.93	euroSAMPL1	0	-1	CN(C)C(=O)c1ccccc1O	CN(C)C(=O)c1ccccc1[O-]	euroSAMPL-22	CN(C)C(=O)c1ccccc1O
3.16	euroSAMPL1	0	-1	CCc1ncc(C(=O)O)c(C)n1,CCc1ncc(C(=O)[O-])c(C)[nH+]1,CCc1nc(C)c(C(=O)[O-])c[nH+]1	CCc1ncc(C(=O)[O-])c(C)n1	euroSAMPL-23	CCc1ncc(C(=O)O)c(C)n1
7.63	euroSAMPL1	1	0	Cc1cc([NH+]2CCOCC2)c2ccccc2n1,Cc1cc(N2CCOCC2)c2ccccc2[nH+]1	Cc1cc(N2CCOCC2)c2ccccc2n1	euroSAMPL-24	Cc1cc(N2CCOCC2)c2ccccc2n1
5.75	euroSAMPL1	1	0	Cc1cc2[nH+]cn(CCC(N)=O)c2cc1C	Cc1cc2ncn(CCC(N)=O)c2cc1C	euroSAMPL-25	Cc1cc2ncn(CCC(N)=O)c2cc1C
9.24	euroSAMPL1	0	-1	O=c1[nH]cnc2ccc(F)cc12	O=c1[n-]cnc2ccc(F)cc12	euroSAMPL-26	O=c1[nH]cnc2ccc(F)cc12
4.47	euroSAMPL1	1	0	NC(=O)c1ccc(-c2cccc[nH+]2)cc1	NC(=O)c1ccc(-c2ccccn2)cc1	euroSAMPL-27	NC(=O)c1ccc(-c2ccccn2)cc1
5.95	euroSAMPL1	1	0	Cn1cc[nH+]c1-c1cccnc1,Cn1ccnc1-c1ccc[nH+]c1	Cn1ccnc1-c1cccnc1	euroSAMPL-28	Cn1ccnc1-c1cccnc1
3.28	euroSAMPL1	0	-1	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1,Cc1ccc(-n2[nH+]nc(C(=O)[O-])c2C2CC2)cc1,Cc1ccc(-n2n[nH+]c(C(=O)[O-])c2C2CC2)cc1	Cc1ccc(-n2nnc(C(=O)[O-])c2C2CC2)cc1	euroSAMPL-29	Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1
7.89	euroSAMPL1	0	-1	O=C(NCCO)c1cc2ccccc2cc1O	O=C(NCCO)c1cc2ccccc2cc1[O-]	euroSAMPL-30	O=C(NCCO)c1cc2ccccc2cc1O
2.87	euroSAMPL1	0	-1	O=C(O)CN1C(=O)COc2ccccc21	O=C([O-])CN1C(=O)COc2ccccc21	euroSAMPL-31	O=C(O)CN1C(=O)COc2ccccc21
6.64	euroSAMPL1	1	0	CN1CCN(C(=O)c2cc(-c3ccccc3)o[nH+]2)CC1,C[NH+]1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1	euroSAMPL-32	CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
6.79	euroSAMPL1	1	0	c1csc(-c2c[nH+]c3n2CCC3)c1	c1csc(-c2cnc3n2CCC3)c1	euroSAMPL-33	c1csc(-c2cnc3n2CCC3)c1
4.04	euroSAMPL1	0	-1	CSCc1ccc(C(=O)O)cc1	CSCc1ccc(C(=O)[O-])cc1	euroSAMPL-34	CSCc1ccc(C(=O)O)cc1
6.3	euroSAMPL1	1	0	Nc1ccc(-c2ccccc2)c[nH+]1,[NH3+]c1ccc(-c2ccccc2)cn1	Nc1ccc(-c2ccccc2)cn1	euroSAMPL-35	Nc1ccc(-c2ccccc2)cn1
1.56	Caine	0	-1	CC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O	CC1(C)C(=O)[C-](C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O	mol2690	CC1(C)C(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C(C)(C)C1=O
2.46	Caine	0	-1	Cc1cc(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(=O)n(-c2ccccc2)n1	Cc1cc(C(=O)[C-]2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(=O)n(-c2ccccc2)n1	mol2691	Cc1cc(C(=O)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c(=O)n(-c2ccccc2)n1
2.03	Caine	0	-1	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	COCCO[CH-]c1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O,COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)C(C)(C)C(=O)C(C)(C)C1=O	mol2692	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
2.45	Caine	0	-1	CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c([N+](=O)[O-])c1	CS(=O)(=O)c1ccc(C(=O)[C-]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c([N+](=O)[O-])c1,CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)[C-]3CC[C@@H](C3)C2=O)c([N+](=O)[O-])c1	mol2693	CS(=O)(=O)c1ccc(C(=O)C2C(=O)C3CCC(C3)C2=O)c([N+](=O)[O-])c1
2.8	Caine	0	-1	Cc1cc(C(=O)[C@H]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c(=O)n(-c2ccccc2)n1	Cc1cc(C(=O)[C@@H]2C(=O)[C-]3CC[C@H](C3)C2=O)c(=O)n(-c2ccccc2)n1,Cc1cc(C(=O)[C-]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c(=O)n(-c2ccccc2)n1	mol2695	Cc1cc(C(=O)C2C(=O)C3CCC(C3)C2=O)c(=O)n(-c2ccccc2)n1
2.84	Caine	1	0	O=C1CCCC(=O)C1C(=O)c1cc2ccc[nH+]c2nc1C(F)(F)F,O=C1CCCC(=O)C1C(=O)c1cc2cccnc2[nH+]c1C(F)(F)F	O=C1CCCC(=O)C1C(=O)c1cc2cccnc2nc1C(F)(F)F	mol2696	O=C1CCCC(=O)C1C(=O)c1cc2cccnc2nc1C(F)(F)F
3.0	Caine	0	-1	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1=O	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)[CH-]CCC1=O,COCCO[CH-]c1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1=O,COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)CCCC1=O	mol2697	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)CCCC1=O
3.05	Caine	0	-1	COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C@@H]1C(=O)[C@@H]2CC[C@@H](C2)C1=O	COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)[C@@H]2CC[C@@H](C2)C1=O,COCCOCCc1nc(C(F)(F)F)ccc1C(=O)[C@@H]1C(=O)[C-]2CC[C@@H](C2)C1=O	mol2698	COCCOCCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O
3.29	Caine	0	-1	Cc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1	Cc1cc(C(=O)C2C(=O)[CH-]CCC2=O)c(=O)n(-c2ccccc2)n1,Cc1cc(C(=O)[C-]2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1	mol2699	Cc1cc(C(=O)C2C(=O)CCCC2=O)c(=O)n(-c2ccccc2)n1
3.7	Caine	0	-1	CC1(C)CC(C)(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O	CC1(C)CC(C)(C)C(=O)[C-](C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O	mol2700	CC1(C)CC(C)(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C1=O
3.89	Caine	0	-1	COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C@H]1C(=O)[C@H](C)C[C@H](C)C1=O	COCCO[CH-]c1nc(C(F)(F)F)ccc1C(=O)[C@H]1C(=O)[C@H](C)C[C@H](C)C1=O,COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C@H]1C(=O)[C-](C)C[C@H](C)C1=O,COCCOCc1nc(C(F)(F)F)ccc1C(=O)[C-]1C(=O)[C@H](C)C[C@H](C)C1=O	mol2701	COCCOCc1nc(C(F)(F)F)ccc1C(=O)C1C(=O)C(C)CC(C)C1=O
4.03	Caine	0	-1	CC1(C)C(=O)C(C(=O)C2CC2)C(=O)C(C)(C)C1=O	CC1(C)C(=O)C(C(=O)[C-]2CC2)C(=O)C(C)(C)C1=O,CC1(C)C(=O)[C-](C(=O)C2CC2)C(=O)C(C)(C)C1=O	mol2702	CC1(C)C(=O)C(C(=O)C2CC2)C(=O)C(C)(C)C1=O
5.15	Caine	0	-1	O=C1CCCC(=O)C1C(=O)C1CC1	O=C1[CH-]CCC(=O)C1C(=O)C1CC1,O=C1CCCC(=O)C1C(=O)[C-]1CC1,O=C1CCCC(=O)[C-]1C(=O)C1CC1	mol2703	O=C1CCCC(=O)C1C(=O)C1CC1
3.6	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]	O=C1CCCC(=O)[C-]1C(=O)c1ccccc1[N+](=O)[O-],O=C1[CH-]CCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]	mol2704	O=C1CCCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]
3.44	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]	O=C1[CH-]CCC(=O)C1C(=O)c1ccc(Cl)cc1[N+](=O)[O-],O=C1CCCC(=O)[C-]1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]	mol2705	O=C1CCCC(=O)C1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
3.1	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	O=C1CCCC(=O)[C-]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],O=C1[CH-]CCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol2706	O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
3.04	Caine	0	-1	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1	CS(=O)(=O)c1ccc(C(=O)C2C(=O)[CH-]CCC2=O)c([N+](=O)[O-])c1,CS(=O)(=O)c1ccc(C(=O)[C-]2C(=O)CCCC2=O)c([N+](=O)[O-])c1	mol2707	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
4.09	Caine	0	-1	COc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1	COc1ccc(C(=O)[C-]2C(=O)CCCC2=O)c(Cl)c1,COc1ccc(C(=O)C2C(=O)[CH-]CCC2=O)c(Cl)c1	mol2708	COc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
3.83	Caine	0	-1	Cc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1	Cc1ccc(C(=O)C2C(=O)[CH-]CCC2=O)c(Cl)c1,Cc1ccc(C(=O)[C-]2C(=O)CCCC2=O)c(Cl)c1	mol2709	Cc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
3.81	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccccc1Cl	O=C1[CH-]CCC(=O)C1C(=O)c1ccccc1Cl,O=C1CCCC(=O)[C-]1C(=O)c1ccccc1Cl	mol2710	O=C1CCCC(=O)C1C(=O)c1ccccc1Cl
3.77	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccc(F)cc1Cl	O=C1CCCC(=O)[C-]1C(=O)c1ccc(F)cc1Cl,O=C1[CH-]CCC(=O)C1C(=O)c1ccc(F)cc1Cl	mol2711	O=C1CCCC(=O)C1C(=O)c1ccc(F)cc1Cl
3.5	Caine	0	-1	O=C1CCCC(=O)C1C(=O)c1ccc(Cl)cc1Cl	O=C1CCCC(=O)[C-]1C(=O)c1ccc(Cl)cc1Cl,O=C1[CH-]CCC(=O)C1C(=O)c1ccc(Cl)cc1Cl	mol2712	O=C1CCCC(=O)C1C(=O)c1ccc(Cl)cc1Cl
3.2	Caine	0	-1	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1	CS(=O)(=O)c1ccc(C(=O)[C-]2C(=O)CCCC2=O)c(Cl)c1,CS(=O)(=O)c1ccc(C(=O)C2C(=O)[CH-]CCC2=O)c(Cl)c1	mol2713	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
4.24	Caine	0	-1	CC#Cc1cc(Cl)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1	CC#Cc1cc(Cl)c(C2C(=O)[CH-]C3(CCOCC3)CC2=O)c(OC)c1,CC#Cc1cc(Cl)c([C-]2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1	mol2714	CC#Cc1cc(Cl)c(C2C(=O)CC3(CCOCC3)CC2=O)c(OC)c1
5.22	Caine	0	-1	CCc1cc(C)cc(CC)c1C1C(=O)CC2(CCOCC2)CC1=O	CCc1cc(C)cc(CC)c1C1C(=O)[CH-]C2(CCOCC2)CC1=O,CCc1cc(C)cc(CC)c1[C-]1C(=O)CC2(CCOCC2)CC1=O	mol2715	CCc1cc(C)cc(CC)c1C1C(=O)CC2(CCOCC2)CC1=O
4.86	Caine	0	-1	CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CC2(CCOCC2)CC1=O	CCc1ccc(-c2ccc(Cl)cc2)cc1[C-]1C(=O)CC2(CCOCC2)CC1=O,CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[CH-]C2(CCOCC2)CC1=O	mol2716	CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CC2(CCOCC2)CC1=O
4.69	Caine	0	-1	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CC2(CCOCC2)CC1=O	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)[CH-]C2(CCOCC2)CC1=O,CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1[C-]1C(=O)CC2(CCOCC2)CC1=O	mol2717	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CC2(CCOCC2)CC1=O
5.06	Caine	0	-1	Cc1cc(C)c(C2C(=O)CC3(CCOCC3)CC2=O)c(C)c1	Cc1cc(C)c(C2C(=O)[CH-]C3(CCOCC3)CC2=O)c(C)c1,Cc1cc(C)c([C-]2C(=O)CC3(CCOCC3)CC2=O)c(C)c1	mol2718	Cc1cc(C)c(C2C(=O)CC3(CCOCC3)CC2=O)c(C)c1
4.62	Caine	0	-1	CC#Cc1cc(Cl)c([C@H]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c(OC)c1	CC#Cc1cc(Cl)c([C-]2C(=O)[C@@H]3CC[C@@H](C3)C2=O)c(OC)c1,CC#Cc1cc(Cl)c([C@H]2C(=O)[C-]3CC[C@@H](C3)C2=O)c(OC)c1	mol2719	CC#Cc1cc(Cl)c(C2C(=O)C3CCC(C3)C2=O)c(OC)c1
5.1	Caine	0	-1	COc1cc(C)cc(Cl)c1[C@@H]1C(=O)[C@@H]2CC[C@@H](C2)C1=O	COc1cc(C)cc(Cl)c1[C-]1C(=O)[C@@H]2CC[C@@H](C2)C1=O,COc1cc(C)cc(Cl)c1[C@H]1C(=O)[C-]2CC[C@H](C2)C1=O	mol2720	COc1cc(C)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O
5.69	Caine	0	-1	CCc1ccc(-c2ccc(Cl)cc2)cc1[C@H]1C(=O)[C@H]2C[C@@H](C1=O)C2(C)C	CCc1ccc(-c2ccc(Cl)cc2)cc1[C@H]1C(=O)[C-]2C[C@@H](C1=O)C2(C)C,CCc1ccc(-c2ccc(Cl)cc2)cc1[C-]1C(=O)[C@H]2C[C@@H](C1=O)C2(C)C	mol2721	CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@H]2C[C@@H](C1=O)C2(C)C
5.36	Caine	0	-1	CCc1cc(C)cc(CC)c1[C@H]1C(=O)[C@@H]2CC[C@@H](C2)C1=O	CCc1cc(C)cc(CC)c1[C@H]1C(=O)[C-]2CC[C@@H](C2)C1=O,CCc1cc(C)cc(CC)c1[C-]1C(=O)[C@@H]2CC[C@@H](C2)C1=O	mol2722	CCc1cc(C)cc(CC)c1C1C(=O)C2CCC(C2)C1=O
4.71	Caine	0	-1	CC#Cc1cc(Cl)c(C2C(=O)CCCC2=O)c(OC)c1	CC#Cc1cc(Cl)c([C-]2C(=O)CCCC2=O)c(OC)c1,CC#Cc1cc(Cl)c(C2C(=O)[CH-]CCC2=O)c(OC)c1	mol2723	CC#Cc1cc(Cl)c(C2C(=O)CCCC2=O)c(OC)c1
5.7	Caine	0	-1	CCc1cc(C)cc(CC)c1C1C(=O)CCCC1=O	CCc1cc(C)cc(CC)c1[C-]1C(=O)CCCC1=O,CCc1cc(C)cc(CC)c1C1C(=O)[CH-]CCC1=O	mol2724	CCc1cc(C)cc(CC)c1C1C(=O)CCCC1=O
5.16	Caine	0	-1	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CCCC1=O	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)[CH-]CCC1=O,CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1[C-]1C(=O)CCCC1=O	mol2725	CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1C(=O)CCCC1=O
5.08	Caine	0	-1	CC1CC(=O)CC(=O)C1	CC1CC(=O)[CH-]C(=O)C1,CC1[CH-]C(=O)CC(=O)C1	mol2728	CC1CC(=O)CC(=O)C1
4.74	Caine	0	-1	O=C1CC(=O)CC(c2ccccc2)C1	O=C1[CH-]C(=O)CC(c2ccccc2)C1,O=C1[CH-]C(c2ccccc2)CC(=O)C1	mol2729	O=C1CC(=O)CC(c2ccccc2)C1
4.73	Caine	0	-1	O=C1CC(=O)CC(c2ccco2)C1	O=C1[CH-]C(c2ccco2)CC(=O)C1,O=C1[CH-]C(=O)CC(c2ccco2)C1	mol2730	O=C1CC(=O)CC(c2ccco2)C1
4.68	Caine	0	-1	O=C1CC(=O)CC(c2ccc(Cl)cc2)C1	O=C1[CH-]C(c2ccc(Cl)cc2)CC(=O)C1,O=C1[CH-]C(=O)CC(c2ccc(Cl)cc2)C1	mol2731	O=C1CC(=O)CC(c2ccc(Cl)cc2)C1
4.76	Caine	0	-1	O=C1CC(=O)CC(c2ccc(F)cc2)C1	O=C1[CH-]C(c2ccc(F)cc2)CC(=O)C1,O=C1[CH-]C(=O)CC(c2ccc(F)cc2)C1	mol2732	O=C1CC(=O)CC(c2ccc(F)cc2)C1
5.57	Caine	0	-1	CC1C(=O)CCCC1=O	CC1C(=O)[CH-]CCC1=O,C[C-]1C(=O)CCCC1=O	mol2733	CC1C(=O)CCCC1=O
6.0	AttenGpKa training set	0	-1	CC1C(=O)CCCC1=O	CC1C(=O)[CH-]CCC1=O,C[C-]1C(=O)CCCC1=O	mol2733	CC1C(=O)CCCC1=O
5.19	Caine	0	-1	CC1(C)CCC(=O)CC1=O	CC1(C)C[CH-]C(=O)CC1=O,CC1(C)CCC(=O)[CH-]C1=O	mol2734	CC1(C)CCC(=O)CC1=O
5.47	Caine	0	-1	CC(=O)C1C(=O)CCCC1=O	[CH2-]C(=O)C1C(=O)CCCC1=O,CC(=O)[C-]1C(=O)CCCC1=O,CC(=O)C1C(=O)[CH-]CCC1=O	mol2735	CC(=O)C1C(=O)CCCC1=O
5.36	Caine	0	-1	CC(=O)C1C(=O)CC(C)(C)CC1=O	CC(=O)C1C(=O)[CH-]C(C)(C)CC1=O,CC(=O)[C-]1C(=O)CC(C)(C)CC1=O,[CH2-]C(=O)C1C(=O)CC(C)(C)CC1=O	mol2736	CC(=O)C1C(=O)CC(C)(C)CC1=O
2.75	Caine	0	-1	CCc1ccc(-c2ccc(Cl)cc2)cc1[C@H]1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)CC[C@]2(C)[S@+]1[O-]	CCc1ccc(-c2ccc(Cl)cc2)cc1[C@H]1C(=O)[C-]2[C-](C1=O)[C@@]1(C)CC[C@]2(C)[S@+]1O,CCc1ccc(-c2ccc(Cl)cc2)cc1[C-]1C(=O)[C-]2[C@@H](C1=O)[C@]1(C)CC[C@@]2(C)[S@@+]1O,CCc1ccc(-c2ccc(Cl)cc2)cc1[C@H]1C(=O)[C-]2[C@H](C1=O)[C@@]1(C)CC[C@]2(C)[S@+]1[O-],CCc1ccc(-c2ccc(Cl)cc2)cc1[C-]1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)CC[C@]2(C)[S@+]1[O-]	mol2737	CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)C2C(C1=O)[C@@]1(C)CC[C@]2(C)[S+]1[O-]
2.85	Caine	0	-1	""	""	mol2738	Cc1cc(C)c(C2C(=O)C3C(C2=O)[C@@]2(C)CC[C@]3(C)[S+]2[O-])c(C)c1
2.98	Caine	1	0	CC#Cc1cc(C)c([C@@H]2C(=O)C[C@H](Cc3cccc[nH+]3)C2=O)c(C)c1	CC#Cc1cc(C)c([C@@H]2C(=O)C[C@H](Cc3ccccn3)C2=O)c(C)c1	mol2739	CC#Cc1cc(C)c(C2C(=O)CC(Cc3ccccn3)C2=O)c(C)c1
3.85	Caine	0	-1	COc1cc(C)cc(Cl)c1[C@H]1C(=O)C[C@H](CC2CCOCC2)C1=O	COc1cc(C)cc(Cl)c1[C@H]1C(=O)[CH-][C@H](CC2CCOCC2)C1=O,COc1cc(C)cc(Cl)c1[C-]1C(=O)C[C@H](CC2CCOCC2)C1=O,COc1cc(C)cc(Cl)c1[C@H]1C(=O)C[C-](CC2CCOCC2)C1=O	mol2740	COc1cc(C)cc(Cl)c1C1C(=O)CC(CC2CCOCC2)C1=O
3.92	Caine	0	-1	CC#Cc1cc(C)c([C@H]2C(=O)C[C@H](CC3CCOCC3)C2=O)c(C)c1	CC#Cc1cc(C)c([C@H]2C(=O)[CH-][C@H](CC3CCOCC3)C2=O)c(C)c1,CC#Cc1cc(C)c([C-]2C(=O)C[C@H](CC3CCOCC3)C2=O)c(C)c1,CC#Cc1cc(C)c([C@H]2C(=O)C[C-](CC3CCOCC3)C2=O)c(C)c1	mol2741	CC#Cc1cc(C)c(C2C(=O)CC(CC3CCOCC3)C2=O)c(C)c1
4.29	Caine	0	-1	Cc1cc(C)c([C@@H]2C(=O)C[C@@H](CC3CCOCC3)C2=O)c(C)c1	Cc1cc(C)c([C@@H]2C(=O)C[C-](CC3CCOCC3)C2=O)c(C)c1,Cc1cc(C)c([C-]2C(=O)C[C@@H](CC3CCOCC3)C2=O)c(C)c1,Cc1cc(C)c([C@@H]2C(=O)[CH-][C@@H](CC3CCOCC3)C2=O)c(C)c1	mol2742	Cc1cc(C)c(C2C(=O)CC(CC3CCOCC3)C2=O)c(C)c1
4.46	Caine	0	-1	CCc1cc(C)cc(CC)c1C1C(=O)CCC1=O	CCc1cc(C)cc(CC)c1C1C(=O)[CH-]CC1=O,CCc1cc(C)cc(CC)c1[C-]1C(=O)CCC1=O	mol2743	CCc1cc(C)cc(CC)c1C1C(=O)CCC1=O
5.78	Caine	0	-1	Cc1cc(C)c([C@H]2C(=O)C[C@@H](Cc3ccccn3)C2=O)c(C)c1	Cc1cc(C)c([C@H]2C(=O)C[C-](Cc3ccccn3)C2=O)c(C)c1,Cc1cc(C)c([C@H]2C(=O)[CH-][C@@H](Cc3ccccn3)C2=O)c(C)c1,Cc1cc(C)c([C-]2C(=O)C[C@@H](Cc3ccccn3)C2=O)c(C)c1	mol2744	Cc1cc(C)c(C2C(=O)CC(Cc3ccccn3)C2=O)c(C)c1
2.54	Caine	0	-1	O=C1CN(c2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)C1CC1	O=C1CN(c2ccc(Cl)cc2Cl)C(=O)[C-]1C(=O)C1CC1,O=C1CN(c2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)[C-]1CC1,O=C1[CH-]N(c2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)C1CC1	mol2745	O=C1CN(c2ccc(Cl)cc2Cl)C(=O)C1C(=O)C1CC1
2.79	Caine	0	-1	O=C1CCC(=O)C1C(=O)C1CC1	O=C1CCC(=O)[C-]1C(=O)C1CC1,O=C1[CH-]CC(=O)C1C(=O)C1CC1,O=C1CCC(=O)C1C(=O)[C-]1CC1	mol2746	O=C1CCC(=O)C1C(=O)C1CC1
3.81	Caine	0	-1	C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C-](C(=O)OC)C1=O,C=CCO/N=C(\CCC)[C-]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O,C=CCO/N=C(\CCC)[C@@H]1C(=O)[CH-]C(C)(C)[C@H](C(=O)OC)C1=O	mol2747	C=CCO/N=C(\CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
3.7	Caine	0	-1	C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)[C-](C(=O)OC)C1=O,C=CCO/N=C(\CCC)[C-]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O,C=CCO/N=C(\CCC)[C@@H]1C(=O)[CH-]C(C)(C)[C@H](C(=O)OC)C1=O	mol2747	C=CCO/N=C(\CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
4.51	Caine	0	-1	CCC/C(=N\OCC)[C@H]1C(=O)C[C@H]([C@@H]2CCCSC2)CC1=O	CCC/C(=N\OCC)[C-]1C(=O)CC([C@@H]2CCCSC2)CC1=O,CCC/C(=N\OCC)[C@H]1C(=O)[CH-][C@H]([C@@H]2CCCSC2)CC1=O	mol2748	CCC/C(=N\OCC)C1C(=O)CC(C2CCCSC2)CC1=O
4.04	Caine	0	-1	CCC/C(=N\OCC)[C@H]1C(=O)C[C@H]([C@@H]2CCCSC2)CC1=O	CCC/C(=N\OCC)[C-]1C(=O)CC([C@@H]2CCCSC2)CC1=O,CCC/C(=N\OCC)[C@H]1C(=O)[CH-][C@H]([C@@H]2CCCSC2)CC1=O	mol2748	CCC/C(=N\OCC)C1C(=O)CC(C2CCCSC2)CC1=O
4.34	Caine	0	-1	CCCC(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	CCCC(=O)c1c(C)cc(C)c([C@H]2[CH-]C(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C,CCCC(=O)c1c(C)cc(C)c(C2CC(=O)[C-](/C(CC)=N/OCC)C(=O)C2)c1C,CC[CH-]C(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	mol2749	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=N/OCC)C(=O)C2)c1C
4.36	Caine	0	-1	CCCC(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	CCCC(=O)c1c(C)cc(C)c([C@H]2[CH-]C(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C,CCCC(=O)c1c(C)cc(C)c(C2CC(=O)[C-](/C(CC)=N/OCC)C(=O)C2)c1C,CC[CH-]C(=O)c1c(C)cc(C)c([C@H]2CC(=O)[C@@H](/C(CC)=N/OCC)C(=O)C2)c1C	mol2749	CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(/C(CC)=N/OCC)C(=O)C2)c1C
4.48	Caine	0	-1	CCC/C(=N\OCC)[C@H]1C(=O)C[C@@H](C[C@@H](C)SCC)CC1=O	CCC/C(=N\OCC)[C@H]1C(=O)[CH-][C@@H](C[C@@H](C)SCC)CC1=O,CCC/C(=N\OCC)[C-]1C(=O)CC(C[C@@H](C)SCC)CC1=O	mol2750	CCC/C(=N\OCC)C1C(=O)CC(CC(C)SCC)CC1=O
4.58	Caine	0	-1	CCC/C(=N\OCC)[C@H]1C(=O)C[C@@H](C[C@@H](C)SCC)CC1=O	CCC/C(=N\OCC)[C@H]1C(=O)[CH-][C@@H](C[C@@H](C)SCC)CC1=O,CCC/C(=N\OCC)[C-]1C(=O)CC(C[C@@H](C)SCC)CC1=O	mol2750	CCC/C(=N\OCC)C1C(=O)CC(CC(C)SCC)CC1=O
4.47	Caine	0	-1	CCS[C@H](C)C[C@H]1CC(=O)[C@H](/C(CC)=N/OC/C=C/Cl)C(=O)C1	CCS[C@H](C)C[C@@H]1[CH-]C(=O)[C@@H](/C(CC)=N/OC/C=C/Cl)C(=O)C1,CCS[C@H](C)CC1CC(=O)[C-](/C(CC)=N/OC/C=C/Cl)C(=O)C1	mol2751	CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)C(=O)C1
4.3	Caine	0	-1	CC/C(=N\OC/C=C/Cl)[C@H]1C(=O)C[C@H](C2CCOCC2)CC1=O	CC/C(=N\OC/C=C/Cl)[C@H]1C(=O)[CH-][C@H](C2CCOCC2)CC1=O,CC/C(=N\OC/C=C/Cl)[C-]1C(=O)CC(C2CCOCC2)CC1=O	mol2752	CC/C(=N\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O
4.58	Caine	0	-1	CC/C(=N\OC/C=C/Cl)[C@H]1C(=O)C[C@H](C2CCOCC2)CC1=O	CC/C(=N\OC/C=C/Cl)[C@H]1C(=O)[CH-][C@H](C2CCOCC2)CC1=O,CC/C(=N\OC/C=C/Cl)[C-]1C(=O)CC(C2CCOCC2)CC1=O	mol2752	CC/C(=N\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O
4.35	Caine	0	-1	CCO/N=C(\CC)[C@H]1C(=O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O	CCO/N=C(\CC)[C@H]1C(=O)[CH-][C@@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)[C-]1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O	mol2753	CCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
4.98	Caine	0	-1	CCO/N=C(\CC)[C@H]1C(=O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O	CCO/N=C(\CC)[C@H]1C(=O)[CH-][C@@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)[C-]1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O	mol2753	CCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
4.82	Caine	0	-1	CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C@H]1C(=O)C[C@@H]([C@H]2CCCSC2)CC1=O	CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C@H]1C(=O)[CH-][C@@H]([C@H]2CCCSC2)CC1=O,CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C-]1C(=O)CC([C@H]2CCCSC2)CC1=O	mol2754	CCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O
5.91	Caine	0	-1	CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C@H]1C(=O)C[C@@H]([C@H]2CCCSC2)CC1=O	CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C@H]1C(=O)[CH-][C@@H]([C@H]2CCCSC2)CC1=O,CCC/C(=N\OC[C@@H](C)Oc1ccc(Cl)cc1)[C-]1C(=O)CC([C@H]2CCCSC2)CC1=O	mol2754	CCC/C(=N\OCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O
3.35	Caine	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.3	OCHEM	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
7.68	OCHEM	-1	-2	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
9.69	OCHEM	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
9.5	OCHEM	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
8.5	QSARToolbox	-2	-3	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.29999995231628	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.55999994277954	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
9.6899995803833	QSARToolbox	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
10.8599996566772	QSARToolbox	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
7.67999982833862	QSARToolbox	-1	-2	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol2755	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
3.48	Caine	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@H]1C2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@H]1C2,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@H]1C2,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]1C2,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2	mol2756	Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2
3.25	Caine	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
3.285	OCHEM	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
7.435	OCHEM	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
9.3	OCHEM	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
7.44000005722046	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
3.29999995231628	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
3.3	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol2757	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
3.5	Caine	1	0	C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	C[C@H]1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	mol2758	C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
3.53	Caine	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	mol2759	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
7.32000017166138	QSARToolbox	0	-1	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	mol2759	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
3.26999998092651	QSARToolbox	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	mol2759	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
3.3	Caine	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
3.37	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
7.36	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
9.44	AttenGpKa training set	-2	-3	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	mol2760	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
6.35	Datawarrior	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
6.3499999	OCHEM	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
6.09999990463257	QSARToolbox	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
6.2	AttenGpKa training set	0	-1	Fc1ccc(S)cc1	Fc1ccc([S-])cc1	mol12332	Fc1ccc(S)cc1
4.4	Datawarrior	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
4.4000001	OCHEM	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
4.40000009536743	QSARToolbox	0	-1	O=C1OCC(O)=C1O	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	mol12333	O=C1OCC(O)=C1O
11.5	AttenGpKa training set	-1	-2	O=C1OCC([O-])=C1O,O=C1OCC(O)=C1[O-]	O=C1OCC([O-])=C1[O-]	mol12333	O=C1OCC(O)=C1O
9.6	Datawarrior	0	-1	C[C@H]1CCC(=O)C1=O	C[C-]1CCC(=O)C1=O,C[C@H]1C[CH-]C(=O)C1=O	mol12334	CC1CCC(=O)C1=O
9.6000004	OCHEM	0	-1	C[C@H]1CCC(=O)C1=O	C[C-]1CCC(=O)C1=O,C[C@H]1C[CH-]C(=O)C1=O	mol12334	CC1CCC(=O)C1=O
9.11	Datawarrior	0	-1	CC1=C(O)C(O)=CC1	CC1=C(O)C([O-])=CC1,Cc1[cH-]cc(O)c1O,CC1=C([O-])C(O)=CC1	mol12335	CC1=C(O)C(O)=CC1
9.1099997	OCHEM	0	-1	CC1=C(O)C(O)=CC1	CC1=C(O)C([O-])=CC1,Cc1[cH-]cc(O)c1O,CC1=C([O-])C(O)=CC1	mol12335	CC1=C(O)C(O)=CC1
9.10999965667725	QSARToolbox	0	-1	CC1=C(O)C(O)=CC1	CC1=C(O)C([O-])=CC1,Cc1[cH-]cc(O)c1O,CC1=C([O-])C(O)=CC1	mol12335	CC1=C(O)C(O)=CC1
10.3	Datawarrior	0	-1	O=C1CCCCC1=O	O=C1[CH-]CCCC1=O	mol9549	O=C1CCCCC1=O
10.3000001907349	QSARToolbox	0	-1	O=C1CCCCC1=O	O=C1[CH-]CCCC1=O	mol9549	O=C1CCCCC1=O
4.99	Datawarrior	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
4.91	OCHEM	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
4.9899998	OCHEM	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
4.98999977111816	QSARToolbox	0	-1	O=C(O)C1CCCC1	O=C([O-])C1CCCC1	mol12336	O=C(O)C1CCCC1
3.51	Datawarrior	0	-1	O=C(O)[C@@H]1CC1(Cl)Cl	O=C([O-])[C@@H]1CC1(Cl)Cl	mol12337	O=C(O)C1CC1(Cl)Cl
3.50999999046326	QSARToolbox	0	-1	O=C(O)[C@@H]1CC1(Cl)Cl	O=C([O-])[C@@H]1CC1(Cl)Cl	mol12337	O=C(O)C1CC1(Cl)Cl
3.57	Datawarrior	0	-1	O=C(O)[C@H]1CC1(Br)Br	O=C([O-])[C@H]1CC1(Br)Br	mol12338	O=C(O)C1CC1(Br)Br
3.5699999	OCHEM	0	-1	O=C(O)[C@H]1CC1(Br)Br	O=C([O-])[C@H]1CC1(Br)Br	mol12338	O=C(O)C1CC1(Br)Br
3.5699999332428	QSARToolbox	0	-1	O=C(O)[C@H]1CC1(Br)Br	O=C([O-])[C@H]1CC1(Br)Br	mol12338	O=C(O)C1CC1(Br)Br
7.05	Datawarrior	0	-1	O=C1CC[C@@H](Cl)C1=O	O=C1[CH-]C[C@@H](Cl)C1=O,O=C1CC[C-](Cl)C1=O	mol12339	O=C1CCC(Cl)C1=O
7.0500002	OCHEM	0	-1	O=C1CC[C@@H](Cl)C1=O	O=C1[CH-]C[C@@H](Cl)C1=O,O=C1CC[C-](Cl)C1=O	mol12339	O=C1CCC(Cl)C1=O
4.03	Datawarrior	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.1	OCHEM	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.0300002	OCHEM	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
3.92000007629395	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)c1ccsc1	O=C([O-])c1ccsc1	mol12340	O=C(O)c1ccsc1
2.73	Datawarrior	0	-1	O=P1(O)CCCCC1	O=P1([O-])CCCCC1	mol12341	O=P1(O)CCCCC1
2.73000001907349	QSARToolbox	0	-1	O=P1(O)CCCCC1	O=P1([O-])CCCCC1	mol12341	O=P1(O)CCCCC1
4.34	Datawarrior	0	-1	O=C1CSCC(=O)C1	O=C1[CH-]C(=O)CSC1,O=C1[CH-]SCC(=O)C1	mol12342	O=C1CSCC(=O)C1
4.3400002	OCHEM	0	-1	O=C1CSCC(=O)C1	O=C1[CH-]C(=O)CSC1,O=C1[CH-]SCC(=O)C1	mol12342	O=C1CSCC(=O)C1
4.25	AttenGpKa training set	0	-1	O=C1CSCC(=O)C1	O=C1[CH-]C(=O)CSC1,O=C1[CH-]SCC(=O)C1	mol12342	O=C1CSCC(=O)C1
8.48	Datawarrior	0	-1	O=C1CCC(=O)C1=O	O=C1[CH-]CC(=O)C1=O	mol12345	O=C1CCC(=O)C1=O
8.4799995	OCHEM	0	-1	O=C1CCC(=O)C1=O	O=C1[CH-]CC(=O)C1=O	mol12345	O=C1CCC(=O)C1=O
4.8	Datawarrior	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
12.9	Datawarrior	-1	-2	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	O=C1CCC([O-])=C1[O-]	mol12346	O=C1CCC(O)=C1O
4.8000002	OCHEM	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
4.80000019073486	QSARToolbox	0	-1	O=C1CCC(O)=C1O	O=C1CCC(O)=C1[O-],O=C1CCC([O-])=C1O	mol12346	O=C1CCC(O)=C1O
3.88	Datawarrior	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
3.8800001	OCHEM	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
3.8199999332428	QSARToolbox	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
3.89	AttenGpKa training set	0	-1	O=C(O)C1(O)CCC1	O=C([O-])C1(O)CCC1	mol12348	O=C(O)C1(O)CCC1
4.76	Datawarrior	0	-1	CO[C@H]1C[C@H]1C(=O)O	CO[C@H]1C[C@H]1C(=O)[O-]	mol12350	CO[C@H]1C[C@H]1C(=O)O
4.76000022888184	QSARToolbox	0	-1	CO[C@H]1C[C@H]1C(=O)O	CO[C@H]1C[C@H]1C(=O)[O-]	mol12350	CO[C@H]1C[C@H]1C(=O)O
4.47	Datawarrior	0	-1	CO[C@H]1C[C@@H]1C(=O)O	CO[C@H]1C[C@@H]1C(=O)[O-]	mol12351	CO[C@H]1C[C@@H]1C(=O)O
2.13	Datawarrior	0	-1	O=C1COC(=O)[C@@H]1Cl	O=C1[CH-]OC(=O)[C@@H]1Cl,O=C1COC(=O)[C-]1Cl	mol12352	O=C1COC(=O)C1Cl
2.1300001	OCHEM	0	-1	O=C1COC(=O)[C@@H]1Cl	O=C1[CH-]OC(=O)[C@@H]1Cl,O=C1COC(=O)[C-]1Cl	mol12352	O=C1COC(=O)C1Cl
2.31	Datawarrior	0	-1	O=C1COC(=O)[C@H]1I	O=C1[CH-]OC(=O)[C@H]1I,O=C1COC(=O)[C-]1I	mol12353	O=C1COC(=O)C1I
2.3099999	OCHEM	0	-1	O=C1COC(=O)[C@H]1I	O=C1[CH-]OC(=O)[C@H]1I,O=C1COC(=O)[C-]1I	mol12353	O=C1COC(=O)C1I
2.23	Datawarrior	0	-1	O=C1COC(=O)[C@H]1Br	O=C1COC(=O)[C-]1Br,O=C1[CH-]OC(=O)[C@H]1Br	mol12354	O=C1COC(=O)C1Br
5.61	Datawarrior	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.6100001	OCHEM	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.6100001335144	QSARToolbox	0	-1	CCCc1nnn[nH]1	CCCc1nnn[n-]1	mol12355	CCCc1nnn[nH]1
5.55	Datawarrior	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.5500002	OCHEM	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.55000019073486	QSARToolbox	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.53	AttenGpKa training set	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
7.97	Datawarrior	0	-1	Cc1[nH+]nc([S-])n1N,Cc1nnc([S-])n1[NH3+],Cc1nnc(S)n1N	Cc1nnc([S-])n1N,Cc1nnc(S)n1[NH-]	mol12357	Cc1nnc(S)n1N
7.9699998	OCHEM	0	-1	Cc1[nH+]nc([S-])n1N,Cc1nnc([S-])n1[NH3+],Cc1nnc(S)n1N	Cc1nnc([S-])n1N,Cc1nnc(S)n1[NH-]	mol12357	Cc1nnc(S)n1N
7.96999979019165	QSARToolbox	0	-1	Cc1[nH+]nc([S-])n1N,Cc1nnc([S-])n1[NH3+],Cc1nnc(S)n1N	Cc1nnc([S-])n1N,Cc1nnc(S)n1[NH-]	mol12357	Cc1nnc(S)n1N
3.27	Datawarrior	1	0	CSc1nc([NH3+])n[nH]1,CSc1[nH]nc(N)[nH+]1,CSc1nc(N)[nH+][nH]1	CSc1nc(N)n[nH]1	mol12358	CSc1nc(N)n[nH]1
3.26999998092651	QSARToolbox	1	0	CSc1nc([NH3+])n[nH]1,CSc1[nH]nc(N)[nH+]1,CSc1nc(N)[nH+][nH]1	CSc1nc(N)n[nH]1	mol12358	CSc1nc(N)n[nH]1
9.84	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.35	Datawarrior	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
6.07	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
9.8	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	N[C@@H]1CCCC[C@@H]1[NH3+]	mol3294	N[C@@H]1CCCC[C@@H]1N
9.75	Datawarrior	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol12359	N[C@H]1CCCC[C@@H]1N
6.71	Datawarrior	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol12359	N[C@H]1CCCC[C@@H]1N
9.69999980926514	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol12359	N[C@H]1CCCC[C@@H]1N
2.24	Datawarrior	1	0	Cc1ncc[nH+]c1C	Cc1nccnc1C	mol12360	Cc1nccnc1C
-4.17	Datawarrior	2	1	Cc1[nH+]cc[nH+]c1C	Cc1ncc[nH+]c1C	mol12360	Cc1nccnc1C
9.98	Datawarrior	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol12361	C[C@H]1CN[C@@H](C)CN1
5.23	Datawarrior	2	1	C[C@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@H]1C[NH2+][C@@H](C)CN1	mol12361	C[C@H]1CN[C@@H](C)CN1
9.05	Datawarrior	1	0	CN[C@@]1(C)C[C@@H]1[NH2+]C,CN[C@H]1C[C@]1(C)[NH2+]C	CN[C@H]1C[C@]1(C)NC	mol12362	CN[C@H]1C[C@]1(C)NC
5.52	Datawarrior	2	1	C[NH2+][C@H]1C[C@]1(C)[NH2+]C	CN[C@@]1(C)C[C@@H]1[NH2+]C,CN[C@H]1C[C@]1(C)[NH2+]C	mol12362	CN[C@H]1C[C@]1(C)NC
3.58	Datawarrior	1	0	Cc1c[nH+]n(C)c1C	Cc1cnn(C)c1C	mol12363	Cc1cnn(C)c1C
3.5799999	OCHEM	1	0	Cc1c[nH+]n(C)c1C	Cc1cnn(C)c1C	mol12363	Cc1cnn(C)c1C
3.57999992370605	QSARToolbox	1	0	Cc1c[nH+]n(C)c1C	Cc1cnn(C)c1C	mol12363	Cc1cnn(C)c1C
5.7	Datawarrior	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
5.6999998	OCHEM	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
5.69999980926514	QSARToolbox	1	0	CN1CC=CC[NH+]1C	CN1CC=CCN1C	mol12364	CN1CC=CCN1C
6.66	Datawarrior	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
6.6599998	OCHEM	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
6.65999984741211	QSARToolbox	1	0	CN1CCCC[NH+]1C	CN1CCCCN1C	mol12365	CN1CCCCN1C
3.56	Datawarrior	1	0	Cc1cn(C)[nH+]c1C	Cc1cn(C)nc1C	mol12366	Cc1cn(C)nc1C
3.5599999	OCHEM	1	0	Cc1cn(C)[nH+]c1C	Cc1cn(C)nc1C	mol12366	Cc1cn(C)nc1C
3.55999994277954	QSARToolbox	1	0	Cc1cn(C)[nH+]c1C	Cc1cn(C)nc1C	mol12366	Cc1cn(C)nc1C
6.41	Datawarrior	1	0	C[NH2+]c1cccnc1,CNc1ccc[nH+]c1	CNc1cccnc1	mol12367	CNc1cccnc1
-2.17	Datawarrior	2	1	C[NH2+]c1ccc[nH+]c1	C[NH2+]c1cccnc1,CNc1ccc[nH+]c1	mol12367	CNc1cccnc1
6.4099998	OCHEM	1	0	C[NH2+]c1cccnc1,CNc1ccc[nH+]c1	CNc1cccnc1	mol12367	CNc1cccnc1
9.03	Datawarrior	2	1	C[NH2+][C@H]1C(C)[C@@H]1[NH2+]C	CN[C@H]1C(C)[C@@H]1[NH2+]C	mol12368	CN[C@H]1C(C)[C@@H]1NC
5.68	Datawarrior	2	1	C[NH2+][C@H]1C(C)[C@@H]1[NH2+]C	CN[C@H]1C(C)[C@@H]1[NH2+]C	mol12368	CN[C@H]1C(C)[C@@H]1NC
2.7	Datawarrior	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
2.4	OCHEM	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
2.70000004768372	QSARToolbox	1	0	Cc1cc(C)[nH+]cn1	Cc1cc(C)ncn1	mol4174	Cc1cc(C)ncn1
7.13	Datawarrior	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
7.1300001	OCHEM	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
7.13000011444092	QSARToolbox	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
6.40000009536743	QSARToolbox	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
7.85	AttenGpKa training set	1	0	CNc1cccc[nH+]1,C[NH2+]c1ccccn1	CNc1ccccn1	mol12370	CNc1ccccn1
12.7	Datawarrior	0	-1	CC1=NCCCCN1	CC1=NCCCC[N-]1	mol12371	CC1=NCCCCN1
8.5	Datawarrior	1	0	CCc1[nH]cc(C)[nH+]1	CCc1nc(C)c[nH]1	mol12372	CCc1nc(C)c[nH]1
8.68	AttenGpKa training set	1	0	CCc1[nH]cc(C)[nH+]1	CCc1nc(C)c[nH]1	mol12372	CCc1nc(C)c[nH]1
8.02	Datawarrior	1	0	CCCc1[nH]cc[nH+]1	CCCc1ncc[nH]1	mol12373	CCCc1ncc[nH]1
8.0200005	OCHEM	1	0	CCCc1[nH]cc[nH+]1	CCCc1ncc[nH]1	mol12373	CCCc1ncc[nH]1
8.02000045776367	QSARToolbox	1	0	CCCc1[nH]cc[nH+]1	CCCc1ncc[nH]1	mol12373	CCCc1ncc[nH]1
8.09	Datawarrior	1	0	CCn1cc[nH+]c1C	CCn1ccnc1C	mol12374	CCn1ccnc1C
8.0900002	OCHEM	1	0	CCn1cc[nH+]c1C	CCn1ccnc1C	mol12374	CCn1ccnc1C
8.09000015258789	QSARToolbox	1	0	CCn1cc[nH+]c1C	CCn1ccnc1C	mol12374	CCn1ccnc1C
8.3	Datawarrior	1	0	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	NCc1ccncc1	mol12375	NCc1ccncc1
4.05	Datawarrior	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
4.39	Organic Oxygen Acids and Nitrogen Bases	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
8.3000002	OCHEM	1	0	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	NCc1ccncc1	mol12375	NCc1ccncc1
4.05000019073486	QSARToolbox	2	1	[NH3+]Cc1cc[nH+]cc1	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	mol12375	NCc1ccncc1
8.96	AttenGpKa training set	1	0	[NH3+]Cc1ccncc1,NCc1cc[nH+]cc1	NCc1ccncc1	mol12375	NCc1ccncc1
9.86	Datawarrior	1	0	C[C@@H]1CNC[C@H](C)[NH2+]1,C[C@@H]1C[NH2+]C[C@H](C)N1	C[C@@H]1CNC[C@H](C)N1	mol12376	C[C@@H]1CNC[C@H](C)N1
5.4	Datawarrior	2	1	C[C@@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@@H]1CNC[C@H](C)[NH2+]1,C[C@@H]1C[NH2+]C[C@H](C)N1	mol12376	C[C@@H]1CNC[C@H](C)N1
4.1399998664856	QSARToolbox	2	1	C[C@@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@@H]1CNC[C@H](C)[NH2+]1,C[C@@H]1C[NH2+]C[C@H](C)N1	mol12376	C[C@@H]1CNC[C@H](C)N1
8.33	Datawarrior	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
3.71	Datawarrior	2	1	[NH3+]Cc1ccc[nH+]c1	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	mol3615	NCc1cccnc1
5.96	Organic Oxygen Acids and Nitrogen Bases	2	1	[NH3+]Cc1ccc[nH+]c1	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	mol3615	NCc1cccnc1
8.3299999	OCHEM	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
8.04	OCHEM	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
8.63	AttenGpKa training set	1	0	[NH3+]Cc1cccnc1,NCc1ccc[nH+]c1	NCc1cccnc1	mol3615	NCc1cccnc1
9.44	Datawarrior	1	0	Cc1cc([NH3+])ccn1,Cc1cc(N)cc[nH+]1	Cc1cc(N)ccn1	mol12377	Cc1cc(N)ccn1
9.4399996	OCHEM	1	0	Cc1cc([NH3+])ccn1,Cc1cc(N)cc[nH+]1	Cc1cc(N)ccn1	mol12377	Cc1cc(N)ccn1
9.4399995803833	QSARToolbox	1	0	Cc1cc([NH3+])ccn1,Cc1cc(N)cc[nH+]1	Cc1cc(N)ccn1	mol12377	Cc1cc(N)ccn1
11.19	Datawarrior	-1	-2	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	[S-]c1ccnc([S-])n1	mol12379	Sc1ccnc(S)n1
6.46	Datawarrior	0	-1	[S-]c1cc[nH+]c(S)n1,Sc1ccnc(S)n1	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	mol12379	Sc1ccnc(S)n1
11.1899995803833	QSARToolbox	-1	-2	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	[S-]c1ccnc([S-])n1	mol12379	Sc1ccnc(S)n1
6.46000003814697	QSARToolbox	0	-1	[S-]c1cc[nH+]c(S)n1,Sc1ccnc(S)n1	[S-]c1nccc(S)n1,[S-]c1ccnc(S)n1	mol12379	Sc1ccnc(S)n1
4.77	Datawarrior	1	0	Nc1cc[nH+]cc1F,[NH3+]c1ccncc1F	Nc1ccncc1F	mol12380	Nc1ccncc1F
8.88	Datawarrior	0	-1	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	Cn1ccnc1C[S-]	mol12381	Cn1ccnc1CS
6.31	Datawarrior	1	0	Cn1cc[nH+]c1CS	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	mol12381	Cn1ccnc1CS
8.8800001	OCHEM	0	-1	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	Cn1ccnc1C[S-]	mol12381	Cn1ccnc1CS
6.3099999	OCHEM	1	0	Cn1cc[nH+]c1CS	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	mol12381	Cn1ccnc1CS
6.30999994277954	QSARToolbox	1	0	Cn1cc[nH+]c1CS	Cn1cc[nH+]c1C[S-],Cn1ccnc1CS	mol12381	Cn1ccnc1CS
9.0	Datawarrior	0	-1	N[C@H]1CC(=O)NC1=O	N[C@H]1CC(=O)[N-]C1=O	mol3870	NC1CC(=O)NC1=O
5.9	Datawarrior	1	0	[NH3+][C@H]1CC(=O)NC1=O	N[C@H]1CC(=O)NC1=O	mol3870	NC1CC(=O)NC1=O
5.9000001	OCHEM	1	0	[NH3+][C@H]1CC(=O)NC1=O	N[C@H]1CC(=O)NC1=O	mol3870	NC1CC(=O)NC1=O
11.85	Datawarrior	0	-1	CC(=O)c1cc[nH]n1	CC(=O)c1cc[n-]n1	mol12383	CC(=O)c1cc[nH]n1
9.5	Datawarrior	0	-1	Nc1[nH+]cccc1[O-],[NH3+]c1ncccc1[O-],Nc1ncccc1O	Nc1ncccc1[O-]	mol12384	Nc1ncccc1O
3.16	Datawarrior	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
3.1600001	OCHEM	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
3.16000008583069	QSARToolbox	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
2.94	AttenGpKa training set	1	0	CC(=O)n1ccc[nH+]1	CC(=O)n1cccn1	mol12385	CC(=O)n1cccn1
7.98	Datawarrior	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.96999979019165	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.67999982833862	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.98000001907349	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.92999982833862	QSARToolbox	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
7.89	AttenGpKa training set	1	0	O=CN1CC[NH2+]CC1	O=CN1CCNCC1	mol12386	O=CN1CCNCC1
3.61	Datawarrior	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.6099999	OCHEM	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.53999996185303	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.69000005722046	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
3.65000009536743	QSARToolbox	1	0	[NH3+]c1cc[n+]([O-])cc1,Nc1cc[n+](O)cc1	Nc1cc[n+]([O-])cc1	mol3823	Nc1cc[n+]([O-])cc1
1.74	Datawarrior	1	0	C[n+]1cc([O-])cc[nH+]1,C[n+]1cc(O)ccn1	C[n+]1cc([O-])ccn1	mol12387	C[n+]1cc(O)ccn1
2.1	Datawarrior	1	0	N[n+]1ccccc1O,[NH3+][n+]1ccccc1[O-]	N[n+]1ccccc1[O-],[NH-][n+]1ccccc1O	mol12388	N[n+]1ccccc1O
2.0999999	OCHEM	1	0	N[n+]1ccccc1O,[NH3+][n+]1ccccc1[O-]	N[n+]1ccccc1[O-],[NH-][n+]1ccccc1O	mol12388	N[n+]1ccccc1O
-0.04	Datawarrior	1	0	C[n+]1cc[nH+]cc1[O-],C[n+]1ccncc1O	C[n+]1ccncc1[O-]	mol12389	C[n+]1ccncc1O
-0.039999999	OCHEM	1	0	C[n+]1cc[nH+]cc1[O-],C[n+]1ccncc1O	C[n+]1ccncc1[O-]	mol12389	C[n+]1ccncc1O
1.91	Datawarrior	1	0	C[n+]1ccc(O)nc1	C[n+]1ccc([O-])nc1	mol12390	C[n+]1ccc(O)nc1
1.8	AttenGpKa training set	1	0	C[n+]1ccc(O)nc1	C[n+]1ccc([O-])nc1	mol12390	C[n+]1ccc(O)nc1
2.67	Datawarrior	1	0	Nc1cccc[n+]1O,[NH3+]c1cccc[n+]1[O-]	Nc1cccc[n+]1[O-]	mol12391	Nc1cccc[n+]1O
2.6700001	OCHEM	1	0	Nc1cccc[n+]1O,[NH3+]c1cccc[n+]1[O-]	Nc1cccc[n+]1[O-]	mol12391	Nc1cccc[n+]1O
4.98	Datawarrior	1	0	COc1cnc([NH3+])s1,COc1c[nH+]c(N)s1	COc1cnc(N)s1	mol12392	COc1cnc(N)s1
4.98000001907349	QSARToolbox	1	0	COc1cnc([NH3+])s1,COc1c[nH+]c(N)s1	COc1cnc(N)s1	mol12392	COc1cnc(N)s1
9.38	Datawarrior	1	0	C[C@H]1CCCCC1=[NH2+]	C[C@H]1CCCCC1=N	mol12393	CC1CCCCC1=N
9.3800001	OCHEM	1	0	C[C@H]1CCCCC1=[NH2+]	C[C@H]1CCCCC1=N	mol12393	CC1CCCCC1=N
10.6	Datawarrior	1	0	C[C@@H]1CCCC[C@@H]1[NH3+]	C[C@@H]1CCCC[C@@H]1N	mol2055	C[C@@H]1CCCC[C@@H]1N
10.5	OCHEM	1	0	C[C@@H]1CCCC[C@@H]1[NH3+]	C[C@@H]1CCCC[C@@H]1N	mol2055	C[C@@H]1CCCC[C@@H]1N
10.62	Datawarrior	1	0	C[C@H]1CCCC[C@@H]1[NH3+]	C[C@H]1CCCC[C@@H]1N	mol12394	C[C@H]1CCCC[C@@H]1N
10.78	Datawarrior	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
11.1	OCHEM	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
10.7799997329712	QSARToolbox	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
11.2	AttenGpKa training set	1	0	C1CCC[NH2+]CCC1	C1CCCNCCC1	mol1747	C1CCCNCCC1
11.22	Datawarrior	1	0	CC(C)[NH+]1CCCC1	CC(C)N1CCCC1	mol12396	CC(C)N1CCCC1
10.26	Datawarrior	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol12397	CC1CCCCN1C
10.22	OCHEM	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol12397	CC1CCCCN1C
10.845	AttenGpKa training set	1	0	C[C@@H]1CCCC[NH+]1C	C[C@@H]1CCCCN1C	mol12397	CC1CCCCN1C
4.87	Datawarrior	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
4.8699999	OCHEM	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
4.86999988555908	QSARToolbox	1	0	C=Cc1ccc[nH+]c1	C=Cc1cccnc1	mol12398	C=Cc1cccnc1
9.78	Datawarrior	1	0	CC[C@@H]1CCC[NH+]1C	CC[C@@H]1CCCN1C	mol3884	CCC1CCCN1C
9.7799997	OCHEM	1	0	CC[C@@H]1CCC[NH+]1C	CC[C@@H]1CCCN1C	mol3884	CCC1CCCN1C
9.8	OCHEM	1	0	CC[C@@H]1CCC[NH+]1C	CC[C@@H]1CCCN1C	mol3884	CCC1CCCN1C
2.97	Datawarrior	0	-1	S=C(S)N1CCCC1	S=C([S-])N1CCCC1	mol9441	S=C(S)N1CCCC1
3.56	AttenGpKa training set	0	-1	S=C(S)N1CCCC1	S=C([S-])N1CCCC1	mol9441	S=C(S)N1CCCC1
2.27	Datawarrior	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
2.26999998092651	QSARToolbox	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
-1.42	Datawarrior	1	0	C[n+]1ccccc1S	C[n+]1ccccc1[S-]	mol12400	C[n+]1ccccc1S
-1.62	AttenGpKa training set	1	0	C[n+]1ccccc1S	C[n+]1ccccc1[S-]	mol12400	C[n+]1ccccc1S
11.43	Datawarrior	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
11.3999996185303	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
10.539999961853	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
11.4300003051758	QSARToolbox	0	-1	O=C1CCCC(=O)N1	O=C1CCCC(=O)[N-]1	mol12401	O=C1CCCC(=O)N1
10.82	Datawarrior	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
10.8199996948242	QSARToolbox	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
10.85	AttenGpKa training set	0	-1	O/N=C\c1ccco1	[O-]/N=C\c1ccco1	mol12402	O/N=C\c1ccco1
10.85	Datawarrior	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
10.8500003814697	QSARToolbox	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
10.99	AttenGpKa training set	0	-1	O/N=C/c1ccco1	[O-]/N=C/c1ccco1	mol12403	O/N=C/c1ccco1
6.4	Datawarrior	0	-1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	[O-]c1ccc[n+]([O-])c1	mol12404	[O-][n+]1cccc(O)c1
6.4000001	OCHEM	0	-1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	[O-]c1ccc[n+]([O-])c1	mol12404	[O-][n+]1cccc(O)c1
6.416666667	AttenGpKa training set	0	-1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	[O-]c1ccc[n+]([O-])c1	mol12404	[O-][n+]1cccc(O)c1
9.6	Datawarrior	0	-1	O=c1cc[nH]cc1O	O=c1cc[nH]cc1[O-],O=c1cc[n-]cc1O	mol12405	O=c1cc[nH]cc1O
3.6	Datawarrior	1	0	Oc1c[nH]ccc1=[OH+]	O=c1cc[nH]cc1O	mol12405	O=c1cc[nH]cc1O
3.5999999	OCHEM	1	0	Oc1c[nH]ccc1=[OH+]	O=c1cc[nH]cc1O	mol12405	O=c1cc[nH]cc1O
1.99	Datawarrior	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.94	Datawarrior	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.61	Datawarrior	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.56	Datawarrior	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.965	OCHEM	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.585	OCHEM	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.99000000953674	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.95000004768372	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.6199998855591	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.97000002861023	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.1499996185303	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.72	Datawarrior	0	-1	O=C([O-])[C@@H]1CC[NH2+]C1,O=C(O)[C@@H]1CCNC1	O=C([O-])[C@@H]1CCNC1	mol11705	O=C(O)C1CCNC1
3.38	Datawarrior	1	0	O=C(O)[C@@H]1CC[NH2+]C1	O=C([O-])[C@@H]1CC[NH2+]C1,O=C(O)[C@@H]1CCNC1	mol11705	O=C(O)C1CCNC1
3.3800001	OCHEM	1	0	O=C(O)[C@@H]1CC[NH2+]C1	O=C([O-])[C@@H]1CC[NH2+]C1,O=C(O)[C@@H]1CCNC1	mol11705	O=C(O)C1CCNC1
-0.71	Datawarrior	1	0	Oc1cccc[n+]1O	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	mol12407	Oc1cccc[n+]1O
-0.85	AttenGpKa training set	1	0	Oc1cccc[n+]1O	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	mol12407	Oc1cccc[n+]1O
3.25	Datawarrior	1	0	""	O=[N+]([O-])C1=CC=CC1	mol12408	O=[N+](O)C1=CC=CC1
2.4	Datawarrior	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol12409	Oc1cc[n+](O)cc1
2.4000001	OCHEM	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol12409	Oc1cc[n+](O)cc1
2.405	AttenGpKa training set	1	0	Oc1cc[n+](O)cc1	[O-][n+]1ccc(O)cc1,[O-]c1cc[n+](O)cc1	mol12409	Oc1cc[n+](O)cc1
6.65	Datawarrior	0	-1	O=C1C[C@@H](S)C(=O)N1	O=C1C[C@@H]([S-])C(=O)N1	mol12410	O=C1CC(S)C(=O)N1
6.6500001	OCHEM	0	-1	O=C1C[C@@H](S)C(=O)N1	O=C1C[C@@H]([S-])C(=O)N1	mol12410	O=C1CC(S)C(=O)N1
6.7	AttenGpKa training set	0	-1	O=C1C[C@@H](S)C(=O)N1	O=C1C[C@@H]([S-])C(=O)N1	mol12410	O=C1CC(S)C(=O)N1
2.99	Datawarrior	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
3.1800000667572	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.993333333	AttenGpKa training set	0	-1	O=C(O)c1cncs1,O=C([O-])c1c[nH+]cs1	O=C([O-])c1cncs1	mol12411	O=C(O)c1cncs1
2.9	Datawarrior	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.64	Datawarrior	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.6400001	OCHEM	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
2.9000001	OCHEM	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.48000001907349	QSARToolbox	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
3.80999994277954	QSARToolbox	0	-1	O=C([O-])c1csc[nH+]1,O=C(O)c1cscn1	O=C([O-])c1cscn1	mol12412	O=C(O)c1cscn1
2.57	Datawarrior	0	-1	O=C([O-])c1[nH+]ccs1,O=C(O)c1nccs1	O=C([O-])c1nccs1	mol12413	O=C(O)c1nccs1
2.5699999	OCHEM	0	-1	O=C([O-])c1[nH+]ccs1,O=C(O)c1nccs1	O=C([O-])c1nccs1	mol12413	O=C(O)c1nccs1
9.35	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@@H]1O	N[C@H]1CCCC[C@@H]1O	mol12414	N[C@H]1CCCC[C@@H]1O
10.1	Datawarrior	1	0	[NH3+][C@H]1CCC[C@H](O)C1	N[C@H]1CCC[C@H](O)C1	mol12415	N[C@H]1CCC[C@H](O)C1
10.05	Datawarrior	1	0	[NH3+][C@@H]1CCC[C@H](O)C1	N[C@@H]1CCC[C@H](O)C1	mol12416	N[C@@H]1CCC[C@H](O)C1
3.73	Datawarrior	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
3.8	Organic Oxygen Acids and Nitrogen Bases	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
3.749	OCHEM	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
3.71	AttenGpKa training set	1	0	O=Cc1ccc[nH+]c1	O=Cc1cccnc1	mol3710	O=Cc1cccnc1
3.86	Datawarrior	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
3.8	Organic Oxygen Acids and Nitrogen Bases	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
3.84	OCHEM	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
3.8599999	OCHEM	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
3.78	OCHEM	1	0	O=Cc1cccc[nH+]1	O=Cc1ccccn1	mol3709	O=Cc1ccccn1
4.63	Datawarrior	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.77	Organic Oxygen Acids and Nitrogen Bases	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.74	OCHEM	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.6300001	OCHEM	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.65	OCHEM	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.52	AttenGpKa training set	1	0	O=Cc1cc[nH+]cc1	O=Cc1ccncc1	mol3711	O=Cc1ccncc1
4.96	Datawarrior	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1	mol12417	C[n+]1cccc(O)c1
4.96000003814697	QSARToolbox	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1	mol12417	C[n+]1cccc(O)c1
0.32	Datawarrior	1	0	C[n+]1ccccc1O	C[n+]1ccccc1[O-]	mol12418	C[n+]1ccccc1O
0.31999999	OCHEM	1	0	C[n+]1ccccc1O	C[n+]1ccccc1[O-]	mol12418	C[n+]1ccccc1O
1.08	Datawarrior	1	0	Cc1ccc[n+](O)c1	Cc1ccc[n+]([O-])c1	mol12419	Cc1ccc[n+](O)c1
1.0	AttenGpKa training set	1	0	Cc1ccc[n+](O)c1	Cc1ccc[n+]([O-])c1	mol12419	Cc1ccc[n+](O)c1
1.29	Datawarrior	1	0	Cc1cc[n+](O)cc1	Cc1cc[n+]([O-])cc1	mol12420	Cc1cc[n+](O)cc1
10.25	Datawarrior	0	-1	C=C[C@@H]1CNC(=S)O1	C=C[C@@H]1C[N-]C(=S)O1	mol12421	C=CC1CNC(=S)O1
7.76	Datawarrior	0	-1	O=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[n-]1	mol6399	O=c1cccc(Cl)[nH]1
7.7600002	OCHEM	0	-1	O=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[n-]1	mol6399	O=c1cccc(Cl)[nH]1
7.84	AttenGpKa training set	0	-1	O=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[n-]1	mol6399	O=c1cccc(Cl)[nH]1
-3.9	AttenGpKa training set	1	0	[OH+]=c1cccc(Cl)[nH]1	O=c1cccc(Cl)[nH]1	mol6399	O=c1cccc(Cl)[nH]1
9.4	Datawarrior	0	-1	Oc1ccncc1Br,[O-]c1cc[nH+]cc1Br	[O-]c1ccncc1Br	mol12422	Oc1ccncc1Br
9.3999996	OCHEM	0	-1	Oc1ccncc1Br,[O-]c1cc[nH+]cc1Br	[O-]c1ccncc1Br	mol12422	Oc1ccncc1Br
6.04	Datawarrior	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
6.09000015258789	QSARToolbox	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
5.595	AttenGpKa training set	0	-1	O=C1CCC(=O)N1O	O=C1CCC(=O)N1[O-]	mol9173	O=C1CCC(=O)N1O
3.39	Datawarrior	0	-1	O=C([O-])c1c[nH+]oc1,O=C(O)c1cnoc1	O=C([O-])c1cnoc1	mol12423	O=C(O)c1cnoc1
3.3900001	OCHEM	0	-1	O=C([O-])c1c[nH+]oc1,O=C(O)c1cnoc1	O=C([O-])c1cnoc1	mol12423	O=C(O)c1cnoc1
6.12	Datawarrior	0	-1	CCNc1nnn[nH]1	CCNc1nnn[n-]1	mol12424	CCNc1nnn[nH]1
6.1199999	OCHEM	0	-1	CCNc1nnn[nH]1	CCNc1nnn[n-]1	mol12424	CCNc1nnn[nH]1
6.11999988555908	QSARToolbox	0	-1	CCNc1nnn[nH]1	CCNc1nnn[n-]1	mol12424	CCNc1nnn[nH]1
5.92	Datawarrior	0	-1	CN(C)c1nnn[nH]1	CN(C)c1nnn[n-]1	mol12425	CN(C)c1nnn[nH]1
5.9200001	OCHEM	0	-1	CN(C)c1nnn[nH]1	CN(C)c1nnn[n-]1	mol12425	CN(C)c1nnn[nH]1
5.92000007629395	QSARToolbox	0	-1	CN(C)c1nnn[nH]1	CN(C)c1nnn[n-]1	mol12425	CN(C)c1nnn[nH]1
2.63	Datawarrior	1	0	C[C@@H](N)c1nn[nH+][nH]1,C[C@@H](N)c1[nH]nn[nH+]1,C[C@@H]([NH3+])c1nnn[nH]1,C[C@@H](N)c1n[nH+]n[nH]1	C[C@@H](N)c1nnn[nH]1	mol12427	CC(N)c1nnn[nH]1
8.77	Datawarrior	0	-1	C[C@@H](N)c1nnn[nH]1	C[C@@H](N)c1nnn[n-]1	mol12427	CC(N)c1nnn[nH]1
2.6300001	OCHEM	1	0	C[C@@H](N)c1nn[nH+][nH]1,C[C@@H](N)c1[nH]nn[nH+]1,C[C@@H]([NH3+])c1nnn[nH]1,C[C@@H](N)c1n[nH+]n[nH]1	C[C@@H](N)c1nnn[nH]1	mol12427	CC(N)c1nnn[nH]1
2.63000011444092	QSARToolbox	1	0	C[C@@H](N)c1nn[nH+][nH]1,C[C@@H](N)c1[nH]nn[nH+]1,C[C@@H]([NH3+])c1nnn[nH]1,C[C@@H](N)c1n[nH+]n[nH]1	C[C@@H](N)c1nnn[nH]1	mol12427	CC(N)c1nnn[nH]1
3.99	Datawarrior	1	0	[NH3+]CCc1nnn[nH]1,NCCc1nn[nH+][nH]1,NCCc1[nH]nn[nH+]1,NCCc1n[nH+]n[nH]1	NCCc1nnn[nH]1	mol12428	NCCc1nnn[nH]1
9.57999992370606	QSARToolbox	0	-1	NCCc1nnn[nH]1	NCCc1nnn[n-]1	mol12428	NCCc1nnn[nH]1
3.99000000953674	QSARToolbox	1	0	[NH3+]CCc1nnn[nH]1,NCCc1nn[nH+][nH]1,NCCc1[nH]nn[nH+]1,NCCc1n[nH+]n[nH]1	NCCc1nnn[nH]1	mol12428	NCCc1nnn[nH]1
2.36	Datawarrior	1	0	CCCn1c[nH+]cn1,CCCn1cnc[nH+]1	CCCn1cncn1	mol12429	CCCn1cncn1
2.3599999	OCHEM	1	0	CCCn1c[nH+]cn1,CCCn1cnc[nH+]1	CCCn1cncn1	mol12429	CCCn1cncn1
2.35999989509583	QSARToolbox	1	0	CCCn1c[nH+]cn1,CCCn1cnc[nH+]1	CCCn1cncn1	mol12429	CCCn1cncn1
6.5	Datawarrior	0	-1	Cc1n[nH+]c(C)n1[O-],Cc1nnc(C)n1O	Cc1nnc(C)n1[O-]	mol12430	Cc1nnc(C)n1O
13.4	Datawarrior	0	-1	Cn1cc(O)nc1N,Cn1cc([O-])nc1[NH3+]	Cn1cc([O-])nc1N	mol12431	Cn1cc(O)nc1N
4.9	Datawarrior	1	0	Cn1cc(O)nc1[NH3+],Cn1cc(O)[nH+]c1N	Cn1cc(O)nc1N,Cn1cc([O-])nc1[NH3+]	mol12431	Cn1cc(O)nc1N
4.9000001	OCHEM	1	0	Cn1cc(O)nc1[NH3+],Cn1cc(O)[nH+]c1N	Cn1cc(O)nc1N,Cn1cc([O-])nc1[NH3+]	mol12431	Cn1cc(O)nc1N
7.64	Datawarrior	0	-1	[O-]/N=C/c1cn[nH+]s1,O/N=C/c1cnns1,[O-]/N=C/c1c[nH+]ns1	[O-]/N=C/c1cnns1	mol12432	O/N=C/c1cnns1
10.62	Datawarrior	1	0	C[C@H]1C[C@@H]2CC[NH+]1C2	C[C@H]1C[C@@H]2CCN1C2	mol12434	C[C@H]1C[C@@H]2CCN1C2
11.74	Datawarrior	1	0	C1CC2CCC[NH+]2C1	C1CC2CCCN2C1	mol12435	C1CC2CCCN2C1
4.51	Datawarrior	0	-1	C/C=C\C=C/C(=O)O	C/C=C\C=C/C(=O)[O-]	mol12436	C/C=C\C=C/C(=O)O
4.51000022888184	QSARToolbox	0	-1	C/C=C\C=C/C(=O)O	C/C=C\C=C/C(=O)[O-]	mol12436	C/C=C\C=C/C(=O)O
4.53	Datawarrior	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.77	OCHEM	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.5	OCHEM	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.53000020980835	QSARToolbox	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.631666667	AttenGpKa training set	0	-1	C/C=C/C=C/C(=O)O	C/C=C/C=C/C(=O)[O-]	mol1931	C/C=C/C=C/C(=O)O
4.52	Datawarrior	0	-1	CC/C=C/CC(=O)O	CC/C=C/CC(=O)[O-]	mol12437	CC/C=C/CC(=O)O
4.72	OCHEM	0	-1	CC/C=C/CC(=O)O	CC/C=C/CC(=O)[O-]	mol12437	CC/C=C/CC(=O)O
4.72	Datawarrior	0	-1	C/C=C/CCC(=O)O	C/C=C/CCC(=O)[O-]	mol12438	C/C=C/CCC(=O)O
2.67	Datawarrior	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
2.67000007629395	QSARToolbox	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
2.66	AttenGpKa training set	0	-1	C/C=C/C#CC(=O)O	C/C=C/C#CC(=O)[O-]	mol12439	C/C=C/C#CC(=O)O
4.7	Datawarrior	0	-1	CC(C)/C=C/C(=O)O	CC(C)/C=C/C(=O)[O-]	mol12440	CC(C)/C=C/C(=O)O
4.6	Datawarrior	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
4.5999999	OCHEM	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
4.59999990463257	QSARToolbox	0	-1	CC(C)=CCC(=O)O	CC(C)=CCC(=O)[O-]	mol12441	CC(C)=CCC(=O)O
4.84	Datawarrior	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
4.8400002	OCHEM	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
4.84000015258789	QSARToolbox	0	-1	CC(C)CCC(=O)O	CC(C)CCC(=O)[O-]	mol12442	CC(C)CCC(=O)O
5.15	Datawarrior	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.14	Datawarrior	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.145	OCHEM	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.13	OCHEM	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.15000009536743	QSARToolbox	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.13000011444092	QSARToolbox	0	-1	CCC(C)=CC(=O)O	CCC(C)=CC(=O)[O-]	mol12443	CCC(C)=CC(=O)O
5.01	Datawarrior	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
5.0100002	OCHEM	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
4.79	OCHEM	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
5.01000022888184	QSARToolbox	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
5.0	QSARToolbox	0	-1	CC(C)(C)CC(=O)O	CC(C)(C)CC(=O)[O-]	mol1793	CC(C)(C)CC(=O)O
4.73	Datawarrior	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.71	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.75	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.92999982833862	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
4.71000003814697	QSARToolbox	0	-1	CCC(CC)C(=O)O	CCC(CC)C(=O)[O-]	mol2577	CCC(CC)C(=O)O
6.68	Datawarrior	0	-1	CC(C)C(=O)CC=O	C[C-](C)C(=O)CC=O,CC(C)C(=O)[CH-]C=O	mol12444	CC(C)C(=O)CC=O
6.6799998	OCHEM	0	-1	CC(C)C(=O)CC=O	C[C-](C)C(=O)CC=O,CC(C)C(=O)[CH-]C=O	mol12444	CC(C)C(=O)CC=O
6.67999982833862	QSARToolbox	0	-1	CC(C)C(=O)CC=O	C[C-](C)C(=O)CC=O,CC(C)C(=O)[CH-]C=O	mol12444	CC(C)C(=O)CC=O
2.82	Datawarrior	0	-1	CC(C)[C@@H](Br)C(=O)O	CC(C)[C@@H](Br)C(=O)[O-]	mol12445	CC(C)C(Br)C(=O)O
2.8199999	OCHEM	0	-1	CC(C)[C@@H](Br)C(=O)O	CC(C)[C@@H](Br)C(=O)[O-]	mol12445	CC(C)C(Br)C(=O)O
2.8199999332428	QSARToolbox	0	-1	CC(C)[C@@H](Br)C(=O)O	CC(C)[C@@H](Br)C(=O)[O-]	mol12445	CC(C)C(Br)C(=O)O
3.8	Datawarrior	0	-1	CCS[C@H](C)C(=O)O	CCS[C@H](C)C(=O)[O-]	mol12446	CCSC(C)C(=O)O
3.79999995231628	QSARToolbox	0	-1	CCS[C@H](C)C(=O)O	CCS[C@H](C)C(=O)[O-]	mol12446	CCSC(C)C(=O)O
3.72	Datawarrior	0	-1	CC(C)SCC(=O)O	CC(C)SCC(=O)[O-]	mol12447	CC(C)SCC(=O)O
3.72000002861023	QSARToolbox	0	-1	CC(C)SCC(=O)O	CC(C)SCC(=O)[O-]	mol12447	CC(C)SCC(=O)O
5.22	Datawarrior	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
5.2199998	OCHEM	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
5.21999979019165	QSARToolbox	0	-1	C[Si](C)(C)CC(=O)O	C[Si](C)(C)CC(=O)[O-]	mol12448	C[Si](C)(C)CC(=O)O
14.21	Datawarrior	0	-1	COCCS[C@@H](C)O	COCCS[C@@H](C)[O-]	mol12449	COCCSC(C)O
9.48	Datawarrior	0	-1	COC(=O)C=C(C)O	COC(=O)C=C(C)[O-]	mol12452	COC(=O)C=C(C)O
9.4799995	OCHEM	0	-1	COC(=O)C=C(C)O	COC(=O)C=C(C)[O-]	mol12452	COC(=O)C=C(C)O
9.47999954223633	QSARToolbox	0	-1	COC(=O)C=C(C)O	COC(=O)C=C(C)[O-]	mol12452	COC(=O)C=C(C)O
5.81	Datawarrior	0	-1	COC(C)=CC(=O)O	COC(C)=CC(=O)[O-]	mol12453	COC(C)=CC(=O)O
5.8099999	OCHEM	0	-1	COC(C)=CC(=O)O	COC(C)=CC(=O)[O-]	mol12453	COC(C)=CC(=O)O
5.80999994277954	QSARToolbox	0	-1	COC(C)=CC(=O)O	COC(C)=CC(=O)[O-]	mol12453	COC(C)=CC(=O)O
5.02	Datawarrior	0	-1	O=CCCCC(=O)O	O=CCCCC(=O)[O-]	mol12454	O=CCCCC(=O)O
5.01999998092651	QSARToolbox	0	-1	O=CCCCC(=O)O	O=CCCCC(=O)[O-]	mol12454	O=CCCCC(=O)O
10.55	Datawarrior	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
8.29	Datawarrior	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
8.28999996185303	QSARToolbox	2	1	C[NH2+]CC(C)C[NH2+]C	CNCC(C)C[NH2+]C	mol12455	CNCC(C)CNC
7.08	Datawarrior	1	0	CCN[NH+](CC)CC,CC[NH2+]N(CC)CC	CCNN(CC)CC	mol12456	CCNN(CC)CC
7.0799999	OCHEM	1	0	CCN[NH+](CC)CC,CC[NH2+]N(CC)CC	CCNN(CC)CC	mol12456	CCNN(CC)CC
7.43	AttenGpKa training set	1	0	CCN[NH+](CC)CC,CC[NH2+]N(CC)CC	CCNN(CC)CC	mol12456	CCNN(CC)CC
6.88	Datawarrior	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
6.8800001	OCHEM	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
6.76000022888184	QSARToolbox	1	0	CC[NH+](CC)N(C)C,CCN(CC)[NH+](C)C	CCN(CC)N(C)C	mol12457	CCN(CC)N(C)C
6.8	Datawarrior	2	1	CC[NH+](C)[NH+](C)CC	CCN(C)[NH+](C)CC	mol12458	CCN(C)N(C)CC
6.8000002	OCHEM	2	1	CC[NH+](C)[NH+](C)CC	CCN(C)[NH+](C)CC	mol12458	CCN(C)N(C)CC
7.0	Datawarrior	1	0	CCC[NH+](N)CCC,CCCN([NH3+])CCC	CCCN(N)CCC	mol12459	CCCN(N)CCC
10.13	Datawarrior	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
6.56	Datawarrior	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
9.87	OCHEM	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
6.9	OCHEM	2	1	CC(C)([NH3+])C(C)(C)[NH3+]	CC(C)(N)C(C)(C)[NH3+]	mol3219	CC(C)(N)C(C)(C)N
10.6	Datawarrior	-1	-2	CC(=N[O-])C(C)=NO	CC(=N[O-])C(C)=N[O-]	mol12460	CC(=NO)C(C)=NO
11.9	Datawarrior	-1	-2	CC(=N[O-])C(C)=NO	CC(=N[O-])C(C)=N[O-]	mol12460	CC(=NO)C(C)=NO
11.25	OCHEM	-1	-2	CC(=N[O-])C(C)=NO	CC(=N[O-])C(C)=N[O-]	mol12460	CC(=NO)C(C)=NO
6.48	Datawarrior	0	-1	CCCCN[N+](=O)[O-]	CCCC[N-][N+](=O)[O-]	mol12461	CCCCN[N+](=O)[O-]
6.455	AttenGpKa training set	0	-1	CCCCN[N+](=O)[O-]	CCCC[N-][N+](=O)[O-]	mol12461	CCCCN[N+](=O)[O-]
6.38	Datawarrior	0	-1	CC(C)CN[N+](=O)[O-]	CC(C)C[N-][N+](=O)[O-]	mol12462	CC(C)CN[N+](=O)[O-]
6.3800001	OCHEM	0	-1	CC(C)CN[N+](=O)[O-]	CC(C)C[N-][N+](=O)[O-]	mol12462	CC(C)CN[N+](=O)[O-]
6.15	Datawarrior	1	0	C[C@@](Br)(C[NH3+])[N+](=O)[O-]	C[C@@](Br)(CN)[N+](=O)[O-]	mol12463	CC(Br)(CN)[N+](=O)[O-]
6.1500001	OCHEM	1	0	C[C@@](Br)(C[NH3+])[N+](=O)[O-]	C[C@@](Br)(CN)[N+](=O)[O-]	mol12463	CC(Br)(CN)[N+](=O)[O-]
6.15000009536743	QSARToolbox	1	0	C[C@@](Br)(C[NH3+])[N+](=O)[O-]	C[C@@](Br)(CN)[N+](=O)[O-]	mol12463	CC(Br)(CN)[N+](=O)[O-]
8.0	Datawarrior	1	0	CC(C)[C@H]([NH3+])C(N)=O	CC(C)[C@H](N)C(N)=O	mol12464	CC(C)C(N)C(N)=O
1.0	Datawarrior	0	-1	CC(O)=C(C#N)C#N	CC([O-])=C(C#N)C#N	mol12466	CC(O)=C(C#N)C#N
5.8	Datawarrior	1	0	CC(C)(C)C(N)=[NH+]O	CC(C)(C)C(N)=NO	mol12467	CC(C)(C)C(N)=NO
5.8000002	OCHEM	1	0	CC(C)(C)C(N)=[NH+]O	CC(C)(C)C(N)=NO	mol12467	CC(C)(C)C(N)=NO
5.80000019073486	QSARToolbox	1	0	CC(C)(C)C(N)=[NH+]O	CC(C)(C)C(N)=NO	mol12467	CC(C)(C)C(N)=NO
5.42	Datawarrior	1	0	CC(O)=N[N+](C)(C)C	CC([O-])=N[N+](C)(C)C	mol12468	CC(O)=N[N+](C)(C)C
5.4200001	OCHEM	1	0	CC(O)=N[N+](C)(C)C	CC([O-])=N[N+](C)(C)C	mol12468	CC(O)=N[N+](C)(C)C
10.9	Datawarrior	0	-1	CC(CN(C)C)=NO,CC(C[NH+](C)C)=N[O-]	CC(CN(C)C)=N[O-]	mol12469	CC(CN(C)C)=NO
10.8999996185303	QSARToolbox	0	-1	CC(CN(C)C)=NO,CC(C[NH+](C)C)=N[O-]	CC(CN(C)C)=N[O-]	mol12469	CC(CN(C)C)=NO
7.65	Datawarrior	0	-1	O=C(/C=N/[O-])/C=[NH+]/O,O=C(/C=N/O)/C=N/O	O=C(/C=N/[O-])/C=N/O	mol12470	O=C(/C=N/O)/C=N/O
7.74	Datawarrior	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
11.0	Datawarrior	-1	-2	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	CC(=N[O-])C(=O)N[O-]	mol12471	CC(=NO)C(=O)NO
7.7399998	OCHEM	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
8.15999984741211	QSARToolbox	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
7.32999992370606	QSARToolbox	0	-1	CC(=NO)C(=O)NO,CC(=[NH+]O)C(=O)N[O-]	CC(=NO)C(=O)N[O-],CC(=N[O-])C(=O)NO	mol12471	CC(=NO)C(=O)NO
5.1	Datawarrior	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
5.0999999	OCHEM	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
5.09999990463257	QSARToolbox	0	-1	CS(=O)(=O)NC(N)=O	CS(=O)(=O)[N-]C(N)=O	mol12472	CS(=O)(=O)NC(N)=O
9.7	Datawarrior	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
9.6999998	OCHEM	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
9.69999980926514	QSARToolbox	0	-1	NC(=O)CS(N)(=O)=O	[NH-]S(=O)(=O)CC(N)=O	mol12473	NC(=O)CS(N)(=O)=O
10.34	Datawarrior	1	0	CCCCCCC[NH3+]	CCCCCCCN	mol2384	CCCCCCCN
10.66	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCCCC[NH3+]	CCCCCCCN	mol2384	CCCCCCCN
10.64	Datawarrior	1	0	C#CCCCCC[NH3+]	C#CCCCCCN	mol12474	C#CCCCCCN
10.6400003433228	QSARToolbox	1	0	C#CCCCCC[NH3+]	C#CCCCCCN	mol12474	C#CCCCCCN
11.0	Datawarrior	1	0	CC[C@@H](C)[NH2+]C(C)C	CC[C@@H](C)NC(C)C	mol12475	CCC(C)NC(C)C
10.55	Datawarrior	1	0	CC(C)C[NH2+]C(C)C	CC(C)CNC(C)C	mol12476	CC(C)CNC(C)C
7.5	Datawarrior	1	0	C[NH+](C)C[C@H](Cl)CCl	CN(C)C[C@H](Cl)CCl	mol12477	CN(C)CC(Cl)CCl
3.95	Datawarrior	0	-1	CCN(CC)C(=S)S	CCN(CC)C(=S)[S-]	mol12478	CCN(CC)C(=S)S
3.95000004768372	QSARToolbox	0	-1	CCN(CC)C(=S)S	CCN(CC)C(=S)[S-]	mol12478	CCN(CC)C(=S)S
8.37	Datawarrior	1	0	CCCCSCC[NH3+]	CCCCSCCN	mol12479	CCCCSCCN
8.3699999	OCHEM	1	0	CCCCSCC[NH3+]	CCCCSCCN	mol12479	CCCCSCCN
5.61999988555908	QSARToolbox	1	0	CCCCSCC[NH3+]	CCCCSCCN	mol12479	CCCCSCCN
7.0	Datawarrior	1	0	CC[NH+](CC)CCBr	CCN(CC)CCBr	mol12480	CCN(CC)CCBr
8.73	Datawarrior	1	0	CC(C)CSCC[NH3+]	CC(C)CSCCN	mol12481	CC(C)CSCCN
8.7299995	OCHEM	1	0	CC(C)CSCC[NH3+]	CC(C)CSCCN	mol12481	CC(C)CSCCN
11.01	Datawarrior	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
7.72	Datawarrior	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.7199998	OCHEM	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
6.25	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.69000005722046	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.8	AttenGpKa training set	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
10.75	AttenGpKa training set	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
9.07	Datawarrior	0	-1	O=[N+]([O-])C(CO)CO	O=[N+]([O-])C(C[O-])CO,O=[N+]([O-])[C-](CO)CO	mol12483	O=[N+]([O-])C(CO)CO
9.0699997	OCHEM	0	-1	O=[N+]([O-])C(CO)CO	O=[N+]([O-])C(C[O-])CO,O=[N+]([O-])[C-](CO)CO	mol12483	O=[N+]([O-])C(CO)CO
9.06999969482422	QSARToolbox	0	-1	O=[N+]([O-])C(CO)CO	O=[N+]([O-])C(C[O-])CO,O=[N+]([O-])[C-](CO)CO	mol12483	O=[N+]([O-])C(CO)CO
13.5	Datawarrior	-2	-3	[O-][N+]([O-])=C([CH-]O)CO,[O-]CC([CH-]O)=[N+]([O-])O,[O-][CH-]C(C[O-])=[N+](O)O,[O-][N+](O)=C([CH-]O)[CH-]O,[O-]CC(CO)=[N+]([O-])[O-],[O-]CC(C[O-])=[N+]([O-])O,[O-][CH-]C([CH-]O)=[N+](O)O,[O-][CH-]C(CO)=[N+]([O-])O	[O-][CH-]C(CO)=[N+]([O-])[O-],[O-][CH-]C(C[O-])=[N+]([O-])O,[O-]CC(C[O-])=[N+]([O-])[O-],[O-][CH-]C([CH-]O)=[N+]([O-])O,[O-][N+]([O-])=C([CH-]O)[CH-]O,[O-]CC([CH-]O)=[N+]([O-])[O-],[O-][CH-]C([CH-][O-])=[N+](O)O	mol12484	[O-][N+]([O-])=C(CO)CO
9.58	Datawarrior	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.41	Datawarrior	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.32	Datawarrior	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.66	Datawarrior	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.365	OCHEM	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.6199999	OCHEM	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.292	OCHEM	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.7	OCHEM	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.26999998092651	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.30999994277954	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
2.20000004768372	QSARToolbox	1	0	CC(C)[C@@H]([NH3+])C(=O)O	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.46000003814697	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.25	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.14999961853027	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.60999965667725	QSARToolbox	0	-1	CC(C)[C@@H](N)C(=O)O,CC(C)[C@@H]([NH3+])C(=O)[O-]	CC(C)[C@@H](N)C(=O)[O-]	mol12485	CC(C)C(N)C(=O)O
9.59	Datawarrior	0	-1	CC(C)(C)C(=O)NO	CC(C)(C)C(=O)N[O-]	mol12486	CC(C)(C)C(=O)NO
9.5900002	OCHEM	0	-1	CC(C)(C)C(=O)NO	CC(C)(C)C(=O)N[O-]	mol12486	CC(C)(C)C(=O)NO
9.59000015258789	QSARToolbox	0	-1	CC(C)(C)C(=O)NO	CC(C)(C)C(=O)N[O-]	mol12486	CC(C)(C)C(=O)NO
7.8	Datawarrior	1	0	CCOC(=O)[C@@H](C)[NH3+]	CCOC(=O)[C@@H](C)N	mol12487	CCOC(=O)C(C)N
7.8000002	OCHEM	1	0	CCOC(=O)[C@@H](C)[NH3+]	CCOC(=O)[C@@H](C)N	mol12487	CCOC(=O)C(C)N
3.95	Datawarrior	0	-1	C[C@H](C#N)CC(=O)O	C[C@H](C#N)CC(=O)[O-]	mol12488	CC(C#N)CC(=O)O
3.95000004768372	QSARToolbox	0	-1	C[C@H](C#N)CC(=O)O	C[C@H](C#N)CC(=O)[O-]	mol12488	CC(C#N)CC(=O)O
4.5	Datawarrior	0	-1	CCCC/C=[N+](\[O-])O	CCCCC=[N+]([O-])[O-]	mol12489	CCCC/C=[N+](\[O-])O
2.22	Datawarrior	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol12490	CCNC(C)C(=O)O
10.22	Datawarrior	0	-1	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	CCN[C@@H](C)C(=O)[O-]	mol12490	CCNC(C)C(=O)O
2.22000002861023	QSARToolbox	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol12490	CCNC(C)C(=O)O
1.22000002861023	QSARToolbox	1	0	CC[NH2+][C@@H](C)C(=O)O	CC[NH2+][C@@H](C)C(=O)[O-],CCN[C@@H](C)C(=O)O	mol12490	CCNC(C)C(=O)O
2.2	Datawarrior	1	0	C[NH2+]C(C)(C)C(=O)O	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	mol12491	CNC(C)(C)C(=O)O
10.75	Datawarrior	0	-1	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	CNC(C)(C)C(=O)[O-]	mol12491	CNC(C)(C)C(=O)O
2.20000004768372	QSARToolbox	1	0	C[NH2+]C(C)(C)C(=O)O	C[NH2+]C(C)(C)C(=O)[O-],CNC(C)(C)C(=O)O	mol12491	CNC(C)(C)C(=O)O
9.86	Datawarrior	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol12492	CCCC(N)C(=O)O
9.8599997	OCHEM	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol12492	CCCC(N)C(=O)O
2.3135	OCHEM	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol12492	CCCC(N)C(=O)O
9.8	OCHEM	0	-1	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	CCC[C@H](N)C(=O)[O-]	mol12492	CCCC(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol12492	CCCC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CCC[C@H]([NH3+])C(=O)O	CCC[C@H](N)C(=O)O,CCC[C@H]([NH3+])C(=O)[O-]	mol12492	CCCC(N)C(=O)O
10.78	Datawarrior	0	-1	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	CNCCCC(=O)[O-]	mol12493	CNCCCC(=O)O
4.03	Datawarrior	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
4.0300002	OCHEM	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
4.03000020980835	QSARToolbox	1	0	C[NH2+]CCCC(=O)O	C[NH2+]CCCC(=O)[O-],CNCCCC(=O)O	mol12493	CNCCCC(=O)O
10.6	Datawarrior	0	-1	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	CCNCCC(=O)[O-]	mol12494	CCNCCC(=O)O
3.61	Datawarrior	1	0	CC[NH2+]CCC(=O)O	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	mol12494	CCNCCC(=O)O
3.6099999	OCHEM	1	0	CC[NH2+]CCC(=O)O	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	mol12494	CCNCCC(=O)O
3.60999989509583	QSARToolbox	1	0	CC[NH2+]CCC(=O)O	CCNCCC(=O)O,CC[NH2+]CCC(=O)[O-]	mol12494	CCNCCC(=O)O
9.95	Datawarrior	0	-1	[NH3+]CC/C=C/C(=O)[O-],NCC/C=C/C(=O)O	NCC/C=C/C(=O)[O-]	mol12495	NCC/C=C/C(=O)O
3.83	Datawarrior	1	0	[NH3+]CC/C=C/C(=O)O	[NH3+]CC/C=C/C(=O)[O-],NCC/C=C/C(=O)O	mol12495	NCC/C=C/C(=O)O
3.82999992370605	QSARToolbox	1	0	[NH3+]CC/C=C/C(=O)O	[NH3+]CC/C=C/C(=O)[O-],NCC/C=C/C(=O)O	mol12495	NCC/C=C/C(=O)O
6.33	Datawarrior	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
6.3299999	OCHEM	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
9.7	Baltruschat ChEMBL	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
6.32999992370606	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
6.30000019073486	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)F	mol12496	NS(=O)(=O)C(F)(F)F
6.5	Datawarrior	0	-1	NS(=O)(=O)C(F)(F)Cl	[NH-]S(=O)(=O)C(F)(F)Cl	mol12497	NS(=O)(=O)C(F)(F)Cl
6.79	Datawarrior	0	-1	NS(=O)(=O)C(F)(F)I	[NH-]S(=O)(=O)C(F)(F)I	mol12498	NS(=O)(=O)C(F)(F)I
6.78999996185303	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)I	[NH-]S(=O)(=O)C(F)(F)I	mol12498	NS(=O)(=O)C(F)(F)I
6.53	Datawarrior	0	-1	NS(=O)(=O)C(F)(F)Br	[NH-]S(=O)(=O)C(F)(F)Br	mol12499	NS(=O)(=O)C(F)(F)Br
6.5300002	OCHEM	0	-1	NS(=O)(=O)C(F)(F)Br	[NH-]S(=O)(=O)C(F)(F)Br	mol12499	NS(=O)(=O)C(F)(F)Br
6.53000020980835	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)Br	[NH-]S(=O)(=O)C(F)(F)Br	mol12499	NS(=O)(=O)C(F)(F)Br
10.2	Datawarrior	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
10.0699996948242	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
10.1999998092651	QSARToolbox	1	0	CC[NH+](CC)[C@H](C)O	CCN(CC)[C@H](C)O	mol12500	CCN(CC)C(C)O
9.75	Datawarrior	1	0	C[C@H](CO)C[NH+](C)C	C[C@H](CO)CN(C)C	mol12501	CC(CO)CN(C)C
10.11	Datawarrior	1	0	CC(C)(C)[NH2+]CCO	CC(C)(C)NCCO	mol12502	CC(C)(C)NCCO
9.27999973297119	QSARToolbox	1	0	CC(C)(C)[NH2+]CCO	CC(C)(C)NCCO	mol12502	CC(C)(C)NCCO
8.4	Datawarrior	1	0	C[NH+](C)C(C)(C)C=O	CN(C)C(C)(C)C=O	mol12503	CN(C)C(C)(C)C=O
8.3999996	OCHEM	1	0	C[NH+](C)C(C)(C)C=O	CN(C)C(C)(C)C=O	mol12503	CN(C)C(C)(C)C=O
8.39999961853027	QSARToolbox	1	0	C[NH+](C)C(C)(C)C=O	CN(C)C(C)(C)C=O	mol12503	CN(C)C(C)(C)C=O
7.08	Datawarrior	1	0	CCCC(=[NH2+])OCC	CCCC(=N)OCC	mol12504	CCCC(=N)OCC
7.0799999	OCHEM	1	0	CCCC(=[NH2+])OCC	CCCC(=N)OCC	mol12504	CCCC(=N)OCC
7.07999992370606	QSARToolbox	1	0	CCCC(=[NH2+])OCC	CCCC(=N)OCC	mol12504	CCCC(=N)OCC
5.13	Datawarrior	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol12505	CC[N+](O)(CC)CC
5.1300001	OCHEM	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol12505	CC[N+](O)(CC)CC
5.075	AttenGpKa training set	1	0	CC[N+](O)(CC)CC	CC[N+]([O-])(CC)CC	mol12505	CC[N+](O)(CC)CC
2.85	Datawarrior	0	-1	COCCNC(=S)S	COCCNC(=S)[S-]	mol12506	COCCNC(=S)S
2.8499999	OCHEM	0	-1	COCCNC(=S)S	COCCNC(=S)[S-]	mol12506	COCCNC(=S)S
2.84999990463257	QSARToolbox	0	-1	COCCNC(=S)S	COCCNC(=S)[S-]	mol12506	COCCNC(=S)S
0.67	Datawarrior	1	0	CCCCNC(O)=[SH+]	CCCCNC(O)=S	mol12507	CCCCNC(O)=S
0.67000002	OCHEM	1	0	CCCCNC(O)=[SH+]	CCCCNC(O)=S	mol12507	CCCCNC(O)=S
0.38	Datawarrior	1	0	CC(C)CNC(O)=[SH+]	CC(C)CNC(O)=S	mol12508	CC(C)CNC(O)=S
7.5	Datawarrior	1	0	C[NH+](CCO)CCCl	CN(CCO)CCCl	mol866	CN(CCO)CCCl
7.48	OCHEM	1	0	C[NH+](CCO)CCCl	CN(CCO)CCCl	mol866	CN(CCO)CCCl
7.645	OCHEM	1	0	C[NH+](CCO)CCCl	CN(CCO)CCCl	mol866	CN(CCO)CCCl
6.81	Datawarrior	0	-1	CC(=O)NOC(C)=O	CC(=O)[N-]OC(C)=O	mol12509	CC(=O)NOC(C)=O
6.8099999	OCHEM	0	-1	CC(=O)NOC(C)=O	CC(=O)[N-]OC(C)=O	mol12509	CC(=O)NOC(C)=O
5.15	Datawarrior	0	-1	CC(=O)[C@@H](C)[N+](=O)[O-]	CC(=O)[C-](C)[N+](=O)[O-],[CH2-]C(=O)[C@@H](C)[N+](=O)[O-]	mol12510	CC(=O)C(C)[N+](=O)[O-]
5.1500001	OCHEM	0	-1	CC(=O)[C@@H](C)[N+](=O)[O-]	CC(=O)[C-](C)[N+](=O)[O-],[CH2-]C(=O)[C@@H](C)[N+](=O)[O-]	mol12510	CC(=O)C(C)[N+](=O)[O-]
10.24	Datawarrior	1	0	CNCCNCC[NH3+],C[NH2+]CCNCCN,CNCC[NH2+]CCN	CNCCNCCN	mol12511	CNCCNCCN
4.64	Datawarrior	3	2	C[NH2+]CC[NH2+]CC[NH3+]	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	mol12511	CNCCNCCN
9.57	Datawarrior	2	1	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	CNCCNCC[NH3+],C[NH2+]CCNCCN,CNCC[NH2+]CCN	mol12511	CNCCNCCN
4.6399998664856	QSARToolbox	3	2	C[NH2+]CC[NH2+]CC[NH3+]	C[NH2+]CC[NH2+]CCN,C[NH2+]CCNCC[NH3+],CNCC[NH2+]CC[NH3+]	mol12511	CNCCNCCN
5.12	Datawarrior	0	-1	N#CC(=NO)C(N)=O	N#CC(=N[O-])C(N)=O	mol12512	N#CC(=NO)C(N)=O
5.1199999	OCHEM	0	-1	N#CC(=NO)C(N)=O	N#CC(=N[O-])C(N)=O	mol12512	N#CC(=NO)C(N)=O
5.11999988555908	QSARToolbox	0	-1	N#CC(=NO)C(N)=O	N#CC(=N[O-])C(N)=O	mol12512	N#CC(=NO)C(N)=O
9.15	Datawarrior	1	0	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=N[O-],C[C@@H](CN)C(N)=NO	mol12513	CC(CN)C(N)=NO
3.65	Datawarrior	2	1	C[C@@H](C[NH3+])C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	mol12513	CC(CN)C(N)=NO
9.1499996	OCHEM	1	0	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=N[O-],C[C@@H](CN)C(N)=NO	mol12513	CC(CN)C(N)=NO
3.65000009536743	QSARToolbox	2	1	C[C@@H](C[NH3+])C(N)=[NH+]O	C[C@@H](C[NH3+])C(N)=NO,C[C@@H](CN)C(N)=[NH+]O	mol12513	CC(CN)C(N)=NO
1.34	Datawarrior	0	-1	CC(=O)[C@@H]1C(=O)OC(=O)C=C1C	[CH2-]C(=O)[C@@H]1C(=O)OC(=O)C=C1C,CC(=O)[c-]1c(C)cc(=O)oc1=O	mol12514	CC(=O)C1C(=O)OC(=O)C=C1C
2.85	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	mol12515	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1
3.67	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	mol12515	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1
2.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1	mol12515	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se][Se]1
4.78	Datawarrior	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.76	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.7800002	OCHEM	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.76000022888184	QSARToolbox	0	-1	O=C(O)CCCc1ccccc1	O=C([O-])CCCc1ccccc1	mol1160	O=C(O)CCCc1ccccc1
4.95	Datawarrior	0	-1	O=C(O)CCCC1CCCCC1	O=C([O-])CCCC1CCCCC1	mol12516	O=C(O)CCCC1CCCCC1
4.9499998	OCHEM	0	-1	O=C(O)CCCC1CCCCC1	O=C([O-])CCCC1CCCCC1	mol12516	O=C(O)CCCC1CCCCC1
4.94999980926514	QSARToolbox	0	-1	O=C(O)CCCC1CCCCC1	O=C([O-])CCCC1CCCCC1	mol12516	O=C(O)CCCC1CCCCC1
4.44	Datawarrior	0	-1	Cc1cccc(/C=C/C(=O)O)c1	Cc1cccc(/C=C/C(=O)[O-])c1	mol2101	Cc1cccc(/C=C/C(=O)O)c1
4.56	Datawarrior	0	-1	Cc1ccc(/C=C/C(=O)O)cc1	Cc1ccc(/C=C/C(=O)[O-])cc1	mol1179	Cc1ccc(/C=C/C(=O)O)cc1
4.55999994277954	QSARToolbox	0	-1	Cc1ccc(/C=C/C(=O)O)cc1	Cc1ccc(/C=C/C(=O)[O-])cc1	mol1179	Cc1ccc(/C=C/C(=O)O)cc1
4.5	Datawarrior	0	-1	Cc1ccccc1/C=C/C(=O)O	Cc1ccccc1/C=C/C(=O)[O-]	mol1172	Cc1ccccc1/C=C/C(=O)O
4.49	Hunt	0	-1	Cc1ccccc1/C=C/C(=O)O	Cc1ccccc1/C=C/C(=O)[O-]	mol1172	Cc1ccccc1/C=C/C(=O)O
3.64	Datawarrior	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
3.63	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
3.6400001	OCHEM	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
3.64000010490417	QSARToolbox	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC(C)c1ccccc1C(=O)O	CC(C)c1ccccc1C(=O)[O-]	mol1819	CC(C)c1ccccc1C(=O)O
4.59	Datawarrior	0	-1	C[C@@H]1CCC[C@H]([C@H](C)C(=O)O)C1	C[C@@H]1CCC[C@H]([C@H](C)C(=O)[O-])C1	mol12517	CC1CCCC(C(C)C(=O)O)C1
4.5900002	OCHEM	0	-1	C[C@@H]1CCC[C@H]([C@H](C)C(=O)O)C1	C[C@@H]1CCC[C@H]([C@H](C)C(=O)[O-])C1	mol12517	CC1CCCC(C(C)C(=O)O)C1
4.27	Datawarrior	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
4.26999998092651	QSARToolbox	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
4.29	AttenGpKa training set	0	-1	CC(C)c1cccc(C(=O)O)c1	CC(C)c1cccc(C(=O)[O-])c1	mol12518	CC(C)c1cccc(C(=O)O)c1
11.56	Datawarrior	0	-1	CC(=O)c1cc(C)c(C)cc1O	CC(=O)c1cc(C)c(C)cc1[O-]	mol12519	CC(=O)c1cc(C)c(C)cc1O
9.60000038146973	QSARToolbox	0	-1	CC(=O)c1cc(C)c(C)cc1O	CC(=O)c1cc(C)c(C)cc1[O-]	mol12519	CC(=O)c1cc(C)c(C)cc1O
10.23	Datawarrior	0	-1	CCCCOc1ccc(O)cc1	CCCCOc1ccc([O-])cc1	mol12520	CCCCOc1ccc(O)cc1
10.24	AttenGpKa training set	0	-1	CCCCOc1ccc(O)cc1	CCCCOc1ccc([O-])cc1	mol12520	CCCCOc1ccc(O)cc1
3.77	Datawarrior	0	-1	O=C(O)CSc1ccc(S)cc1	O=C([O-])CSc1ccc(S)cc1,O=C(O)CSc1ccc([S-])cc1	mol12521	O=C(O)CSc1ccc(S)cc1
3.76999998092651	QSARToolbox	0	-1	O=C(O)CSc1ccc(S)cc1	O=C([O-])CSc1ccc(S)cc1,O=C(O)CSc1ccc([S-])cc1	mol12521	O=C(O)CSc1ccc(S)cc1
4.82	Datawarrior	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.8200002	OCHEM	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.82000017166138	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.82102012634277	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
3.3	Datawarrior	0	-1	O=C(O)C(I)=Cc1ccccc1	O=C([O-])C(I)=Cc1ccccc1	mol12523	O=C(O)C(I)=Cc1ccccc1
2.24	Datawarrior	0	-1	O=C(O)C(I)=Cc1ccccc1	O=C([O-])C(I)=Cc1ccccc1	mol12523	O=C(O)C(I)=Cc1ccccc1
2.77	OCHEM	0	-1	O=C(O)C(I)=Cc1ccccc1	O=C([O-])C(I)=Cc1ccccc1	mol12523	O=C(O)C(I)=Cc1ccccc1
3.71	Datawarrior	0	-1	O=C(O)/C=C\c1cccc(Cl)c1	O=C([O-])/C=C\c1cccc(Cl)c1	mol12524	O=C(O)/C=C\c1cccc(Cl)c1
4.95	Datawarrior	0	-1	O=C(O)/C=C\SC1CCCCC1	O=C([O-])/C=C\SC1CCCCC1	mol12525	O=C(O)/C=C\SC1CCCCC1
4.94999980926514	QSARToolbox	0	-1	O=C(O)/C=C\SC1CCCCC1	O=C([O-])/C=C\SC1CCCCC1	mol12525	O=C(O)/C=C\SC1CCCCC1
4.7	Datawarrior	0	-1	O=C(O)/C=C/SC1CCCCC1	O=C([O-])/C=C/SC1CCCCC1	mol12526	O=C(O)/C=C/SC1CCCCC1
4.69999980926514	QSARToolbox	0	-1	O=C(O)/C=C/SC1CCCCC1	O=C([O-])/C=C/SC1CCCCC1	mol12526	O=C(O)/C=C/SC1CCCCC1
2.11	Datawarrior	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
2.1099999	OCHEM	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
2.10999989509583	QSARToolbox	0	-1	O=C(O)C#CSc1ccccc1	O=C([O-])C#CSc1ccccc1	mol12527	O=C(O)C#CSc1ccccc1
3.4	Datawarrior	0	-1	O=C(O)/C=C(\I)c1ccccc1	O=C([O-])/C=C(\I)c1ccccc1	mol12528	O=C(O)/C=C(\I)c1ccccc1
3.40000009536743	QSARToolbox	0	-1	O=C(O)/C=C(\I)c1ccccc1	O=C([O-])/C=C(\I)c1ccccc1	mol12528	O=C(O)/C=C(\I)c1ccccc1
3.4	Datawarrior	0	-1	C=C(SC1CCCCC1)C(=O)O	C=C(SC1CCCCC1)C(=O)[O-]	mol12529	C=C(SC1CCCCC1)C(=O)O
3.4000001	OCHEM	0	-1	C=C(SC1CCCCC1)C(=O)O	C=C(SC1CCCCC1)C(=O)[O-]	mol12529	C=C(SC1CCCCC1)C(=O)O
3.40000009536743	QSARToolbox	0	-1	C=C(SC1CCCCC1)C(=O)O	C=C(SC1CCCCC1)C(=O)[O-]	mol12529	C=C(SC1CCCCC1)C(=O)O
2.26	Datawarrior	0	-1	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1	O=C1C[C@H](C(=O)O)[C@@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)O)O1	mol12530	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1
3.82	Datawarrior	-1	-2	O=C1C[C@H](C(=O)O)[C@@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)O)O1	O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	mol12530	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1
2.26	Datawarrior	0	-1	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])O1	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
4.5	Datawarrior	-1	-2	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)O1,O=C1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])O1	O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	mol12531	O=C1C[C@@H](C(=O)O)[C@@H](C(=O)O)O1
4.16	Datawarrior	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)CO)C(O)=C1[O-]	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
11.33	Datawarrior	-2	-3	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
4.5	QSARToolbox	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)CO)C(O)=C1[O-]	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
11.64	AttenGpKa training set	-2	-3	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1[O-]	O=C1O[C@@H]([C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@@H]([O-])C[O-])C([O-])=C1O	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
4.26	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)CO)C(O)=C1[O-]	mol12532	O=C1O[C@@H]([C@@H](O)CO)C(O)=C1O
4.13	Datawarrior	0	-1	O=C1O[C@@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)CO)C([O-])=C1O	mol12533	O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
11.61	Datawarrior	-2	-3	O=C1O[C@@H]([C@H](O)CO)C([O-])=C1[O-]	O=C1O[C@@H]([C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)C[O-])C([O-])=C1[O-]	mol12533	O=C1O[C@@H]([C@H](O)CO)C(O)=C1O
10.71	Datawarrior	0	-1	CC(C)(C)Cc1ccc(O)cc1	CC(C)(C)Cc1ccc([O-])cc1	mol12534	CC(C)(C)Cc1ccc(O)cc1
10.43	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)Cc1ccc(O)cc1	CC(C)(C)Cc1ccc([O-])cc1	mol12534	CC(C)(C)Cc1ccc(O)cc1
10.49	AttenGpKa training set	0	-1	CC(C)(C)Cc1ccc(O)cc1	CC(C)(C)Cc1ccc([O-])cc1	mol12534	CC(C)(C)Cc1ccc(O)cc1
10.77	Datawarrior	0	-1	CCc1cc(C(C)C)ccc1O	CCc1cc(C(C)C)ccc1[O-]	mol11530	CCc1cc(C(C)C)ccc1O
10.76	Datawarrior	0	-1	Cc1cc(C)c(C(C)C)cc1O	Cc1cc(C)c(C(C)C)cc1[O-]	mol11526	Cc1cc(C)c(C(C)C)cc1O
10.61	Datawarrior	0	-1	CCc1ccc(C(C)C)cc1O	CCc1ccc(C(C)C)cc1[O-]	mol11531	CCc1ccc(C(C)C)cc1O
10.82	Datawarrior	0	-1	CCc1ccc(O)c(C(C)C)c1	CCc1ccc([O-])c(C(C)C)c1	mol11532	CCc1ccc(O)c(C(C)C)c1
11.18	Datawarrior	0	-1	Cc1cc(C)c(O)c(C(C)C)c1	Cc1cc(C)c([O-])c(C(C)C)c1	mol11527	Cc1cc(C)c(O)c(C(C)C)c1
11.1800003051758	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(C)C)c1	Cc1cc(C)c([O-])c(C(C)C)c1	mol11527	Cc1cc(C)c(O)c(C(C)C)c1
10.9	Datawarrior	0	-1	Cc1cc(C(C)C)cc(C)c1O	Cc1cc(C(C)C)cc(C)c1[O-]	mol11528	Cc1cc(C(C)C)cc(C)c1O
8.1	Datawarrior	0	-1	CCCc1cc(Cl)cc(Cl)c1O	CCCc1cc(Cl)cc(Cl)c1[O-]	mol12535	CCCc1cc(Cl)cc(Cl)c1O
8.1000004	OCHEM	0	-1	CCCc1cc(Cl)cc(Cl)c1O	CCCc1cc(Cl)cc(Cl)c1[O-]	mol12535	CCCc1cc(Cl)cc(Cl)c1O
7.65	Datawarrior	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
7.6500001	OCHEM	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
8.38000011444092	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
7.80999994277954	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
8.73999977111816	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
8.07999992370606	QSARToolbox	0	-1	COc1cc(C(C)=O)ccc1O	COc1cc(C(C)=O)ccc1[O-]	mol12541	COc1cc(C(C)=O)ccc1O
5.01	Datawarrior	0	-1	CC(=O)c1ccc(O)c(=O)cc1	CC(=O)c1ccc([O-])c(=O)cc1	mol12542	CC(=O)c1ccc(O)c(=O)cc1
5.0100002	OCHEM	0	-1	CC(=O)c1ccc(O)c(=O)cc1	CC(=O)c1ccc([O-])c(=O)cc1	mol12542	CC(=O)c1ccc(O)c(=O)cc1
4.84	Datawarrior	0	-1	C[C@H]1C(=O)O[C@@H](C(C)(C)C)C1=O	C[C@H]1C(=O)O[C-](C(C)(C)C)C1=O,C[C-]1C(=O)O[C@@H](C(C)(C)C)C1=O	mol12543	CC1C(=O)OC(C(C)(C)C)C1=O
4.8400002	OCHEM	0	-1	C[C@H]1C(=O)O[C@@H](C(C)(C)C)C1=O	C[C@H]1C(=O)O[C-](C(C)(C)C)C1=O,C[C-]1C(=O)O[C@@H](C(C)(C)C)C1=O	mol12543	CC1C(=O)OC(C(C)(C)C)C1=O
4.56	Datawarrior	0	-1	O=C(O)/C=C/c1ccccc1O	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	mol1274	O=C(O)/C=C/c1ccccc1O
9.63	Datawarrior	-1	-2	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	O=C([O-])/C=C/c1ccccc1[O-]	mol1274	O=C(O)/C=C/c1ccccc1O
4.61	Hunt	0	-1	O=C(O)/C=C/c1ccccc1O	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	mol1274	O=C(O)/C=C/c1ccccc1O
4.6100001335144	QSARToolbox	0	-1	O=C(O)/C=C/c1ccccc1O	O=C(O)/C=C/c1ccccc1[O-],O=C([O-])/C=C/c1ccccc1O	mol1274	O=C(O)/C=C/c1ccccc1O
4.13	Datawarrior	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
4.1300001	OCHEM	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
4.13000011444092	QSARToolbox	0	-1	COc1cc(C(=O)O)ccc1C	COc1cc(C(=O)[O-])ccc1C	mol10880	COc1cc(C(=O)O)ccc1C
4.17	Datawarrior	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.1700001	OCHEM	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.17000007629395	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.14	AttenGpKa training set	0	-1	CCOc1cccc(C(=O)O)c1	CCOc1cccc(C(=O)[O-])c1	mol5607	CCOc1cccc(C(=O)O)c1
4.23	Datawarrior	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
3.47000002861023	QSARToolbox	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
4.175	AttenGpKa training set	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol12544	O=C(O)C(CO)c1ccccc1
3.18	Datawarrior	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.1800001	OCHEM	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.20000004768372	QSARToolbox	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.1800000667572	QSARToolbox	0	-1	Cc1cccc(OCC(=O)O)c1	Cc1cccc(OCC(=O)[O-])c1	mol12545	Cc1cccc(OCC(=O)O)c1
3.15	Datawarrior	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.21	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.1500001	OCHEM	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.21000003814697	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.15000009536743	QSARToolbox	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.173333333	AttenGpKa training set	0	-1	Cc1ccc(OCC(=O)O)cc1	Cc1ccc(OCC(=O)[O-])cc1	mol12546	Cc1ccc(OCC(=O)O)cc1
3.17	Datawarrior	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.23	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.1700001	OCHEM	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.23000001907349	QSARToolbox	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.17000007629395	QSARToolbox	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.2	AttenGpKa training set	0	-1	Cc1ccccc1OCC(=O)O	Cc1ccccc1OCC(=O)[O-]	mol12547	Cc1ccccc1OCC(=O)O
3.53	Datawarrior	0	-1	C[C@@](O)(C(=O)O)c1ccccc1	C[C@@](O)(C(=O)[O-])c1ccccc1	mol12548	CC(O)(C(=O)O)c1ccccc1
3.52999997138977	QSARToolbox	0	-1	C[C@@](O)(C(=O)O)c1ccccc1	C[C@@](O)(C(=O)[O-])c1ccccc1	mol12548	CC(O)(C(=O)O)c1ccccc1
2.68	Datawarrior	0	-1	O=C(O)C(=O)Cc1ccccc1	O=C([O-])C(=O)Cc1ccccc1	mol12549	O=C(O)C(=O)Cc1ccccc1
2.6800001	OCHEM	0	-1	O=C(O)C(=O)Cc1ccccc1	O=C([O-])C(=O)Cc1ccccc1	mol12549	O=C(O)C(=O)Cc1ccccc1
1.52	Datawarrior	0	-1	Cc1ccc(C(=O)C(=O)O)cc1	Cc1ccc(C(=O)C(=O)[O-])cc1	mol12550	Cc1ccc(C(=O)C(=O)O)cc1
4.4	Datawarrior	0	-1	O=C(O)/C=C/c1cccc(O)c1	O=C([O-])/C=C/c1cccc(O)c1,O=C(O)/C=C/c1cccc([O-])c1	mol1275	O=C(O)/C=C/c1cccc(O)c1
4.396	OCHEM	0	-1	O=C(O)/C=C/c1cccc(O)c1	O=C([O-])/C=C/c1cccc(O)c1,O=C(O)/C=C/c1cccc([O-])c1	mol1275	O=C(O)/C=C/c1cccc(O)c1
4.40000009536743	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc(O)c1	O=C([O-])/C=C/c1cccc(O)c1,O=C(O)/C=C/c1cccc([O-])c1	mol1275	O=C(O)/C=C/c1cccc(O)c1
4.35	Datawarrior	0	-1	COc1ccc(C(=O)O)cc1C	COc1ccc(C(=O)[O-])cc1C	mol10883	COc1ccc(C(=O)O)cc1C
4.3499999	OCHEM	0	-1	COc1ccc(C(=O)O)cc1C	COc1ccc(C(=O)[O-])cc1C	mol10883	COc1ccc(C(=O)O)cc1C
4.34999990463257	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1C	COc1ccc(C(=O)[O-])cc1C	mol10883	COc1ccc(C(=O)O)cc1C
4.18	Datawarrior	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
4.1799998	OCHEM	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
4.17999982833862	QSARToolbox	0	-1	COCc1ccc(C(=O)O)cc1	COCc1ccc(C(=O)[O-])cc1	mol12551	COCc1ccc(C(=O)O)cc1
3.84	Datawarrior	0	-1	COc1ccc(C)c(C(=O)O)c1	COc1ccc(C)c(C(=O)[O-])c1	mol10881	COc1ccc(C)c(C(=O)O)c1
3.8399999	OCHEM	0	-1	COc1ccc(C)c(C(=O)O)c1	COc1ccc(C)c(C(=O)[O-])c1	mol10881	COc1ccc(C)c(C(=O)O)c1
3.83999991416931	QSARToolbox	0	-1	COc1ccc(C)c(C(=O)O)c1	COc1ccc(C)c(C(=O)[O-])c1	mol10881	COc1ccc(C)c(C(=O)O)c1
4.54	Datawarrior	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
4.53999996185303	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
4.28	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c(C)c1	COc1ccc(C(=O)[O-])c(C)c1	mol10882	COc1ccc(C(=O)O)c(C)c1
3.85	Datawarrior	0	-1	COCc1ccccc1C(=O)O	COCc1ccccc1C(=O)[O-]	mol12552	COCc1ccccc1C(=O)O
3.8499999	OCHEM	0	-1	COCc1ccccc1C(=O)O	COCc1ccccc1C(=O)[O-]	mol12552	COCc1ccccc1C(=O)O
3.84999990463257	QSARToolbox	0	-1	COCc1ccccc1C(=O)O	COCc1ccccc1C(=O)[O-]	mol12552	COCc1ccccc1C(=O)O
4.63	Datawarrior	0	-1	CC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C	CC(=O)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	mol12553	CC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C
3.84	Datawarrior	0	-1	COc1c(C)cccc1C(=O)O	COc1c(C)cccc1C(=O)[O-]	mol10875	COc1c(C)cccc1C(=O)O
3.8399999	OCHEM	0	-1	COc1c(C)cccc1C(=O)O	COc1c(C)cccc1C(=O)[O-]	mol10875	COc1c(C)cccc1C(=O)O
3.83999991416931	QSARToolbox	0	-1	COc1c(C)cccc1C(=O)O	COc1c(C)cccc1C(=O)[O-]	mol10875	COc1c(C)cccc1C(=O)O
4.18	Datawarrior	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
4.1799998	OCHEM	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
4.21	OCHEM	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
4.21000003814697	QSARToolbox	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
4.15999984741211	QSARToolbox	0	-1	CCOc1ccccc1C(=O)O	CCOc1ccccc1C(=O)[O-]	mol5606	CCOc1ccccc1C(=O)O
3.46	Datawarrior	0	-1	COc1cccc(C)c1C(=O)O	COc1cccc(C)c1C(=O)[O-]	mol10878	COc1cccc(C)c1C(=O)O
3.46000003814697	QSARToolbox	0	-1	COc1cccc(C)c1C(=O)O	COc1cccc(C)c1C(=O)[O-]	mol10878	COc1cccc(C)c1C(=O)O
4.38	Datawarrior	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
4.3800001	OCHEM	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
4.38000011444092	QSARToolbox	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
4.39	AttenGpKa training set	0	-1	COc1cc(C)ccc1C(=O)O	COc1cc(C)ccc1C(=O)[O-]	mol10876	COc1cc(C)ccc1C(=O)O
4.64	Datawarrior	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.6399999	OCHEM	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.8	OCHEM	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.44999980926514	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.80000019073486	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.625	AttenGpKa training set	0	-1	CCOc1ccc(C(=O)O)cc1	CCOc1ccc(C(=O)[O-])cc1	mol5608	CCOc1ccc(C(=O)O)cc1
4.4	Datawarrior	0	-1	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol12554	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
3.72	Datawarrior	0	-1	COc1cccc(C(=O)O)c1C	COc1cccc(C(=O)[O-])c1C	mol10879	COc1cccc(C(=O)O)c1C
3.72000002861023	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1C	COc1cccc(C(=O)[O-])c1C	mol10879	COc1cccc(C(=O)O)c1C
3.09	Datawarrior	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
3.0899999	OCHEM	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
3.08999991416931	QSARToolbox	0	-1	O=C(O)C#COc1ccccc1	O=C([O-])C#COc1ccccc1	mol12555	O=C(O)C#COc1ccccc1
4.4	Datawarrior	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
4.4000001	OCHEM	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
4.39	OCHEM	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1	mol12556	O=C(O)CC(O)c1ccccc1
4.08	Datawarrior	0	-1	O=C(O)/C=C\c1ccc(O)cc1	O=C(O)/C=C\c1ccc([O-])cc1,O=C([O-])/C=C\c1ccc(O)cc1	mol12557	O=C(O)/C=C\c1ccc(O)cc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C\c1ccc(O)cc1	O=C(O)/C=C\c1ccc([O-])cc1,O=C([O-])/C=C\c1ccc(O)cc1	mol12557	O=C(O)/C=C\c1ccc(O)cc1
4.86	Datawarrior	0	-1	O=C(O)CC[C@H]1CC[C@H](O)CC1	O=C([O-])CC[C@H]1CC[C@H](O)CC1	mol12558	O=C(O)CC[C@H]1CC[C@H](O)CC1
4.8600001335144	QSARToolbox	0	-1	O=C(O)CC[C@H]1CC[C@H](O)CC1	O=C([O-])CC[C@H]1CC[C@H](O)CC1	mol12558	O=C(O)CC[C@H]1CC[C@H](O)CC1
9.92	Datawarrior	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
9.9200001	OCHEM	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
9.92000007629395	QSARToolbox	0	-1	Cc1cc(CO)c(O)c(CO)c1	Cc1cc(CO)c([O-])c(CO)c1	mol12559	Cc1cc(CO)c(O)c(CO)c1
9.9	Datawarrior	0	-1	C[C@@H](O)c1cccc(O)c1CO	C[C@@H](O)c1cccc([O-])c1CO	mol12560	CC(O)c1cccc(O)c1CO
9.8999996	OCHEM	0	-1	C[C@@H](O)c1cccc(O)c1CO	C[C@@H](O)c1cccc([O-])c1CO	mol12560	CC(O)c1cccc(O)c1CO
6.2	Datawarrior	0	-1	Cc1cc(C=O)c(O)c(C=O)c1	Cc1cc(C=O)c([O-])c(C=O)c1	mol12561	Cc1cc(C=O)c(O)c(C=O)c1
6.1999998	OCHEM	0	-1	Cc1cc(C=O)c(O)c(C=O)c1	Cc1cc(C=O)c([O-])c(C=O)c1	mol12561	Cc1cc(C=O)c(O)c(C=O)c1
6.19999980926514	QSARToolbox	0	-1	Cc1cc(C=O)c(O)c(C=O)c1	Cc1cc(C=O)c([O-])c(C=O)c1	mol12561	Cc1cc(C=O)c(O)c(C=O)c1
3.65	Datawarrior	0	-1	CC1(C)CC(=O)C(C=O)C(=O)C1	CC1(C)[CH-]C(=O)C(C=O)C(=O)C1,CC1(C)CC(=O)[C-](C=O)C(=O)C1	mol12562	CC1(C)CC(=O)C(C=O)C(=O)C1
3.6500001	OCHEM	0	-1	CC1(C)CC(=O)C(C=O)C(=O)C1	CC1(C)[CH-]C(=O)C(C=O)C(=O)C1,CC1(C)CC(=O)[C-](C=O)C(=O)C1	mol12562	CC1(C)CC(=O)C(C=O)C(=O)C1
9.4	Datawarrior	1	0	N=C(N)Nc1nc(N)nc([NH3+])n1,N=C(N)Nc1nc(N)nc(N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(N)n1,NC(=[NH2+])Nc1nc(N)nc(N)n1	N=C(N)Nc1nc(N)nc(N)n1	mol4272	N=C(N)Nc1nc(N)nc(N)n1
9.3999996	OCHEM	1	0	N=C(N)Nc1nc(N)nc([NH3+])n1,N=C(N)Nc1nc(N)nc(N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(N)n1,NC(=[NH2+])Nc1nc(N)nc(N)n1	N=C(N)Nc1nc(N)nc(N)n1	mol4272	N=C(N)Nc1nc(N)nc(N)n1
8.04	Datawarrior	1	0	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	NCC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
6.76	Datawarrior	2	1	[NH3+]CC(=O)NCCc1c[nH]c[nH+]1	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
7.4000001	OCHEM	1	0	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	NCC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
6.76000022888184	QSARToolbox	2	1	[NH3+]CC(=O)NCCc1c[nH]c[nH+]1	NCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CC(=O)NCCc1c[nH]cn1	mol12563	NCC(=O)NCCc1c[nH]cn1
4.17	Datawarrior	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
4.1700001	OCHEM	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
4.17000007629395	QSARToolbox	1	0	COc1cc(N)c(C#N)c(N)[nH+]1,COc1cc([NH3+])c(C#N)c(N)n1,COc1cc(N)c(C#N)c([NH3+])n1	COc1cc(N)c(C#N)c(N)n1	mol12564	COc1cc(N)c(C#N)c(N)n1
2.0	Datawarrior	1	0	NC(=O)Nc1[nH]c[nH+]c1C(=O)O	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
12.2	Datawarrior	-1	-2	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	NC(=O)Nc1[n-]cnc1C(=O)[O-]	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
4.9	Datawarrior	0	-1	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
4.9000001	OCHEM	0	-1	NC(=O)Nc1[nH]c[nH+]c1C(=O)[O-],NC(=O)Nc1[nH]cnc1C(=O)O	NC(=O)Nc1[nH]cnc1C(=O)[O-],NC(=O)Nc1[n-]cnc1C(=O)O	mol9379	NC(=O)Nc1[nH]cnc1C(=O)O
6.37	Datawarrior	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.5	Datawarrior	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.35	Organic Oxygen Acids and Nitrogen Bases	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.3699999	OCHEM	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.05000019073486	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.69999980926514	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.34999990463257	QSARToolbox	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.28999996185303	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
6.32	AttenGpKa training set	1	0	CN(C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc(N(C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
2.335	AttenGpKa training set	2	1	C[NH+](C)c1ccc([NH+](C)C)cc1	CN(C)c1ccc([NH+](C)C)cc1	mol12565	CN(C)c1ccc(N(C)C)cc1
9.44	Datawarrior	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.59	Datawarrior	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.4399996	OCHEM	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.14	OCHEM	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.9	OCHEM	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
6.59000015258789	QSARToolbox	2	1	[NH3+]CC[NH2+]CCc1ccccc1	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.4399995803833	QSARToolbox	1	0	NCC[NH2+]CCc1ccccc1,[NH3+]CCNCCc1ccccc1	NCCNCCc1ccccc1	mol12566	NCCNCCc1ccccc1
9.11	Datawarrior	1	0	Cc1cccc(/[NH+]=C/N(C)C)c1	Cc1cccc(/N=C/N(C)C)c1	mol12567	Cc1cccc(/N=C/N(C)C)c1
8.27	Datawarrior	1	0	Cc1ccccc1/[NH+]=C/N(C)C	Cc1ccccc1/N=C/N(C)C	mol12568	Cc1ccccc1/N=C/N(C)C
9.21	Datawarrior	1	0	Cc1ccc(/[NH+]=C/N(C)C)cc1	Cc1ccc(/N=C/N(C)C)cc1	mol12569	Cc1ccc(/N=C/N(C)C)cc1
10.3	Datawarrior	1	0	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	NCCCCCc1ccncc1	mol12570	NCCCCCc1ccncc1
5.99	Datawarrior	2	1	[NH3+]CCCCCc1cc[nH+]cc1	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	mol12570	NCCCCCc1ccncc1
5.98999977111816	QSARToolbox	2	1	[NH3+]CCCCCc1cc[nH+]cc1	[NH3+]CCCCCc1ccncc1,NCCCCCc1cc[nH+]cc1	mol12570	NCCCCCc1ccncc1
10.34	Datawarrior	1	0	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	NCCCCCc1cccnc1	mol12571	NCCCCCc1cccnc1
5.61	Datawarrior	2	1	[NH3+]CCCCCc1ccc[nH+]c1	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	mol12571	NCCCCCc1cccnc1
5.6100001335144	QSARToolbox	2	1	[NH3+]CCCCCc1ccc[nH+]c1	[NH3+]CCCCCc1cccnc1,NCCCCCc1ccc[nH+]c1	mol12571	NCCCCCc1cccnc1
10.38	Datawarrior	1	0	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	NCCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
5.7	Datawarrior	2	1	[NH3+]CCCCCc1cccc[nH+]1	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
5.69999980926514	QSARToolbox	2	1	[NH3+]CCCCCc1cccc[nH+]1	NCCCCCc1cccc[nH+]1,[NH3+]CCCCCc1ccccn1	mol12572	NCCCCCc1ccccn1
6.85	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1Cl	CN(C)/C=N/c1ccccc1Cl	mol12573	CN(C)/C=N/c1ccccc1Cl
6.84999990463257	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccccc1Cl	CN(C)/C=N/c1ccccc1Cl	mol12573	CN(C)/C=N/c1ccccc1Cl
6.71	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1Br	CN(C)/C=N/c1ccccc1Br	mol12574	CN(C)/C=N/c1ccccc1Br
6.71000003814697	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccccc1Br	CN(C)/C=N/c1ccccc1Br	mol12574	CN(C)/C=N/c1ccccc1Br
11.78	Datawarrior	0	-1	CN(C)c1cccc(NC=S)c1	CN(C)c1cccc([N-]C=S)c1	mol12575	CN(C)c1cccc(NC=S)c1
11.7799997329712	QSARToolbox	0	-1	CN(C)c1cccc(NC=S)c1	CN(C)c1cccc([N-]C=S)c1	mol12575	CN(C)c1cccc(NC=S)c1
11.96	Datawarrior	0	-1	CN(C)c1ccc(NC=S)cc1	CN(C)c1ccc([N-]C=S)cc1	mol12577	CN(C)c1ccc(NC=S)cc1
11.960000038147	QSARToolbox	0	-1	CN(C)c1ccc(NC=S)cc1	CN(C)c1ccc([N-]C=S)cc1	mol12577	CN(C)c1ccc(NC=S)cc1
7.97	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc(Cl)c1	CN(C)/C=N/c1cccc(Cl)c1	mol12578	CN(C)/C=N/c1cccc(Cl)c1
8.08	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc(Br)c1	CN(C)/C=N/c1cccc(Br)c1	mol12579	CN(C)/C=N/c1cccc(Br)c1
3.3	Datawarrior	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1
3.04	AttenGpKa training set	1	0	C[NH+](C)c1ccc(SC#N)cc1	CN(C)c1ccc(SC#N)cc1	mol12580	CN(C)c1ccc(SC#N)cc1
8.46	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc(Cl)cc1	CN(C)/C=N/c1ccc(Cl)cc1	mol12581	CN(C)/C=N/c1ccc(Cl)cc1
8.1	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc(Br)cc1	CN(C)/C=N/c1ccc(Br)cc1	mol12582	CN(C)/C=N/c1ccc(Br)cc1
-0.56	Datawarrior	1	0	Cn1c[nH+]c(C(=O)O)c1C(=O)O	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
8.0	Datawarrior	-1	-2	Cn1c[nH+]c(C(=O)[O-])c1C(=O)[O-],Cn1cnc(C(=O)O)c1C(=O)[O-],Cn1cnc(C(=O)[O-])c1C(=O)O	Cn1cnc(C(=O)[O-])c1C(=O)[O-]	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
3.9	Datawarrior	0	-1	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	Cn1c[nH+]c(C(=O)[O-])c1C(=O)[O-],Cn1cnc(C(=O)O)c1C(=O)[O-],Cn1cnc(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
-0.88	Datawarrior	1	0	Cn1c[nH+]c(C(=O)O)c1C(=O)O	Cn1cnc(C(=O)O)c1C(=O)O,Cn1c[nH+]c(C(=O)O)c1C(=O)[O-],Cn1c[nH+]c(C(=O)[O-])c1C(=O)O	mol12583	Cn1cnc(C(=O)O)c1C(=O)O
3.93	Datawarrior	0	-1	O=C(O)C[C@@H]1NC(=O)CNC1=O	O=C([O-])C[C@@H]1NC(=O)CNC1=O	mol12584	O=C(O)CC1NC(=O)CNC1=O
3.9300001	OCHEM	0	-1	O=C(O)C[C@@H]1NC(=O)CNC1=O	O=C([O-])C[C@@H]1NC(=O)CNC1=O	mol12584	O=C(O)CC1NC(=O)CNC1=O
3.0	Datawarrior	0	-1	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)[O-]	mol12585	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O
9.05	Datawarrior	0	-1	CCC(=O)c1cc(C(C)=O)n[nH]1	CCC(=O)c1cc(C(C)=O)n[n-]1	mol12586	CCC(=O)c1cc(C(C)=O)n[nH]1
9.0500002	OCHEM	0	-1	CCC(=O)c1cc(C(C)=O)n[nH]1	CCC(=O)c1cc(C(C)=O)n[n-]1	mol12586	CCC(=O)c1cc(C(C)=O)n[nH]1
10.1	Datawarrior	0	-1	NC(=O)C(=NO)c1ccccc1	NC(=O)C(=N[O-])c1ccccc1	mol12587	NC(=O)C(=NO)c1ccccc1
9.55	Datawarrior	0	-1	NC(=O)C(=NO)c1ccccc1	NC(=O)C(=N[O-])c1ccccc1	mol12587	NC(=O)C(=NO)c1ccccc1
9.8249998	OCHEM	0	-1	NC(=O)C(=NO)c1ccccc1	NC(=O)C(=N[O-])c1ccccc1	mol12587	NC(=O)C(=NO)c1ccccc1
8.01	Datawarrior	0	-1	NC(=O)/C=C(\[O-])c1ccc[nH+]c1,NC(=O)/C=C(\O)c1cccnc1	NC(=O)/C=C(\[O-])c1cccnc1	mol12588	NC(=O)/C=C(\O)c1cccnc1
8.61	Datawarrior	0	-1	NC(=O)CC(=O)c1cccnc1	[NH-]C(=O)CC(=O)c1cccnc1,NC(=O)[CH-]C(=O)c1cccnc1	mol12589	NC(=O)CC(=O)c1cccnc1
8.6099997	OCHEM	0	-1	NC(=O)CC(=O)c1cccnc1	[NH-]C(=O)CC(=O)c1cccnc1,NC(=O)[CH-]C(=O)c1cccnc1	mol12589	NC(=O)CC(=O)c1cccnc1
8.60999965667725	QSARToolbox	0	-1	NC(=O)CC(=O)c1cccnc1	[NH-]C(=O)CC(=O)c1cccnc1,NC(=O)[CH-]C(=O)c1cccnc1	mol12589	NC(=O)CC(=O)c1cccnc1
7.36	Datawarrior	0	-1	NC(=O)/C=C(\[O-])c1cc[nH+]cc1,NC(=O)/C=C(\O)c1ccncc1	NC(=O)/C=C(\[O-])c1ccncc1	mol12590	NC(=O)/C=C(\O)c1ccncc1
7.91	Datawarrior	0	-1	NC(=O)CC(=O)c1ccncc1	[NH-]C(=O)CC(=O)c1ccncc1,NC(=O)[CH-]C(=O)c1ccncc1	mol12591	NC(=O)CC(=O)c1ccncc1
7.9099998	OCHEM	0	-1	NC(=O)CC(=O)c1ccncc1	[NH-]C(=O)CC(=O)c1ccncc1,NC(=O)[CH-]C(=O)c1ccncc1	mol12591	NC(=O)CC(=O)c1ccncc1
7.90999984741211	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccncc1	[NH-]C(=O)CC(=O)c1ccncc1,NC(=O)[CH-]C(=O)c1ccncc1	mol12591	NC(=O)CC(=O)c1ccncc1
8.23	Datawarrior	0	-1	NC(=O)/C=C(\O)c1ccccn1,NC(=O)/C=C(\[O-])c1cccc[nH+]1	NC(=O)/C=C(\[O-])c1ccccn1	mol12592	NC(=O)/C=C(\O)c1ccccn1
8.23	Datawarrior	0	-1	NC(=O)CC(=O)c1ccccn1	[NH-]C(=O)CC(=O)c1ccccn1,NC(=O)[CH-]C(=O)c1ccccn1	mol12593	NC(=O)CC(=O)c1ccccn1
8.2299995	OCHEM	0	-1	NC(=O)CC(=O)c1ccccn1	[NH-]C(=O)CC(=O)c1ccccn1,NC(=O)[CH-]C(=O)c1ccccn1	mol12593	NC(=O)CC(=O)c1ccccn1
8.22999954223633	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccccn1	[NH-]C(=O)CC(=O)c1ccccn1,NC(=O)[CH-]C(=O)c1ccccn1	mol12593	NC(=O)CC(=O)c1ccccn1
5.3	Datawarrior	1	0	O=N/C(Cc1ccccc1)=[NH+]\O	O=N/C(Cc1ccccc1)=N\O	mol12594	O=N/C(Cc1ccccc1)=N\O
4.25	Datawarrior	1	0	ONC(Cc1ccccc1)=[NH+]O	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	mol12595	ON=C(Cc1ccccc1)NO
10.7	Datawarrior	0	-1	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	[O-]NC(Cc1ccccc1)=NO,[O-]N=C(Cc1ccccc1)NO	mol12595	ON=C(Cc1ccccc1)NO
10.6999998092651	QSARToolbox	0	-1	ON=C(Cc1ccccc1)NO,[O-]NC(Cc1ccccc1)=[NH+]O	[O-]NC(Cc1ccccc1)=NO,[O-]N=C(Cc1ccccc1)NO	mol12595	ON=C(Cc1ccccc1)NO
7.75	Datawarrior	1	0	OCCN1CC[NH+](CCO)CC1	OCCN1CCN(CCO)CC1	mol12596	OCCN1CCN(CCO)CC1
7.78000020980835	QSARToolbox	1	0	OCCN1CC[NH+](CCO)CC1	OCCN1CCN(CCO)CC1	mol12596	OCCN1CCN(CCO)CC1
7.31	Datawarrior	1	0	CCOC(=O)N1CC[NH+](C)CC1	CCOC(=O)N1CCN(C)CC1	mol1333	CCOC(=O)N1CCN(C)CC1
7.3099999	OCHEM	1	0	CCOC(=O)N1CC[NH+](C)CC1	CCOC(=O)N1CCN(C)CC1	mol1333	CCOC(=O)N1CCN(C)CC1
1.69	Datawarrior	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1cccnc1)C(=O)O,N[C@@H](Cc1ccc[nH+]c1)C(=O)O,[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.26	Datawarrior	0	-1	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
1.6900001	OCHEM	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1cccnc1)C(=O)O,N[C@@H](Cc1ccc[nH+]c1)C(=O)O,[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.2600002	OCHEM	0	-1	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	N[C@@H](Cc1cccnc1)C(=O)O,[NH3+][C@@H](Cc1cccnc1)C(=O)[O-],N[C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.42	Datawarrior	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.4200001	OCHEM	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.42000007629395	QSARToolbox	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
9.45	AttenGpKa training set	1	0	[NH3+]CCc1ccc([N+](=O)[O-])cc1	NCCc1ccc([N+](=O)[O-])cc1	mol12598	NCCc1ccc([N+](=O)[O-])cc1
2.94	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1,N[C@H](CC(=O)O)c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1
1.3	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1,N[C@H](CC(=O)O)c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1
9.22	Datawarrior	0	-1	N[C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1ccccn1,N[C@H](CC(=O)[O-])c1cccc[nH+]1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
9.2200003	OCHEM	0	-1	N[C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1ccccn1,N[C@H](CC(=O)[O-])c1cccc[nH+]1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
9.22000026702881	QSARToolbox	0	-1	N[C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1ccccn1,N[C@H](CC(=O)[O-])c1cccc[nH+]1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
9.22	Datawarrior	0	-1	N[C@@H](Cc1cc[nH+]cc1)C(=O)[O-],N[C@@H](Cc1ccncc1)C(=O)O,[NH3+][C@@H](Cc1ccncc1)C(=O)[O-]	N[C@@H](Cc1ccncc1)C(=O)[O-]	mol12600	NC(Cc1ccncc1)C(=O)O
9.2200003	OCHEM	0	-1	N[C@@H](Cc1cc[nH+]cc1)C(=O)[O-],N[C@@H](Cc1ccncc1)C(=O)O,[NH3+][C@@H](Cc1ccncc1)C(=O)[O-]	N[C@@H](Cc1ccncc1)C(=O)[O-]	mol12600	NC(Cc1ccncc1)C(=O)O
9.22000026702881	QSARToolbox	0	-1	N[C@@H](Cc1cc[nH+]cc1)C(=O)[O-],N[C@@H](Cc1ccncc1)C(=O)O,[NH3+][C@@H](Cc1ccncc1)C(=O)[O-]	N[C@@H](Cc1ccncc1)C(=O)[O-]	mol12600	NC(Cc1ccncc1)C(=O)O
2.08	Datawarrior	2	1	Cc1cc(C(N)=[OH+])cc(C)[n+]1O	Cc1cc(C(N)=O)cc(C)[n+]1O	mol12601	Cc1cc(C(N)=O)cc(C)[n+]1O
2.0799999	OCHEM	2	1	Cc1cc(C(N)=[OH+])cc(C)[n+]1O	Cc1cc(C(N)=O)cc(C)[n+]1O	mol12601	Cc1cc(C(N)=O)cc(C)[n+]1O
8.02	Datawarrior	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.38	Datawarrior	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.32	Datawarrior	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.38	OCHEM	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.11	OCHEM	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.34	OCHEM	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.0200005	OCHEM	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.36999988555908	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.01000022888184	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.6300001144409	QSARToolbox	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.1300001144409	QSARToolbox	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.53999996185303	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.21000003814697	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.30999994277954	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.135	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
10.55333333	AttenGpKa training set	0	-1	Cc1ncc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1[O-],Cc1[nH+]cc(CO)c(CN)c1[O-]	Cc1ncc(CO)c(CN)c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
3.463333333	AttenGpKa training set	2	1	Cc1[nH+]cc(CO)c(C[NH3+])c1O	Cc1[nH+]cc(CO)c(CN)c1O,Cc1ncc(CO)c(C[NH3+])c1O,Cc1[nH+]cc(CO)c(C[NH3+])c1[O-]	mol12602	Cc1ncc(CO)c(CN)c1O
8.84	Datawarrior	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
8.8400002	OCHEM	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
8.84000015258789	QSARToolbox	0	-1	N#Cc1cccc(S(N)(=O)=O)c1	N#Cc1cccc(S([NH-])(=O)=O)c1	mol12603	N#Cc1cccc(S(N)(=O)=O)c1
8.19	Datawarrior	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
8.1899996	OCHEM	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
8.1899995803833	QSARToolbox	1	0	[NH3+]Cc1cc(Cl)ccc1[N+](=O)[O-]	NCc1cc(Cl)ccc1[N+](=O)[O-]	mol12604	NCc1cc(Cl)ccc1[N+](=O)[O-]
10.3	Datawarrior	0	-1	O=[N+]([O-])c1cccc(NC=S)c1	O=[N+]([O-])c1cccc([N-]C=S)c1	mol12605	O=[N+]([O-])c1cccc(NC=S)c1
10.3000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(NC=S)c1	O=[N+]([O-])c1cccc([N-]C=S)c1	mol12605	O=[N+]([O-])c1cccc(NC=S)c1
10.11	Datawarrior	0	-1	O=[N+]([O-])c1ccc(NC=S)cc1	O=[N+]([O-])c1ccc([N-]C=S)cc1	mol12606	O=[N+]([O-])c1ccc(NC=S)cc1
10.1099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NC=S)cc1	O=[N+]([O-])c1ccc([N-]C=S)cc1	mol12606	O=[N+]([O-])c1ccc(NC=S)cc1
11.84	Datawarrior	0	-1	NC(=S)c1ccc([N+](=O)[O-])cc1	[NH-]C(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
11.8400001525879	QSARToolbox	0	-1	NC(=S)c1ccc([N+](=O)[O-])cc1	[NH-]C(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
-4.02	AttenGpKa training set	1	0	NC(=[SH+])c1ccc([N+](=O)[O-])cc1	NC(=S)c1ccc([N+](=O)[O-])cc1	mol12607	NC(=S)c1ccc([N+](=O)[O-])cc1
8.34	Datawarrior	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
8.3400002	OCHEM	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
8.34000015258789	QSARToolbox	1	0	[NH3+]Cc1ccc(Cl)cc1[N+](=O)[O-]	NCc1ccc(Cl)cc1[N+](=O)[O-]	mol12608	NCc1ccc(Cl)cc1[N+](=O)[O-]
2.47	Datawarrior	1	0	CSc1ccc([NH3+])cc1[N+](=O)[O-]	CSc1ccc(N)cc1[N+](=O)[O-]	mol1710	CSc1ccc(N)cc1[N+](=O)[O-]
2.47000002861023	QSARToolbox	1	0	CSc1ccc([NH3+])cc1[N+](=O)[O-]	CSc1ccc(N)cc1[N+](=O)[O-]	mol1710	CSc1ccc(N)cc1[N+](=O)[O-]
-0.28	Datawarrior	1	0	CSc1ccc([NH3+])c([N+](=O)[O-])c1	CSc1ccc(N)c([N+](=O)[O-])c1	mol1709	CSc1ccc(N)c([N+](=O)[O-])c1
-0.280000001192093	QSARToolbox	1	0	CSc1ccc([NH3+])c([N+](=O)[O-])c1	CSc1ccc(N)c([N+](=O)[O-])c1	mol1709	CSc1ccc(N)c([N+](=O)[O-])c1
11.02	Datawarrior	0	-1	CN(C)/C=[NH+]/c1ccccc1[O-],CN(C)/C=N/c1ccccc1O	CN(C)/C=N/c1ccccc1[O-]	mol12609	CN(C)/C=N/c1ccccc1O
7.41	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1O	CN(C)/C=[NH+]/c1ccccc1[O-],CN(C)/C=N/c1ccccc1O	mol12609	CN(C)/C=N/c1ccccc1O
7.33	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.26	Datawarrior	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.2950001	OCHEM	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.21999979019165	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.44999980926514	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
7.1	AttenGpKa training set	1	0	NC(=O)[C@H]([NH3+])Cc1ccccc1	NC(=O)[C@H](N)Cc1ccccc1	mol12610	NC(=O)C(N)Cc1ccccc1
5.33	Datawarrior	1	0	NC(=O)CCCc1ccc[nH+]c1	NC(=O)CCCc1cccnc1	mol12611	NC(=O)CCCc1cccnc1
5.3299999	OCHEM	1	0	NC(=O)CCCc1ccc[nH+]c1	NC(=O)CCCc1cccnc1	mol12611	NC(=O)CCCc1cccnc1
5.32999992370606	QSARToolbox	1	0	NC(=O)CCCc1ccc[nH+]c1	NC(=O)CCCc1cccnc1	mol12611	NC(=O)CCCc1cccnc1
7.81	Datawarrior	1	0	Cc1ccccc1NC(=O)C[NH3+]	Cc1ccccc1NC(=O)CN	mol12612	Cc1ccccc1NC(=O)CN
7.8099999	OCHEM	1	0	Cc1ccccc1NC(=O)C[NH3+]	Cc1ccccc1NC(=O)CN	mol12612	Cc1ccccc1NC(=O)CN
6.19000005722046	QSARToolbox	1	0	Cc1ccccc1NC(=O)C[NH3+]	Cc1ccccc1NC(=O)CN	mol12612	Cc1ccccc1NC(=O)CN
5.64	Datawarrior	1	0	NC(=O)CCCc1cc[nH+]cc1	NC(=O)CCCc1ccncc1	mol12613	NC(=O)CCCc1ccncc1
5.6399999	OCHEM	1	0	NC(=O)CCCc1cc[nH+]cc1	NC(=O)CCCc1ccncc1	mol12613	NC(=O)CCCc1ccncc1
5.6399998664856	QSARToolbox	1	0	NC(=O)CCCc1cc[nH+]cc1	NC(=O)CCCc1ccncc1	mol12613	NC(=O)CCCc1ccncc1
3.8	Datawarrior	1	0	CC(C)(C)CC(=O)n1cc[nH+]c1	CC(C)(C)CC(=O)n1ccnc1	mol12614	CC(C)(C)CC(=O)n1ccnc1
3.79999995231628	QSARToolbox	1	0	CC(C)(C)CC(=O)n1cc[nH+]c1	CC(C)(C)CC(=O)n1ccnc1	mol12614	CC(C)(C)CC(=O)n1ccnc1
5.48	Datawarrior	1	0	NC(=O)CCCc1cccc[nH+]1	NC(=O)CCCc1ccccn1	mol12615	NC(=O)CCCc1ccccn1
5.48000001907349	QSARToolbox	1	0	NC(=O)CCCc1cccc[nH+]1	NC(=O)CCCc1ccccn1	mol12615	NC(=O)CCCc1ccccn1
10.23	Datawarrior	0	-1	CN(C)/C=N/c1cccc(O)c1,CN(C)/C=[NH+]/c1cccc([O-])c1	CN(C)/C=N/c1cccc([O-])c1	mol12616	CN(C)/C=N/c1cccc(O)c1
7.88	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc(O)c1	CN(C)/C=N/c1cccc(O)c1,CN(C)/C=[NH+]/c1cccc([O-])c1	mol12616	CN(C)/C=N/c1cccc(O)c1
7.88000011444092	QSARToolbox	1	0	CN(C)/C=[NH+]/c1cccc(O)c1	CN(C)/C=N/c1cccc(O)c1,CN(C)/C=[NH+]/c1cccc([O-])c1	mol12616	CN(C)/C=N/c1cccc(O)c1
11.34	Datawarrior	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
11.5600004196167	QSARToolbox	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
11.4200000762939	QSARToolbox	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
11.38	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/C=N/[O-])cc1,CN(C)c1ccc(/C=N/O)cc1	CN(C)c1ccc(/C=N/[O-])cc1	mol12617	CN(C)c1ccc(/C=N/O)cc1
9.7	Datawarrior	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
7.0	Datawarrior	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
9.6999998	OCHEM	2	1	Cc1cc(C[NH3+])c(O)c(C[NH3+])c1	Cc1cc(CN)c(O)c(C[NH3+])c1,Cc1cc(C[NH3+])c([O-])c(C[NH3+])c1	mol12618	Cc1cc(CN)c(O)c(CN)c1
9.54	Datawarrior	1	0	COc1cc(CN)c(C)cc1[NH3+],COc1cc(C[NH3+])c(C)cc1N	COc1cc(CN)c(C)cc1N	mol12619	COc1cc(CN)c(C)cc1N
4.26	Datawarrior	2	1	COc1cc(C[NH3+])c(C)cc1[NH3+]	COc1cc(CN)c(C)cc1[NH3+],COc1cc(C[NH3+])c(C)cc1N	mol12619	COc1cc(CN)c(C)cc1N
10.54	Datawarrior	0	-1	CN(C)/C=[NH+]/c1ccc([O-])cc1,CN(C)/C=N/c1ccc(O)cc1	CN(C)/C=N/c1ccc([O-])cc1	mol12620	CN(C)/C=N/c1ccc(O)cc1
8.28	Datawarrior	0	-1	CN(C)/C=[NH+]/c1ccc([O-])cc1,CN(C)/C=N/c1ccc(O)cc1	CN(C)/C=N/c1ccc([O-])cc1	mol12620	CN(C)/C=N/c1ccc(O)cc1
8.27999973297119	QSARToolbox	0	-1	CN(C)/C=[NH+]/c1ccc([O-])cc1,CN(C)/C=N/c1ccc(O)cc1	CN(C)/C=N/c1ccc([O-])cc1	mol12620	CN(C)/C=N/c1ccc(O)cc1
10.03	Datawarrior	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
9.97000026702881	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.0900001525879	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.2799997329712	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)cc1	O=[N+]([O-])c1ccc(/C=N/[O-])cc1	mol12622	O=[N+]([O-])c1ccc(/C=N/O)cc1
10.74	Datawarrior	0	-1	O=[N+]([O-])c1cccc(/C=N\O)c1	O=[N+]([O-])c1cccc(/C=N\[O-])c1	mol12623	O=[N+]([O-])c1cccc(/C=N\O)c1
10.7399997711182	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=N\O)c1	O=[N+]([O-])c1cccc(/C=N\[O-])c1	mol12623	O=[N+]([O-])c1cccc(/C=N\O)c1
10.15	Datawarrior	0	-1	O=[N+]([O-])c1cccc(/C=N/O)c1	O=[N+]([O-])c1cccc(/C=N/[O-])c1	mol12624	O=[N+]([O-])c1cccc(/C=N/O)c1
10.1499996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=N/O)c1	O=[N+]([O-])c1cccc(/C=N/[O-])c1	mol12624	O=[N+]([O-])c1cccc(/C=N/O)c1
10.74	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.7399997711182	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.0600004196167	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1/C=N\O	O=[N+]([O-])c1ccccc1/C=N\[O-]	mol12625	O=[N+]([O-])c1ccccc1/C=N\O
10.06	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1/C=N/O	O=[N+]([O-])c1ccccc1/C=N/[O-]	mol12626	O=[N+]([O-])c1ccccc1/C=N/O
-0.33	Datawarrior	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1	O=[N+]([O-])c1ccc(NCO)cc1	mol12627	O=[N+]([O-])c1ccc(NCO)cc1
-0.33000001	OCHEM	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1	O=[N+]([O-])c1ccc(NCO)cc1	mol12627	O=[N+]([O-])c1ccc(NCO)cc1
3.96	Datawarrior	1	0	[NH3+]OCc1ccc([N+](=O)[O-])cc1	NOCc1ccc([N+](=O)[O-])cc1	mol12628	NOCc1ccc([N+](=O)[O-])cc1
3.96000003814697	QSARToolbox	1	0	[NH3+]OCc1ccc([N+](=O)[O-])cc1	NOCc1ccc([N+](=O)[O-])cc1	mol12628	NOCc1ccc([N+](=O)[O-])cc1
8.49	Datawarrior	0	-1	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol12629	NCC(=O)N1CCCC1C(=O)O
2.95	Datawarrior	1	0	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	mol12629	NCC(=O)N1CCCC1C(=O)O
8.4899998	OCHEM	0	-1	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol12629	NCC(=O)N1CCCC1C(=O)O
2.83999991416931	QSARToolbox	1	0	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)O	mol12629	NCC(=O)N1CCCC1C(=O)O
5.94	Datawarrior	0	-1	CN(C)c1nc(/N=N/O)nn1C,CN(C)c1[nH+]c(/N=N/[O-])nn1C,Cn1nc(/N=N/[O-])nc1[NH+](C)C,CN(C)c1nc(/N=N/[O-])[nH+]n1C	CN(C)c1nc(/N=N/[O-])nn1C	mol12630	CN(C)c1nc(/N=N/O)nn1C
5.9400001	OCHEM	0	-1	CN(C)c1nc(/N=N/O)nn1C,CN(C)c1[nH+]c(/N=N/[O-])nn1C,Cn1nc(/N=N/[O-])nc1[NH+](C)C,CN(C)c1nc(/N=N/[O-])[nH+]n1C	CN(C)c1nc(/N=N/[O-])nn1C	mol12630	CN(C)c1nc(/N=N/O)nn1C
5.94000005722046	QSARToolbox	0	-1	CN(C)c1nc(/N=N/O)nn1C,CN(C)c1[nH+]c(/N=N/[O-])nn1C,Cn1nc(/N=N/[O-])nc1[NH+](C)C,CN(C)c1nc(/N=N/[O-])[nH+]n1C	CN(C)c1nc(/N=N/[O-])nn1C	mol12630	CN(C)c1nc(/N=N/O)nn1C
3.22	Datawarrior	0	-1	Cn1nc([N+](=O)[O-])nc1NN=O	Cn1nc([N+](=O)[O-])nc1[N-]N=O	mol12631	Cn1nc([N+](=O)[O-])nc1NN=O
3.22000002861023	QSARToolbox	0	-1	Cn1nc([N+](=O)[O-])nc1NN=O	Cn1nc([N+](=O)[O-])nc1[N-]N=O	mol12631	Cn1nc([N+](=O)[O-])nc1NN=O
9.46	Datawarrior	1	0	CCCC[NH2+]Cc1ccccc1	CCCCNCc1ccccc1	mol12632	CCCCNCc1ccccc1
9.98	Datawarrior	1	0	CCC[NH2+]Cc1ccc(C)cc1	CCCNCc1ccc(C)cc1	mol12633	CCCNCc1ccc(C)cc1
9.9799995	OCHEM	1	0	CCC[NH2+]Cc1ccc(C)cc1	CCCNCc1ccc(C)cc1	mol12633	CCCNCc1ccc(C)cc1
5.2	Datawarrior	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
5.16	OCHEM	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
5.1999998	OCHEM	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
4.92000007629395	QSARToolbox	1	0	CCCCC[NH2+]c1ccccc1	CCCCCNc1ccccc1	mol12634	CCCCCNc1ccccc1
4.17	Datawarrior	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
4.1700001	OCHEM	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
4.17000007629395	QSARToolbox	1	0	CC(C)(C)C[NH2+]c1ccccc1	CC(C)(C)CNc1ccccc1	mol1911	CC(C)(C)CNc1ccccc1
4.88	Datawarrior	1	0	C=CC(C)(C)[NH2+]c1ccccc1	C=CC(C)(C)Nc1ccccc1	mol12635	C=CC(C)(C)Nc1ccccc1
4.8800001	OCHEM	1	0	C=CC(C)(C)[NH2+]c1ccccc1	C=CC(C)(C)Nc1ccccc1	mol12635	C=CC(C)(C)Nc1ccccc1
9.11999988555908	QSARToolbox	1	0	C=CC(C)(C)[NH2+]c1ccccc1	C=CC(C)(C)Nc1ccccc1	mol12635	C=CC(C)(C)Nc1ccccc1
6.55	Datawarrior	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.5500002	OCHEM	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.75	Hunt	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
7.65000009536743	QSARToolbox	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.76000022888184	QSARToolbox	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
6.555	AttenGpKa training set	1	0	CCC(C)(C)[NH2+]c1ccccc1	CCC(C)(C)Nc1ccccc1	mol1083	CCC(C)(C)Nc1ccccc1
4.26	Datawarrior	1	0	C#CC(C)(C)[NH2+]c1ccccc1	C#CC(C)(C)Nc1ccccc1	mol12636	C#CC(C)(C)Nc1ccccc1
4.2600002	OCHEM	1	0	C#CC(C)(C)[NH2+]c1ccccc1	C#CC(C)(C)Nc1ccccc1	mol12636	C#CC(C)(C)Nc1ccccc1
7.3	Datawarrior	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
7.3000002	OCHEM	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
7.30000019073486	QSARToolbox	1	0	Cc1ccc([NH2+]C(C)(C)C)cc1	Cc1ccc(NC(C)(C)C)cc1	mol12637	Cc1ccc(NC(C)(C)C)cc1
11.2	Datawarrior	1	0	CCC(C)(C)[NH2+]C1CCCCC1	CCC(C)(C)NC1CCCCC1	mol12638	CCC(C)(C)NC1CCCCC1
11.1999998092651	QSARToolbox	1	0	CCC(C)(C)[NH2+]C1CCCCC1	CCC(C)(C)NC1CCCCC1	mol12638	CCC(C)(C)NC1CCCCC1
4.19	Datawarrior	1	0	CSCc1cccc(CSC)[nH+]1	CSCc1cccc(CSC)n1	mol12639	CSCc1cccc(CSC)n1
4.1900001	OCHEM	1	0	CSCc1cccc(CSC)[nH+]1	CSCc1cccc(CSC)n1	mol12639	CSCc1cccc(CSC)n1
4.19000005722046	QSARToolbox	1	0	CSCc1cccc(CSC)[nH+]1	CSCc1cccc(CSC)n1	mol12639	CSCc1cccc(CSC)n1
8.11	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
10.28	Datawarrior	0	-1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	[S-]CCNCCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.85	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.8499999	OCHEM	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
5.8899998664856	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.84999990463257	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
8.1	Datawarrior	1	0	CCCSC(=[NH2+])c1ccccc1	CCCSC(=N)c1ccccc1	mol12641	CCCSC(=N)c1ccccc1
8.1000004	OCHEM	1	0	CCCSC(=[NH2+])c1ccccc1	CCCSC(=N)c1ccccc1	mol12641	CCCSC(=N)c1ccccc1
8.10000038146973	QSARToolbox	1	0	CCCSC(=[NH2+])c1ccccc1	CCCSC(=N)c1ccccc1	mol12641	CCCSC(=N)c1ccccc1
8.04	Datawarrior	1	0	CC(C)SC(=[NH2+])c1ccccc1	CC(C)SC(=N)c1ccccc1	mol12642	CC(C)SC(=N)c1ccccc1
8.03999996185303	QSARToolbox	1	0	CC(C)SC(=[NH2+])c1ccccc1	CC(C)SC(=N)c1ccccc1	mol12642	CC(C)SC(=N)c1ccccc1
9.92	Datawarrior	-1	-2	O=C(O)[C@@H]1CCC[C@H](C(=O)[O-])N1,O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])N1	mol12643	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1
2.86999988555908	QSARToolbox	1	0	O=C(O)[C@@H]1CCC[C@H](C(=O)O)[NH2+]1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1,O=C(O)[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	mol12643	O=C(O)[C@@H]1CCC[C@H](C(=O)O)N1
3.3	Datawarrior	0	-1	[NH3+]S(=O)(=O)c1ccsc1C(=O)[O-],NS(=O)(=O)c1ccsc1C(=O)O	NS(=O)(=O)c1ccsc1C(=O)[O-],[NH-]S(=O)(=O)c1ccsc1C(=O)O	mol12644	NS(=O)(=O)c1ccsc1C(=O)O
3.29999995231628	QSARToolbox	0	-1	[NH3+]S(=O)(=O)c1ccsc1C(=O)[O-],NS(=O)(=O)c1ccsc1C(=O)O	NS(=O)(=O)c1ccsc1C(=O)[O-],[NH-]S(=O)(=O)c1ccsc1C(=O)O	mol12644	NS(=O)(=O)c1ccsc1C(=O)O
2.5	Datawarrior	0	-1	CC(=O)N1C[S@@+]([O-])C[C@@H]1C(=O)O	CC(=O)N1C[S@@+]([O-])C[C@@H]1C(=O)[O-]	mol12645	CC(=O)N1C[S+]([O-])CC1C(=O)O
4.07	Datawarrior	0	-1	O=[N+]([O-])c1cccc([Se@@](=O)O)c1	O=[N+]([O-])c1cccc([Se@@](=O)[O-])c1	mol12646	O=[N+]([O-])c1cccc([Se](=O)O)c1
4.0700002	OCHEM	0	-1	O=[N+]([O-])c1cccc([Se@@](=O)O)c1	O=[N+]([O-])c1cccc([Se@@](=O)[O-])c1	mol12646	O=[N+]([O-])c1cccc([Se](=O)O)c1
4.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([Se@@](=O)O)c1	O=[N+]([O-])c1cccc([Se@@](=O)[O-])c1	mol12646	O=[N+]([O-])c1cccc([Se](=O)O)c1
4.0	Datawarrior	0	-1	O=[N+]([O-])c1ccc([Se@@](=O)O)cc1	O=[N+]([O-])c1ccc([Se@@](=O)[O-])cc1	mol12650	O=[N+]([O-])c1ccc([Se](=O)O)cc1
6.16	Datawarrior	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.1599998	OCHEM	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.92000007629395	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98000001907349	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.98999977111816	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.11999988555908	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.96000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.09999990463257	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
5.90999984741211	QSARToolbox	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
6.225	AttenGpKa training set	0	-1	O=S(=O)(O)CCN1CCOCC1,O=S(=O)([O-])CC[NH+]1CCOCC1	O=S(=O)([O-])CCN1CCOCC1	mol12651	O=S(=O)(O)CCN1CCOCC1
3.71	Datawarrior	1	0	COC(=O)Cc1ccccc1[NH3+]	COC(=O)Cc1ccccc1N	mol12652	COC(=O)Cc1ccccc1N
4.59	Datawarrior	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
4.5900002	OCHEM	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
4.59000015258789	QSARToolbox	1	0	COc1ccc([NH+](C)CO)cc1	COc1ccc(N(C)CO)cc1	mol12653	COc1ccc(N(C)CO)cc1
3.43	Datawarrior	1	0	COCc1cccc(COC)[nH+]1	COCc1cccc(COC)n1	mol12654	COCc1cccc(COC)n1
3.4300001	OCHEM	1	0	COCc1cccc(COC)[nH+]1	COCc1cccc(COC)n1	mol12654	COCc1cccc(COC)n1
3.35999989509583	QSARToolbox	1	0	COCc1cccc(COC)[nH+]1	COCc1cccc(COC)n1	mol12654	COCc1cccc(COC)n1
8.85	Datawarrior	0	-1	CC(=O)C(=NO)c1ccccc1	CC(=O)C(=N[O-])c1ccccc1	mol12655	CC(=O)C(=NO)c1ccccc1
8.8500004	OCHEM	0	-1	CC(=O)C(=NO)c1ccccc1	CC(=O)C(=N[O-])c1ccccc1	mol12655	CC(=O)C(=NO)c1ccccc1
8.52	Datawarrior	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
8.5200005	OCHEM	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
8.52000045776367	QSARToolbox	0	-1	Cc1cccc(C(=O)N(C)O)c1	Cc1cccc(C(=O)N(C)[O-])c1	mol12656	Cc1cccc(C(=O)N(C)O)c1
8.5	Datawarrior	0	-1	Cc1ccc(C(=O)N(C)O)cc1	Cc1ccc(C(=O)N(C)[O-])cc1	mol12657	Cc1ccc(C(=O)N(C)O)cc1
8.46	AttenGpKa training set	0	-1	Cc1ccc(C(=O)N(C)O)cc1	Cc1ccc(C(=O)N(C)[O-])cc1	mol12657	Cc1ccc(C(=O)N(C)O)cc1
8.69	Datawarrior	1	0	C[C@H]([NH3+])[C@H](O)c1ccc(O)cc1	C[C@H]([NH3+])[C@H](O)c1ccc([O-])cc1,C[C@H](N)[C@H](O)c1ccc(O)cc1	mol12658	C[C@H](N)[C@H](O)c1ccc(O)cc1
1.77	Datawarrior	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
0.99000001	OCHEM	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.67999994754791	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.87999999523163	QSARToolbox	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
1.68	AttenGpKa training set	0	-1	N#C[C@H](C(=O)O)c1ccccc1	N#C[C@H](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
15.19	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
8.22	AttenGpKa training set	-1	-2	N#C[C@H](C(=O)[O-])c1ccccc1	N#C[C-](C(=O)[O-])c1ccccc1	mol12659	N#CC(C(=O)O)c1ccccc1
2.37	Datawarrior	0	-1	N#C[C@@H](C(=O)O)C1CCCCC1	N#C[C@@H](C(=O)[O-])C1CCCCC1	mol12660	N#CC(C(=O)O)C1CCCCC1
2.3699999	OCHEM	0	-1	N#C[C@@H](C(=O)O)C1CCCCC1	N#C[C@@H](C(=O)[O-])C1CCCCC1	mol12660	N#CC(C(=O)O)C1CCCCC1
2.36999988555908	QSARToolbox	0	-1	N#C[C@@H](C(=O)O)C1CCCCC1	N#C[C@@H](C(=O)[O-])C1CCCCC1	mol12660	N#CC(C(=O)O)C1CCCCC1
0.99	Datawarrior	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.7	Datawarrior	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
0.990000009536743	QSARToolbox	0	-1	N#CC(=C(O)O)c1ccccc1	N#CC(=C([O-])O)c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.69999980926514	QSARToolbox	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
8.61	AttenGpKa training set	-1	-2	N#CC(=C([O-])O)c1ccccc1	N#CC(=C([O-])[O-])c1ccccc1	mol12661	N#CC(=C(O)O)c1ccccc1
4.09	Datawarrior	0	-1	N#CCc1ccc(C(=O)O)cc1	N#CCc1ccc(C(=O)[O-])cc1	mol12662	N#CCc1ccc(C(=O)O)cc1
4.0900002	OCHEM	0	-1	N#CCc1ccc(C(=O)O)cc1	N#CCc1ccc(C(=O)[O-])cc1	mol12662	N#CCc1ccc(C(=O)O)cc1
4.065	AttenGpKa training set	0	-1	N#CCc1ccc(C(=O)O)cc1	N#CCc1ccc(C(=O)[O-])cc1	mol12662	N#CCc1ccc(C(=O)O)cc1
9.02	Datawarrior	1	0	COc1ccc([C@@H](O)C[NH3+])cc1	COc1ccc([C@@H](O)CN)cc1	mol12663	COc1ccc(C(O)CN)cc1
9.0200005	OCHEM	1	0	COc1ccc([C@@H](O)C[NH3+])cc1	COc1ccc([C@@H](O)CN)cc1	mol12663	COc1ccc(C(O)CN)cc1
9.02000045776367	QSARToolbox	1	0	COc1ccc([C@@H](O)C[NH3+])cc1	COc1ccc([C@@H](O)CN)cc1	mol12663	COc1ccc(C(O)CN)cc1
4.25	Datawarrior	1	0	CCOC(=O)Cc1cccc[nH+]1	CCOC(=O)Cc1ccccn1	mol12664	CCOC(=O)Cc1ccccn1
2.3	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.21	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.17	Datawarrior	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.14	Datawarrior	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.2550001	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.1549997	OCHEM	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.2	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.23	OCHEM	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.16	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.1	OCHEM	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
1.83000004291534	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.1800000667572	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
1.24000000953674	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
11.4200000762939	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.14999961853027	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
12.3100004196167	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.18000030517578	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
8.97000026702881	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.21000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.03999996185303	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.15999984741211	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.3100004196167	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.25	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
3.29999995231628	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.35999989509583	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.23999977111816	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
5.30000019073486	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
2.00999999046326	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.32999992370606	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.08	Settimo	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol1	NC(Cc1ccccc1)C(=O)O
9.64	Datawarrior	0	-1	C[C@H]1CCCCC1=[NH+]CC(=O)[O-],C[C@H]1CCCCC1=NCC(=O)O	C[C@H]1CCCCC1=NCC(=O)[O-]	mol12666	CC1CCCCC1=NCC(=O)O
9.6400003	OCHEM	0	-1	C[C@H]1CCCCC1=[NH+]CC(=O)[O-],C[C@H]1CCCCC1=NCC(=O)O	C[C@H]1CCCCC1=NCC(=O)[O-]	mol12666	CC1CCCCC1=NCC(=O)O
9.0	Datawarrior	0	-1	C[C@]([NH3+])(C(=O)[O-])c1ccccc1,C[C@](N)(C(=O)O)c1ccccc1	C[C@](N)(C(=O)[O-])c1ccccc1	mol12667	CC(N)(C(=O)O)c1ccccc1
7.7	Datawarrior	0	-1	C[NH2+]CC(=O)c1ccc([O-])cc1,CNCC(=O)c1ccc(O)cc1	CNCC(=O)c1ccc([O-])cc1	mol12668	CNCC(=O)c1ccc(O)cc1
7.6999998	OCHEM	0	-1	C[NH2+]CC(=O)c1ccc([O-])cc1,CNCC(=O)c1ccc(O)cc1	CNCC(=O)c1ccc([O-])cc1	mol12668	CNCC(=O)c1ccc(O)cc1
3.43	Datawarrior	1	0	C[N+]1(CCC(=O)O)CCCCC1	C[N+]1(CCC(=O)[O-])CCCCC1	mol12669	C[N+]1(CCC(=O)O)CCCCC1
3.4300001	OCHEM	1	0	C[N+]1(CCC(=O)O)CCCCC1	C[N+]1(CCC(=O)[O-])CCCCC1	mol12669	C[N+]1(CCC(=O)O)CCCCC1
9.62	Datawarrior	0	-1	Cc1ccc(S(N)(=O)=O)cc1C	Cc1ccc(S([NH-])(=O)=O)cc1C	mol12670	Cc1ccc(S(N)(=O)=O)cc1C
9.6199999	OCHEM	0	-1	Cc1ccc(S(N)(=O)=O)cc1C	Cc1ccc(S([NH-])(=O)=O)cc1C	mol12670	Cc1ccc(S(N)(=O)=O)cc1C
8.94	Datawarrior	0	-1	NS(=O)(=O)c1ccc(Cl)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol12673	NS(=O)(=O)c1ccc(Cl)c(Cl)c1
8.9399996	OCHEM	0	-1	NS(=O)(=O)c1ccc(Cl)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol12673	NS(=O)(=O)c1ccc(Cl)c(Cl)c1
9.27	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol12673	NS(=O)(=O)c1ccc(Cl)c(Cl)c1
4.29	Datawarrior	1	0	COCC[NH2+]c1cccc(C)c1	COCCNc1cccc(C)c1	mol12674	COCCNc1cccc(C)c1
4.28999996185303	QSARToolbox	1	0	COCC[NH2+]c1cccc(C)c1	COCCNc1cccc(C)c1	mol12674	COCCNc1cccc(C)c1
4.64	Datawarrior	1	0	COCC[NH2+]c1ccc(C)cc1	COCCNc1ccc(C)cc1	mol12675	COCCNc1ccc(C)cc1
4.6399999	OCHEM	1	0	COCC[NH2+]c1ccc(C)cc1	COCCNc1ccc(C)cc1	mol12675	COCCNc1ccc(C)cc1
4.6399998664856	QSARToolbox	1	0	COCC[NH2+]c1ccc(C)cc1	COCCNc1ccc(C)cc1	mol12675	COCCNc1ccc(C)cc1
4.81	Datawarrior	1	0	COCC[NH+](C)c1ccccc1	COCCN(C)c1ccccc1	mol12676	COCCN(C)c1ccccc1
4.8099999	OCHEM	1	0	COCC[NH+](C)c1ccccc1	COCCN(C)c1ccccc1	mol12676	COCCN(C)c1ccccc1
4.80999994277954	QSARToolbox	1	0	COCC[NH+](C)c1ccccc1	COCCN(C)c1ccccc1	mol12676	COCCN(C)c1ccccc1
9.96	Datawarrior	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
10.252	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.73	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.6766663	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.3	OCHEM	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
10.1400003433228	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.96000003814697	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.48999977111816	QSARToolbox	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.65	Settimo	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.58	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	CN[C@@H](C)[C@H](O)c1ccccc1	mol110	CNC(C)C(O)c1ccccc1
9.61	Datawarrior	1	0	C[NH2+][C@H](C)[C@H](O)c1ccccc1	CN[C@H](C)[C@H](O)c1ccccc1	mol12677	CN[C@H](C)[C@H](O)c1ccccc1
5.72	Datawarrior	1	0	OCCCCCc1ccc[nH+]c1	OCCCCCc1cccnc1	mol12678	OCCCCCc1cccnc1
5.7199998	OCHEM	1	0	OCCCCCc1ccc[nH+]c1	OCCCCCc1cccnc1	mol12678	OCCCCCc1cccnc1
5.71999979019165	QSARToolbox	1	0	OCCCCCc1ccc[nH+]c1	OCCCCCc1cccnc1	mol12678	OCCCCCc1cccnc1
9.0	Datawarrior	1	0	C[NH2+]CCC(=O)c1ccccc1	CNCCC(=O)c1ccccc1	mol12679	CNCCC(=O)c1ccccc1
8.78	Datawarrior	1	0	C[NH+](C)Cc1ccccc1CO	CN(C)Cc1ccccc1CO	mol12680	CN(C)Cc1ccccc1CO
8.7799997	OCHEM	1	0	C[NH+](C)Cc1ccccc1CO	CN(C)Cc1ccccc1CO	mol12680	CN(C)Cc1ccccc1CO
8.77999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1CO	CN(C)Cc1ccccc1CO	mol12680	CN(C)Cc1ccccc1CO
4.04	Datawarrior	1	0	CCOCC[NH2+]c1ccccc1	CCOCCNc1ccccc1	mol12681	CCOCCNc1ccccc1
4.03999996185303	QSARToolbox	1	0	CCOCC[NH2+]c1ccccc1	CCOCCNc1ccccc1	mol12681	CCOCCNc1ccccc1
6.04	Datawarrior	1	0	OCCCCCc1cc[nH+]cc1	OCCCCCc1ccncc1	mol12682	OCCCCCc1ccncc1
6.03999996185303	QSARToolbox	1	0	OCCCCCc1cc[nH+]cc1	OCCCCCc1ccncc1	mol12682	OCCCCCc1ccncc1
5.93	Datawarrior	1	0	OCCCCCc1cccc[nH+]1	OCCCCCc1ccccn1	mol12683	OCCCCCc1ccccn1
5.9299998	OCHEM	1	0	OCCCCCc1cccc[nH+]1	OCCCCCc1ccccn1	mol12683	OCCCCCc1ccccn1
5.92999982833862	QSARToolbox	1	0	OCCCCCc1cccc[nH+]1	OCCCCCc1ccccn1	mol12683	OCCCCCc1ccccn1
8.2	Datawarrior	1	0	Cc1ccc([N+](C)(C)C)cc1O	Cc1ccc([N+](C)(C)C)cc1[O-]	mol12684	Cc1ccc([N+](C)(C)C)cc1O
8.1999998	OCHEM	1	0	Cc1ccc([N+](C)(C)C)cc1O	Cc1ccc([N+](C)(C)C)cc1[O-]	mol12684	Cc1ccc([N+](C)(C)C)cc1O
8.19999980926514	QSARToolbox	1	0	Cc1ccc([N+](C)(C)C)cc1O	Cc1ccc([N+](C)(C)C)cc1[O-]	mol12684	Cc1ccc([N+](C)(C)C)cc1O
8.2	Datawarrior	1	0	Cc1cc(O)cc([N+](C)(C)C)c1	Cc1cc([O-])cc([N+](C)(C)C)c1	mol12685	Cc1cc(O)cc([N+](C)(C)C)c1
8.1999998	OCHEM	1	0	Cc1cc(O)cc([N+](C)(C)C)c1	Cc1cc([O-])cc([N+](C)(C)C)c1	mol12685	Cc1cc(O)cc([N+](C)(C)C)c1
8.19999980926514	QSARToolbox	1	0	Cc1cc(O)cc([N+](C)(C)C)c1	Cc1cc([O-])cc([N+](C)(C)C)c1	mol12685	Cc1cc(O)cc([N+](C)(C)C)c1
4.53	Datawarrior	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
4.5300002	OCHEM	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
4.43	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccccc1	CC[N+]([O-])(CC)c1ccccc1	mol12686	CC[N+](O)(CC)c1ccccc1
8.89	Datawarrior	1	0	CCC[NH+]1CC(O[Si](C)(C)C)C1	CCCN1CC(O[Si](C)(C)C)C1	mol12687	CCCN1CC(O[Si](C)(C)C)C1
8.8900003	OCHEM	1	0	CCC[NH+]1CC(O[Si](C)(C)C)C1	CCCN1CC(O[Si](C)(C)C)C1	mol12687	CCCN1CC(O[Si](C)(C)C)C1
8.89000034332275	QSARToolbox	1	0	CCC[NH+]1CC(O[Si](C)(C)C)C1	CCCN1CC(O[Si](C)(C)C)C1	mol12687	CCCN1CC(O[Si](C)(C)C)C1
11.96	Datawarrior	0	-1	COc1ccc(NC(C)=S)cc1	COc1ccc([N-]C(C)=S)cc1	mol12688	COc1ccc(NC(C)=S)cc1
11.960000038147	QSARToolbox	0	-1	COc1ccc(NC(C)=S)cc1	COc1ccc([N-]C(C)=S)cc1	mol12688	COc1ccc(NC(C)=S)cc1
5.3	Datawarrior	1	0	COc1ccc([NH2+]CCS)cc1	COc1ccc([NH2+]CC[S-])cc1,COc1ccc(NCCS)cc1	mol12689	COc1ccc(NCCS)cc1
5.3000002	OCHEM	1	0	COc1ccc([NH2+]CCS)cc1	COc1ccc([NH2+]CC[S-])cc1,COc1ccc(NCCS)cc1	mol12689	COc1ccc(NCCS)cc1
8.69999980926514	QSARToolbox	0	-1	COc1ccc([NH2+]CC[S-])cc1,COc1ccc(NCCS)cc1	COc1ccc(NCC[S-])cc1	mol12689	COc1ccc(NCCS)cc1
5.18	Datawarrior	1	0	COc1cccc([NH2+]CCS)c1	COc1cccc([NH2+]CC[S-])c1,COc1cccc(NCCS)c1	mol12690	COc1cccc(NCCS)c1
5.1799998	OCHEM	1	0	COc1cccc([NH2+]CCS)c1	COc1cccc([NH2+]CC[S-])c1,COc1cccc(NCCS)c1	mol12690	COc1cccc(NCCS)c1
8.81999969482422	QSARToolbox	0	-1	COc1cccc([NH2+]CC[S-])c1,COc1cccc(NCCS)c1	COc1cccc(NCC[S-])c1	mol12690	COc1cccc(NCCS)c1
3.3	Datawarrior	1	0	COCC[NH2+]c1ccc(Cl)cc1	COCCNc1ccc(Cl)cc1	mol12691	COCCNc1ccc(Cl)cc1
3.29999995231628	QSARToolbox	1	0	COCC[NH2+]c1ccc(Cl)cc1	COCCNc1ccc(Cl)cc1	mol12691	COCCNc1ccc(Cl)cc1
8.12	Datawarrior	1	0	C[NH+](C)Cc1cc(F)ccc1O	CN(C)Cc1cc(F)ccc1O,C[NH+](C)Cc1cc(F)ccc1[O-]	mol12692	CN(C)Cc1cc(F)ccc1O
8.1199999	OCHEM	1	0	C[NH+](C)Cc1cc(F)ccc1O	CN(C)Cc1cc(F)ccc1O,C[NH+](C)Cc1cc(F)ccc1[O-]	mol12692	CN(C)Cc1cc(F)ccc1O
10.71	Datawarrior	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
7.58	Datawarrior	1	0	C[NH+](C)Cc1cc(Br)ccc1O	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
7.5799999	OCHEM	1	0	C[NH+](C)Cc1cc(Br)ccc1O	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
10.62	AttenGpKa training set	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
5.4	Datawarrior	0	-1	CC1(C)CC(=O)C(=NO)C(=O)C1	CC1(C)CC(=O)C(=N[O-])C(=O)C1	mol12694	CC1(C)CC(=O)C(=NO)C(=O)C1
5.4000001	OCHEM	0	-1	CC1(C)CC(=O)C(=NO)C(=O)C1	CC1(C)CC(=O)C(=N[O-])C(=O)C1	mol12694	CC1(C)CC(=O)C(=NO)C(=O)C1
5.40000009536743	QSARToolbox	0	-1	CC1(C)CC(=O)C(=NO)C(=O)C1	CC1(C)CC(=O)C(=N[O-])C(=O)C1	mol12694	CC1(C)CC(=O)C(=NO)C(=O)C1
3.75	Datawarrior	0	-1	NC(=O)c1ccccc1C(=O)O	NC(=O)c1ccccc1C(=O)[O-]	mol12695	NC(=O)c1ccccc1C(=O)O
8.35	Datawarrior	0	-1	CC(=NO)c1ccc(O)cc1O,CC(=[NH+]O)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc(O)cc1[O-]	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
9.72	Datawarrior	-1	-2	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	CC(=N[O-])c1ccc([O-])cc1O,CC(=N[O-])c1ccc(O)cc1[O-],CC(=NO)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
9.0349998	OCHEM	0	-1	CC(=NO)c1ccc(O)cc1O,CC(=[NH+]O)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc(O)cc1[O-]	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
8.35000038146973	QSARToolbox	0	-1	CC(=NO)c1ccc(O)cc1O,CC(=[NH+]O)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc(O)cc1[O-]	CC(=NO)c1ccc(O)cc1[O-],CC(=N[O-])c1ccc(O)cc1O,CC(=NO)c1ccc([O-])cc1O,CC(=[NH+]O)c1ccc([O-])cc1[O-]	mol12696	CC(=NO)c1ccc(O)cc1O
2.85	Datawarrior	1	0	C[C@H]1CC(C(=O)O)=[N+](O)C1(C)C	C[C@H]1CC(C(=O)O)=[N+]([O-])C1(C)C,C[C@H]1CC(C(=O)[O-])=[N+](O)C1(C)C	mol12697	CC1CC(C(=O)O)=[N+]([O-])C1(C)C
2.8499999	OCHEM	1	0	C[C@H]1CC(C(=O)O)=[N+](O)C1(C)C	C[C@H]1CC(C(=O)O)=[N+]([O-])C1(C)C,C[C@H]1CC(C(=O)[O-])=[N+](O)C1(C)C	mol12697	CC1CC(C(=O)O)=[N+]([O-])C1(C)C
9.05	Datawarrior	0	-1	O=[N+]([O-])/C=C/c1cccc(O)c1	O=[N+]([O-])/C=C/c1cccc([O-])c1	mol12698	O=[N+]([O-])/C=C/c1cccc(O)c1
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])/C=C/c1cccc(O)c1	O=[N+]([O-])/C=C/c1cccc([O-])c1	mol12698	O=[N+]([O-])/C=C/c1cccc(O)c1
7.98	Datawarrior	0	-1	Cc1cc(C)c(O)c([N+](=O)[O-])c1	Cc1cc(C)c([O-])c([N+](=O)[O-])c1	mol12699	Cc1cc(C)c(O)c([N+](=O)[O-])c1
7.98999977111816	QSARToolbox	0	-1	Cc1cc(C)c(O)c([N+](=O)[O-])c1	Cc1cc(C)c([O-])c([N+](=O)[O-])c1	mol12699	Cc1cc(C)c(O)c([N+](=O)[O-])c1
5.19	Datawarrior	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
5.1900001	OCHEM	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
4.97	AttenGpKa training set	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
7.98	Datawarrior	0	-1	O=[N+]([O-])/C=C/c1ccc(O)cc1	O=[N+]([O-])/C=C/c1ccc([O-])cc1	mol12701	O=[N+]([O-])/C=C/c1ccc(O)cc1
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])/C=C/c1ccc(O)cc1	O=[N+]([O-])/C=C/c1ccc([O-])cc1	mol12701	O=[N+]([O-])/C=C/c1ccc(O)cc1
8.25	Datawarrior	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
8.24	OCHEM	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
8.23999977111816	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1[N+](=O)[O-]	Cc1cc([O-])cc(C)c1[N+](=O)[O-]	mol1433	Cc1cc(O)cc(C)c1[N+](=O)[O-]
-0.01	Datawarrior	1	0	Cc1cc(C(=O)O)cc(C)[n+]1O	Cc1cc(C(=O)O)cc(C)[n+]1[O-],Cc1cc(C(=O)[O-])cc(C)[n+]1O	mol12702	Cc1cc(C(=O)O)cc(C)[n+]1O
-0.0099999998	OCHEM	1	0	Cc1cc(C(=O)O)cc(C)[n+]1O	Cc1cc(C(=O)O)cc(C)[n+]1[O-],Cc1cc(C(=O)[O-])cc(C)[n+]1O	mol12702	Cc1cc(C(=O)O)cc(C)[n+]1O
10.95	Datawarrior	-1	-2	O=C([O-])C(=NO)c1ccccc1,O=C(O)C(=N[O-])c1ccccc1	O=C([O-])C(=N[O-])c1ccccc1	mol12703	O=C(O)C(=NO)c1ccccc1
11.63	Datawarrior	-1	-2	O=C([O-])C(=NO)c1ccccc1,O=C(O)C(=N[O-])c1ccccc1	O=C([O-])C(=N[O-])c1ccccc1	mol12703	O=C(O)C(=NO)c1ccccc1
11.29	OCHEM	-1	-2	O=C([O-])C(=NO)c1ccccc1,O=C(O)C(=N[O-])c1ccccc1	O=C([O-])C(=N[O-])c1ccccc1	mol12703	O=C(O)C(=NO)c1ccccc1
10.23	Datawarrior	0	-1	O=[N+]([O-])c1cc(Cl)ccc1[Se]O	O=[N+]([O-])c1cc(Cl)ccc1[Se][O-]	mol12704	O=[N+]([O-])c1cc(Cl)ccc1[Se]O
3.7	Datawarrior	0	-1	CCC(=O)c1[nH+]c(C(=O)[O-])cs1,CCC(=O)c1nc(C(=O)O)cs1	CCC(=O)c1nc(C(=O)[O-])cs1	mol12705	CCC(=O)c1nc(C(=O)O)cs1
9.39	Datawarrior	0	-1	COc1cccc(S(N)(=O)=O)c1	COc1cccc(S([NH-])(=O)=O)c1	mol12706	COc1cccc(S(N)(=O)=O)c1
9.3900003	OCHEM	0	-1	COc1cccc(S(N)(=O)=O)c1	COc1cccc(S([NH-])(=O)=O)c1	mol12706	COc1cccc(S(N)(=O)=O)c1
10.71	Datawarrior	0	-1	Cc1ccc([Se]O)c([N+](=O)[O-])c1	Cc1ccc([Se][O-])c([N+](=O)[O-])c1	mol12707	Cc1ccc([Se]O)c([N+](=O)[O-])c1
4.32	Datawarrior	0	-1	O=C([O-])CNCCc1[nH]nn[nH+]1,O=C(O)CNCCc1nnn[nH]1,O=C([O-])CNCCc1n[nH+]n[nH]1,O=C([O-])CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nnn[nH]1	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
9.23	Datawarrior	-1	-2	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	O=C([O-])CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
3.28	Datawarrior	1	0	O=C(O)C[NH2+]CCc1nnn[nH]1,O=C(O)CNCCc1n[nH+]n[nH]1,O=C(O)CNCCc1[nH]nn[nH+]1,O=C([O-])C[NH2+]CCc1[nH]nn[nH+]1,O=C([O-])CNCCc1[nH]n[nH+][nH+]1,O=C([O-])C[NH2+]CCc1n[nH+]n[nH]1,O=C(O)CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nn[nH+][nH]1,O=C([O-])CNCCc1n[nH+][nH+][nH]1,O=C([O-])CNCCc1[nH][nH+]n[nH+]1	O=C([O-])CNCCc1[nH]nn[nH+]1,O=C(O)CNCCc1nnn[nH]1,O=C([O-])CNCCc1n[nH+]n[nH]1,O=C([O-])CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nnn[nH]1	mol12708	O=C(O)CNCCc1nnn[nH]1
3.8	OCHEM	0	-1	O=C([O-])CNCCc1[nH]nn[nH+]1,O=C(O)CNCCc1nnn[nH]1,O=C([O-])CNCCc1n[nH+]n[nH]1,O=C([O-])CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nnn[nH]1	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
9.2299995	OCHEM	-1	-2	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	O=C([O-])CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
4.32000017166138	QSARToolbox	0	-1	O=C([O-])CNCCc1[nH]nn[nH+]1,O=C(O)CNCCc1nnn[nH]1,O=C([O-])CNCCc1n[nH+]n[nH]1,O=C([O-])CNCCc1nn[nH+][nH]1,O=C([O-])C[NH2+]CCc1nnn[nH]1	O=C([O-])CNCCc1nnn[nH]1,O=C(O)CNCCc1nnn[n-]1	mol12708	O=C(O)CNCCc1nnn[nH]1
2.26	Datawarrior	0	-1	Cc1[nH+][nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]	Cc1n[nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[n-]c(C(=O)O)c1[N+](=O)[O-]	mol12710	Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]
2.25999999046326	QSARToolbox	0	-1	Cc1[nH+][nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]	Cc1n[nH]c(C(=O)[O-])c1[N+](=O)[O-],Cc1n[n-]c(C(=O)O)c1[N+](=O)[O-]	mol12710	Cc1n[nH]c(C(=O)O)c1[N+](=O)[O-]
7.35	Datawarrior	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.33	Datawarrior	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.41	Datawarrior	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.38	Datawarrior	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.3499999	OCHEM	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
7.15000009536743	QSARToolbox	1	0	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	COC(=O)[C@H](N)Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
5.40999984741211	QSARToolbox	2	1	COC(=O)[C@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](N)Cc1c[nH]c[nH+]1,COC(=O)[C@H]([NH3+])Cc1c[nH]cn1	mol12711	COC(=O)C(N)Cc1c[nH]cn1
1.84	Datawarrior	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	mol12712	Cn1cncc1CC(N)C(=O)O
6.53	Datawarrior	1	0	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H](N)C(=O)O,Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
8.72	Datawarrior	0	-1	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H](N)C(=O)O,Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@@H](N)C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
8.7200003	OCHEM	0	-1	Cn1c[nH+]cc1C[C@@H](N)C(=O)[O-],Cn1cncc1C[C@@H](N)C(=O)O,Cn1cncc1C[C@@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@@H](N)C(=O)[O-]	mol12712	Cn1cncc1CC(N)C(=O)O
2.0	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	mol12712	Cn1cncc1CC(N)C(=O)O
1.91999995708466	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)O	Cn1c[nH+]cc1C[C@@H]([NH3+])C(=O)[O-],Cn1cncc1C[C@@H]([NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](N)C(=O)O	mol12712	Cn1cncc1CC(N)C(=O)O
4.18	Datawarrior	1	0	N[C@H](Cc1[nH+]c[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc[nH]c1I)C(=O)O,[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
1.65	Datawarrior	2	1	[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)O	N[C@H](Cc1[nH+]c[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc[nH]c1I)C(=O)O,[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
12.4	Datawarrior	-1	-2	N[C@H](Cc1nc[nH]c1I)C(=O)[O-],N[C@H](Cc1nc[n-]c1I)C(=O)O	N[C@H](Cc1nc[n-]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
8.62	Datawarrior	0	-1	N[C@H](Cc1nc[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)[O-],N[C@H](Cc1nc[n-]c1I)C(=O)O	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
8.6199999	OCHEM	0	-1	N[C@H](Cc1nc[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)[O-],N[C@H](Cc1nc[n-]c1I)C(=O)O	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
1.84	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
11.4	Datawarrior	-1	-2	N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)O,N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)O	N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)[O-],N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[n-]c(=S)[n-]1)C(=O)O	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
8.47	Datawarrior	0	-1	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)O,N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)O	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
8.4700003	OCHEM	0	-1	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	N[C@H](Cc1c[n-]c(=S)[nH]1)C(=O)O,N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-],N[C@H](Cc1c[nH]c(=S)[n-]1)C(=O)O	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
1.8400000333786	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	N[C@H](Cc1c[nH]c(=S)[nH]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	mol12714	NC(Cc1c[nH]c(=S)[nH]1)C(=O)O
8.21	Datawarrior	-2	-3	[O-]N=C1CCCC(=N\[O-])/C1=N/O,[O-]/N=C1\C(=NO)CCC\C1=N/[O-]	[O-]N=C1CCCC(=N\[O-])/C1=N/[O-]	mol12715	ON=C1CCCC(=N\O)/C1=N/O
8.12	Datawarrior	-2	-3	[O-]N=C1CCCC(=N\[O-])/C1=N/O,[O-]/N=C1\C(=NO)CCC\C1=N/[O-]	[O-]N=C1CCCC(=N\[O-])/C1=N/[O-]	mol12715	ON=C1CCCC(=N\O)/C1=N/O
12.16	Datawarrior	-1	-2	[O-]N=C1CCC/C(=N\[O-])C1=[NH+]O,[O-]N=C1CCC/C(=N\O)C1=NO,[O-]N=C1CCC/C(=[NH+]\O)C1=N[O-],[O-]N=C1C(=NO)CCC/C1=N\O	[O-]N=C1CCC/C(=N\[O-])C1=NO,[O-]N=C1CCC/C(=N\O)C1=N[O-]	mol12716	ON=C1CCC/C(=N\O)C1=NO
3.92	Datawarrior	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
9.35	Datawarrior	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
3.9200001	OCHEM	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
11.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
15.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
4.82	Datawarrior	0	-1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@@H]1c1ccccc1	mol12719	O=C(O)[C@@H]1C[C@@H]1c1ccccc1
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@@H]1c1ccccc1	mol12719	O=C(O)[C@@H]1C[C@@H]1c1ccccc1
4.95	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@@H]1C[C@@H]1c1ccccc1	mol12719	O=C(O)[C@@H]1C[C@@H]1c1ccccc1
4.54	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.57	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccccc1	O=C([O-])[C@H]1C[C@@H]1c1ccccc1	mol12720	O=C(O)[C@H]1C[C@@H]1c1ccccc1
4.28	Datawarrior	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
4.2800002	OCHEM	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
4.28000020980835	QSARToolbox	0	-1	O=C(O)c1cccc(C2CC2)c1	O=C([O-])c1cccc(C2CC2)c1	mol12721	O=C(O)c1cccc(C2CC2)c1
11.13	Datawarrior	0	-1	O=C1CCC[C@H]2CCCC(=O)[C@H]12	O=C1[CH-]CC[C@@H]2CCCC(=O)[C@@H]12,O=C1CCCC2CCCC(=O)[C-]12	mol12722	O=C1CCCC2CCCC(=O)C12
4.24	Datawarrior	0	-1	O=C(O)c1csc2ccccc12	O=C([O-])c1csc2ccccc12	mol12723	O=C(O)c1csc2ccccc12
4.2399998	OCHEM	0	-1	O=C(O)c1csc2ccccc12	O=C([O-])c1csc2ccccc12	mol12723	O=C(O)c1csc2ccccc12
4.23999977111816	QSARToolbox	0	-1	O=C(O)c1csc2ccccc12	O=C([O-])c1csc2ccccc12	mol12723	O=C(O)c1csc2ccccc12
2.07	Datawarrior	0	-1	O=c1c(O)c1-c1ccc(F)cc1	O=c1c([O-])c1-c1ccc(F)cc1	mol12724	O=c1c(O)c1-c1ccc(F)cc1
2.0699999	OCHEM	0	-1	O=c1c(O)c1-c1ccc(F)cc1	O=c1c([O-])c1-c1ccc(F)cc1	mol12724	O=c1c(O)c1-c1ccc(F)cc1
3.1	Datawarrior	0	-1	O=C(O)c1cc2ccccc2s1	O=C([O-])c1cc2ccccc2s1	mol12725	O=C(O)c1cc2ccccc2s1
3.0999999	OCHEM	0	-1	O=C(O)c1cc2ccccc2s1	O=C([O-])c1cc2ccccc2s1	mol12725	O=C(O)c1cc2ccccc2s1
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2s1	O=C([O-])c1cc2ccccc2s1	mol12725	O=C(O)c1cc2ccccc2s1
9.52	Datawarrior	0	-1	Cc1ccc2ccc(O)cc2c1	Cc1ccc2ccc([O-])cc2c1	mol12728	Cc1ccc2ccc(O)cc2c1
9.5200005	OCHEM	0	-1	Cc1ccc2ccc(O)cc2c1	Cc1ccc2ccc([O-])cc2c1	mol12728	Cc1ccc2ccc(O)cc2c1
9.42	Datawarrior	0	-1	Cc1cccc2ccc(O)cc12	Cc1cccc2ccc([O-])cc12	mol12729	Cc1cccc2ccc(O)cc12
9.4200001	OCHEM	0	-1	Cc1cccc2ccc(O)cc12	Cc1cccc2ccc([O-])cc12	mol12729	Cc1cccc2ccc(O)cc12
9.42000007629395	QSARToolbox	0	-1	Cc1cccc2ccc(O)cc12	Cc1cccc2ccc([O-])cc12	mol12729	Cc1cccc2ccc(O)cc12
9.09	Datawarrior	0	-1	Oc1ccc2ccc(Cl)cc2c1	[O-]c1ccc2ccc(Cl)cc2c1	mol12730	Oc1ccc2ccc(Cl)cc2c1
9.0900002	OCHEM	0	-1	Oc1ccc2ccc(Cl)cc2c1	[O-]c1ccc2ccc(Cl)cc2c1	mol12730	Oc1ccc2ccc(Cl)cc2c1
9.31	Datawarrior	0	-1	Oc1ccc2cc(Cl)ccc2c1	[O-]c1ccc2cc(Cl)ccc2c1	mol12732	Oc1ccc2cc(Cl)ccc2c1
9.3100004	OCHEM	0	-1	Oc1ccc2cc(Cl)ccc2c1	[O-]c1ccc2cc(Cl)ccc2c1	mol12732	Oc1ccc2cc(Cl)ccc2c1
8.69	Datawarrior	0	-1	Oc1ccc2cccc(Cl)c2c1	[O-]c1ccc2cccc(Cl)c2c1	mol12734	Oc1ccc2cccc(Cl)c2c1
8.6899996	OCHEM	0	-1	Oc1ccc2cccc(Cl)c2c1	[O-]c1ccc2cccc(Cl)c2c1	mol12734	Oc1ccc2cccc(Cl)c2c1
8.6899995803833	QSARToolbox	0	-1	Oc1ccc2cccc(Cl)c2c1	[O-]c1ccc2cccc(Cl)c2c1	mol12734	Oc1ccc2cccc(Cl)c2c1
9.23	Datawarrior	0	-1	Oc1ccc2cc(I)ccc2c1	[O-]c1ccc2cc(I)ccc2c1	mol12735	Oc1ccc2cc(I)ccc2c1
9.2299995	OCHEM	0	-1	Oc1ccc2cc(I)ccc2c1	[O-]c1ccc2cc(I)ccc2c1	mol12735	Oc1ccc2cc(I)ccc2c1
8.98	Datawarrior	0	-1	Oc1ccc2cccc(I)c2c1	[O-]c1ccc2cccc(I)c2c1	mol12737	Oc1ccc2cccc(I)c2c1
8.9799995	OCHEM	0	-1	Oc1ccc2cccc(I)c2c1	[O-]c1ccc2cccc(I)c2c1	mol12737	Oc1ccc2cccc(I)c2c1
8.97999954223633	QSARToolbox	0	-1	Oc1ccc2cccc(I)c2c1	[O-]c1ccc2cccc(I)c2c1	mol12737	Oc1ccc2cccc(I)c2c1
9.2	Datawarrior	0	-1	Oc1ccc2cc(Br)ccc2c1	[O-]c1ccc2cc(Br)ccc2c1	mol12738	Oc1ccc2cc(Br)ccc2c1
9.1999998	OCHEM	0	-1	Oc1ccc2cc(Br)ccc2c1	[O-]c1ccc2cc(Br)ccc2c1	mol12738	Oc1ccc2cc(Br)ccc2c1
9.19999980926514	QSARToolbox	0	-1	Oc1ccc2cc(Br)ccc2c1	[O-]c1ccc2cc(Br)ccc2c1	mol12738	Oc1ccc2cc(Br)ccc2c1
8.94	Datawarrior	0	-1	Oc1ccc2cccc(Br)c2c1	[O-]c1ccc2cccc(Br)c2c1	mol12739	Oc1ccc2cccc(Br)c2c1
8.9399996	OCHEM	0	-1	Oc1ccc2cccc(Br)c2c1	[O-]c1ccc2cccc(Br)c2c1	mol12739	Oc1ccc2cccc(Br)c2c1
8.9399995803833	QSARToolbox	0	-1	Oc1ccc2cccc(Br)c2c1	[O-]c1ccc2cccc(Br)c2c1	mol12739	Oc1ccc2cccc(Br)c2c1
4.1	Datawarrior	0	-1	O=c1cc(O)c2ccccc2o1	O=c1cc([O-])c2ccccc2o1	mol12740	O=c1cc(O)c2ccccc2o1
4.0999999	OCHEM	0	-1	O=c1cc(O)c2ccccc2o1	O=c1cc([O-])c2ccccc2o1	mol12740	O=c1cc(O)c2ccccc2o1
5.64	Datawarrior	0	-1	O=C1CC(=O)c2ccccc2O1	O=c1[cH-]c(=O)c2ccccc2o1	mol12741	O=C1CC(=O)c2ccccc2O1
5.6399999	OCHEM	0	-1	O=C1CC(=O)c2ccccc2O1	O=c1[cH-]c(=O)c2ccccc2o1	mol12741	O=C1CC(=O)c2ccccc2O1
4.18	Datawarrior	0	-1	O=C(O)c1coc2ccccc12	O=C([O-])c1coc2ccccc12	mol12742	O=C(O)c1coc2ccccc12
4.1799998	OCHEM	0	-1	O=C(O)c1coc2ccccc12	O=C([O-])c1coc2ccccc12	mol12742	O=C(O)c1coc2ccccc12
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1coc2ccccc12	O=C([O-])c1coc2ccccc12	mol12742	O=C(O)c1coc2ccccc12
2.84	Datawarrior	0	-1	O=C(O)c1cc2ccccc2o1	O=C([O-])c1cc2ccccc2o1	mol12743	O=C(O)c1cc2ccccc2o1
2.8399999	OCHEM	0	-1	O=C(O)c1cc2ccccc2o1	O=C([O-])c1cc2ccccc2o1	mol12743	O=C(O)c1cc2ccccc2o1
2.78999996185303	QSARToolbox	0	-1	O=C(O)c1cc2ccccc2o1	O=C([O-])c1cc2ccccc2o1	mol12743	O=C(O)c1cc2ccccc2o1
3.25	Datawarrior	0	-1	O=C(O)[C@@H]1Cc2ccccc2O1	O=C([O-])[C@@H]1Cc2ccccc2O1	mol12744	O=C(O)C1Cc2ccccc2O1
4.36	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@@H]2C=C[C@H]1C2	O=C([O-])C[C@]1(O)C[C@@H]2C=C[C@H]1C2	mol12745	O=C(O)C[C@]1(O)C[C@@H]2C=C[C@H]1C2
4.36	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@H]2C=C[C@@H]1C2	O=C([O-])C[C@]1(O)C[C@H]2C=C[C@@H]1C2	mol12746	O=C(O)C[C@]1(O)C[C@H]2C=C[C@@H]1C2
4.57	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@H]2CC[C@@H]1C2	O=C([O-])C[C@]1(O)C[C@H]2CC[C@@H]1C2	mol12747	O=C(O)C[C@]1(O)C[C@H]2CC[C@@H]1C2
4.46	Datawarrior	0	-1	O=C(O)C[C@]1(O)C[C@@H]2CC[C@H]1C2	O=C([O-])C[C@]1(O)C[C@@H]2CC[C@H]1C2	mol12748	O=C(O)C[C@]1(O)C[C@@H]2CC[C@H]1C2
6.18	Datawarrior	0	-1	O=c1ccc2ccc(O)cc2o1	O=c1ccc2ccc([O-])cc2o1	mol12749	O=c1ccc2ccc(O)cc2o1
6.1799998	OCHEM	0	-1	O=c1ccc2ccc(O)cc2o1	O=c1ccc2ccc([O-])cc2o1	mol12749	O=c1ccc2ccc(O)cc2o1
6.33	Datawarrior	0	-1	O=C(O)[C@]12CC[C@](O)(CC1)CC2	O=C([O-])[C@]12CC[C@](O)(CC1)CC2	mol12750	O=C(O)C12CCC(O)(CC1)CC2
6.3299999	OCHEM	0	-1	O=C(O)[C@]12CC[C@](O)(CC1)CC2	O=C([O-])[C@]12CC[C@](O)(CC1)CC2	mol12750	O=C(O)C12CCC(O)(CC1)CC2
6.32999992370606	QSARToolbox	0	-1	O=C(O)[C@]12CC[C@](O)(CC1)CC2	O=C([O-])[C@]12CC[C@](O)(CC1)CC2	mol12750	O=C(O)C12CCC(O)(CC1)CC2
7.65	Datawarrior	0	-1	O=S1(=O)C=C(O)c2ccccc21	O=S1(=O)C=C([O-])c2ccccc21	mol12751	O=S1(=O)C=C(O)c2ccccc21
7.6500001	OCHEM	0	-1	O=S1(=O)C=C(O)c2ccccc21	O=S1(=O)C=C([O-])c2ccccc21	mol12751	O=S1(=O)C=C(O)c2ccccc21
7.65000009536743	QSARToolbox	0	-1	O=S1(=O)C=C(O)c2ccccc21	O=S1(=O)C=C([O-])c2ccccc21	mol12751	O=S1(=O)C=C(O)c2ccccc21
6.2	Datawarrior	1	0	Cc1cc(-c2[nH]cc[nH+]2)nn1C,Cc1cc(-c2ncc[nH]2)[nH+]n1C	Cc1cc(-c2ncc[nH]2)nn1C	mol12752	Cc1cc(-c2ncc[nH]2)nn1C
2.0	Datawarrior	2	1	Cc1cc(-c2[nH]cc[nH+]2)[nH+]n1C	Cc1cc(-c2[nH]cc[nH+]2)nn1C,Cc1cc(-c2ncc[nH]2)[nH+]n1C	mol12752	Cc1cc(-c2ncc[nH]2)nn1C
6.1999998	OCHEM	1	0	Cc1cc(-c2[nH]cc[nH+]2)nn1C,Cc1cc(-c2ncc[nH]2)[nH+]n1C	Cc1cc(-c2ncc[nH]2)nn1C	mol12752	Cc1cc(-c2ncc[nH]2)nn1C
4.15	Datawarrior	0	-1	Cc1cccc(-c2nnn[nH]2)c1	Cc1cccc(-c2nnn[n-]2)c1	mol12753	Cc1cccc(-c2nnn[nH]2)c1
4.1500001	OCHEM	0	-1	Cc1cccc(-c2nnn[nH]2)c1	Cc1cccc(-c2nnn[n-]2)c1	mol12753	Cc1cccc(-c2nnn[nH]2)c1
4.15000009536743	QSARToolbox	0	-1	Cc1cccc(-c2nnn[nH]2)c1	Cc1cccc(-c2nnn[n-]2)c1	mol12753	Cc1cccc(-c2nnn[nH]2)c1
4.09	Datawarrior	0	-1	Cc1ccccc1-c1nnn[nH]1	Cc1ccccc1-c1nnn[n-]1	mol12754	Cc1ccccc1-c1nnn[nH]1
4.0900002	OCHEM	0	-1	Cc1ccccc1-c1nnn[nH]1	Cc1ccccc1-c1nnn[n-]1	mol12754	Cc1ccccc1-c1nnn[nH]1
4.09000015258789	QSARToolbox	0	-1	Cc1ccccc1-c1nnn[nH]1	Cc1ccccc1-c1nnn[n-]1	mol12754	Cc1ccccc1-c1nnn[nH]1
2.8	Datawarrior	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
0.4	Datawarrior	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
2.79999995231628	QSARToolbox	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
-0.4	AttenGpKa training set	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
2.93	Datawarrior	1	0	Cc1nc2cnc[nH+]c2nc1C,Cc1nc2c[nH+]cnc2nc1C,Cc1nc2cncnc2[nH+]c1C,Cc1nc2ncncc2[nH+]c1C	Cc1nc2cncnc2nc1C	mol4796	Cc1nc2cncnc2nc1C
2.9300001	OCHEM	1	0	Cc1nc2cnc[nH+]c2nc1C,Cc1nc2c[nH+]cnc2nc1C,Cc1nc2cncnc2[nH+]c1C,Cc1nc2ncncc2[nH+]c1C	Cc1nc2cncnc2nc1C	mol4796	Cc1nc2cncnc2nc1C
2.9300000667572	QSARToolbox	1	0	Cc1nc2cnc[nH+]c2nc1C,Cc1nc2c[nH+]cnc2nc1C,Cc1nc2cncnc2[nH+]c1C,Cc1nc2ncncc2[nH+]c1C	Cc1nc2cncnc2nc1C	mol4796	Cc1nc2cncnc2nc1C
4.91	Datawarrior	1	0	Cn1ccnc1-c1[nH+]ccn1C	Cn1ccnc1-c1nccn1C	mol12756	Cn1ccnc1-c1nccn1C
0.5	Datawarrior	2	1	Cn1cc[nH+]c1-c1[nH+]ccn1C	Cn1ccnc1-c1[nH+]ccn1C	mol12756	Cn1ccnc1-c1nccn1C
4.9099998	OCHEM	1	0	Cn1ccnc1-c1[nH+]ccn1C	Cn1ccnc1-c1nccn1C	mol12756	Cn1ccnc1-c1nccn1C
4.90999984741211	QSARToolbox	1	0	Cn1ccnc1-c1[nH+]ccn1C	Cn1ccnc1-c1nccn1C	mol12756	Cn1ccnc1-c1nccn1C
3.61	Datawarrior	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.6099999	OCHEM	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.60999989509583	QSARToolbox	0	-1	Clc1cccc(-c2nnn[nH]2)c1	Clc1cccc(-c2nnn[n-]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
-2.94	AttenGpKa training set	1	0	Clc1cccc(-c2nn[nH+][nH]2)c1,Clc1cccc(-c2[nH]nn[nH+]2)c1,Clc1cccc(-c2n[nH+]n[nH]2)c1	Clc1cccc(-c2nnn[nH]2)c1	mol12757	Clc1cccc(-c2nnn[nH]2)c1
3.88	Datawarrior	0	-1	Ic1ccc(-c2nnn[nH]2)cc1	Ic1ccc(-c2nnn[n-]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
3.8800001	OCHEM	0	-1	Ic1ccc(-c2nnn[nH]2)cc1	Ic1ccc(-c2nnn[n-]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
3.88000011444092	QSARToolbox	0	-1	Ic1ccc(-c2nnn[nH]2)cc1	Ic1ccc(-c2nnn[n-]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
-2.66	AttenGpKa training set	1	0	Ic1ccc(-c2nn[nH+][nH]2)cc1,Ic1ccc(-c2[nH]nn[nH+]2)cc1,Ic1ccc(-c2n[nH+]n[nH]2)cc1	Ic1ccc(-c2nnn[nH]2)cc1	mol12758	Ic1ccc(-c2nnn[nH]2)cc1
3.82	Datawarrior	0	-1	Brc1cccc(-c2nnn[nH]2)c1	Brc1cccc(-c2nnn[n-]2)c1	mol12759	Brc1cccc(-c2nnn[nH]2)c1
3.8199999	OCHEM	0	-1	Brc1cccc(-c2nnn[nH]2)c1	Brc1cccc(-c2nnn[n-]2)c1	mol12759	Brc1cccc(-c2nnn[nH]2)c1
3.73	Datawarrior	0	-1	Brc1ccc(-c2nnn[nH]2)cc1	Brc1ccc(-c2nnn[n-]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
3.73000001907349	QSARToolbox	0	-1	Brc1ccc(-c2nnn[nH]2)cc1	Brc1ccc(-c2nnn[n-]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
-2.56	AttenGpKa training set	1	0	Brc1ccc(-c2[nH]nn[nH+]2)cc1,Brc1ccc(-c2n[nH+]n[nH]2)cc1,Brc1ccc(-c2nn[nH+][nH]2)cc1	Brc1ccc(-c2nnn[nH]2)cc1	mol12760	Brc1ccc(-c2nnn[nH]2)cc1
3.69	Datawarrior	0	-1	Clc1ccccc1-c1nnn[nH]1	Clc1ccccc1-c1nnn[n-]1	mol12761	Clc1ccccc1-c1nnn[nH]1
3.6900001	OCHEM	0	-1	Clc1ccccc1-c1nnn[nH]1	Clc1ccccc1-c1nnn[n-]1	mol12761	Clc1ccccc1-c1nnn[nH]1
3.83	Datawarrior	0	-1	Brc1ccccc1-c1nnn[nH]1	Brc1ccccc1-c1nnn[n-]1	mol12762	Brc1ccccc1-c1nnn[nH]1
3.8299999	OCHEM	0	-1	Brc1ccccc1-c1nnn[nH]1	Brc1ccccc1-c1nnn[n-]1	mol12762	Brc1ccccc1-c1nnn[nH]1
3.82999992370605	QSARToolbox	0	-1	Brc1ccccc1-c1nnn[nH]1	Brc1ccccc1-c1nnn[n-]1	mol12762	Brc1ccccc1-c1nnn[nH]1
6.15	Datawarrior	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
10.5	Datawarrior	-1	-2	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	Cn1cnc2c(=O)[n-]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
6.1500001	OCHEM	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
6.25	QSARToolbox	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
6.30000019073486	QSARToolbox	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
6.3	AttenGpKa training set	0	-1	Cn1cnc2c(=O)[nH]c(=O)[nH]c21	Cn1cnc2c(=O)[n-]c(=O)[nH]c21,Cn1cnc2c(=O)[nH]c(=O)[n-]c21	mol9682	Cn1cnc2c(=O)[nH]c(=O)[nH]c21
3.1	Datawarrior	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.7	Datawarrior	-1	-2	Cc1nc2[nH]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[nH]1,Cc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	Cc1nc2[n-]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[n-]1,Cc1nc2[nH]c(=O)[n-]c(=O)c2[n-]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.6999998	OCHEM	-1	-2	Cc1nc2[nH]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[nH]1,Cc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	Cc1nc2[n-]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[n-]1,Cc1nc2[nH]c(=O)[n-]c(=O)c2[n-]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
3.0999999	OCHEM	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
3.09999990463257	QSARToolbox	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
7.88	Datawarrior	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
1.19	Datawarrior	1	0	Cn1c(=O)[nH]c2[nH+]c[nH]c2c1=O	Cn1c(=O)[nH]c2nc[nH]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
11.9	Datawarrior	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.8800001	OCHEM	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
1.1900001	OCHEM	1	0	Cn1c(=O)[nH]c2[nH+]c[nH]c2c1=O	Cn1c(=O)[nH]c2nc[nH]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.69999980926514	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.90000009536743	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.0	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.1999998092651	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.7	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.05	AttenGpKa training set	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
8.49	Datawarrior	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
0.78	Datawarrior	1	0	Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.65	Datawarrior	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.4899998	OCHEM	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
0.77999997	OCHEM	1	0	Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.10000038146973	QSARToolbox	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3000001907349	QSARToolbox	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.5	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3	AttenGpKa training set	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
1.3	Datawarrior	2	1	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)O	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
5.5	Datawarrior	1	0	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)O	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O,NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-]	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
12.6	Datawarrior	-1	-2	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-]	[NH-]C1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)[O-],[NH-]C1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)O	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
4.45	Datawarrior	0	-1	Cn1cnc2c1NC=NS2(=O)=O	Cn1cnc2c1[N-]C=NS2(=O)=O	mol12765	Cn1cnc2c1NC=NS2(=O)=O
4.4499998	OCHEM	0	-1	Cn1cnc2c1NC=NS2(=O)=O	Cn1cnc2c1[N-]C=NS2(=O)=O	mol12765	Cn1cnc2c1NC=NS2(=O)=O
4.44999980926514	QSARToolbox	0	-1	Cn1cnc2c1NC=NS2(=O)=O	Cn1cnc2c1[N-]C=NS2(=O)=O	mol12765	Cn1cnc2c1NC=NS2(=O)=O
4.28	Datawarrior	0	-1	[O-]c1ccc(-c2nn[nH+][nH]2)cc1,Oc1ccc(-c2nnn[nH]2)cc1,[O-]c1ccc(-c2[nH]nn[nH+]2)cc1,[O-]c1ccc(-c2n[nH+]n[nH]2)cc1	[O-]c1ccc(-c2nnn[nH]2)cc1,Oc1ccc(-c2nnn[n-]2)cc1	mol12766	Oc1ccc(-c2nnn[nH]2)cc1
4.2800002	OCHEM	0	-1	[O-]c1ccc(-c2nn[nH+][nH]2)cc1,Oc1ccc(-c2nnn[nH]2)cc1,[O-]c1ccc(-c2[nH]nn[nH+]2)cc1,[O-]c1ccc(-c2n[nH+]n[nH]2)cc1	[O-]c1ccc(-c2nnn[nH]2)cc1,Oc1ccc(-c2nnn[n-]2)cc1	mol12766	Oc1ccc(-c2nnn[nH]2)cc1
4.28000020980835	QSARToolbox	0	-1	[O-]c1ccc(-c2nn[nH+][nH]2)cc1,Oc1ccc(-c2nnn[nH]2)cc1,[O-]c1ccc(-c2[nH]nn[nH+]2)cc1,[O-]c1ccc(-c2n[nH+]n[nH]2)cc1	[O-]c1ccc(-c2nnn[nH]2)cc1,Oc1ccc(-c2nnn[n-]2)cc1	mol12766	Oc1ccc(-c2nnn[nH]2)cc1
11.25	Datawarrior	0	-1	CN1Cc2[nH]cnc2N(C)C1=O	CN1Cc2[n-]cnc2N(C)C1=O	mol12767	CN1Cc2[nH]cnc2N(C)C1=O
4.36	Datawarrior	0	-1	[O-]c1ccccc1-c1[nH]nn[nH+]1,Oc1ccccc1-c1nnn[nH]1,[O-]c1ccccc1-c1nn[nH+][nH]1,[O-]c1ccccc1-c1n[nH+]n[nH]1	[O-]c1ccccc1-c1nnn[nH]1,Oc1ccccc1-c1nnn[n-]1	mol12768	Oc1ccccc1-c1nnn[nH]1
4.3600001	OCHEM	0	-1	[O-]c1ccccc1-c1[nH]nn[nH+]1,Oc1ccccc1-c1nnn[nH]1,[O-]c1ccccc1-c1nn[nH+][nH]1,[O-]c1ccccc1-c1n[nH+]n[nH]1	[O-]c1ccccc1-c1nnn[nH]1,Oc1ccccc1-c1nnn[n-]1	mol12768	Oc1ccccc1-c1nnn[nH]1
4.3600001335144	QSARToolbox	0	-1	[O-]c1ccccc1-c1[nH]nn[nH+]1,Oc1ccccc1-c1nnn[nH]1,[O-]c1ccccc1-c1nn[nH+][nH]1,[O-]c1ccccc1-c1n[nH+]n[nH]1	[O-]c1ccccc1-c1nnn[nH]1,Oc1ccccc1-c1nnn[n-]1	mol12768	Oc1ccccc1-c1nnn[nH]1
6.8	Datawarrior	0	-1	Cn1cnc2[nH]c(=O)[nH]c(=S)c21	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
0.3	Datawarrior	2	1	Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=[OH+])[nH]c(=S)c21	Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
12.1	Datawarrior	-1	-2	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	Cn1cnc2[n-]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
6.8000002	OCHEM	0	-1	Cn1cnc2[nH]c(=O)[nH]c(=S)c21	Cn1cnc2[n-]c(=O)[nH]c(=S)c21,Cn1cnc2[nH]c(=O)[n-]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
0.30000001	OCHEM	2	1	Cn1cnc2[nH]c(=[OH+])[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=O)[nH]c(=[SH+])c21,Cn1c[nH+]c2[nH]c(=[OH+])[nH]c(=S)c21	Cn1c[nH+]c2[nH]c(=O)[nH]c(=S)c21	mol9887	Cn1cnc2[nH]c(=O)[nH]c(=S)c21
9.97	Datawarrior	1	0	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N	mol12769	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
6.97	Datawarrior	2	1	[NH3+][C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH3+]	mol12769	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
10.08	Datawarrior	1	0	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.68	Datawarrior	2	1	[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.67999982833862	QSARToolbox	2	1	[NH3+][C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	mol12770	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
9.93	Datawarrior	1	0	N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH3+]	N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N	mol12771	N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N
9.54	Datawarrior	1	0	CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1CC2,CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1CC2	CC(C)(C)N1N[C@H]2CC[C@@H]1CC2	mol12772	CC(C)(C)N1NC2CCC1CC2
7.09	Datawarrior	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
7.0900002	OCHEM	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
7.09000015258789	QSARToolbox	2	1	C1CC[NH+]([NH+]2CCCCC2)CC1	C1CCN([NH+]2CCCCC2)CC1	mol12773	C1CCN(N2CCCCC2)CC1
10.73	Datawarrior	1	0	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	C1CCN(C2CCNCC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
7.97	Datawarrior	2	1	C1CC[NH+](C2CC[NH2+]CC2)CC1	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
7.96999979019165	QSARToolbox	2	1	C1CC[NH+](C2CC[NH2+]CC2)CC1	C1CC[NH+](C2CCNCC2)CC1,C1CCN(C2CC[NH2+]CC2)CC1	mol12774	C1CCN(C2CCNCC2)CC1
2.04	Datawarrior	1	0	N#Cc1c[nH+]cc2ccccc12	N#Cc1cncc2ccccc12	mol12775	N#Cc1cncc2ccccc12
4.6	Datawarrior	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.44	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.5999999	OCHEM	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.3	OCHEM	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.61	AttenGpKa training set	1	0	Nc1cccc2cccc([NH3+])c12	Nc1cccc2cccc(N)c12	mol6301	Nc1cccc2cccc(N)c12
4.01	Datawarrior	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
8.7	Organic Oxygen Acids and Nitrogen Bases	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.21	Organic Oxygen Acids and Nitrogen Bases	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
4.0100002	OCHEM	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.2	OCHEM	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
11.0	QSARToolbox	1	0	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	c1cncc([C@@H]2CCCCN2)c1	mol12776	c1cncc(C2CCCCN2)c1
3.21000003814697	QSARToolbox	2	1	c1c[nH+]cc([C@@H]2CCCC[NH2+]2)c1	c1c[nH+]cc([C@@H]2CCCCN2)c1,c1cncc([C@@H]2CCCC[NH2+]2)c1	mol12776	c1cncc(C2CCCCN2)c1
7.04	Datawarrior	1	0	CN1CC=C[C@@H]1c1ccc[nH+]c1,C[NH+]1CC=C[C@@H]1c1cccnc1	CN1CC=C[C@@H]1c1cccnc1	mol12777	CN1CC=CC1c1cccnc1
6.96000003814697	QSARToolbox	1	0	CN1CC=C[C@@H]1c1ccc[nH+]c1,C[NH+]1CC=C[C@@H]1c1cccnc1	CN1CC=C[C@@H]1c1cccnc1	mol12777	CN1CC=CC1c1cccnc1
8.06	Datawarrior	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
7.85	Datawarrior	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.01	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.16	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.18	Organic Oxygen Acids and Nitrogen Bases	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.1	Organic Oxygen Acids and Nitrogen Bases	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.1	OCHEM	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.0600004	OCHEM	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.04	OCHEM	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.4	OCHEM	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.18000030517578	QSARToolbox	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
2.9300000667572	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
3.09	AttenGpKa training set	2	1	C[NH+]1CCC[C@@H]1c1ccc[nH+]c1	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
8.01	AttenGpKa training set	1	0	CN1CCC[C@@H]1c1ccc[nH+]c1,C[NH+]1CCC[C@@H]1c1cccnc1	CN1CCC[C@@H]1c1cccnc1	mol124	CN1CCCC1c1cccnc1
6.36	Datawarrior	2	1	[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	mol12778	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
6.3600001335144	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	mol12778	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1N
4.33	Datawarrior	1	0	c1ccc(Nc2[nH+]ccs2)cc1,c1ccc([NH2+]c2nccs2)cc1	c1ccc(Nc2nccs2)cc1	mol12779	c1ccc(Nc2nccs2)cc1
4.3299999	OCHEM	1	0	c1ccc(Nc2[nH+]ccs2)cc1,c1ccc([NH2+]c2nccs2)cc1	c1ccc(Nc2nccs2)cc1	mol12779	c1ccc(Nc2nccs2)cc1
4.32999992370606	QSARToolbox	1	0	c1ccc(Nc2[nH+]ccs2)cc1,c1ccc([NH2+]c2nccs2)cc1	c1ccc(Nc2nccs2)cc1	mol12779	c1ccc(Nc2nccs2)cc1
4.9	Datawarrior	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.9000001	OCHEM	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.90000009536743	QSARToolbox	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
4.32	AttenGpKa training set	1	0	[NH3+]c1ncc(-c2ccccc2)s1,Nc1[nH+]cc(-c2ccccc2)s1	Nc1ncc(-c2ccccc2)s1	mol12780	Nc1ncc(-c2ccccc2)s1
0.26	Datawarrior	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.25999999	OCHEM	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.275	OCHEM	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.28999999165535	QSARToolbox	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.259999990463257	QSARToolbox	1	0	CSc1cnc2ccccc2[nH+]1,CSc1c[nH+]c2ccccc2n1	CSc1cnc2ccccc2n1	mol4679	CSc1cnc2ccccc2n1
0.4	Datawarrior	1	0	O=C(O)c1[nH]c2ccccc2[nH+]1	O=C(O)c1nc2ccccc2[nH]1,O=C([O-])c1[nH]c2ccccc2[nH+]1	mol12781	O=C(O)c1nc2ccccc2[nH]1
0.40000001	OCHEM	1	0	O=C(O)c1[nH]c2ccccc2[nH+]1	O=C(O)c1nc2ccccc2[nH]1,O=C([O-])c1[nH]c2ccccc2[nH+]1	mol12781	O=C(O)c1nc2ccccc2[nH]1
5.43	Datawarrior	0	-1	O=Nc1c(O)ccc2ncsc12,O=Nc1c([O-])ccc2[nH+]csc12	O=Nc1c([O-])ccc2ncsc12	mol12782	O=Nc1c(O)ccc2ncsc12
5.4299998	OCHEM	0	-1	O=Nc1c(O)ccc2ncsc12,O=Nc1c([O-])ccc2[nH+]csc12	O=Nc1c([O-])ccc2ncsc12	mol12782	O=Nc1c(O)ccc2ncsc12
5.42999982833862	QSARToolbox	0	-1	O=Nc1c(O)ccc2ncsc12,O=Nc1c([O-])ccc2[nH+]csc12	O=Nc1c([O-])ccc2ncsc12	mol12782	O=Nc1c(O)ccc2ncsc12
5.57	Datawarrior	1	0	CCOc1ccc2[nH]c[nH+]c2c1	CCOc1ccc2[nH]cnc2c1	mol12783	CCOc1ccc2[nH]cnc2c1
5.5700002	OCHEM	1	0	CCOc1ccc2[nH]c[nH+]c2c1	CCOc1ccc2[nH]cnc2c1	mol12783	CCOc1ccc2[nH]cnc2c1
5.6	AttenGpKa training set	1	0	CCOc1ccc2[nH]c[nH+]c2c1	CCOc1ccc2[nH]cnc2c1	mol12783	CCOc1ccc2[nH]cnc2c1
1.8	Datawarrior	1	0	CC(=O)n1c[nH+]c2ccccc21	CC(=O)n1cnc2ccccc21	mol12784	CC(=O)n1cnc2ccccc21
1.79999995231628	QSARToolbox	1	0	CC(=O)n1c[nH+]c2ccccc21	CC(=O)n1cnc2ccccc21	mol12784	CC(=O)n1cnc2ccccc21
11.4	Datawarrior	0	-1	[O-]c1cc(-c2ccccc2)[nH+][nH]1,Oc1cc(-c2ccccc2)n[nH]1	[O-]c1cc(-c2ccccc2)n[nH]1,Oc1cc(-c2ccccc2)n[n-]1	mol12785	Oc1cc(-c2ccccc2)n[nH]1
-1.15	Datawarrior	1	0	Cn1c(=O)c[nH+]c2ccccc21	Cn1c(=O)cnc2ccccc21	mol4670	Cn1c(=O)cnc2ccccc21
6.76	Datawarrior	1	0	O[NH2+]c1ccnc2ccccc12,ONc1cc[nH+]c2ccccc12	[O-]Nc1cc[nH+]c2ccccc12,ONc1ccnc2ccccc12	mol12786	ONc1ccnc2ccccc12
6.7600002	OCHEM	1	0	O[NH2+]c1ccnc2ccccc12,ONc1cc[nH+]c2ccccc12	[O-]Nc1cc[nH+]c2ccccc12,ONc1ccnc2ccccc12	mol12786	ONc1ccnc2ccccc12
6.71	AttenGpKa training set	1	0	O[NH2+]c1ccnc2ccccc12,ONc1cc[nH+]c2ccccc12	[O-]Nc1cc[nH+]c2ccccc12,ONc1ccnc2ccccc12	mol12786	ONc1ccnc2ccccc12
8.79	Datawarrior	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.77999973297119	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.81999969482422	QSARToolbox	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
8.53	AttenGpKa training set	1	0	c1cc(N2CCOCC2)cc[nH+]1,c1cc([NH+]2CCOCC2)ccn1	c1cc(N2CCOCC2)ccn1	mol12787	c1cc(N2CCOCC2)ccn1
5.64	Datawarrior	1	0	Cc1ccc2[nH]c(CO)[nH+]c2c1	Cc1ccc2[nH]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
11.5	Datawarrior	0	-1	Cc1ccc2[nH]c(CO)nc2c1	Cc1ccc2[n-]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
5.6399999	OCHEM	1	0	Cc1ccc2[nH]c(CO)[nH+]c2c1	Cc1ccc2[nH]c(CO)nc2c1	mol12788	Cc1ccc2[nH]c(CO)nc2c1
0.28	Datawarrior	1	0	COc1c[nH+]c2ccccc2n1,COc1cnc2ccccc2[nH+]1	COc1cnc2ccccc2n1	mol4675	COc1cnc2ccccc2n1
4.63	Datawarrior	1	0	OCc1[nH]c2ccc(Cl)cc2[nH+]1	OCc1nc2cc(Cl)ccc2[nH]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
11.46	Datawarrior	0	-1	OCc1nc2cc(Cl)ccc2[nH]1	OCc1nc2cc(Cl)ccc2[n-]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
4.6300001	OCHEM	1	0	OCc1[nH]c2ccc(Cl)cc2[nH+]1	OCc1nc2cc(Cl)ccc2[nH]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
11.460000038147	QSARToolbox	0	-1	OCc1nc2cc(Cl)ccc2[nH]1	OCc1nc2cc(Cl)ccc2[n-]1	mol12789	OCc1nc2cc(Cl)ccc2[nH]1
9.2	Datawarrior	0	-1	N/N=C/c1ncnc2nc[nH]c12	[NH-]/N=C/c1ncnc2nc[nH]c12,N/N=C/c1ncnc2nc[n-]c12	mol12790	N/N=C/c1ncnc2nc[nH]c12
2.8	Datawarrior	1	0	N/N=C/c1nc[nH+]c2nc[nH]c12,N/N=C/c1ncnc2[nH+]c[nH]c12,N/N=C/c1[nH+]cnc2nc[nH]c12,[NH3+]/N=C/c1ncnc2nc[nH]c12,N/[NH+]=C/c1ncnc2nc[nH]c12	N/N=C/c1ncnc2nc[nH]c12	mol12790	N/N=C/c1ncnc2nc[nH]c12
3.7	Datawarrior	1	0	Nc1nc2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c(N)[n+]1[O-],Nc1c2[nH]cnc2nc([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1[O-]	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
9.7	Datawarrior	0	-1	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	Nc1nc2nc[n-]c2c(N)[n+]1[O-]	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
12.0	Datawarrior	0	-1	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	Nc1nc2nc[n-]c2c(N)[n+]1[O-]	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
9.6999998	OCHEM	0	-1	Nc1nc2nc[nH]c2c(N)[n+]1[O-],Nc1nc2nc[n-]c2c(N)[n+]1O	Nc1nc2nc[n-]c2c(N)[n+]1[O-]	mol12791	Nc1nc2nc[nH]c2c(N)[n+]1[O-]
1.0	Datawarrior	2	1	[NH3+]c1nc2nc[nH]c2c([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c([NH3+])[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1O,Nc1nc2[nH+]c[nH]c2c(N)[n+]1O,Nc1c2[nH]cnc2nc([NH3+])[n+]1O,Nc1[nH+]c2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1c2[nH]c[nH+]c2nc([NH3+])[n+]1[O-],Nc1[nH+]c2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c([NH3+])[n+]1[O-],Nc1c2[nH]cnc2[nH+]c([NH3+])[n+]1[O-]	Nc1nc2nc[nH]c2c(N)[n+]1O,Nc1[nH+]c2nc[nH]c2c(N)[n+]1[O-],Nc1c2[nH]cnc2nc([NH3+])[n+]1[O-],Nc1nc2[nH+]c[nH]c2c(N)[n+]1[O-],Nc1nc2nc[nH]c2c([NH3+])[n+]1[O-]	mol12792	Nc1nc2nc[nH]c2c(N)[n+]1O
6.9	Datawarrior	1	0	c1ccc(CC2=[NH+]CCC2)cc1	c1ccc(CC2=NCCC2)cc1	mol12793	c1ccc(CC2=NCCC2)cc1
6.9000001	OCHEM	1	0	c1ccc(CC2=[NH+]CCC2)cc1	c1ccc(CC2=NCCC2)cc1	mol12793	c1ccc(CC2=NCCC2)cc1
6.90000009536743	QSARToolbox	1	0	c1ccc(CC2=[NH+]CCC2)cc1	c1ccc(CC2=NCCC2)cc1	mol12793	c1ccc(CC2=NCCC2)cc1
6.41	Datawarrior	1	0	Cc1ccc(C2=[NH+]CCC2)cc1	Cc1ccc(C2=NCCC2)cc1	mol12794	Cc1ccc(C2=NCCC2)cc1
6.4099998	OCHEM	1	0	Cc1ccc(C2=[NH+]CCC2)cc1	Cc1ccc(C2=NCCC2)cc1	mol12794	Cc1ccc(C2=NCCC2)cc1
6.40999984741211	QSARToolbox	1	0	Cc1ccc(C2=[NH+]CCC2)cc1	Cc1ccc(C2=NCCC2)cc1	mol12794	Cc1ccc(C2=NCCC2)cc1
9.51	Datawarrior	1	0	c1ccc(C[NH+]2CCCC2)cc1	c1ccc(CN2CCCC2)cc1	mol1299	c1ccc(CN2CCCC2)cc1
9.5100002	OCHEM	1	0	c1ccc(C[NH+]2CCCC2)cc1	c1ccc(CN2CCCC2)cc1	mol1299	c1ccc(CN2CCCC2)cc1
9.585	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCC2)cc1	c1ccc(CN2CCCC2)cc1	mol1299	c1ccc(CN2CCCC2)cc1
4.69	Datawarrior	1	0	Cc1ccc([NH+]2CCCC2)cc1	Cc1ccc(N2CCCC2)cc1	mol1311	Cc1ccc(N2CCCC2)cc1
4.6900001	OCHEM	1	0	Cc1ccc([NH+]2CCCC2)cc1	Cc1ccc(N2CCCC2)cc1	mol1311	Cc1ccc(N2CCCC2)cc1
4.7	Hunt	1	0	Cc1ccc([NH+]2CCCC2)cc1	Cc1ccc(N2CCCC2)cc1	mol1311	Cc1ccc(N2CCCC2)cc1
8.8	Datawarrior	1	0	C[NH+]1CCC[C@H]1c1ccccc1	CN1CCC[C@H]1c1ccccc1	mol3887	CN1CCCC1c1ccccc1
8.8000002	OCHEM	1	0	C[NH+]1CCC[C@H]1c1ccccc1	CN1CCC[C@H]1c1ccccc1	mol3887	CN1CCCC1c1ccccc1
5.01	Datawarrior	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
5.0100002	OCHEM	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
5.01000022888184	QSARToolbox	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
4.93	Datawarrior	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
4.9299998	OCHEM	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
4.92999982833862	QSARToolbox	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
5.05	Datawarrior	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
5.0500002	OCHEM	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
5.05000019073486	QSARToolbox	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
3.05	Datawarrior	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2
3.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc2c(c1Br)CCCC2	Nc1ccc2c(c1Br)CCCC2	mol12799	Nc1ccc2c(c1Br)CCCC2
3.05	Datawarrior	1	0	[NH3+]c1cc2c(cc1Br)CCCC2	Nc1cc2c(cc1Br)CCCC2	mol12800	Nc1cc2c(cc1Br)CCCC2
3.04999995231628	QSARToolbox	1	0	[NH3+]c1cc2c(cc1Br)CCCC2	Nc1cc2c(cc1Br)CCCC2	mol12800	Nc1cc2c(cc1Br)CCCC2
-1.6	Datawarrior	1	0	Cn1c(=[SH+])ccc2ccccc21	Cn1c(=S)ccc2ccccc21	mol4408	Cn1c(=S)ccc2ccccc21
3.4	Datawarrior	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
3.41	OCHEM	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
3.4000001	OCHEM	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
3.44000005722046	QSARToolbox	1	0	[NH3+]c1ccc(Cl)c2ccccc12	Nc1ccc(Cl)c2ccccc12	mol12801	Nc1ccc(Cl)c2ccccc12
5.26	Datawarrior	1	0	Cc1cccc([C@H]2[NH2+]CCS2)c1	Cc1cccc([C@H]2NCCS2)c1	mol12802	Cc1cccc(C2NCCS2)c1
5.2600002	OCHEM	1	0	Cc1cccc([C@H]2[NH2+]CCS2)c1	Cc1cccc([C@H]2NCCS2)c1	mol12802	Cc1cccc(C2NCCS2)c1
5.26000022888184	QSARToolbox	1	0	Cc1cccc([C@H]2[NH2+]CCS2)c1	Cc1cccc([C@H]2NCCS2)c1	mol12802	Cc1cccc(C2NCCS2)c1
5.35	Datawarrior	1	0	Cc1ccc([C@H]2[NH2+]CCS2)cc1	Cc1ccc([C@H]2NCCS2)cc1	mol12803	Cc1ccc(C2NCCS2)cc1
5.3499999	OCHEM	1	0	Cc1ccc([C@H]2[NH2+]CCS2)cc1	Cc1ccc([C@H]2NCCS2)cc1	mol12803	Cc1ccc(C2NCCS2)cc1
5.34999990463257	QSARToolbox	1	0	Cc1ccc([C@H]2[NH2+]CCS2)cc1	Cc1ccc([C@H]2NCCS2)cc1	mol12803	Cc1ccc(C2NCCS2)cc1
4.12	Datawarrior	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
4.1199999	OCHEM	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
4.11999988555908	QSARToolbox	1	0	C[n+]1cccc2cc(S)ccc21	C[n+]1cccc2cc([S-])ccc21	mol12804	C[n+]1cccc2cc(S)ccc21
2.4	Datawarrior	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
2.4000001	OCHEM	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
2.40000009536743	QSARToolbox	1	0	C[n+]1cc(S)cc2ccccc21	C[n+]1cc([S-])cc2ccccc21	mol12805	C[n+]1cc(S)cc2ccccc21
-2.13	Datawarrior	1	0	C[n+]1ccc2ccccc2c1S	C[n+]1ccc2ccccc2c1[S-]	mol12806	C[n+]1ccc2ccccc2c1S
-2.1300001	OCHEM	1	0	C[n+]1ccc2ccccc2c1S	C[n+]1ccc2ccccc2c1[S-]	mol12806	C[n+]1ccc2ccccc2c1S
9.48	Datawarrior	0	-1	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	OC[C@@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-]C[C@@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-],[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@H]1CO,[O-]C[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	mol12808	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
9.47999954223633	QSARToolbox	0	-1	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	OC[C@@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-]C[C@@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-],[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@H]1CO,[O-]C[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	mol12808	OC[C@@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
9.48	Datawarrior	0	-1	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	[O-]C[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,OC[C@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@@H]1CO,[O-]C[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-]	mol12809	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
9.47999954223633	QSARToolbox	0	-1	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	[O-]C[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,OC[C@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@@H]1CO,[O-]C[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-]	mol12809	OC[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
6.16	Datawarrior	1	0	C=CC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C=CCN(C[C@@H]1CO1)C[C@@H]1CO1	mol12810	C=CCN(CC1CO1)CC1CO1
6.1599998	OCHEM	1	0	C=CC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C=CCN(C[C@@H]1CO1)C[C@@H]1CO1	mol12810	C=CCN(CC1CO1)CC1CO1
7.07	Datawarrior	1	0	CC(C)[NH+](C[C@H]1CO1)C[C@@H]1CO1	CC(C)N(C[C@H]1CO1)C[C@@H]1CO1	mol12811	CC(C)N(CC1CO1)CC1CO1
7.0700002	OCHEM	1	0	CC(C)[NH+](C[C@H]1CO1)C[C@@H]1CO1	CC(C)N(C[C@H]1CO1)C[C@@H]1CO1	mol12811	CC(C)N(CC1CO1)CC1CO1
4.5	Datawarrior	1	0	Oc1ccc(O)c2[nH+]cccc12	[O-]c1ccc(O)c2[nH+]cccc12,[O-]c1ccc(O)c2ccc[nH+]c12,Oc1ccc(O)c2ncccc12	mol12812	Oc1ccc(O)c2ncccc12
9.3	Datawarrior	0	-1	[O-]c1ccc(O)c2[nH+]cccc12,[O-]c1ccc(O)c2ccc[nH+]c12,Oc1ccc(O)c2ncccc12	[O-]c1ccc([O-])c2[nH+]cccc12,[O-]c1ccc(O)c2cccnc12,[O-]c1ccc(O)c2ncccc12	mol12812	Oc1ccc(O)c2ncccc12
9.3000002	OCHEM	0	-1	[O-]c1ccc(O)c2[nH+]cccc12,[O-]c1ccc(O)c2ccc[nH+]c12,Oc1ccc(O)c2ncccc12	[O-]c1ccc([O-])c2[nH+]cccc12,[O-]c1ccc(O)c2cccnc12,[O-]c1ccc(O)c2ncccc12	mol12812	Oc1ccc(O)c2ncccc12
10.49	Datawarrior	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
10.5	QSARToolbox	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
10.4899997711182	QSARToolbox	0	-1	Cc1cccc2c1C(=O)NC2=O	Cc1cccc2c1C(=O)[N-]C2=O	mol12813	Cc1cccc2c1C(=O)NC2=O
4.01	Datawarrior	0	-1	Oc1cc(-c2ccccc2)no1,[O-]c1cc(-c2ccccc2)[nH+]o1	[O-]c1cc(-c2ccccc2)no1	mol12814	Oc1cc(-c2ccccc2)no1
4.0100002	OCHEM	0	-1	Oc1cc(-c2ccccc2)no1,[O-]c1cc(-c2ccccc2)[nH+]o1	[O-]c1cc(-c2ccccc2)no1	mol12814	Oc1cc(-c2ccccc2)no1
9.4	Datawarrior	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.3999996	OCHEM	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.39999961853027	QSARToolbox	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.27	Datawarrior	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
9.2700005	OCHEM	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
9.27000045776367	QSARToolbox	1	0	CC(=O)O[C@H]1C[NH+]2CCC1CC2	CC(=O)O[C@H]1CN2CCC1CC2	mol12815	CC(=O)OC1CN2CCC1CC2
6.88	Datawarrior	0	-1	O=c1ccc2ccccc2n1O	O=c1ccc2ccccc2n1[O-]	mol12817	O=c1ccc2ccccc2n1O
6.8800001	OCHEM	0	-1	O=c1ccc2ccccc2n1O	O=c1ccc2ccccc2n1[O-]	mol12817	O=c1ccc2ccccc2n1O
6.88000011444092	QSARToolbox	0	-1	O=c1ccc2ccccc2n1O	O=c1ccc2ccccc2n1[O-]	mol12817	O=c1ccc2ccccc2n1O
10.85	Datawarrior	0	-1	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	CN1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2	mol12818	CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2
3.93	Datawarrior	1	0	C[NH+]1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	C[NH+]1[C@H]2CC=C(C(=O)[O-])[C@@H]1CC2,CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2	mol12818	CN1[C@H]2CC=C(C(=O)O)[C@@H]1CC2
2.76	Datawarrior	0	-1	O=C(O)c1nsc2ccccc12,O=C([O-])c1[nH+]sc2ccccc12	O=C([O-])c1nsc2ccccc12	mol12819	O=C(O)c1nsc2ccccc12
2.75999999046326	QSARToolbox	0	-1	O=C(O)c1nsc2ccccc12,O=C([O-])c1[nH+]sc2ccccc12	O=C([O-])c1nsc2ccccc12	mol12819	O=C(O)c1nsc2ccccc12
9.48	Datawarrior	0	-1	O=C1NC(=O)c2cc(Cl)ccc21	O=C1[N-]C(=O)c2cc(Cl)ccc21	mol12820	O=C1NC(=O)c2cc(Cl)ccc21
9.4799995	OCHEM	0	-1	O=C1NC(=O)c2cc(Cl)ccc21	O=C1[N-]C(=O)c2cc(Cl)ccc21	mol12820	O=C1NC(=O)c2cc(Cl)ccc21
9.455	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc(Cl)ccc21	O=C1[N-]C(=O)c2cc(Cl)ccc21	mol12820	O=C1NC(=O)c2cc(Cl)ccc21
4.25	Datawarrior	1	0	O=Cc1cc[nH+]c2ccccc12	O=Cc1ccnc2ccccc12	mol12821	O=Cc1ccnc2ccccc12
9.93	Datawarrior	0	-1	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	Cc1ccc([O-])c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
5.29	Datawarrior	1	0	Cc1ccc(O)c2[nH+]cccc12	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
9.9300003	OCHEM	0	-1	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	Cc1ccc([O-])c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
5.28999996185303	QSARToolbox	1	0	Cc1ccc(O)c2[nH+]cccc12	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
9.93000030517578	QSARToolbox	0	-1	Cc1ccc([O-])c2[nH+]cccc12,Cc1ccc(O)c2ncccc12	Cc1ccc([O-])c2ncccc12	mol12822	Cc1ccc(O)c2ncccc12
9.35	Datawarrior	0	-1	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	Nc1cc2ccccc2cc1[O-]	mol12823	Nc1cc2ccccc2cc1O
9.3500004	OCHEM	0	-1	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	Nc1cc2ccccc2cc1[O-]	mol12823	Nc1cc2ccccc2cc1O
9.1	AttenGpKa training set	0	-1	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	Nc1cc2ccccc2cc1[O-]	mol12823	Nc1cc2ccccc2cc1O
4.0	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2cc1O	[NH3+]c1cc2ccccc2cc1[O-],Nc1cc2ccccc2cc1O	mol12823	Nc1cc2ccccc2cc1O
-1.8	Datawarrior	1	0	Cn1ccc2ccccc2c1=[OH+]	Cn1ccc2ccccc2c1=O	mol4328	Cn1ccc2ccccc2c1=O
-0.71	Datawarrior	1	0	Cn1c(=[OH+])ccc2ccccc21	Cn1c(=O)ccc2ccccc21	mol4404	Cn1c(=O)ccc2ccccc21
-0.70999998	OCHEM	1	0	Cn1c(=[OH+])ccc2ccccc21	Cn1c(=O)ccc2ccccc21	mol4404	Cn1c(=O)ccc2ccccc21
6.2	Datawarrior	1	0	COc1ccc2c(c1)C[C@@H](C)[NH2+]2	COc1ccc2c(c1)C[C@@H](C)N2	mol12824	COc1ccc2c(c1)CC(C)N2
6.1999998	OCHEM	1	0	COc1ccc2c(c1)C[C@@H](C)[NH2+]2	COc1ccc2c(c1)C[C@@H](C)N2	mol12824	COc1ccc2c(c1)CC(C)N2
11.48	Datawarrior	1	0	OCCC[C@@H]1CC[C@@H]2CCC[NH+]12	OCCC[C@@H]1CC[C@@H]2CCCN12	mol12825	OCCC[C@@H]1CC[C@@H]2CCCN12
11.17	Datawarrior	1	0	OCCC[C@H]1CC[C@@H]2CCC[NH+]12	OCCC[C@H]1CC[C@@H]2CCCN12	mol12826	OCCC[C@H]1CC[C@@H]2CCCN12
10.16	Datawarrior	1	0	OC[C@H]1CCC[NH+]2CCCC[C@@H]12	OC[C@H]1CCCN2CCCC[C@@H]12	mol12827	OC[C@H]1CCCN2CCCC[C@@H]12
3.1	Datawarrior	1	0	O=Cc1ccc2ccccc2[nH+]1	O=Cc1ccc2ccccc2n1	mol12828	O=Cc1ccc2ccccc2n1
3.0999999	OCHEM	1	0	O=Cc1ccc2ccccc2[nH+]1	O=Cc1ccc2ccccc2n1	mol12828	O=Cc1ccc2ccccc2n1
4.8	Datawarrior	0	-1	N#C[C@H]1C(=O)Cc2ccccc21	N#C[C@H]1C(=O)[CH-]c2ccccc21,N#C[C-]1C(=O)Cc2ccccc21	mol12829	N#CC1C(=O)Cc2ccccc21
4.8000002	OCHEM	0	-1	N#C[C@H]1C(=O)Cc2ccccc21	N#C[C@H]1C(=O)[CH-]c2ccccc21,N#C[C-]1C(=O)Cc2ccccc21	mol12829	N#CC1C(=O)Cc2ccccc21
7.15	Datawarrior	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
7.1500001	OCHEM	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
7.12	Hunt	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
7.15000009536743	QSARToolbox	1	0	C[n+]1cccc2cc(O)ccc21	C[n+]1cccc2cc([O-])ccc21	mol1401	C[n+]1cccc2cc(O)ccc21
5.42	Datawarrior	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
5.4200001	OCHEM	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
5.39	Hunt	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
5.42000007629395	QSARToolbox	1	0	C[n+]1cc(O)cc2ccccc21	C[n+]1cc([O-])cc2ccccc21	mol1400	C[n+]1cc(O)cc2ccccc21
6.81	Datawarrior	1	0	C[n+]1cccc2cccc(O)c21	C[n+]1cccc2cccc([O-])c21	mol1402	C[n+]1cccc2cccc(O)c21
6.8099999	OCHEM	1	0	C[n+]1cccc2cccc(O)c21	C[n+]1cccc2cccc([O-])c21	mol1402	C[n+]1cccc2cccc(O)c21
6.78	Hunt	1	0	C[n+]1cccc2cccc(O)c21	C[n+]1cccc2cccc([O-])c21	mol1402	C[n+]1cccc2cccc(O)c21
6.06	Datawarrior	1	0	C[n+]1ccc2cc(O)ccc2c1	C[n+]1ccc2cc([O-])ccc2c1	mol12830	C[n+]1ccc2cc(O)ccc2c1
6.0599999	OCHEM	1	0	C[n+]1ccc2cc(O)ccc2c1	C[n+]1ccc2cc([O-])ccc2c1	mol12830	C[n+]1ccc2cc(O)ccc2c1
6.02	AttenGpKa training set	1	0	C[n+]1ccc2cc(O)ccc2c1	C[n+]1ccc2cc([O-])ccc2c1	mol12830	C[n+]1ccc2cc(O)ccc2c1
6.9	Datawarrior	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
6.9000001	OCHEM	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
6.87	Hunt	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
6.90000009536743	QSARToolbox	1	0	C[n+]1ccc2c(O)cccc2c1	C[n+]1ccc2c([O-])cccc2c1	mol1377	C[n+]1ccc2c(O)cccc2c1
5.56	Datawarrior	1	0	C[n+]1cccc2ccc(O)cc21	C[n+]1cccc2ccc([O-])cc21	mol12831	C[n+]1cccc2ccc(O)cc21
5.5599999	OCHEM	1	0	C[n+]1cccc2ccc(O)cc21	C[n+]1cccc2ccc([O-])cc21	mol12831	C[n+]1cccc2ccc(O)cc21
4.93	Datawarrior	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
4.9299998	OCHEM	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
4.9	Hunt	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
4.92999982833862	QSARToolbox	1	0	C[n+]1cc(O)c2ccccc2c1	C[n+]1cc([O-])c2ccccc2c1	mol1376	C[n+]1cc(O)c2ccccc2c1
7.09	Datawarrior	1	0	C[n+]1ccc2ccc(O)cc2c1	C[n+]1ccc2ccc([O-])cc2c1	mol1378	C[n+]1ccc2ccc(O)cc2c1
7.0900002	OCHEM	1	0	C[n+]1ccc2ccc(O)cc2c1	C[n+]1ccc2ccc([O-])cc2c1	mol1378	C[n+]1ccc2ccc(O)cc2c1
7.06	Hunt	1	0	C[n+]1ccc2ccc(O)cc2c1	C[n+]1ccc2ccc([O-])cc2c1	mol1378	C[n+]1ccc2ccc(O)cc2c1
5.81	Datawarrior	1	0	C[n+]1ccc2cccc(O)c2c1	C[n+]1ccc2cccc([O-])c2c1	mol12832	C[n+]1ccc2cccc(O)c2c1
5.8099999	OCHEM	1	0	C[n+]1ccc2cccc(O)c2c1	C[n+]1ccc2cccc([O-])c2c1	mol12832	C[n+]1ccc2cccc(O)c2c1
6.12	Datawarrior	1	0	C[n+]1cccc2c(O)cccc21	C[n+]1cccc2c([O-])cccc21	mol12833	C[n+]1cccc2c(O)cccc21
6.1199999	OCHEM	1	0	C[n+]1cccc2c(O)cccc21	C[n+]1cccc2c([O-])cccc21	mol12833	C[n+]1cccc2c(O)cccc21
13.33	Datawarrior	0	-1	O=C1C[C@H](Sc2ccccc2)N1	O=C1C[C@H](Sc2ccccc2)[N-]1	mol12834	O=C1CC(Sc2ccccc2)N1
13.3299999237061	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccccc2)N1	O=C1C[C@H](Sc2ccccc2)[N-]1	mol12834	O=C1CC(Sc2ccccc2)N1
5.2	Datawarrior	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1,[O-]c1cccc([C@H]2[NH2+]CCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
5.1999998	OCHEM	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1,[O-]c1cccc([C@H]2[NH2+]CCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
5.19999980926514	QSARToolbox	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1,[O-]c1cccc([C@H]2[NH2+]CCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
5.5	Datawarrior	1	0	Oc1ccc([C@@H]2[NH2+]CCS2)cc1	[O-]c1ccc([C@@H]2[NH2+]CCS2)cc1,Oc1ccc([C@@H]2NCCS2)cc1	mol12836	Oc1ccc(C2NCCS2)cc1
7.05	Datawarrior	0	-1	Cc1[nH+]cc2c(c1[O-])C(=O)OC2,Cc1ncc2c(c1O)C(=O)OC2	Cc1ncc2c(c1[O-])C(=O)OC2	mol12837	Cc1ncc2c(c1O)C(=O)OC2
7.0500002	OCHEM	0	-1	Cc1[nH+]cc2c(c1[O-])C(=O)OC2,Cc1ncc2c(c1O)C(=O)OC2	Cc1ncc2c(c1[O-])C(=O)OC2	mol12837	Cc1ncc2c(c1O)C(=O)OC2
10.85	Datawarrior	0	-1	O/N=C/c1ccc2c(c1)OCO2	[O-]/N=C/c1ccc2c(c1)OCO2	mol12838	O/N=C/c1ccc2c(c1)OCO2
8.75	Datawarrior	0	-1	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	Cc1ncc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.3	Datawarrior	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.3000002	OCHEM	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
4.30000019073486	QSARToolbox	1	0	Cc1[nH+]cc2c(c1O)[C@@H](O)OC2	Cc1ncc2c(c1O)[C@@H](O)OC2,Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2	mol12839	Cc1ncc2c(c1O)C(O)OC2
8.25	Datawarrior	0	-1	O=c1[nH]c2ccccc2c(=O)o1	O=c1[n-]c2ccccc2c(=O)o1	mol12840	O=c1[nH]c2ccccc2c(=O)o1
1.76	Datawarrior	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
2.32	OCHEM	0	-1	O=C1NS(=O)(=O)c2ccccc21	O=C1[N-]S(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
3.1	Baltruschat ChEMBL	0	-1	O=C1NS(=O)(=O)c2ccccc21	O=C1[N-]S(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.3	Baltruschat ChEMBL	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.30999994277954	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.57000005245209	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.60000002384186	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
2.0	AttenGpKa training set	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.12	Datawarrior	1	0	[NH3+]c1nnnn1-c1ccccc1,Nc1[nH+]nnn1-c1ccccc1,Nc1nn[nH+]n1-c1ccccc1,Nc1n[nH+]nn1-c1ccccc1	Nc1nnnn1-c1ccccc1	mol4305	Nc1nnnn1-c1ccccc1
1.12000000476837	QSARToolbox	1	0	[NH3+]c1nnnn1-c1ccccc1,Nc1[nH+]nnn1-c1ccccc1,Nc1nn[nH+]n1-c1ccccc1,Nc1n[nH+]nn1-c1ccccc1	Nc1nnnn1-c1ccccc1	mol4305	Nc1nnnn1-c1ccccc1
-0.62	Datawarrior	1	0	Nn1[nH+]nnc1-c1ccccc1,Nn1n[nH+]nc1-c1ccccc1,Nn1nn[nH+]c1-c1ccccc1,[NH3+]n1nnnc1-c1ccccc1	Nn1nnnc1-c1ccccc1	mol4304	Nn1nnnc1-c1ccccc1
6.3	Datawarrior	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
6.3000002	OCHEM	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
6.30000019073486	QSARToolbox	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
5.86299991607666	QSARToolbox	0	-1	c1ccc(Nc2nnn[nH]2)cc1	c1ccc(Nc2nnn[n-]2)cc1	mol12841	c1ccc(Nc2nnn[nH]2)cc1
4.55	Datawarrior	0	-1	Nc1ccc(-c2nnn[nH]2)cc1	Nc1ccc(-c2nnn[n-]2)cc1	mol12842	Nc1ccc(-c2nnn[nH]2)cc1
4.5500002	OCHEM	0	-1	Nc1ccc(-c2nnn[nH]2)cc1	Nc1ccc(-c2nnn[n-]2)cc1	mol12842	Nc1ccc(-c2nnn[nH]2)cc1
4.55000019073486	QSARToolbox	0	-1	Nc1ccc(-c2nnn[nH]2)cc1	Nc1ccc(-c2nnn[n-]2)cc1	mol12842	Nc1ccc(-c2nnn[nH]2)cc1
6.49	Datawarrior	1	0	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	NC(c1ncc[nH]1)c1ncc[nH]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
4.07	Datawarrior	2	1	NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
6.4899998	OCHEM	1	0	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	NC(c1ncc[nH]1)c1ncc[nH]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
4.07000017166138	QSARToolbox	2	1	NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1	[NH3+]C(c1ncc[nH]1)c1ncc[nH]1,NC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol12843	NC(c1ncc[nH]1)c1ncc[nH]1
3.1	Datawarrior	1	0	CSc1nc2nc[nH]c2c(N)[nH+]1,CSc1nc([NH3+])c2[nH]cnc2n1,CSc1nc(N)c2[nH]c[nH+]c2n1,CSc1nc(N)c2[nH]cnc2[nH+]1	CSc1nc(N)c2[nH]cnc2n1	mol12844	CSc1nc(N)c2[nH]cnc2n1
10.2	Datawarrior	0	-1	CSc1nc(N)c2[nH]cnc2n1	CSc1nc(N)c2[n-]cnc2n1	mol12844	CSc1nc(N)c2[nH]cnc2n1
3.0999999	OCHEM	1	0	CSc1nc2nc[nH]c2c(N)[nH+]1,CSc1nc([NH3+])c2[nH]cnc2n1,CSc1nc(N)c2[nH]c[nH+]c2n1,CSc1nc(N)c2[nH]cnc2[nH+]1	CSc1nc(N)c2[nH]cnc2n1	mol12844	CSc1nc(N)c2[nH]cnc2n1
4.28	Datawarrior	0	-1	NC1=NS(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[n-]c21,NC1=NS(=O)(=O)[N-]c2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
0.28	Datawarrior	1	0	NC1=NS(=O)(=O)Nc2[nH+]c[nH]c21,NC1=NS(=O)(=O)[NH2+]c2nc[nH]c21,NC1=[NH+]S(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
12.21	Datawarrior	-1	-2	NC1=NS(=O)(=O)Nc2nc[n-]c21,NC1=NS(=O)(=O)[N-]c2nc[nH]c21	NC1=NS(=O)(=O)[N-]c2nc[n-]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
4.2800002	OCHEM	0	-1	NC1=NS(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[n-]c21,NC1=NS(=O)(=O)[N-]c2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
0.280000001192093	QSARToolbox	1	0	NC1=NS(=O)(=O)Nc2[nH+]c[nH]c21,NC1=NS(=O)(=O)[NH2+]c2nc[nH]c21,NC1=[NH+]S(=O)(=O)Nc2nc[nH]c21	NC1=NS(=O)(=O)Nc2nc[nH]c21	mol12845	NC1=NS(=O)(=O)Nc2nc[nH]c21
10.43	Datawarrior	0	-1	Cn1c(N)nc2nc[nH]c2c1=O	Cn1c(N)nc2nc[n-]c2c1=O	mol12846	Cn1c(N)nc2nc[nH]c2c1=O
3.2	Datawarrior	1	0	Cn1c([NH3+])nc2nc[nH]c2c1=O,Cn1c(N)nc2[nH+]c[nH]c2c1=O,Cn1c(N)[nH+]c2nc[nH]c2c1=O	Cn1c(N)nc2nc[nH]c2c1=O	mol12846	Cn1c(N)nc2nc[nH]c2c1=O
4.61	Datawarrior	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
4.6100001	OCHEM	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
4.6100001335144	QSARToolbox	1	0	Cn1c(N)[nH+]c(=O)c2[nH]cnc21,Cn1c([NH3+])nc(=O)c2[nH]cnc21,Cn1c(N)nc(=O)c2[nH]c[nH+]c21	Cn1c(N)nc(=O)c2[nH]cnc21	mol12847	Cn1c(N)nc(=O)c2[nH]cnc21
3.7	Datawarrior	1	0	COc1nc([NH3+])c2[nH]cnc2n1,COc1nc2nc[nH]c2c(N)[nH+]1,COc1nc(N)c2[nH]c[nH+]c2n1,COc1nc(N)c2[nH]cnc2[nH+]1	COc1nc(N)c2[nH]cnc2n1	mol12848	COc1nc(N)c2[nH]cnc2n1
10.0	Datawarrior	0	-1	COc1nc(N)c2[nH]cnc2n1	COc1nc(N)c2[n-]cnc2n1	mol12848	COc1nc(N)c2[nH]cnc2n1
5.7	Datawarrior	1	0	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	Cn1ccnc1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
0.4	Datawarrior	2	1	Cn1cc[nH+]c1-c1cccc[nH+]1	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
5.6999998	OCHEM	1	0	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	Cn1ccnc1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
0.400000005960465	QSARToolbox	2	1	Cn1cc[nH+]c1-c1cccc[nH+]1	Cn1ccnc1-c1cccc[nH+]1,Cn1cc[nH+]c1-c1ccccn1	mol12849	Cn1ccnc1-c1ccccn1
1.36	Datawarrior	1	0	Cc1ccn(-c2ccccn2)[nH+]1,Cc1ccn(-c2cccc[nH+]2)n1	Cc1ccn(-c2ccccn2)n1	mol12850	Cc1ccn(-c2ccccn2)n1
-3.9	Datawarrior	2	1	Cc1ccn(-c2cccc[nH+]2)[nH+]1	Cc1ccn(-c2ccccn2)[nH+]1,Cc1ccn(-c2cccc[nH+]2)n1	mol12850	Cc1ccn(-c2ccccn2)n1
6.1	Datawarrior	1	0	Cn1c(=N[NH3+])sc2ccccc21,Cn1c(=[NH+]N)sc2ccccc21	Cn1c(=NN)sc2ccccc21	mol12851	Cn1c(=NN)sc2ccccc21
6.0999999	OCHEM	1	0	Cn1c(=N[NH3+])sc2ccccc21,Cn1c(=[NH+]N)sc2ccccc21	Cn1c(=NN)sc2ccccc21	mol12851	Cn1c(=NN)sc2ccccc21
6.09999990463257	QSARToolbox	1	0	Cn1c(=N[NH3+])sc2ccccc21,Cn1c(=[NH+]N)sc2ccccc21	Cn1c(=NN)sc2ccccc21	mol12851	Cn1c(=NN)sc2ccccc21
8.2	Datawarrior	1	0	Cn1c2c(sc1=N[NH3+])CCCC2,Cn1c2c(sc1=[NH+]N)CCCC2	Cn1c2c(sc1=NN)CCCC2	mol12852	Cn1c2c(sc1=NN)CCCC2
8.1999998	OCHEM	1	0	Cn1c2c(sc1=N[NH3+])CCCC2,Cn1c2c(sc1=[NH+]N)CCCC2	Cn1c2c(sc1=NN)CCCC2	mol12852	Cn1c2c(sc1=NN)CCCC2
5.07	Datawarrior	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
5.0700002	OCHEM	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
5.07000017166138	QSARToolbox	0	-1	COc1ccc2c(c1)[nH+]nn2[O-],COc1ccc2c(c1)nnn2O	COc1ccc2c(c1)nnn2[O-]	mol12853	COc1ccc2c(c1)nnn2O
4.73	Datawarrior	1	0	O=C(O)[C@@H]1Cc2[nH]c[nH+]c2CN1,O=C(O)[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2C[NH2+]1	O=C(O)[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
8.58	Datawarrior	0	-1	O=C(O)[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	O=C([O-])[C@@H]1Cc2[nH]cnc2CN1,O=C(O)[C@@H]1Cc2[n-]cnc2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
8.5799999	OCHEM	0	-1	O=C(O)[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	O=C([O-])[C@@H]1Cc2[nH]cnc2CN1,O=C(O)[C@@H]1Cc2[n-]cnc2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
6.71	Datawarrior	0	-1	O=S1(=O)N=CNc2ccncc21	O=S1(=O)N=C[N-]c2ccncc21	mol12855	O=S1(=O)N=CNc2ccncc21
6.71000003814697	QSARToolbox	0	-1	O=S1(=O)N=CNc2ccncc21	O=S1(=O)N=C[N-]c2ccncc21	mol12855	O=S1(=O)N=CNc2ccncc21
7.03	Datawarrior	0	-1	O=S1(=O)N=CNc2ncccc21	O=S1(=O)N=C[N-]c2ncccc21	mol12856	O=S1(=O)N=CNc2ncccc21
7.0300002	OCHEM	0	-1	O=S1(=O)N=CNc2ncccc21	O=S1(=O)N=C[N-]c2ncccc21	mol12856	O=S1(=O)N=CNc2ncccc21
7.03000020980835	QSARToolbox	0	-1	O=S1(=O)N=CNc2ncccc21	O=S1(=O)N=C[N-]c2ncccc21	mol12856	O=S1(=O)N=CNc2ncccc21
6.94	Datawarrior	0	-1	O=S1(=O)N=CNc2cccnc21	O=S1(=O)N=C[N-]c2cccnc21	mol12857	O=S1(=O)N=CNc2cccnc21
6.9400001	OCHEM	0	-1	O=S1(=O)N=CNc2cccnc21	O=S1(=O)N=C[N-]c2cccnc21	mol12857	O=S1(=O)N=CNc2cccnc21
6.94000005722046	QSARToolbox	0	-1	O=S1(=O)N=CNc2cccnc21	O=S1(=O)N=C[N-]c2cccnc21	mol12857	O=S1(=O)N=CNc2cccnc21
4.57	Datawarrior	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
4.5700002	OCHEM	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
4.57000017166138	QSARToolbox	0	-1	Cc1cc2nnn(O)c2cc1Cl,Cc1cc2[nH+]nn([O-])c2cc1Cl	Cc1cc2nnn([O-])c2cc1Cl	mol12858	Cc1cc2nnn(O)c2cc1Cl
4.09	Datawarrior	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
4.0900002	OCHEM	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
4.09000015258789	QSARToolbox	0	-1	Cc1c(Cl)ccc2c1nnn2O,Cc1c(Cl)ccc2c1[nH+]nn2[O-]	Cc1c(Cl)ccc2c1nnn2[O-]	mol12859	Cc1c(Cl)ccc2c1nnn2O
7.6	Datawarrior	0	-1	""	""	mol12860	[N-]=[N+]=Nc1ncnc2nc[nH]c12
7.5999999	OCHEM	0	-1	""	""	mol12860	[N-]=[N+]=Nc1ncnc2nc[nH]c12
3.54	Datawarrior	0	-1	O=C(O)[C@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@H](P)C(=O)O	mol12861	O=C(O)[C@H](P)CC[C@H](P)C(=O)O
4.49	Datawarrior	0	-1	O=C(O)[C@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@H](P)C(=O)O	mol12861	O=C(O)[C@H](P)CC[C@H](P)C(=O)O
3.53999996185303	QSARToolbox	0	-1	O=C(O)[C@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@H](P)C(=O)O	mol12861	O=C(O)[C@H](P)CC[C@H](P)C(=O)O
3.62	Datawarrior	0	-1	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@@H](P)CC[C@H](P)C(=O)O	mol12862	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O
4.41	Datawarrior	0	-1	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O	O=C([O-])[C@@H](P)CC[C@H](P)C(=O)O	mol12862	O=C(O)[C@@H](P)CC[C@H](P)C(=O)O
4.89	Datawarrior	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
4.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
4.8899999	OCHEM	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
3.805	AttenGpKa training set	0	-1	CCCCCCCCCC(=O)O	CCCCCCCCCC(=O)[O-]	mol12863	CCCCCCCCCC(=O)O
5.65	Datawarrior	0	-1	CCC[Si](C)(CCC)CC(=O)O	CCC[Si](C)(CCC)CC(=O)[O-]	mol12864	CCC[Si](C)(CCC)CC(=O)O
5.6500001	OCHEM	0	-1	CCC[Si](C)(CCC)CC(=O)O	CCC[Si](C)(CCC)CC(=O)[O-]	mol12864	CCC[Si](C)(CCC)CC(=O)O
5.65000009536743	QSARToolbox	0	-1	CCC[Si](C)(CCC)CC(=O)O	CCC[Si](C)(CCC)CC(=O)[O-]	mol12864	CCC[Si](C)(CCC)CC(=O)O
5.06	Datawarrior	0	-1	C[Si](C)(C)CCCCCC(=O)O	C[Si](C)(C)CCCCCC(=O)[O-]	mol12865	C[Si](C)(C)CCCCCC(=O)O
5.0599999	OCHEM	0	-1	C[Si](C)(C)CCCCCC(=O)O	C[Si](C)(C)CCCCCC(=O)[O-]	mol12865	C[Si](C)(C)CCCCCC(=O)O
5.05999994277954	QSARToolbox	0	-1	C[Si](C)(C)CCCCCC(=O)O	C[Si](C)(C)CCCCCC(=O)[O-]	mol12865	C[Si](C)(C)CCCCCC(=O)O
8.23	Datawarrior	0	-1	CCCCCCCCC(=O)OO	CCCCCCCCC(=O)O[O-]	mol12866	CCCCCCCCC(=O)OO
8.2299995	OCHEM	0	-1	CCCCCCCCC(=O)OO	CCCCCCCCC(=O)O[O-]	mol12866	CCCCCCCCC(=O)OO
8.22999954223633	QSARToolbox	0	-1	CCCCCCCCC(=O)OO	CCCCCCCCC(=O)O[O-]	mol12866	CCCCCCCCC(=O)OO
7.16	Datawarrior	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
7.1599998	OCHEM	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
7.15999984741211	QSARToolbox	1	0	CCCCN(C)[NH+](C)CCCC	CCCCN(C)N(C)CCCC	mol12868	CCCCN(C)N(C)CCCC
4.3	Datawarrior	0	-1	NC(=O)[C@H](CCC(=O)O)NC=O	NC(=O)[C@H](CCC(=O)[O-])NC=O	mol12869	NC(=O)C(CCC(=O)O)NC=O
4.3000002	OCHEM	0	-1	NC(=O)[C@H](CCC(=O)O)NC=O	NC(=O)[C@H](CCC(=O)[O-])NC=O	mol12869	NC(=O)C(CCC(=O)O)NC=O
9.77	Datawarrior	-1	-2	COC(=O)CC(=NO)C(C)=N[O-],COC(=O)CC(=N[O-])C(C)=NO	COC(=O)CC(=N[O-])C(C)=N[O-]	mol12870	COC(=O)CC(=NO)C(C)=NO
11.55	Datawarrior	-1	-2	COC(=O)CC(=NO)C(C)=N[O-],COC(=O)CC(=N[O-])C(C)=NO	COC(=O)CC(=N[O-])C(C)=N[O-]	mol12870	COC(=O)CC(=NO)C(C)=NO
9.7700005	OCHEM	-1	-2	COC(=O)CC(=NO)C(C)=N[O-],COC(=O)CC(=N[O-])C(C)=NO	COC(=O)CC(=N[O-])C(C)=N[O-]	mol12870	COC(=O)CC(=NO)C(C)=NO
11.5500001907349	QSARToolbox	-1	-2	COC(=O)CC(=NO)C(C)=N[O-],COC(=O)CC(=N[O-])C(C)=NO	COC(=O)CC(=N[O-])C(C)=N[O-]	mol12870	COC(=O)CC(=NO)C(C)=NO
9.7	Datawarrior	-1	-2	CC(=O)OCC(=N[O-])C(C)=NO,CC(=O)OCC(=NO)C(C)=N[O-]	CC(=O)OCC(=N[O-])C(C)=N[O-]	mol12871	CC(=O)OCC(=NO)C(C)=NO
11.5	Datawarrior	-1	-2	CC(=O)OCC(=N[O-])C(C)=NO,CC(=O)OCC(=NO)C(C)=N[O-]	CC(=O)OCC(=N[O-])C(C)=N[O-]	mol12871	CC(=O)OCC(=NO)C(C)=NO
9.6999998	OCHEM	-1	-2	CC(=O)OCC(=N[O-])C(C)=NO,CC(=O)OCC(=NO)C(C)=N[O-]	CC(=O)OCC(=N[O-])C(C)=N[O-]	mol12871	CC(=O)OCC(=NO)C(C)=NO
9.69999980926514	QSARToolbox	-1	-2	CC(=O)OCC(=N[O-])C(C)=NO,CC(=O)OCC(=NO)C(C)=N[O-]	CC(=O)OCC(=N[O-])C(C)=N[O-]	mol12871	CC(=O)OCC(=NO)C(C)=NO
9.25	Datawarrior	1	0	C=C(C)C(=O)NCCC[NH+](C)C	C=C(C)C(=O)NCCCN(C)C	mol12873	C=C(C)C(=O)NCCCN(C)C
8.51	Datawarrior	1	0	C=C(C)C(=O)N[C@@H](C)C[NH+](C)C	C=C(C)C(=O)N[C@@H](C)CN(C)C	mol12874	C=C(C)C(=O)NC(C)CN(C)C
8.5100002	OCHEM	1	0	C=C(C)C(=O)N[C@@H](C)C[NH+](C)C	C=C(C)C(=O)N[C@@H](C)CN(C)C	mol12874	C=C(C)C(=O)NC(C)CN(C)C
8.51000022888184	QSARToolbox	1	0	C=C(C)C(=O)N[C@@H](C)C[NH+](C)C	C=C(C)C(=O)N[C@@H](C)CN(C)C	mol12874	C=C(C)C(=O)NC(C)CN(C)C
9.65	Datawarrior	1	0	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	CCN(C)CCOCCN(C)C	mol12875	CCN(C)CCOCCN(C)C
7.96	Datawarrior	2	1	CC[NH+](C)CCOCC[NH+](C)C	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	mol12875	CCN(C)CCOCCN(C)C
9.6499996	OCHEM	1	0	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	CCN(C)CCOCCN(C)C	mol12875	CCN(C)CCOCCN(C)C
9.32	OCHEM	1	0	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	CCN(C)CCOCCN(C)C	mol12875	CCN(C)CCOCCN(C)C
9.61999988555908	QSARToolbox	1	0	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	CCN(C)CCOCCN(C)C	mol12875	CCN(C)CCOCCN(C)C
7.94000005722046	QSARToolbox	2	1	CC[NH+](C)CCOCC[NH+](C)C	CC[NH+](C)CCOCCN(C)C,CCN(C)CCOCC[NH+](C)C	mol12875	CCN(C)CCOCCN(C)C
10.63	Datawarrior	1	0	CCCCCCCCCCC[NH3+]	CCCCCCCCCCCN	mol950	CCCCCCCCCCCN
9.6	Datawarrior	1	0	C#CC(C)(C)[NH+](CC)C(C)(C)C	C#CC(C)(C)N(CC)C(C)(C)C	mol12876	C#CC(C)(C)N(CC)C(C)(C)C
9.6000004	OCHEM	1	0	C#CC(C)(C)[NH+](CC)C(C)(C)C	C#CC(C)(C)N(CC)C(C)(C)C	mol12876	C#CC(C)(C)N(CC)C(C)(C)C
8.8	Datawarrior	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
8.8000002	OCHEM	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
7.09999990463257	QSARToolbox	1	0	C#CC(CC)(CC)[NH+](C)C(C)C	C#CC(CC)(CC)N(C)C(C)C	mol12877	C#CC(CC)(CC)N(C)C(C)C
8.7	Datawarrior	1	0	C#C[C@](C)(C(C)C)[NH+](C)C(C)C	C#C[C@](C)(C(C)C)N(C)C(C)C	mol12878	C#CC(C)(C(C)C)N(C)C(C)C
8.6999998	OCHEM	1	0	C#C[C@](C)(C(C)C)[NH+](C)C(C)C	C#C[C@](C)(C(C)C)N(C)C(C)C	mol12878	C#CC(C)(C(C)C)N(C)C(C)C
6.65	Datawarrior	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C#C	C#CC(C)(C)N(C)C(C)(C)C#C	mol5888	C#CC(C)(C)N(C)C(C)(C)C#C
6.6500001	OCHEM	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C#C	C#CC(C)(C)N(C)C(C)(C)C#C	mol5888	C#CC(C)(C)N(C)C(C)(C)C#C
6.65000009536743	QSARToolbox	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C#C	C#CC(C)(C)N(C)C(C)(C)C#C	mol5888	C#CC(C)(C)N(C)C(C)(C)C#C
3.4	Datawarrior	0	-1	CC(C)CN(CC(C)C)C(=S)S	CC(C)CN(CC(C)C)C(=S)[S-]	mol12879	CC(C)CN(CC(C)C)C(=S)S
3.4000001	OCHEM	0	-1	CC(C)CN(CC(C)C)C(=S)S	CC(C)CN(CC(C)C)C(=S)[S-]	mol12879	CC(C)CN(CC(C)C)C(=S)S
3.40000009536743	QSARToolbox	0	-1	CC(C)CN(CC(C)C)C(=S)S	CC(C)CN(CC(C)C)C(=S)[S-]	mol12879	CC(C)CN(CC(C)C)C(=S)S
8.43	Datawarrior	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
8.4300003	OCHEM	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
5.57000017166138	QSARToolbox	1	0	CCCCSCC[NH+](CC)CC	CCCCSCCN(CC)CC	mol12880	CCCCSCCN(CC)CC
8.23	Datawarrior	1	0	CC(C)C[NH+](CCS)CC(C)C	CC(C)C[NH+](CC[S-])CC(C)C,CC(C)CN(CCS)CC(C)C	mol12881	CC(C)CN(CCS)CC(C)C
8.2299995	OCHEM	1	0	CC(C)C[NH+](CCS)CC(C)C	CC(C)C[NH+](CC[S-])CC(C)C,CC(C)CN(CCS)CC(C)C	mol12881	CC(C)CN(CCS)CC(C)C
5.76999998092651	QSARToolbox	1	0	CC(C)C[NH+](CCS)CC(C)C	CC(C)C[NH+](CC[S-])CC(C)C,CC(C)CN(CCS)CC(C)C	mol12881	CC(C)CN(CCS)CC(C)C
8.83	Datawarrior	1	0	CC[NH+](CC)CCSCC(C)C	CCN(CC)CCSCC(C)C	mol12882	CCN(CC)CCSCC(C)C
8.8299999	OCHEM	1	0	CC[NH+](CC)CCSCC(C)C	CCN(CC)CCSCC(C)C	mol12882	CCN(CC)CCSCC(C)C
5.17000007629395	QSARToolbox	1	0	CC[NH+](CC)CCSCC(C)C	CCN(CC)CCSCC(C)C	mol12882	CCN(CC)CCSCC(C)C
11.57	Datawarrior	0	-1	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	CCCCN(CC[S-])CCCC	mol12883	CCCCN(CCS)CCCC
7.76	Datawarrior	1	0	CCCC[NH+](CCS)CCCC	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	mol12883	CCCCN(CCS)CCCC
7.7600002	OCHEM	1	0	CCCC[NH+](CCS)CCCC	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	mol12883	CCCCN(CCS)CCCC
7.76000022888184	QSARToolbox	1	0	CCCC[NH+](CCS)CCCC	CCCC[NH+](CC[S-])CCCC,CCCCN(CCS)CCCC	mol12883	CCCCN(CCS)CCCC
9.13	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]C(C)C	C=C(C)C(=O)OCCNC(C)C	mol12884	C=C(C)C(=O)OCCNC(C)C
9.1300001	OCHEM	1	0	C=C(C)C(=O)OCC[NH2+]C(C)C	C=C(C)C(=O)OCCNC(C)C	mol12884	C=C(C)C(=O)OCCNC(C)C
9.13000011444092	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]C(C)C	C=C(C)C(=O)OCCNC(C)C	mol12884	C=C(C)C(=O)OCCNC(C)C
9.33	Datawarrior	1	0	CC(C)[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)N(C[C@H](C)O)C[C@H](C)O	mol12885	CC(O)CN(CC(C)O)C(C)C
9.3299999	OCHEM	1	0	CC(C)[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)N(C[C@H](C)O)C[C@H](C)O	mol12885	CC(O)CN(CC(C)O)C(C)C
8.9	Datawarrior	1	0	CCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCN(C[C@H](C)O)C[C@@H](C)O	mol3167	CCCN(CC(C)O)CC(C)O
8.8999996	OCHEM	1	0	CCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCN(C[C@H](C)O)C[C@@H](C)O	mol3167	CCCN(CC(C)O)CC(C)O
8.6	OCHEM	1	0	CCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCN(C[C@H](C)O)C[C@@H](C)O	mol3167	CCCN(CC(C)O)CC(C)O
7.96	Datawarrior	1	0	C=C(C)C(=O)O[C@H](C)C[NH+](C)C	C=C(C)C(=O)O[C@H](C)CN(C)C	mol12886	C=C(C)C(=O)OC(C)CN(C)C
7.96000003814697	QSARToolbox	1	0	C=C(C)C(=O)O[C@H](C)C[NH+](C)C	C=C(C)C(=O)O[C@H](C)CN(C)C	mol12886	C=C(C)C(=O)OC(C)CN(C)C
8.55	Datawarrior	1	0	C=CC(=O)OCC[NH+](CC)CC	C=CC(=O)OCCN(CC)CC	mol12887	C=CC(=O)OCCN(CC)CC
8.5500002	OCHEM	1	0	C=CC(=O)OCC[NH+](CC)CC	C=CC(=O)OCCN(CC)CC	mol12887	C=CC(=O)OCCN(CC)CC
8.5600004196167	QSARToolbox	1	0	C=CC(=O)OCC[NH+](CC)CC	C=CC(=O)OCCN(CC)CC	mol12887	C=CC(=O)OCCN(CC)CC
10.6	Datawarrior	0	-1	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	CCCCCCNCCC(=O)[O-]	mol12888	CCCCCCNCCC(=O)O
3.61	Datawarrior	1	0	CCCCCC[NH2+]CCC(=O)O	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	mol12888	CCCCCCNCCC(=O)O
3.6099999	OCHEM	1	0	CCCCCC[NH2+]CCC(=O)O	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	mol12888	CCCCCCNCCC(=O)O
10.6000003814697	QSARToolbox	0	-1	CCCCCC[NH2+]CCC(=O)[O-],CCCCCCNCCC(=O)O	CCCCCCNCCC(=O)[O-]	mol12888	CCCCCCNCCC(=O)O
11.02	Datawarrior	0	-1	[NH3+]CCCCCCCCC(=O)[O-],NCCCCCCCCC(=O)O	NCCCCCCCCC(=O)[O-]	mol12889	NCCCCCCCCC(=O)O
4.53	Datawarrior	1	0	[NH3+]CCCCCCCCC(=O)O	[NH3+]CCCCCCCCC(=O)[O-],NCCCCCCCCC(=O)O	mol12889	NCCCCCCCCC(=O)O
4.5300002	OCHEM	1	0	[NH3+]CCCCCCCCC(=O)O	[NH3+]CCCCCCCCC(=O)[O-],NCCCCCCCCC(=O)O	mol12889	NCCCCCCCCC(=O)O
9.27	Datawarrior	0	-1	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	NCCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
4.12	Datawarrior	1	0	[NH3+]CCC#CC#CCCC(=O)O	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
4.1199999	OCHEM	1	0	[NH3+]CCC#CC#CCCC(=O)O	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
9.2700005	OCHEM	0	-1	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	NCCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
9.27000045776367	QSARToolbox	0	-1	NCCC#CC#CCCC(=O)O,[NH3+]CCC#CC#CCCC(=O)[O-]	NCCC#CC#CCCC(=O)[O-]	mol12890	NCCC#CC#CCCC(=O)O
9.3	Datawarrior	1	0	CC(C)C(=O)C(C)(C)C[NH+](C)C	CC(C)C(=O)C(C)(C)CN(C)C	mol12891	CC(C)C(=O)C(C)(C)CN(C)C
9.3000002	OCHEM	1	0	CC(C)C(=O)C(C)(C)C[NH+](C)C	CC(C)C(=O)C(C)(C)CN(C)C	mol12891	CC(C)C(=O)C(C)(C)CN(C)C
9.71	Datawarrior	1	0	C=CC[C@](C)(O)C[NH+](CC)CC	C=CC[C@](C)(O)CN(CC)CC	mol12892	C=CCC(C)(O)CN(CC)CC
9.71000003814697	QSARToolbox	1	0	C=CC[C@](C)(O)C[NH+](CC)CC	C=CC[C@](C)(O)CN(CC)CC	mol12892	C=CCC(C)(O)CN(CC)CC
3.52	Datawarrior	0	-1	NC(=O)C#CC#C/C=C/C(=O)O	NC(=O)C#CC#C/C=C/C(=O)[O-]	mol12893	NC(=O)C#CC#C/C=C/C(=O)O
3.5	QSARToolbox	0	-1	NC(=O)C#CC#C/C=C/C(=O)O	NC(=O)C#CC#C/C=C/C(=O)[O-]	mol12893	NC(=O)C#CC#C/C=C/C(=O)O
3.54999995231628	QSARToolbox	0	-1	NC(=O)C#CC#C/C=C/C(=O)O	NC(=O)C#CC#C/C=C/C(=O)[O-]	mol12893	NC(=O)C#CC#C/C=C/C(=O)O
6.1	Datawarrior	1	0	C[NH+](C)C[C@@H](CSC#N)SC#N	CN(C)C[C@@H](CSC#N)SC#N	mol12895	CN(C)CC(CSC#N)SC#N
6.0999999	OCHEM	1	0	C[NH+](C)C[C@@H](CSC#N)SC#N	CN(C)C[C@@H](CSC#N)SC#N	mol12895	CN(C)CC(CSC#N)SC#N
6.09999990463257	QSARToolbox	1	0	C[NH+](C)C[C@@H](CSC#N)SC#N	CN(C)C[C@@H](CSC#N)SC#N	mol12895	CN(C)CC(CSC#N)SC#N
10.2	Datawarrior	1	0	C[NH+](C)/N=C(\N)CC[Si](C)(C)C,CN(C)/[NH+]=C(\N)CC[Si](C)(C)C	CN(C)/N=C(\N)CC[Si](C)(C)C	mol12896	CN(C)/N=C(\N)CC[Si](C)(C)C
2.5	Datawarrior	2	1	NC(=O)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[OH+])NOCC[C@H](N)C(O)=[OH+],NC(=[OH+])NOCC[C@H]([NH3+])C(=O)O	NC(=O)NOCC[C@H]([NH3+])C(=O)O	mol12897	NC(=O)NOCCC(N)C(=O)O
8.9	Datawarrior	0	-1	NC(=O)NOCC[C@H]([NH3+])C(=O)[O-],NC(=O)NOCC[C@H](N)C(=O)O	NC(=O)NOCC[C@H](N)C(=O)[O-]	mol12897	NC(=O)NOCCC(N)C(=O)O
8.8999996	OCHEM	0	-1	NC(=O)NOCC[C@H]([NH3+])C(=O)[O-],NC(=O)NOCC[C@H](N)C(=O)O	NC(=O)NOCC[C@H](N)C(=O)[O-]	mol12897	NC(=O)NOCCC(N)C(=O)O
4.89	Datawarrior	0	-1	CNC(=O)CS(=O)(=O)NC(N)=O	CNC(=O)CS(=O)(=O)[N-]C(N)=O	mol12898	CNC(=O)CS(=O)(=O)NC(N)=O
4.8899999	OCHEM	0	-1	CNC(=O)CS(=O)(=O)NC(N)=O	CNC(=O)CS(=O)(=O)[N-]C(N)=O	mol12898	CNC(=O)CS(=O)(=O)NC(N)=O
4.8899998664856	QSARToolbox	0	-1	CNC(=O)CS(=O)(=O)NC(N)=O	CNC(=O)CS(=O)(=O)[N-]C(N)=O	mol12898	CNC(=O)CS(=O)(=O)NC(N)=O
5.21	Datawarrior	0	-1	C[C@H](C(N)=O)S(=O)(=O)NC(N)=O	C[C@H](C(N)=O)S(=O)(=O)[N-]C(N)=O	mol12899	CC(C(N)=O)S(=O)(=O)NC(N)=O
5.21000003814697	QSARToolbox	0	-1	C[C@H](C(N)=O)S(=O)(=O)NC(N)=O	C[C@H](C(N)=O)S(=O)(=O)[N-]C(N)=O	mol12899	CC(C(N)=O)S(=O)(=O)NC(N)=O
8.68	Datawarrior	1	0	CN(C)CCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCNC(=O)/C=N/O	C[NH+](C)CCCNC(=O)/C=N/[O-],CN(C)CCCNC(=O)/C=N/O	mol12900	CN(C)CCCNC(=O)/C=N/O
9.78	Datawarrior	0	-1	C[NH+](C)CCCNC(=O)/C=N/[O-],CN(C)CCCNC(=O)/C=N/O	CN(C)CCCNC(=O)/C=N/[O-]	mol12900	CN(C)CCCNC(=O)/C=N/O
9.44	Datawarrior	1	0	C1C[NH+]2CC[C@@H]3OC[C@H]1[C@@H]32	C1CN2CC[C@@H]3OC[C@H]1[C@@H]32	mol12901	C1CN2CC[C@@H]3OC[C@H]1[C@@H]32
7.82	Datawarrior	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.8200002	OCHEM	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.95	Baltruschat ChEMBL	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
9.39999961853027	QSARToolbox	-1	-2	O=c1cc(CO)occ1[O-]	O=c1cc([CH-][O-])occ1O,O=c1cc([CH-]O)occ1[O-],O=c1cc(C[O-])occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.75	QSARToolbox	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.90000009536743	QSARToolbox	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
7.68	AttenGpKa training set	0	-1	O=c1cc(CO)occ1O	O=c1cc(CO)occ1[O-]	mol12902	O=c1cc(CO)occ1O
5.15	Datawarrior	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
5.1	OCHEM	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
5.1500001	OCHEM	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
4.8	AttenGpKa training set	0	-1	CC1(C)OC(=O)CC(=O)O1	CC1(C)OC(=O)[CH-]C(=O)O1	mol12903	CC1(C)OC(=O)CC(=O)O1
2.72	Datawarrior	0	-1	O=C1CC(=O)CS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CC(=O)C1,O=C1[CH-]C(=O)CS(=O)(=O)C1	mol12904	O=C1CC(=O)CS(=O)(=O)C1
2.76	AttenGpKa training set	0	-1	O=C1CC(=O)CS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CC(=O)C1,O=C1[CH-]C(=O)CS(=O)(=O)C1	mol12904	O=C1CC(=O)CS(=O)(=O)C1
10.15	Datawarrior	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
10.2	OCHEM	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
10.1000003814697	QSARToolbox	0	-1	Cc1ccc(O)c(CO)c1	Cc1ccc([O-])c(CO)c1	mol12905	Cc1ccc(O)c(CO)c1
5.62	Datawarrior	0	-1	C[C@H]1C[C@H](C)C(=O)CC1=O	C[C-]1C[C@H](C)C(=O)CC1=O,C[C@H]1C[C@H](C)C(=O)[CH-]C1=O	mol12906	CC1CC(C)C(=O)CC1=O
5.6199999	OCHEM	0	-1	C[C@H]1C[C@H](C)C(=O)CC1=O	C[C-]1C[C@H](C)C(=O)CC1=O,C[C@H]1C[C@H](C)C(=O)[CH-]C1=O	mol12906	CC1CC(C)C(=O)CC1=O
4.8	Datawarrior	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.51	OCHEM	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.8000002	OCHEM	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.80000019073486	QSARToolbox	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.725	AttenGpKa training set	0	-1	O=C(O)CC1CCCCC1	O=C([O-])CC1CCCCC1	mol12907	O=C(O)CC1CCCCC1
4.88	Datawarrior	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol12908	C[C@@H]1CCC[C@H](C(=O)O)C1
5.04	Datawarrior	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol12909	C[C@H]1CC[C@@H](C(=O)O)CC1
5.03999996185303	QSARToolbox	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol12909	C[C@H]1CC[C@@H](C(=O)O)CC1
4.89	Datawarrior	0	-1	C[C@H]1CC[C@H](C(=O)O)CC1	C[C@H]1CC[C@H](C(=O)[O-])CC1	mol12910	C[C@H]1CC[C@H](C(=O)O)CC1
4.8899998664856	QSARToolbox	0	-1	C[C@H]1CC[C@H](C(=O)O)CC1	C[C@H]1CC[C@H](C(=O)[O-])CC1	mol12910	C[C@H]1CC[C@H](C(=O)O)CC1
5.04	Datawarrior	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol12911	C[C@@H]1CCCC[C@@H]1C(=O)O
5.03999996185303	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol12911	C[C@@H]1CCCC[C@@H]1C(=O)O
4.74	Datawarrior	0	-1	C[C@H]1CCCC[C@@H]1C(=O)O	C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol12912	C[C@H]1CCCC[C@@H]1C(=O)O
4.73999977111816	QSARToolbox	0	-1	C[C@H]1CCCC[C@@H]1C(=O)O	C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol12912	C[C@H]1CCCC[C@@H]1C(=O)O
4.74	Datawarrior	0	-1	C[C@H]1CC[C@H](C)C1C(=O)O	C[C@H]1CC[C@H](C)C1C(=O)[O-]	mol12913	C[C@H]1CC[C@H](C)C1C(=O)O
4.69	Datawarrior	0	-1	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@H]1C(=O)[O-]	mol12914	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O
4.69000005722046	QSARToolbox	0	-1	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@H]1C(=O)[O-]	mol12914	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O
5.4	Datawarrior	0	-1	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)[O-]	mol12915	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O
5.40000009536743	QSARToolbox	0	-1	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)[O-]	mol12915	C[C@@H]1CC[C@H](C)[C@@H]1C(=O)O
5.13	Datawarrior	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
5.1300001	OCHEM	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
5.13000011444092	QSARToolbox	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
5.16	AttenGpKa training set	0	-1	CC1(C(=O)O)CCCCC1	CC1(C(=O)[O-])CCCCC1	mol12916	CC1(C(=O)O)CCCCC1
10.37	Datawarrior	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
9.19	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
9.9	OCHEM	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.1	OCHEM	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.0600004196167	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.539999961853	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.1700000762939	QSARToolbox	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
10.25333333	AttenGpKa training set	0	-1	CC(=O)c1ccccc1O	CC(=O)c1ccccc1[O-]	mol12917	CC(=O)c1ccccc1O
3.5	Datawarrior	0	-1	CC[C@H]1C(=O)[C@@H](CC)C1=O	CC[C-]1C(=O)C(CC)C1=O	mol12918	CCC1C(=O)C(CC)C1=O
4.45	Datawarrior	0	-1	O=C(O)CCc1ccsc1	O=C([O-])CCc1ccsc1	mol12922	O=C(O)CCc1ccsc1
4.4499998	OCHEM	0	-1	O=C(O)CCc1ccsc1	O=C([O-])CCc1ccsc1	mol12922	O=C(O)CCc1ccsc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)CCc1ccsc1	O=C([O-])CCc1ccsc1	mol12922	O=C(O)CCc1ccsc1
4.19	Datawarrior	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
4.1900001	OCHEM	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
4.19000005722046	QSARToolbox	0	-1	CCc1cc(C(=O)O)cs1	CCc1cc(C(=O)[O-])cs1	mol12923	CCc1cc(C(=O)O)cs1
4.25	Datawarrior	0	-1	O=C(O)/C=C/c1cccs1	O=C([O-])/C=C/c1cccs1	mol12924	O=C(O)/C=C/c1cccs1
4.34	Datawarrior	0	-1	O=C(O)CCc1cccs1	O=C([O-])CCc1cccs1	mol12925	O=C(O)CCc1cccs1
4.3400002	OCHEM	0	-1	O=C(O)CCc1cccs1	O=C([O-])CCc1cccs1	mol12925	O=C(O)CCc1cccs1
4.34000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccs1	O=C([O-])CCc1cccs1	mol12925	O=C(O)CCc1cccs1
3.83	Datawarrior	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.86	OCHEM	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
4.0	OCHEM	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.8	OCHEM	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.8299999	OCHEM	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.855	OCHEM	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.85999989509583	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.84999990463257	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.88000011444092	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1	O=C([O-])c1cccc(I)c1	mol5616	O=C(O)c1cccc(I)c1
7.4	Datawarrior	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
7.4000001	OCHEM	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
7.40000009536743	QSARToolbox	0	-1	O=Cc1cc(Br)ccc1O	O=Cc1cc(Br)ccc1[O-]	mol12926	O=Cc1cc(Br)ccc1O
4.9	Datawarrior	0	-1	O=c1ccc(O)c(Br)cc1	O=c1ccc([O-])c(Br)cc1	mol12927	O=c1ccc(O)c(Br)cc1
4.9000001	OCHEM	0	-1	O=c1ccc(O)c(Br)cc1	O=c1ccc([O-])c(Br)cc1	mol12927	O=c1ccc(O)c(Br)cc1
1.47	Datawarrior	0	-1	Cc1ccccc1[S@](=O)O	Cc1ccccc1[S@](=O)[O-]	mol12928	Cc1ccccc1S(=O)O
4.8	Datawarrior	0	-1	Cc1cccc([Se@](=O)O)c1	Cc1cccc([Se@](=O)[O-])c1	mol12929	Cc1cccc([Se](=O)O)c1
4.8000002	OCHEM	0	-1	Cc1cccc([Se@](=O)O)c1	Cc1cccc([Se@](=O)[O-])c1	mol12929	Cc1cccc([Se](=O)O)c1
4.80000019073486	QSARToolbox	0	-1	Cc1cccc([Se@](=O)O)c1	Cc1cccc([Se@](=O)[O-])c1	mol12929	Cc1cccc([Se](=O)O)c1
4.88	Datawarrior	0	-1	Cc1ccc([Se@](=O)O)cc1	Cc1ccc([Se@](=O)[O-])cc1	mol10191	Cc1ccc([Se](=O)O)cc1
4.8800001	OCHEM	0	-1	Cc1ccc([Se@](=O)O)cc1	Cc1ccc([Se@](=O)[O-])cc1	mol10191	Cc1ccc([Se](=O)O)cc1
4.88000011444092	QSARToolbox	0	-1	Cc1ccc([Se@](=O)O)cc1	Cc1ccc([Se@](=O)[O-])cc1	mol10191	Cc1ccc([Se](=O)O)cc1
3.6	Datawarrior	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.27	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.5999999	OCHEM	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.085	OCHEM	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.26999998092651	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
3.435	AttenGpKa training set	0	-1	O=C(O)c1ccccc1F	O=C([O-])c1ccccc1F	mol5611	O=C(O)c1ccccc1F
2.93	Datawarrior	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.86	OCHEM	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.9300001	OCHEM	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.83999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.91	AttenGpKa training set	0	-1	O=C(O)c1ccccc1I	O=C([O-])c1ccccc1I	mol5615	O=C(O)c1ccccc1I
2.93	Datawarrior	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.88	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.85	OCHEM	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.9300001	OCHEM	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.80999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.88000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
2.985	AttenGpKa training set	0	-1	O=C(O)c1ccccc1Br	O=C([O-])c1ccccc1Br	mol5596	O=C(O)c1ccccc1Br
10.1	Datawarrior	0	-1	CCc1cc(C)cc(O)c1	CCc1cc(C)cc([O-])c1	mol1372	CCc1cc(C)cc(O)c1
10.1000003814697	QSARToolbox	0	-1	CCc1cc(C)cc(O)c1	CCc1cc(C)cc([O-])c1	mol1372	CCc1cc(C)cc(O)c1
7.85	Datawarrior	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
7.8499999	OCHEM	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
8.14	OCHEM	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
7.69999980926514	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
8.0	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
8.14000034332275	QSARToolbox	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
7.7	AttenGpKa training set	0	-1	Cc1cc(Cl)cc(Cl)c1O	Cc1cc(Cl)cc(Cl)c1[O-]	mol10103	Cc1cc(Cl)cc(Cl)c1O
6.0	Datawarrior	0	-1	Cc1cc(I)c(O)c(I)c1	Cc1cc(I)c([O-])c(I)c1	mol12930	Cc1cc(I)c(O)c(I)c1
7.6	Datawarrior	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
7.5999999	OCHEM	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
7.59999990463257	QSARToolbox	0	-1	Cc1cc(Br)cc(Br)c1O	Cc1cc(Br)cc(Br)c1[O-]	mol12931	Cc1cc(Br)cc(Br)c1O
5.33	Datawarrior	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
5.3299999	OCHEM	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
5.32999992370606	QSARToolbox	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
5.165	AttenGpKa training set	0	-1	CC(=O)c1ccc(S)cc1	CC(=O)c1ccc([S-])cc1	mol1939	CC(=O)c1ccc(S)cc1
6.12	Datawarrior	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
5.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
6.1199999	OCHEM	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
6.11999988555908	QSARToolbox	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
5.88	AttenGpKa training set	0	-1	Oc1c(Cl)ccc(Cl)c1Cl	[O-]c1c(Cl)ccc(Cl)c1Cl	mol441	Oc1c(Cl)ccc(Cl)c1Cl
4.31	Datawarrior	0	-1	O=C(O)/C=C/c1ccoc1	O=C([O-])/C=C/c1ccoc1	mol12933	O=C(O)/C=C/c1ccoc1
4.30999994277954	QSARToolbox	0	-1	O=C(O)/C=C/c1ccoc1	O=C([O-])/C=C/c1ccoc1	mol12933	O=C(O)/C=C/c1ccoc1
4.44	Datawarrior	0	-1	O=C(O)CCc1ccoc1	O=C([O-])CCc1ccoc1	mol12934	O=C(O)CCc1ccoc1
4.4400001	OCHEM	0	-1	O=C(O)CCc1ccoc1	O=C([O-])CCc1ccoc1	mol12934	O=C(O)CCc1ccoc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCc1ccoc1	O=C([O-])CCc1ccoc1	mol12934	O=C(O)CCc1ccoc1
4.6	Datawarrior	0	-1	O=C(O)[C@@H]1CCC[C@H](O)C1	O=C([O-])[C@@H]1CCC[C@H](O)C1	mol12935	O=C(O)[C@@H]1CCC[C@H](O)C1
4.59999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](O)C1	O=C([O-])[C@@H]1CCC[C@H](O)C1	mol12935	O=C(O)[C@@H]1CCC[C@H](O)C1
4.82	Datawarrior	0	-1	O=C(O)[C@H]1CCC[C@H](O)C1	O=C([O-])[C@H]1CCC[C@H](O)C1	mol12936	O=C(O)[C@H]1CCC[C@H](O)C1
4.31	Datawarrior	0	-1	COCC1=C(C(=O)O)CC1	COCC1=C(C(=O)[O-])CC1	mol12937	COCC1=C(C(=O)O)CC1
4.3099999	OCHEM	0	-1	COCC1=C(C(=O)O)CC1	COCC1=C(C(=O)[O-])CC1	mol12937	COCC1=C(C(=O)O)CC1
4.30999994277954	QSARToolbox	0	-1	COCC1=C(C(=O)O)CC1	COCC1=C(C(=O)[O-])CC1	mol12937	COCC1=C(C(=O)O)CC1
7.3	Datawarrior	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
7.3000002	OCHEM	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
7.30000019073486	QSARToolbox	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
8.2	AttenGpKa training set	0	-1	O=C(OO)c1ccccc1	O=C(O[O-])c1ccccc1	mol12938	O=C(OO)c1ccccc1
4.29	Datawarrior	0	-1	O=C(O)/C=C/c1ccco1	O=C([O-])/C=C/c1ccco1	mol12939	O=C(O)/C=C/c1ccco1
4.28999996185303	QSARToolbox	0	-1	O=C(O)/C=C/c1ccco1	O=C([O-])/C=C/c1ccco1	mol12939	O=C(O)/C=C/c1ccco1
4.36	Datawarrior	0	-1	O=C(O)CCc1ccco1	O=C([O-])CCc1ccco1	mol12940	O=C(O)CCc1ccco1
4.3600001	OCHEM	0	-1	O=C(O)CCc1ccco1	O=C([O-])CCc1ccco1	mol12940	O=C(O)CCc1ccco1
4.3600001335144	QSARToolbox	0	-1	O=C(O)CCc1ccco1	O=C([O-])CCc1ccco1	mol12940	O=C(O)CCc1ccco1
4.55	Datawarrior	0	-1	Cc1coc(C)c1C(=O)O	Cc1coc(C)c1C(=O)[O-]	mol12941	Cc1coc(C)c1C(=O)O
4.5500002	OCHEM	0	-1	Cc1coc(C)c1C(=O)O	Cc1coc(C)c1C(=O)[O-]	mol12941	Cc1coc(C)c1C(=O)O
4.55000019073486	QSARToolbox	0	-1	Cc1coc(C)c1C(=O)O	Cc1coc(C)c1C(=O)[O-]	mol12941	Cc1coc(C)c1C(=O)O
4.8	Datawarrior	0	-1	O=C(O)[C@@H]1CCCC[C@@H]1O	O=C([O-])[C@@H]1CCCC[C@@H]1O	mol12942	O=C(O)[C@@H]1CCCC[C@@H]1O
4.68	Datawarrior	0	-1	O=C(O)[C@H]1CCCC[C@@H]1O	O=C([O-])[C@H]1CCCC[C@@H]1O	mol1902	O=C(O)[C@H]1CCCC[C@@H]1O
4.34	OCHEM	0	-1	O=C(O)[C@H]1CCCC[C@@H]1O	O=C([O-])[C@H]1CCCC[C@@H]1O	mol1902	O=C(O)[C@H]1CCCC[C@@H]1O
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1O	O=C([O-])[C@H]1CCCC[C@@H]1O	mol1902	O=C(O)[C@H]1CCCC[C@@H]1O
4.64	Datawarrior	0	-1	Cc1cc(C(=O)O)c(C)o1	Cc1cc(C(=O)[O-])c(C)o1	mol12943	Cc1cc(C(=O)O)c(C)o1
4.6399999	OCHEM	0	-1	Cc1cc(C(=O)O)c(C)o1	Cc1cc(C(=O)[O-])c(C)o1	mol12943	Cc1cc(C(=O)O)c(C)o1
4.6399998664856	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C)o1	Cc1cc(C(=O)[O-])c(C)o1	mol12943	Cc1cc(C(=O)O)c(C)o1
4.84	Datawarrior	0	-1	O=C(O)[C@H]1CC[C@@H](O)CC1	O=C([O-])[C@H]1CC[C@@H](O)CC1	mol12944	O=C(O)[C@H]1CC[C@@H](O)CC1
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@@H](O)CC1	O=C([O-])[C@H]1CC[C@@H](O)CC1	mol12944	O=C(O)[C@H]1CC[C@@H](O)CC1
4.54	Datawarrior	0	-1	O=C(O)C1=C(CO)CCC1	O=C([O-])C1=C(CO)CCC1	mol12945	O=C(O)C1=C(CO)CCC1
4.53999996185303	QSARToolbox	0	-1	O=C(O)C1=C(CO)CCC1	O=C([O-])C1=C(CO)CCC1	mol12945	O=C(O)C1=C(CO)CCC1
4.39	Datawarrior	0	-1	O=C(O)C[C@@H]1CCCCO1	O=C([O-])C[C@@H]1CCCCO1	mol12946	O=C(O)CC1CCCCO1
4.3899999	OCHEM	0	-1	O=C(O)C[C@@H]1CCCCO1	O=C([O-])C[C@@H]1CCCCO1	mol12946	O=C(O)CC1CCCCO1
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCCO1	O=C([O-])C[C@@H]1CCCCO1	mol12946	O=C(O)CC1CCCCO1
9.28	Datawarrior	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
9.2799997	OCHEM	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
9.27999973297119	QSARToolbox	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
9.32	AttenGpKa training set	0	-1	COc1cccc(O)c1O	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	mol12947	COc1cccc(O)c1O
13.6	AttenGpKa training set	-1	-2	COc1cccc(O)c1[O-],COc1cccc([O-])c1O	COc1cccc([O-])c1[O-]	mol12947	COc1cccc(O)c1O
8.55	Datawarrior	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
10.84	Datawarrior	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
8.5500002	OCHEM	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
8.55000019073486	QSARToolbox	0	-1	OB(O)c1cccc(O)c1	[O-]c1cccc(B(O)O)c1	mol12948	OB(O)c1cccc(O)c1
3.41	Datawarrior	0	-1	COc1csc(C(=O)O)c1	COc1csc(C(=O)[O-])c1	mol12949	COc1csc(C(=O)O)c1
3.4100001	OCHEM	0	-1	COc1csc(C(=O)O)c1	COc1csc(C(=O)[O-])c1	mol12949	COc1csc(C(=O)O)c1
3.41000008583069	QSARToolbox	0	-1	COc1csc(C(=O)O)c1	COc1csc(C(=O)[O-])c1	mol12949	COc1csc(C(=O)O)c1
4.0	Datawarrior	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
7.1	OCHEM	1	0	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	Cc1ncc(CN)c(N)n1	mol4056	Cc1ncc(CN)c(N)n1
7.09999990463257	QSARToolbox	1	0	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	Cc1ncc(CN)c(N)n1	mol4056	Cc1ncc(CN)c(N)n1
6.335	AttenGpKa training set	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
8.555	AttenGpKa training set	1	0	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	Cc1ncc(CN)c(N)n1	mol4056	Cc1ncc(CN)c(N)n1
5.05	AttenGpKa training set	2	1	Cc1ncc(C[NH3+])c(N)[nH+]1,Cc1nc(N)c(C[NH3+])c[nH+]1,Cc1[nH+]cc(CN)c(N)[nH+]1,Cc1nc([NH3+])c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])[nH+]1,Cc1ncc(C[NH3+])c([NH3+])n1	Cc1ncc(CN)c(N)[nH+]1,Cc1ncc(C[NH3+])c(N)n1,Cc1nc(N)c(CN)c[nH+]1,Cc1ncc(CN)c([NH3+])n1	mol4056	Cc1ncc(CN)c(N)n1
2.23	Datawarrior	0	-1	Cc1nnn(CC(=O)[O-])[nH+]1,Cc1n[nH+]n(CC(=O)[O-])n1,Cc1nnn(CC(=O)O)n1,Cc1nn(CC(=O)[O-])n[nH+]1	Cc1nnn(CC(=O)[O-])n1	mol12950	Cc1nnn(CC(=O)O)n1
2.23000001907349	QSARToolbox	0	-1	Cc1nnn(CC(=O)[O-])[nH+]1,Cc1n[nH+]n(CC(=O)[O-])n1,Cc1nnn(CC(=O)O)n1,Cc1nn(CC(=O)[O-])n[nH+]1	Cc1nnn(CC(=O)[O-])n1	mol12950	Cc1nnn(CC(=O)O)n1
2.16	Datawarrior	0	-1	Cc1n[nH+]nn1CC(=O)[O-],Cc1[nH+]nnn1CC(=O)[O-],Cc1nn[nH+]n1CC(=O)[O-],Cc1nnnn1CC(=O)O	Cc1nnnn1CC(=O)[O-]	mol12951	Cc1nnnn1CC(=O)O
2.1600001	OCHEM	0	-1	Cc1n[nH+]nn1CC(=O)[O-],Cc1[nH+]nnn1CC(=O)[O-],Cc1nn[nH+]n1CC(=O)[O-],Cc1nnnn1CC(=O)O	Cc1nnnn1CC(=O)[O-]	mol12951	Cc1nnnn1CC(=O)O
2.16000008583069	QSARToolbox	0	-1	Cc1n[nH+]nn1CC(=O)[O-],Cc1[nH+]nnn1CC(=O)[O-],Cc1nn[nH+]n1CC(=O)[O-],Cc1nnnn1CC(=O)O	Cc1nnnn1CC(=O)[O-]	mol12951	Cc1nnnn1CC(=O)O
2.83	Datawarrior	0	-1	Cn1nnnc1CC(=O)O,Cn1n[nH+]nc1CC(=O)[O-],Cn1nn[nH+]c1CC(=O)[O-],Cn1[nH+]nnc1CC(=O)[O-]	Cn1nnnc1CC(=O)[O-]	mol12952	Cn1nnnc1CC(=O)O
2.8299999	OCHEM	0	-1	Cn1nnnc1CC(=O)O,Cn1n[nH+]nc1CC(=O)[O-],Cn1nn[nH+]c1CC(=O)[O-],Cn1[nH+]nnc1CC(=O)[O-]	Cn1nnnc1CC(=O)[O-]	mol12952	Cn1nnnc1CC(=O)O
2.82999992370605	QSARToolbox	0	-1	Cn1nnnc1CC(=O)O,Cn1n[nH+]nc1CC(=O)[O-],Cn1nn[nH+]c1CC(=O)[O-],Cn1[nH+]nnc1CC(=O)[O-]	Cn1nnnc1CC(=O)[O-]	mol12952	Cn1nnnc1CC(=O)O
3.44	Datawarrior	0	-1	Cn1nnc(CC(=O)[O-])[nH+]1,Cn1nc(CC(=O)[O-])n[nH+]1,Cn1n[nH+]c(CC(=O)[O-])n1,Cn1nnc(CC(=O)O)n1	Cn1nnc(CC(=O)[O-])n1	mol12953	Cn1nnc(CC(=O)O)n1
3.4400001	OCHEM	0	-1	Cn1nnc(CC(=O)[O-])[nH+]1,Cn1nc(CC(=O)[O-])n[nH+]1,Cn1n[nH+]c(CC(=O)[O-])n1,Cn1nnc(CC(=O)O)n1	Cn1nnc(CC(=O)[O-])n1	mol12953	Cn1nnc(CC(=O)O)n1
3.44000005722046	QSARToolbox	0	-1	Cn1nnc(CC(=O)[O-])[nH+]1,Cn1nc(CC(=O)[O-])n[nH+]1,Cn1n[nH+]c(CC(=O)[O-])n1,Cn1nnc(CC(=O)O)n1	Cn1nnc(CC(=O)[O-])n1	mol12953	Cn1nnc(CC(=O)O)n1
7.69	Datawarrior	0	-1	Nc1nnc(S(N)(=O)=O)s1	[NH-]S(=O)(=O)c1nnc(N)s1	mol12954	Nc1nnc(S(N)(=O)=O)s1
7.6900001	OCHEM	0	-1	Nc1nnc(S(N)(=O)=O)s1	[NH-]S(=O)(=O)c1nnc(N)s1	mol12954	Nc1nnc(S(N)(=O)=O)s1
10.4	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(N)s1	[NH-]c1nnc(S([NH-])(=O)=O)s1	mol12954	Nc1nnc(S(N)(=O)=O)s1
5.35	Datawarrior	0	-1	COc1nc([N+](=O)[O-])n[nH]1	COc1nc([N+](=O)[O-])n[n-]1	mol12955	COc1nc([N+](=O)[O-])n[nH]1
5.3499999	OCHEM	0	-1	COc1nc([N+](=O)[O-])n[nH]1	COc1nc([N+](=O)[O-])n[n-]1	mol12955	COc1nc([N+](=O)[O-])n[nH]1
5.34999990463257	QSARToolbox	0	-1	COc1nc([N+](=O)[O-])n[nH]1	COc1nc([N+](=O)[O-])n[n-]1	mol12955	COc1nc([N+](=O)[O-])n[nH]1
7.25	Datawarrior	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
7.66	OCHEM	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
7.24	AttenGpKa training set	1	0	N[NH2+]CCc1ccccc1,[NH3+]NCCc1ccccc1	NNCCc1ccccc1	mol12956	NNCCc1ccccc1
9.33	Datawarrior	1	0	Cc1ccc(N)cc1C[NH3+],Cc1ccc([NH3+])cc1CN	Cc1ccc(N)cc1CN	mol12957	Cc1ccc(N)cc1CN
4.67	Datawarrior	2	1	Cc1ccc([NH3+])cc1C[NH3+]	Cc1ccc(N)cc1C[NH3+],Cc1ccc([NH3+])cc1CN	mol12957	Cc1ccc(N)cc1CN
9.3299999	OCHEM	1	0	Cc1ccc(N)cc1C[NH3+],Cc1ccc([NH3+])cc1CN	Cc1ccc(N)cc1CN	mol12957	Cc1ccc(N)cc1CN
9.77	Datawarrior	1	0	Cc1cc(N)ccc1C[NH3+],Cc1cc([NH3+])ccc1CN	Cc1cc(N)ccc1CN	mol12958	Cc1cc(N)ccc1CN
4.26	Datawarrior	2	1	Cc1cc([NH3+])ccc1C[NH3+]	Cc1cc(N)ccc1C[NH3+],Cc1cc([NH3+])ccc1CN	mol12958	Cc1cc(N)ccc1CN
9.7700005	OCHEM	1	0	Cc1cc(N)ccc1C[NH3+],Cc1cc([NH3+])ccc1CN	Cc1cc(N)ccc1CN	mol12958	Cc1cc(N)ccc1CN
9.77	Datawarrior	1	0	Cc1ccc(C[NH3+])cc1N,Cc1ccc(CN)cc1[NH3+]	Cc1ccc(CN)cc1N	mol12959	Cc1ccc(CN)cc1N
4.26	Datawarrior	2	1	Cc1ccc(C[NH3+])cc1[NH3+]	Cc1ccc(C[NH3+])cc1N,Cc1ccc(CN)cc1[NH3+]	mol12959	Cc1ccc(CN)cc1N
9.7700005	OCHEM	1	0	Cc1ccc(C[NH3+])cc1N,Cc1ccc(CN)cc1[NH3+]	Cc1ccc(CN)cc1N	mol12959	Cc1ccc(CN)cc1N
9.98	Datawarrior	1	0	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	NCCCc1ccncc1	mol12960	NCCCc1ccncc1
5.51	Datawarrior	2	1	[NH3+]CCCc1cc[nH+]cc1	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1
9.9799995	OCHEM	1	0	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	NCCCc1ccncc1	mol12960	NCCCc1ccncc1
5.51000022888184	QSARToolbox	2	1	[NH3+]CCCc1cc[nH+]cc1	NCCCc1cc[nH+]cc1,[NH3+]CCCc1ccncc1	mol12960	NCCCc1ccncc1
10.05	Datawarrior	1	0	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	NCCCc1cccnc1	mol12961	NCCCc1cccnc1
5.19	Datawarrior	2	1	[NH3+]CCCc1ccc[nH+]c1	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	mol12961	NCCCc1cccnc1
5.19000005722046	QSARToolbox	2	1	[NH3+]CCCc1ccc[nH+]c1	NCCCc1ccc[nH+]c1,[NH3+]CCCc1cccnc1	mol12961	NCCCc1cccnc1
10.1	Datawarrior	1	0	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	NCCCc1ccccn1	mol12962	NCCCc1ccccn1
4.98	Datawarrior	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	mol12962	NCCCc1ccccn1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCCc1cccc[nH+]1	[NH3+]CCCc1ccccn1,NCCCc1cccc[nH+]1	mol12962	NCCCc1ccccn1
7.02	Datawarrior	1	0	C[NH+](C)[C@H]1CCC[C@@H]1C#N	CN(C)[C@H]1CCC[C@@H]1C#N	mol12963	CN(C)[C@H]1CCC[C@@H]1C#N
7.01999998092651	QSARToolbox	1	0	C[NH+](C)[C@H]1CCC[C@@H]1C#N	CN(C)[C@H]1CCC[C@@H]1C#N	mol12963	CN(C)[C@H]1CCC[C@@H]1C#N
7.12	Datawarrior	1	0	CCCCCn1cc[nH+]c1	CCCCCn1ccnc1	mol12964	CCCCCn1ccnc1
7.1199999	OCHEM	1	0	CCCCCn1cc[nH+]c1	CCCCCn1ccnc1	mol12964	CCCCCn1ccnc1
7.11999988555908	QSARToolbox	1	0	CCCCCn1cc[nH+]c1	CCCCCn1ccnc1	mol12964	CCCCCn1ccnc1
9.33	Datawarrior	1	0	Nc1cc(C[NH3+])ccc1Cl,NCc1ccc(Cl)c([NH3+])c1	NCc1ccc(Cl)c(N)c1	mol12965	NCc1ccc(Cl)c(N)c1
3.71	Datawarrior	2	1	[NH3+]Cc1ccc(Cl)c([NH3+])c1	Nc1cc(C[NH3+])ccc1Cl,NCc1ccc(Cl)c([NH3+])c1	mol12965	NCc1ccc(Cl)c(N)c1
9.3299999	OCHEM	1	0	Nc1cc(C[NH3+])ccc1Cl,NCc1ccc(Cl)c([NH3+])c1	NCc1ccc(Cl)c(N)c1	mol12965	NCc1ccc(Cl)c(N)c1
9.54	Datawarrior	1	0	Nc1cc(Cl)cc(C[NH3+])c1,NCc1cc([NH3+])cc(Cl)c1	NCc1cc(N)cc(Cl)c1	mol12967	NCc1cc(N)cc(Cl)c1
3.54	Datawarrior	2	1	[NH3+]Cc1cc([NH3+])cc(Cl)c1	Nc1cc(Cl)cc(C[NH3+])c1,NCc1cc([NH3+])cc(Cl)c1	mol12967	NCc1cc(N)cc(Cl)c1
9.0	Datawarrior	1	0	CCCCSC1=[NH+]CCN1	CCCCSC1=NCCN1	mol12969	CCCCSC1=NCCN1
-0.5	Datawarrior	1	0	Cc1cc(C(F)(F)F)[nH+][nH]1	Cc1cc(C(F)(F)F)n[nH]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
12.33	Datawarrior	0	-1	Cc1cc(C(F)(F)F)n[nH]1	Cc1cc(C(F)(F)F)n[n-]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
12.3299999237061	QSARToolbox	0	-1	Cc1cc(C(F)(F)F)n[nH]1	Cc1cc(C(F)(F)F)n[n-]1	mol12970	Cc1cc(C(F)(F)F)n[nH]1
2.7	Datawarrior	0	-1	O=C1CS(=O)(=O)NC(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
2.88	AttenGpKa training set	0	-1	O=C1CS(=O)(=O)NC(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
11.0	AttenGpKa training set	-1	-2	O=C1CS(=O)(=O)[N-]C(=O)N1	O=C1CS(=O)(=O)[N-]C(=O)[N-]1,O=C1[CH-]S(=O)(=O)NC(=O)[N-]1,O=C1[CH-]S(=O)(=O)[N-]C(=O)N1	mol12971	O=C1CS(=O)(=O)NC(=O)N1
10.53	Datawarrior	0	-1	ON=C1CCCC/C1=N\O,[O-]/N=C1\CCCCC1=[NH+]O	[O-]/N=C1\CCCCC1=NO	mol12972	ON=C1CCCC/C1=N\O
12.55	Datawarrior	0	-1	ON=C1CCCC/C1=N\O,[O-]/N=C1\CCCCC1=[NH+]O	[O-]/N=C1\CCCCC1=NO	mol12972	ON=C1CCCC/C1=N\O
4.74	Datawarrior	0	-1	O=[N+]([O-])Nc1ccccc1	O=[N+]([O-])[N-]c1ccccc1	mol12973	O=[N+]([O-])Nc1ccccc1
4.7399998	OCHEM	0	-1	O=[N+]([O-])Nc1ccccc1	O=[N+]([O-])[N-]c1ccccc1	mol12973	O=[N+]([O-])Nc1ccccc1
4.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccccc1	O=[N+]([O-])[N-]c1ccccc1	mol12973	O=[N+]([O-])Nc1ccccc1
7.0	Datawarrior	0	-1	Cn1cc([NH3+])cc1C(=O)[O-],Cn1cc(N)cc1C(=O)O	Cn1cc(N)cc1C(=O)[O-]	mol12974	Cn1cc(N)cc1C(=O)O
3.5	Datawarrior	1	0	Cn1cc([NH3+])cc1C(=O)O	Cn1cc([NH3+])cc1C(=O)[O-],Cn1cc(N)cc1C(=O)O	mol12974	Cn1cc(N)cc1C(=O)O
9.1	Datawarrior	0	-1	Nc1cc[nH+]cc1C(=O)[O-],Nc1ccncc1C(=O)O,[NH3+]c1ccncc1C(=O)[O-]	Nc1ccncc1C(=O)[O-]	mol12975	Nc1ccncc1C(=O)O
9.1000004	OCHEM	0	-1	Nc1cc[nH+]cc1C(=O)[O-],Nc1ccncc1C(=O)O,[NH3+]c1ccncc1C(=O)[O-]	Nc1ccncc1C(=O)[O-]	mol12975	Nc1ccncc1C(=O)O
9.10000038146973	QSARToolbox	0	-1	Nc1cc[nH+]cc1C(=O)[O-],Nc1ccncc1C(=O)O,[NH3+]c1ccncc1C(=O)[O-]	Nc1ccncc1C(=O)[O-]	mol12975	Nc1ccncc1C(=O)O
6.7	Datawarrior	0	-1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	O=C([O-])/C=C\c1c[nH]cn1,O=C(O)/C=C\c1c[n-]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
3.0	Datawarrior	1	0	O=C(O)/C=C\c1c[nH]c[nH+]1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
6.69999980926514	QSARToolbox	0	-1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	O=C([O-])/C=C\c1c[nH]cn1,O=C(O)/C=C\c1c[n-]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
6.65	AttenGpKa training set	0	-1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	O=C([O-])/C=C\c1c[nH]cn1,O=C(O)/C=C\c1c[n-]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
2.71	AttenGpKa training set	1	0	O=C(O)/C=C\c1c[nH]c[nH+]1	O=C([O-])/C=C\c1c[nH]c[nH+]1,O=C(O)/C=C\c1c[nH]cn1	mol12976	O=C(O)/C=C\c1c[nH]cn1
5.85	Datawarrior	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
3.5	Datawarrior	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.80000019073486	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.90000009536743	QSARToolbox	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
3.43	AttenGpKa training set	1	0	O=C(O)/C=C/c1c[nH]c[nH+]1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
5.8	AttenGpKa training set	0	-1	O=C([O-])/C=C/c1c[nH]c[nH+]1,O=C(O)/C=C/c1c[nH]cn1	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
13.0	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1c[n-]cn1,O=C([O-])/C=C/c1c[nH]cn1	O=C([O-])/C=C/c1c[n-]cn1	mol12977	O=C(O)/C=C/c1c[nH]cn1
7.55	Datawarrior	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
4.0	Datawarrior	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1
7.5500002	OCHEM	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
3.88000011444092	QSARToolbox	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1
7.55000019073486	QSARToolbox	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
7.56	AttenGpKa training set	0	-1	O=C(O)CCc1c[nH]cn1,O=C([O-])CCc1c[nH]c[nH+]1	O=C(O)CCc1c[n-]cn1,O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
8.2	Datawarrior	0	-1	CCOc1nc([O-])cc[nH+]1,CCOc1nccc(O)n1	CCOc1nccc([O-])n1	mol12979	CCOc1nccc(O)n1
8.1999998	OCHEM	0	-1	CCOc1nc([O-])cc[nH+]1,CCOc1nccc(O)n1	CCOc1nccc([O-])n1	mol12979	CCOc1nccc(O)n1
1.0	QSARToolbox	1	0	CCOc1nc(O)cc[nH+]1,CCOc1nccc(O)[nH+]1	CCOc1nc([O-])cc[nH+]1,CCOc1nccc(O)n1	mol12979	CCOc1nccc(O)n1
10.7	Datawarrior	0	-1	CCOc1ccnc(O)n1	CCOc1ccnc([O-])n1	mol1351	CCOc1ccnc(O)n1
10.06	Datawarrior	0	-1	Cc1cc(O)nc(=O)n1C	Cc1cc([O-])nc(=O)n1C	mol12980	Cc1cc(O)nc(=O)n1C
10.13	Datawarrior	0	-1	Cc1cc([O-])n(C)c(=O)[nH+]1,Cc1cc(O)n(C)c(=O)n1	Cc1cc([O-])n(C)c(=O)n1	mol12981	Cc1cc(O)n(C)c(=O)n1
8.35	Datawarrior	0	-1	Cc1csc(S(N)(=O)=O)n1	Cc1csc(S([NH-])(=O)=O)n1	mol12982	Cc1csc(S(N)(=O)=O)n1
8.3500004	OCHEM	0	-1	Cc1csc(S(N)(=O)=O)n1	Cc1csc(S([NH-])(=O)=O)n1	mol12982	Cc1csc(S(N)(=O)=O)n1
7.1	Datawarrior	1	0	CC(=O)N1CC[NH+](C)CC1	CC(=O)N1CCN(C)CC1	mol12983	CC(=O)N1CCN(C)CC1
7.0999999	OCHEM	1	0	CC(=O)N1CC[NH+](C)CC1	CC(=O)N1CCN(C)CC1	mol12983	CC(=O)N1CCN(C)CC1
7.09999990463257	QSARToolbox	1	0	CC(=O)N1CC[NH+](C)CC1	CC(=O)N1CCN(C)CC1	mol12983	CC(=O)N1CCN(C)CC1
3.0	Datawarrior	1	0	Cc1[nH][nH+]c(O)c1C(C)C	Cc1[nH]nc(O)c1C(C)C	mol12984	Cc1[nH]nc(O)c1C(C)C
2.8	Datawarrior	1	0	C=CCc1c(C)[nH][nH+]c1O	C=CCc1c(O)n[nH]c1C	mol12985	C=CCc1c(O)n[nH]c1C
2.8	Datawarrior	1	0	CCCc1c(C)[nH][nH+]c1O	CCCc1c(O)n[nH]c1C	mol12986	CCCc1c(O)n[nH]c1C
2.9	Datawarrior	1	0	CC(C)(C)c1cc(O)[nH][nH+]1	CC(C)(C)c1cc([O-])[nH][nH+]1,CC(C)(C)c1cc(O)[nH]n1	mol12987	CC(C)(C)c1cc(O)[nH]n1
2.9000001	OCHEM	1	0	CC(C)(C)c1cc(O)[nH][nH+]1	CC(C)(C)c1cc([O-])[nH][nH+]1,CC(C)(C)c1cc(O)[nH]n1	mol12987	CC(C)(C)c1cc(O)[nH]n1
3.5	Datawarrior	1	0	CCc1c(C)[nH+]n(C)c1O	CCc1c(C)[nH+]n(C)c1[O-],CCc1c(C)nn(C)c1O	mol12988	CCc1c(C)nn(C)c1O
3.8	Datawarrior	1	0	CNC(=O)c1cc[nH+]cc1	CNC(=O)c1ccncc1	mol12989	CNC(=O)c1ccncc1
3.79999995231628	QSARToolbox	1	0	CNC(=O)c1cc[nH+]cc1	CNC(=O)c1ccncc1	mol12989	CNC(=O)c1ccncc1
5.08	Datawarrior	1	0	NC(=O)Cc1cc[nH+]cc1	NC(=O)Cc1ccncc1	mol12990	NC(=O)Cc1ccncc1
5.0799999	OCHEM	1	0	NC(=O)Cc1cc[nH+]cc1	NC(=O)Cc1ccncc1	mol12990	NC(=O)Cc1ccncc1
5.07999992370606	QSARToolbox	1	0	NC(=O)Cc1cc[nH+]cc1	NC(=O)Cc1ccncc1	mol12990	NC(=O)Cc1ccncc1
2.4	Datawarrior	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
2.4000001	OCHEM	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
2.40000009536743	QSARToolbox	1	0	CNC(=O)c1cccc[nH+]1	CNC(=O)c1ccccn1	mol12991	CNC(=O)c1ccccn1
8.8	Datawarrior	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
8.8000002	OCHEM	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
8.80000019073486	QSARToolbox	1	0	CNC(=O)[C@@H]1CCCC[NH2+]1	CNC(=O)[C@@H]1CCCCN1	mol12992	CNC(=O)C1CCCCN1
4.34	Datawarrior	1	0	NC(=O)Cc1cccc[nH+]1	NC(=O)Cc1ccccn1	mol12993	NC(=O)Cc1ccccn1
4.3400002	OCHEM	1	0	NC(=O)Cc1cccc[nH+]1	NC(=O)Cc1ccccn1	mol12993	NC(=O)Cc1ccccn1
4.34000015258789	QSARToolbox	1	0	NC(=O)Cc1cccc[nH+]1	NC(=O)Cc1ccccn1	mol12993	NC(=O)Cc1ccccn1
4.72	Datawarrior	1	0	NC(=O)Cc1ccc[nH+]c1	NC(=O)Cc1cccnc1	mol12994	NC(=O)Cc1cccnc1
4.7199998	OCHEM	1	0	NC(=O)Cc1ccc[nH+]c1	NC(=O)Cc1cccnc1	mol12994	NC(=O)Cc1cccnc1
4.71999979019165	QSARToolbox	1	0	NC(=O)Cc1ccc[nH+]c1	NC(=O)Cc1cccnc1	mol12994	NC(=O)Cc1cccnc1
10.0	Datawarrior	0	-1	Cc1cccc(/C=N/O)n1,Cc1cccc(/C=N/[O-])[nH+]1	Cc1cccc(/C=N/[O-])n1	mol12995	Cc1cccc(/C=N/O)n1
10.5	Datawarrior	0	-1	Cc1ccc[nH+]c1/C=N/[O-],Cc1cccnc1/C=N/O	Cc1cccnc1/C=N/[O-]	mol12996	Cc1cccnc1/C=N/O
8.13	Datawarrior	1	0	COCCc1[nH]cc(C)[nH+]1	COCCc1nc(C)c[nH]1	mol12997	COCCc1nc(C)c[nH]1
8.1300001	OCHEM	1	0	COCCc1[nH]cc(C)[nH+]1	COCCc1nc(C)c[nH]1	mol12997	COCCc1nc(C)c[nH]1
8.13000011444092	QSARToolbox	1	0	COCCc1[nH]cc(C)[nH+]1	COCCc1nc(C)c[nH]1	mol12997	COCCc1nc(C)c[nH]1
5.15	Datawarrior	1	0	CCCn1cc[nH+]c1C=O	CCCn1ccnc1C=O	mol12998	CCCn1ccnc1C=O
5.1500001	OCHEM	1	0	CCCn1cc[nH+]c1C=O	CCCn1ccnc1C=O	mol12998	CCCn1ccnc1C=O
5.15000009536743	QSARToolbox	1	0	CCCn1cc[nH+]c1C=O	CCCn1ccnc1C=O	mol12998	CCCn1ccnc1C=O
7.04	Datawarrior	1	0	CCCn1cc[nH+]c1CO	CCCn1ccnc1CO	mol12999	CCCn1ccnc1CO
7.03999996185303	QSARToolbox	1	0	CCCn1cc[nH+]c1CO	CCCn1ccnc1CO	mol12999	CCCn1ccnc1CO
2.27	Datawarrior	1	0	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	CN(C)c1cccc[n+]1[O-]	mol13001	CN(C)c1cccc[n+]1O
-4.9	AttenGpKa training set	2	1	C[NH+](C)c1cccc[n+]1O	CN(C)c1cccc[n+]1O,C[NH+](C)c1cccc[n+]1[O-]	mol13001	CN(C)c1cccc[n+]1O
-0.67	Datawarrior	1	0	Cc1cc(C#N)cc[n+]1O	Cc1cc(C#N)cc[n+]1[O-]	mol13002	Cc1cc(C#N)cc[n+]1O
-0.67000002	OCHEM	1	0	Cc1cc(C#N)cc[n+]1O	Cc1cc(C#N)cc[n+]1[O-]	mol13002	Cc1cc(C#N)cc[n+]1O
9.48	Datawarrior	0	-1	CSC1=[NH+]C(C)(C)C([O-])=N1,CSC1=NC(C)(C)C(O)=N1	CSC1=NC(C)(C)C([O-])=N1	mol13004	CSC1=NC(C)(C)C(O)=N1
9.4799995	OCHEM	0	-1	CSC1=[NH+]C(C)(C)C([O-])=N1,CSC1=NC(C)(C)C(O)=N1	CSC1=NC(C)(C)C([O-])=N1	mol13004	CSC1=NC(C)(C)C(O)=N1
9.47999954223633	QSARToolbox	0	-1	CSC1=[NH+]C(C)(C)C([O-])=N1,CSC1=NC(C)(C)C(O)=N1	CSC1=NC(C)(C)C([O-])=N1	mol13004	CSC1=NC(C)(C)C(O)=N1
8.7	Datawarrior	0	-1	CCn1ccc(O)nc1=S	CCn1ccc([O-])nc1=S	mol13005	CCn1ccc(O)nc1=S
8.6999998	OCHEM	0	-1	CCn1ccc(O)nc1=S	CCn1ccc([O-])nc1=S	mol13005	CCn1ccc(O)nc1=S
8.65	Datawarrior	0	-1	CCn1c(S)nccc1=O	CCn1c([S-])nccc1=O	mol13006	CCn1c(S)nccc1=O
7.95	Datawarrior	-1	-2	O=C1C(=NO)CC/C1=N\[O-]	O=C1C(=N[O-])CC/C1=N\[O-]	mol13007	O=C1C(=NO)CC/C1=N\O
8.4	Datawarrior	0	-1	O=C1C=CC(=O)/C(=N/O)N1	O=C1C=CC(=O)/C(=N/[O-])N1	mol13008	O=C1C=CC(=O)/C(=N/O)N1
8.3999996	OCHEM	0	-1	O=C1C=CC(=O)/C(=N/O)N1	O=C1C=CC(=O)/C(=N/[O-])N1	mol13008	O=C1C=CC(=O)/C(=N/O)N1
5.8	Datawarrior	0	-1	CC(=O)N[C@@H]1CONC1=O	CC(=O)N[C@@H]1CO[N-]C1=O,CC(=O)[N-][C@@H]1CONC1=O	mol13009	CC(=O)NC1CONC1=O
5.8000002	OCHEM	0	-1	CC(=O)N[C@@H]1CONC1=O	CC(=O)N[C@@H]1CO[N-]C1=O,CC(=O)[N-][C@@H]1CONC1=O	mol13009	CC(=O)NC1CONC1=O
-1.7	Datawarrior	1	0	O=[N+]([O-])c1cc[n+](O)cc1	O=[N+]([O-])c1cc[n+]([O-])cc1	mol13010	O=[N+]([O-])c1cc[n+](O)cc1
-1.496666667	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[n+](O)cc1	O=[N+]([O-])c1cc[n+]([O-])cc1	mol13010	O=[N+]([O-])c1cc[n+](O)cc1
2.88	Datawarrior	0	-1	CN(c1nnn[nH]1)[N+](=O)[O-]	CN(c1nnn[n-]1)[N+](=O)[O-]	mol13011	CN(c1nnn[nH]1)[N+](=O)[O-]
2.8800001	OCHEM	0	-1	CN(c1nnn[nH]1)[N+](=O)[O-]	CN(c1nnn[n-]1)[N+](=O)[O-]	mol13011	CN(c1nnn[nH]1)[N+](=O)[O-]
2.88000011444092	QSARToolbox	0	-1	CN(c1nnn[nH]1)[N+](=O)[O-]	CN(c1nnn[n-]1)[N+](=O)[O-]	mol13011	CN(c1nnn[nH]1)[N+](=O)[O-]
1.7	Datawarrior	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
1.70000004768372	QSARToolbox	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
-4.73	AttenGpKa training set	1	0	Cn1n[nH+]c(N[N+](=O)[O-])n1,Cn1nc(N[N+](=O)[O-])n[nH+]1,Cn1nnc(N[N+](=O)[O-])[nH+]1,Cn1nnc([NH2+][N+](=O)[O-])n1	Cn1nnc(N[N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
1.48	AttenGpKa training set	0	-1	Cn1nnc(N[N+](=O)[O-])n1	Cn1nnc([N-][N+](=O)[O-])n1	mol13012	Cn1nnc(N[N+](=O)[O-])n1
9.78	Datawarrior	1	0	Cc1ccc(CC[NH3+])cc1	Cc1ccc(CCN)cc1	mol13014	Cc1ccc(CCN)cc1
9.7799997	OCHEM	1	0	Cc1ccc(CC[NH3+])cc1	Cc1ccc(CCN)cc1	mol13014	Cc1ccc(CCN)cc1
9.77999973297119	QSARToolbox	1	0	Cc1ccc(CC[NH3+])cc1	Cc1ccc(CCN)cc1	mol13014	Cc1ccc(CCN)cc1
5.12	Datawarrior	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.1199999	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.79	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.8	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.03999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.40000009536743	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.78999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.84000015258789	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.23	AttenGpKa training set	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
9.93	Datawarrior	1	0	C[NH2+]Cc1ccc(C)cc1	CNCc1ccc(C)cc1	mol13015	CNCc1ccc(C)cc1
9.9300003	OCHEM	1	0	C[NH2+]Cc1ccc(C)cc1	CNCc1ccc(C)cc1	mol13015	CNCc1ccc(C)cc1
10.38	Datawarrior	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
10.27	Hunt	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
10.3800001144409	QSARToolbox	1	0	CC(C)([NH3+])c1ccccc1	CC(C)(N)c1ccccc1	mol1117	CC(C)(N)c1ccccc1
10.51	Datawarrior	1	0	C[C@@H]1CCC[C@H]([NH+](C)C)C1	C[C@@H]1CCC[C@H](N(C)C)C1	mol13016	C[C@@H]1CCC[C@H](N(C)C)C1
10.46	Datawarrior	1	0	C[NH+](C)[C@H]1CC[C@@H](C)CC1	CN(C)[C@H]1CC[C@@H](C)CC1	mol13017	CN(C)[C@H]1CC[C@@H](C)CC1
10.460000038147	QSARToolbox	1	0	C[NH+](C)[C@H]1CC[C@@H](C)CC1	CN(C)[C@H]1CC[C@@H](C)CC1	mol13017	CN(C)[C@H]1CC[C@@H](C)CC1
10.03	Datawarrior	0	-1	S=CNc1ccccc1Cl	S=C[N-]c1ccccc1Cl	mol13019	S=CNc1ccccc1Cl
10.0299997329712	QSARToolbox	0	-1	S=CNc1ccccc1Cl	S=C[N-]c1ccccc1Cl	mol13019	S=CNc1ccccc1Cl
10.89	Datawarrior	0	-1	Fc1cccc(NC=S)c1	Fc1cccc([N-]C=S)c1	mol13020	Fc1cccc(NC=S)c1
10.8900003433228	QSARToolbox	0	-1	Fc1cccc(NC=S)c1	Fc1cccc([N-]C=S)c1	mol13020	Fc1cccc(NC=S)c1
11.25	Datawarrior	0	-1	Fc1ccc(NC=S)cc1	Fc1ccc([N-]C=S)cc1	mol13021	Fc1ccc(NC=S)cc1
8.93	Datawarrior	0	-1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	[S-]CCNCc1cccs1	mol13022	SCCNCc1cccs1
8.9300003	OCHEM	0	-1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	[S-]CCNCc1cccs1	mol13022	SCCNCc1cccs1
5.07000017166138	QSARToolbox	1	0	SCC[NH2+]Cc1cccs1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	mol13022	SCCNCc1cccs1
10.8	Datawarrior	0	-1	S=CNc1cccc(Cl)c1	S=C[N-]c1cccc(Cl)c1	mol13023	S=CNc1cccc(Cl)c1
10.8000001907349	QSARToolbox	0	-1	S=CNc1cccc(Cl)c1	S=C[N-]c1cccc(Cl)c1	mol13023	S=CNc1cccc(Cl)c1
12.46	Datawarrior	0	-1	NC(=S)c1ccc(Br)cc1	[NH-]C(=S)c1ccc(Br)cc1	mol13024	NC(=S)c1ccc(Br)cc1
12.460000038147	QSARToolbox	0	-1	NC(=S)c1ccc(Br)cc1	[NH-]C(=S)c1ccc(Br)cc1	mol13024	NC(=S)c1ccc(Br)cc1
10.9	Datawarrior	0	-1	CC1=CC(C)(C)SC(=S)N1	CC1=CC(C)(C)SC(=S)[N-]1	mol13025	CC1=CC(C)(C)SC(=S)N1
10.8	Datawarrior	0	-1	S=CNc1ccc(Cl)cc1	S=C[N-]c1ccc(Cl)cc1	mol13026	S=CNc1ccc(Cl)cc1
10.8000001907349	QSARToolbox	0	-1	S=CNc1ccc(Cl)cc1	S=C[N-]c1ccc(Cl)cc1	mol13026	S=CNc1ccc(Cl)cc1
12.3	Datawarrior	0	-1	S=CNCc1ccccc1	S=C[N-]Cc1ccccc1	mol13027	S=CNCc1ccccc1
12.3000001907349	QSARToolbox	0	-1	S=CNCc1ccccc1	S=C[N-]Cc1ccccc1	mol13027	S=CNCc1ccccc1
11.55	Datawarrior	0	-1	Cc1cccc(NC=S)c1	Cc1cccc([N-]C=S)c1	mol13028	Cc1cccc(NC=S)c1
11.5500001907349	QSARToolbox	0	-1	Cc1cccc(NC=S)c1	Cc1cccc([N-]C=S)c1	mol13028	Cc1cccc(NC=S)c1
11.64	Datawarrior	0	-1	Cc1ccc(NC=S)cc1	Cc1ccc([N-]C=S)cc1	mol13029	Cc1ccc(NC=S)cc1
11.6400003433228	QSARToolbox	0	-1	Cc1ccc(NC=S)cc1	Cc1ccc([N-]C=S)cc1	mol13029	Cc1ccc(NC=S)cc1
-2.5	Datawarrior	1	0	CNC(=[SH+])c1ccccc1	CNC(=S)c1ccccc1	mol13030	CNC(=S)c1ccccc1
-2.61	AttenGpKa training set	1	0	CNC(=[SH+])c1ccccc1	CNC(=S)c1ccccc1	mol13030	CNC(=S)c1ccccc1
11.56	Datawarrior	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
11.5600004196167	QSARToolbox	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
-3.34	AttenGpKa training set	1	0	CC(=[SH+])Nc1ccccc1	CC(=S)Nc1ccccc1	mol13031	CC(=S)Nc1ccccc1
11.6	AttenGpKa training set	0	-1	CC(=S)Nc1ccccc1	CC(=S)[N-]c1ccccc1	mol13031	CC(=S)Nc1ccccc1
12.8	Datawarrior	0	-1	Cc1ccc(C(N)=S)cc1	Cc1ccc(C([NH-])=S)cc1	mol13032	Cc1ccc(C(N)=S)cc1
12.8000001907349	QSARToolbox	0	-1	Cc1ccc(C(N)=S)cc1	Cc1ccc(C([NH-])=S)cc1	mol13032	Cc1ccc(C(N)=S)cc1
9.66	Datawarrior	1	0	[NH3+]CCc1ccc(Cl)cc1	NCCc1ccc(Cl)cc1	mol13033	NCCc1ccc(Cl)cc1
9.6599998	OCHEM	1	0	[NH3+]CCc1ccc(Cl)cc1	NCCc1ccc(Cl)cc1	mol13033	NCCc1ccc(Cl)cc1
9.65999984741211	QSARToolbox	1	0	[NH3+]CCc1ccc(Cl)cc1	NCCc1ccc(Cl)cc1	mol13033	NCCc1ccc(Cl)cc1
9.65	Datawarrior	1	0	[NH3+]CCc1ccc(Br)cc1	NCCc1ccc(Br)cc1	mol13034	NCCc1ccc(Br)cc1
9.6499996	OCHEM	1	0	[NH3+]CCc1ccc(Br)cc1	NCCc1ccc(Br)cc1	mol13034	NCCc1ccc(Br)cc1
9.64999961853027	QSARToolbox	1	0	[NH3+]CCc1ccc(Br)cc1	NCCc1ccc(Br)cc1	mol13034	NCCc1ccc(Br)cc1
8.85	Datawarrior	1	0	CS[C@H]1CCC[C@@H]1[NH+](C)C	CS[C@H]1CCC[C@@H]1N(C)C	mol13035	CS[C@H]1CCC[C@@H]1N(C)C
8.85000038146973	QSARToolbox	1	0	CS[C@H]1CCC[C@@H]1[NH+](C)C	CS[C@H]1CCC[C@@H]1N(C)C	mol13035	CS[C@H]1CCC[C@@H]1N(C)C
9.5	Datawarrior	0	-1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	[S-]CCNc1ccccc1	mol13036	SCCNc1ccccc1
3.78	Datawarrior	1	0	SCC[NH2+]c1ccccc1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	mol13036	SCCNc1ccccc1
9.39999961853027	QSARToolbox	0	-1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	[S-]CCNc1ccccc1	mol13036	SCCNc1ccccc1
3.77999997138977	QSARToolbox	1	0	SCC[NH2+]c1ccccc1	[S-]CC[NH2+]c1ccccc1,SCCNc1ccccc1	mol13036	SCCNc1ccccc1
5.84	Datawarrior	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
5.83	OCHEM	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
5.8400002	OCHEM	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
5.82999992370606	QSARToolbox	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
8.14999961853027	QSARToolbox	1	0	CSC(=[NH2+])c1ccccc1	CSC(=N)c1ccccc1	mol13037	CSC(=N)c1ccccc1
3.8	Datawarrior	0	-1	O=C(O)[C@@H]1C[C@H](O)C(=O)N1	O=C([O-])[C@@H]1C[C@H](O)C(=O)N1	mol13038	O=C1NC(C(=O)O)CC1O
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)C(=O)N1	O=C([O-])[C@@H]1C[C@H](O)C(=O)N1	mol13038	O=C1NC(C(=O)O)CC1O
8.7	Datawarrior	1	0	COC(=O)C1=CCC[NH2+]C1	COC(=O)C1=CCCNC1	mol13039	COC(=O)C1=CCCNC1
8.6999998	OCHEM	1	0	COC(=O)C1=CCC[NH2+]C1	COC(=O)C1=CCCNC1	mol13039	COC(=O)C1=CCCNC1
8.69999980926514	QSARToolbox	1	0	COC(=O)C1=CCC[NH2+]C1	COC(=O)C1=CCCNC1	mol13039	COC(=O)C1=CCCNC1
9.34	Datawarrior	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
9.3400002	OCHEM	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
9.18	OCHEM	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
9.34000015258789	QSARToolbox	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
9.5	AttenGpKa training set	0	-1	CC[C@]1(C)CC(=O)NC1=O	CC[C@]1(C)CC(=O)[N-]C1=O	mol13040	CCC1(C)CC(=O)NC1=O
8.71	Datawarrior	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.88	OCHEM	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.5	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.88000011444092	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.75	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.89000034332275	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.85999965667725	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.8100004196167	QSARToolbox	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.81	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1	O=C(N[O-])c1ccccc1	mol475	O=C(NO)c1ccccc1
8.85	Datawarrior	0	-1	C[C@H]1CC(=O)N(O)C1(C)C	C[C@H]1CC(=O)N([O-])C1(C)C	mol10256	CC1CC(=O)N(O)C1(C)C
8.8500004	OCHEM	0	-1	C[C@H]1CC(=O)N(O)C1(C)C	C[C@H]1CC(=O)N([O-])C1(C)C	mol10256	CC1CC(=O)N(O)C1(C)C
8.99	Datawarrior	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
8.9899998	OCHEM	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
8.98999977111816	QSARToolbox	0	-1	CCn1cccc(O)c1=O	CCn1cccc([O-])c1=O	mol13041	CCn1cccc(O)c1=O
8.78	Datawarrior	0	-1	O/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=[NH+]/O)cc1	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	mol13043	O/N=C/c1ccc(O)cc1
11.97	Datawarrior	-1	-2	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	[O-]/N=C/c1ccc([O-])cc1	mol13043	O/N=C/c1ccc(O)cc1
8.79	AttenGpKa training set	0	-1	O/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=[NH+]/O)cc1	[O-]/N=C/c1ccc(O)cc1,[O-]c1ccc(/C=N/O)cc1	mol13043	O/N=C/c1ccc(O)cc1
7.72	Datawarrior	0	-1	N#Cc1ccc(O)c(O)c1	N#Cc1ccc([O-])c(O)c1,N#Cc1ccc(O)c([O-])c1	mol13044	N#Cc1ccc(O)c(O)c1
7.7199998	OCHEM	0	-1	N#Cc1ccc(O)c(O)c1	N#Cc1ccc([O-])c(O)c1,N#Cc1ccc(O)c([O-])c1	mol13044	N#Cc1ccc(O)c(O)c1
7.71999979019165	QSARToolbox	0	-1	N#Cc1ccc(O)c(O)c1	N#Cc1ccc([O-])c(O)c1,N#Cc1ccc(O)c([O-])c1	mol13044	N#Cc1ccc(O)c(O)c1
4.45	Datawarrior	1	0	COc1c[nH+]ccc1C=O	COc1cnccc1C=O	mol3713	COc1cnccc1C=O
4.4499998	OCHEM	1	0	COc1c[nH+]ccc1C=O	COc1cnccc1C=O	mol3713	COc1cnccc1C=O
3.89	Datawarrior	1	0	COc1ccc[nH+]c1C=O	COc1cccnc1C=O	mol3712	COc1cccnc1C=O
3.8900001	OCHEM	1	0	COc1ccc[nH+]c1C=O	COc1cccnc1C=O	mol3712	COc1cccnc1C=O
1.92	Datawarrior	1	0	O=Cc1cccc(C=O)[nH+]1	O=Cc1cccc(C=O)n1	mol6442	O=Cc1cccc(C=O)n1
1.94	OCHEM	1	0	O=Cc1cccc(C=O)[nH+]1	O=Cc1cccc(C=O)n1	mol6442	O=Cc1cccc(C=O)n1
3.7	Datawarrior	1	0	[NH3+][C@H]1CCC[C@@H](C(=O)O)C1	N[C@H]1CCC[C@@H](C(=O)O)C1,[NH3+][C@H]1CCC[C@@H](C(=O)[O-])C1	mol13046	N[C@H]1CCC[C@@H](C(=O)O)C1
3.85	Datawarrior	1	0	[NH3+][C@H]1CCC[C@H](C(=O)O)C1	[NH3+][C@H]1CCC[C@H](C(=O)[O-])C1,N[C@H]1CCC[C@H](C(=O)O)C1	mol13047	N[C@H]1CCC[C@H](C(=O)O)C1
1.72	Datawarrior	1	0	C[n+]1ccc(C(=O)O)cc1	C[n+]1ccc(C(=O)[O-])cc1	mol13048	C[n+]1ccc(C(=O)O)cc1
2.4	Datawarrior	1	0	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)O	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	mol13049	C=C1CC1CC(N)C(=O)O
9.37	Datawarrior	0	-1	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	C=C1C[C@H]1C[C@@H](N)C(=O)[O-]	mol13049	C=C1CC1CC(N)C(=O)O
2.4000001	OCHEM	1	0	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)O	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	mol13049	C=C1CC1CC(N)C(=O)O
9.3699999	OCHEM	0	-1	C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-],C=C1C[C@H]1C[C@@H](N)C(=O)O	C=C1C[C@H]1C[C@@H](N)C(=O)[O-]	mol13049	C=C1CC1CC(N)C(=O)O
10.4	Datawarrior	0	-1	C[C@H]1CCC[C@H](C(=O)O)N1,C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	C[C@H]1CCC[C@H](C(=O)[O-])N1	mol13050	CC1CCCC(C(=O)O)N1
0.9	OCHEM	1	0	C[C@H]1CCC[C@H](C(=O)O)[NH2+]1	C[C@H]1CCC[C@H](C(=O)O)N1,C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	mol13050	CC1CCCC(C(=O)O)N1
10.3999996185303	QSARToolbox	0	-1	C[C@H]1CCC[C@H](C(=O)O)N1,C[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	C[C@H]1CCC[C@H](C(=O)[O-])N1	mol13050	CC1CCCC(C(=O)O)N1
9.7	Datawarrior	0	-1	CN1CCC[C@H](C(=O)O)C1,C[NH+]1CCC[C@H](C(=O)[O-])C1	CN1CCC[C@H](C(=O)[O-])C1	mol13051	CN1CCCC(C(=O)O)C1
9.6999998	OCHEM	0	-1	CN1CCC[C@H](C(=O)O)C1,C[NH+]1CCC[C@H](C(=O)[O-])C1	CN1CCC[C@H](C(=O)[O-])C1	mol13051	CN1CCCC(C(=O)O)C1
9.69999980926514	QSARToolbox	0	-1	CN1CCC[C@H](C(=O)O)C1,C[NH+]1CCC[C@H](C(=O)[O-])C1	CN1CCC[C@H](C(=O)[O-])C1	mol13051	CN1CCCC(C(=O)O)C1
10.1	Datawarrior	0	-1	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	N[C@H]1CCCC[C@@H]1C(=O)[O-]	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
3.59	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)O	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
3.78999996185303	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)O	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
3.58999991416931	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)O	[NH3+][C@H]1CCCC[C@@H]1C(=O)[O-],N[C@H]1CCCC[C@@H]1C(=O)O	mol13052	N[C@H]1CCCC[C@@H]1C(=O)O
2.29	Datawarrior	1	0	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)[O-])c1	mol13053	C[n+]1cccc(C(=O)O)c1
2.92000007629395	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	C[n+]1cccc(C(=O)[O-])c1	mol13053	C[n+]1cccc(C(=O)O)c1
4.6	Datawarrior	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol13054	N[C@H]1CC[C@@H](C(=O)O)CC1
4.38000011444092	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol13054	N[C@H]1CC[C@@H](C(=O)O)CC1
4.82999992370606	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol13054	N[C@H]1CC[C@@H](C(=O)O)CC1
3.92	Datawarrior	1	0	[NH3+][C@H]1CC[C@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1,N[C@H]1CC[C@H](C(=O)O)CC1	mol13055	N[C@H]1CC[C@H](C(=O)O)CC1
3.45000004768372	QSARToolbox	1	0	[NH3+][C@H]1CC[C@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1,N[C@H]1CC[C@H](C(=O)O)CC1	mol13055	N[C@H]1CC[C@H](C(=O)O)CC1
4.3899998664856	QSARToolbox	1	0	[NH3+][C@H]1CC[C@H](C(=O)O)CC1	[NH3+][C@H]1CC[C@H](C(=O)[O-])CC1,N[C@H]1CC[C@H](C(=O)O)CC1	mol13055	N[C@H]1CC[C@H](C(=O)O)CC1
1.18	Datawarrior	1	0	CCOc1cccc[n+]1O	CCOc1cccc[n+]1[O-]	mol13056	CCOc1cccc[n+]1O
1.1799999	OCHEM	1	0	CCOc1cccc[n+]1O	CCOc1cccc[n+]1[O-]	mol13056	CCOc1cccc[n+]1O
5.93	Datawarrior	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
5.9299998	OCHEM	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
5.92999982833862	QSARToolbox	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
5.63	AttenGpKa training set	1	0	C[NH2+]c1ccc(OC)cc1	CNc1ccc(OC)cc1	mol13060	CNc1ccc(OC)cc1
10.42	Datawarrior	1	0	C[NH+](C)[C@H]1CCCC[C@@H]1O	CN(C)[C@H]1CCCC[C@@H]1O	mol13061	CN(C)[C@H]1CCCC[C@@H]1O
7.1	Datawarrior	1	0	CC1(C)CC(=O)C(C)(C)[NH2+]1	CC1(C)CC(=O)C(C)(C)N1	mol13062	CC1(C)CC(=O)C(C)(C)N1
7.0999999	OCHEM	1	0	CC1(C)CC(=O)C(C)(C)[NH2+]1	CC1(C)CC(=O)C(C)(C)N1	mol13062	CC1(C)CC(=O)C(C)(C)N1
3.42	Datawarrior	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
3.4200001	OCHEM	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
3.42000007629395	QSARToolbox	1	0	Cc1ccc([NH2+]CO)cc1	Cc1ccc(NCO)cc1	mol13063	Cc1ccc(NCO)cc1
3.72	Datawarrior	1	0	C[NH+](CO)c1ccccc1	CN(CO)c1ccccc1	mol13064	CN(CO)c1ccccc1
3.72000002861023	QSARToolbox	1	0	C[NH+](CO)c1ccccc1	CN(CO)c1ccccc1	mol13064	CN(CO)c1ccccc1
8.94	Datawarrior	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
8.9399996	OCHEM	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
9.0	QSARToolbox	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
8.9	AttenGpKa training set	1	0	[NH3+]C[C@@H](O)c1ccccc1	NC[C@@H](O)c1ccccc1	mol3415	NCC(O)c1ccccc1
10.94	Datawarrior	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
10.9399995803833	QSARToolbox	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
11.0500001907349	QSARToolbox	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
10.895	AttenGpKa training set	0	-1	Cc1ccc(/C=N/O)cc1	Cc1ccc(/C=N/[O-])cc1	mol13065	Cc1ccc(/C=N/O)cc1
11.48	Datawarrior	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.35	Datawarrior	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.415	OCHEM	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.5	QSARToolbox	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
11.4799995422363	QSARToolbox	0	-1	CC(=NO)c1ccccc1	CC(=N[O-])c1ccccc1	mol13066	CC(=NO)c1ccccc1
4.6	Datawarrior	1	0	C[NH+](O)Cc1ccccc1	CN(O)Cc1ccccc1	mol13067	CN(O)Cc1ccccc1
4.5999999	OCHEM	1	0	C[NH+](O)Cc1ccccc1	CN(O)Cc1ccccc1	mol13067	CN(O)Cc1ccccc1
4.59999990463257	QSARToolbox	1	0	C[NH+](O)Cc1ccccc1	CN(O)Cc1ccccc1	mol13067	CN(O)Cc1ccccc1
4.4	Datawarrior	1	0	Cc1ccc(CO[NH3+])cc1	Cc1ccc(CON)cc1	mol13068	Cc1ccc(CON)cc1
4.4000001	OCHEM	1	0	Cc1ccc(CO[NH3+])cc1	Cc1ccc(CON)cc1	mol13068	Cc1ccc(CON)cc1
4.40000009536743	QSARToolbox	1	0	Cc1ccc(CO[NH3+])cc1	Cc1ccc(CON)cc1	mol13068	Cc1ccc(CON)cc1
8.7	Datawarrior	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
8.6999998	OCHEM	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
8.69999980926514	QSARToolbox	1	0	CC1(C)C[C@@H](O)[N+](C)(C)C1	CC1(C)C[C@@H]([O-])[N+](C)(C)C1	mol13071	CC1(C)CC(O)[N+](C)(C)C1
4.21	Datawarrior	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol13072	C[N+](C)(O)c1ccccc1
4.15	AttenGpKa training set	1	0	C[N+](C)(O)c1ccccc1	C[N+](C)([O-])c1ccccc1	mol13072	C[N+](C)(O)c1ccccc1
9.1	Datawarrior	1	0	C[NH+]1CC(O[Si](C)(C)C)C1	CN1CC(O[Si](C)(C)C)C1	mol13073	CN1CC(O[Si](C)(C)C)C1
9.1000004	OCHEM	1	0	C[NH+]1CC(O[Si](C)(C)C)C1	CN1CC(O[Si](C)(C)C)C1	mol13073	CN1CC(O[Si](C)(C)C)C1
9.10000038146973	QSARToolbox	1	0	C[NH+]1CC(O[Si](C)(C)C)C1	CN1CC(O[Si](C)(C)C)C1	mol13073	CN1CC(O[Si](C)(C)C)C1
10.54	Datawarrior	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.3900003433228	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.6899995803833	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.6599998474121	QSARToolbox	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
10.585	AttenGpKa training set	0	-1	O/N=C/c1ccc(Cl)cc1	[O-]/N=C/c1ccc(Cl)cc1	mol13074	O/N=C/c1ccc(Cl)cc1
9.8	Datawarrior	0	-1	O/N=C(/Cl)c1ccccc1	[O-]/N=C(/Cl)c1ccccc1	mol13075	O/N=C(/Cl)c1ccccc1
7.3	Datawarrior	0	-1	O=C(NBr)c1ccccc1	O=C([N-]Br)c1ccccc1	mol13076	O=C(NBr)c1ccccc1
7.3000002	OCHEM	0	-1	O=C(NBr)c1ccccc1	O=C([N-]Br)c1ccccc1	mol13076	O=C(NBr)c1ccccc1
7.30000019073486	QSARToolbox	0	-1	O=C(NBr)c1ccccc1	O=C([N-]Br)c1ccccc1	mol13076	O=C(NBr)c1ccccc1
4.22	Datawarrior	1	0	[NH3+]OCc1ccc(Cl)cc1	NOCc1ccc(Cl)cc1	mol13077	NOCc1ccc(Cl)cc1
4.2199998	OCHEM	1	0	[NH3+]OCc1ccc(Cl)cc1	NOCc1ccc(Cl)cc1	mol13077	NOCc1ccc(Cl)cc1
4.21999979019165	QSARToolbox	1	0	[NH3+]OCc1ccc(Cl)cc1	NOCc1ccc(Cl)cc1	mol13077	NOCc1ccc(Cl)cc1
3.1	Datawarrior	1	0	C[S@+]([O-])Cc1cccc[nH+]1	C[S@+]([O-])Cc1ccccn1	mol13078	C[S+]([O-])Cc1ccccn1
3.0999999	OCHEM	1	0	C[S@+]([O-])Cc1cccc[nH+]1	C[S@+]([O-])Cc1ccccn1	mol13078	C[S+]([O-])Cc1ccccn1
3.09999990463257	QSARToolbox	1	0	C[S@+]([O-])Cc1cccc[nH+]1	C[S@+]([O-])Cc1ccccn1	mol13078	C[S+]([O-])Cc1ccccn1
2.22	Datawarrior	1	0	OC[NH2+]c1ccc(Cl)cc1	OCNc1ccc(Cl)cc1	mol13080	OCNc1ccc(Cl)cc1
2.22000002861023	QSARToolbox	1	0	OC[NH2+]c1ccc(Cl)cc1	OCNc1ccc(Cl)cc1	mol13080	OCNc1ccc(Cl)cc1
10.04	Datawarrior	0	-1	[NH3+]Cc1ccc(F)c([O-])c1,NCc1ccc(F)c(O)c1	NCc1ccc(F)c([O-])c1	mol13082	NCc1ccc(F)c(O)c1
8.0	Datawarrior	1	0	[NH3+]Cc1ccc(F)c(O)c1	[NH3+]Cc1ccc(F)c([O-])c1,NCc1ccc(F)c(O)c1	mol13082	NCc1ccc(F)c(O)c1
1.68	Datawarrior	0	-1	O=C1COC(=O)[C@@H]1[N+](=O)[O-]	O=C1COC(=O)[C-]1[N+](=O)[O-],O=C1[CH-]OC(=O)[C@@H]1[N+](=O)[O-]	mol13083	O=C1COC(=O)C1[N+](=O)[O-]
1.6799999	OCHEM	0	-1	O=C1COC(=O)[C@@H]1[N+](=O)[O-]	O=C1COC(=O)[C-]1[N+](=O)[O-],O=C1[CH-]OC(=O)[C@@H]1[N+](=O)[O-]	mol13083	O=C1COC(=O)C1[N+](=O)[O-]
1.67999994754791	QSARToolbox	0	-1	O=C1COC(=O)[C@@H]1[N+](=O)[O-]	O=C1COC(=O)[C-]1[N+](=O)[O-],O=C1[CH-]OC(=O)[C@@H]1[N+](=O)[O-]	mol13083	O=C1COC(=O)C1[N+](=O)[O-]
6.0	Datawarrior	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
6.09999990463257	QSARToolbox	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
5.90000009536743	QSARToolbox	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
6.1	AttenGpKa training set	0	-1	CC[C@]1(C)OC(=O)NC1=O	CC[C@]1(C)OC(=O)[N-]C1=O	mol9770	CCC1(C)OC(=O)NC1=O
2.95	Datawarrior	1	0	C[C@@]1(C(=O)O)CCC=[N+]1O	C[C@@]1(C(=O)[O-])CCC=[N+]1O,C[C@@]1(C(=O)O)CCC=[N+]1[O-]	mol13084	CC1(C(=O)O)CCC=[N+]1[O-]
2.95	Datawarrior	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.41	Datawarrior	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
2.79	OCHEM	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.740000009536743	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
0.0900000035762787	QSARToolbox	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
3.17000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
2.735	AttenGpKa training set	0	-1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	O=C([O-])c1ccc[n+]([O-])c1	mol2133	O=C(O)c1ccc[n+]([O-])c1
5.28	Datawarrior	0	-1	O=C(O)c1ccc[nH]c1=O	O=C(O)c1ccc[n-]c1=O,O=C([O-])c1ccc[nH]c1=O	mol13085	O=C(O)c1ccc[nH]c1=O
5.2800002	OCHEM	0	-1	O=C(O)c1ccc[nH]c1=O	O=C(O)c1ccc[n-]c1=O,O=C([O-])c1ccc[nH]c1=O	mol13085	O=C(O)c1ccc[nH]c1=O
5.28000020980835	QSARToolbox	0	-1	O=C(O)c1ccc[nH]c1=O	O=C(O)c1ccc[n-]c1=O,O=C([O-])c1ccc[nH]c1=O	mol13085	O=C(O)c1ccc[nH]c1=O
-0.48	Datawarrior	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol13086	O=C(O)c1cc[n+](O)cc1
-0.47999999	OCHEM	1	0	O=C(O)c1cc[n+](O)cc1	O=C(O)c1cc[n+]([O-])cc1,O=C([O-])c1cc[n+](O)cc1	mol13086	O=C(O)c1cc[n+](O)cc1
6.33	Datawarrior	0	-1	CCN(CC)c1nnn[nH]1	CCN(CC)c1nnn[n-]1	mol13087	CCN(CC)c1nnn[nH]1
6.3299999	OCHEM	0	-1	CCN(CC)c1nnn[nH]1	CCN(CC)c1nnn[n-]1	mol13087	CCN(CC)c1nnn[nH]1
6.32999992370606	QSARToolbox	0	-1	CCN(CC)c1nnn[nH]1	CCN(CC)c1nnn[n-]1	mol13087	CCN(CC)c1nnn[nH]1
9.39	Datawarrior	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
-2.8	Datawarrior	2	1	C[NH+](C)CCc1n[nH+]n[nH]1,CN(C)CCc1n[nH+][nH+][nH]1,CN(C)CCc1[nH][nH+]n[nH+]1,C[NH+](C)CCc1nn[nH+][nH]1,C[NH+](C)CCc1[nH]nn[nH+]1,CN(C)CCc1[nH]n[nH+][nH+]1	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	mol13088	CN(C)CCc1nnn[nH]1
4.59	Datawarrior	1	0	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	CN(C)CCc1nnn[nH]1	mol13088	CN(C)CCc1nnn[nH]1
4.5900002	OCHEM	1	0	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	CN(C)CCc1nnn[nH]1	mol13088	CN(C)CCc1nnn[nH]1
9.3900003	OCHEM	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
9.39000034332275	QSARToolbox	0	-1	CN(C)CCc1nnn[nH]1	CN(C)CCc1nnn[n-]1	mol13088	CN(C)CCc1nnn[nH]1
-2.78	AttenGpKa training set	2	1	C[NH+](C)CCc1n[nH+]n[nH]1,CN(C)CCc1n[nH+][nH+][nH]1,CN(C)CCc1[nH][nH+]n[nH+]1,C[NH+](C)CCc1nn[nH+][nH]1,C[NH+](C)CCc1[nH]nn[nH+]1,CN(C)CCc1[nH]n[nH+][nH+]1	CN(C)CCc1[nH]nn[nH+]1,C[NH+](C)CCc1nnn[nH]1,CN(C)CCc1nn[nH+][nH]1,CN(C)CCc1n[nH+]n[nH]1	mol13088	CN(C)CCc1nnn[nH]1
2.38	Datawarrior	1	0	[NH3+]c1[nH+]nnn1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)O,Nc1[nH+]n[nH+]n1CC(=O)[O-],Nc1[nH+]nnn1CC(=O)O,[NH3+]c1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)O,[NH3+]c1n[nH+]nn1CC(=O)[O-],Nc1[nH+][nH+]nn1CC(=O)[O-],[NH3+]c1nn[nH+]n1CC(=O)[O-],Nc1n[nH+][nH+]n1CC(=O)[O-]	Nc1[nH+]nnn1CC(=O)[O-],Nc1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)[O-],[NH3+]c1nnnn1CC(=O)[O-]	mol13089	Nc1nnnn1CC(=O)O
2.3800001	OCHEM	1	0	[NH3+]c1[nH+]nnn1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)O,Nc1[nH+]n[nH+]n1CC(=O)[O-],Nc1[nH+]nnn1CC(=O)O,[NH3+]c1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)O,[NH3+]c1n[nH+]nn1CC(=O)[O-],Nc1[nH+][nH+]nn1CC(=O)[O-],[NH3+]c1nn[nH+]n1CC(=O)[O-],Nc1n[nH+][nH+]n1CC(=O)[O-]	Nc1[nH+]nnn1CC(=O)[O-],Nc1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)[O-],[NH3+]c1nnnn1CC(=O)[O-]	mol13089	Nc1nnnn1CC(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+]c1[nH+]nnn1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)O,Nc1[nH+]n[nH+]n1CC(=O)[O-],Nc1[nH+]nnn1CC(=O)O,[NH3+]c1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)O,[NH3+]c1n[nH+]nn1CC(=O)[O-],Nc1[nH+][nH+]nn1CC(=O)[O-],[NH3+]c1nn[nH+]n1CC(=O)[O-],Nc1n[nH+][nH+]n1CC(=O)[O-]	Nc1[nH+]nnn1CC(=O)[O-],Nc1nnnn1CC(=O)O,Nc1nn[nH+]n1CC(=O)[O-],Nc1n[nH+]nn1CC(=O)[O-],[NH3+]c1nnnn1CC(=O)[O-]	mol13089	Nc1nnnn1CC(=O)O
4.77	Datawarrior	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
4.75	QSARToolbox	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
11.3000001907349	QSARToolbox	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
4.3	AttenGpKa training set	0	-1	Cc1nc(N[N+](=O)[O-])n[nH]1	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	mol13090	Cc1nc(N[N+](=O)[O-])n[nH]1
11.3	Datawarrior	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
11.23	AttenGpKa training set	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
11.1	AttenGpKa training set	-1	-2	Cc1nc([N-][N+](=O)[O-])n[nH]1,Cc1nc(N[N+](=O)[O-])n[n-]1	Cc1nc([N-][N+](=O)[O-])n[n-]1	mol13091	Cc1nc([N-][N+](=O)[O-])n[nH]1
4.03	Datawarrior	0	-1	Cn1nc(Cl)nc1NN=O	Cn1nc(Cl)nc1[N-]N=O	mol13092	Cn1nc(Cl)nc1NN=O
4.0300002	OCHEM	0	-1	Cn1nc(Cl)nc1NN=O	Cn1nc(Cl)nc1[N-]N=O	mol13092	Cn1nc(Cl)nc1NN=O
4.03000020980835	QSARToolbox	0	-1	Cn1nc(Cl)nc1NN=O	Cn1nc(Cl)nc1[N-]N=O	mol13092	Cn1nc(Cl)nc1NN=O
11.69	Datawarrior	1	0	C1CNCC[NH2+]CCNC1,C1CNCCNCC[NH2+]C1	C1CNCCNCCNC1	mol13094	C1CNCCNCCNC1
6.75	Datawarrior	2	1	C1CNCC[NH2+]CC[NH2+]C1,C1C[NH2+]CCNCC[NH2+]C1	C1CNCC[NH2+]CCNC1,C1CNCCNCC[NH2+]C1	mol13094	C1CNCCNCCNC1
-0.22	Datawarrior	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.27	Datawarrior	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.2700004577637	QSARToolbox	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
10.46	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1[N+](=O)[O-]	Cc1n[n-]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
-0.543333333	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1[N+](=O)[O-]	Cc1n[nH]c(C)c1[N+](=O)[O-]	mol6885	Cc1n[nH]c(C)c1[N+](=O)[O-]
3.49	Datawarrior	0	-1	CC(C)(C)OOCC(=O)O	CC(C)(C)OOCC(=O)[O-]	mol13095	CC(C)(C)OOCC(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OOCC(=O)O	CC(C)(C)OOCC(=O)[O-]	mol13095	CC(C)(C)OOCC(=O)O
4.88	Datawarrior	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
4.8800001	OCHEM	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
4.88000011444092	QSARToolbox	0	-1	CC(C)(C)CCCC(=O)O	CC(C)(C)CCCC(=O)[O-]	mol13096	CC(C)(C)CCCC(=O)O
4.76	Datawarrior	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.7600002	OCHEM	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.69999980926514	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.76000022888184	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O	CCCC[C@H](CC)C(=O)[O-]	mol13097	CCCCC(CC)C(=O)O
4.58	Datawarrior	0	-1	CC=C=CC(C)(C)C(=O)O	CC=C=CC(C)(C)C(=O)[O-]	mol13098	CC=C=CC(C)(C)C(=O)O
4.5799999	OCHEM	0	-1	CC=C=CC(C)(C)C(=O)O	CC=C=CC(C)(C)C(=O)[O-]	mol13098	CC=C=CC(C)(C)C(=O)O
4.57999992370606	QSARToolbox	0	-1	CC=C=CC(C)(C)C(=O)O	CC=C=CC(C)(C)C(=O)[O-]	mol13098	CC=C=CC(C)(C)C(=O)O
4.55	Datawarrior	0	-1	C=C=C(C)C(C)(C)C(=O)O	C=C=C(C)C(C)(C)C(=O)[O-]	mol13099	C=C=C(C)C(C)(C)C(=O)O
4.5500002	OCHEM	0	-1	C=C=C(C)C(C)(C)C(=O)O	C=C=C(C)C(C)(C)C(=O)[O-]	mol13099	C=C=C(C)C(C)(C)C(=O)O
4.55000019073486	QSARToolbox	0	-1	C=C=C(C)C(C)(C)C(=O)O	C=C=C(C)C(C)(C)C(=O)[O-]	mol13099	C=C=C(C)C(C)(C)C(=O)O
4.89	Datawarrior	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
4.8899999	OCHEM	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
4.8899998664856	QSARToolbox	0	-1	C[Si](C)(C)CCCC(=O)O	C[Si](C)(C)CCCC(=O)[O-]	mol13100	C[Si](C)(C)CCCC(=O)O
10.85	Datawarrior	0	-1	C=C(C)C=C(O)C=C(C)C	C=C(C)C=C([O-])C=C(C)C	mol13102	C=C(C)C=C(O)C=C(C)C
10.8500003814697	QSARToolbox	0	-1	C=C(C)C=C(O)C=C(C)C	C=C(C)C=C([O-])C=C(C)C	mol13102	C=C(C)C=C(O)C=C(C)C
10.97	Datawarrior	0	-1	C=C(/C=C(\C)O)C(C)(C)C	C=C(/C=C(\C)[O-])C(C)(C)C	mol13103	C=C(/C=C(/C)O)C(C)(C)C
3.6	Datawarrior	0	-1	N#CC(C#N)C(C#N)C#N	N#C[C-](C#N)C(C#N)C#N	mol13104	N#CC(C#N)C(C#N)C#N
3.5999999	OCHEM	0	-1	N#CC(C#N)C(C#N)C#N	N#C[C-](C#N)C(C#N)C#N	mol13104	N#CC(C#N)C(C#N)C#N
8.31	Datawarrior	1	0	CC(C)(C)N[NH2+]C(C)(C)C	CC(C)(C)NNC(C)(C)C	mol13105	CC(C)(C)NNC(C)(C)C
8.3100004	OCHEM	1	0	CC(C)(C)N[NH2+]C(C)(C)C	CC(C)(C)NNC(C)(C)C	mol13105	CC(C)(C)NNC(C)(C)C
7.31	Datawarrior	2	1	CC[NH+](CC)[NH+](CC)CC	CCN(CC)[NH+](CC)CC	mol13106	CCN(CC)N(CC)CC
7.3099999	OCHEM	2	1	CC[NH+](CC)[NH+](CC)CC	CCN(CC)[NH+](CC)CC	mol13106	CCN(CC)N(CC)CC
7.05	Datawarrior	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
7.0500002	OCHEM	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
7.05000019073486	QSARToolbox	2	1	CCC[NH+](C)[NH+](C)CCC	CCCN(C)[NH+](C)CCC	mol13107	CCCN(C)N(C)CCC
8.32	Datawarrior	2	1	CC[NH2+]CC#CC[NH2+]CC	CCNCC#CC[NH2+]CC	mol13108	CCNCC#CCNCC
8.3199997	OCHEM	2	1	CC[NH2+]CC#CC[NH2+]CC	CCNCC#CC[NH2+]CC	mol13108	CCNCC#CCNCC
8.31999969482422	QSARToolbox	2	1	CC[NH2+]CC#CC[NH2+]CC	CCNCC#CC[NH2+]CC	mol13108	CCNCC#CCNCC
5.6	Datawarrior	0	-1	CCP(=S)(CC)C(=S)NN	CCP(=S)(CC)C(=S)[N-]N	mol13109	CCP(=S)(CC)C(=S)NN
5.5999999	OCHEM	0	-1	CCP(=S)(CC)C(=S)NN	CCP(=S)(CC)C(=S)[N-]N	mol13109	CCP(=S)(CC)C(=S)NN
5.59999990463257	QSARToolbox	0	-1	CCP(=S)(CC)C(=S)NN	CCP(=S)(CC)C(=S)[N-]N	mol13109	CCP(=S)(CC)C(=S)NN
2.12	Datawarrior	1	0	NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)O	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	mol13110	NC(=O)[C@@H](O)[C@H](N)C(=O)O
8.26	Datawarrior	0	-1	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	NC(=O)[C@@H](O)[C@H](N)C(=O)[O-]	mol13110	NC(=O)[C@@H](O)[C@H](N)C(=O)O
2.11999988555908	QSARToolbox	1	0	NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)O	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	mol13110	NC(=O)[C@@H](O)[C@H](N)C(=O)O
2.31	Datawarrior	1	0	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@H](N)[C@H](O)C(=O)O	mol13111	NC(=O)[C@H](N)[C@H](O)C(=O)O
7.17	Datawarrior	0	-1	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@H](N)[C@H](O)C(=O)O	NC(=O)[C@H](N)[C@H](O)C(=O)[O-]	mol13111	NC(=O)[C@H](N)[C@H](O)C(=O)O
2.30999994277954	QSARToolbox	1	0	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@H](N)[C@H](O)C(=O)O	mol13111	NC(=O)[C@H](N)[C@H](O)C(=O)O
10.98	Datawarrior	0	-1	CCN(CC)CC(C)=NO,CC[NH+](CC)CC(C)=N[O-]	CCN(CC)CC(C)=N[O-]	mol13112	CCN(CC)CC(C)=NO
10.9799995422363	QSARToolbox	0	-1	CCN(CC)CC(C)=NO,CC[NH+](CC)CC(C)=N[O-]	CCN(CC)CC(C)=N[O-]	mol13112	CCN(CC)CC(C)=NO
2.2	Datawarrior	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
9.13	Datawarrior	0	-1	NC(=O)CC[C@@H]([NH3+])C(=O)[O-],NC(=O)CC[C@@H](N)C(=O)O	NC(=O)CC[C@@H](N)C(=O)[O-]	mol13113	NC(=O)CCC(N)C(=O)O
2.16000008583069	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
2.1800000667572	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
2.17000007629395	QSARToolbox	2	1	NC(=[OH+])CC[C@@H](N)C(O)=[OH+],NC(=O)CC[C@@H]([NH3+])C(O)=[OH+],NC(=[OH+])CC[C@@H]([NH3+])C(=O)O	NC(=O)CC[C@@H]([NH3+])C(=O)O	mol13113	NC(=O)CCC(N)C(=O)O
9.92	Datawarrior	0	-1	CC(C)(C(N)=O)S(N)(=O)=O	CC(C)(C(N)=O)S([NH-])(=O)=O	mol13114	CC(C)(C(N)=O)S(N)(=O)=O
9.9200001	OCHEM	0	-1	CC(C)(C(N)=O)S(N)(=O)=O	CC(C)(C(N)=O)S([NH-])(=O)=O	mol13114	CC(C)(C(N)=O)S(N)(=O)=O
9.92000007629395	QSARToolbox	0	-1	CC(C)(C(N)=O)S(N)(=O)=O	CC(C)(C(N)=O)S([NH-])(=O)=O	mol13114	CC(C)(C(N)=O)S(N)(=O)=O
11.86	Datawarrior	1	0	CC(C)[NH+](C(C)C)C(C)C	CC(C)N(C(C)C)C(C)C	mol13115	CC(C)N(C(C)C)C(C)C
11.2	Datawarrior	1	0	CCC(C)(C)[NH+](C)C(C)C	CCC(C)(C)N(C)C(C)C	mol13116	CCC(C)(C)N(C)C(C)C
8.7	Datawarrior	1	0	C#CC(C)(C)[NH+](C)C(C)C	C#CC(C)(C)N(C)C(C)C	mol13117	C#CC(C)(C)N(C)C(C)C
8.6999998	OCHEM	1	0	C#CC(C)(C)[NH+](C)C(C)C	C#CC(C)(C)N(C)C(C)C	mol13117	C#CC(C)(C)N(C)C(C)C
9.03	Datawarrior	1	0	CCSCC[NH+](CC)CC	CCSCCN(CC)CC	mol13118	CCSCCN(CC)CC
9.0299997	OCHEM	1	0	CCSCC[NH+](CC)CC	CCSCCN(CC)CC	mol13118	CCSCCN(CC)CC
8.62	Datawarrior	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
8.6199999	OCHEM	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
8.0	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
5.36999988555908	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
10.8	AttenGpKa training set	0	-1	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	CCCN(CCC)CC[S-]	mol13119	CCCN(CCC)CCS
8.08	Datawarrior	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
8.0799999	OCHEM	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
6.26999998092651	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
5.57000017166138	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)N(CCS)C(C)C,CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
4.46	Datawarrior	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
9.33	Datawarrior	-1	-2	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	N[C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.08	Datawarrior	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
4.07	OCHEM	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.0799999	OCHEM	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
9.3299999	OCHEM	-1	-2	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	N[C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.155	OCHEM	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
4.13000011444092	QSARToolbox	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.19000005722046	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
4.15000009536743	QSARToolbox	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol13121	NC(CCC(=O)O)C(=O)O
2.13000011444092	QSARToolbox	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol13121	NC(CCC(=O)O)C(=O)O
8.96	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]C	C=C(C)C(=O)OCCNC	mol13122	C=C(C)C(=O)OCCNC
8.96000003814697	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]C	C=C(C)C(=O)OCCNC	mol13122	C=C(C)C(=O)OCCNC
8.7	Datawarrior	1	0	C[C@H](O)C[NH+](C)C[C@@H](C)O	C[C@H](O)CN(C)C[C@@H](C)O	mol13123	CC(O)CN(C)CC(C)O
8.6999998	OCHEM	1	0	C[C@H](O)C[NH+](C)C[C@@H](C)O	C[C@H](O)CN(C)C[C@@H](C)O	mol13123	CC(O)CN(C)CC(C)O
9.62	Datawarrior	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
9.6199999	OCHEM	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
9.68000030517578	QSARToolbox	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
11.0200004577637	QSARToolbox	0	-1	CCCCCCC(=O)NO	CCCCCCC(=O)N[O-]	mol13124	CCCCCCC(=O)NO
9.62	Datawarrior	1	0	C=C(C)C(=O)OCCC[NH3+]	C=C(C)C(=O)OCCCN	mol13125	C=C(C)C(=O)OCCCN
9.6199999	OCHEM	1	0	C=C(C)C(=O)OCCC[NH3+]	C=C(C)C(=O)OCCCN	mol13125	C=C(C)C(=O)OCCCN
9.61999988555908	QSARToolbox	1	0	C=C(C)C(=O)OCCC[NH3+]	C=C(C)C(=O)OCCCN	mol13125	C=C(C)C(=O)OCCCN
3.97	Datawarrior	0	-1	C[C@@H](C#N)C(C)(C)C(=O)O	C[C@@H](C#N)C(C)(C)C(=O)[O-]	mol13126	CC(C#N)C(C)(C)C(=O)O
3.97000002861023	QSARToolbox	0	-1	C[C@@H](C#N)C(C)(C)C(=O)O	C[C@@H](C#N)C(C)(C)C(=O)[O-]	mol13126	CC(C#N)C(C)(C)C(=O)O
9.77	Datawarrior	1	0	CC[NH+](CC)C[C@H](O)CO	CCN(CC)C[C@H](O)CO	mol13127	CCN(CC)CC(O)CO
9.7700005	OCHEM	1	0	CC[NH+](CC)C[C@H](O)CO	CCN(CC)C[C@H](O)CO	mol13127	CCN(CC)CC(O)CO
7.9	Datawarrior	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
7.9000001	OCHEM	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
8.6	Baltruschat ChEMBL	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
7.90000009536743	QSARToolbox	1	0	C=CC(=O)OCC[NH+](C)C	C=CC(=O)OCCN(C)C	mol13128	C=CC(=O)OCCN(C)C
3.06	Datawarrior	1	0	CC(C)CC[C@@H]([NH3+])C(=O)O	CC(C)CC[C@@H]([NH3+])C(=O)[O-],CC(C)CC[C@@H](N)C(=O)O	mol13129	CC(C)CCC(N)C(=O)O
3.0599999	OCHEM	1	0	CC(C)CC[C@@H]([NH3+])C(=O)O	CC(C)CC[C@@H]([NH3+])C(=O)[O-],CC(C)CC[C@@H](N)C(=O)O	mol13129	CC(C)CCC(N)C(=O)O
3.05999994277954	QSARToolbox	1	0	CC(C)CC[C@@H]([NH3+])C(=O)O	CC(C)CC[C@@H]([NH3+])C(=O)[O-],CC(C)CC[C@@H](N)C(=O)O	mol13129	CC(C)CCC(N)C(=O)O
3.25	Datawarrior	1	0	CC[C@@H](C)C[C@@H]([NH3+])C(=O)O	CC[C@@H](C)C[C@@H](N)C(=O)O,CC[C@@H](C)C[C@@H]([NH3+])C(=O)[O-]	mol13130	CCC(C)CC(N)C(=O)O
10.6	Datawarrior	0	-1	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	CCCCNCCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
3.57	Datawarrior	1	0	CCCC[NH2+]CCC(=O)O	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
3.5699999	OCHEM	1	0	CCCC[NH2+]CCC(=O)O	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
10.6000003814697	QSARToolbox	0	-1	CCCCNCCC(=O)O,CCCC[NH2+]CCC(=O)[O-]	CCCCNCCC(=O)[O-]	mol13131	CCCCNCCC(=O)O
9.34	Datawarrior	0	-1	CCCOC(=S)NC(C)=O	CCCOC(=S)[N-]C(C)=O	mol13132	CCCOC(=S)NC(C)=O
9.3400002	OCHEM	0	-1	CCCOC(=S)NC(C)=O	CCCOC(=S)[N-]C(C)=O	mol13132	CCCOC(=S)NC(C)=O
9.34000015258789	QSARToolbox	0	-1	CCCOC(=S)NC(C)=O	CCCOC(=S)[N-]C(C)=O	mol13132	CCCOC(=S)NC(C)=O
9.19	Datawarrior	1	0	CCO[Si](C)(C[NH3+])OCC	CCO[Si](C)(CN)OCC	mol2036	CCO[Si](C)(CN)OCC
9.1899996	OCHEM	1	0	CCO[Si](C)(C[NH3+])OCC	CCO[Si](C)(CN)OCC	mol2036	CCO[Si](C)(CN)OCC
9.2	OCHEM	1	0	CCO[Si](C)(C[NH3+])OCC	CCO[Si](C)(CN)OCC	mol2036	CCO[Si](C)(CN)OCC
8.3	Datawarrior	1	0	CC[NH+](CC)C(C)(C)C=O	CCN(CC)C(C)(C)C=O	mol13133	CCN(CC)C(C)(C)C=O
8.3000002	OCHEM	1	0	CC[NH+](CC)C(C)(C)C=O	CCN(CC)C(C)(C)C=O	mol13133	CCN(CC)C(C)(C)C=O
9.0	Datawarrior	-1	-2	N[C@@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@H](O)C(=O)[O-]	N[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol13134	N[C@@H](C(=O)O)[C@H](O)C(=O)O
3.54999995231628	QSARToolbox	0	-1	[NH3+][C@@H](C(=O)O)[C@H](O)C(=O)[O-],[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)O,N[C@@H](C(=O)O)[C@H](O)C(=O)O	N[C@@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@H](O)C(=O)[O-]	mol13134	N[C@@H](C(=O)O)[C@H](O)C(=O)O
8.75	Datawarrior	-1	-2	N[C@H](C(=O)O)[C@H](O)C(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	N[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol13135	N[C@H](C(=O)O)[C@H](O)C(=O)O
3.03999996185303	QSARToolbox	0	-1	N[C@H](C(=O)O)[C@H](O)C(=O)O,[NH3+][C@H](C(=O)O)[C@H](O)C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)O	N[C@H](C(=O)O)[C@H](O)C(=O)[O-],N[C@H](C(=O)[O-])[C@H](O)C(=O)O,[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	mol13135	N[C@H](C(=O)O)[C@H](O)C(=O)O
1.16	Datawarrior	0	-1	CO[P@](=O)(O)NS(C)(=O)=O	CO[P@](=O)(O)[N-]S(C)(=O)=O,CO[P@](=O)([O-])NS(C)(=O)=O	mol13136	COP(=O)(O)NS(C)(=O)=O
6.55	Datawarrior	-1	-2	CO[P@](=O)(O)[N-]S(C)(=O)=O,CO[P@](=O)([O-])NS(C)(=O)=O	CO[P@](=O)([O-])[N-]S(C)(=O)=O	mol13136	COP(=O)(O)NS(C)(=O)=O
1.1599999666214	QSARToolbox	0	-1	CO[P@](=O)(O)NS(C)(=O)=O	CO[P@](=O)(O)[N-]S(C)(=O)=O,CO[P@](=O)([O-])NS(C)(=O)=O	mol13136	COP(=O)(O)NS(C)(=O)=O
3.23	Datawarrior	0	-1	CNC(=O)C=C(C)C(=O)O	CNC(=O)C=C(C)C(=O)[O-]	mol13137	CNC(=O)C=C(C)C(=O)O
7.76	Datawarrior	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.762	Organic Oxygen Acids and Nitrogen Bases	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.7600002	OCHEM	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.66655	OCHEM	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.88000011444092	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.34000015258789	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.82000017166138	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
6.34999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.76999998092651	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.67999982833862	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
9.0	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.86999988555908	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.84999990463257	QSARToolbox	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
7.77	AttenGpKa training set	1	0	OCC[NH+](CCO)CCO	OCCN(CCO)CCO	mol869	OCCN(CCO)CCO
3.95	Datawarrior	0	-1	CC(C)=C(C(N)=O)C(=O)O	CC(C)=C(C(N)=O)C(=O)[O-]	mol13138	CC(C)=C(C(N)=O)C(=O)O
3.95000004768372	QSARToolbox	0	-1	CC(C)=C(C(N)=O)C(=O)O	CC(C)=C(C(N)=O)C(=O)[O-]	mol13138	CC(C)=C(C(N)=O)C(=O)O
3.08	Datawarrior	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	mol13139	CC(=O)NC(CS)C(=O)O
9.62	Datawarrior	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
3.0799999	OCHEM	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	mol13139	CC(=O)NC(CS)C(=O)O
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)N[C@@H](C[S-])C(=O)O	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol13139	CC(=O)NC(CS)C(=O)O
4.24	Datawarrior	1	0	C[NH+](CCC#N)CCC#N	CN(CCC#N)CCC#N	mol13140	CN(CCC#N)CCC#N
4.2399998	OCHEM	1	0	C[NH+](CCC#N)CCC#N	CN(CCC#N)CCC#N	mol13140	CN(CCC#N)CCC#N
10.36	Datawarrior	1	0	CNCC[NH+](C)CCNC,CNCCN(C)CC[NH2+]C	CNCCN(C)CCNC	mol13141	CNCCN(C)CCNC
3.13	Datawarrior	3	2	C[NH2+]CC[NH+](C)CC[NH2+]C	C[NH2+]CCN(C)CC[NH2+]C,CNCC[NH+](C)CC[NH2+]C	mol13141	CNCCN(C)CCNC
9.84	Datawarrior	2	1	C[NH2+]CCN(C)CC[NH2+]C,CNCC[NH+](C)CC[NH2+]C	CNCC[NH+](C)CCNC,CNCCN(C)CC[NH2+]C	mol13141	CNCCN(C)CCNC
9.88	Datawarrior	1	0	CN(CCN)CC[NH+](C)C,CN(C)CC[NH+](C)CCN,CN(C)CCN(C)CC[NH3+]	CN(C)CCN(C)CCN	mol13142	CN(C)CCN(C)CCN
3.19	Datawarrior	3	2	C[NH+](C)CC[NH+](C)CC[NH3+]	CN(CC[NH3+])CC[NH+](C)C,C[NH+](C)CC[NH+](C)CCN,CN(C)CC[NH+](C)CC[NH3+]	mol13142	CN(C)CCN(C)CCN
9.23	Datawarrior	2	1	CN(CC[NH3+])CC[NH+](C)C,C[NH+](C)CC[NH+](C)CCN,CN(C)CC[NH+](C)CC[NH3+]	CN(CCN)CC[NH+](C)C,CN(C)CC[NH+](C)CCN,CN(C)CCN(C)CC[NH3+]	mol13142	CN(C)CCN(C)CCN
9.8800001	OCHEM	1	0	CN(CCN)CC[NH+](C)C,CN(C)CC[NH+](C)CCN,CN(C)CCN(C)CC[NH3+]	CN(C)CCN(C)CCN	mol13142	CN(C)CCN(C)CCN
3.19000005722046	QSARToolbox	3	2	C[NH+](C)CC[NH+](C)CC[NH3+]	CN(CC[NH3+])CC[NH+](C)C,C[NH+](C)CC[NH+](C)CCN,CN(C)CC[NH+](C)CC[NH3+]	mol13142	CN(C)CCN(C)CCN
4.58	Datawarrior	0	-1	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@H]1[C@@H]2C=C[C@H]1CC2	mol13143	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2
4.5	QSARToolbox	0	-1	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@H]1[C@@H]2C=C[C@H]1CC2	mol13143	O=C(O)[C@H]1[C@@H]2C=C[C@H]1CC2
4.85	Datawarrior	0	-1	O=C(O)[C@H]1[C@H]2CC[C@@H]1CC2	O=C([O-])[C@H]1[C@H]2CC[C@@H]1CC2	mol13144	O=C(O)C1C2CCC1CC2
4.8499999	OCHEM	0	-1	O=C(O)[C@H]1[C@H]2CC[C@@H]1CC2	O=C([O-])[C@H]1[C@H]2CC[C@@H]1CC2	mol13144	O=C(O)C1C2CCC1CC2
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H]2CC[C@@H]1CC2	O=C([O-])[C@H]1[C@H]2CC[C@@H]1CC2	mol13144	O=C(O)C1C2CCC1CC2
5.08	Datawarrior	0	-1	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2	mol13145	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2
5.02	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]2CC[C@H]1C2	O=C([O-])[C@H]1C[C@@H]2CC[C@H]1C2	mol13146	O=C(O)[C@H]1C[C@@H]2CC[C@H]1C2
7.24	Datawarrior	0	-1	O=C1Cc2cc(O)ccc21	O=C1Cc2cc([O-])ccc21	mol13147	O=C1Cc2cc(O)ccc21
7.2399998	OCHEM	0	-1	O=C1Cc2cc(O)ccc21	O=C1Cc2cc([O-])ccc21	mol13147	O=C1Cc2cc(O)ccc21
2.82	Datawarrior	0	-1	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@]1(Cl)[C@@H]2CCC[C@@H]21	mol13149	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21
2.8199999332428	QSARToolbox	0	-1	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@]1(Cl)[C@@H]2CCC[C@@H]21	mol13149	O=C(O)[C@]1(Cl)[C@@H]2CCC[C@@H]21
3.03	Datawarrior	0	-1	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@@]1(Cl)[C@@H]2CCC[C@@H]21	mol13150	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@@]1(Cl)[C@@H]2CCC[C@@H]21	mol13150	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21
12.2	Datawarrior	0	-1	O=C1Cc2ccccc2C1	O=C1[CH-]c2ccccc2C1	mol13151	O=C1Cc2ccccc2C1
10.29	Datawarrior	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
10.32	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
10.28	OCHEM	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
10.3000001907349	QSARToolbox	0	-1	Oc1ccc2c(c1)CCC2	[O-]c1ccc2c(c1)CCC2	mol1374	Oc1ccc2c(c1)CCC2
10.2	Datawarrior	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
10.32	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
10.26	OCHEM	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
10.1999998092651	QSARToolbox	0	-1	Oc1cccc2c1CCC2	[O-]c1cccc2c1CCC2	mol2235	Oc1cccc2c1CCC2
7.74	Datawarrior	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.94	Datawarrior	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.77	OCHEM	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.7399998	OCHEM	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.6	Baltruschat ChEMBL	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.76999998092651	QSARToolbox	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8100004196167	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.8400001525879	QSARToolbox	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.8	AttenGpKa training set	0	-1	S=c1[nH]cnc2nc[nH]c12	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
2.5	AttenGpKa training set	1	0	S=c1[nH]cnc2[nH+]c[nH]c12,S=c1[nH]c[nH+]c2nc[nH]c12	S=c1[nH]cnc2nc[nH]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
10.84	AttenGpKa training set	-1	-2	S=c1[n-]cnc2nc[nH]c12,S=c1[nH]cnc2nc[n-]c12	S=c1[n-]cnc2nc[n-]c12	mol9350	S=c1[nH]cnc2nc[nH]c12
7.15	Datawarrior	0	-1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
10.4	Datawarrior	-1	-2	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	[S-]c1ncc2nc[n-]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
0.5	Datawarrior	1	0	Sc1ncc2nc[nH]c2[nH+]1,Sc1ncc2[nH+]c[nH]c2n1,Sc1nc2[nH]cnc2c[nH+]1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
7.1500001	OCHEM	0	-1	Sc1ncc2nc[nH]c2n1,[S-]c1ncc2[nH+]c[nH]c2n1	Sc1ncc2nc[n-]c2n1,[S-]c1ncc2nc[nH]c2n1	mol13152	Sc1ncc2nc[nH]c2n1
11.52	Datawarrior	0	-1	O=C1NCc2[nH]cnc2N1	O=C1NCc2[n-]cnc2N1	mol13153	O=C1NCc2[nH]cnc2N1
11.5200004577637	QSARToolbox	0	-1	O=C1NCc2[nH]cnc2N1	O=C1NCc2[n-]cnc2N1	mol13153	O=C1NCc2[nH]cnc2N1
9.38	Datawarrior	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.04	OCHEM	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.7	OCHEM	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.3800001	OCHEM	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.0	Baltruschat ChEMBL	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
10.1999998092651	QSARToolbox	-1	-2	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	O=c1[n-]cnc2[n-]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.38000011444092	QSARToolbox	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
9.4	AttenGpKa training set	0	-1	O=c1[nH]cnc2[nH]ncc12	O=c1[nH]cnc2[n-]ncc12,O=c1[n-]cnc2[nH]ncc12	mol13154	O=c1[nH]cnc2[nH]ncc12
8.43	Datawarrior	0	-1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
11.9	Datawarrior	-1	-2	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	[O-]c1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.69	Datawarrior	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.6900001	OCHEM	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
8.4300003	OCHEM	0	-1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.69000005722046	QSARToolbox	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	[O-]c1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
8.15	Datawarrior	1	0	[NH2+]=C1Cc2ccccc2N1	N=C1Cc2ccccc2N1	mol13156	N=C1Cc2ccccc2N1
8.1499996	OCHEM	1	0	[NH2+]=C1Cc2ccccc2N1	N=C1Cc2ccccc2N1	mol13156	N=C1Cc2ccccc2N1
8.325	AttenGpKa training set	1	0	[NH2+]=C1Cc2ccccc2N1	N=C1Cc2ccccc2N1	mol13156	N=C1Cc2ccccc2N1
0.51	Datawarrior	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
0.50999999	OCHEM	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
0.509999990463257	QSARToolbox	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
0.3	AttenGpKa training set	1	0	Cn1[nH+]cc2ccccc21	Cn1ncc2ccccc21	mol13157	Cn1ncc2ccccc21
6.79	Datawarrior	1	0	C1CC[NH+]2CCCCN2C1	C1CCN2CCCCN2C1	mol13158	C1CCN2CCCCN2C1
6.78999996185303	QSARToolbox	1	0	C1CC[NH+]2CCCCN2C1	C1CCN2CCCCN2C1	mol13158	C1CCN2CCCCN2C1
7.16	Datawarrior	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
7.1599998	OCHEM	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
7.15999984741211	QSARToolbox	2	1	C1CC[NH+]([NH+]2CCCC2)C1	C1CCN([NH+]2CCCC2)C1	mol13159	C1CCN(N2CCCC2)C1
7.14	Datawarrior	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
7.1399999	OCHEM	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
7.1399998664856	QSARToolbox	1	0	CN1[C@H]2CC[C@H](CC2)[NH+]1C	CN1[C@H]2CC[C@H](CC2)N1C	mol13160	CN1C2CCC(CC2)N1C
2.13	Datawarrior	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
2.1300001	OCHEM	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
2.13000011444092	QSARToolbox	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
2.01	AttenGpKa training set	1	0	Cn1cc2ccccc2[nH+]1	Cn1cc2ccccc2n1	mol13161	Cn1cc2ccccc2n1
5.85	Datawarrior	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
5.8499999	OCHEM	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
5.84999990463257	QSARToolbox	1	0	N#C[C@@H]1CC2CC[NH+]1CC2	N#C[C@@H]1CC2CCN1CC2	mol13163	N#CC1CC2CCN1CC2
11.5	Datawarrior	1	0	CN1CCC[C@H]2CC[NH+]=C21	CN1CCC[C@H]2CCN=C21	mol13164	CN1CCCC2CCN=C21
7.85	Datawarrior	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.8499999	OCHEM	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.80999994277954	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.8899998664856	QSARToolbox	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
7.89	AttenGpKa training set	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol4478	N#CC1CN2CCC1CC2
2.76	Datawarrior	1	0	c1csc(-c2[nH+]ccs2)n1	c1csc(-c2nccs2)n1	mol13165	c1csc(-c2nccs2)n1
4.86	Datawarrior	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
4.8600001	OCHEM	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
4.8600001335144	QSARToolbox	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
4.7	AttenGpKa training set	1	0	Clc1ccc2[nH]c[nH+]c2c1	Clc1ccc2[nH]cnc2c1	mol7786	Clc1ccc2[nH]cnc2c1
2.45	Datawarrior	1	0	Nc1[nH+]sc2ccccc12,[NH3+]c1nsc2ccccc12	Nc1nsc2ccccc12	mol13166	Nc1nsc2ccccc12
2.45000004768372	QSARToolbox	1	0	Nc1[nH+]sc2ccccc12,[NH3+]c1nsc2ccccc12	Nc1nsc2ccccc12	mol13166	Nc1nsc2ccccc12
10.31	Datawarrior	1	0	CC1=CSC2=[NH+]CCCN12	CC1=CSC2=NCCCN12	mol13167	CC1=CSC2=NCCCN12
10.3100004196167	QSARToolbox	1	0	CC1=CSC2=[NH+]CCCN12	CC1=CSC2=NCCCN12	mol13167	CC1=CSC2=NCCCN12
9.35	Datawarrior	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
9.3500004	OCHEM	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc2cn[nH]c2c1,[O-]c1ccc2c[nH+][nH]c2c1	Oc1ccc2cn[n-]c2c1,[O-]c1ccc2cn[nH]c2c1	mol13168	Oc1ccc2cn[nH]c2c1
10.01	Datawarrior	0	-1	[O-]c1ccc2[nH]c[nH+]c2c1,Oc1ccc2[nH]cnc2c1	[O-]c1ccc2[nH]cnc2c1,Oc1ccc2[n-]cnc2c1	mol13169	Oc1ccc2[nH]cnc2c1
5.69	Datawarrior	1	0	Oc1ccc2[nH]c[nH+]c2c1	[O-]c1ccc2[nH]c[nH+]c2c1,Oc1ccc2[nH]cnc2c1	mol13169	Oc1ccc2[nH]cnc2c1
5.6900001	OCHEM	1	0	Oc1ccc2[nH]c[nH+]c2c1	[O-]c1ccc2[nH]c[nH+]c2c1,Oc1ccc2[nH]cnc2c1	mol13169	Oc1ccc2[nH]cnc2c1
8.65	Datawarrior	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
8.6499996	OCHEM	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
8.64999961853027	QSARToolbox	0	-1	[O-]c1cccc2[nH][nH+]cc12,Oc1cccc2[nH]ncc12	[O-]c1cccc2[nH]ncc12,Oc1cccc2[n-]ncc12	mol13170	Oc1cccc2[nH]ncc12
6.65	Datawarrior	1	0	c1cc2c(c[nH+]1)CCCC2	c1cc2c(cn1)CCCC2	mol13171	c1cc2c(cn1)CCCC2
6.6500001	OCHEM	1	0	c1cc2c(c[nH+]1)CCCC2	c1cc2c(cn1)CCCC2	mol13171	c1cc2c(cn1)CCCC2
6.65000009536743	QSARToolbox	1	0	c1cc2c(c[nH+]1)CCCC2	c1cc2c(cn1)CCCC2	mol13171	c1cc2c(cn1)CCCC2
10.95	Datawarrior	1	0	C1CC[C@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@H]2CNCC[C@@H]2C1	mol13172	C1CCC2CNCCC2C1
10.9499998092651	QSARToolbox	1	0	C1CC[C@H]2C[NH2+]CC[C@@H]2C1	C1CC[C@H]2CNCC[C@@H]2C1	mol13172	C1CCC2CNCCC2C1
5.0	Datawarrior	1	0	Cc1ccc2c(c1)CC[NH2+]2	Cc1ccc2c(c1)CCN2	mol13173	Cc1ccc2c(c1)CCN2
6.76	Datawarrior	1	0	Cc1ccc([C@H]2C[NH2+]2)cc1	Cc1ccc([C@H]2CN2)cc1	mol13174	Cc1ccc(C2CN2)cc1
6.7600002	OCHEM	1	0	Cc1ccc([C@H]2C[NH2+]2)cc1	Cc1ccc([C@H]2CN2)cc1	mol13174	Cc1ccc(C2CN2)cc1
6.76000022888184	QSARToolbox	1	0	Cc1ccc([C@H]2C[NH2+]2)cc1	Cc1ccc([C@H]2CN2)cc1	mol13174	Cc1ccc(C2CN2)cc1
11.74	Datawarrior	1	0	C[C@H]1CCC2CC[C@H](C)[NH+]21	C[C@H]1CCC2CC[C@H](C)N21	mol13175	C[C@H]1CCC2CC[C@H](C)N21
11.48	Datawarrior	1	0	C[C@@H]1CC[C@H]2CC[C@H](C)[NH+]21	C[C@@H]1CC[C@H]2CC[C@H](C)N21	mol13176	C[C@@H]1CC[C@H]2CC[C@H](C)N21
10.23	Datawarrior	1	0	C[C@@H]1CC[C@@H]2CC[C@H](C)[NH+]21	C[C@@H]1CC[C@@H]2CC[C@H](C)N21	mol13177	C[C@@H]1CC[C@@H]2CC[C@H](C)N21
10.1	Datawarrior	1	0	C[C@H]1C[C@@H]2CCC[C@@H]2[NH+]1C	C[C@H]1C[C@@H]2CCC[C@@H]2N1C	mol13178	C[C@H]1C[C@@H]2CCC[C@@H]2N1C
6.6	Datawarrior	1	0	c1c[nH+]c2c(c1)CCCC2	c1cnc2c(c1)CCCC2	mol13180	c1cnc2c(c1)CCCC2
6.5999999	OCHEM	1	0	c1c[nH+]c2c(c1)CCCC2	c1cnc2c(c1)CCCC2	mol13180	c1cnc2c(c1)CCCC2
6.59999990463257	QSARToolbox	1	0	c1c[nH+]c2c(c1)CCCC2	c1cnc2c(c1)CCCC2	mol13180	c1cnc2c(c1)CCCC2
10.9	Datawarrior	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
10.8999996185303	QSARToolbox	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
11.15	AttenGpKa training set	1	0	C1CC[C@@H]2[NH2+]CCC[C@H]2C1	C1CC[C@@H]2NCCC[C@H]2C1	mol13181	C1CCC2NCCCC2C1
9.22	Datawarrior	1	0	CC(C)(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)(C)N1[C@@H]2CCC[C@@H]21	mol13182	CC(C)(C)N1C2CCCC21
9.2200003	OCHEM	1	0	CC(C)(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)(C)N1[C@@H]2CCC[C@@H]21	mol13182	CC(C)(C)N1C2CCCC21
9.22000026702881	QSARToolbox	1	0	CC(C)(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)(C)N1[C@@H]2CCC[C@@H]21	mol13182	CC(C)(C)N1C2CCCC21
6.18	Datawarrior	1	0	Clc1ccc([C@H]2C[NH2+]2)cc1	Clc1ccc([C@H]2CN2)cc1	mol13183	Clc1ccc(C2CN2)cc1
6.1799998	OCHEM	1	0	Clc1ccc([C@H]2C[NH2+]2)cc1	Clc1ccc([C@H]2CN2)cc1	mol13183	Clc1ccc(C2CN2)cc1
6.17999982833862	QSARToolbox	1	0	Clc1ccc([C@H]2C[NH2+]2)cc1	Clc1ccc([C@H]2CN2)cc1	mol13183	Clc1ccc(C2CN2)cc1
3.7	Datawarrior	1	0	Brc1ccc2c(c1)CC[NH2+]2	Brc1ccc2c(c1)CCN2	mol13184	Brc1ccc2c(c1)CCN2
9.68	Datawarrior	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
9.6800003	OCHEM	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
9.68000030517578	QSARToolbox	1	0	ClC[C@@H]1CC2CC[NH+]1CC2	ClC[C@@H]1CC2CCN1CC2	mol13185	ClCC1CC2CCN1CC2
10.15	Datawarrior	1	0	ClC[C@H]1C[NH+]2CCC1CC2	ClC[C@H]1CN2CCC1CC2	mol13186	ClCC1CN2CCC1CC2
10.1499996185303	QSARToolbox	1	0	ClC[C@H]1C[NH+]2CCC1CC2	ClC[C@H]1CN2CCC1CC2	mol13186	ClCC1CN2CCC1CC2
6.45	Datawarrior	1	0	C[NH+](C[C@H]1CO1)C[C@H]1CO1	CN(C[C@H]1CO1)C[C@H]1CO1	mol13187	CN(CC1CO1)CC1CO1
6.4499998	OCHEM	1	0	C[NH+](C[C@H]1CO1)C[C@H]1CO1	CN(C[C@H]1CO1)C[C@H]1CO1	mol13187	CN(CC1CO1)CC1CO1
9.53	Datawarrior	0	-1	O=C1NC(=O)[C@@H]2CCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCC[C@H]12	mol10209	O=C1NC(=O)[C@@H]2CCC[C@H]12
9.52999973297119	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCC[C@H]12	mol10209	O=C1NC(=O)[C@@H]2CCC[C@H]12
5.88	Datawarrior	1	0	C1C[NH+](C[C@H]2CO2)CCO1	C1CN(C[C@H]2CO2)CCO1	mol13188	C1CN(CC2CO2)CCO1
5.8800001	OCHEM	1	0	C1C[NH+](C[C@H]2CO2)CCO1	C1CN(C[C@H]2CO2)CCO1	mol13188	C1CN(CC2CO2)CCO1
9.6	Datawarrior	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
9.60000038146973	QSARToolbox	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
9.55	AttenGpKa training set	1	0	CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol13189	CC1=CCN2CC[C@@H](O)[C@@H]12
10.92	Datawarrior	1	0	C[C@@H]1CC[NH+]2CC[C@H](O)[C@H]12	C[C@@H]1CCN2CC[C@H](O)[C@H]12	mol13190	C[C@@H]1CCN2CC[C@H](O)[C@H]12
10.85	Datawarrior	1	0	OC[C@@H]1CC2CC[NH+]1CC2	OC[C@@H]1CC2CCN1CC2	mol13191	OCC1CC2CCN1CC2
10.8500003814697	QSARToolbox	1	0	OC[C@@H]1CC2CC[NH+]1CC2	OC[C@@H]1CC2CCN1CC2	mol13191	OCC1CC2CCN1CC2
8.87	Datawarrior	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
8.8699999	OCHEM	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
8.86999988555908	QSARToolbox	1	0	CO[C@H]1CC2CC[NH+]1CC2	CO[C@H]1CC2CCN1CC2	mol13192	COC1CC2CCN1CC2
10.56	Datawarrior	1	0	OC[C@H]1C[NH+]2CCC1CC2	OC[C@H]1CN2CCC1CC2	mol13193	OCC1CN2CCC1CC2
10.5600004196167	QSARToolbox	1	0	OC[C@H]1C[NH+]2CCC1CC2	OC[C@H]1CN2CCC1CC2	mol13193	OCC1CN2CCC1CC2
7.01	Datawarrior	0	-1	Oc1nsc2ccccc12	[O-]c1nsc2ccccc12	mol13194	Oc1nsc2ccccc12
7.0100002	OCHEM	0	-1	Oc1nsc2ccccc12	[O-]c1nsc2ccccc12	mol13194	Oc1nsc2ccccc12
7.01000022888184	QSARToolbox	0	-1	Oc1nsc2ccccc12	[O-]c1nsc2ccccc12	mol13194	Oc1nsc2ccccc12
9.21	Datawarrior	0	-1	Oc1ccc2ncsc2c1,[O-]c1ccc2[nH+]csc2c1	[O-]c1ccc2ncsc2c1	mol13195	Oc1ccc2ncsc2c1
9.21000003814697	QSARToolbox	0	-1	Oc1ccc2ncsc2c1,[O-]c1ccc2[nH+]csc2c1	[O-]c1ccc2ncsc2c1	mol13195	Oc1ccc2ncsc2c1
2.63	Datawarrior	1	0	O=C(O)[C@]12C[NH2+]CC[C@H]1O2	O=C([O-])[C@]12C[NH2+]CC[C@H]1O2,O=C(O)[C@]12CNCC[C@H]1O2	mol13196	O=C(O)[C@]12CNCC[C@H]1O2
9.14	Datawarrior	0	-1	O=C([O-])[C@]12C[NH2+]CC[C@H]1O2,O=C(O)[C@]12CNCC[C@H]1O2	O=C([O-])[C@]12CNCC[C@H]1O2	mol13196	O=C(O)[C@]12CNCC[C@H]1O2
6.95	Datawarrior	0	-1	O=c1[nH]ccc2nnnn12	O=c1[n-]ccc2nnnn12	mol13197	O=c1[nH]ccc2nnnn12
6.9499998	OCHEM	0	-1	O=c1[nH]ccc2nnnn12	O=c1[n-]ccc2nnnn12	mol13197	O=c1[nH]ccc2nnnn12
8.9	Datawarrior	0	-1	Cc1ccc2[nH]nnc2c1	Cc1ccc2[n-]nnc2c1	mol13198	Cc1ccc2[nH]nnc2c1
8.8999996	OCHEM	0	-1	Cc1ccc2[nH]nnc2c1	Cc1ccc2[n-]nnc2c1	mol13198	Cc1ccc2[nH]nnc2c1
4.6	Datawarrior	1	0	Cc1nc2[nH+]cccc2[nH]1,Cc1[nH]c2cccnc2[nH+]1	Cc1nc2ncccc2[nH]1	mol13199	Cc1nc2ncccc2[nH]1
4.5999999	OCHEM	1	0	Cc1nc2[nH+]cccc2[nH]1,Cc1[nH]c2cccnc2[nH+]1	Cc1nc2ncccc2[nH]1	mol13199	Cc1nc2ncccc2[nH]1
4.6100001335144	QSARToolbox	1	0	Cc1nc2[nH+]cccc2[nH]1,Cc1[nH]c2cccnc2[nH+]1	Cc1nc2ncccc2[nH]1	mol13199	Cc1nc2ncccc2[nH]1
7.7	Datawarrior	0	-1	Clc1ccc2[nH]nnc2c1	Clc1ccc2[n-]nnc2c1	mol13200	Clc1ccc2[nH]nnc2c1
7.6999998	OCHEM	0	-1	Clc1ccc2[nH]nnc2c1	Clc1ccc2[n-]nnc2c1	mol13200	Clc1ccc2[nH]nnc2c1
4.6	Datawarrior	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.5999999	OCHEM	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.59999990463257	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
-1.06	AttenGpKa training set	1	0	On1[nH+]nc2ccccc21,On1n[nH+]c2ccccc21	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	mol13201	On1nnc2ccccc21
4.45	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2ccccc21,On1nnc2ccccc21	[O-]n1nnc2ccccc21	mol13201	On1nnc2ccccc21
7.18	Datawarrior	1	0	Nc1nc2cccc[n+]2o1	[NH-]c1nc2cccc[n+]2o1	mol13202	Nc1nc2cccc[n+]2o1
10.49	Datawarrior	0	-1	CC(=O)C(Cc1ccccc1)C(C)=O	[CH2-]C(=O)C(Cc1ccccc1)C(C)=O,CC(=O)[C-](Cc1ccccc1)C(C)=O	mol13203	CC(=O)C(Cc1ccccc1)C(C)=O
4.35	Datawarrior	0	-1	CCOc1ccccc1/C=C\C(=O)O	CCOc1ccccc1/C=C\C(=O)[O-]	mol13204	CCOc1ccccc1/C=C\C(=O)O
4.34999990463257	QSARToolbox	0	-1	CCOc1ccccc1/C=C\C(=O)O	CCOc1ccccc1/C=C\C(=O)[O-]	mol13204	CCOc1ccccc1/C=C\C(=O)O
4.68	Datawarrior	0	-1	CCOc1ccccc1/C=C/C(=O)O	CCOc1ccccc1/C=C/C(=O)[O-]	mol13205	CCOc1ccccc1/C=C/C(=O)O
4.67999982833862	QSARToolbox	0	-1	CCOc1ccccc1/C=C/C(=O)O	CCOc1ccccc1/C=C/C(=O)[O-]	mol13205	CCOc1ccccc1/C=C/C(=O)O
4.25	Datawarrior	0	-1	CCCCOc1cccc(C(=O)O)c1	CCCCOc1cccc(C(=O)[O-])c1	mol2057	CCCCOc1cccc(C(=O)O)c1
3.43	Datawarrior	0	-1	CC[C@H](Oc1ccccc1C)C(=O)O	CC[C@H](Oc1ccccc1C)C(=O)[O-]	mol13206	CCC(Oc1ccccc1C)C(=O)O
3.4300001	OCHEM	0	-1	CC[C@H](Oc1ccccc1C)C(=O)O	CC[C@H](Oc1ccccc1C)C(=O)[O-]	mol13206	CCC(Oc1ccccc1C)C(=O)O
3.4300000667572	QSARToolbox	0	-1	CC[C@H](Oc1ccccc1C)C(=O)O	CC[C@H](Oc1ccccc1C)C(=O)[O-]	mol13206	CCC(Oc1ccccc1C)C(=O)O
1.96	Datawarrior	0	-1	Cc1ccc(/C=C/C(=O)C(=O)O)cc1	Cc1ccc(/C=C/C(=O)C(=O)[O-])cc1	mol13207	Cc1ccc(/C=C/C(=O)C(=O)O)cc1
1.96000003814697	QSARToolbox	0	-1	Cc1ccc(/C=C/C(=O)C(=O)O)cc1	Cc1ccc(/C=C/C(=O)C(=O)[O-])cc1	mol13207	Cc1ccc(/C=C/C(=O)C(=O)O)cc1
1.34	Datawarrior	0	-1	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1	mol13208	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1
1.3400000333786	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1	mol13208	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1
1.37	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	Cc1cc(C)c(C(=O)C(=O)[O-])c(C)c1	mol13208	Cc1cc(C)c(C(=O)C(=O)O)c(C)c1
3.44	Datawarrior	0	-1	Cc1ccc(C(=O)/C=C/C(=O)O)cc1	Cc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol13209	Cc1ccc(C(=O)/C=C/C(=O)O)cc1
3.44000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)/C=C/C(=O)O)cc1	Cc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol13209	Cc1ccc(C(=O)/C=C/C(=O)O)cc1
4.48	Datawarrior	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.53000020980835	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.53	AttenGpKa training set	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.48	Datawarrior	0	-1	CC(C)COc1ccc(C(=O)O)cc1	CC(C)COc1ccc(C(=O)[O-])cc1	mol13211	CC(C)COc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	CC(C)COc1ccc(C(=O)O)cc1	CC(C)COc1ccc(C(=O)[O-])cc1	mol13211	CC(C)COc1ccc(C(=O)O)cc1
8.34	Datawarrior	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.47	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.3400002	OCHEM	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.34000015258789	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.47000026702881	QSARToolbox	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
8.18	AttenGpKa training set	0	-1	CCCCOC(=O)c1ccc(O)cc1	CCCCOC(=O)c1ccc([O-])cc1	mol482	CCCCOC(=O)c1ccc(O)cc1
3.55	Datawarrior	0	-1	CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	CO[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	mol13213	CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O
0.6	Datawarrior	0	-1	O=C(O)c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)O)[o+]1,O=C([O-])c1cc(O)c(O)c(C(=O)O)[o+]1	O=C([O-])c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C([O-])c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c([O-])c(C(=O)O)[o+]1,O=C([O-])c1cc([O-])c(O)c(C(=O)O)[o+]1	mol13215	O=C(O)c1cc(O)c(O)c(C(=O)O)[o+]1
11.1	Datawarrior	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
11.7799997329712	QSARToolbox	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
10.5500001907349	QSARToolbox	2	1	C1CNCC[NH2+]CCCNCC[NH2+]C1,C1CNCC[NH2+]CCC[NH2+]CCNC1,C1CNCCNCCC[NH2+]CC[NH2+]C1	C1CNCCNCCC[NH2+]CCNC1	mol13216	C1CNCCNCCCNCCNC1
-0.83	Datawarrior	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)cc1,Cc1ccc([NH2+]N=C(C#N)C#N)cc1	Cc1ccc(NN=C(C#N)C#N)cc1	mol13217	Cc1ccc(NN=C(C#N)C#N)cc1
6.75	Datawarrior	0	-1	Cc1ccc(NN=C(C#N)C#N)cc1	Cc1ccc([N-]N=C(C#N)C#N)cc1	mol13217	Cc1ccc(NN=C(C#N)C#N)cc1
-0.82999998	OCHEM	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)cc1,Cc1ccc([NH2+]N=C(C#N)C#N)cc1	Cc1ccc(NN=C(C#N)C#N)cc1	mol13217	Cc1ccc(NN=C(C#N)C#N)cc1
-0.84	Datawarrior	1	0	Cc1ccccc1N[NH+]=C(C#N)C#N,Cc1ccccc1[NH2+]N=C(C#N)C#N	Cc1ccccc1NN=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
6.9	Datawarrior	0	-1	Cc1ccccc1NN=C(C#N)C#N	Cc1ccccc1[N-]N=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
6.9000001	OCHEM	0	-1	Cc1ccccc1NN=C(C#N)C#N	Cc1ccccc1[N-]N=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
-0.83999997	OCHEM	1	0	Cc1ccccc1N[NH+]=C(C#N)C#N,Cc1ccccc1[NH2+]N=C(C#N)C#N	Cc1ccccc1NN=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
6.90000009536743	QSARToolbox	0	-1	Cc1ccccc1NN=C(C#N)C#N	Cc1ccccc1[N-]N=C(C#N)C#N	mol13218	Cc1ccccc1NN=C(C#N)C#N
5.84	Datawarrior	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
-0.77	Datawarrior	1	0	N#CC(C#N)=N[NH2+]c1ccccc1Cl,N#CC(C#N)=[NH+]Nc1ccccc1Cl	N#CC(C#N)=NNc1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.8400002	OCHEM	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
-0.76999998	OCHEM	1	0	N#CC(C#N)=N[NH2+]c1ccccc1Cl,N#CC(C#N)=[NH+]Nc1ccccc1Cl	N#CC(C#N)=NNc1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.8299999	OCHEM	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.82999992370606	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
5.84999990463257	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Cl	N#CC(C#N)=N[N-]c1ccccc1Cl	mol13219	N#CC(C#N)=NNc1ccccc1Cl
6.1	Datawarrior	0	-1	N#CC(C#N)=[NH+]Nc1ccccc1[O-],N#CC(C#N)=N[NH2+]c1ccccc1[O-],N#CC(C#N)=NNc1ccccc1O	N#CC(C#N)=NNc1ccccc1[O-],N#CC(C#N)=N[N-]c1ccccc1O	mol13223	N#CC(C#N)=NNc1ccccc1O
6.0999999	OCHEM	0	-1	N#CC(C#N)=[NH+]Nc1ccccc1[O-],N#CC(C#N)=N[NH2+]c1ccccc1[O-],N#CC(C#N)=NNc1ccccc1O	N#CC(C#N)=NNc1ccccc1[O-],N#CC(C#N)=N[N-]c1ccccc1O	mol13223	N#CC(C#N)=NNc1ccccc1O
6.09999990463257	QSARToolbox	0	-1	N#CC(C#N)=[NH+]Nc1ccccc1[O-],N#CC(C#N)=N[NH2+]c1ccccc1[O-],N#CC(C#N)=NNc1ccccc1O	N#CC(C#N)=NNc1ccccc1[O-],N#CC(C#N)=N[N-]c1ccccc1O	mol13223	N#CC(C#N)=NNc1ccccc1O
6.45	Datawarrior	0	-1	N#CC(C#N)=[NH+]Nc1cccc([O-])c1,N#CC(C#N)=N[NH2+]c1cccc([O-])c1,N#CC(C#N)=NNc1cccc(O)c1	N#CC(C#N)=N[N-]c1cccc(O)c1,N#CC(C#N)=NNc1cccc([O-])c1	mol13224	N#CC(C#N)=NNc1cccc(O)c1
6.4499998	OCHEM	0	-1	N#CC(C#N)=[NH+]Nc1cccc([O-])c1,N#CC(C#N)=N[NH2+]c1cccc([O-])c1,N#CC(C#N)=NNc1cccc(O)c1	N#CC(C#N)=N[N-]c1cccc(O)c1,N#CC(C#N)=NNc1cccc([O-])c1	mol13224	N#CC(C#N)=NNc1cccc(O)c1
6.44999980926514	QSARToolbox	0	-1	N#CC(C#N)=[NH+]Nc1cccc([O-])c1,N#CC(C#N)=N[NH2+]c1cccc([O-])c1,N#CC(C#N)=NNc1cccc(O)c1	N#CC(C#N)=N[N-]c1cccc(O)c1,N#CC(C#N)=NNc1cccc([O-])c1	mol13224	N#CC(C#N)=NNc1cccc(O)c1
9.4	Datawarrior	0	-1	""	""	mol13225	CC/N=C(\N=[N+]=[N-])c1ccccc1O
9.39999961853027	QSARToolbox	0	-1	""	""	mol13225	CC/N=C(\N=[N+]=[N-])c1ccccc1O
7.3	Datawarrior	0	-1	CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C	CC(=O)/N=c1\sc(S([NH-])(=O)=O)nn1C	mol13226	CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
7.4	Datawarrior	0	-1	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1	CC(=O)N(C)c1nnc(S([NH-])(=O)=O)s1	mol13227	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1
7.4000001	OCHEM	0	-1	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1	CC(=O)N(C)c1nnc(S([NH-])(=O)=O)s1	mol13227	CC(=O)N(C)c1nnc(S(N)(=O)=O)s1
9.6	Datawarrior	1	0	C1CCC[NH2+]CCCCCCNCC1	C1CCCNCCCCCCNCC1	mol13228	C1CCCNCCCCCCNCC1
9.6000004	OCHEM	1	0	C1CCC[NH2+]CCCCCCNCC1	C1CCCNCCCCCCNCC1	mol13228	C1CCCNCCCCCCNCC1
9.60000038146973	QSARToolbox	1	0	C1CCC[NH2+]CCCCCCNCC1	C1CCCNCCCCCCNCC1	mol13228	C1CCCNCCCCCCNCC1
3.6	Datawarrior	0	-1	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	mol13229	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
7.92	Datawarrior	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
7.9200001	OCHEM	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
7.94000005722046	QSARToolbox	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
8.01	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1	CN([O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol13232	CN(O)C(=O)c1ccc([N+](=O)[O-])cc1
9.7	Datawarrior	0	-1	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1	CC(=O)c1cc(C(=O)C(C)(C)C)[n-]n1	mol13233	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1
9.6999998	OCHEM	0	-1	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1	CC(=O)c1cc(C(=O)C(C)(C)C)[n-]n1	mol13233	CC(=O)c1cc(C(=O)C(C)(C)C)[nH]n1
7.32	Datawarrior	0	-1	CN(C)C(=O)/C=C(\O)c1ccncc1,CN(C)C(=O)/C=C(\[O-])c1cc[nH+]cc1	CN(C)C(=O)/C=C(\[O-])c1ccncc1	mol13234	CN(C)C(=O)/C=C(\O)c1ccncc1
7.75	Datawarrior	0	-1	CN(C)C(=O)CC(=O)c1ccncc1	CN(C)C(=O)[CH-]C(=O)c1ccncc1	mol13235	CN(C)C(=O)CC(=O)c1ccncc1
5.44	Datawarrior	1	0	C#CC[NH+]1CCN(C(=O)OCC)CC1	C#CCN1CCN(C(=O)OCC)CC1	mol3966	C#CCN1CCN(C(=O)OCC)CC1
5.4400001	OCHEM	1	0	C#CC[NH+]1CCN(C(=O)OCC)CC1	C#CCN1CCN(C(=O)OCC)CC1	mol3966	C#CCN1CCN(C(=O)OCC)CC1
11.41	Datawarrior	-1	-2	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1[O-]	CCC[C@@H](C)[c-]1c(O)nc(=S)[n-]c1=O,CCC[C@@H](C)[c-]1c([O-])nc(=S)[nH]c1=O,CCC[C@@H](C)[C@@H]1C(=O)[N-]C(=S)N=C1[O-]	mol13236	CCCC(C)C1C(=O)NC(=S)N=C1O
2.47000002861023	QSARToolbox	0	-1	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1O	CCC[C@@H](C)[C@@H]1C(=O)NC(=S)N=C1[O-]	mol13236	CCCC(C)C1C(=O)NC(=S)N=C1O
8.87	Datawarrior	1	0	CCOc1cccc(/[NH+]=C/N(C)C)c1	CCOc1cccc(/N=C/N(C)C)c1	mol13237	CCOc1cccc(/N=C/N(C)C)c1
7.99	Datawarrior	1	0	C[NH2+]CC(=O)Nc1c(C)cccc1C	CNCC(=O)Nc1c(C)cccc1C	mol13238	CNCC(=O)Nc1c(C)cccc1C
7.9899998	OCHEM	1	0	C[NH2+]CC(=O)Nc1c(C)cccc1C	CNCC(=O)Nc1c(C)cccc1C	mol13238	CNCC(=O)Nc1c(C)cccc1C
9.24	Datawarrior	1	0	CCOc1ccc(/[NH+]=C/N(C)C)cc1	CCOc1ccc(/N=C/N(C)C)cc1	mol13239	CCOc1ccc(/N=C/N(C)C)cc1
10.52	Datawarrior	1	0	CC1(C)CC([NH2+]CCO)CC(C)(C)N1,CC1(C)CC(NCCO)CC(C)(C)[NH2+]1	CC1(C)CC(NCCO)CC(C)(C)N1	mol13240	CC1(C)CC(NCCO)CC(C)(C)N1
7.42	Datawarrior	2	1	CC1(C)CC([NH2+]CCO)CC(C)(C)[NH2+]1	CC1(C)CC([NH2+]CCO)CC(C)(C)N1,CC1(C)CC(NCCO)CC(C)(C)[NH2+]1	mol13240	CC1(C)CC(NCCO)CC(C)(C)N1
7.42000007629395	QSARToolbox	2	1	CC1(C)CC([NH2+]CCO)CC(C)(C)[NH2+]1	CC1(C)CC([NH2+]CCO)CC(C)(C)N1,CC1(C)CC(NCCO)CC(C)(C)[NH2+]1	mol13240	CC1(C)CC(NCCO)CC(C)(C)N1
7.55	Datawarrior	1	0	CCCSC(=O)CCCc1c[nH]c[nH+]1	CCCSC(=O)CCCc1c[nH]cn1	mol13241	CCCSC(=O)CCCc1c[nH]cn1
7.5500002	OCHEM	1	0	CCCSC(=O)CCCc1c[nH]c[nH+]1	CCCSC(=O)CCCc1c[nH]cn1	mol13241	CCCSC(=O)CCCc1c[nH]cn1
7.55000019073486	QSARToolbox	1	0	CCCSC(=O)CCCc1c[nH]c[nH+]1	CCCSC(=O)CCCc1c[nH]cn1	mol13241	CCCSC(=O)CCCc1c[nH]cn1
6.18	Datawarrior	1	0	COC(=O)C(C)(C)c1c[nH]c(CO)[nH+]1	COC(=O)C(C)(C)c1c[nH]c(CO)n1	mol13242	COC(=O)C(C)(C)c1c[nH]c(CO)n1
6.1799998	OCHEM	1	0	COC(=O)C(C)(C)c1c[nH]c(CO)[nH+]1	COC(=O)C(C)(C)c1c[nH]c(CO)n1	mol13242	COC(=O)C(C)(C)c1c[nH]c(CO)n1
6.17999982833862	QSARToolbox	1	0	COC(=O)C(C)(C)c1c[nH]c(CO)[nH+]1	COC(=O)C(C)(C)c1c[nH]c(CO)n1	mol13242	COC(=O)C(C)(C)c1c[nH]c(CO)n1
10.16	Datawarrior	0	-1	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1	O=[N+]([O-])c1cccc(/C=C/C=N/[O-])c1	mol13243	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1
4.35	Datawarrior	1	0	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1[O-]	mol13244	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O
4.3499999	OCHEM	1	0	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1[O-]	mol13244	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O
4.34999990463257	QSARToolbox	1	0	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1[O-]	mol13244	C[N+](C)(C)c1cc([N+](=O)[O-])ccc1O
9.93	Datawarrior	0	-1	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-],CN(C)Cc1cc([N+](=O)[O-])ccc1O	CN(C)Cc1cc([N+](=O)[O-])ccc1[O-]	mol13245	CN(C)Cc1cc([N+](=O)[O-])ccc1O
5.75	Datawarrior	1	0	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1O	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-],CN(C)Cc1cc([N+](=O)[O-])ccc1O	mol13245	CN(C)Cc1cc([N+](=O)[O-])ccc1O
9.9300003	OCHEM	0	-1	C[NH+](C)Cc1cc([N+](=O)[O-])ccc1[O-],CN(C)Cc1cc([N+](=O)[O-])ccc1O	CN(C)Cc1cc([N+](=O)[O-])ccc1[O-]	mol13245	CN(C)Cc1cc([N+](=O)[O-])ccc1O
10.02	Datawarrior	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
10.0200004577637	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
10.4	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
9.86	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
5.35	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.58	Datawarrior	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.76	OCHEM	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.26	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.3499999	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.25	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.78	Baltruschat ChEMBL	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.38	Baltruschat ChEMBL	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
5.39	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
1.78	AttenGpKa training set	1	0	CC(=O)NS(=O)(=O)c1ccc([NH3+])cc1	CC(=O)NS(=O)(=O)c1ccc(N)cc1	mol611	CC(=O)NS(=O)(=O)c1ccc(N)cc1
10.08	Datawarrior	1	0	CCCCC[NH2+]Cc1ccc(C)cc1	CCCCCNCc1ccc(C)cc1	mol13246	CCCCCNCc1ccc(C)cc1
5.09	Datawarrior	1	0	CCCCCCC[NH2+]c1ccccc1	CCCCCCCNc1ccccc1	mol13247	CCCCCCCNc1ccccc1
5.0900002	OCHEM	1	0	CCCCCCC[NH2+]c1ccccc1	CCCCCCCNc1ccccc1	mol13247	CCCCCCCNc1ccccc1
5.09000015258789	QSARToolbox	1	0	CCCCCCC[NH2+]c1ccccc1	CCCCCCCNc1ccccc1	mol13247	CCCCCCCNc1ccccc1
4.95	Datawarrior	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.02	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
4.9499998	OCHEM	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.19999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
4.94999980926514	QSARToolbox	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
5.01	AttenGpKa training set	1	0	CC(C)(C)c1cccc(C(C)(C)C)[nH+]1	CC(C)(C)c1cccc(C(C)(C)C)n1	mol6414	CC(C)(C)c1cccc(C(C)(C)C)n1
8.28	Datawarrior	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
8.2799997	OCHEM	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
9.11999988555908	QSARToolbox	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
8.27999973297119	QSARToolbox	1	0	CCCCCCCC[NH+]1CCCCC1	CCCCCCCCN1CCCCC1	mol13248	CCCCCCCCN1CCCCC1
6.7	Datawarrior	1	0	CC(C)(C)c1cc[nH+]c(C(C)(C)C)c1	CC(C)(C)c1ccnc(C(C)(C)C)c1	mol13249	CC(C)(C)c1ccnc(C(C)(C)C)c1
6.6999998	OCHEM	1	0	CC(C)(C)c1cc[nH+]c(C(C)(C)C)c1	CC(C)(C)c1ccnc(C(C)(C)C)c1	mol13249	CC(C)(C)c1ccnc(C(C)(C)C)c1
6.69999980926514	QSARToolbox	1	0	CC(C)(C)c1cc[nH+]c(C(C)(C)C)c1	CC(C)(C)c1ccnc(C(C)(C)C)c1	mol13249	CC(C)(C)c1ccnc(C(C)(C)C)c1
8.11	Datawarrior	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
8.1099997	OCHEM	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
5.8899998664856	QSARToolbox	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
8.5	Datawarrior	1	0	CCCCCSC(=[NH2+])c1ccccc1	CCCCCSC(=N)c1ccccc1	mol13251	CCCCCSC(=N)c1ccccc1
8.43	Datawarrior	1	0	CC(C)CCSC(=[NH2+])c1ccccc1	CC(C)CCSC(=N)c1ccccc1	mol13252	CC(C)CCSC(=N)c1ccccc1
8.4300003	OCHEM	1	0	CC(C)CCSC(=[NH2+])c1ccccc1	CC(C)CCSC(=N)c1ccccc1	mol13252	CC(C)CCSC(=N)c1ccccc1
8.43000030517578	QSARToolbox	1	0	CC(C)CCSC(=[NH2+])c1ccccc1	CC(C)CCSC(=N)c1ccccc1	mol13252	CC(C)CCSC(=N)c1ccccc1
3.9	Datawarrior	0	-1	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1	O=C([O-])c1cccc(/C=C/[N+](=O)[O-])c1	mol13253	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1	O=C([O-])c1cccc(/C=C/[N+](=O)[O-])c1	mol13253	O=C(O)c1cccc(/C=C/[N+](=O)[O-])c1
3.94	Datawarrior	0	-1	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1	O=C([O-])c1ccc(/C=C/[N+](=O)[O-])cc1	mol13254	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1	O=C([O-])c1ccc(/C=C/[N+](=O)[O-])cc1	mol13254	O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
3.63	Datawarrior	0	-1	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1	mol13255	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1
3.61	AttenGpKa training set	0	-1	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C\c1cccc([N+](=O)[O-])c1	mol13255	O=C(O)/C=C\c1cccc([N+](=O)[O-])c1
4.08	Datawarrior	0	-1	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1	mol13256	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
4.12	OCHEM	0	-1	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1	mol13256	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1	O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1	mol13256	O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
11.4	Datawarrior	-1	-2	O=C([O-])CNS(=O)(=O)c1ccccc1,O=C(O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])C[N-]S(=O)(=O)c1ccccc1	mol13257	O=C(O)CNS(=O)(=O)c1ccccc1
11.3999996185303	QSARToolbox	-1	-2	O=C([O-])CNS(=O)(=O)c1ccccc1,O=C(O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])C[N-]S(=O)(=O)c1ccccc1	mol13257	O=C(O)CNS(=O)(=O)c1ccccc1
3.45	AttenGpKa training set	0	-1	O=C(O)CNS(=O)(=O)c1ccccc1,O=C([O-])C[NH2+]S(=O)(=O)c1ccccc1	O=C([O-])CNS(=O)(=O)c1ccccc1,O=C(O)C[N-]S(=O)(=O)c1ccccc1	mol13257	O=C(O)CNS(=O)(=O)c1ccccc1
4.4	Datawarrior	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
4.4000001	OCHEM	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	N#C[C@@H](CCC(=O)O)c1ccccc1	N#C[C@@H](CCC(=O)[O-])c1ccccc1	mol13258	N#CC(CCC(=O)O)c1ccccc1
3.7	Datawarrior	0	-1	C[C@@H](C(=O)O)[C@@H](C#N)c1ccccc1	C[C@@H](C(=O)[O-])[C@@H](C#N)c1ccccc1	mol13259	CC(C(=O)O)C(C#N)c1ccccc1
3.70000004768372	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C#N)c1ccccc1	C[C@@H](C(=O)[O-])[C@@H](C#N)c1ccccc1	mol13259	CC(C(=O)O)C(C#N)c1ccccc1
3.99	Datawarrior	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1
3.99000000953674	QSARToolbox	0	-1	C[C@](C#N)(CC(=O)O)c1ccccc1	C[C@](C#N)(CC(=O)[O-])c1ccccc1	mol13260	CC(C#N)(CC(=O)O)c1ccccc1
7.07	Datawarrior	1	0	CC[C@@H](C)C(=O)CC[NH+]1CCOCC1	CC[C@@H](C)C(=O)CCN1CCOCC1	mol13261	CCC(C)C(=O)CCN1CCOCC1
7.0700002	OCHEM	1	0	CC[C@@H](C)C(=O)CC[NH+]1CCOCC1	CC[C@@H](C)C(=O)CCN1CCOCC1	mol13261	CCC(C)C(=O)CCN1CCOCC1
10.0	Datawarrior	0	-1	CC(=O)CC(=O)Nc1cccc(C)c1	CC(=O)[CH-]C(=O)Nc1cccc(C)c1,[CH2-]C(=O)CC(=O)Nc1cccc(C)c1,CC(=O)CC(=O)[N-]c1cccc(C)c1	mol13262	CC(=O)CC(=O)Nc1cccc(C)c1
10.15	Datawarrior	0	-1	CC(=O)CC(=O)Nc1ccc(C)cc1	CC(=O)CC(=O)[N-]c1ccc(C)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(C)cc1,CC(=O)[CH-]C(=O)Nc1ccc(C)cc1	mol13263	CC(=O)CC(=O)Nc1ccc(C)cc1
10.55	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc(C)cc1	CC(=O)CC(=O)[N-]c1ccc(C)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(C)cc1,CC(=O)[CH-]C(=O)Nc1ccc(C)cc1	mol13263	CC(=O)CC(=O)Nc1ccc(C)cc1
10.1	Datawarrior	0	-1	CC(C)(C)N(O)C(=O)c1ccccc1	CC(C)(C)N([O-])C(=O)c1ccccc1	mol13264	CC(C)(C)N(O)C(=O)c1ccccc1
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)N(O)C(=O)c1ccccc1	CC(C)(C)N([O-])C(=O)c1ccccc1	mol13264	CC(C)(C)N(O)C(=O)c1ccccc1
5.32	Datawarrior	1	0	CCOC(=O)CCCc1cccc[nH+]1	CCOC(=O)CCCc1ccccn1	mol13265	CCOC(=O)CCCc1ccccn1
5.3200002	OCHEM	1	0	CCOC(=O)CCCc1cccc[nH+]1	CCOC(=O)CCCc1ccccn1	mol13265	CCOC(=O)CCCc1ccccn1
5.32000017166138	QSARToolbox	1	0	CCOC(=O)CCCc1cccc[nH+]1	CCOC(=O)CCCc1ccccn1	mol13265	CCOC(=O)CCCc1ccccn1
4.99	Datawarrior	1	0	CCOCC[NH2+]c1ccc(OC)cc1	CCOCCNc1ccc(OC)cc1	mol13266	CCOCCNc1ccc(OC)cc1
4.9899998	OCHEM	1	0	CCOCC[NH2+]c1ccc(OC)cc1	CCOCCNc1ccc(OC)cc1	mol13266	CCOCCNc1ccc(OC)cc1
4.98999977111816	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(OC)cc1	CCOCCNc1ccc(OC)cc1	mol13266	CCOCCNc1ccc(OC)cc1
3.67	Datawarrior	1	0	CCOCC[NH2+]c1cccc(OC)c1	CCOCCNc1cccc(OC)c1	mol13267	CCOCCNc1cccc(OC)c1
3.6700001	OCHEM	1	0	CCOCC[NH2+]c1cccc(OC)c1	CCOCCNc1cccc(OC)c1	mol13267	CCOCCNc1cccc(OC)c1
3.67000007629395	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(OC)c1	CCOCCNc1cccc(OC)c1	mol13267	CCOCCNc1cccc(OC)c1
9.58	Datawarrior	1	0	CCOC(=O)c1ccc(CC[NH3+])cc1	CCOC(=O)c1ccc(CCN)cc1	mol13268	CCOC(=O)c1ccc(CCN)cc1
9.5799999	OCHEM	1	0	CCOC(=O)c1ccc(CC[NH3+])cc1	CCOC(=O)c1ccc(CCN)cc1	mol13268	CCOC(=O)c1ccc(CCN)cc1
9.57999992370606	QSARToolbox	1	0	CCOC(=O)c1ccc(CC[NH3+])cc1	CCOC(=O)c1ccc(CCN)cc1	mol13268	CCOC(=O)c1ccc(CCN)cc1
3.92	Datawarrior	0	-1	N#CCC[C@@H](C(=O)O)c1ccccc1	N#CCC[C@@H](C(=O)[O-])c1ccccc1	mol13269	N#CCCC(C(=O)O)c1ccccc1
3.9200001	OCHEM	0	-1	N#CCC[C@@H](C(=O)O)c1ccccc1	N#CCC[C@@H](C(=O)[O-])c1ccccc1	mol13269	N#CCCC(C(=O)O)c1ccccc1
3.92000007629395	QSARToolbox	0	-1	N#CCC[C@@H](C(=O)O)c1ccccc1	N#CCC[C@@H](C(=O)[O-])c1ccccc1	mol13269	N#CCCC(C(=O)O)c1ccccc1
3.91	Datawarrior	0	-1	N#C[C@@H](CC(=O)O)Cc1ccccc1	N#C[C@@H](CC(=O)[O-])Cc1ccccc1	mol13270	N#CC(CC(=O)O)Cc1ccccc1
3.9100001	OCHEM	0	-1	N#C[C@@H](CC(=O)O)Cc1ccccc1	N#C[C@@H](CC(=O)[O-])Cc1ccccc1	mol13270	N#CC(CC(=O)O)Cc1ccccc1
3.91000008583069	QSARToolbox	0	-1	N#C[C@@H](CC(=O)O)Cc1ccccc1	N#C[C@@H](CC(=O)[O-])Cc1ccccc1	mol13270	N#CC(CC(=O)O)Cc1ccccc1
8.32	Datawarrior	1	0	CCOC(=O)C[C@H]([NH3+])c1ccccc1	CCOC(=O)C[C@H](N)c1ccccc1	mol13271	CCOC(=O)CC(N)c1ccccc1
8.3199997	OCHEM	1	0	CCOC(=O)C[C@H]([NH3+])c1ccccc1	CCOC(=O)C[C@H](N)c1ccccc1	mol13271	CCOC(=O)CC(N)c1ccccc1
5.67999982833862	QSARToolbox	1	0	CCOC(=O)C[C@H]([NH3+])c1ccccc1	CCOC(=O)C[C@H](N)c1ccccc1	mol13271	CCOC(=O)CC(N)c1ccccc1
2.29	Datawarrior	0	-1	C[C@](C#N)(Cc1ccccc1)C(=O)O	C[C@](C#N)(Cc1ccccc1)C(=O)[O-]	mol13272	CC(C#N)(Cc1ccccc1)C(=O)O
2.28999996185303	QSARToolbox	0	-1	C[C@](C#N)(Cc1ccccc1)C(=O)O	C[C@](C#N)(Cc1ccccc1)C(=O)[O-]	mol13272	CC(C#N)(Cc1ccccc1)C(=O)O
10.47	Datawarrior	0	-1	O=C([O-])CCCCC[NH+]1CCCCC1,O=C(O)CCCCCN1CCCCC1	O=C([O-])CCCCCN1CCCCC1	mol13273	O=C(O)CCCCCN1CCCCC1
10.4709997177124	QSARToolbox	0	-1	O=C([O-])CCCCC[NH+]1CCCCC1,O=C(O)CCCCCN1CCCCC1	O=C([O-])CCCCCN1CCCCC1	mol13273	O=C(O)CCCCCN1CCCCC1
4.4	Datawarrior	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
4.4000001	OCHEM	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
4.40000009536743	QSARToolbox	0	-1	CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-],CC(C)[C@@H](Nc1ccccc1)C(=O)O	CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	mol13274	CC(C)C(Nc1ccccc1)C(=O)O
10.0	Datawarrior	0	-1	CC(=O)c1ccc([O-])c(C[NH+](C)C)c1,CC(=O)c1ccc(O)c(CN(C)C)c1	CC(=O)c1ccc([O-])c(CN(C)C)c1	mol13275	CC(=O)c1ccc(O)c(CN(C)C)c1
9.62	AttenGpKa training set	1	0	CC(=O)c1ccc(O)c(C[NH+](C)C)c1	CC(=O)c1ccc([O-])c(C[NH+](C)C)c1,CC(=O)c1ccc(O)c(CN(C)C)c1	mol13275	CC(=O)c1ccc(O)c(CN(C)C)c1
4.33	Datawarrior	1	0	C[N+]1(CCCCC(=O)O)CCCCC1	C[N+]1(CCCCC(=O)[O-])CCCCC1	mol13276	C[N+]1(CCCCC(=O)O)CCCCC1
4.3299999	OCHEM	1	0	C[N+]1(CCCCC(=O)O)CCCCC1	C[N+]1(CCCCC(=O)[O-])CCCCC1	mol13276	C[N+]1(CCCCC(=O)O)CCCCC1
4.85	Datawarrior	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
4.8499999	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
5.5	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
4.44999980926514	QSARToolbox	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
4.45	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccccc1)C(F)(F)F	mol13277	O=S(=O)(Nc1ccccc1)C(F)(F)F
8.98	Datawarrior	0	-1	NS(=O)(=O)c1cccc(C(F)(F)F)c1	[NH-]S(=O)(=O)c1cccc(C(F)(F)F)c1	mol13278	NS(=O)(=O)c1cccc(C(F)(F)F)c1
8.9799995	OCHEM	0	-1	NS(=O)(=O)c1cccc(C(F)(F)F)c1	[NH-]S(=O)(=O)c1cccc(C(F)(F)F)c1	mol13278	NS(=O)(=O)c1cccc(C(F)(F)F)c1
8.97999954223633	QSARToolbox	0	-1	NS(=O)(=O)c1cccc(C(F)(F)F)c1	[NH-]S(=O)(=O)c1cccc(C(F)(F)F)c1	mol13278	NS(=O)(=O)c1cccc(C(F)(F)F)c1
7.46	Datawarrior	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
7.46000003814697	QSARToolbox	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
9.01000022888184	QSARToolbox	0	-1	CCOC(=S)NC(=O)c1ccccc1	CCOC(=S)[N-]C(=O)c1ccccc1	mol13279	CCOC(=S)NC(=O)c1ccccc1
10.84	Datawarrior	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.94	Datawarrior	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.9399996	OCHEM	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
10.289999961853	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
11.210000038147	QSARToolbox	0	-1	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	CCN(CC)Cc1cc(C)ccc1[O-]	mol13280	CCN(CC)Cc1cc(C)ccc1O
9.5	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.58	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.65	Datawarrior	1	0	CCCCC[NH2+]Cc1ccccc1O	CCCCCNCc1ccccc1O,CCCCC[NH2+]Cc1ccccc1[O-]	mol13281	CCCCCNCc1ccccc1O
8.6499996	OCHEM	1	0	CCCCC[NH2+]Cc1ccccc1O	CCCCCNCc1ccccc1O,CCCCC[NH2+]Cc1ccccc1[O-]	mol13281	CCCCCNCc1ccccc1O
8.65	Datawarrior	1	0	CC[NH+](CC)Cc1c(C)cccc1O	CC[NH+](CC)Cc1c(C)cccc1[O-],CCN(CC)Cc1c(C)cccc1O	mol13283	CCN(CC)Cc1c(C)cccc1O
8.6499996	OCHEM	1	0	CC[NH+](CC)Cc1c(C)cccc1O	CC[NH+](CC)Cc1c(C)cccc1[O-],CCN(CC)Cc1c(C)cccc1O	mol13283	CCN(CC)Cc1c(C)cccc1O
8.19	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.91	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.02	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.8999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.9399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
7.86999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
8.65	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.2	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1OC	CCN(CC)Cc1ccccc1OC	mol13285	CCN(CC)Cc1ccccc1OC
10.1999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1OC	CCN(CC)Cc1ccccc1OC	mol13285	CCN(CC)Cc1ccccc1OC
7.56	Datawarrior	0	-1	CC(=O)CC(=S)Nc1cccc(C)c1	[CH2-]C(=O)CC(=S)Nc1cccc(C)c1,CC(=O)CC(=S)[N-]c1cccc(C)c1,CC(=O)[CH-]C(=S)Nc1cccc(C)c1	mol13286	CC(=O)CC(=S)Nc1cccc(C)c1
7.5599999	OCHEM	0	-1	CC(=O)CC(=S)Nc1cccc(C)c1	[CH2-]C(=O)CC(=S)Nc1cccc(C)c1,CC(=O)CC(=S)[N-]c1cccc(C)c1,CC(=O)[CH-]C(=S)Nc1cccc(C)c1	mol13286	CC(=O)CC(=S)Nc1cccc(C)c1
7.65	Datawarrior	0	-1	CC(=O)CC(=S)Nc1ccc(C)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(C)cc1,CC(=O)[CH-]C(=S)Nc1ccc(C)cc1,CC(=O)CC(=S)[N-]c1ccc(C)cc1	mol13287	CC(=O)CC(=S)Nc1ccc(C)cc1
7.6500001	OCHEM	0	-1	CC(=O)CC(=S)Nc1ccc(C)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(C)cc1,CC(=O)[CH-]C(=S)Nc1ccc(C)cc1,CC(=O)CC(=S)[N-]c1ccc(C)cc1	mol13287	CC(=O)CC(=S)Nc1ccc(C)cc1
8.72999954223633	QSARToolbox	0	-1	CC(=O)CC(=S)Nc1ccc(C)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(C)cc1,CC(=O)[CH-]C(=S)Nc1ccc(C)cc1,CC(=O)CC(=S)[N-]c1ccc(C)cc1	mol13287	CC(=O)CC(=S)Nc1ccc(C)cc1
4.73	Datawarrior	1	0	CCNC(=[OH+])/C=C(/[70SH])c1ccccc1	CCNC(=O)/C=C(/[70SH])c1ccccc1	mol13288	CCNC(=O)/C=C(/[70SH])c1ccccc1
10.84	Datawarrior	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.23	Datawarrior	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.2299995	OCHEM	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.25	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
10.539999961853	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
11.0699996948242	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.0	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
11.19	Datawarrior	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
8.11	Datawarrior	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
8.1099997	OCHEM	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
9.92000007629395	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.75	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.1700000762939	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.7399997711182	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.76999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
10.67	Datawarrior	0	-1	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	CCN(CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.7	Datawarrior	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.6999998	OCHEM	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
9.77999973297119	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
10.7200002670288	QSARToolbox	0	-1	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	CCN(CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
8.28999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.35	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.26	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(F)c1O	CC[NH+](CC)Cc1cccc(F)c1[O-],CCN(CC)Cc1cccc(F)c1O	mol13292	CCN(CC)Cc1cccc(F)c1O
7.2600002	OCHEM	1	0	CC[NH+](CC)Cc1cccc(F)c1O	CC[NH+](CC)Cc1cccc(F)c1[O-],CCN(CC)Cc1cccc(F)c1O	mol13292	CCN(CC)Cc1cccc(F)c1O
7.26000022888184	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(F)c1O	CC[NH+](CC)Cc1cccc(F)c1[O-],CCN(CC)Cc1cccc(F)c1O	mol13292	CCN(CC)Cc1cccc(F)c1O
7.5	Datawarrior	1	0	CC[NH+](CC)Cc1c(O)cccc1Cl	CCN(CC)Cc1c(O)cccc1Cl,CC[NH+](CC)Cc1c([O-])cccc1Cl	mol13293	CCN(CC)Cc1c(O)cccc1Cl
3.5	Datawarrior	0	-1	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)[O-]	mol13294	CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O
2.99	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H](O)c1ccc([N+](=O)[O-])cc1	mol13295	O=C(O)C(O)c1ccc([N+](=O)[O-])cc1
2.99000000953674	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H](O)c1ccc([N+](=O)[O-])cc1	mol13295	O=C(O)C(O)c1ccc([N+](=O)[O-])cc1
3.03	Datawarrior	0	-1	O=C(O)[C@H](O)c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H](O)c1cccc([N+](=O)[O-])c1	mol13296	O=C(O)C(O)c1cccc([N+](=O)[O-])c1
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@H](O)c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H](O)c1cccc([N+](=O)[O-])c1	mol13296	O=C(O)C(O)c1cccc([N+](=O)[O-])c1
3.15	Datawarrior	0	-1	O=C(O)[C@@H](O)c1ccccc1[N+](=O)[O-]	O=C([O-])[C@@H](O)c1ccccc1[N+](=O)[O-]	mol13297	O=C(O)C(O)c1ccccc1[N+](=O)[O-]
3.1500001	OCHEM	0	-1	O=C(O)[C@@H](O)c1ccccc1[N+](=O)[O-]	O=C([O-])[C@@H](O)c1ccccc1[N+](=O)[O-]	mol13297	O=C(O)C(O)c1ccccc1[N+](=O)[O-]
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1ccccc1[N+](=O)[O-]	O=C([O-])[C@@H](O)c1ccccc1[N+](=O)[O-]	mol13297	O=C(O)C(O)c1ccccc1[N+](=O)[O-]
2.9	Datawarrior	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
2.9000001	OCHEM	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
2.90000009536743	QSARToolbox	0	-1	O=C(O)COc1ccccc1[N+](=O)[O-]	O=C([O-])COc1ccccc1[N+](=O)[O-]	mol13298	O=C(O)COc1ccccc1[N+](=O)[O-]
3.14	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1CO	O=C([O-])c1cc([N+](=O)[O-])ccc1CO	mol13299	O=C(O)c1cc([N+](=O)[O-])ccc1CO
3.1400001	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1CO	O=C([O-])c1cc([N+](=O)[O-])ccc1CO	mol13299	O=C(O)c1cc([N+](=O)[O-])ccc1CO
3.14000010490417	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1CO	O=C([O-])c1cc([N+](=O)[O-])ccc1CO	mol13299	O=C(O)c1cc([N+](=O)[O-])ccc1CO
1.42	Datawarrior	0	-1	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
10.0	Datawarrior	-2	-3	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1,NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
6.38	Datawarrior	-1	-2	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	[NH-]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1,NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
1.41999995708466	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1	NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1,[NH-]S(=O)(=O)c1ccc(P(=O)(O)O)cc1,[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1	mol13300	NS(=O)(=O)c1ccc(P(=O)(O)O)cc1
12.42	Datawarrior	-3	-4	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-]	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
5.06	Datawarrior	0	-1	[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)(O)O,[NH3+][C@@H](c1cccc(O)c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)(O)O,N[C@@H](c1cccc(O)c1O)P(=O)(O)O	N[C@@H](c1cccc(O)c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc(O)c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)([O-])O,N[C@@H](c1cccc(O)c1[O-])P(=O)(O)O,N[C@@H](c1cccc([O-])c1O)P(=O)(O)O,[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)(O)O	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
9.44	Datawarrior	-2	-3	N[C@@H](c1cccc([O-])c1[O-])P(=O)(O)O,[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
5.0599999	OCHEM	0	-1	[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)(O)O,[NH3+][C@@H](c1cccc(O)c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)(O)O,N[C@@H](c1cccc(O)c1O)P(=O)(O)O	N[C@@H](c1cccc(O)c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc(O)c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)([O-])O,N[C@@H](c1cccc(O)c1[O-])P(=O)(O)O,N[C@@H](c1cccc([O-])c1O)P(=O)(O)O,[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)(O)O	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
9.4399995803833	QSARToolbox	-2	-3	N[C@@H](c1cccc([O-])c1[O-])P(=O)(O)O,[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])O,[NH3+][C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	N[C@@H](c1cccc([O-])c1[O-])P(=O)([O-])O,N[C@@H](c1cccc([O-])c1O)P(=O)([O-])[O-],[NH3+][C@@H](c1cccc([O-])c1[O-])P(=O)([O-])[O-],N[C@@H](c1cccc(O)c1[O-])P(=O)([O-])[O-]	mol13301	NC(c1cccc(O)c1O)P(=O)(O)O
6.91	Datawarrior	0	-1	O=S(=O)(O)C[C@@H](O)CN1CCOCC1,O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	mol13302	O=S(=O)(O)CC(O)CN1CCOCC1
6.9099998	OCHEM	0	-1	O=S(=O)(O)C[C@@H](O)CN1CCOCC1,O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	mol13302	O=S(=O)(O)CC(O)CN1CCOCC1
6.87	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@@H](O)CN1CCOCC1,O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	mol13302	O=S(=O)(O)CC(O)CN1CCOCC1
5.9	Datawarrior	0	-1	O=CNOC(=O)/C=C/c1ccccc1	O=C[N-]OC(=O)/C=C/c1ccccc1	mol13303	O=CNOC(=O)/C=C/c1ccccc1
5.90000009536743	QSARToolbox	0	-1	O=CNOC(=O)/C=C/c1ccccc1	O=C[N-]OC(=O)/C=C/c1ccccc1	mol13303	O=CNOC(=O)/C=C/c1ccccc1
4.23	Datawarrior	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
4.42000007629395	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
4.03999996185303	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)O)c1ccccc1	NC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol13304	NC(=O)C(CC(=O)O)c1ccccc1
8.95	Datawarrior	0	-1	CCOC(=O)C(=NO)c1ccccc1	CCOC(=O)C(=N[O-])c1ccccc1	mol13305	CCOC(=O)C(=NO)c1ccccc1
8.9499998	OCHEM	0	-1	CCOC(=O)C(=NO)c1ccccc1	CCOC(=O)C(=N[O-])c1ccccc1	mol13305	CCOC(=O)C(=NO)c1ccccc1
3.86	Datawarrior	0	-1	CC[C@H](C(=O)O)C(=O)N1CCCCC1	CC[C@H](C(=O)[O-])C(=O)N1CCCCC1	mol13306	CCC(C(=O)O)C(=O)N1CCCCC1
3.8599999	OCHEM	0	-1	CC[C@H](C(=O)O)C(=O)N1CCCCC1	CC[C@H](C(=O)[O-])C(=O)N1CCCCC1	mol13306	CCC(C(=O)O)C(=O)N1CCCCC1
4.2	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O	Cc1cc([N+](=O)[O-])c(C(C)C)cc1[O-]	mol13307	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O
4.1999998	OCHEM	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O	Cc1cc([N+](=O)[O-])c(C(C)C)cc1[O-]	mol13307	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O
4.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O	Cc1cc([N+](=O)[O-])c(C(C)C)cc1[O-]	mol13307	Cc1cc([N+](=O)[O-])c(C(C)C)cc1O
0.03	Datawarrior	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol13308	CCCCOC(=O)c1ccc[n+](O)c1
0.029999999	OCHEM	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol13308	CCCCOC(=O)c1ccc[n+](O)c1
-0.13	Datawarrior	1	0	CCOC(=O)c1cc(C)[n+](O)c(C)c1	CCOC(=O)c1cc(C)[n+]([O-])c(C)c1	mol13309	CCOC(=O)c1cc(C)[n+](O)c(C)c1
4.8	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
4.8000002	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
4.80000019073486	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
4.92	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(C)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol13310	CC(=O)NS(=O)(=O)c1ccc(C)cc1
1.61	Datawarrior	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
0.0	Baltruschat ChEMBL	2	1	CCNc1nc(Cl)[nH+]c(NC(C)C)[nH+]1,CC[NH2+]c1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1[nH+]c(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc([NH2+]C(C)C)nc(Cl)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)[nH+]1,CCNc1nc(NC(C)C)[nH+]c(Cl)[nH+]1,CCNc1nc(Cl)[nH+]c([NH2+]C(C)C)n1,CC[NH2+]c1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(Cl)nc([NH2+]C(C)C)[nH+]1	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.61000001430511	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.57000005245209	QSARToolbox	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
1.68	AttenGpKa training set	1	0	CCNc1nc(Cl)[nH+]c(NC(C)C)n1,CCNc1nc(NC(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)nc([NH2+]C(C)C)n1,CCNc1nc(Cl)nc(NC(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)C)n1	CCNc1nc(Cl)nc(NC(C)C)n1	mol13311	CCNc1nc(Cl)nc(NC(C)C)n1
9.2	Datawarrior	0	-1	OCCN(CCO)CCc1nnn[nH]1	OCCN(CCO)CCc1nnn[n-]1	mol13312	OCCN(CCO)CCc1nnn[nH]1
9.1999998	OCHEM	0	-1	OCCN(CCO)CCc1nnn[nH]1	OCCN(CCO)CCc1nnn[n-]1	mol13312	OCCN(CCO)CCc1nnn[nH]1
9.19999980926514	QSARToolbox	0	-1	OCCN(CCO)CCc1nnn[nH]1	OCCN(CCO)CCc1nnn[n-]1	mol13312	OCCN(CCO)CCc1nnn[nH]1
10.96	Datawarrior	0	-1	N#Cc1ccc(CC(C#N)C#N)cc1	N#Cc1ccc(C[C-](C#N)C#N)cc1	mol13313	N#Cc1ccc(CC(C#N)C#N)cc1
10.960000038147	QSARToolbox	0	-1	N#Cc1ccc(CC(C#N)C#N)cc1	N#Cc1ccc(C[C-](C#N)C#N)cc1	mol13313	N#Cc1ccc(CC(C#N)C#N)cc1
7.29	Datawarrior	1	0	CN(C)/C=[NH+]/c1cccc([N+](=O)[O-])c1	CN(C)/C=N/c1cccc([N+](=O)[O-])c1	mol13314	CN(C)/C=N/c1cccc([N+](=O)[O-])c1
2.35	Datawarrior	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.3499999	OCHEM	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.34999990463257	QSARToolbox	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
2.18	AttenGpKa training set	0	-1	N#CC(C#N)c1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)c1ccc([N+](=O)[O-])cc1	mol13315	N#CC(C#N)c1ccc([N+](=O)[O-])cc1
5.65	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1[N+](=O)[O-]	CN(C)/C=N/c1ccccc1[N+](=O)[O-]	mol13317	CN(C)/C=N/c1ccccc1[N+](=O)[O-]
6.71	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cc1	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1	mol13318	CN(C)/C=N/c1ccc([N+](=O)[O-])cc1
4.28	Datawarrior	0	-1	N#CC(C#N)=C([O-])c1ccc([NH3+])cc1,N#CC(C#N)=C(O)c1ccc(N)cc1	N#CC(C#N)=C([O-])c1ccc(N)cc1	mol13319	N#CC(C#N)=C(O)c1ccc(N)cc1
4.2800002	OCHEM	0	-1	N#CC(C#N)=C([O-])c1ccc([NH3+])cc1,N#CC(C#N)=C(O)c1ccc(N)cc1	N#CC(C#N)=C([O-])c1ccc(N)cc1	mol13319	N#CC(C#N)=C(O)c1ccc(N)cc1
6.19	Datawarrior	1	0	O=C(/C=[NH+]/O)NCCN1CCOCC1,O=C(/C=N/O)NCC[NH+]1CCOCC1	O=C(/C=N/[O-])NCC[NH+]1CCOCC1,O=C(/C=N/O)NCCN1CCOCC1	mol13320	O=C(/C=N/O)NCCN1CCOCC1
8.5	Datawarrior	1	0	[NH3+]CC(=O)Nc1ccc([N+](=O)[O-])cc1	NCC(=O)Nc1ccc([N+](=O)[O-])cc1	mol13321	NCC(=O)Nc1ccc([N+](=O)[O-])cc1
7.11	Datawarrior	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.94	Datawarrior	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.9400001	OCHEM	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.1100001	OCHEM	0	-1	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.94000005722046	QSARToolbox	2	1	CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol13322	CC(=O)NC(Cc1c[nH]cn1)C(=O)O
4.85	Datawarrior	0	-1	N#CCCN(CCC#N)c1nnn[nH]1	N#CCCN(CCC#N)c1nnn[n-]1	mol13323	N#CCCN(CCC#N)c1nnn[nH]1
4.8499999	OCHEM	0	-1	N#CCCN(CCC#N)c1nnn[nH]1	N#CCCN(CCC#N)c1nnn[n-]1	mol13323	N#CCCN(CCC#N)c1nnn[nH]1
3.6	Datawarrior	-1	-2	O=C(O)/C=C/C(=O)CC(=O)CC(=O)[O-],O=C([O-])/C=C/C(=O)CC(=O)CC(=O)O	O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-]	mol13324	O=C(O)/C=C/C(=O)CC(=O)CC(=O)O
8.4	Datawarrior	-2	-3	O=C([O-])/C=C/C(=O)CC(=O)CC(=O)[O-]	O=C([O-])/C=C/C(=O)[CH-]C(=O)CC(=O)[O-],O=C(O)/C=C/C(=O)[CH-]C(=O)[CH-]C(=O)[O-],O=C([O-])/C=C/C(=O)[CH-]C(=O)[CH-]C(=O)O,O=C([O-])/C=C/C(=O)CC(=O)[CH-]C(=O)[O-]	mol13324	O=C(O)/C=C/C(=O)CC(=O)CC(=O)O
10.5	Datawarrior	-3	-4	O=C([O-])/C=C/C([O-])=C/C(=O)CC(=O)[O-]	O=C([O-])/C=C/C([O-])=C/C(=O)[CH-]C(=O)[O-]	mol13325	O=C(O)/C=C/C(O)=C/C(=O)CC(=O)O
4.8	Datawarrior	0	-1	C#CC#CC=C=C[C@H](O)CCC(=O)O	C#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11494	C#CC#CC=C=CC(O)CCC(=O)O
4.8000002	OCHEM	0	-1	C#CC#CC=C=C[C@H](O)CCC(=O)O	C#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11494	C#CC#CC=C=CC(O)CCC(=O)O
4.75	Datawarrior	0	-1	C#CC#CC#CC[C@H](O)CCC(=O)O	C#CC#CC#CC[C@H](O)CCC(=O)[O-]	mol11495	C#CC#CC#CCC(O)CCC(=O)O
5.03	Datawarrior	0	-1	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O	C[Si](C)(C)O[Si](C)(C)CCCC(=O)[O-]	mol13326	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O
5.0300002	OCHEM	0	-1	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O	C[Si](C)(C)O[Si](C)(C)CCCC(=O)[O-]	mol13326	C[Si](C)(C)O[Si](C)(C)CCCC(=O)O
6.41	Datawarrior	1	0	NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O	mol13327	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O
5.92999982833862	QSARToolbox	1	0	NC(=O)[C@@H](N)CSSC[C@H]([NH3+])C(N)=O	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O	mol13327	NC(=O)[C@@H](N)CSSC[C@H](N)C(N)=O
10.79	Datawarrior	1	0	NCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCN	mol13328	NCCCCCCCCCCCCN
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCN	mol13328	NCCCCCCCCCCCCN
9.37	Datawarrior	1	0	C=C(C)C(=O)NC(C)(C)CC[NH+](C)C	C=C(C)C(=O)NC(C)(C)CCN(C)C	mol13329	C=C(C)C(=O)NC(C)(C)CCN(C)C
9.3699999	OCHEM	1	0	C=C(C)C(=O)NC(C)(C)CC[NH+](C)C	C=C(C)C(=O)NC(C)(C)CCN(C)C	mol13329	C=C(C)C(=O)NC(C)(C)CCN(C)C
9.36999988555908	QSARToolbox	1	0	C=C(C)C(=O)NC(C)(C)CC[NH+](C)C	C=C(C)C(=O)NC(C)(C)CCN(C)C	mol13329	C=C(C)C(=O)NC(C)(C)CCN(C)C
8.02	Datawarrior	0	-1	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	mol13330	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F
8.0200005	OCHEM	0	-1	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	mol13330	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F
8.02000045776367	QSARToolbox	0	-1	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F	mol13330	NNC(=O)C(F)(F)C(F)(F)C(F)(F)F
10.63	Datawarrior	1	0	CCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCN	mol3261	CCCCCCCCCCCCCN
8.27	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
8.2700005	OCHEM	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
8.27999973297119	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
5.71999979019165	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)CCCC	C=C(C)C(=O)OCCN(C)CCCC	mol13331	C=C(C)C(=O)OCCN(C)CCCC
9.0	Datawarrior	1	0	CCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3233	CCCCCN(CC(C)O)CC(C)O
8.65	Datawarrior	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
8.6499996	OCHEM	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
8.64999961853027	QSARToolbox	1	0	C=C(C)C(=O)O[C@@H](C)C[NH+](CC)CC	C=C(C)C(=O)O[C@@H](C)CN(CC)CC	mol13332	C=C(C)C(=O)OC(C)CN(CC)CC
10.6	Datawarrior	0	-1	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCNCCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
3.56	Datawarrior	1	0	CCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
3.5599999	OCHEM	1	0	CCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCNCCC(=O)O,CCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCNCCC(=O)[O-]	mol13333	CCCCCCCCNCCC(=O)O
11.0	Datawarrior	0	-1	[NH3+]CCCCCCCCCCC(=O)[O-],NCCCCCCCCCCC(=O)O	NCCCCCCCCCCC(=O)[O-]	mol13334	NCCCCCCCCCCC(=O)O
4.62	Datawarrior	1	0	[NH3+]CCCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCCC(=O)[O-],NCCCCCCCCCCC(=O)O	mol13334	NCCCCCCCCCCC(=O)O
4.6199999	OCHEM	1	0	[NH3+]CCCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCCC(=O)[O-],NCCCCCCCCCCC(=O)O	mol13334	NCCCCCCCCCCC(=O)O
10.53	Datawarrior	0	-1	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	NCCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
4.15	Datawarrior	1	0	[NH3+]CCCCC#CC#CCCC(=O)O	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
4.1500001	OCHEM	1	0	[NH3+]CCCCC#CC#CCCC(=O)O	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
10.5299997329712	QSARToolbox	0	-1	NCCCCC#CC#CCCC(=O)O,[NH3+]CCCCC#CC#CCCC(=O)[O-]	NCCCCC#CC#CCCC(=O)[O-]	mol13335	NCCCCC#CC#CCCC(=O)O
8.87	Datawarrior	1	0	CCCCCCCCOCC[NH+](C)C	CCCCCCCCOCCN(C)C	mol13336	CCCCCCCCOCCN(C)C
8.8699999	OCHEM	1	0	CCCCCCCCOCC[NH+](C)C	CCCCCCCCOCCN(C)C	mol13336	CCCCCCCCOCCN(C)C
10.65	Datawarrior	1	0	CCN(CC)/[NH+]=C(\N)CC[Si](C)(C)C,CC[NH+](CC)/N=C(\N)CC[Si](C)(C)C	CCN(CC)/N=C(\N)CC[Si](C)(C)C	mol13337	CCN(CC)/N=C(\N)CC[Si](C)(C)C
2.88	Datawarrior	2	1	NCC(=O)N[C@H](CCC(N)=[OH+])C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=O)C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=[OH+])C(=O)O,NC(=O)CC[C@@H](NC(=[OH+])C[NH3+])C(=O)O,NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(O)=[OH+]	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
8.29	Datawarrior	0	-1	NCC(=O)N[C@H](CCC(N)=O)C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
2.8800001	OCHEM	2	1	NCC(=O)N[C@H](CCC(N)=[OH+])C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=O)C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=[OH+])C(=O)O,NC(=O)CC[C@@H](NC(=[OH+])C[NH3+])C(=O)O,NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(O)=[OH+]	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
2.88000011444092	QSARToolbox	2	1	NCC(=O)N[C@H](CCC(N)=[OH+])C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=O)C(O)=[OH+],NCC(=[OH+])N[C@H](CCC(N)=[OH+])C(=O)O,NC(=O)CC[C@@H](NC(=[OH+])C[NH3+])C(=O)O,NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O,NC(=O)CC[C@@H](NC(=O)C[NH3+])C(O)=[OH+]	NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O	mol13338	NCC(=O)NC(CCC(N)=O)C(=O)O
7.52	Datawarrior	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	NC(=O)CC[C@H](N)C(=O)NCC(=O)[O-]	mol13339	NC(=O)CCC(N)C(=O)NCC(=O)O
3.15	Datawarrior	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol13339	NC(=O)CCC(N)C(=O)NCC(=O)O
3.1500001	OCHEM	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol13339	NC(=O)CCC(N)C(=O)NCC(=O)O
3.15000009536743	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)NCC(=O)[O-],NC(=O)CC[C@H](N)C(=O)NCC(=O)O	mol13339	NC(=O)CCC(N)C(=O)NCC(=O)O
8.75	Datawarrior	1	0	CCN(CC)CCCNC(=O)/C=[NH+]/O,CC[NH+](CC)CCCNC(=O)/C=N/O	CC[NH+](CC)CCCNC(=O)/C=N/[O-],CCN(CC)CCCNC(=O)/C=N/O	mol13340	CCN(CC)CCCNC(=O)/C=N/O
10.33	Datawarrior	0	-1	CC[NH+](CC)CCCNC(=O)/C=N/[O-],CCN(CC)CCCNC(=O)/C=N/O	CCN(CC)CCCNC(=O)/C=N/[O-]	mol13340	CCN(CC)CCCNC(=O)/C=N/O
8.48	Datawarrior	1	0	C=CCN(C)CCCNC(=O)/C=[NH+]/O,C=CC[NH+](C)CCCNC(=O)/C=N/O	C=CC[NH+](C)CCCNC(=O)/C=N/[O-],C=CCN(C)CCCNC(=O)/C=N/O	mol13341	C=CCN(C)CCCNC(=O)/C=N/O
9.5	Datawarrior	0	-1	C=CC[NH+](C)CCCNC(=O)/C=N/[O-],C=CCN(C)CCCNC(=O)/C=N/O	C=CCN(C)CCCNC(=O)/C=N/[O-]	mol13341	C=CCN(C)CCCNC(=O)/C=N/O
8.88	Datawarrior	1	0	CN(C)CCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCNC(=O)/C=N/O	CN(C)CCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCNC(=O)/C=N/[O-]	mol13342	CN(C)CCCCCNC(=O)/C=N/O
10.29	Datawarrior	0	-1	CN(C)CCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCNC(=O)/C=N/[O-]	mol13342	CN(C)CCCCCNC(=O)/C=N/O
13.3	Datawarrior	1	0	N#CCC[n+]1ccc(C(N)=O)cc1	N#CC[CH-][n+]1ccc(C(N)=O)cc1,N#CCC[n+]1ccc(C([NH-])=O)cc1	mol13343	N#CCC[n+]1ccc(C(N)=O)cc1
13.3000001907349	QSARToolbox	1	0	N#CCC[n+]1ccc(C(N)=O)cc1	N#CC[CH-][n+]1ccc(C(N)=O)cc1,N#CCC[n+]1ccc(C([NH-])=O)cc1	mol13343	N#CCC[n+]1ccc(C(N)=O)cc1
13.16	Datawarrior	1	0	N#CCC[n+]1cccc(C(N)=O)c1	N#CCC[n+]1cccc(C([NH-])=O)c1,N#CC[CH-][n+]1cccc(C(N)=O)c1	mol13344	N#CCC[n+]1cccc(C(N)=O)c1
13.1599998474121	QSARToolbox	1	0	N#CCC[n+]1cccc(C(N)=O)c1	N#CCC[n+]1cccc(C([NH-])=O)c1,N#CC[CH-][n+]1cccc(C(N)=O)c1	mol13344	N#CCC[n+]1cccc(C(N)=O)c1
3.7	Datawarrior	0	-1	COc1c(C(=O)O)oc2ccccc12	COc1c(C(=O)[O-])oc2ccccc12	mol13345	COc1c(C(=O)O)oc2ccccc12
3.70000004768372	QSARToolbox	0	-1	COc1c(C(=O)O)oc2ccccc12	COc1c(C(=O)[O-])oc2ccccc12	mol13345	COc1c(C(=O)O)oc2ccccc12
4.6	Datawarrior	0	-1	O=C(O)/C=C/c1ccc2c(c1)OCO2	O=C([O-])/C=C/c1ccc2c(c1)OCO2	mol13346	O=C(O)/C=C/c1ccc2c(c1)OCO2
4.59999990463257	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc2c(c1)OCO2	O=C([O-])/C=C/c1ccc2c(c1)OCO2	mol13346	O=C(O)/C=C/c1ccc2c(c1)OCO2
6.5	Datawarrior	0	-1	COc1cc2ccc(=O)oc2cc1O	COc1cc2ccc(=O)oc2cc1[O-]	mol13347	COc1cc2ccc(=O)oc2cc1O
7.37	AttenGpKa training set	0	-1	COc1cc2ccc(=O)oc2cc1O	COc1cc2ccc(=O)oc2cc1[O-]	mol13347	COc1cc2ccc(=O)oc2cc1O
7.4	Datawarrior	0	-1	CC(C)C1C(=O)c2ccccc2C1=O	CC(C)[C-]1C(=O)c2ccccc2C1=O	mol13348	CC(C)C1C(=O)c2ccccc2C1=O
7.4000001	OCHEM	0	-1	CC(C)C1C(=O)c2ccccc2C1=O	CC(C)[C-]1C(=O)c2ccccc2C1=O	mol13348	CC(C)C1C(=O)c2ccccc2C1=O
7.40000009536743	QSARToolbox	0	-1	CC(C)C1C(=O)c2ccccc2C1=O	CC(C)[C-]1C(=O)c2ccccc2C1=O	mol13348	CC(C)C1C(=O)c2ccccc2C1=O
5.5	Datawarrior	0	-1	O=C1CC[C@H](C2CCCCC2)C(=O)C1	O=C1[CH-]C(=O)[C@@H](C2CCCCC2)CC1,O=C1CC[C-](C2CCCCC2)C(=O)C1,O=C1[CH-]C[C@H](C2CCCCC2)C(=O)C1	mol13349	O=C1CCC(C2CCCCC2)C(=O)C1
9.52	Datawarrior	0	-1	CC(C)c1cccc2ccc(O)cc12	CC(C)c1cccc2ccc([O-])cc12	mol13352	CC(C)c1cccc2ccc(O)cc12
9.5200005	OCHEM	0	-1	CC(C)c1cccc2ccc(O)cc12	CC(C)c1cccc2ccc([O-])cc12	mol13352	CC(C)c1cccc2ccc(O)cc12
9.52000045776367	QSARToolbox	0	-1	CC(C)c1cccc2ccc(O)cc12	CC(C)c1cccc2ccc([O-])cc12	mol13352	CC(C)c1cccc2ccc(O)cc12
3.76	Datawarrior	0	-1	""	""	mol13353	CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2C(=O)O
3.63	Datawarrior	0	-1	O=C(O)[C@@H]1CCCc2ccccc2O1	O=C([O-])[C@@H]1CCCc2ccccc2O1	mol13354	O=C(O)C1CCCc2ccccc2O1
3.6300001	OCHEM	0	-1	O=C(O)[C@@H]1CCCc2ccccc2O1	O=C([O-])[C@@H]1CCCc2ccccc2O1	mol13354	O=C(O)C1CCCc2ccccc2O1
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCc2ccccc2O1	O=C([O-])[C@@H]1CCCc2ccccc2O1	mol13354	O=C(O)C1CCCc2ccccc2O1
4.62	Datawarrior	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13355	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
4.61999988555908	QSARToolbox	0	-1	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	COc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13355	COc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
2.74	Datawarrior	0	-1	""	""	mol13356	CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.05	Datawarrior	0	-1	""	""	mol13357	CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
4.26	Datawarrior	0	-1	CC[C@@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2	CC[C@@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@@H]1C2	mol13358	CC[C@@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2
4.07	Datawarrior	0	-1	CC[C@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2	CC[C@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@@H]1C2	mol13359	CC[C@H](C(=O)O)[C@@]1(O)C[C@H]2CC[C@@H]1C2
3.69	Datawarrior	0	-1	O=C(O)c1cccc2ccc(O)cc12	O=C([O-])c1cccc2ccc(O)cc12,O=C(O)c1cccc2ccc([O-])cc12	mol13360	O=C(O)c1cccc2ccc(O)cc12
9.6	Datawarrior	-1	-2	O=C([O-])c1cccc2ccc(O)cc12,O=C(O)c1cccc2ccc([O-])cc12	O=C([O-])c1cccc2ccc([O-])cc12	mol13360	O=C(O)c1cccc2ccc(O)cc12
3.6900001	OCHEM	0	-1	O=C(O)c1cccc2ccc(O)cc12	O=C([O-])c1cccc2ccc(O)cc12,O=C(O)c1cccc2ccc([O-])cc12	mol13360	O=C(O)c1cccc2ccc(O)cc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2ccc(O)cc12	O=C([O-])c1cccc2ccc(O)cc12,O=C(O)c1cccc2ccc([O-])cc12	mol13360	O=C(O)c1cccc2ccc(O)cc12
2.88	Datawarrior	0	-1	CC(=O)C1C(=O)c2ccccc2C1=O	[CH2-]C(=O)C1C(=O)c2ccccc2C1=O,CC(=O)[C-]1C(=O)c2ccccc2C1=O	mol11487	CC(=O)C1C(=O)c2ccccc2C1=O
2.8800001	OCHEM	0	-1	CC(=O)C1C(=O)c2ccccc2C1=O	[CH2-]C(=O)C1C(=O)c2ccccc2C1=O,CC(=O)[C-]1C(=O)c2ccccc2C1=O	mol11487	CC(=O)C1C(=O)c2ccccc2C1=O
2.88000011444092	QSARToolbox	0	-1	CC(=O)C1C(=O)c2ccccc2C1=O	[CH2-]C(=O)C1C(=O)c2ccccc2C1=O,CC(=O)[C-]1C(=O)c2ccccc2C1=O	mol11487	CC(=O)C1C(=O)c2ccccc2C1=O
10.92	Datawarrior	-1	-2	O=C(O)c1c([O-])ccc2ccccc12,O=C([O-])c1c(O)ccc2ccccc12	O=C([O-])c1c([O-])ccc2ccccc12	mol1789	O=C(O)c1c(O)ccc2ccccc12
3.29	Hunt	0	-1	O=C(O)c1c(O)ccc2ccccc12	O=C(O)c1c([O-])ccc2ccccc12,O=C([O-])c1c(O)ccc2ccccc12	mol1789	O=C(O)c1c(O)ccc2ccccc12
10.9200000762939	QSARToolbox	-1	-2	O=C(O)c1c([O-])ccc2ccccc12,O=C([O-])c1c(O)ccc2ccccc12	O=C([O-])c1c([O-])ccc2ccccc12	mol1789	O=C(O)c1c(O)ccc2ccccc12
8.8	Datawarrior	1	0	Nc1ccnc(-c2cc([NH3+])ccn2)c1,Nc1ccnc(-c2cc(N)cc[nH+]2)c1	Nc1ccnc(-c2cc(N)ccn2)c1	mol13361	Nc1ccnc(-c2cc(N)ccn2)c1
8.8000002	OCHEM	1	0	Nc1ccnc(-c2cc([NH3+])ccn2)c1,Nc1ccnc(-c2cc(N)cc[nH+]2)c1	Nc1ccnc(-c2cc(N)ccn2)c1	mol13361	Nc1ccnc(-c2cc(N)ccn2)c1
8.80000019073486	QSARToolbox	1	0	Nc1ccnc(-c2cc([NH3+])ccn2)c1,Nc1ccnc(-c2cc(N)cc[nH+]2)c1	Nc1ccnc(-c2cc(N)ccn2)c1	mol13361	Nc1ccnc(-c2cc(N)ccn2)c1
2.22	Datawarrior	1	0	Cc1cc(-c2cc(C)n(C)[nH+]2)nn1C	Cc1cc(-c2cc(C)n(C)n2)nn1C	mol13362	Cc1cc(-c2cc(C)n(C)n2)nn1C
-0.6	Datawarrior	2	1	Cc1cc(-c2cc(C)n(C)[nH+]2)[nH+]n1C	Cc1cc(-c2cc(C)n(C)[nH+]2)nn1C	mol13362	Cc1cc(-c2cc(C)n(C)n2)nn1C
2.22000002861023	QSARToolbox	1	0	Cc1cc(-c2cc(C)n(C)[nH+]2)nn1C	Cc1cc(-c2cc(C)n(C)n2)nn1C	mol13362	Cc1cc(-c2cc(C)n(C)n2)nn1C
3.5	Datawarrior	1	0	Cc1cc(C)n(Cc2cc(C)[nH][nH+]2)n1,Cc1cc(Cn2[nH+]c(C)cc2C)n[nH]1	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1	mol13363	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1
1.2	Datawarrior	2	1	Cc1cc(Cn2[nH+]c(C)cc2C)[nH+][nH]1	Cc1cc(C)n(Cc2cc(C)[nH][nH+]2)n1,Cc1cc(Cn2[nH+]c(C)cc2C)n[nH]1	mol13363	Cc1cc(C)n(Cc2cc(C)[nH]n2)n1
2.19	Datawarrior	1	0	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)n2)n1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
-2.9	Datawarrior	2	1	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
2.1900001	OCHEM	1	0	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)n2)n1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
2.19000005722046	QSARToolbox	1	0	Cc1cc(C)n(-c2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(-c2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(-c2cc(C)n(C)n2)n1	mol13364	Cc1cc(C)n(-c2cc(C)n(C)n2)n1
6.7	Datawarrior	1	0	Nc1cccc(-c2cccc([NH3+])n2)n1,Nc1cccc(-c2cccc(N)[nH+]2)n1	Nc1cccc(-c2cccc(N)n2)n1	mol13365	Nc1cccc(-c2cccc(N)n2)n1
6.6999998	OCHEM	1	0	Nc1cccc(-c2cccc([NH3+])n2)n1,Nc1cccc(-c2cccc(N)[nH+]2)n1	Nc1cccc(-c2cccc(N)n2)n1	mol13365	Nc1cccc(-c2cccc(N)n2)n1
6.69999980926514	QSARToolbox	1	0	Nc1cccc(-c2cccc([NH3+])n2)n1,Nc1cccc(-c2cccc(N)[nH+]2)n1	Nc1cccc(-c2cccc(N)n2)n1	mol13365	Nc1cccc(-c2cccc(N)n2)n1
3.74	Datawarrior	0	-1	O=C([O-])c1cccc(-c2nn[nH+][nH]2)c1,O=C(O)c1cccc(-c2nnn[nH]2)c1,O=C([O-])c1cccc(-c2n[nH+]n[nH]2)c1,O=C([O-])c1cccc(-c2[nH]nn[nH+]2)c1	O=C([O-])c1cccc(-c2nnn[nH]2)c1,O=C(O)c1cccc(-c2nnn[n-]2)c1	mol13366	O=C(O)c1cccc(-c2nnn[nH]2)c1
3.74000000953674	QSARToolbox	0	-1	O=C([O-])c1cccc(-c2nn[nH+][nH]2)c1,O=C(O)c1cccc(-c2nnn[nH]2)c1,O=C([O-])c1cccc(-c2n[nH+]n[nH]2)c1,O=C([O-])c1cccc(-c2[nH]nn[nH+]2)c1	O=C([O-])c1cccc(-c2nnn[nH]2)c1,O=C(O)c1cccc(-c2nnn[n-]2)c1	mol13366	O=C(O)c1cccc(-c2nnn[nH]2)c1
3.63	Datawarrior	0	-1	O=C([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=C(O)c1ccc(-c2nnn[nH]2)cc1,O=C([O-])c1ccc(-c2[nH]nn[nH+]2)cc1,O=C([O-])c1ccc(-c2n[nH+]n[nH]2)cc1	O=C(O)c1ccc(-c2nnn[n-]2)cc1,O=C([O-])c1ccc(-c2nnn[nH]2)cc1	mol13367	O=C(O)c1ccc(-c2nnn[nH]2)cc1
3.6300001	OCHEM	0	-1	O=C([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=C(O)c1ccc(-c2nnn[nH]2)cc1,O=C([O-])c1ccc(-c2[nH]nn[nH+]2)cc1,O=C([O-])c1ccc(-c2n[nH+]n[nH]2)cc1	O=C(O)c1ccc(-c2nnn[n-]2)cc1,O=C([O-])c1ccc(-c2nnn[nH]2)cc1	mol13367	O=C(O)c1ccc(-c2nnn[nH]2)cc1
3.63000011444092	QSARToolbox	0	-1	O=C([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=C(O)c1ccc(-c2nnn[nH]2)cc1,O=C([O-])c1ccc(-c2[nH]nn[nH+]2)cc1,O=C([O-])c1ccc(-c2n[nH+]n[nH]2)cc1	O=C(O)c1ccc(-c2nnn[n-]2)cc1,O=C([O-])c1ccc(-c2nnn[nH]2)cc1	mol13367	O=C(O)c1ccc(-c2nnn[nH]2)cc1
3.2	Datawarrior	0	-1	C[C@H]1CCn2nn[nH+]c2[C@H](C(=O)[O-])C1,C[C@H]1CCn2nnnc2[C@H](C(=O)O)C1,C[C@H]1CCn2n[nH+]nc2[C@H](C(=O)[O-])C1,C[C@H]1CCn2[nH+]nnc2[C@H](C(=O)[O-])C1	C[C@H]1CCn2nnnc2[C@H](C(=O)[O-])C1	mol13368	CC1CCn2nnnc2C(C(=O)O)C1
3.3	Datawarrior	0	-1	C[C@H]1CCC[C@@H](C(=O)[O-])c2[nH+]nnn21,C[C@H]1CCC[C@@H](C(=O)[O-])c2nn[nH+]n21,C[C@H]1CCC[C@@H](C(=O)[O-])c2n[nH+]nn21,C[C@H]1CCC[C@@H](C(=O)O)c2nnnn21	C[C@H]1CCC[C@@H](C(=O)[O-])c2nnnn21	mol13369	CC1CCCC(C(=O)O)c2nnnn21
2.9	Datawarrior	0	-1	O=C([O-])c1ccccc1-c1n[nH+]n[nH]1,O=C(O)c1ccccc1-c1nnn[nH]1,O=C([O-])c1ccccc1-c1[nH]nn[nH+]1,O=C([O-])c1ccccc1-c1nn[nH+][nH]1	O=C(O)c1ccccc1-c1nnn[n-]1,O=C([O-])c1ccccc1-c1nnn[nH]1	mol13370	O=C(O)c1ccccc1-c1nnn[nH]1
2.9000001	OCHEM	0	-1	O=C([O-])c1ccccc1-c1n[nH+]n[nH]1,O=C(O)c1ccccc1-c1nnn[nH]1,O=C([O-])c1ccccc1-c1[nH]nn[nH+]1,O=C([O-])c1ccccc1-c1nn[nH+][nH]1	O=C(O)c1ccccc1-c1nnn[n-]1,O=C([O-])c1ccccc1-c1nnn[nH]1	mol13370	O=C(O)c1ccccc1-c1nnn[nH]1
2.90000009536743	QSARToolbox	0	-1	O=C([O-])c1ccccc1-c1n[nH+]n[nH]1,O=C(O)c1ccccc1-c1nnn[nH]1,O=C([O-])c1ccccc1-c1[nH]nn[nH+]1,O=C([O-])c1ccccc1-c1nn[nH+][nH]1	O=C(O)c1ccccc1-c1nnn[n-]1,O=C([O-])c1ccccc1-c1nnn[nH]1	mol13370	O=C(O)c1ccccc1-c1nnn[nH]1
6.6	Datawarrior	1	0	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	CC(=O)n1ccnc1Cc1ncc[nH]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.93	Datawarrior	2	1	CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
6.5999999	OCHEM	1	0	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	CC(=O)n1ccnc1Cc1ncc[nH]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
1.92999994754791	QSARToolbox	2	1	CC(=O)n1cc[nH+]c1Cc1[nH]cc[nH+]1	CC(=O)n1cc[nH+]c1Cc1ncc[nH]1,CC(=O)n1ccnc1Cc1[nH]cc[nH+]1	mol13371	CC(=O)n1ccnc1Cc1ncc[nH]1
3.43	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])cc2c1[nH+]nn2[O-],Cc1cc([N+](=O)[O-])cc2c1nnn2O	Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]	mol13372	Cc1cc([N+](=O)[O-])cc2c1nnn2O
3.4300001	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc2c1[nH+]nn2[O-],Cc1cc([N+](=O)[O-])cc2c1nnn2O	Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]	mol13372	Cc1cc([N+](=O)[O-])cc2c1nnn2O
3.4300000667572	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc2c1[nH+]nn2[O-],Cc1cc([N+](=O)[O-])cc2c1nnn2O	Cc1cc([N+](=O)[O-])cc2c1nnn2[O-]	mol13372	Cc1cc([N+](=O)[O-])cc2c1nnn2O
4.0	Datawarrior	1	0	CC1=Nc2ccc(C)cc2[NH+]=C(C)C1,CC1=Nc2cc(C)ccc2[NH+]=C(C)C1	CC1=Nc2ccc(C)cc2N=C(C)C1	mol13373	CC1=Nc2ccc(C)cc2N=C(C)C1
3.75	OCHEM	1	0	CC1=Nc2ccc(C)cc2[NH+]=C(C)C1,CC1=Nc2cc(C)ccc2[NH+]=C(C)C1	CC1=Nc2ccc(C)cc2N=C(C)C1	mol13373	CC1=Nc2ccc(C)cc2N=C(C)C1
10.3	Datawarrior	1	0	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)N1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)N2)N1	mol11684	CC1(C)CCC(C2CCC(C)(C)N2)N1
6.95	Datawarrior	2	1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)[NH2+]1	CC1(C)CC[C@H]([C@H]2CCC(C)(C)[NH2+]2)N1	mol11684	CC1(C)CCC(C2CCC(C)(C)N2)N1
9.79	Datawarrior	1	0	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	NC1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
7.05	Datawarrior	2	1	[NH3+]C1CC[NH+](Cc2ccccc2)CC1	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
7.05000019073486	QSARToolbox	2	1	[NH3+]C1CC[NH+](Cc2ccccc2)CC1	NC1CC[NH+](Cc2ccccc2)CC1,[NH3+]C1CCN(Cc2ccccc2)CC1	mol13375	NC1CCN(Cc2ccccc2)CC1
5.57	Datawarrior	1	0	C(=C\c1cc[nH+]cc1)\c1ccncc1	C(=C\c1ccncc1)\c1ccncc1	mol13376	C(=C\c1ccncc1)\c1ccncc1
5.57000017166138	QSARToolbox	1	0	C(=C\c1cc[nH+]cc1)\c1ccncc1	C(=C\c1ccncc1)\c1ccncc1	mol13376	C(=C\c1ccncc1)\c1ccncc1
5.82	Datawarrior	1	0	C(=C/c1cc[nH+]cc1)\c1ccncc1	C(=C/c1ccncc1)\c1ccncc1	mol6548	C(=C/c1ccncc1)\c1ccncc1
5.82000017166138	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccncc1	C(=C/c1ccncc1)\c1ccncc1	mol6548	C(=C/c1ccncc1)\c1ccncc1
10.4	Datawarrior	1	0	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	Cc1cc(C)c2nc(C)cc(N)c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
10.3999996185303	QSARToolbox	1	0	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	Cc1cc(C)c2nc(C)cc(N)c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
1.39999997615814	QSARToolbox	2	1	Cc1cc(C)c2[nH+]c(C)cc([NH3+])c2c1	Cc1cc(C)c2[nH+]c(C)cc(N)c2c1,Cc1cc(C)c2nc(C)cc([NH3+])c2c1	mol4362	Cc1cc(C)c2nc(C)cc(N)c2c1
8.97	Datawarrior	2	1	[NH3+]CCC[n+]1ccc2ccccc2c1	NCCC[n+]1ccc2ccccc2c1	mol13377	NCCC[n+]1ccc2ccccc2c1
8.9700003	OCHEM	2	1	[NH3+]CCC[n+]1ccc2ccccc2c1	NCCC[n+]1ccc2ccccc2c1	mol13377	NCCC[n+]1ccc2ccccc2c1
8.97000026702881	QSARToolbox	2	1	[NH3+]CCC[n+]1ccc2ccccc2c1	NCCC[n+]1ccc2ccccc2c1	mol13377	NCCC[n+]1ccc2ccccc2c1
3.69	Datawarrior	2	1	CCc1ccc([C@H]2CCC[NH+]2C)c[nH+]1	CCc1ccc([C@H]2CCCN2C)c[nH+]1,CCc1ccc([C@H]2CCC[NH+]2C)cn1	mol13378	CCc1ccc(C2CCCN2C)cn1
3.6900001	OCHEM	2	1	CCc1ccc([C@H]2CCC[NH+]2C)c[nH+]1	CCc1ccc([C@H]2CCCN2C)c[nH+]1,CCc1ccc([C@H]2CCC[NH+]2C)cn1	mol13378	CCc1ccc(C2CCCN2C)cn1
3.96	Datawarrior	1	0	Clc1ccc(-c2ccc(Cl)c[nH+]2)nc1	Clc1ccc(-c2ccc(Cl)cn2)nc1	mol13379	Clc1ccc(-c2ccc(Cl)cn2)nc1
4.89	Datawarrior	1	0	CN(C)c1[nH+]cc(-c2ccccc2)s1,C[NH+](C)c1ncc(-c2ccccc2)s1	CN(C)c1ncc(-c2ccccc2)s1	mol13380	CN(C)c1ncc(-c2ccccc2)s1
4.8899999	OCHEM	1	0	CN(C)c1[nH+]cc(-c2ccccc2)s1,C[NH+](C)c1ncc(-c2ccccc2)s1	CN(C)c1ncc(-c2ccccc2)s1	mol13380	CN(C)c1ncc(-c2ccccc2)s1
4.8899998664856	QSARToolbox	1	0	CN(C)c1[nH+]cc(-c2ccccc2)s1,C[NH+](C)c1ncc(-c2ccccc2)s1	CN(C)c1ncc(-c2ccccc2)s1	mol13380	CN(C)c1ncc(-c2ccccc2)s1
6.71	Datawarrior	2	1	[NH3+]CC[n+]1cc(Br)c2ccccc2c1	NCC[n+]1cc(Br)c2ccccc2c1	mol13381	NCC[n+]1cc(Br)c2ccccc2c1
6.71000003814697	QSARToolbox	2	1	[NH3+]CC[n+]1cc(Br)c2ccccc2c1	NCC[n+]1cc(Br)c2ccccc2c1	mol13381	NCC[n+]1cc(Br)c2ccccc2c1
9.0	Datawarrior	0	-1	Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C,Cc1nc(-c2ccccc2S)[nH]c1C	Cc1nc(-c2ccccc2[S-])[nH]c1C,Cc1nc(-c2ccccc2S)[n-]c1C	mol13382	Cc1nc(-c2ccccc2S)[nH]c1C
3.9	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2S)[nH+]c1C	Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C,Cc1nc(-c2ccccc2S)[nH]c1C	mol13382	Cc1nc(-c2ccccc2S)[nH]c1C
3.9000001	OCHEM	1	0	Cc1[nH]c(-c2ccccc2S)[nH+]c1C	Cc1[nH]c(-c2ccccc2[S-])[nH+]c1C,Cc1nc(-c2ccccc2S)[nH]c1C	mol13382	Cc1nc(-c2ccccc2S)[nH]c1C
8.8	Datawarrior	0	-1	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]	O=C1[N-]C(=O)c2c1cccc2[N+](=O)[O-]	mol13383	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
8.8000002	OCHEM	0	-1	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]	O=C1[N-]C(=O)c2c1cccc2[N+](=O)[O-]	mol13383	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
8.535	AttenGpKa training set	0	-1	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]	O=C1[N-]C(=O)c2c1cccc2[N+](=O)[O-]	mol13383	O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
8.68	Datawarrior	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.6800003	OCHEM	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.615	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.6	Datawarrior	0	-1	O=C1NC(=O)C(=Cc2ccccc2)N1	O=C1[N-]C(=O)C(=Cc2ccccc2)N1,O=C1[N-]C(=Cc2ccccc2)C(=O)N1	mol13385	O=C1NC(=O)C(=Cc2ccccc2)N1
8.6000004	OCHEM	0	-1	O=C1NC(=O)C(=Cc2ccccc2)N1	O=C1[N-]C(=O)C(=Cc2ccccc2)N1,O=C1[N-]C(=Cc2ccccc2)C(=O)N1	mol13385	O=C1NC(=O)C(=Cc2ccccc2)N1
8.60000038146973	QSARToolbox	0	-1	O=C1NC(=O)C(=Cc2ccccc2)N1	O=C1[N-]C(=O)C(=Cc2ccccc2)N1,O=C1[N-]C(=Cc2ccccc2)C(=O)N1	mol13385	O=C1NC(=O)C(=Cc2ccccc2)N1
9.03	Datawarrior	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
9.0299997	OCHEM	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
9.22000026702881	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
9.02999973297119	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol13386	O=C1NC(=O)C(Cc2ccccc2)N1
11.22	Datawarrior	0	-1	O=C1C[C@@H](c2ccccc2)NC(=O)N1	O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1,O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1	mol13387	O=C1CC(c2ccccc2)NC(=O)N1
11.1999998092651	QSARToolbox	0	-1	O=C1C[C@@H](c2ccccc2)NC(=O)N1	O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1,O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1	mol13387	O=C1CC(c2ccccc2)NC(=O)N1
11.2200002670288	QSARToolbox	0	-1	O=C1C[C@@H](c2ccccc2)NC(=O)N1	O=C1C[C@@H](c2ccccc2)[N-]C(=O)N1,O=C1C[C@@H](c2ccccc2)NC(=O)[N-]1	mol13387	O=C1CC(c2ccccc2)NC(=O)N1
-1.15	Datawarrior	1	0	COc1nc2ccccc2[nH+]c1OC	COc1nc2ccccc2nc1OC	mol4672	COc1nc2ccccc2nc1OC
-0.85	OCHEM	1	0	COc1nc2ccccc2[nH+]c1OC	COc1nc2ccccc2nc1OC	mol4672	COc1nc2ccccc2nc1OC
5.7	Datawarrior	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C(O)CCc1nc2ccccc2[nH]1,O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
13.1	Datawarrior	-1	-2	O=C(O)CCc1nc2ccccc2[n-]1,O=C([O-])CCc1nc2ccccc2[nH]1	O=C([O-])CCc1nc2ccccc2[n-]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
5.6999998	OCHEM	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C(O)CCc1nc2ccccc2[nH]1,O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
13.1000003814697	QSARToolbox	-1	-2	O=C(O)CCc1nc2ccccc2[n-]1,O=C([O-])CCc1nc2ccccc2[nH]1	O=C([O-])CCc1nc2ccccc2[n-]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
5.69999980926514	QSARToolbox	1	0	O=C(O)CCc1[nH]c2ccccc2[nH+]1	O=C(O)CCc1nc2ccccc2[nH]1,O=C([O-])CCc1[nH]c2ccccc2[nH+]1	mol13389	O=C(O)CCc1nc2ccccc2[nH]1
9.3	Datawarrior	0	-1	O=S1(=O)Cc2cc(Br)ccc2N=CN1	O=S1(=O)Cc2cc(Br)ccc2N=C[N-]1	mol13390	O=S1(=O)Cc2cc(Br)ccc2N=CN1
9.3000002	OCHEM	0	-1	O=S1(=O)Cc2cc(Br)ccc2N=CN1	O=S1(=O)Cc2cc(Br)ccc2N=C[N-]1	mol13390	O=S1(=O)Cc2cc(Br)ccc2N=CN1
8.62	Datawarrior	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
8.6199999	OCHEM	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
8.42	OCHEM	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
8.5	Baltruschat ChEMBL	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
8.61999988555908	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol532	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
0.3	Datawarrior	1	0	COC(=O)c1[nH]c2ccc(Cl)cc2[nH+]1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
0.30000001	OCHEM	1	0	COC(=O)c1[nH]c2ccc(Cl)cc2[nH+]1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
9.60000038146973	QSARToolbox	0	-1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	COC(=O)c1nc2cc(Cl)ccc2[n-]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
0.300000011920929	QSARToolbox	1	0	COC(=O)c1[nH]c2ccc(Cl)cc2[nH+]1	COC(=O)c1nc2cc(Cl)ccc2[nH]1	mol13391	COC(=O)c1nc2cc(Cl)ccc2[nH]1
4.03	Datawarrior	1	0	Cn1c(CCl)[nH+]c2c(O)ccc(O)c21	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
8.4	Datawarrior	0	-1	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	Cn1c(CCl)nc2c([O-])ccc(O)c21,Cn1c(CCl)nc2c(O)ccc([O-])c21,Cn1c(CCl)[nH+]c2c([O-])ccc([O-])c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
8.3999996	OCHEM	0	-1	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	Cn1c(CCl)nc2c([O-])ccc(O)c21,Cn1c(CCl)nc2c(O)ccc([O-])c21,Cn1c(CCl)[nH+]c2c([O-])ccc([O-])c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
4.0300002	OCHEM	1	0	Cn1c(CCl)[nH+]c2c(O)ccc(O)c21	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
8.39999961853027	QSARToolbox	0	-1	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	Cn1c(CCl)nc2c([O-])ccc(O)c21,Cn1c(CCl)nc2c(O)ccc([O-])c21,Cn1c(CCl)[nH+]c2c([O-])ccc([O-])c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
4.03000020980835	QSARToolbox	1	0	Cn1c(CCl)[nH+]c2c(O)ccc(O)c21	Cn1c(CCl)[nH+]c2c([O-])ccc(O)c21,Cn1c(CCl)[nH+]c2c(O)ccc([O-])c21,Cn1c(CCl)nc2c(O)ccc(O)c21	mol13392	Cn1c(CCl)nc2c(O)ccc(O)c21
3.99	Datawarrior	1	0	Cn1c(CBr)[nH+]c2c(O)ccc(O)c21	Cn1c(CBr)[nH+]c2c(O)ccc([O-])c21,Cn1c(CBr)[nH+]c2c([O-])ccc(O)c21,Cn1c(CBr)nc2c(O)ccc(O)c21	mol13393	Cn1c(CBr)nc2c(O)ccc(O)c21
3.99000000953674	QSARToolbox	1	0	Cn1c(CBr)[nH+]c2c(O)ccc(O)c21	Cn1c(CBr)[nH+]c2c(O)ccc([O-])c21,Cn1c(CBr)[nH+]c2c([O-])ccc(O)c21,Cn1c(CBr)nc2c(O)ccc(O)c21	mol13393	Cn1c(CBr)nc2c(O)ccc(O)c21
4.63	Datawarrior	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
4.6300001	OCHEM	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
4.63000011444092	QSARToolbox	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
4.55	Datawarrior	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
4.5500002	OCHEM	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
4.55000019073486	QSARToolbox	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
6.27	Datawarrior	1	0	CCOc1ccc2[nH]c(CC)[nH+]c2c1	CCOc1ccc2[nH]c(CC)nc2c1	mol13396	CCOc1ccc2[nH]c(CC)nc2c1
8.82	Datawarrior	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
8.8199997	OCHEM	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
8.81999969482422	QSARToolbox	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
8.75	AttenGpKa training set	0	-1	CCCc1[nH+]cnc2c([O-])cccc12,CCCc1nc[nH+]c2c([O-])cccc12,CCCc1ncnc2c(O)cccc12	CCCc1ncnc2c([O-])cccc12	mol13397	CCCc1ncnc2c(O)cccc12
1.5	Datawarrior	1	0	Cn1c[nH+]cc(-c2ccccc2)c1=O	Cn1cncc(-c2ccccc2)c1=O	mol7374	Cn1cncc(-c2ccccc2)c1=O
7.8	Datawarrior	0	-1	CCc1c(-c2ccccc2)n[nH]c1O,CCc1c([O-])[nH][nH+]c1-c1ccccc1	CCc1c(-c2ccccc2)n[nH]c1[O-],CCc1c(-c2ccccc2)n[n-]c1O	mol13398	CCc1c(-c2ccccc2)n[nH]c1O
7.8000002	OCHEM	0	-1	CCc1c(-c2ccccc2)n[nH]c1O,CCc1c([O-])[nH][nH+]c1-c1ccccc1	CCc1c(-c2ccccc2)n[nH]c1[O-],CCc1c(-c2ccccc2)n[n-]c1O	mol13398	CCc1c(-c2ccccc2)n[nH]c1O
2.4	Datawarrior	1	0	Cc1cc(=[OH+])n(C)n1-c1ccccc1	Cc1cc(=O)n(C)n1-c1ccccc1	mol6844	Cc1cc(=O)n(C)n1-c1ccccc1
2.4000001	OCHEM	1	0	Cc1cc(=[OH+])n(C)n1-c1ccccc1	Cc1cc(=O)n(C)n1-c1ccccc1	mol6844	Cc1cc(=O)n(C)n1-c1ccccc1
11.3	Datawarrior	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	Cc1nn(-c2ccccc2)c([O-])c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
1.39	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccccc2)c(O)c1C	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
7.38	AttenGpKa training set	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C,Cc1nn(-c2ccccc2)c(O)c1C	Cc1nn(-c2ccccc2)c([O-])c1C	mol13399	Cc1nn(-c2ccccc2)c(O)c1C
10.9	Datawarrior	0	-1	Cc1nn(C)c(O)c1-c1ccccc1,Cc1[nH+]n(C)c([O-])c1-c1ccccc1	Cc1nn(C)c([O-])c1-c1ccccc1	mol13400	Cc1nn(C)c(O)c1-c1ccccc1
1.99	Datawarrior	1	0	Cn1c[nH+]c(=O)c(-c2ccccc2)c1	Cn1cnc(=O)c(-c2ccccc2)c1	mol7373	Cn1cnc(=O)c(-c2ccccc2)c1
12.02	Datawarrior	0	-1	Cc1ccc(C(=O)c2cc[nH]n2)cc1	Cc1ccc(C(=O)c2cc[n-]n2)cc1	mol13401	Cc1ccc(C(=O)c2cc[nH]n2)cc1
1.5	Datawarrior	1	0	COc1cc(C)n(-c2ccccc2)[nH+]1	COc1cc(C)n(-c2ccccc2)n1	mol6907	COc1cc(C)n(-c2ccccc2)n1
1.17	AttenGpKa training set	1	0	COc1cc(C)n(-c2ccccc2)[nH+]1	COc1cc(C)n(-c2ccccc2)n1	mol6907	COc1cc(C)n(-c2ccccc2)n1
7.05	Datawarrior	1	0	C[NH+](C)c1ccnc2c(O)cccc12,C[NH+](C)c1cc[nH+]c2c([O-])cccc12,CN(C)c1cc[nH+]c2c(O)cccc12	CN(C)c1cc[nH+]c2c([O-])cccc12,C[NH+](C)c1ccnc2c([O-])cccc12,CN(C)c1ccnc2c(O)cccc12	mol13402	CN(C)c1ccnc2c(O)cccc12
7.0500002	OCHEM	1	0	C[NH+](C)c1ccnc2c(O)cccc12,C[NH+](C)c1cc[nH+]c2c([O-])cccc12,CN(C)c1cc[nH+]c2c(O)cccc12	CN(C)c1cc[nH+]c2c([O-])cccc12,C[NH+](C)c1ccnc2c([O-])cccc12,CN(C)c1ccnc2c(O)cccc12	mol13402	CN(C)c1ccnc2c(O)cccc12
7.05000019073486	QSARToolbox	1	0	C[NH+](C)c1ccnc2c(O)cccc12,C[NH+](C)c1cc[nH+]c2c([O-])cccc12,CN(C)c1cc[nH+]c2c(O)cccc12	CN(C)c1cc[nH+]c2c([O-])cccc12,C[NH+](C)c1ccnc2c([O-])cccc12,CN(C)c1ccnc2c(O)cccc12	mol13402	CN(C)c1ccnc2c(O)cccc12
9.3	Datawarrior	0	-1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	Cc1cnc(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
0.7	Datawarrior	1	0	Cc1c[nH+]c(-c2ccccc2)c(O)n1,Cc1cnc(-c2ccccc2)c(O)[nH+]1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
-6.0	Datawarrior	2	1	Cc1c[nH+]c(-c2ccccc2)c(O)[nH+]1	Cc1c[nH+]c(-c2ccccc2)c(O)n1,Cc1cnc(-c2ccccc2)c(O)[nH+]1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
0.69999999	OCHEM	1	0	Cc1c[nH+]c(-c2ccccc2)c(O)n1,Cc1cnc(-c2ccccc2)c(O)[nH+]1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
9.3000002	OCHEM	0	-1	Cc1cnc(-c2ccccc2)c(O)n1,Cc1c[nH+]c(-c2ccccc2)c([O-])n1	Cc1cnc(-c2ccccc2)c([O-])n1	mol13403	Cc1cnc(-c2ccccc2)c(O)n1
1.34	Datawarrior	2	1	COc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	COc1ccc([C@@H]2CCCN2C)c[nH+]1,COc1ccc([C@@H]2CCC[NH+]2C)cn1	mol13404	COc1ccc(C2CCCN2C)cn1
1.3400000333786	QSARToolbox	2	1	COc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	COc1ccc([C@@H]2CCCN2C)c[nH+]1,COc1ccc([C@@H]2CCC[NH+]2C)cn1	mol13404	COc1ccc(C2CCCN2C)cn1
9.8	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1ncc[nH]1	[O-][S@@+](Cc1ccccc1)c1ncc[n-]1	mol13405	[O-][S+](Cc1ccccc1)c1ncc[nH]1
9.8000002	OCHEM	0	-1	[O-][S@@+](Cc1ccccc1)c1ncc[nH]1	[O-][S@@+](Cc1ccccc1)c1ncc[n-]1	mol13405	[O-][S+](Cc1ccccc1)c1ncc[nH]1
9.80000019073486	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1ncc[nH]1	[O-][S@@+](Cc1ccccc1)c1ncc[n-]1	mol13405	[O-][S+](Cc1ccccc1)c1ncc[nH]1
11.87	Datawarrior	0	-1	O=C(c1ccc(Cl)cc1)c1cc[nH]n1	O=C(c1ccc(Cl)cc1)c1cc[n-]n1	mol13406	O=C(c1ccc(Cl)cc1)c1cc[nH]n1
8.6	Datawarrior	0	-1	CN1C[C@H](O)C2=CC(=NO)C(=O)C=C21,C[NH+]1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	mol11019	CN1CC(O)C2=CC(=NO)C(=O)C=C21
8.6000004	OCHEM	0	-1	CN1C[C@H](O)C2=CC(=NO)C(=O)C=C21,C[NH+]1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	mol11019	CN1CC(O)C2=CC(=NO)C(=O)C=C21
8.60000038146973	QSARToolbox	0	-1	CN1C[C@H](O)C2=CC(=NO)C(=O)C=C21,C[NH+]1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	CN1C[C@H](O)C2=CC(=N[O-])C(=O)C=C21	mol11019	CN1CC(O)C2=CC(=NO)C(=O)C=C21
4.3	Datawarrior	0	-1	CC(=O)N1CCc2noc(O)c2CC1,CC(=O)N1CCc2[nH+]oc([O-])c2CC1	CC(=O)N1CCc2noc([O-])c2CC1	mol13407	CC(=O)N1CCc2noc(O)c2CC1
4.3000002	OCHEM	0	-1	CC(=O)N1CCc2noc(O)c2CC1,CC(=O)N1CCc2[nH+]oc([O-])c2CC1	CC(=O)N1CCc2noc([O-])c2CC1	mol13407	CC(=O)N1CCc2noc(O)c2CC1
1.94	Datawarrior	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1O	O=[N+]([O-])c1ccc2ccc[nH+]c2c1[O-],O=[N+]([O-])c1ccc2cccnc2c1O	mol13408	O=[N+]([O-])c1ccc2cccnc2c1O
1.9400001	OCHEM	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1O	O=[N+]([O-])c1ccc2ccc[nH+]c2c1[O-],O=[N+]([O-])c1ccc2cccnc2c1O	mol13408	O=[N+]([O-])c1ccc2cccnc2c1O
1.94000005722046	QSARToolbox	1	0	O=[N+]([O-])c1ccc2ccc[nH+]c2c1O	O=[N+]([O-])c1ccc2ccc[nH+]c2c1[O-],O=[N+]([O-])c1ccc2cccnc2c1O	mol13408	O=[N+]([O-])c1ccc2cccnc2c1O
2.88	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.8800001	OCHEM	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
5.97	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	O=[N+]([O-])c1ccc([O-])c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
3.68	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	O=[N+]([O-])c1ccc([O-])c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.88000011444092	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
5.77	Datawarrior	1	0	C(=C\c1cc[nH+]cc1)\c1ccccc1	C(=C\c1ccncc1)\c1ccccc1	mol13410	C(=C\c1ccncc1)\c1ccccc1
5.76999998092651	QSARToolbox	1	0	C(=C\c1cc[nH+]cc1)\c1ccccc1	C(=C\c1ccncc1)\c1ccccc1	mol13410	C(=C\c1ccncc1)\c1ccccc1
5.97	Datawarrior	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
5.88000011444092	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
5.96999979019165	QSARToolbox	1	0	C(=C/c1cc[nH+]cc1)\c1ccccc1	C(=C/c1ccncc1)\c1ccccc1	mol3788	C(=C/c1ccncc1)\c1ccccc1
4.55	Datawarrior	1	0	C(=[NH+]/c1ccccc1)\c1ccccc1	C(=N/c1ccccc1)\c1ccccc1	mol13411	C(=N/c1ccccc1)\c1ccccc1
0.92	Datawarrior	1	0	Cc1cccc([NH2+]c2ccccc2)c1	Cc1cccc(Nc2ccccc2)c1	mol13412	Cc1cccc(Nc2ccccc2)c1
0.92000002	OCHEM	1	0	Cc1cccc([NH2+]c2ccccc2)c1	Cc1cccc(Nc2ccccc2)c1	mol13412	Cc1cccc(Nc2ccccc2)c1
0.870000004768372	QSARToolbox	1	0	Cc1cccc([NH2+]c2ccccc2)c1	Cc1cccc(Nc2ccccc2)c1	mol13412	Cc1cccc(Nc2ccccc2)c1
1.16	Datawarrior	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
1.12000000476837	QSARToolbox	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
1.2	AttenGpKa training set	1	0	Cc1ccc([NH2+]c2ccccc2)cc1	Cc1ccc(Nc2ccccc2)cc1	mol13413	Cc1ccc(Nc2ccccc2)cc1
5.41	Datawarrior	1	0	c1ccc(CSc2cc[nH+]cc2)cc1	c1ccc(CSc2ccncc2)cc1	mol3631	c1ccc(CSc2ccncc2)cc1
5.4099998	OCHEM	1	0	c1ccc(CSc2cc[nH+]cc2)cc1	c1ccc(CSc2ccncc2)cc1	mol3631	c1ccc(CSc2ccncc2)cc1
2.34	Datawarrior	1	0	Clc1cccc([NH2+]c2ccccc2)c1	Clc1cccc(Nc2ccccc2)c1	mol13414	Clc1cccc(Nc2ccccc2)c1
2.3399999	OCHEM	1	0	Clc1cccc([NH2+]c2ccccc2)c1	Clc1cccc(Nc2ccccc2)c1	mol13414	Clc1cccc(Nc2ccccc2)c1
-0.416	AttenGpKa training set	1	0	Clc1cccc([NH2+]c2ccccc2)c1	Clc1cccc(Nc2ccccc2)c1	mol13414	Clc1cccc(Nc2ccccc2)c1
3.23	Datawarrior	1	0	c1ccc(CSc2cccc[nH+]2)cc1	c1ccc(CSc2ccccn2)cc1	mol3630	c1ccc(CSc2ccccn2)cc1
0.0	Datawarrior	1	0	Clc1ccc([NH2+]c2ccccc2)cc1	Clc1ccc(Nc2ccccc2)cc1	mol13415	Clc1ccc(Nc2ccccc2)cc1
0.127	AttenGpKa training set	1	0	Clc1ccc([NH2+]c2ccccc2)cc1	Clc1ccc(Nc2ccccc2)cc1	mol13415	Clc1ccc(Nc2ccccc2)cc1
1.73	Datawarrior	1	0	Brc1ccc([NH2+]c2ccccc2)cc1	Brc1ccc(Nc2ccccc2)cc1	mol13416	Brc1ccc(Nc2ccccc2)cc1
1.66	Datawarrior	2	1	[NH3+]c1ccc([I+]c2ccccc2)cc1	Nc1ccc([I+]c2ccccc2)cc1	mol13417	Nc1ccc([I+]c2ccccc2)cc1
1.6599999666214	QSARToolbox	2	1	[NH3+]c1ccc([I+]c2ccccc2)cc1	Nc1ccc([I+]c2ccccc2)cc1	mol13417	Nc1ccc([I+]c2ccccc2)cc1
1.87	Datawarrior	2	1	[NH3+]c1cccc([I+]c2ccccc2)c1	Nc1cccc([I+]c2ccccc2)c1	mol13419	Nc1cccc([I+]c2ccccc2)c1
1.87000000476837	QSARToolbox	2	1	[NH3+]c1cccc([I+]c2ccccc2)c1	Nc1cccc([I+]c2ccccc2)c1	mol13419	Nc1cccc([I+]c2ccccc2)c1
3.09	Datawarrior	1	0	FC(F)(F)c1cccc2[nH+]cccc12	FC(F)(F)c1cccc2ncccc12	mol4468	FC(F)(F)c1cccc2ncccc12
3.0899999	OCHEM	1	0	FC(F)(F)c1cccc2[nH+]cccc12	FC(F)(F)c1cccc2ncccc12	mol4468	FC(F)(F)c1cccc2ncccc12
3.1	AttenGpKa training set	1	0	FC(F)(F)c1cccc2[nH+]cccc12	FC(F)(F)c1cccc2ncccc12	mol4468	FC(F)(F)c1cccc2ncccc12
3.16	Datawarrior	1	0	FC(F)(F)c1ccc2ccc[nH+]c2c1	FC(F)(F)c1ccc2cccnc2c1	mol4469	FC(F)(F)c1ccc2cccnc2c1
3.1600001	OCHEM	1	0	FC(F)(F)c1ccc2ccc[nH+]c2c1	FC(F)(F)c1ccc2cccnc2c1	mol4469	FC(F)(F)c1ccc2cccnc2c1
2.88	Datawarrior	0	-1	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br	O=C1Cc2c1cc([N+](=O)[O-])c([O-])c2Br	mol13420	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br
2.8800001	OCHEM	0	-1	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br	O=C1Cc2c1cc([N+](=O)[O-])c([O-])c2Br	mol13420	O=C1Cc2c1cc([N+](=O)[O-])c(O)c2Br
4.87	Datawarrior	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
4.8699999	OCHEM	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
6.07999992370606	QSARToolbox	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
6.15000009536743	QSARToolbox	0	-1	O=C(O)CCc1c[nH]c2ccccc12	O=C(O)CCc1c[n-]c2ccccc12,O=C([O-])CCc1c[nH]c2ccccc12	mol13421	O=C(O)CCc1c[nH]c2ccccc12
4.67	Datawarrior	0	-1	Cc1[nH]c2ccccc2c1CC(=O)O	Cc1[n-]c2ccccc2c1CC(=O)O,Cc1[nH]c2ccccc2c1CC(=O)[O-]	mol13422	Cc1[nH]c2ccccc2c1CC(=O)O
4.6700001	OCHEM	0	-1	Cc1[nH]c2ccccc2c1CC(=O)O	Cc1[n-]c2ccccc2c1CC(=O)O,Cc1[nH]c2ccccc2c1CC(=O)[O-]	mol13422	Cc1[nH]c2ccccc2c1CC(=O)O
4.67000007629395	QSARToolbox	0	-1	Cc1[nH]c2ccccc2c1CC(=O)O	Cc1[n-]c2ccccc2c1CC(=O)O,Cc1[nH]c2ccccc2c1CC(=O)[O-]	mol13422	Cc1[nH]c2ccccc2c1CC(=O)O
7.71	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.27	Datawarrior	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.3000001907349	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
6.8600001335144	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.2700004577637	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.2799997329712	QSARToolbox	0	-1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	[O-]c1ccccc1CN1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
6.85	AttenGpKa training set	1	0	Oc1ccccc1C[NH+]1CCOCC1	Oc1ccccc1CN1CCOCC1,[O-]c1ccccc1C[NH+]1CCOCC1	mol13423	Oc1ccccc1CN1CCOCC1
10.34	Datawarrior	0	-1	Cc1[nH+]c(Cc2ccccc2)c([O-])o1,Cc1nc(Cc2ccccc2)c(O)o1	Cc1nc(Cc2ccccc2)c([O-])o1	mol13424	Cc1nc(Cc2ccccc2)c(O)o1
3.3	Datawarrior	1	0	CC(=O)Oc1cccc2ccc[nH+]c12	CC(=O)Oc1cccc2cccnc12	mol13426	CC(=O)Oc1cccc2cccnc12
3.29999995231628	QSARToolbox	1	0	CC(=O)Oc1cccc2ccc[nH+]c12	CC(=O)Oc1cccc2cccnc12	mol13426	CC(=O)Oc1cccc2cccnc12
4.9	Datawarrior	1	0	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol13427	CCSC1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C
5.40000009536743	QSARToolbox	1	0	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C	CCS[C@H]1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol13427	CCSC1[C@@H](O)[C@H]2CC(=O)C[C@@H]1N2C
5.4	Datawarrior	1	0	CCS[C@@H]1[C@@H](O)[C@@H]2CC(=O)C[C@H]1[NH+]2C	CCS[C@@H]1[C@@H](O)[C@@H]2CC(=O)C[C@H]1N2C	mol13428	CCSC1[C@@H](O)[C@@H]2CC(=O)C[C@H]1N2C
8.6	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.01	Datawarrior	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.3000001907349	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.3100004196167	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.86999988555908	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.23	AttenGpKa training set	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
12.85	Datawarrior	0	-1	O[C@@H](c1ccccc1)c1ccccn1	[O-][C@@H](c1ccccc1)c1ccccn1,O[C-](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.44	Datawarrior	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.4400001	OCHEM	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.435	OCHEM	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.40999984741211	QSARToolbox	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
4.44999980926514	QSARToolbox	1	0	O[C@@H](c1ccccc1)c1cccc[nH+]1	O[C@@H](c1ccccc1)c1ccccn1	mol13430	OC(c1ccccc1)c1ccccn1
11.34	Datawarrior	0	-1	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	C/C=C/c1ccc2cccnc2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
4.66	Datawarrior	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
4.65999984741211	QSARToolbox	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
11.24	AttenGpKa training set	0	-1	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	C/C=C/c1ccc2cccnc2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
4.76	AttenGpKa training set	1	0	C/C=C/c1ccc2ccc[nH+]c2c1O	C/C=C/c1ccc2cccnc2c1O,C/C=C/c1ccc2ccc[nH+]c2c1[O-]	mol13431	C/C=C/c1ccc2cccnc2c1O
10.07	Datawarrior	0	-1	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	C=CCc1ccc2cccnc2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
4.52	Datawarrior	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
4.51999998092651	QSARToolbox	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
9.97	AttenGpKa training set	0	-1	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	C=CCc1ccc2cccnc2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
4.62	AttenGpKa training set	1	0	C=CCc1ccc2ccc[nH+]c2c1O	C=CCc1ccc2cccnc2c1O,C=CCc1ccc2ccc[nH+]c2c1[O-]	mol13432	C=CCc1ccc2cccnc2c1O
10.0	Datawarrior	0	-1	Cc1c(O)cncc1C1CCCCC1,Cc1c([O-])c[nH+]cc1C1CCCCC1	Cc1c([O-])cncc1C1CCCCC1	mol13434	Cc1c(O)cncc1C1CCCCC1
5.6	Datawarrior	1	0	Cc1c(O)c[nH+]cc1C1CCCCC1	Cc1c(O)cncc1C1CCCCC1,Cc1c([O-])c[nH+]cc1C1CCCCC1	mol13434	Cc1c(O)cncc1C1CCCCC1
5.5999999	OCHEM	1	0	Cc1c(O)c[nH+]cc1C1CCCCC1	Cc1c(O)cncc1C1CCCCC1,Cc1c([O-])c[nH+]cc1C1CCCCC1	mol13434	Cc1c(O)cncc1C1CCCCC1
9.83	Datawarrior	1	0	C=C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	C=C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13435	C=C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
9.98	Datawarrior	1	0	C=C[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	C=C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13436	C=C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.51	Datawarrior	1	0	C=C[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	C=C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13437	C=C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
9.63	Datawarrior	1	0	C#C[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13438	C#C[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
9.73	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13439	C#C[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.29	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	C#C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13440	C#C[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
8.9	Datawarrior	1	0	COc1ccc([C@@H]2CCC[NH+]2C)cc1	COc1ccc([C@@H]2CCCN2C)cc1	mol3886	COc1ccc(C2CCCN2C)cc1
8.8999996	OCHEM	1	0	COc1ccc([C@@H]2CCC[NH+]2C)cc1	COc1ccc([C@@H]2CCCN2C)cc1	mol3886	COc1ccc(C2CCCN2C)cc1
10.05	Datawarrior	1	0	CC[C@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	CC[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol13441	CC[C@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21
10.31	Datawarrior	1	0	CC[C@]1(O)C[C@@H](C)[NH2+][C@@H]2CCCC[C@H]21	CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21	mol13442	CC[C@]1(O)C[C@@H](C)N[C@@H]2CCCC[C@H]21
9.71	Datawarrior	1	0	CC[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	CC[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol13443	CC[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21
7.08	Datawarrior	1	0	CCC[n+]1cccc2cc(O)ccc21	CCC[n+]1cccc2cc([O-])ccc21	mol13444	CCC[n+]1cccc2cc(O)ccc21
7.0799999	OCHEM	1	0	CCC[n+]1cccc2cc(O)ccc21	CCC[n+]1cccc2cc([O-])ccc21	mol13444	CCC[n+]1cccc2cc(O)ccc21
6.06	Datawarrior	1	0	CCC[n+]1cccc2c(O)cccc21	CCC[n+]1cccc2c([O-])cccc21	mol13445	CCC[n+]1cccc2c(O)cccc21
6.0599999	OCHEM	1	0	CCC[n+]1cccc2c(O)cccc21	CCC[n+]1cccc2c([O-])cccc21	mol13445	CCC[n+]1cccc2c(O)cccc21
11.715	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	[O-]c1ccc(Cl)cc1CN1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.3	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.3000002	OCHEM	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
8.30000019073486	QSARToolbox	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCC1	Oc1ccc(Cl)cc1CN1CCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCC1	mol13446	Oc1ccc(Cl)cc1CN1CCCC1
3.4	Datawarrior	1	0	O=C1NC(=[OH+])[C@@H](c2ccccc2)C1=O,O=C1NC(=[OH+])C(=O)[C@@H]1c1ccccc1,O=C1NC(=O)[C@@H](c2ccccc2)C1=[OH+]	O=C1NC(=O)[C@@H](c2ccccc2)C1=O	mol13448	O=C1NC(=O)C(c2ccccc2)C1=O
3.4000001	OCHEM	1	0	O=C1NC(=[OH+])[C@@H](c2ccccc2)C1=O,O=C1NC(=[OH+])C(=O)[C@@H]1c1ccccc1,O=C1NC(=O)[C@@H](c2ccccc2)C1=[OH+]	O=C1NC(=O)[C@@H](c2ccccc2)C1=O	mol13448	O=C1NC(=O)C(c2ccccc2)C1=O
3.27999997138977	QSARToolbox	1	0	O=C1NC(=[OH+])[C@@H](c2ccccc2)C1=O,O=C1NC(=[OH+])C(=O)[C@@H]1c1ccccc1,O=C1NC(=O)[C@@H](c2ccccc2)C1=[OH+]	O=C1NC(=O)[C@@H](c2ccccc2)C1=O	mol13448	O=C1NC(=O)C(c2ccccc2)C1=O
4.0	Datawarrior	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.8	Datawarrior	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
9.32	Datawarrior	-1	-2	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	O=C([O-])c1ccc([O-])c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
9.3199997	OCHEM	-1	-2	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	O=C([O-])c1ccc([O-])c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.4000001	OCHEM	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
4.80000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(O)c2ncccc12,O=C([O-])c1ccc(O)c2[nH+]cccc12,O=C(O)c1ccc([O-])c2[nH+]cccc12	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
9.31999969482422	QSARToolbox	-1	-2	O=C([O-])c1ccc([O-])c2[nH+]cccc12,O=C(O)c1ccc([O-])c2ncccc12,O=C([O-])c1ccc(O)c2ncccc12	O=C([O-])c1ccc([O-])c2ncccc12	mol1381	O=C(O)c1ccc(O)c2ncccc12
8.21	Datawarrior	1	0	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1[NH+]2C	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1N2C	mol13449	COC(=O)[C@@H]1[C@@H](O)C[C@H]2CC[C@@H]1N2C
8.85	Datawarrior	1	0	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1N2C	mol13450	COC(=O)[C@@H]1[C@H](O)C[C@@H]2CC[C@H]1N2C
8.49	Datawarrior	0	-1	O=[N+]([O-])c1ccc2c(O)cccc2c1	O=[N+]([O-])c1ccc2c([O-])cccc2c1	mol13451	O=[N+]([O-])c1ccc2c(O)cccc2c1
8.4899998	OCHEM	0	-1	O=[N+]([O-])c1ccc2c(O)cccc2c1	O=[N+]([O-])c1ccc2c([O-])cccc2c1	mol13451	O=[N+]([O-])c1ccc2c(O)cccc2c1
8.48999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(O)cccc2c1	O=[N+]([O-])c1ccc2c([O-])cccc2c1	mol13451	O=[N+]([O-])c1ccc2c(O)cccc2c1
8.81	Datawarrior	0	-1	O=[N+]([O-])c1ccc2ccc(O)cc2c1	O=[N+]([O-])c1ccc2ccc([O-])cc2c1	mol13452	O=[N+]([O-])c1ccc2ccc(O)cc2c1
8.8100004	OCHEM	0	-1	O=[N+]([O-])c1ccc2ccc(O)cc2c1	O=[N+]([O-])c1ccc2ccc([O-])cc2c1	mol13452	O=[N+]([O-])c1ccc2ccc(O)cc2c1
7.69	Datawarrior	0	-1	O=[N+]([O-])c1ccc2cc(O)ccc2c1	O=[N+]([O-])c1ccc2cc([O-])ccc2c1	mol13454	O=[N+]([O-])c1ccc2cc(O)ccc2c1
7.6900001	OCHEM	0	-1	O=[N+]([O-])c1ccc2cc(O)ccc2c1	O=[N+]([O-])c1ccc2cc([O-])ccc2c1	mol13454	O=[N+]([O-])c1ccc2cc(O)ccc2c1
1.93	Datawarrior	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.18	Datawarrior	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.9299999	OCHEM	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.1800003	OCHEM	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
8.18000030517578	QSARToolbox	0	-1	N[C@H](Cc1ccccc1)c1nnn[nH]1	N[C@H](Cc1ccccc1)c1nnn[n-]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
1.92999994754791	QSARToolbox	1	0	[NH3+][C@H](Cc1ccccc1)c1nnn[nH]1,N[C@H](Cc1ccccc1)c1n[nH+]n[nH]1,N[C@H](Cc1ccccc1)c1[nH]nn[nH+]1,N[C@H](Cc1ccccc1)c1nn[nH+][nH]1	N[C@H](Cc1ccccc1)c1nnn[nH]1	mol13456	NC(Cc1ccccc1)c1nnn[nH]1
9.68	Datawarrior	0	-1	COC(=O)Nc1ncnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
2.27	Datawarrior	1	0	COC(=O)Nc1nc[nH+]c2nc[nH]c12,COC(=O)Nc1ncnc2[nH+]c[nH]c12,COC(=O)Nc1[nH+]cnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[nH]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
12.1	Datawarrior	-1	-2	COC(=O)Nc1ncnc2nc[n-]c12	COC(=O)[N-]c1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
9.6800003	OCHEM	0	-1	COC(=O)Nc1ncnc2nc[nH]c12	COC(=O)Nc1ncnc2nc[n-]c12	mol13457	COC(=O)Nc1ncnc2nc[nH]c12
3.25	Datawarrior	0	-1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
3.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
-3.38	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc(-c2n[nH+]n[nH]2)c1,O=[N+]([O-])c1cccc(-c2nn[nH+][nH]2)c1,O=[N+]([O-])c1cccc(-c2[nH]nn[nH+]2)c1	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1	mol13458	O=[N+]([O-])c1cccc(-c2nnn[nH]2)c1
3.08	Datawarrior	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.0799999	OCHEM	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.07999992370605	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
-4.19	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-c2[nH]n[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-c2n[nH+][nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH][nH+]n[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2n[nH+]n[nH]2)cc1,O=[N+]([O-])c1ccc(-c2nn[nH+][nH]2)cc1,O=[N+]([O-])c1ccc(-c2[nH]nn[nH+]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
3.45	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1	O=[N+]([O-])c1ccc(-c2nnn[n-]2)cc1	mol13459	O=[N+]([O-])c1ccc(-c2nnn[nH]2)cc1
-3.92	Datawarrior	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+]nn2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
-3.9200001	OCHEM	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+]nn2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
-3.99	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-n2c[nH+]n[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+][nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+][nH+]n2)cc1	O=[N+]([O-])c1ccc(-n2cnn[nH+]2)cc1,O=[N+]([O-])c1ccc(-n2c[nH+]nn2)cc1,O=[N+]([O-])c1ccc(-n2cn[nH+]n2)cc1	mol13460	O=[N+]([O-])c1ccc(-n2cnnn2)cc1
2.98	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
2.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
3.22	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[n-]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
-3.3	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1-c1[nH]nn[nH+]1,O=[N+]([O-])c1ccccc1-c1nn[nH+][nH]1,O=[N+]([O-])c1ccccc1-c1n[nH+]n[nH]1	O=[N+]([O-])c1ccccc1-c1nnn[nH]1	mol13461	O=[N+]([O-])c1ccccc1-c1nnn[nH]1
6.73	Datawarrior	1	0	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
-0.35	Datawarrior	2	1	Nc1cc(N2CCOCC2)[nH+]c([NH3+])n1,Nc1nc(N2CCOCC2)cc([NH3+])[nH+]1,[NH3+]c1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc([NH+]2CCOCC2)n1,Nc1cc(N2CCOCC2)nc([NH3+])[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)[nH+]1,Nc1cc([NH+]2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
-0.34999999	OCHEM	2	1	Nc1cc(N2CCOCC2)[nH+]c([NH3+])n1,Nc1nc(N2CCOCC2)cc([NH3+])[nH+]1,[NH3+]c1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc([NH+]2CCOCC2)n1,Nc1cc(N2CCOCC2)nc([NH3+])[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc(N)[nH+]1,Nc1cc([NH+]2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)[nH+]1,Nc1cc([NH+]2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
6.73000001907349	QSARToolbox	1	0	Nc1cc(N2CCOCC2)nc([NH3+])n1,Nc1nc([NH3+])cc(N2CCOCC2)n1,Nc1cc([NH+]2CCOCC2)nc(N)n1,Nc1cc(N2CCOCC2)nc(N)[nH+]1,Nc1cc(N2CCOCC2)[nH+]c(N)n1	Nc1cc(N2CCOCC2)nc(N)n1	mol7309	Nc1cc(N2CCOCC2)nc(N)n1
3.86	Datawarrior	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
3.8599999	OCHEM	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
3.85999989509583	QSARToolbox	1	0	Cn1ncc2c(NCCO)[nH+]cnc21,Cn1ncc2c([NH2+]CCO)ncnc21,Cn1ncc2c(NCCO)nc[nH+]c21,Cn1[nH+]cc2c(NCCO)ncnc21	Cn1ncc2c(NCCO)ncnc21	mol13462	Cn1ncc2c(NCCO)ncnc21
7.7	Datawarrior	1	0	Nc1cc[nH+]c(-c2cccc(Cl)n2)c1,Nc1ccnc(-c2cccc(Cl)[nH+]2)c1,[NH3+]c1ccnc(-c2cccc(Cl)n2)c1	Nc1ccnc(-c2cccc(Cl)n2)c1	mol13463	Nc1ccnc(-c2cccc(Cl)n2)c1
7.6999998	OCHEM	1	0	Nc1cc[nH+]c(-c2cccc(Cl)n2)c1,Nc1ccnc(-c2cccc(Cl)[nH+]2)c1,[NH3+]c1ccnc(-c2cccc(Cl)n2)c1	Nc1ccnc(-c2cccc(Cl)n2)c1	mol13463	Nc1ccnc(-c2cccc(Cl)n2)c1
7.69999980926514	QSARToolbox	1	0	Nc1cc[nH+]c(-c2cccc(Cl)n2)c1,Nc1ccnc(-c2cccc(Cl)[nH+]2)c1,[NH3+]c1ccnc(-c2cccc(Cl)n2)c1	Nc1ccnc(-c2cccc(Cl)n2)c1	mol13463	Nc1ccnc(-c2cccc(Cl)n2)c1
7.4	Datawarrior	1	0	Nc1ccnc(-c2cc(Cl)cc[nH+]2)c1,[NH3+]c1ccnc(-c2cc(Cl)ccn2)c1,Nc1cc[nH+]c(-c2cc(Cl)ccn2)c1	Nc1ccnc(-c2cc(Cl)ccn2)c1	mol13464	Nc1ccnc(-c2cc(Cl)ccn2)c1
7.4000001	OCHEM	1	0	Nc1ccnc(-c2cc(Cl)cc[nH+]2)c1,[NH3+]c1ccnc(-c2cc(Cl)ccn2)c1,Nc1cc[nH+]c(-c2cc(Cl)ccn2)c1	Nc1ccnc(-c2cc(Cl)ccn2)c1	mol13464	Nc1ccnc(-c2cc(Cl)ccn2)c1
7.40000009536743	QSARToolbox	1	0	Nc1ccnc(-c2cc(Cl)cc[nH+]2)c1,[NH3+]c1ccnc(-c2cc(Cl)ccn2)c1,Nc1cc[nH+]c(-c2cc(Cl)ccn2)c1	Nc1ccnc(-c2cc(Cl)ccn2)c1	mol13464	Nc1ccnc(-c2cc(Cl)ccn2)c1
10.0	Datawarrior	0	-1	[O-]/N=C1\C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]N=C1C=C/C(=[NH+]\O)c2cccnc21	[O-]N=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=NO)c2ncccc21,[O-]N=C1C=C/C(=N\[O-])c2ccc[nH+]c21	mol13465	ON=C1C=C/C(=N\O)c2cccnc21
3.7	Datawarrior	1	0	ON=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=[NH+]\O)c2cccnc21,O/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]/N=C1\C=CC(=[NH+]O)c2[nH+]cccc21,[O-]N=C1C=C/C(=[NH+]\O)c2ccc[nH+]c21	[O-]/N=C1\C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=C/C(=N\O)c2ccc[nH+]c21,ON=C1C=C/C(=N\O)c2cccnc21,[O-]/N=C1\C=CC(=[NH+]O)c2ncccc21,[O-]N=C1C=C/C(=[NH+]\O)c2cccnc21	mol13465	ON=C1C=C/C(=N\O)c2cccnc21
2.21	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(CCl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1	mol13466	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1
2.21000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(CCl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1	mol13466	O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1
9.0	Datawarrior	0	-1	Cc1cc([O-])n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)n1,Cc1cc([O-])n(C2CCN(C)CC2)[nH+]1	Cc1cc([O-])n(C2CCN(C)CC2)n1	mol13467	Cc1cc(O)n(C2CCN(C)CC2)n1
6.63	Datawarrior	1	0	Cc1cc(O)n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)[nH+]1,Cc1cc([O-])n(C2CC[NH+](C)CC2)[nH+]1	Cc1cc([O-])n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)n1,Cc1cc([O-])n(C2CCN(C)CC2)[nH+]1	mol13467	Cc1cc(O)n(C2CCN(C)CC2)n1
6.6300001	OCHEM	1	0	Cc1cc(O)n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)[nH+]1,Cc1cc([O-])n(C2CC[NH+](C)CC2)[nH+]1	Cc1cc([O-])n(C2CC[NH+](C)CC2)n1,Cc1cc(O)n(C2CCN(C)CC2)n1,Cc1cc([O-])n(C2CCN(C)CC2)[nH+]1	mol13467	Cc1cc(O)n(C2CCN(C)CC2)n1
7.38	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1ncn[nH]1	[O-][S@@+](Cc1ccccc1)c1ncn[n-]1	mol13468	[O-][S+](Cc1ccccc1)c1ncn[nH]1
7.3800001	OCHEM	0	-1	[O-][S@@+](Cc1ccccc1)c1ncn[nH]1	[O-][S@@+](Cc1ccccc1)c1ncn[n-]1	mol13468	[O-][S+](Cc1ccccc1)c1ncn[nH]1
7.38000011444092	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1ncn[nH]1	[O-][S@@+](Cc1ccccc1)c1ncn[n-]1	mol13468	[O-][S+](Cc1ccccc1)c1ncn[nH]1
6.09	Datawarrior	0	-1	[O-][S@@+](Cc1ccccc1)c1cnn[nH]1	[O-][S@@+](Cc1ccccc1)c1cnn[n-]1	mol13469	[O-][S+](Cc1ccccc1)c1cnn[nH]1
6.0900002	OCHEM	0	-1	[O-][S@@+](Cc1ccccc1)c1cnn[nH]1	[O-][S@@+](Cc1ccccc1)c1cnn[n-]1	mol13469	[O-][S+](Cc1ccccc1)c1cnn[nH]1
6.09000015258789	QSARToolbox	0	-1	[O-][S@@+](Cc1ccccc1)c1cnn[nH]1	[O-][S@@+](Cc1ccccc1)c1cnn[n-]1	mol13469	[O-][S+](Cc1ccccc1)c1cnn[nH]1
3.97	Datawarrior	0	-1	[O-]n1n[nH+]c2ccc(C(F)(F)F)cc21,On1nnc2ccc(C(F)(F)F)cc21	[O-]n1nnc2ccc(C(F)(F)F)cc21	mol13470	On1nnc2ccc(C(F)(F)F)cc21
3.97000002861023	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(C(F)(F)F)cc21,On1nnc2ccc(C(F)(F)F)cc21	[O-]n1nnc2ccc(C(F)(F)F)cc21	mol13470	On1nnc2ccc(C(F)(F)F)cc21
2.21	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(CO)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1	mol13471	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1
2.21000003814697	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(CO)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1	mol13471	O=[N+]([O-])c1ccc2[nH]c(CO)nc2c1
1.59	Datawarrior	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Cl)n2)n1	mol13472	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1
1.5900000333786	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Cl)n2)n1	mol13472	O=[N+]([O-])c1n[nH]c(-n2cnc(Cl)n2)n1
1.63	Datawarrior	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Br)n2)n1	mol13473	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1
1.62999999523163	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc(Br)n2)n1	mol13473	O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1
4.83	Datawarrior	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
4.81	OCHEM	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
4.8299999	OCHEM	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
4.82999992370606	QSARToolbox	0	-1	CC(C)(C)CCC(=O)O	CC(C)(C)CCC(=O)[O-]	mol13474	CC(C)(C)CCC(=O)O
4.44	Datawarrior	0	-1	CCC/C=C(/C)C(=O)O	CCC/C=C(/C)C(=O)[O-]	mol736	CCC/C=C(/C)C(=O)O
4.74	OCHEM	0	-1	CCC/C=C(/C)C(=O)O	CCC/C=C(/C)C(=O)[O-]	mol736	CCC/C=C(/C)C(=O)O
4.44000005722046	QSARToolbox	0	-1	CCC/C=C(/C)C(=O)O	CCC/C=C(/C)C(=O)[O-]	mol736	CCC/C=C(/C)C(=O)O
5.13	Datawarrior	0	-1	CCC/C=C(\C)C(=O)O	CCC/C=C(\C)C(=O)[O-]	mol10004	CCC/C=C(\C)C(=O)O
5.13000011444092	QSARToolbox	0	-1	CCC/C=C(\C)C(=O)O	CCC/C=C(\C)C(=O)[O-]	mol10004	CCC/C=C(\C)C(=O)O
4.8	Datawarrior	0	-1	C=C(CCCC)C(=O)O	C=C(CCCC)C(=O)[O-]	mol10003	C=C(CCCC)C(=O)O
4.8000002	OCHEM	0	-1	C=C(CCCC)C(=O)O	C=C(CCCC)C(=O)[O-]	mol10003	C=C(CCCC)C(=O)O
4.80000019073486	QSARToolbox	0	-1	C=C(CCCC)C(=O)O	C=C(CCCC)C(=O)[O-]	mol10003	C=C(CCCC)C(=O)O
12.8	Datawarrior	0	-1	CC[C@H](CC(C)C)OO	CC[C@H](CC(C)C)O[O-]	mol13475	CCC(CC(C)C)OO
12.8000001907349	QSARToolbox	0	-1	CC[C@H](CC(C)C)OO	CC[C@H](CC(C)C)O[O-]	mol13475	CCC(CC(C)C)OO
3.82	Datawarrior	0	-1	CCCS[C@H](C)C(=O)O	CCCS[C@H](C)C(=O)[O-]	mol13476	CCCSC(C)C(=O)O
3.8199999	OCHEM	0	-1	CCCS[C@H](C)C(=O)O	CCCS[C@H](C)C(=O)[O-]	mol13476	CCCSC(C)C(=O)O
3.8199999332428	QSARToolbox	0	-1	CCCS[C@H](C)C(=O)O	CCCS[C@H](C)C(=O)[O-]	mol13476	CCCSC(C)C(=O)O
3.56	Datawarrior	0	-1	CC(C)P(=O)(O)C(C)C	CC(C)P(=O)([O-])C(C)C	mol13478	CC(C)P(=O)(O)C(C)C
3.5599999	OCHEM	0	-1	CC(C)P(=O)(O)C(C)C	CC(C)P(=O)([O-])C(C)C	mol13478	CC(C)P(=O)(O)C(C)C
3.55999994277954	QSARToolbox	0	-1	CC(C)P(=O)(O)C(C)C	CC(C)P(=O)([O-])C(C)C	mol13478	CC(C)P(=O)(O)C(C)C
3.78	Datawarrior	0	-1	CC(C)S[C@H](C)C(=O)O	CC(C)S[C@H](C)C(=O)[O-]	mol13479	CC(C)SC(C)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(C)S[C@H](C)C(=O)O	CC(C)S[C@H](C)C(=O)[O-]	mol13479	CC(C)SC(C)C(=O)O
5.4	Datawarrior	0	-1	CC[Si](C)(C)CC(=O)O	CC[Si](C)(C)CC(=O)[O-]	mol13480	CC[Si](C)(C)CC(=O)O
5.4000001	OCHEM	0	-1	CC[Si](C)(C)CC(=O)O	CC[Si](C)(C)CC(=O)[O-]	mol13480	CC[Si](C)(C)CC(=O)O
5.40000009536743	QSARToolbox	0	-1	CC[Si](C)(C)CC(=O)O	CC[Si](C)(C)CC(=O)[O-]	mol13480	CC[Si](C)(C)CC(=O)O
4.91	Datawarrior	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
4.9099998	OCHEM	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
4.90999984741211	QSARToolbox	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
4.907	AttenGpKa training set	0	-1	C[Si](C)(C)CCC(=O)O	C[Si](C)(C)CCC(=O)[O-]	mol13481	C[Si](C)(C)CCC(=O)O
2.21	Datawarrior	0	-1	C[Si](C)(C)C#CC(=O)O	C[Si](C)(C)C#CC(=O)[O-]	mol13482	C[Si](C)(C)C#CC(=O)O
2.21000003814697	QSARToolbox	0	-1	C[Si](C)(C)C#CC(=O)O	C[Si](C)(C)C#CC(=O)[O-]	mol13482	C[Si](C)(C)C#CC(=O)O
2.205	AttenGpKa training set	0	-1	C[Si](C)(C)C#CC(=O)O	C[Si](C)(C)C#CC(=O)[O-]	mol13482	C[Si](C)(C)C#CC(=O)O
2.3	Datawarrior	0	-1	CC(C)(C)C(=O)C(=O)O	CC(C)(C)C(=O)C(=O)[O-]	mol13483	CC(C)(C)C(=O)C(=O)O
2.29999995231628	QSARToolbox	0	-1	CC(C)(C)C(=O)C(=O)O	CC(C)(C)C(=O)C(=O)[O-]	mol13483	CC(C)(C)C(=O)C(=O)O
1.52	AttenGpKa training set	0	-1	CC(C)(C)C(=O)C(=O)O	CC(C)(C)C(=O)C(=O)[O-]	mol13483	CC(C)(C)C(=O)C(=O)O
9.51	Datawarrior	0	-1	CCOC(=O)/C=C(/C)O	CCOC(=O)/C=C(/C)[O-]	mol13484	CCOC(=O)/C=C(/C)O
9.433333333	AttenGpKa training set	0	-1	CCOC(=O)/C=C(/C)O	CCOC(=O)/C=C(/C)[O-]	mol13484	CCOC(=O)/C=C(/C)O
4.6	Datawarrior	0	-1	CC(=O)C(C=O)C(C)=O	CC(=O)[C-](C=O)C(C)=O,[CH2-]C(=O)C(C=O)C(C)=O	mol13485	CC(=O)C(C=O)C(C)=O
4.5999999	OCHEM	0	-1	CC(=O)C(C=O)C(C)=O	CC(=O)[C-](C=O)C(C)=O,[CH2-]C(=O)C(C=O)C(C)=O	mol13485	CC(=O)C(C=O)C(C)=O
10.09	Datawarrior	1	0	C[NH+](C)CC(C)(C)CN,CN(C)CC(C)(C)C[NH3+]	CN(C)CC(C)(C)CN	mol13487	CN(C)CC(C)(C)CN
7.4	Datawarrior	2	1	C[NH+](C)CC(C)(C)C[NH3+]	C[NH+](C)CC(C)(C)CN,CN(C)CC(C)(C)C[NH3+]	mol13487	CN(C)CC(C)(C)CN
7.67000007629395	QSARToolbox	2	1	C[NH+](C)CC(C)(C)C[NH3+]	C[NH+](C)CC(C)(C)CN,CN(C)CC(C)(C)C[NH3+]	mol13487	CN(C)CC(C)(C)CN
8.3	Datawarrior	1	0	CCCC[NH2+]CCC#N	CCCCNCCC#N	mol13488	CCCCNCCC#N
8.3000002	OCHEM	1	0	CCCC[NH2+]CCC#N	CCCCNCCC#N	mol13488	CCCCNCCC#N
8.30000019073486	QSARToolbox	1	0	CCCC[NH2+]CCC#N	CCCCNCCC#N	mol13488	CCCCNCCC#N
7.3	Datawarrior	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
7.3000002	OCHEM	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
7.15000009536743	QSARToolbox	2	1	CC[NH+](C)[NH+](CC)CC	CCN(C)[NH+](CC)CC,CCN(CC)[NH+](C)CC	mol13489	CCN(C)N(CC)CC
2.6	Datawarrior	0	-1	NC(=O)NOCC(=O)O	NC(=O)NOCC(=O)[O-]	mol13490	NC(=O)NOCC(=O)O
2.5999999	OCHEM	0	-1	NC(=O)NOCC(=O)O	NC(=O)NOCC(=O)[O-]	mol13490	NC(=O)NOCC(=O)O
2.59999990463257	QSARToolbox	0	-1	NC(=O)NOCC(=O)O	NC(=O)NOCC(=O)[O-]	mol13490	NC(=O)NOCC(=O)O
4.1	Datawarrior	0	-1	CCC([N+](=O)[O-])=[N+]([O-])O	CCC([N+](=O)[O-])=[N+]([O-])[O-]	mol13491	CCC([N+](=O)[O-])=[N+]([O-])O
4.0999999	OCHEM	0	-1	CCC([N+](=O)[O-])=[N+]([O-])O	CCC([N+](=O)[O-])=[N+]([O-])[O-]	mol13491	CCC([N+](=O)[O-])=[N+]([O-])O
4.09999990463257	QSARToolbox	0	-1	CCC([N+](=O)[O-])=[N+]([O-])O	CCC([N+](=O)[O-])=[N+]([O-])[O-]	mol13491	CCC([N+](=O)[O-])=[N+]([O-])O
8.5	Datawarrior	0	-1	CC(C)=NNS(C)(=O)=O	CC(C)=N[N-]S(C)(=O)=O	mol13492	CC(C)=NNS(C)(=O)=O
8.0	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol13493	CC(C)CC(N)C(N)=O
7.84	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol13493	CC(C)CC(N)C(N)=O
7.9200001	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(N)=O	CC(C)C[C@H](N)C(N)=O	mol13493	CC(C)CC(N)C(N)=O
11.2	Datawarrior	0	-1	CC(CC[NH+](C)C)=N[O-],CC(CCN(C)C)=NO	CC(CCN(C)C)=N[O-]	mol13494	CC(CCN(C)C)=NO
11.1999998092651	QSARToolbox	0	-1	CC(CC[NH+](C)C)=N[O-],CC(CCN(C)C)=NO	CC(CCN(C)C)=N[O-]	mol13494	CC(CCN(C)C)=NO
2.02	Datawarrior	2	1	NC(=[OH+])C[C@@H]([NH3+])C(=O)O,NC(=[OH+])C[C@@H](N)C(O)=[OH+],NC(=O)C[C@@H]([NH3+])C(O)=[OH+]	NC(=O)C[C@@H]([NH3+])C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
8.93	Datawarrior	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.14	Datawarrior	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
8.79	Datawarrior	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
11.85	Datawarrior	-1	-2	NC(=O)C[C@@H](N)C(=O)[O-]	[NH-]C(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.82	OCHEM	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
2.01999998092651	QSARToolbox	2	1	NC(=[OH+])C[C@@H]([NH3+])C(=O)O,NC(=[OH+])C[C@@H](N)C(O)=[OH+],NC(=O)C[C@@H]([NH3+])C(O)=[OH+]	NC(=O)C[C@@H]([NH3+])C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
2.09999990463257	QSARToolbox	1	0	NC(=O)C[C@@H]([NH3+])C(=O)O	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	mol13495	NC(=O)CC(N)C(=O)O
8.81999969482422	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
8.72999954223633	QSARToolbox	0	-1	NC(=O)C[C@@H]([NH3+])C(=O)[O-],NC(=O)C[C@@H](N)C(=O)O	NC(=O)C[C@@H](N)C(=O)[O-]	mol13495	NC(=O)CC(N)C(=O)O
7.95	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol13496	NC(=O)C(N)CC(=O)O
8.02	Datawarrior	0	-1	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	NC(=O)[C@@H](N)CC(=O)[O-]	mol13496	NC(=O)C(N)CC(=O)O
2.97	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CC(=O)O	NC(=O)[C@@H]([NH3+])CC(=O)[O-],NC(=O)[C@@H](N)CC(=O)O	mol13496	NC(=O)C(N)CC(=O)O
9.86	Datawarrior	0	-1	C[C@H](C(N)=O)S(N)(=O)=O	C[C@H](C(N)=O)S([NH-])(=O)=O	mol13497	CC(C(N)=O)S(N)(=O)=O
9.8599997	OCHEM	0	-1	C[C@H](C(N)=O)S(N)(=O)=O	C[C@H](C(N)=O)S([NH-])(=O)=O	mol13497	CC(C(N)=O)S(N)(=O)=O
9.85999965667725	QSARToolbox	0	-1	C[C@H](C(N)=O)S(N)(=O)=O	C[C@H](C(N)=O)S([NH-])(=O)=O	mol13497	CC(C(N)=O)S(N)(=O)=O
10.74	Datawarrior	1	0	C#CCCCCCC[NH3+]	C#CCCCCCCN	mol13498	C#CCCCCCCN
10.7399997711182	QSARToolbox	1	0	C#CCCCCCC[NH3+]	C#CCCCCCCN	mol13498	C#CCCCCCCN
10.77	Datawarrior	1	0	CC[C@H](C)[NH2+]CC(C)C	CC[C@H](C)NCC(C)C	mol13499	CCC(C)NCC(C)C
11.44	Datawarrior	1	0	CC[NH+](C(C)C)C(C)C	CCN(C(C)C)C(C)C	mol13500	CCN(C(C)C)C(C)C
11.4399995803833	QSARToolbox	1	0	CC[NH+](C(C)C)C(C)C	CCN(C(C)C)C(C)C	mol13500	CCN(C(C)C)C(C)C
10.5	AttenGpKa training set	1	0	CC[NH+](C(C)C)C(C)C	CCN(C(C)C)C(C)C	mol13500	CCN(C(C)C)C(C)C
9.62	Datawarrior	1	0	CC[NH+](CC)CCSC	CCN(CC)CCSC	mol13501	CCN(CC)CCSC
9.6199999	OCHEM	1	0	CC[NH+](CC)CCSC	CCN(CC)CCSC	mol13501	CCN(CC)CCSC
3.5	Datawarrior	0	-1	O=C([O-])CC(=O)/C=[NH+]/O,O=C(O)CC(=O)/C=N/O	O=C(O)CC(=O)/C=N/[O-],O=C([O-])CC(=O)/C=N/O	mol13503	O=C(O)CC(=O)/C=N/O
8.7	Datawarrior	-1	-2	O=C(O)CC(=O)/C=N/[O-],O=C([O-])CC(=O)/C=N/O	O=C([O-])CC(=O)/C=N/[O-]	mol13503	O=C(O)CC(=O)/C=N/O
9.54	Datawarrior	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
3.9	OCHEM	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
2.01	OCHEM	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
10.0	OCHEM	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
3.8	OCHEM	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
9.5	OCHEM	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
3.90000009536743	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
1.99000000953674	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
2.08999991416931	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
1.95000004768372	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
3.71000003814697	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
9.51000022888184	QSARToolbox	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
1.9099999666214	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)O	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	mol112	NC(CC(=O)O)C(=O)O
3.86999988555908	QSARToolbox	0	-1	N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
9.67	Settimo	-1	-2	N[C@H](CC(=O)[O-])C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)[O-],N[C@H](CC(=O)O)C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)[O-]	mol112	NC(CC(=O)O)C(=O)O
4.04	Datawarrior	0	-1	CC(C)(C#N)CC(=O)O	CC(C)(C#N)CC(=O)[O-]	mol13504	CC(C)(C#N)CC(=O)O
4.03999996185303	QSARToolbox	0	-1	CC(C)(C#N)CC(=O)O	CC(C)(C#N)CC(=O)[O-]	mol13504	CC(C)(C#N)CC(=O)O
8.7	Datawarrior	1	0	C=C(C)C(=O)OCC[NH3+]	C=C(C)C(=O)OCCN	mol13505	C=C(C)C(=O)OCCN
8.6999998	OCHEM	1	0	C=C(C)C(=O)OCC[NH3+]	C=C(C)C(=O)OCCN	mol13505	C=C(C)C(=O)OCCN
8.69999980926514	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH3+]	C=C(C)C(=O)OCCN	mol13505	C=C(C)C(=O)OCCN
8.9	Datawarrior	0	-1	CC(C)=CC(=O)/C=N/O	CC(C)=CC(=O)/C=N/[O-]	mol13506	CC(C)=CC(=O)/C=N/O
8.88	Datawarrior	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
9.1	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.8800001	OCHEM	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.10000038146973	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.5	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.21000003814697	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.89	AttenGpKa training set	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
9.94	Datawarrior	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
9.9399996	OCHEM	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
11.3999996185303	QSARToolbox	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
9.9399995803833	QSARToolbox	0	-1	CN(O)C(=O)C(C)(C)C	CN([O-])C(=O)C(C)(C)C	mol13508	CN(O)C(=O)C(C)(C)C
3.04	Datawarrior	0	-1	CC(C)=C(C#N)C(=O)O	CC(C)=C(C#N)C(=O)[O-]	mol13509	CC(C)=C(C#N)C(=O)O
3.03999996185303	QSARToolbox	0	-1	CC(C)=C(C#N)C(=O)O	CC(C)=C(C#N)C(=O)[O-]	mol13509	CC(C)=C(C#N)C(=O)O
7.71	Datawarrior	1	0	CCOC(=O)[C@H]([NH3+])CC	CCOC(=O)[C@H](N)CC	mol5270	CCOC(=O)C(N)CC
2.21	Datawarrior	1	0	CCC[NH2+][C@H](C)C(=O)O	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	mol13510	CCCNC(C)C(=O)O
10.19	Datawarrior	0	-1	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	CCCN[C@H](C)C(=O)[O-]	mol13510	CCCNC(C)C(=O)O
10.2	OCHEM	0	-1	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	CCCN[C@H](C)C(=O)[O-]	mol13510	CCCNC(C)C(=O)O
2.21000003814697	QSARToolbox	1	0	CCC[NH2+][C@H](C)C(=O)O	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	mol13510	CCCNC(C)C(=O)O
1.19000005722046	QSARToolbox	1	0	CCC[NH2+][C@H](C)C(=O)O	CCC[NH2+][C@H](C)C(=O)[O-],CCCN[C@H](C)C(=O)O	mol13510	CCCNC(C)C(=O)O
2.29	Datawarrior	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
2.39	Datawarrior	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
9.89	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
9.76	Datawarrior	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.3399999	OCHEM	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
9.8249998	OCHEM	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.3295	OCHEM	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
9.8	OCHEM	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol13511	CCCCC(N)C(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
2.33999991416931	QSARToolbox	1	0	CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol13511	CCCCC(N)C(=O)O
2.46	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
2.54	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.76	Datawarrior	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
9.62	Datawarrior	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.38	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.61	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.5	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.6899996	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.3275	OCHEM	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.7	OCHEM	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
2.32999992370605	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
3.29999995231628	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)O	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	mol7	CC(C)CC(N)C(=O)O
9.60000038146973	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)[O-],CC(C)C[C@H](N)C(=O)O	CC(C)C[C@H](N)C(=O)[O-]	mol7	CC(C)CC(N)C(=O)O
2.26	Datawarrior	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.62	Datawarrior	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.2850001	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.6949997	OCHEM	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.325	OCHEM	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.8	OCHEM	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC[C@H](C)[C@H]([NH3+])C(=O)O	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.76	AttenGpKa training set	0	-1	CC[C@H](C)[C@H](N)C(=O)O,CC[C@H](C)[C@H]([NH3+])C(=O)[O-]	CC[C@H](C)[C@H](N)C(=O)[O-]	mol13512	CCC(C)C(N)C(=O)O
9.9	Datawarrior	0	-1	C[NH2+][C@@H](C(=O)[O-])C(C)C,CN[C@@H](C(=O)O)C(C)C	CN[C@@H](C(=O)[O-])C(C)C	mol13513	CNC(C(=O)O)C(C)C
9.8999996	OCHEM	0	-1	C[NH2+][C@@H](C(=O)[O-])C(C)C,CN[C@@H](C(=O)O)C(C)C	CN[C@@H](C(=O)[O-])C(C)C	mol13513	CNC(C(=O)O)C(C)C
9.89999961853027	QSARToolbox	0	-1	C[NH2+][C@@H](C(=O)[O-])C(C)C,CN[C@@H](C(=O)O)C(C)C	CN[C@@H](C(=O)[O-])C(C)C	mol13513	CNC(C(=O)O)C(C)C
11.03	Datawarrior	0	-1	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	CCNCCCC(=O)[O-]	mol13514	CCNCCCC(=O)O
3.92	Datawarrior	1	0	CC[NH2+]CCCC(=O)O	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	mol13514	CCNCCCC(=O)O
3.9200001	OCHEM	1	0	CC[NH2+]CCCC(=O)O	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	mol13514	CCNCCCC(=O)O
3.92000007629395	QSARToolbox	1	0	CC[NH2+]CCCC(=O)O	CC[NH2+]CCCC(=O)[O-],CCNCCCC(=O)O	mol13514	CCNCCCC(=O)O
7.56	Datawarrior	0	-1	CNS(=O)(=O)C(F)(F)F	C[N-]S(=O)(=O)C(F)(F)F	mol13515	CNS(=O)(=O)C(F)(F)F
7.5599999	OCHEM	0	-1	CNS(=O)(=O)C(F)(F)F	C[N-]S(=O)(=O)C(F)(F)F	mol13515	CNS(=O)(=O)C(F)(F)F
7.55999994277954	QSARToolbox	0	-1	CNS(=O)(=O)C(F)(F)F	C[N-]S(=O)(=O)C(F)(F)F	mol13515	CNS(=O)(=O)C(F)(F)F
10.0	Datawarrior	1	0	C[C@H](O)C[NH2+]C(C)(C)C	C[C@H](O)CNC(C)(C)C	mol3199	CC(O)CNC(C)(C)C
9.69	Datawarrior	1	0	COC[C@@H](C)C[NH+](C)C	COC[C@@H](C)CN(C)C	mol13516	COCC(C)CN(C)C
9.6899996	OCHEM	1	0	COC[C@@H](C)C[NH+](C)C	COC[C@@H](C)CN(C)C	mol13516	COCC(C)CN(C)C
11.6	Datawarrior	0	-1	CCCCCC/C=N/O	CCCCCC/C=N/[O-]	mol13517	CCCCCC/C=N/O
11.52	Datawarrior	0	-1	CCNC(=S)OC(C)C	CC[N-]C(=S)OC(C)C	mol9921	CCNC(=S)OC(C)C
11.5200004577637	QSARToolbox	0	-1	CCNC(=S)OC(C)C	CC[N-]C(=S)OC(C)C	mol9921	CCNC(=S)OC(C)C
3.16	Datawarrior	1	0	CC(=O)N(C)CC(O)=[OH+],CC(=[OH+])N(C)CC(=O)O	CC(=O)N(C)CC(=O)O	mol13518	CC(=O)N(C)CC(=O)O
3.1600001	OCHEM	1	0	CC(=O)N(C)CC(O)=[OH+],CC(=[OH+])N(C)CC(=O)O	CC(=O)N(C)CC(=O)O	mol13518	CC(=O)N(C)CC(=O)O
3.49000000953674	QSARToolbox	0	-1	CC(=O)N(C)CC(=O)O	CC(=O)N(C)CC(=O)[O-]	mol13518	CC(=O)N(C)CC(=O)O
3.08999991416931	QSARToolbox	1	0	CC(=O)N(C)CC(O)=[OH+],CC(=[OH+])N(C)CC(=O)O	CC(=O)N(C)CC(=O)O	mol13518	CC(=O)N(C)CC(=O)O
4.59	Datawarrior	0	-1	C[C@@H](CC(=O)O)C(N)=O	C[C@@H](CC(=O)[O-])C(N)=O	mol13519	CC(CC(=O)O)C(N)=O
4.5900002	OCHEM	0	-1	C[C@@H](CC(=O)O)C(N)=O	C[C@@H](CC(=O)[O-])C(N)=O	mol13519	CC(CC(=O)O)C(N)=O
4.59000015258789	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(N)=O	C[C@@H](CC(=O)[O-])C(N)=O	mol13519	CC(CC(=O)O)C(N)=O
9.64	Datawarrior	0	-1	CCOC(=O)C(C)=NO	CCOC(=O)C(C)=N[O-]	mol13520	CCOC(=O)C(C)=NO
9.6400003	OCHEM	0	-1	CCOC(=O)C(C)=NO	CCOC(=O)C(C)=N[O-]	mol13520	CCOC(=O)C(C)=NO
3.98	Datawarrior	0	-1	CNC(=O)/C=C\C(=O)O	CNC(=O)/C=C\C(=O)[O-]	mol13521	CNC(=O)/C=C\C(=O)O
4.0	QSARToolbox	0	-1	CNC(=O)/C=C\C(=O)O	CNC(=O)/C=C\C(=O)[O-]	mol13521	CNC(=O)/C=C\C(=O)O
10.24	Datawarrior	1	0	CNCCN(C)CC[NH3+],CNCC[NH+](C)CCN,C[NH2+]CCN(C)CCN	CNCCN(C)CCN	mol13522	CNCCN(C)CCN
3.38	Datawarrior	3	2	C[NH2+]CC[NH+](C)CC[NH3+]	C[NH2+]CC[NH+](C)CCN,CNCC[NH+](C)CC[NH3+],C[NH2+]CCN(C)CC[NH3+]	mol13522	CNCCN(C)CCN
9.68	Datawarrior	2	1	C[NH2+]CC[NH+](C)CCN,CNCC[NH+](C)CC[NH3+],C[NH2+]CCN(C)CC[NH3+]	CNCCN(C)CC[NH3+],CNCC[NH+](C)CCN,C[NH2+]CCN(C)CCN	mol13522	CNCCN(C)CCN
3.38000011444092	QSARToolbox	3	2	C[NH2+]CC[NH+](C)CC[NH3+]	C[NH2+]CC[NH+](C)CCN,CNCC[NH+](C)CC[NH3+],C[NH2+]CCN(C)CC[NH3+]	mol13522	CNCCN(C)CCN
10.6	Datawarrior	1	0	CCN(CC)/[NH+]=C(\C)N,CC[NH+](CC)/N=C(\C)N	CCN(CC)/N=C(\C)N	mol13523	CCN(CC)/N=C(\C)N
10.6000003814697	QSARToolbox	1	0	CCN(CC)/[NH+]=C(\C)N,CC[NH+](CC)/N=C(\C)N	CCN(CC)/N=C(\C)N	mol13523	CCN(CC)/N=C(\C)N
9.91	Datawarrior	1	0	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	CN(C)CCNCCN	mol13524	CN(C)CCNCCN
4.36	Datawarrior	3	2	C[NH+](C)CC[NH2+]CC[NH3+]	CN(C)CC[NH2+]CC[NH3+],C[NH+](C)CC[NH2+]CCN,C[NH+](C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
9.12	Datawarrior	2	1	CN(C)CC[NH2+]CC[NH3+],C[NH+](C)CC[NH2+]CCN,C[NH+](C)CCNCC[NH3+]	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
9.9099998	OCHEM	1	0	CN(C)CC[NH2+]CCN,C[NH+](C)CCNCCN,CN(C)CCNCC[NH3+]	CN(C)CCNCCN	mol13524	CN(C)CCNCCN
4.3600001335144	QSARToolbox	3	2	C[NH+](C)CC[NH2+]CC[NH3+]	CN(C)CC[NH2+]CC[NH3+],C[NH+](C)CC[NH2+]CCN,C[NH+](C)CCNCC[NH3+]	mol13524	CN(C)CCNCCN
7.0	Datawarrior	1	0	NC(=O)C[C@@H]([NH3+])C(N)=O	NC(=O)C[C@@H](N)C(N)=O	mol13525	NC(=O)CC(N)C(N)=O
1.9	Datawarrior	0	-1	N#CC(O)=C(C#N)C#N	N#CC([O-])=C(C#N)C#N	mol13526	N#CC(O)=C(C#N)C#N
6.89	Datawarrior	2	1	C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C	CN1[C@@H]2CC[C@@H](C2)[NH+]1C	mol13527	CN1C2CCC(C2)N1C
6.8899999	OCHEM	2	1	C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C	CN1[C@@H]2CC[C@@H](C2)[NH+]1C	mol13527	CN1C2CCC(C2)N1C
6.8899998664856	QSARToolbox	2	1	C[NH+]1[C@@H]2CC[C@@H](C2)[NH+]1C	CN1[C@@H]2CC[C@@H](C2)[NH+]1C	mol13527	CN1C2CCC(C2)N1C
11.7	Datawarrior	0	-1	C1CN=C2NCC[C@@H]2C1	C1CN=C2[N-]CC[C@@H]2C1	mol13528	C1CN=C2NCCC2C1
5.36	Datawarrior	1	0	Cc1csc2[nH+]ccn12	Cc1csc2nccn12	mol13529	Cc1csc2nccn12
5.3600001	OCHEM	1	0	Cc1csc2[nH+]ccn12	Cc1csc2nccn12	mol13529	Cc1csc2nccn12
5.3600001335144	QSARToolbox	1	0	Cc1csc2[nH+]ccn12	Cc1csc2nccn12	mol13529	Cc1csc2nccn12
9.81	Datawarrior	1	0	CC1=CSC2=[NH+]CCN12	CC1=CSC2=NCCN12	mol13530	CC1=CSC2=NCCN12
9.8100004	OCHEM	1	0	CC1=CSC2=[NH+]CCN12	CC1=CSC2=NCCN12	mol13530	CC1=CSC2=NCCN12
9.8100004196167	QSARToolbox	1	0	CC1=CSC2=[NH+]CCN12	CC1=CSC2=NCCN12	mol13530	CC1=CSC2=NCCN12
5.49	Datawarrior	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
4.9	OCHEM	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
5.4899998	OCHEM	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
5.46	AttenGpKa training set	1	0	c1ccc2c(c1)CC[NH2+]2	c1ccc2c(c1)CCN2	mol13531	c1ccc2c(c1)CCN2
6.47	Datawarrior	1	0	c1ccc([C@@H]2C[NH2+]2)cc1	c1ccc([C@@H]2CN2)cc1	mol13532	c1ccc(C2CN2)cc1
6.4699998	OCHEM	1	0	c1ccc([C@@H]2C[NH2+]2)cc1	c1ccc([C@@H]2CN2)cc1	mol13532	c1ccc(C2CN2)cc1
6.46999979019165	QSARToolbox	1	0	c1ccc([C@@H]2C[NH2+]2)cc1	c1ccc([C@@H]2CN2)cc1	mol13532	c1ccc(C2CN2)cc1
11.29	Datawarrior	1	0	C[C@H]1C[NH+]2CCC1CC2	C[C@H]1CN2CCC1CC2	mol13533	CC1CN2CCC1CC2
11.289999961853	QSARToolbox	1	0	C[C@H]1C[NH+]2CCC1CC2	C[C@H]1CN2CCC1CC2	mol13533	CC1CN2CCC1CC2
8.31	Datawarrior	1	0	CC(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)N1[C@@H]2CCC[C@@H]21	mol13534	CC(C)N1C2CCCC21
8.3100004	OCHEM	1	0	CC(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)N1[C@@H]2CCC[C@@H]21	mol13534	CC(C)N1C2CCCC21
8.3100004196167	QSARToolbox	1	0	CC(C)[NH+]1[C@@H]2CCC[C@@H]21	CC(C)N1[C@@H]2CCC[C@@H]21	mol13534	CC(C)N1C2CCCC21
11.33	Datawarrior	1	0	C[C@@H]1CC2CC[NH+]1CC2	C[C@@H]1CC2CCN1CC2	mol13535	CC1CC2CCN1CC2
11.3299999237061	QSARToolbox	1	0	C[C@@H]1CC2CC[NH+]1CC2	C[C@@H]1CC2CCN1CC2	mol13535	CC1CC2CCN1CC2
10.59	Datawarrior	1	0	C[C@@H]1CC[NH+]2CC=C[C@H]12	C[C@@H]1CCN2CC=C[C@H]12	mol13536	C[C@@H]1CCN2CC=C[C@H]12
12.02	Datawarrior	1	0	C[C@@H]1CC[C@@H]2CCC[NH+]21	C[C@@H]1CC[C@@H]2CCCN21	mol13537	C[C@@H]1CC[C@@H]2CCCN21
11.74	Datawarrior	1	0	C[C@H]1CC[C@@H]2CCC[NH+]21	C[C@H]1CC[C@@H]2CCCN21	mol13538	C[C@H]1CC[C@@H]2CCCN21
6.98	Datawarrior	1	0	Cl[C@H]1CC2CC[NH+]1CC2	Cl[C@H]1CC2CCN1CC2	mol13539	ClC1CC2CCN1CC2
6.98000001907349	QSARToolbox	1	0	Cl[C@H]1CC2CC[NH+]1CC2	Cl[C@H]1CC2CCN1CC2	mol13539	ClC1CC2CCN1CC2
8.79	Datawarrior	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.57999992370606	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85000038146973	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.85999965667725	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
9.0	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.96000003814697	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
7.80000019073486	QSARToolbox	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
8.82	AttenGpKa training set	1	0	Cl[C@@H]1C[NH+]2CCC1CC2	Cl[C@@H]1CN2CCC1CC2	mol13540	ClC1CN2CCC1CC2
1.38	Datawarrior	1	0	c1ccc2sc[nH+]c2c1	c1ccc2scnc2c1	mol13541	c1ccc2scnc2c1
1.305	AttenGpKa training set	1	0	c1ccc2sc[nH+]c2c1	c1ccc2scnc2c1	mol13541	c1ccc2scnc2c1
9.63	Datawarrior	0	-1	O=C1NC(=O)[C@@H]2CC[C@H]12	O=C1[N-]C(=O)[C@@H]2CC[C@H]12	mol13542	O=C1NC(=O)C2CCC12
9.6300001	OCHEM	0	-1	O=C1NC(=O)[C@@H]2CC[C@H]12	O=C1[N-]C(=O)[C@@H]2CC[C@H]12	mol13542	O=C1NC(=O)C2CCC12
9.63000011444092	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CC[C@H]12	O=C1[N-]C(=O)[C@@H]2CC[C@H]12	mol13542	O=C1NC(=O)C2CCC12
7.27	Datawarrior	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.15000009536743	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.46000003814697	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.5	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
6.92999982833862	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.19999980926514	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.09999990463257	QSARToolbox	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
7.203333333	AttenGpKa training set	1	0	O=C1C[NH+]2CCC1CC2	O=C1CN2CCC1CC2	mol13543	O=C1CN2CCC1CC2
9.93	Datawarrior	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.9300003	OCHEM	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.80000019073486	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.039999961853	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.0200004577637	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.47999954223633	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.53999996185303	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.90999984741211	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
10.1000003814697	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.69999980926514	QSARToolbox	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
9.7625	AttenGpKa training set	1	0	O[C@@H]1C[NH+]2CCC1CC2	O[C@@H]1CN2CCC1CC2	mol13544	OC1CN2CCC1CC2
6.1	Datawarrior	1	0	c1cc2[nH]c[nH+]c2cn1,c1nc2c[nH+]ccc2[nH]1	c1cc2[nH]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
10.88	Datawarrior	0	-1	c1cc2[nH]cnc2cn1	c1cc2[n-]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
6.0999999	OCHEM	1	0	c1cc2[nH]c[nH+]c2cn1,c1nc2c[nH+]ccc2[nH]1	c1cc2[nH]cnc2cn1	mol4686	c1cc2[nH]cnc2cn1
5.48	Datawarrior	0	-1	Sc1ccc(Cl)c(Cl)c1	[S-]c1ccc(Cl)c(Cl)c1	mol13545	Sc1ccc(Cl)c(Cl)c1
5.48000001907349	QSARToolbox	0	-1	Sc1ccc(Cl)c(Cl)c1	[S-]c1ccc(Cl)c(Cl)c1	mol13545	Sc1ccc(Cl)c(Cl)c1
7.62	Datawarrior	0	-1	O=C1COCC(=O)C1=O	O=C1[CH-]OCC(=O)C1=O	mol13546	O=C1COCC(=O)C1=O
7.6199999	OCHEM	0	-1	O=C1COCC(=O)C1=O	O=C1[CH-]OCC(=O)C1=O	mol13546	O=C1COCC(=O)C1=O
3.15	Datawarrior	0	-1	O=C(O)[C@H]1COCCO1	O=C([O-])[C@H]1COCCO1	mol13547	O=C(O)C1COCCO1
3.1500001	OCHEM	0	-1	O=C(O)[C@H]1COCCO1	O=C([O-])[C@H]1COCCO1	mol13547	O=C(O)C1COCCO1
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H]1COCCO1	O=C([O-])[C@H]1COCCO1	mol13547	O=C(O)C1COCCO1
1.92	Datawarrior	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
7.31	Datawarrior	-1	-2	O=C([O-])C1(C(=O)O)CC1	O=C([O-])C1(C(=O)[O-])CC1	mol13548	O=C(O)C1(C(=O)O)CC1
1.82	OCHEM	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
2.1	OCHEM	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
7.42999982833862	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CC1	O=C([O-])C1(C(=O)[O-])CC1	mol13548	O=C(O)C1(C(=O)O)CC1
1.82000005245209	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
1.85000002384186	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CC1	O=C([O-])C1(C(=O)O)CC1	mol13548	O=C(O)C1(C(=O)O)CC1
5.42999982833862	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CC1	O=C([O-])C1(C(=O)[O-])CC1	mol13548	O=C(O)C1(C(=O)O)CC1
10.48	Datawarrior	-1	-2	O=c1[cH-]occ(O)c1=O,O=C1COC=C([O-])C1=O	O=c1[cH-]occ([O-])c1=O	mol13549	O=C1COC=C(O)C1=O
5.64	Datawarrior	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
5.6399999	OCHEM	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
5.65000009536743	QSARToolbox	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
5.6399998664856	QSARToolbox	0	-1	O=c1cccc(O)cc1	O=c1cccc([O-])cc1	mol13550	O=c1cccc(O)cc1
9.83	Datawarrior	0	-1	OCc1cccc(O)c1	[O-]c1cccc(CO)c1	mol9969	OCc1cccc(O)c1
9.8299999	OCHEM	0	-1	OCc1cccc(O)c1	[O-]c1cccc(CO)c1	mol9969	OCc1cccc(O)c1
9.82999992370606	QSARToolbox	0	-1	OCc1cccc(O)c1	[O-]c1cccc(CO)c1	mol9969	OCc1cccc(O)c1
4.2	Datawarrior	0	-1	CC1(C)CC(=O)CC1=O	CC1(C)[CH-]C(=O)CC1=O,CC1(C)CC(=O)[CH-]C1=O	mol13551	CC1(C)CC(=O)CC1=O
4.1999998	OCHEM	0	-1	CC1(C)CC(=O)CC1=O	CC1(C)[CH-]C(=O)CC1=O,CC1(C)CC(=O)[CH-]C1=O	mol13551	CC1(C)CC(=O)CC1=O
11.23	Datawarrior	0	-1	C[C@@H]1CCCC(=O)C1=O	C[C-]1CCCC(=O)C1=O,C[C@@H]1CC[CH-]C(=O)C1=O	mol13552	CC1CCCC(=O)C1=O
6.87	Datawarrior	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.8699999	OCHEM	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
7.0	OCHEM	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.71000003814697	QSARToolbox	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.92000007629395	QSARToolbox	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
6.81	AttenGpKa training set	0	-1	O=c1cccccc1O	O=c1cccccc1[O-]	mol8774	O=c1cccccc1O
12.43	Datawarrior	0	-1	OC(O)c1ccccc1	[O-]C(O)c1ccccc1	mol13553	OC(O)c1ccccc1
12.4300003051758	QSARToolbox	0	-1	OC(O)c1ccccc1	[O-]C(O)c1ccccc1	mol13553	OC(O)c1ccccc1
5.4	Datawarrior	0	-1	O=c1ccccc(O)c1	O=c1ccccc([O-])c1	mol13554	O=c1ccccc(O)c1
5.4000001	OCHEM	0	-1	O=c1ccccc(O)c1	O=c1ccccc([O-])c1	mol13554	O=c1ccccc(O)c1
5.40000009536743	QSARToolbox	0	-1	O=c1ccccc(O)c1	O=c1ccccc([O-])c1	mol13554	O=c1ccccc(O)c1
8.86	Datawarrior	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.98	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
9.0	OCHEM	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.8599997	OCHEM	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.985	OCHEM	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.97999954223633	QSARToolbox	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
8.0	QSARToolbox	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
9.003333333	AttenGpKa training set	0	-1	O=Cc1cccc(O)c1	O=Cc1cccc([O-])c1	mol2232	O=Cc1cccc(O)c1
0.38	Datawarrior	1	0	Cc1cc(O)cc(C)[o+]1	Cc1cc([O-])cc(C)[o+]1	mol13555	Cc1cc(O)cc(C)[o+]1
3.8	Datawarrior	0	-1	O=C(O)c1csc(Cl)c1	O=C([O-])c1csc(Cl)c1	mol13556	O=C(O)c1csc(Cl)c1
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1csc(Cl)c1	O=C([O-])c1csc(Cl)c1	mol13556	O=C(O)c1csc(Cl)c1
3.7	Datawarrior	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
3.66000008583069	QSARToolbox	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
3.74000000953674	QSARToolbox	0	-1	O=C(O)c1csc(Br)c1	O=C([O-])c1csc(Br)c1	mol13557	O=C(O)c1csc(Br)c1
4.07	Datawarrior	0	-1	O=C(O)Cc1ccsc1	O=C([O-])Cc1ccsc1	mol13558	O=C(O)Cc1ccsc1
4.0700002	OCHEM	0	-1	O=C(O)Cc1ccsc1	O=C([O-])Cc1ccsc1	mol13558	O=C(O)Cc1ccsc1
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccsc1	O=C([O-])Cc1ccsc1	mol13558	O=C(O)Cc1ccsc1
4.24	Datawarrior	0	-1	Cc1cc(C(=O)O)cs1	Cc1cc(C(=O)[O-])cs1	mol13559	Cc1cc(C(=O)O)cs1
4.2399998	OCHEM	0	-1	Cc1cc(C(=O)O)cs1	Cc1cc(C(=O)[O-])cs1	mol13559	Cc1cc(C(=O)O)cs1
4.23999977111816	QSARToolbox	0	-1	Cc1cc(C(=O)O)cs1	Cc1cc(C(=O)[O-])cs1	mol13559	Cc1cc(C(=O)O)cs1
9.91	Datawarrior	0	-1	C=Cc1ccc(O)cc1	C=Cc1ccc([O-])cc1	mol13561	C=Cc1ccc(O)cc1
9.9099998	OCHEM	0	-1	C=Cc1ccc(O)cc1	C=Cc1ccc([O-])cc1	mol13561	C=Cc1ccc(O)cc1
9.90999984741211	QSARToolbox	0	-1	C=Cc1ccc(O)cc1	C=Cc1ccc([O-])cc1	mol13561	C=Cc1ccc(O)cc1
8.7	Datawarrior	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
8.69	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
8.6999998	OCHEM	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
8.69999980926514	QSARToolbox	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
8.6899995803833	QSARToolbox	0	-1	Cc1cccc(Cl)c1O	Cc1cccc(Cl)c1[O-]	mol10135	Cc1cccc(Cl)c1O
2.44	Datawarrior	0	-1	O=C(S)c1ccccc1	O=C([S-])c1ccccc1	mol13563	O=C(S)c1ccccc1
2.4400001	OCHEM	0	-1	O=C(S)c1ccccc1	O=C([S-])c1ccccc1	mol13563	O=C(S)c1ccccc1
2.48	AttenGpKa training set	0	-1	O=C(S)c1ccccc1	O=C([S-])c1ccccc1	mol13563	O=C(S)c1ccccc1
1.92	Datawarrior	0	-1	O=C(O)[C@H]1O[C@@H]1C(=O)O	O=C([O-])[C@H]1O[C@@H]1C(=O)O	mol13564	O=C(O)[C@H]1O[C@@H]1C(=O)O
3.25	Datawarrior	-1	-2	O=C([O-])[C@H]1O[C@@H]1C(=O)O	O=C([O-])[C@H]1O[C@@H]1C(=O)[O-]	mol13564	O=C(O)[C@H]1O[C@@H]1C(=O)O
3.92	Datawarrior	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
2.015	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H]1C(=O)O	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
3.985	AttenGpKa training set	-1	-2	O=C(O)[C@H]1O[C@H]1C(=O)[O-]	O=C([O-])[C@H]1O[C@H]1C(=O)[O-]	mol13565	O=C(O)[C@H]1O[C@H]1C(=O)O
5.0	Datawarrior	0	-1	CC1=CC(=O)CC(=O)O1	Cc1cc(=O)[cH-]c(=O)o1,[CH2-]C1=CC(=O)CC(=O)O1	mol13566	CC1=CC(=O)CC(=O)O1
5.1	Datawarrior	0	-1	C[C@H]1CC(=O)CC(=O)O1	C[C@H]1[CH-]C(=O)CC(=O)O1,C[C@H]1CC(=O)[CH-]C(=O)O1	mol13567	CC1CC(=O)CC(=O)O1
5.0999999	OCHEM	0	-1	C[C@H]1CC(=O)CC(=O)O1	C[C@H]1[CH-]C(=O)CC(=O)O1,C[C@H]1CC(=O)[CH-]C(=O)O1	mol13567	CC1CC(=O)CC(=O)O1
4.16	Datawarrior	0	-1	O=C(O)C1=C(CO)CC1	O=C([O-])C1=C(CO)CC1	mol13568	O=C(O)C1=C(CO)CC1
4.1599998	OCHEM	0	-1	O=C(O)C1=C(CO)CC1	O=C([O-])C1=C(CO)CC1	mol13568	O=C(O)C1=C(CO)CC1
4.15999984741211	QSARToolbox	0	-1	O=C(O)C1=C(CO)CC1	O=C([O-])C1=C(CO)CC1	mol13568	O=C(O)C1=C(CO)CC1
3.42	Datawarrior	0	-1	Cc1ccc(C(=O)O)o1	Cc1ccc(C(=O)[O-])o1	mol13569	Cc1ccc(C(=O)O)o1
3.4200001	OCHEM	0	-1	Cc1ccc(C(=O)O)o1	Cc1ccc(C(=O)[O-])o1	mol13569	Cc1ccc(C(=O)O)o1
3.42000007629395	QSARToolbox	0	-1	Cc1ccc(C(=O)O)o1	Cc1ccc(C(=O)[O-])o1	mol13569	Cc1ccc(C(=O)O)o1
4.25	Datawarrior	0	-1	O=C(O)[C@@H]1CCCOC1	O=C([O-])[C@@H]1CCCOC1	mol13570	O=C(O)C1CCCOC1
4.83	Datawarrior	0	-1	CCO[C@H]1C[C@H]1C(=O)O	CCO[C@H]1C[C@H]1C(=O)[O-]	mol13571	CCO[C@H]1C[C@H]1C(=O)O
4.46	Datawarrior	0	-1	CCO[C@H]1C[C@@H]1C(=O)O	CCO[C@H]1C[C@@H]1C(=O)[O-]	mol13572	CCO[C@H]1C[C@@H]1C(=O)O
3.72	Datawarrior	0	-1	O=C(O)Cc1ccco1	O=C([O-])Cc1ccco1	mol13573	O=C(O)Cc1ccco1
3.72000002861023	QSARToolbox	0	-1	O=C(O)Cc1ccco1	O=C([O-])Cc1ccco1	mol13573	O=C(O)Cc1ccco1
4.29	Datawarrior	0	-1	CC[C@H]1C(=O)COC1=O	CC[C-]1C(=O)COC1=O,CC[C@H]1C(=O)[CH-]OC1=O	mol13574	CCC1C(=O)COC1=O
4.07	Datawarrior	0	-1	O=C(O)Cc1ccoc1	O=C([O-])Cc1ccoc1	mol13575	O=C(O)Cc1ccoc1
4.0700002	OCHEM	0	-1	O=C(O)Cc1ccoc1	O=C([O-])Cc1ccoc1	mol13575	O=C(O)Cc1ccoc1
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccoc1	O=C([O-])Cc1ccoc1	mol13575	O=C(O)Cc1ccoc1
4.19	Datawarrior	0	-1	CC(=O)[C@@H]1C[C@@H]1C(=O)O	CC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol13576	CC(=O)[C@@H]1C[C@@H]1C(=O)O
2.69	Datawarrior	0	-1	O=C(O)c1cc(Cl)co1	O=C([O-])c1cc(Cl)co1	mol13577	O=C(O)c1cc(Cl)co1
2.6900001	OCHEM	0	-1	O=C(O)c1cc(Cl)co1	O=C([O-])c1cc(Cl)co1	mol13577	O=C(O)c1cc(Cl)co1
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc(Cl)co1	O=C([O-])c1cc(Cl)co1	mol13577	O=C(O)c1cc(Cl)co1
2.94	Datawarrior	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
2.9400001	OCHEM	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
2.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(I)o1	O=C([O-])c1ccc(I)o1	mol13578	O=C(O)c1ccc(I)o1
3.12	Datawarrior	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1,O=C1[CH-]C(=O)C[S+](O)[CH-]1,O=C1[CH-][S+](O)[CH-]C(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
3.1199999	OCHEM	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1,O=C1[CH-]C(=O)C[S+](O)[CH-]1,O=C1[CH-][S+](O)[CH-]C(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
3.26	AttenGpKa training set	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1,O=C1[CH-]C(=O)C[S+](O)[CH-]1,O=C1[CH-][S+](O)[CH-]C(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
2.12	Datawarrior	0	-1	O=C(O)Cn1ncnn1,O=C([O-])Cn1nnc[nH+]1,O=C([O-])Cn1ncn[nH+]1,O=C([O-])Cn1nc[nH+]n1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
2.1199999	OCHEM	0	-1	O=C(O)Cn1ncnn1,O=C([O-])Cn1nnc[nH+]1,O=C([O-])Cn1ncn[nH+]1,O=C([O-])Cn1nc[nH+]n1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
2.11999988555908	QSARToolbox	0	-1	O=C(O)Cn1ncnn1,O=C([O-])Cn1nnc[nH+]1,O=C([O-])Cn1ncn[nH+]1,O=C([O-])Cn1nc[nH+]n1	O=C([O-])Cn1ncnn1	mol13580	O=C(O)Cn1ncnn1
-4.53	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]cn[nH+]1,O=C(O)Cn1n[nH+]c[nH+]1,O=C([O-])Cn1[nH+]c[nH+][nH+]1,O=C(O)Cn1nc[nH+][nH+]1	O=C([O-])Cn1nc[nH+][nH+]1,O=C([O-])Cn1n[nH+]c[nH+]1,O=C(O)Cn1nnc[nH+]1,O=C(O)Cn1ncn[nH+]1,O=C(O)Cn1nc[nH+]n1,O=C([O-])Cn1[nH+]cn[nH+]1	mol13580	O=C(O)Cn1ncnn1
2.27	Datawarrior	0	-1	O=C([O-])Cn1c[nH+]nn1,O=C([O-])Cn1cnn[nH+]1,O=C(O)Cn1cnnn1,O=C([O-])Cn1cn[nH+]n1	O=C([O-])Cn1cnnn1	mol13581	O=C(O)Cn1cnnn1
2.26999998092651	QSARToolbox	0	-1	O=C([O-])Cn1c[nH+]nn1,O=C([O-])Cn1cnn[nH+]1,O=C(O)Cn1cnnn1,O=C([O-])Cn1cn[nH+]n1	O=C([O-])Cn1cnnn1	mol13581	O=C(O)Cn1cnnn1
-3.65	AttenGpKa training set	2	1	O=C(O)Cn1cn[nH+][nH+]1,O=C(O)Cn1c[nH+]n[nH+]1,O=C(O)Cn1c[nH+][nH+]n1,O=C([O-])Cn1c[nH+][nH+][nH+]1	O=C(O)Cn1cn[nH+]n1,O=C([O-])Cn1cn[nH+][nH+]1,O=C(O)Cn1cnn[nH+]1,O=C([O-])Cn1c[nH+][nH+]n1,O=C(O)Cn1c[nH+]nn1,O=C([O-])Cn1c[nH+]n[nH+]1	mol13581	O=C(O)Cn1cnnn1
3.1	Datawarrior	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32	Datawarrior	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
3.0999999	OCHEM	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
3.09999990463257	QSARToolbox	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32000017166138	QSARToolbox	0	-1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
-2.72	AttenGpKa training set	1	0	O=C(O)Cc1n[nH+]n[nH]1,O=C(O)Cc1nn[nH+][nH]1,O=C([O-])Cc1[nH][nH+]n[nH+]1,O=C([O-])Cc1n[nH+][nH+][nH]1,O=C(O)Cc1[nH]nn[nH+]1,O=C([O-])Cc1[nH]n[nH+][nH+]1	O=C([O-])Cc1nn[nH+][nH]1,O=C([O-])Cc1n[nH+]n[nH]1,O=C([O-])Cc1[nH]nn[nH+]1,O=C(O)Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
9.5	Datawarrior	0	-1	Nc1c[nH]nc1[N+](=O)[O-]	Nc1c[n-]nc1[N+](=O)[O-]	mol13583	Nc1c[nH]nc1[N+](=O)[O-]
9.73	Datawarrior	0	-1	Nc1n[nH]cc1[N+](=O)[O-]	Nc1n[n-]cc1[N+](=O)[O-]	mol6795	Nc1n[nH]cc1[N+](=O)[O-]
9.7299995	OCHEM	0	-1	Nc1n[nH]cc1[N+](=O)[O-]	Nc1n[n-]cc1[N+](=O)[O-]	mol6795	Nc1n[nH]cc1[N+](=O)[O-]
9.72999954223633	QSARToolbox	0	-1	Nc1n[nH]cc1[N+](=O)[O-]	Nc1n[n-]cc1[N+](=O)[O-]	mol6795	Nc1n[nH]cc1[N+](=O)[O-]
10.0	Datawarrior	1	0	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	NCc1ccc(N)cc1	mol13584	NCc1ccc(N)cc1
4.16	Datawarrior	2	1	[NH3+]Cc1ccc([NH3+])cc1	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	mol13584	NCc1ccc(N)cc1
9.76	AttenGpKa training set	1	0	NCc1ccc([NH3+])cc1,Nc1ccc(C[NH3+])cc1	NCc1ccc(N)cc1	mol13584	NCc1ccc(N)cc1
9.37	Datawarrior	1	0	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	NCCc1ccncc1	mol13585	NCCc1ccncc1
4.98	Datawarrior	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1
9.3699999	OCHEM	1	0	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	NCCc1ccncc1	mol13585	NCCc1ccncc1
4.98000001907349	QSARToolbox	2	1	[NH3+]CCc1cc[nH+]cc1	[NH3+]CCc1ccncc1,NCCc1cc[nH+]cc1	mol13585	NCCc1ccncc1
9.68	Datawarrior	1	0	Cc1cc([NH3+])c(C)cn1,Cc1cc(N)c(C)c[nH+]1	Cc1cc(N)c(C)cn1	mol13586	Cc1cc(N)c(C)cn1
9.6800003	OCHEM	1	0	Cc1cc([NH3+])c(C)cn1,Cc1cc(N)c(C)c[nH+]1	Cc1cc(N)c(C)cn1	mol13586	Cc1cc(N)c(C)cn1
9.68000030517578	QSARToolbox	1	0	Cc1cc([NH3+])c(C)cn1,Cc1cc(N)c(C)c[nH+]1	Cc1cc(N)c(C)cn1	mol13586	Cc1cc(N)c(C)cn1
9.44	Datawarrior	1	0	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	NCCc1cccnc1	mol13587	NCCc1cccnc1
4.64	Datawarrior	2	1	[NH3+]CCc1ccc[nH+]c1	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1
9.4399996	OCHEM	1	0	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	NCCc1cccnc1	mol13587	NCCc1cccnc1
4.6399998664856	QSARToolbox	2	1	[NH3+]CCc1ccc[nH+]c1	NCCc1ccc[nH+]c1,[NH3+]CCc1cccnc1	mol13587	NCCc1cccnc1
10.66	Datawarrior	1	0	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	CN(C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
7.71	Datawarrior	2	1	C[NH+](C)C1CC[NH2+]CC1	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
7.71000003814697	QSARToolbox	2	1	C[NH+](C)C1CC[NH2+]CC1	CN(C)C1CC[NH2+]CC1,C[NH+](C)C1CCNCC1	mol13588	CN(C)C1CCNCC1
3.78	Datawarrior	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
4.07999992370606	QSARToolbox	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
3.49000000953674	QSARToolbox	1	0	N#CCc1ccc[nH+]c1	N#CCc1cccnc1	mol13589	N#CCc1cccnc1
6.35	Datawarrior	1	0	C[NH+]1CCC=C(C#N)C1	CN1CCC=C(C#N)C1	mol13590	CN1CCC=C(C#N)C1
6.3499999	OCHEM	1	0	C[NH+]1CCC=C(C#N)C1	CN1CCC=C(C#N)C1	mol13590	CN1CCC=C(C#N)C1
6.66	Datawarrior	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
6.6599998	OCHEM	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
6.65999984741211	QSARToolbox	1	0	CN1CCCCC[NH+]1C	CN1CCCCCN1C	mol13591	CN1CCCCCN1C
7.14	Datawarrior	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.1399999	OCHEM	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.17999982833862	QSARToolbox	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.09999990463257	QSARToolbox	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.21	AttenGpKa training set	1	0	CCCCn1cc[nH+]c1	CCCCn1ccnc1	mol13594	CCCCn1ccnc1
7.35	Datawarrior	1	0	CC(C)(C)n1cc[nH+]c1	CC(C)(C)n1ccnc1	mol6653	CC(C)(C)n1ccnc1
7.3499999	OCHEM	1	0	CC(C)(C)n1cc[nH+]c1	CC(C)(C)n1ccnc1	mol6653	CC(C)(C)n1ccnc1
7.34999990463257	QSARToolbox	1	0	CC(C)(C)n1cc[nH+]c1	CC(C)(C)n1ccnc1	mol6653	CC(C)(C)n1ccnc1
8.2	Datawarrior	1	0	CCCn1cc[nH+]c1C	CCCn1ccnc1C	mol13595	CCCn1ccnc1C
8.1999998	OCHEM	1	0	CCCn1cc[nH+]c1C	CCCn1ccnc1C	mol13595	CCCn1ccnc1C
8.19999980926514	QSARToolbox	1	0	CCCn1cc[nH+]c1C	CCCn1ccnc1C	mol13595	CCCn1ccnc1C
7.84	Datawarrior	1	0	Cc1cc(C)nc([NH3+])c1,Cc1cc(C)[nH+]c(N)c1	Cc1cc(C)nc(N)c1	mol13596	Cc1cc(C)nc(N)c1
7.8400002	OCHEM	1	0	Cc1cc(C)nc([NH3+])c1,Cc1cc(C)[nH+]c(N)c1	Cc1cc(C)nc(N)c1	mol13596	Cc1cc(C)nc(N)c1
8.36	Datawarrior	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
3.93	Datawarrior	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
8.3599997	OCHEM	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
10.0600004196167	QSARToolbox	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
5.6399998664856	QSARToolbox	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
3.94	AttenGpKa training set	2	1	C[C@H]1C[NH+](C)CC[NH+]1C	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	mol13597	CC1CN(C)CCN1C
8.34	AttenGpKa training set	1	0	C[C@H]1C[NH+](C)CCN1C,C[C@H]1CN(C)CC[NH+]1C	C[C@H]1CN(C)CCN1C	mol13597	CC1CN(C)CCN1C
3.66	Datawarrior	1	0	C[NH+](C)c1ncc(Br)s1,CN(C)c1[nH+]cc(Br)s1	CN(C)c1ncc(Br)s1	mol13598	CN(C)c1ncc(Br)s1
3.6600001	OCHEM	1	0	C[NH+](C)c1ncc(Br)s1,CN(C)c1[nH+]cc(Br)s1	CN(C)c1ncc(Br)s1	mol13598	CN(C)c1ncc(Br)s1
3.66000008583069	QSARToolbox	1	0	C[NH+](C)c1ncc(Br)s1,CN(C)c1[nH+]cc(Br)s1	CN(C)c1ncc(Br)s1	mol13598	CN(C)c1ncc(Br)s1
12.02	Datawarrior	-1	-2	Cc1cc(S)nc([S-])n1,Cc1cc([S-])nc(S)n1	Cc1cc([S-])nc([S-])n1	mol13599	Cc1cc(S)nc(S)n1
6.87	Datawarrior	0	-1	Cc1cc(S)nc(S)n1,Cc1cc([S-])nc(S)[nH+]1	Cc1cc(S)nc([S-])n1,Cc1cc([S-])nc(S)n1	mol13599	Cc1cc(S)nc(S)n1
6.86999988555908	QSARToolbox	0	-1	Cc1cc(S)nc(S)n1,Cc1cc([S-])nc(S)[nH+]1	Cc1cc(S)nc([S-])n1,Cc1cc([S-])nc(S)n1	mol13599	Cc1cc(S)nc(S)n1
6.96	Datawarrior	0	-1	Cn1c(S)nccc1=S	Cn1c([S-])nccc1=S	mol13600	Cn1c(S)nccc1=S
1.96	Datawarrior	1	0	Cc1[nH+]n(C)c(C)c1Cl	Cc1nn(C)c(C)c1Cl	mol13601	Cc1nn(C)c(C)c1Cl
10.0	Datawarrior	1	0	C1C[NH2+]CCSCCN1	C1CNCCSCCN1	mol13602	C1CNCCSCCN1
4.16	Datawarrior	2	1	C1C[NH2+]CCSCC[NH2+]1	C1C[NH2+]CCSCCN1	mol13602	C1CNCCSCCN1
9.97	Datawarrior	1	0	C[NH+]=c1scc(C)n1C	CN=c1scc(C)n1C	mol13603	CN=c1scc(C)n1C
9.9700003	OCHEM	1	0	C[NH+]=c1scc(C)n1C	CN=c1scc(C)n1C	mol13603	CN=c1scc(C)n1C
6.08	Datawarrior	1	0	Cc1c[nH+]c(N(C)C)s1,Cc1cnc([NH+](C)C)s1	Cc1cnc(N(C)C)s1	mol13604	Cc1cnc(N(C)C)s1
6.0799999	OCHEM	1	0	Cc1c[nH+]c(N(C)C)s1,Cc1cnc([NH+](C)C)s1	Cc1cnc(N(C)C)s1	mol13604	Cc1cnc(N(C)C)s1
6.07999992370606	QSARToolbox	1	0	Cc1c[nH+]c(N(C)C)s1,Cc1cnc([NH+](C)C)s1	Cc1cnc(N(C)C)s1	mol13604	Cc1cnc(N(C)C)s1
2.8	Datawarrior	1	0	Cc1cc(C)[nH+]c(S)n1	Cc1cc(C)nc(S)n1	mol4203	Cc1cc(C)nc(S)n1
8.5	Datawarrior	0	-1	Cc1cc(C)nc(S)n1	Cc1cc(C)nc([S-])n1	mol4203	Cc1cc(C)nc(S)n1
8.2	OCHEM	0	-1	Cc1cc(C)nc(S)n1	Cc1cc(C)nc([S-])n1	mol4203	Cc1cc(C)nc(S)n1
3.65000009536743	QSARToolbox	1	0	Cc1cc(C)[nH+]c(S)n1	Cc1cc(C)nc(S)n1	mol4203	Cc1cc(C)nc(S)n1
3.0	Datawarrior	0	-1	O=C(O)c1cccnn1,O=C([O-])c1ccc[nH+]n1,O=C([O-])c1cccn[nH+]1	O=C([O-])c1cccnn1	mol13605	O=C(O)c1cccnn1
2.7	Datawarrior	0	-1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	O=C([O-])c1cnccn1	mol13606	O=C(O)c1cnccn1
-0.7	Datawarrior	1	0	O=C(O)c1c[nH+]ccn1,O=C([O-])c1c[nH+]cc[nH+]1,O=C(O)c1cncc[nH+]1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	mol13606	O=C(O)c1cnccn1
-0.69999999	OCHEM	1	0	O=C(O)c1c[nH+]ccn1,O=C([O-])c1c[nH+]cc[nH+]1,O=C(O)c1cncc[nH+]1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	mol13606	O=C(O)c1cnccn1
2.9	Baltruschat ChEMBL	0	-1	O=C(O)c1cnccn1,O=C([O-])c1c[nH+]ccn1,O=C([O-])c1cncc[nH+]1	O=C([O-])c1cnccn1	mol13606	O=C(O)c1cnccn1
11.86	Datawarrior	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
11.8999996185303	QSARToolbox	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
11.8599996566772	QSARToolbox	0	-1	CN1CCC(=O)NC1=O	CN1CCC(=O)[N-]C1=O	mol9408	CN1CCC(=O)NC1=O
9.19	Datawarrior	0	-1	CC1(C)NC(=O)NC1=O	CC1(C)[N-]C(=O)NC1=O,CC1(C)NC(=O)[N-]C1=O	mol13607	CC1(C)NC(=O)NC1=O
9.1899996	OCHEM	0	-1	CC1(C)NC(=O)NC1=O	CC1(C)[N-]C(=O)NC1=O,CC1(C)NC(=O)[N-]C1=O	mol13607	CC1(C)NC(=O)NC1=O
9.1899995803833	QSARToolbox	0	-1	CC1(C)NC(=O)NC1=O	CC1(C)[N-]C(=O)NC1=O,CC1(C)NC(=O)[N-]C1=O	mol13607	CC1(C)NC(=O)NC1=O
2.8	Datawarrior	0	-1	O=C([O-])c1cc[nH+]nc1,O=C(O)c1ccnnc1,O=C([O-])c1ccn[nH+]c1	O=C([O-])c1ccnnc1	mol13608	O=C(O)c1ccnnc1
8.25	Datawarrior	0	-1	NS(=O)(=O)c1nccs1	[NH-]S(=O)(=O)c1nccs1	mol13609	NS(=O)(=O)c1nccs1
4.15	Datawarrior	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
10.72	Datawarrior	-1	-2	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	O=C1CC(=O)[N-]C(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[n-]1	mol13610	O=C1CC(=O)NC(=S)N1
4.1500001	OCHEM	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
3.75	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
10.7200002670288	QSARToolbox	-1	-2	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	O=C1CC(=O)[N-]C(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[n-]1	mol13610	O=C1CC(=O)NC(=S)N1
2.25	QSARToolbox	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
2.23	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=S)N1	O=C1CC(=O)NC(=S)[N-]1,O=c1[cH-]c(=O)[nH]c(=S)[nH]1	mol13610	O=C1CC(=O)NC(=S)N1
7.03	Datawarrior	1	0	COCc1[nH]cc(C)[nH+]1	COCc1nc(C)c[nH]1	mol13611	COCc1nc(C)c[nH]1
7.0300002	OCHEM	1	0	COCc1[nH]cc(C)[nH+]1	COCc1nc(C)c[nH]1	mol13611	COCc1nc(C)c[nH]1
7.03000020980835	QSARToolbox	1	0	COCc1[nH]cc(C)[nH+]1	COCc1nc(C)c[nH]1	mol13611	COCc1nc(C)c[nH]1
8.9	Datawarrior	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
8.8999996	OCHEM	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
8.89999961853027	QSARToolbox	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
5.03	Datawarrior	1	0	CC(=O)n1cc[nH+]c1C	CC(=O)n1ccnc1C	mol13613	CC(=O)n1ccnc1C
5.0300002	OCHEM	1	0	CC(=O)n1cc[nH+]c1C	CC(=O)n1ccnc1C	mol13613	CC(=O)n1ccnc1C
5.03000020980835	QSARToolbox	1	0	CC(=O)n1cc[nH+]c1C	CC(=O)n1ccnc1C	mol13613	CC(=O)n1ccnc1C
2.1	Datawarrior	1	0	Cc1cc(=O)n(C)c[nH+]1	Cc1cc(=O)n(C)cn1	mol13614	Cc1cc(=O)n(C)cn1
2.0999999	OCHEM	1	0	Cc1cc(=O)n(C)c[nH+]1	Cc1cc(=O)n(C)cn1	mol13614	Cc1cc(=O)n(C)cn1
9.91	Datawarrior	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
4.58	Datawarrior	1	0	O/N=C/c1cc[nH+]cc1,O/[NH+]=C/c1ccncc1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	mol13615	O/N=C/c1ccncc1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
9.90999984741211	QSARToolbox	0	-1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	[O-]/N=C/c1ccncc1	mol13615	O/N=C/c1ccncc1
4.57999992370606	QSARToolbox	1	0	O/N=C/c1cc[nH+]cc1,O/[NH+]=C/c1ccncc1	O/N=C/c1ccncc1,[O-]/N=C/c1cc[nH+]cc1	mol13615	O/N=C/c1ccncc1
10.14	Datawarrior	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.4	Datawarrior	1	0	O/N=C/c1cccc[nH+]1,O/[NH+]=C/c1ccccn1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	mol13616	O/N=C/c1ccccn1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.59999990463257	QSARToolbox	1	0	O/N=C/c1cccc[nH+]1,O/[NH+]=C/c1ccccn1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	mol13616	O/N=C/c1ccccn1
10.1800003051758	QSARToolbox	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
3.20000004768372	QSARToolbox	1	0	O/N=C/c1cccc[nH+]1,O/[NH+]=C/c1ccccn1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	mol13616	O/N=C/c1ccccn1
10.1	AttenGpKa training set	0	-1	O/N=C/c1ccccn1,[O-]/N=C/c1cccc[nH+]1	[O-]/N=C/c1ccccn1	mol13616	O/N=C/c1ccccn1
2.0	Datawarrior	1	0	N#CC[NH+]1CCOCC1	N#CCN1CCOCC1	mol3946	N#CCN1CCOCC1
9.03	Datawarrior	1	0	COc1c[nH+]ccc1N,COc1cnccc1[NH3+]	COc1cnccc1N	mol13617	COc1cnccc1N
9.0299997	OCHEM	1	0	COc1c[nH+]ccc1N,COc1cnccc1[NH3+]	COc1cnccc1N	mol13617	COc1cnccc1N
9.33	Datawarrior	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
5.47	Datawarrior	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
9.3299999	OCHEM	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.38000011444092	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.39000034332275	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.51000022888184	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.44999980926514	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.14999961853027	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
5.90000009536743	QSARToolbox	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
9.52999973297119	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.34000015258789	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
3.97	AttenGpKa training set	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
9.15	AttenGpKa training set	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
7.88	Datawarrior	1	0	Cc1[nH]c(CO)[nH+]c1C	Cc1nc(CO)[nH]c1C	mol13619	Cc1nc(CO)[nH]c1C
7.8800001	OCHEM	1	0	Cc1[nH]c(CO)[nH+]c1C	Cc1nc(CO)[nH]c1C	mol13619	Cc1nc(CO)[nH]c1C
2.1	Datawarrior	1	0	COc1nc(C)cc[nH+]1,COc1nccc(C)[nH+]1	COc1nccc(C)n1	mol13620	COc1nccc(C)n1
2.0999999	OCHEM	1	0	COc1nc(C)cc[nH+]1,COc1nccc(C)[nH+]1	COc1nccc(C)n1	mol13620	COc1nccc(C)n1
2.0	OCHEM	1	0	COc1nc(C)cc[nH+]1,COc1nccc(C)[nH+]1	COc1nccc(C)n1	mol13620	COc1nccc(C)n1
4.1	Datawarrior	1	0	Cc1cc([NH3+])cc[n+]1[O-],Cc1cc(N)cc[n+]1O	Cc1cc(N)cc[n+]1[O-]	mol13621	Cc1cc(N)cc[n+]1[O-]
4.0999999	OCHEM	1	0	Cc1cc([NH3+])cc[n+]1[O-],Cc1cc(N)cc[n+]1O	Cc1cc(N)cc[n+]1[O-]	mol13621	Cc1cc(N)cc[n+]1[O-]
2.61	Datawarrior	1	0	CNc1cccc[n+]1O,C[NH2+]c1cccc[n+]1[O-]	CNc1cccc[n+]1[O-]	mol13622	CNc1cccc[n+]1O
2.6099999	OCHEM	1	0	CNc1cccc[n+]1O,C[NH2+]c1cccc[n+]1[O-]	CNc1cccc[n+]1[O-]	mol13622	CNc1cccc[n+]1O
-2.42	Datawarrior	2	1	C[NH2+]c1ccc[n+](O)c1	CNc1ccc[n+](O)c1,C[NH2+]c1ccc[n+]([O-])c1	mol13623	CNc1ccc[n+](O)c1
3.85	Datawarrior	1	0	CNc1cc[n+](O)cc1,C[NH2+]c1cc[n+]([O-])cc1	CNc1cc[n+]([O-])cc1	mol13625	CNc1cc[n+](O)cc1
3.8499999	OCHEM	1	0	CNc1cc[n+](O)cc1,C[NH2+]c1cc[n+]([O-])cc1	CNc1cc[n+]([O-])cc1	mol13625	CNc1cc[n+](O)cc1
1.77	Datawarrior	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
2.54999995231628	QSARToolbox	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
6.03999996185303	QSARToolbox	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
-5.64	AttenGpKa training set	1	0	O=[N+]([O-])Nc1nn[nH+][nH]1,O=[N+]([O-])Nc1n[nH+]n[nH]1,O=[N+]([O-])Nc1[nH]nn[nH+]1,O=[N+]([O-])[NH2+]c1nnn[nH]1	O=[N+]([O-])Nc1nnn[nH]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
0.61	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
1.0	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1nnn[nH]1	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	mol13626	O=[N+]([O-])Nc1nnn[nH]1
6.1	Datawarrior	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13627	O=[N+]([O-])[N-]c1nnn[nH]1
6.16	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]c1nnn[nH]1,O=[N+]([O-])Nc1nnn[n-]1	O=[N+]([O-])[N-]c1nnn[n-]1	mol13627	O=[N+]([O-])[N-]c1nnn[nH]1
5.16	Datawarrior	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.0	Organic Oxygen Acids and Nitrogen Bases	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.1599998	OCHEM	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.05999994277954	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.15999984741211	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
3.69000005722046	QSARToolbox	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
5.06	AttenGpKa training set	1	0	CCc1ccc([NH3+])cc1	CCc1ccc(N)cc1	mol1773	CCc1ccc(N)cc1
9.47	Datawarrior	1	0	C[NH+]=C1CCCC[C@@H]1C	CN=C1CCCC[C@@H]1C	mol13628	CN=C1CCCCC1C
9.4700003	OCHEM	1	0	C[NH+]=C1CCCC[C@@H]1C	CN=C1CCCC[C@@H]1C	mol13628	CN=C1CCCCC1C
10.36	Datawarrior	1	0	CCCC[NH+]1CCCC1	CCCCN1CCCC1	mol1301	CCCCN1CCCC1
10.4	OCHEM	1	0	CCCC[NH+]1CCCC1	CCCCN1CCCC1	mol1301	CCCCN1CCCC1
10.48	Datawarrior	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
10.7	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
10.72	OCHEM	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
10.57333333	AttenGpKa training set	1	0	C[NH+](C)C1CCCCC1	CN(C)C1CCCCC1	mol2390	CN(C)C1CCCCC1
9.78	Datawarrior	1	0	CCC[C@H]1CCC[NH+]1C	CCC[C@H]1CCCN1C	mol3888	CCCC1CCCN1C
9.7799997	OCHEM	1	0	CCC[C@H]1CCC[NH+]1C	CCC[C@H]1CCCN1C	mol3888	CCCC1CCCN1C
9.8	OCHEM	1	0	CCC[C@H]1CCC[NH+]1C	CCC[C@H]1CCCN1C	mol3888	CCCC1CCCN1C
10.96	Datawarrior	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
10.6899995803833	QSARToolbox	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
10.84	AttenGpKa training set	1	0	CC(C)[NH+]1CCCCC1	CC(C)N1CCCCC1	mol13629	CC(C)N1CCCCC1
12.2	Datawarrior	0	-1	OC(O)c1ccncc1	[O-]C([O-])c1cc[nH+]cc1,[O-]C(O)c1ccncc1	mol13630	OC(O)c1ccncc1
8.1	Datawarrior	1	0	[NH3+]Cc1ccc(C=O)o1	NCc1ccc(C=O)o1	mol13631	NCc1ccc(C=O)o1
8.1000004	OCHEM	1	0	[NH3+]Cc1ccc(C=O)o1	NCc1ccc(C=O)o1	mol13631	NCc1ccc(C=O)o1
3.3	Datawarrior	0	-1	O=C(O)Cn1cccc1	O=C([O-])Cn1cccc1	mol13632	O=C(O)Cn1cccc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)Cn1cccc1	O=C([O-])Cn1cccc1	mol13632	O=C(O)Cn1cccc1
12.8	Datawarrior	0	-1	OC(O)c1ccccn1	O[C-](O)c1ccccn1,[O-]C([O-])c1cccc[nH+]1,[O-]C(O)c1ccccn1	mol13633	OC(O)c1ccccn1
4.51	Datawarrior	0	-1	Cn1cccc1C(=O)O	Cn1cccc1C(=O)[O-]	mol13634	Cn1cccc1C(=O)O
4.5100002	OCHEM	0	-1	Cn1cccc1C(=O)O	Cn1cccc1C(=O)[O-]	mol13634	Cn1cccc1C(=O)O
4.51000022888184	QSARToolbox	0	-1	Cn1cccc1C(=O)O	Cn1cccc1C(=O)[O-]	mol13634	Cn1cccc1C(=O)O
8.7	Datawarrior	0	-1	CC1(C)CCC(=O)N1O	CC1(C)CCC(=O)N1[O-]	mol9800	CC1(C)CCC(=O)N1O
8.6999998	OCHEM	0	-1	CC1(C)CCC(=O)N1O	CC1(C)CCC(=O)N1[O-]	mol9800	CC1(C)CCC(=O)N1O
13.1	Datawarrior	0	-1	OC(O)c1cccnc1	[O-]C(O)c1cccnc1,[O-]C([O-])c1ccc[nH+]c1	mol13635	OC(O)c1cccnc1
5.8	Datawarrior	0	-1	Cc1[nH]ccc1C(=O)O	Cc1[n-]ccc1C(=O)O,Cc1[nH]ccc1C(=O)[O-]	mol9725	Cc1[nH]ccc1C(=O)O
5.8000002	OCHEM	0	-1	Cc1[nH]ccc1C(=O)O	Cc1[n-]ccc1C(=O)O,Cc1[nH]ccc1C(=O)[O-]	mol9725	Cc1[nH]ccc1C(=O)O
9.83	Datawarrior	0	-1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	[O-]Nc1ccc(O)cc1,[O-]c1ccc(NO)cc1	mol13636	ONc1ccc(O)cc1
9.8299999	OCHEM	0	-1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	[O-]Nc1ccc(O)cc1,[O-]c1ccc(NO)cc1	mol13636	ONc1ccc(O)cc1
4.17000007629395	QSARToolbox	1	0	O[NH2+]c1ccc(O)cc1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	mol13636	ONc1ccc(O)cc1
4.14	AttenGpKa training set	1	0	O[NH2+]c1ccc(O)cc1	ONc1ccc(O)cc1,[O-]c1ccc([NH2+]O)cc1	mol13636	ONc1ccc(O)cc1
7.18	Datawarrior	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
7.1799998	OCHEM	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
7.17999982833862	QSARToolbox	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
6.93	AttenGpKa training set	1	0	OCC[NH+]1CCOCC1	OCCN1CCOCC1	mol13637	OCCN1CCOCC1
2.57	Datawarrior	1	0	CO[n+]1ccc(O)cc1	CO[n+]1ccc([O-])cc1	mol13638	CO[n+]1ccc(O)cc1
2.5699999	OCHEM	1	0	CO[n+]1ccc(O)cc1	CO[n+]1ccc([O-])cc1	mol13638	CO[n+]1ccc(O)cc1
-1.3	Datawarrior	1	0	CO[n+]1ccccc1O	CO[n+]1ccccc1[O-]	mol13639	CO[n+]1ccccc1O
1.23	Datawarrior	1	0	COc1cccc[n+]1O	COc1cccc[n+]1[O-]	mol13640	COc1cccc[n+]1O
9.77	Datawarrior	0	-1	COc1cccc(=O)[nH]1	COc1cccc(=O)[n-]1	mol6452	COc1cccc(=O)[nH]1
9.7700005	OCHEM	0	-1	COc1cccc(=O)[nH]1	COc1cccc(=O)[n-]1	mol6452	COc1cccc(=O)[nH]1
9.82	AttenGpKa training set	0	-1	COc1cccc(=O)[nH]1	COc1cccc(=O)[n-]1	mol6452	COc1cccc(=O)[nH]1
2.05	Datawarrior	1	0	COc1cc[n+](O)cc1	COc1cc[n+]([O-])cc1	mol13641	COc1cc[n+](O)cc1
3.0	Datawarrior	0	-1	O=C(O)c1cnc(Cl)s1,O=C([O-])c1c[nH+]c(Cl)s1	O=C([O-])c1cnc(Cl)s1	mol13642	O=C(O)c1cnc(Cl)s1
3.3	Datawarrior	0	-1	O=C([O-])c1csc(Cl)[nH+]1,O=C(O)c1csc(Cl)n1	O=C([O-])c1csc(Cl)n1	mol13643	O=C(O)c1csc(Cl)n1
3.29999995231628	QSARToolbox	0	-1	O=C([O-])c1csc(Cl)[nH+]1,O=C(O)c1csc(Cl)n1	O=C([O-])c1csc(Cl)n1	mol13643	O=C(O)c1csc(Cl)n1
2.96	Datawarrior	0	-1	O=C([O-])c1c[nH+]c(Br)s1,O=C(O)c1cnc(Br)s1	O=C([O-])c1cnc(Br)s1	mol13644	O=C(O)c1cnc(Br)s1
2.96000003814697	QSARToolbox	0	-1	O=C([O-])c1c[nH+]c(Br)s1,O=C(O)c1cnc(Br)s1	O=C([O-])c1cnc(Br)s1	mol13644	O=C(O)c1cnc(Br)s1
3.28	Datawarrior	0	-1	O=C([O-])c1csc(Br)[nH+]1,O=C(O)c1csc(Br)n1	O=C([O-])c1csc(Br)n1	mol13645	O=C(O)c1csc(Br)n1
3.27999997138977	QSARToolbox	0	-1	O=C([O-])c1csc(Br)[nH+]1,O=C(O)c1csc(Br)n1	O=C([O-])c1csc(Br)n1	mol13645	O=C(O)c1csc(Br)n1
6.64	Datawarrior	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
6.6399999	OCHEM	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
6.6399998664856	QSARToolbox	0	-1	CC1(C)SC(=O)NC1=O	CC1(C)SC(=O)[N-]C1=O	mol13646	CC1(C)SC(=O)NC1=O
3.54	Datawarrior	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.50999999046326	QSARToolbox	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.5699999332428	QSARToolbox	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.57	AttenGpKa training set	0	-1	Cc1ncsc1C(=O)O,Cc1[nH+]csc1C(=O)[O-]	Cc1ncsc1C(=O)[O-]	mol13647	Cc1ncsc1C(=O)O
3.26	Datawarrior	0	-1	Cc1[nH+]cc(C(=O)[O-])s1,Cc1ncc(C(=O)O)s1	Cc1ncc(C(=O)[O-])s1	mol13648	Cc1ncc(C(=O)O)s1
3.25999999046326	QSARToolbox	0	-1	Cc1[nH+]cc(C(=O)[O-])s1,Cc1ncc(C(=O)O)s1	Cc1ncc(C(=O)[O-])s1	mol13648	Cc1ncc(C(=O)O)s1
3.03	Datawarrior	0	-1	Cc1c[nH+]c(C(=O)[O-])s1,Cc1cnc(C(=O)O)s1	Cc1cnc(C(=O)[O-])s1	mol13649	Cc1cnc(C(=O)O)s1
3.02999997138977	QSARToolbox	0	-1	Cc1c[nH+]c(C(=O)[O-])s1,Cc1cnc(C(=O)O)s1	Cc1cnc(C(=O)[O-])s1	mol13649	Cc1cnc(C(=O)O)s1
6.6	Datawarrior	0	-1	C[NH+]1CSC[C@@H]1C(=O)[O-],CN1CSC[C@@H]1C(=O)O	CN1CSC[C@@H]1C(=O)[O-]	mol13650	CN1CSCC1C(=O)O
1.51	Datawarrior	1	0	C[NH+]1CSC[C@@H]1C(=O)O	C[NH+]1CSC[C@@H]1C(=O)[O-],CN1CSC[C@@H]1C(=O)O	mol13650	CN1CSCC1C(=O)O
6.5999999	OCHEM	0	-1	C[NH+]1CSC[C@@H]1C(=O)[O-],CN1CSC[C@@H]1C(=O)O	CN1CSC[C@@H]1C(=O)[O-]	mol13650	CN1CSCC1C(=O)O
3.9	Datawarrior	0	-1	Cc1nc(C(=O)O)cs1,Cc1[nH+]c(C(=O)[O-])cs1	Cc1nc(C(=O)[O-])cs1	mol13651	Cc1nc(C(=O)O)cs1
3.9000001	OCHEM	0	-1	Cc1nc(C(=O)O)cs1,Cc1[nH+]c(C(=O)[O-])cs1	Cc1nc(C(=O)[O-])cs1	mol13651	Cc1nc(C(=O)O)cs1
3.90000009536743	QSARToolbox	0	-1	Cc1nc(C(=O)O)cs1,Cc1[nH+]c(C(=O)[O-])cs1	Cc1nc(C(=O)[O-])cs1	mol13651	Cc1nc(C(=O)O)cs1
10.18	Datawarrior	1	0	[NH3+]C[C@H]1CCCC[C@@H]1O	NC[C@H]1CCCC[C@@H]1O	mol13652	NC[C@H]1CCCC[C@@H]1O
10.16	Datawarrior	1	0	C[NH2+][C@H]1CCCC[C@@H]1O	CN[C@H]1CCCC[C@@H]1O	mol13653	CN[C@H]1CCCC[C@@H]1O
9.35	Datawarrior	1	0	[NH3+][C@H]1CCCCC[C@@H]1O	N[C@H]1CCCCC[C@@H]1O	mol13654	N[C@H]1CCCCC[C@@H]1O
9.5	Datawarrior	1	0	C[C@H]1CC[C@H](O)[C@@H]([NH3+])C1	C[C@H]1CC[C@H](O)[C@@H](N)C1	mol13655	CC1CC[C@H](O)[C@@H](N)C1
8.55	Datawarrior	1	0	CC[NH+](CC)C[C@@H]1CO1	CCN(CC)C[C@@H]1CO1	mol13656	CCN(CC)CC1CO1
8.5500002	OCHEM	1	0	CC[NH+](CC)C[C@@H]1CO1	CCN(CC)C[C@@H]1CO1	mol13656	CCN(CC)CC1CO1
5.38	Datawarrior	1	0	OCCc1ccc[nH+]c1	OCCc1cccnc1	mol13657	OCCc1cccnc1
5.3800001	OCHEM	1	0	OCCc1ccc[nH+]c1	OCCc1cccnc1	mol13657	OCCc1cccnc1
5.38000011444092	QSARToolbox	1	0	OCCc1ccc[nH+]c1	OCCc1cccnc1	mol13657	OCCc1cccnc1
11.33	Datawarrior	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
11.3299999237061	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.6800003051758	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.789999961853	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
11.0100002288818	QSARToolbox	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.955	AttenGpKa training set	0	-1	O/N=C\c1ccccc1	[O-]/N=C\c1ccccc1	mol13658	O/N=C\c1ccccc1
10.75	Datawarrior	0	-1	O/N=C/c1ccccc1	[O-]/N=C/c1ccccc1	mol13659	O/N=C/c1ccccc1
10.735	AttenGpKa training set	0	-1	O/N=C/c1ccccc1	[O-]/N=C/c1ccccc1	mol13659	O/N=C/c1ccccc1
5.9	Datawarrior	1	0	C[C@H]1CC[NH+](O)C1(C)C	C[C@H]1CCN(O)C1(C)C	mol10266	CC1CCN(O)C1(C)C
5.9000001	OCHEM	1	0	C[C@H]1CC[NH+](O)C1(C)C	C[C@H]1CCN(O)C1(C)C	mol10266	CC1CCN(O)C1(C)C
4.34	Datawarrior	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
4.3400002	OCHEM	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
4.34000015258789	QSARToolbox	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
6.19999980926514	QSARToolbox	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
3.8	AttenGpKa training set	1	0	[NH3+]OCc1ccccc1	NOCc1ccccc1	mol13660	NOCc1ccccc1
5.54	Datawarrior	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
5.53999996185303	QSARToolbox	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
5.6	AttenGpKa training set	1	0	C#CC[NH+]1CCOCC1	C#CCN1CCOCC1	mol13661	C#CCN1CCOCC1
9.49	Datawarrior	1	0	C[C@]1(O)CCCC[C@@H]1[NH3+]	C[C@]1(O)CCCC[C@@H]1N	mol13662	C[C@]1(O)CCCC[C@@H]1N
4.55	Datawarrior	1	0	Cc1cccc(C=O)[nH+]1	Cc1cccc(C=O)n1	mol13663	Cc1cccc(C=O)n1
4.5500002	OCHEM	1	0	Cc1cccc(C=O)[nH+]1	Cc1cccc(C=O)n1	mol13663	Cc1cccc(C=O)n1
5.38	Datawarrior	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
5.3800001	OCHEM	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
5.38000011444092	QSARToolbox	0	-1	CC1(C)SC(=S)NC1=O	CC1(C)SC(=S)[N-]C1=O	mol13665	CC1(C)SC(=S)NC1=O
6.27	Datawarrior	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
6.26999998092651	QSARToolbox	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
6.3	AttenGpKa training set	1	0	ClCC[NH+]1CCOCC1	ClCCN1CCOCC1	mol13666	ClCCN1CCOCC1
2.58	Datawarrior	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
2.5799999	OCHEM	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
2.57999992370605	QSARToolbox	1	0	O[NH2+]c1ccc(Cl)cc1	ONc1ccc(Cl)cc1	mol13667	ONc1ccc(Cl)cc1
7.6	Datawarrior	0	-1	O=C1CCCC(=O)N1O	O=C1CCCC(=O)N1[O-]	mol9397	O=C1CCCC(=O)N1O
7.5999999	OCHEM	0	-1	O=C1CCCC(=O)N1O	O=C1CCCC(=O)N1[O-]	mol9397	O=C1CCCC(=O)N1O
3.25	Datawarrior	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.4	Datawarrior	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.325	OCHEM	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.3199999332428	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.59999990463257	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.31605005264282	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.32	AttenGpKa training set	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
6.15	Datawarrior	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.1500001	OCHEM	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.19999980926514	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.13000011444092	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.1100001335144	QSARToolbox	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
6.196666667	AttenGpKa training set	0	-1	CC1(C)OC(=O)NC1=O	CC1(C)OC(=O)[N-]C1=O	mol9395	CC1(C)OC(=O)NC1=O
1.92	Datawarrior	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.64	Datawarrior	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.69999980926514	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.47000026702881	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.92999994754791	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.14000034332275	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.57999992370606	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.72999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.78999996185303	QSARToolbox	1	0	O=C(O)[C@@H]1C[C@@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
9.68000030517578	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](O)CN1	O=C([O-])[C@@H]1C[C@@H](O)CN1	mol13669	O=C(O)[C@@H]1C[C@@H](O)CN1
1.91	Datawarrior	1	0	CC(C)n1nnnc1[NH3+],CC(C)n1n[nH+]nc1N,CC(C)n1[nH+]nnc1N,CC(C)n1nn[nH+]c1N	CC(C)n1nnnc1N	mol4300	CC(C)n1nnnc1N
1.9099999666214	QSARToolbox	1	0	CC(C)n1nnnc1[NH3+],CC(C)n1n[nH+]nc1N,CC(C)n1[nH+]nnc1N,CC(C)n1nn[nH+]c1N	CC(C)n1nnnc1N	mol4300	CC(C)n1nnnc1N
1.8	Datawarrior	1	0	CCCn1nnnc1[NH3+],CCCn1[nH+]nnc1N,CCCn1nn[nH+]c1N,CCCn1n[nH+]nc1N	CCCn1nnnc1N	mol4306	CCCn1nnnc1N
1.79999995231628	QSARToolbox	1	0	CCCn1nnnc1[NH3+],CCCn1[nH+]nnc1N,CCCn1nn[nH+]c1N,CCCn1n[nH+]nc1N	CCCn1nnnc1N	mol4306	CCCn1nnnc1N
1.47	Datawarrior	0	-1	N#Cc1nn[nH]c1C#N	N#Cc1nn[n-]c1C#N	mol13670	N#Cc1nn[nH]c1C#N
1.47000002861023	QSARToolbox	0	-1	N#Cc1nn[nH]c1C#N	N#Cc1nn[n-]c1C#N	mol13670	N#Cc1nn[nH]c1C#N
5.78	Datawarrior	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
1.47	Datawarrior	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
5.7800002	OCHEM	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
5.75	QSARToolbox	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
1.4099999666214	QSARToolbox	1	0	Nc1ncnc(N)c1[NH3+],Nc1nc[nH+]c(N)c1N,Nc1ncnc([NH3+])c1N	Nc1ncnc(N)c1N	mol13671	Nc1ncnc(N)c1N
3.95	Datawarrior	0	-1	O=[N+]([O-])Nc1nnc[nH]1	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
3.95000004768372	QSARToolbox	0	-1	O=[N+]([O-])Nc1nnc[nH]1	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
10.8000001907349	QSARToolbox	-1	-2	O=[N+]([O-])[N-]c1nnc[nH]1,O=[N+]([O-])Nc1nnc[n-]1	O=[N+]([O-])[N-]c1nnc[n-]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
-2.5	AttenGpKa training set	1	0	O=[N+]([O-])Nc1n[nH+]c[nH]1,O=[N+]([O-])Nc1[nH]cn[nH+]1,O=[N+]([O-])[NH2+]c1nnc[nH]1	O=[N+]([O-])Nc1nnc[nH]1	mol4291	O=[N+]([O-])Nc1nnc[nH]1
10.8	Datawarrior	-1	-2	O=[N+]([O-])[N-]c1nc[nH]n1,O=[N+]([O-])Nc1nc[n-]n1	O=[N+]([O-])[N-]c1nc[n-]n1	mol13673	O=[N+]([O-])[N-]c1nc[nH]n1
4.53	Datawarrior	0	-1	CC(=O)Nc1nnn[nH]1	CC(=O)Nc1nnn[n-]1	mol13674	CC(=O)Nc1nnn[nH]1
4.5300002	OCHEM	0	-1	CC(=O)Nc1nnn[nH]1	CC(=O)Nc1nnn[n-]1	mol13674	CC(=O)Nc1nnn[nH]1
4.49	AttenGpKa training set	0	-1	CC(=O)Nc1nnn[nH]1	CC(=O)Nc1nnn[n-]1	mol13674	CC(=O)Nc1nnn[nH]1
5.48	Datawarrior	0	-1	Cn1cnc(/N=N/[O-])[nH+]1,Cn1c[nH+]c(/N=N/[O-])n1,Cn1cnc(/N=N/O)n1	Cn1cnc(/N=N/[O-])n1	mol13675	Cn1cnc(/N=N/O)n1
5.48000001907349	QSARToolbox	0	-1	Cn1cnc(/N=N/[O-])[nH+]1,Cn1c[nH+]c(/N=N/[O-])n1,Cn1cnc(/N=N/O)n1	Cn1cnc(/N=N/[O-])n1	mol13675	Cn1cnc(/N=N/O)n1
4.45	Datawarrior	1	0	Cn1[nH+]c[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/O,Cn1ncnc1/N=[NH+]/O,Cn1nc[nH+]c1/N=N/O	Cn1nc[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/[O-],Cn1ncnc1/N=N/O	mol13676	Cn1ncnc1/N=N/O
4.4499998	OCHEM	1	0	Cn1[nH+]c[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/O,Cn1ncnc1/N=[NH+]/O,Cn1nc[nH+]c1/N=N/O	Cn1nc[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/[O-],Cn1ncnc1/N=N/O	mol13676	Cn1ncnc1/N=N/O
4.44999980926514	QSARToolbox	1	0	Cn1[nH+]c[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/O,Cn1ncnc1/N=[NH+]/O,Cn1nc[nH+]c1/N=N/O	Cn1nc[nH+]c1/N=N/[O-],Cn1[nH+]cnc1/N=N/[O-],Cn1ncnc1/N=N/O	mol13676	Cn1ncnc1/N=N/O
10.64	Datawarrior	1	0	C1CNCC[NH2+]CCN1	C1CNCCNCCN1	mol13677	C1CNCCNCCN1
6.97	Datawarrior	2	1	C1C[NH2+]CC[NH2+]CCN1	C1CNCC[NH2+]CCN1	mol13677	C1CNCCNCCN1
6.96999979019165	QSARToolbox	2	1	C1C[NH2+]CC[NH2+]CCN1	C1CNCC[NH2+]CCN1	mol13677	C1CNCCNCCN1
9.75	Datawarrior	0	-1	Cc1nc([N+](=O)[O-])c[nH]1	Cc1nc([N+](=O)[O-])c[n-]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
0.86	AttenGpKa training set	1	0	Cc1[nH]cc([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c[nH]1	mol13678	Cc1nc([N+](=O)[O-])c[nH]1
-1.3	Datawarrior	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
5.9	Datawarrior	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
5.9000001	OCHEM	0	-1	O=[N+]([O-])c1[nH]cnc1Cl	O=[N+]([O-])c1[n-]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
-1.48	AttenGpKa training set	1	0	O=[N+]([O-])c1[nH]c[nH+]c1Cl	O=[N+]([O-])c1[nH]cnc1Cl	mol6661	O=[N+]([O-])c1[nH]cnc1Cl
0.61	Datawarrior	1	0	[NH3+]c1ncc([N+](=O)[O-])s1,Nc1[nH+]cc([N+](=O)[O-])s1	Nc1ncc([N+](=O)[O-])s1	mol13679	Nc1ncc([N+](=O)[O-])s1
0.61000001	OCHEM	1	0	[NH3+]c1ncc([N+](=O)[O-])s1,Nc1[nH+]cc([N+](=O)[O-])s1	Nc1ncc([N+](=O)[O-])s1	mol13679	Nc1ncc([N+](=O)[O-])s1
0.610000014305115	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])s1,Nc1[nH+]cc([N+](=O)[O-])s1	Nc1ncc([N+](=O)[O-])s1	mol13679	Nc1ncc([N+](=O)[O-])s1
4.69	Datawarrior	1	0	Cc1cnc(O)[nH+]c1N,Cc1c[nH+]c(O)nc1N,Cc1cnc(O)nc1[NH3+]	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	mol4089	Cc1cnc(O)nc1N
12.4	Datawarrior	0	-1	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	Cc1cnc([O-])nc1N	mol4089	Cc1cnc(O)nc1N
4.6	AttenGpKa training set	1	0	Cc1cnc(O)[nH+]c1N,Cc1c[nH+]c(O)nc1N,Cc1cnc(O)nc1[NH3+]	Cc1cnc([O-])nc1[NH3+],Cc1cnc(O)nc1N	mol4089	Cc1cnc(O)nc1N
1.7	Datawarrior	1	0	Cc1nc(N)cc(O)[nH+]1,Cc1nc([O-])cc([NH3+])[nH+]1,Cc1nc([NH3+])cc(O)n1,Cc1nc(O)cc(N)[nH+]1	Cc1nc([O-])cc(N)[nH+]1,Cc1nc(N)cc(O)n1,Cc1nc([NH3+])cc([O-])n1	mol13680	Cc1nc(N)cc(O)n1
8.4	Datawarrior	0	-1	Cc1nnc(/C=N/O)s1,Cc1n[nH+]c(/C=N/[O-])s1,Cc1[nH+]nc(/C=N/[O-])s1	Cc1nnc(/C=N/[O-])s1	mol13681	Cc1nnc(/C=N/O)s1
4.6	Datawarrior	0	-1	O=C(O)CCCOC(=O)CCCBr	O=C([O-])CCCOC(=O)CCCBr	mol13682	O=C(O)CCCOC(=O)CCCBr
4.5999999	OCHEM	0	-1	O=C(O)CCCOC(=O)CCCBr	O=C([O-])CCCOC(=O)CCCBr	mol13682	O=C(O)CCCOC(=O)CCCBr
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCOC(=O)CCCBr	O=C([O-])CCCOC(=O)CCCBr	mol13682	O=C(O)CCCOC(=O)CCCBr
11.77	Datawarrior	0	-1	CC(C)(C)C(=O)CC(=O)C(C)(C)C	CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C	mol13683	CC(C)(C)C(=O)CC(=O)C(C)(C)C
11.8000001907349	QSARToolbox	0	-1	CC(C)(C)C(=O)CC(=O)C(C)(C)C	CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C	mol13683	CC(C)(C)C(=O)CC(=O)C(C)(C)C
11.7700004577637	QSARToolbox	0	-1	CC(C)(C)C(=O)CC(=O)C(C)(C)C	CC(C)(C)C(=O)[CH-]C(=O)C(C)(C)C	mol13683	CC(C)(C)C(=O)CC(=O)C(C)(C)C
4.98	Datawarrior	0	-1	C[Si](C)(CCCCl)CCCC(=O)O	C[Si](C)(CCCCl)CCCC(=O)[O-]	mol13684	C[Si](C)(CCCCl)CCCC(=O)O
4.98000001907349	QSARToolbox	0	-1	C[Si](C)(CCCCl)CCCC(=O)O	C[Si](C)(CCCCl)CCCC(=O)[O-]	mol13684	C[Si](C)(CCCCl)CCCC(=O)O
5.05	Datawarrior	0	-1	C[C@@H](C[Si](C)(C)CCCCl)C(=O)O	C[C@@H](C[Si](C)(C)CCCCl)C(=O)[O-]	mol13685	CC(C[Si](C)(C)CCCCl)C(=O)O
5.0500002	OCHEM	0	-1	C[C@@H](C[Si](C)(C)CCCCl)C(=O)O	C[C@@H](C[Si](C)(C)CCCCl)C(=O)[O-]	mol13685	CC(C[Si](C)(C)CCCCl)C(=O)O
5.05000019073486	QSARToolbox	0	-1	C[C@@H](C[Si](C)(C)CCCCl)C(=O)O	C[C@@H](C[Si](C)(C)CCCCl)C(=O)[O-]	mol13685	CC(C[Si](C)(C)CCCCl)C(=O)O
3.23	Datawarrior	0	-1	CCCCCP(=O)(O)CCCCC	CCCCCP(=O)([O-])CCCCC	mol13686	CCCCCP(=O)(O)CCCCC
3.23000001907349	QSARToolbox	0	-1	CCCCCP(=O)(O)CCCCC	CCCCCP(=O)([O-])CCCCC	mol13686	CCCCCP(=O)(O)CCCCC
3.26	Datawarrior	0	-1	CC(C)CCP(=O)(O)CCC(C)C	CC(C)CCP(=O)([O-])CCC(C)C	mol13687	CC(C)CCP(=O)(O)CCC(C)C
3.25999999046326	QSARToolbox	0	-1	CC(C)CCP(=O)(O)CCC(C)C	CC(C)CCP(=O)([O-])CCC(C)C	mol13687	CC(C)CCP(=O)(O)CCC(C)C
7.27	Datawarrior	2	1	NC(=O)C[NH2+]CCC[NH2+]CC(N)=O	NC(=O)CNCCC[NH2+]CC(N)=O	mol13689	NC(=O)CNCCCNCC(N)=O
6.32999992370606	QSARToolbox	2	1	NC(=O)C[NH2+]CCC[NH2+]CC(N)=O	NC(=O)CNCCC[NH2+]CC(N)=O	mol13689	NC(=O)CNCCCNCC(N)=O
5.5	Datawarrior	0	-1	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10265	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.46	AttenGpKa training set	0	-1	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol10265	CCCCCCC([N+](=O)[O-])[N+](=O)[O-]
9.37	Datawarrior	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
9.3699999	OCHEM	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
9.36999988555908	QSARToolbox	1	0	C=C(C)C(=O)NCC[NH+](CC)CC	C=C(C)C(=O)NCCN(CC)CC	mol13691	C=C(C)C(=O)NCCN(CC)CC
9.39	Datawarrior	1	0	C=CC(=O)NC(C)(C)CC[NH+](C)C	C=CC(=O)NC(C)(C)CCN(C)C	mol13692	C=CC(=O)NC(C)(C)CCN(C)C
9.3900003	OCHEM	1	0	C=CC(=O)NC(C)(C)CC[NH+](C)C	C=CC(=O)NC(C)(C)CCN(C)C	mol13692	C=CC(=O)NC(C)(C)CCN(C)C
9.39000034332275	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+](C)C	C=CC(=O)NC(C)(C)CCN(C)C	mol13692	C=CC(=O)NC(C)(C)CCN(C)C
10.74	Datawarrior	1	0	C[Si](C)(CCN)O[Si](C)(C)CC[NH3+]	C[Si](C)(CCN)O[Si](C)(C)CCN	mol13693	C[Si](C)(CCN)O[Si](C)(C)CCN
11.01	Datawarrior	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
11.0	OCHEM	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
11.1000003814697	QSARToolbox	1	0	CCCCCC[NH2+]CCCCCC	CCCCCCNCCCCCC	mol936	CCCCCCNCCCCCC
10.8	Datawarrior	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
10.89	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
9.93	OCHEM	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
10.485	OCHEM	1	0	CCCC[NH+](CCCC)CCCC	CCCCN(CCCC)CCCC	mol2047	CCCCN(CCCC)CCCC
8.2	Datawarrior	1	0	C#CC(CC)(CC)[NH+](CC)C(C)C	C#CC(CC)(CC)N(CC)C(C)C	mol13694	C#CC(CC)(CC)N(CC)C(C)C
8.1999998	OCHEM	1	0	C#CC(CC)(CC)[NH+](CC)C(C)C	C#CC(CC)(CC)N(CC)C(C)C	mol13694	C#CC(CC)(CC)N(CC)C(C)C
9.12	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]CCCC	C=C(C)C(=O)OCCNCCCC	mol13695	C=C(C)C(=O)OCCNCCCC
9.1199999	OCHEM	1	0	C=C(C)C(=O)OCC[NH2+]CCCC	C=C(C)C(=O)OCCNCCCC	mol13695	C=C(C)C(=O)OCCNCCCC
9.11999988555908	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CCCC	C=C(C)C(=O)OCCNCCCC	mol13695	C=C(C)C(=O)OCCNCCCC
8.91	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]CC(C)C	C=C(C)C(=O)OCCNCC(C)C	mol13696	C=C(C)C(=O)OCCNCC(C)C
8.9099998	OCHEM	1	0	C=C(C)C(=O)OCC[NH2+]CC(C)C	C=C(C)C(=O)OCCNCC(C)C	mol13696	C=C(C)C(=O)OCCNCC(C)C
8.90999984741211	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CC(C)C	C=C(C)C(=O)OCCNCC(C)C	mol13696	C=C(C)C(=O)OCCNCC(C)C
8.66	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](CC)CC	C=C(C)C(=O)OCCN(CC)CC	mol13697	C=C(C)C(=O)OCCN(CC)CC
8.6599998	OCHEM	1	0	C=C(C)C(=O)OCC[NH+](CC)CC	C=C(C)C(=O)OCCN(CC)CC	mol13697	C=C(C)C(=O)OCCN(CC)CC
7.39	Datawarrior	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
7.3899999	OCHEM	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
7.3899998664856	QSARToolbox	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
6.6100001335144	QSARToolbox	1	0	C=CC[NH+](C)CCOC(=O)C(=C)C	C=CCN(C)CCOC(=O)C(=C)C	mol13698	C=CCN(C)CCOC(=O)C(=C)C
8.8	Datawarrior	1	0	CC(C)C[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)CN(C[C@H](C)O)C[C@H](C)O	mol3169	CC(C)CN(CC(C)O)CC(C)O
8.8000002	OCHEM	1	0	CC(C)C[NH+](C[C@H](C)O)C[C@H](C)O	CC(C)CN(C[C@H](C)O)C[C@H](C)O	mol3169	CC(C)CN(CC(C)O)CC(C)O
9.3	Datawarrior	1	0	CCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3213	CCCCN(CC(C)O)CC(C)O
9.3000002	OCHEM	1	0	CCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3213	CCCCN(CC(C)O)CC(C)O
9.36	Datawarrior	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	C[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol3170	CC(O)CN(CC(C)O)C(C)(C)C
9.3599997	OCHEM	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	C[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol3170	CC(O)CN(CC(C)O)C(C)(C)C
9.4	OCHEM	1	0	C[C@H](O)C[NH+](C[C@H](C)O)C(C)(C)C	C[C@H](O)CN(C[C@H](C)O)C(C)(C)C	mol3170	CC(O)CN(CC(C)O)C(C)(C)C
4.57	Datawarrior	1	0	[NH3+]CCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCC(=O)[O-],NCCCCCCCCCC(=O)O	mol13699	NCCCCCCCCCC(=O)O
11.01	Datawarrior	0	-1	[NH3+]CCCCCCCCCC(=O)[O-],NCCCCCCCCCC(=O)O	NCCCCCCCCCC(=O)[O-]	mol13699	NCCCCCCCCCC(=O)O
4.5700002	OCHEM	1	0	[NH3+]CCCCCCCCCC(=O)O	[NH3+]CCCCCCCCCC(=O)[O-],NCCCCCCCCCC(=O)O	mol13699	NCCCCCCCCCC(=O)O
4.12	Datawarrior	1	0	[NH3+]CCCC#CC#CCCC(=O)O	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	mol13700	NCCCC#CC#CCCC(=O)O
9.94	Datawarrior	0	-1	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	NCCCC#CC#CCCC(=O)[O-]	mol13700	NCCCC#CC#CCCC(=O)O
4.1199999	OCHEM	1	0	[NH3+]CCCC#CC#CCCC(=O)O	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	mol13700	NCCCC#CC#CCCC(=O)O
9.9399996	OCHEM	0	-1	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	NCCCC#CC#CCCC(=O)[O-]	mol13700	NCCCC#CC#CCCC(=O)O
4.11999988555908	QSARToolbox	1	0	[NH3+]CCCC#CC#CCCC(=O)O	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	mol13700	NCCCC#CC#CCCC(=O)O
9.27000045776367	QSARToolbox	0	-1	[NH3+]CCCC#CC#CCCC(=O)[O-],NCCCC#CC#CCCC(=O)O	NCCCC#CC#CCCC(=O)[O-]	mol13700	NCCCC#CC#CCCC(=O)O
14.65	Datawarrior	-1	-2	CC(C)(C)C(=O)[N-][C@@H](O)C(Cl)(Cl)Cl,CC(C)(C)C(=O)N[C@@H]([O-])C(Cl)(Cl)Cl	CC(C)(C)C(=O)[N-][C@@H]([O-])C(Cl)(Cl)Cl	mol13701	CC(C)(C)C(=O)NC(O)C(Cl)(Cl)Cl
14.6499996185303	QSARToolbox	-1	-2	CC(C)(C)C(=O)[N-][C@@H](O)C(Cl)(Cl)Cl,CC(C)(C)C(=O)N[C@@H]([O-])C(Cl)(Cl)Cl	CC(C)(C)C(=O)[N-][C@@H]([O-])C(Cl)(Cl)Cl	mol13701	CC(C)(C)C(=O)NC(O)C(Cl)(Cl)Cl
8.98	Datawarrior	-2	-3	CN(C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CC(P(=O)([O-])[O-])P(=O)(O)O	C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-],CN(C)CC(P(=O)([O-])[O-])P(=O)([O-])O	mol13702	CN(C)CC(P(=O)(O)O)P(=O)(O)O
5.75	Datawarrior	-1	-2	CN(C)CC(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)(O)O	CN(C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CC(P(=O)([O-])[O-])P(=O)(O)O	mol13702	CN(C)CC(P(=O)(O)O)P(=O)(O)O
8.9799995	OCHEM	-2	-3	CN(C)CC(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CC(P(=O)([O-])[O-])P(=O)(O)O	C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-],CN(C)CC(P(=O)([O-])[O-])P(=O)([O-])O	mol13702	CN(C)CC(P(=O)(O)O)P(=O)(O)O
5.48	Datawarrior	0	-1	CCOC(=O)C(=NO)C(=O)OCC	CCOC(=O)C(=N[O-])C(=O)OCC	mol13703	CCOC(=O)C(=NO)C(=O)OCC
5.48000001907349	QSARToolbox	0	-1	CCOC(=O)C(=NO)C(=O)OCC	CCOC(=O)C(=N[O-])C(=O)OCC	mol13703	CCOC(=O)C(=NO)C(=O)OCC
2.93	Datawarrior	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
8.31	Datawarrior	0	-1	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	NCC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
2.9300001	OCHEM	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
2.94000005722046	QSARToolbox	1	0	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)O	NC(=O)C[C@H](NC(=O)C[NH3+])C(=O)[O-],NCC(=O)N[C@@H](CC(N)=O)C(=O)O	mol13705	NCC(=O)NC(CC(N)=O)C(=O)O
7.21	Datawarrior	0	-1	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	NC(=O)C[C@H](N)C(=O)NCC(=O)[O-]	mol13706	NC(=O)CC(N)C(=O)NCC(=O)O
2.9	Datawarrior	1	0	NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol13706	NC(=O)CC(N)C(=O)NCC(=O)O
2.9000001	OCHEM	1	0	NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)O	NC(=O)C[C@H](N)C(=O)NCC(=O)O,NC(=O)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol13706	NC(=O)CC(N)C(=O)NCC(=O)O
6.95	Datawarrior	1	0	COC(=O)[C@H]([NH3+])CCONC(N)=O	COC(=O)[C@H](N)CCONC(N)=O	mol13707	COC(=O)C(N)CCONC(N)=O
6.9499998	OCHEM	1	0	COC(=O)[C@H]([NH3+])CCONC(N)=O	COC(=O)[C@H](N)CCONC(N)=O	mol13707	COC(=O)C(N)CCONC(N)=O
6.94999980926514	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])CCONC(N)=O	COC(=O)[C@H](N)CCONC(N)=O	mol13707	COC(=O)C(N)CCONC(N)=O
2.13	Datawarrior	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H](NCCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
2.1300001	OCHEM	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H](NCCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
2.13000011444092	QSARToolbox	2	1	[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)O	NNC(=O)C[C@@H]([NH2+]CCO)C(=O)O,[NH3+]NC(=O)C[C@@H](NCCO)C(=O)O,[NH3+]NC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol13708	NNC(=O)CC(NCCO)C(=O)O
5.15	Datawarrior	0	-1	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O	CC(C)(C(N)=O)S(=O)(=O)[N-]C(N)=O	mol13709	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O
5.1500001	OCHEM	0	-1	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O	CC(C)(C(N)=O)S(=O)(=O)[N-]C(N)=O	mol13709	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O
5.15000009536743	QSARToolbox	0	-1	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O	CC(C)(C(N)=O)S(=O)(=O)[N-]C(N)=O	mol13709	CC(C)(C(N)=O)S(=O)(=O)NC(N)=O
9.83	Datawarrior	0	-1	CN(CCC[NH+](C)C)C(=O)/C=N/[O-],CN(C)CCCN(C)C(=O)/C=N/O	CN(C)CCCN(C)C(=O)/C=N/[O-]	mol13710	CN(C)CCCN(C)C(=O)/C=N/O
8.68	Datawarrior	1	0	CN(CCC[NH+](C)C)C(=O)/C=N/O,CN(C)CCCN(C)C(=O)/C=[NH+]/O	CN(CCC[NH+](C)C)C(=O)/C=N/[O-],CN(C)CCCN(C)C(=O)/C=N/O	mol13710	CN(C)CCCN(C)C(=O)/C=N/O
8.81	Datawarrior	1	0	C[NH+](C)CCCCNC(=O)/C=N/O,CN(C)CCCCNC(=O)/C=[NH+]/O	C[NH+](C)CCCCNC(=O)/C=N/[O-],CN(C)CCCCNC(=O)/C=N/O	mol13711	CN(C)CCCCNC(=O)/C=N/O
10.13	Datawarrior	0	-1	C[NH+](C)CCCCNC(=O)/C=N/[O-],CN(C)CCCCNC(=O)/C=N/O	CN(C)CCCCNC(=O)/C=N/[O-]	mol13711	CN(C)CCCCNC(=O)/C=N/O
8.72	Datawarrior	1	0	CCN(C)CCCNC(=O)/C=[NH+]/O,CC[NH+](C)CCCNC(=O)/C=N/O	CC[NH+](C)CCCNC(=O)/C=N/[O-],CCN(C)CCCNC(=O)/C=N/O	mol13712	CCN(C)CCCNC(=O)/C=N/O
9.97	Datawarrior	0	-1	CC[NH+](C)CCCNC(=O)/C=N/[O-],CCN(C)CCCNC(=O)/C=N/O	CCN(C)CCCNC(=O)/C=N/[O-]	mol13712	CCN(C)CCCNC(=O)/C=N/O
6.46	Datawarrior	0	-1	N#CCC[NH2+][C@H](CC(N)=O)C(=O)[O-],N#CCCN[C@H](CC(N)=O)C(=O)O	N#CCCN[C@H](CC(N)=O)C(=O)[O-]	mol13713	N#CCCNC(CC(N)=O)C(=O)O
6.46000003814697	QSARToolbox	0	-1	N#CCC[NH2+][C@H](CC(N)=O)C(=O)[O-],N#CCCN[C@H](CC(N)=O)C(=O)O	N#CCCN[C@H](CC(N)=O)C(=O)[O-]	mol13713	N#CCCNC(CC(N)=O)C(=O)O
4.6	Datawarrior	0	-1	O=c1cc(O)c2ccc(O)cc2o1	O=c1cc(O)c2ccc([O-])cc2o1,O=c1cc([O-])c2ccc(O)cc2o1	mol13714	O=c1cc(O)c2ccc(O)cc2o1
7.14	Datawarrior	-1	-2	O=c1cc(O)c2ccc([O-])cc2o1,O=c1cc([O-])c2ccc(O)cc2o1	O=c1cc([O-])c2ccc([O-])cc2o1	mol13714	O=c1cc(O)c2ccc(O)cc2o1
4.5999999	OCHEM	0	-1	O=c1cc(O)c2ccc(O)cc2o1	O=c1cc(O)c2ccc([O-])cc2o1,O=c1cc([O-])c2ccc(O)cc2o1	mol13714	O=c1cc(O)c2ccc(O)cc2o1
4.59999990463257	QSARToolbox	0	-1	O=c1cc(O)c2ccc(O)cc2o1	O=c1cc(O)c2ccc([O-])cc2o1,O=c1cc([O-])c2ccc(O)cc2o1	mol13714	O=c1cc(O)c2ccc(O)cc2o1
6.9	Datawarrior	0	-1	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc([O-])c(O)c2o1,O=c1ccc2ccc(O)c([O-])c2o1	mol13715	O=c1ccc2ccc(O)c(O)c2o1
6.9000001	OCHEM	0	-1	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc([O-])c(O)c2o1,O=c1ccc2ccc(O)c([O-])c2o1	mol13715	O=c1ccc2ccc(O)c(O)c2o1
6.44000005722046	QSARToolbox	0	-1	O=c1ccc2ccc(O)c(O)c2o1	O=c1ccc2ccc([O-])c(O)c2o1,O=c1ccc2ccc(O)c([O-])c2o1	mol13715	O=c1ccc2ccc(O)c(O)c2o1
7.63	Datawarrior	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
7.6300001	OCHEM	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
7.63000011444092	QSARToolbox	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
5.62	AttenGpKa training set	0	-1	O=c1ccc2cc(O)c(O)cc2o1	O=c1ccc2cc(O)c([O-])cc2o1,O=c1ccc2cc([O-])c(O)cc2o1	mol13716	O=c1ccc2cc(O)c(O)cc2o1
10.0	Datawarrior	0	-1	O=c1ccc2ccccc2cc1O	O=c1ccc2ccccc2cc1[O-]	mol13717	O=c1ccc2ccccc2cc1O
9.64	Datawarrior	0	-1	COc1ccc2cc(O)ccc2c1	COc1ccc2cc([O-])ccc2c1	mol13718	COc1ccc2cc(O)ccc2c1
9.6400003	OCHEM	0	-1	COc1ccc2cc(O)ccc2c1	COc1ccc2cc([O-])ccc2c1	mol13718	COc1ccc2cc(O)ccc2c1
4.6	Datawarrior	0	-1	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13719	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
4.59999990463257	QSARToolbox	0	-1	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol13719	Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
6.5	Datawarrior	0	-1	CCC1C(=O)c2ccccc2C1=O	CC[C-]1C(=O)c2ccccc2C1=O	mol13720	CCC1C(=O)c2ccccc2C1=O
5.2	Datawarrior	0	-1	O=C1CC(=O)CC2(CCCCC2)C1	O=C1[CH-]C2(CCCCC2)CC(=O)C1,O=C1[CH-]C(=O)CC2(CCCCC2)C1	mol13721	O=C1CC(=O)CC2(CCCCC2)C1
5.1999998	OCHEM	0	-1	O=C1CC(=O)CC2(CCCCC2)C1	O=C1[CH-]C2(CCCCC2)CC(=O)C1,O=C1[CH-]C(=O)CC2(CCCCC2)C1	mol13721	O=C1CC(=O)CC2(CCCCC2)C1
8.27	Datawarrior	0	-1	O=c1cc(-c2ccc(O)cc2)ss1	O=c1cc(-c2ccc([O-])cc2)ss1	mol13723	O=c1cc(-c2ccc(O)cc2)ss1
8.2700005	OCHEM	0	-1	O=c1cc(-c2ccc(O)cc2)ss1	O=c1cc(-c2ccc([O-])cc2)ss1	mol13723	O=c1cc(-c2ccc(O)cc2)ss1
4.67	Datawarrior	0	-1	O=[Se@@](O)c1ccc2ccccc2c1	O=[Se@@]([O-])c1ccc2ccccc2c1	mol13724	O=[Se](O)c1ccc2ccccc2c1
4.6700001	OCHEM	0	-1	O=[Se@@](O)c1ccc2ccccc2c1	O=[Se@@]([O-])c1ccc2ccccc2c1	mol13724	O=[Se](O)c1ccc2ccccc2c1
4.67000007629395	QSARToolbox	0	-1	O=[Se@@](O)c1ccc2ccccc2c1	O=[Se@@]([O-])c1ccc2ccccc2c1	mol13724	O=[Se](O)c1ccc2ccccc2c1
4.53	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc(Cl)cc1	mol13725	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
4.53000020980835	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc(Cl)cc1	mol13725	O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
4.51	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1	O=C([O-])[C@H]1C[C@@H]1c1cccc(Cl)c1	mol13726	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1	O=C([O-])[C@H]1C[C@@H]1c1cccc(Cl)c1	mol13726	O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1
9.54	Datawarrior	0	-1	CCc1cccc2ccc(O)cc12	CCc1cccc2ccc([O-])cc12	mol13727	CCc1cccc2ccc(O)cc12
9.53999996185303	QSARToolbox	0	-1	CCc1cccc2ccc(O)cc12	CCc1cccc2ccc([O-])cc12	mol13727	CCc1cccc2ccc(O)cc12
9.59	Datawarrior	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.64	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.63	OCHEM	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.5900002	OCHEM	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.635	OCHEM	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.64000034332275	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.5	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.59000015258789	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.63000011444092	QSARToolbox	0	-1	Oc1cccc(-c2ccccc2)c1	[O-]c1cccc(-c2ccccc2)c1	mol2152	Oc1cccc(-c2ccccc2)c1
9.47	Datawarrior	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.4700003	OCHEM	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.5	Baltruschat ChEMBL	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.39999961853027	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.55000019073486	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.51000022888184	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.23999977111816	QSARToolbox	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
9.496666667	AttenGpKa training set	0	-1	Oc1ccc(-c2ccccc2)cc1	[O-]c1ccc(-c2ccccc2)cc1	mol1382	Oc1ccc(-c2ccccc2)cc1
7.86	Datawarrior	0	-1	Oc1ccc(-c2cc(=S)ss2)cc1	[O-]c1ccc(-c2cc(=S)ss2)cc1	mol13728	Oc1ccc(-c2cc(=S)ss2)cc1
7.8600001	OCHEM	0	-1	Oc1ccc(-c2cc(=S)ss2)cc1	[O-]c1ccc(-c2cc(=S)ss2)cc1	mol13728	Oc1ccc(-c2cc(=S)ss2)cc1
2.33	Datawarrior	0	-1	COc1ccc(-c2c(O)c2=O)cc1	COc1ccc(-c2c([O-])c2=O)cc1	mol13730	COc1ccc(-c2c(O)c2=O)cc1
2.3299999	OCHEM	0	-1	COc1ccc(-c2c(O)c2=O)cc1	COc1ccc(-c2c([O-])c2=O)cc1	mol13730	COc1ccc(-c2c(O)c2=O)cc1
4.2	Datawarrior	0	-1	Cc1cccc2oc(=O)cc(O)c12	Cc1cccc2oc(=O)cc([O-])c12	mol13731	Cc1cccc2oc(=O)cc(O)c12
4.1999998	OCHEM	0	-1	Cc1cccc2oc(=O)cc(O)c12	Cc1cccc2oc(=O)cc([O-])c12	mol13731	Cc1cccc2oc(=O)cc(O)c12
3.38	Datawarrior	0	-1	O=C(O)[C@H]1CCc2ccccc2O1	O=C([O-])[C@H]1CCc2ccccc2O1	mol13732	O=C(O)C1CCc2ccccc2O1
3.3800001	OCHEM	0	-1	O=C(O)[C@H]1CCc2ccccc2O1	O=C([O-])[C@H]1CCc2ccccc2O1	mol13732	O=C(O)C1CCc2ccccc2O1
3.38000011444092	QSARToolbox	0	-1	O=C(O)[C@H]1CCc2ccccc2O1	O=C([O-])[C@H]1CCc2ccccc2O1	mol13732	O=C(O)C1CCc2ccccc2O1
4.59	Datawarrior	0	-1	COCC1=C(C(=O)O)[C@@H]2C=C[C@H]1C2	COCC1=C(C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol13733	COCC1=C(C(=O)O)C2C=CC1C2
4.5900002	OCHEM	0	-1	COCC1=C(C(=O)O)[C@@H]2C=C[C@H]1C2	COCC1=C(C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol13733	COCC1=C(C(=O)O)C2C=CC1C2
4.59000015258789	QSARToolbox	0	-1	COCC1=C(C(=O)O)[C@@H]2C=C[C@H]1C2	COCC1=C(C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol13733	COCC1=C(C(=O)O)C2C=CC1C2
4.45	Datawarrior	0	-1	COC1=C[C@H]2CC[C@]1(C(=O)O)CC2	COC1=C[C@H]2CC[C@]1(C(=O)[O-])CC2	mol13734	COC1=CC2CCC1(C(=O)O)CC2
4.4499998	OCHEM	0	-1	COC1=C[C@H]2CC[C@]1(C(=O)O)CC2	COC1=C[C@H]2CC[C@]1(C(=O)[O-])CC2	mol13734	COC1=CC2CCC1(C(=O)O)CC2
4.44999980926514	QSARToolbox	0	-1	COC1=C[C@H]2CC[C@]1(C(=O)O)CC2	COC1=C[C@H]2CC[C@]1(C(=O)[O-])CC2	mol13734	COC1=CC2CCC1(C(=O)O)CC2
5.05	Datawarrior	0	-1	""	""	mol13735	CC1(C)[C@@H]2CC[C@](C(=O)O)(C2)[C@H]1O
4.83	Datawarrior	0	-1	""	""	mol13736	CC1(C)[C@@H]2CC[C@](C(=O)O)(C2)[C@@H]1O
8.7	Datawarrior	0	-1	O=C1C=CC(=O)c2c(O)cccc21	O=C1C=CC(=O)c2c([O-])cccc21	mol13737	O=C1C=CC(=O)c2c(O)cccc21
8.6999998	OCHEM	0	-1	O=C1C=CC(=O)c2c(O)cccc21	O=C1C=CC(=O)c2c([O-])cccc21	mol13737	O=C1C=CC(=O)c2c(O)cccc21
1.73	Datawarrior	1	0	Cn1[nH+]ncc1Nc1ccccc1,Cn1nncc1[NH2+]c1ccccc1,Cn1n[nH+]cc1Nc1ccccc1	Cn1nncc1Nc1ccccc1	mol13738	Cn1nncc1Nc1ccccc1
2.23	Datawarrior	1	0	Cc1cc(C)n(-c2cc(C)[nH+][nH]2)n1,Cc1cc(-n2[nH+]c(C)cc2C)[nH]n1	Cc1cc(-n2nc(C)cc2C)[nH]n1	mol13739	Cc1cc(-n2nc(C)cc2C)[nH]n1
-2.4	Datawarrior	2	1	Cc1cc(-n2[nH+]c(C)cc2C)[nH][nH+]1	Cc1cc(C)n(-c2cc(C)[nH+][nH]2)n1,Cc1cc(-n2[nH+]c(C)cc2C)[nH]n1	mol13739	Cc1cc(-n2nc(C)cc2C)[nH]n1
8.65	Datawarrior	0	-1	Cn1c(=O)[nH]c2ncn(C)c2c1=O	Cn1c(=O)[n-]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
0.5	Datawarrior	1	0	Cn1c(=O)[nH]c2[nH+]cn(C)c2c1=O	Cn1c(=O)[nH]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
8.6499996	OCHEM	0	-1	Cn1c(=O)[nH]c2ncn(C)c2c1=O	Cn1c(=O)[n-]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
8.5	QSARToolbox	0	-1	Cn1c(=O)[nH]c2ncn(C)c2c1=O	Cn1c(=O)[n-]c2ncn(C)c2c1=O	mol10180	Cn1c(=O)[nH]c2ncn(C)c2c1=O
6.3	Datawarrior	0	-1	Cn1c(=O)[nH]c2c(ncn2C)c1=O	Cn1c(=O)[n-]c2c(ncn2C)c1=O	mol10181	Cn1c(=O)[nH]c2c(ncn2C)c1=O
6.3000002	OCHEM	0	-1	Cn1c(=O)[nH]c2c(ncn2C)c1=O	Cn1c(=O)[n-]c2c(ncn2C)c1=O	mol10181	Cn1c(=O)[nH]c2c(ncn2C)c1=O
6.30000019073486	QSARToolbox	0	-1	Cn1c(=O)[nH]c2c(ncn2C)c1=O	Cn1c(=O)[n-]c2c(ncn2C)c1=O	mol10181	Cn1c(=O)[nH]c2c(ncn2C)c1=O
3.4	Datawarrior	0	-1	O=C([O-])[C@@H]1CCCCn2n[nH+]nc21,O=C(O)[C@@H]1CCCCn2nnnc21,O=C([O-])[C@@H]1CCCCn2nn[nH+]c21,O=C([O-])[C@@H]1CCCCn2[nH+]nnc21	O=C([O-])[C@@H]1CCCCn2nnnc21	mol13740	O=C(O)C1CCCCn2nnnc21
3.4000001	OCHEM	0	-1	O=C([O-])[C@@H]1CCCCn2n[nH+]nc21,O=C(O)[C@@H]1CCCCn2nnnc21,O=C([O-])[C@@H]1CCCCn2nn[nH+]c21,O=C([O-])[C@@H]1CCCCn2[nH+]nnc21	O=C([O-])[C@@H]1CCCCn2nnnc21	mol13740	O=C(O)C1CCCCn2nnnc21
4.8	Datawarrior	0	-1	COc1ccccc1-c1nnn[nH]1	COc1ccccc1-c1nnn[n-]1	mol13741	COc1ccccc1-c1nnn[nH]1
4.8000002	OCHEM	0	-1	COc1ccccc1-c1nnn[nH]1	COc1ccccc1-c1nnn[n-]1	mol13741	COc1ccccc1-c1nnn[nH]1
4.80000019073486	QSARToolbox	0	-1	COc1ccccc1-c1nnn[nH]1	COc1ccccc1-c1nnn[n-]1	mol13741	COc1ccccc1-c1nnn[nH]1
3.91	Datawarrior	0	-1	COc1cccc(-c2nnn[nH]2)c1	COc1cccc(-c2nnn[n-]2)c1	mol13742	COc1cccc(-c2nnn[nH]2)c1
3.9100001	OCHEM	0	-1	COc1cccc(-c2nnn[nH]2)c1	COc1cccc(-c2nnn[n-]2)c1	mol13742	COc1cccc(-c2nnn[nH]2)c1
3.91000008583069	QSARToolbox	0	-1	COc1cccc(-c2nnn[nH]2)c1	COc1cccc(-c2nnn[n-]2)c1	mol13742	COc1cccc(-c2nnn[nH]2)c1
4.23	Datawarrior	0	-1	COc1ccc(-c2nnn[nH]2)cc1	COc1ccc(-c2nnn[n-]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
4.23000001907349	QSARToolbox	0	-1	COc1ccc(-c2nnn[nH]2)cc1	COc1ccc(-c2nnn[n-]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
-1.88	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]n[nH]2)cc1,COc1ccc(-c2nn[nH+][nH]2)cc1,COc1ccc(-c2[nH]nn[nH+]2)cc1	COc1ccc(-c2nnn[nH]2)cc1	mol13743	COc1ccc(-c2nnn[nH]2)cc1
3.85	Datawarrior	1	0	CC1=Nc2ccccc2[NH+]=C(C)C1	CC1=Nc2ccccc2N=C(C)C1	mol13744	CC1=Nc2ccccc2N=C(C)C1
3.8499999	OCHEM	1	0	CC1=Nc2ccccc2[NH+]=C(C)C1	CC1=Nc2ccccc2N=C(C)C1	mol13744	CC1=Nc2ccccc2N=C(C)C1
3.84999990463257	QSARToolbox	1	0	CC1=Nc2ccccc2[NH+]=C(C)C1	CC1=Nc2ccccc2N=C(C)C1	mol13744	CC1=Nc2ccccc2N=C(C)C1
10.04	Datawarrior	1	0	C1CCN(CCC[NH+]2CCCC2)C1	C1CCN(CCCN2CCCC2)C1	mol13745	C1CCN(CCCN2CCCC2)C1
8.03	Datawarrior	2	1	C1CC[NH+](CCC[NH+]2CCCC2)C1	C1CCN(CCC[NH+]2CCCC2)C1	mol13745	C1CCN(CCCN2CCCC2)C1
7.0	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2)[nH]c1C	mol13746	Cc1nc(-c2ccccc2)[nH]c1C
1.2	Datawarrior	1	0	N#Cc1ccc([NH3+])c2ccccc12	N#Cc1ccc(N)c2ccccc12	mol13747	N#Cc1ccc(N)c2ccccc12
1.20000004768372	QSARToolbox	1	0	N#Cc1ccc([NH3+])c2ccccc12	N#Cc1ccc(N)c2ccccc12	mol13747	N#Cc1ccc(N)c2ccccc12
5.42	Datawarrior	2	1	C[NH+]1CCCC[C@H]1c1ccc[nH+]c1	CN1CCCC[C@H]1c1ccc[nH+]c1,C[NH+]1CCCC[C@H]1c1cccnc1	mol13748	CN1CCCCC1c1cccnc1
5.4200001	OCHEM	2	1	C[NH+]1CCCC[C@H]1c1ccc[nH+]c1	CN1CCCC[C@H]1c1ccc[nH+]c1,C[NH+]1CCCC[C@H]1c1cccnc1	mol13748	CN1CCCCC1c1cccnc1
3.78	Datawarrior	2	1	Cc1ccc([C@H]2CCC[NH+]2C)c[nH+]1	Cc1ccc([C@H]2CCC[NH+]2C)cn1,Cc1ccc([C@H]2CCCN2C)c[nH+]1	mol13749	Cc1ccc(C2CCCN2C)cn1
3.77999997138977	QSARToolbox	2	1	Cc1ccc([C@H]2CCC[NH+]2C)c[nH+]1	Cc1ccc([C@H]2CCC[NH+]2C)cn1,Cc1ccc([C@H]2CCCN2C)c[nH+]1	mol13749	Cc1ccc(C2CCCN2C)cn1
4.1	Datawarrior	2	1	Cc1ccc2c(c1)[C@@H](CC[NH3+])C[NH2+]2	Cc1ccc2c(c1)[C@@H](CC[NH3+])CN2,Cc1ccc2c(c1)[C@@H](CCN)C[NH2+]2	mol13750	Cc1ccc2c(c1)C(CCN)CN2
4.0999999	OCHEM	2	1	Cc1ccc2c(c1)[C@@H](CC[NH3+])C[NH2+]2	Cc1ccc2c(c1)[C@@H](CC[NH3+])CN2,Cc1ccc2c(c1)[C@@H](CCN)C[NH2+]2	mol13750	Cc1ccc2c(c1)C(CCN)CN2
-0.56	Datawarrior	2	1	CC1CC[NH+](c2cc[nH+]cc2)CC1	CC1CCN(c2cc[nH+]cc2)CC1,CC1CC[NH+](c2ccncc2)CC1	mol13751	CC1CCN(c2ccncc2)CC1
6.85	Datawarrior	2	1	[NH3+]CC[n+]1ccc2ccccc2c1	NCC[n+]1ccc2ccccc2c1	mol13752	NCC[n+]1ccc2ccccc2c1
6.8499999	OCHEM	2	1	[NH3+]CC[n+]1ccc2ccccc2c1	NCC[n+]1ccc2ccccc2c1	mol13752	NCC[n+]1ccc2ccccc2c1
6.84999990463257	QSARToolbox	2	1	[NH3+]CC[n+]1ccc2ccccc2c1	NCC[n+]1ccc2ccccc2c1	mol13752	NCC[n+]1ccc2ccccc2c1
0.31	Datawarrior	2	1	C[n+]1ccccc1-c1cccc[nH+]1	C[n+]1ccccc1-c1ccccn1	mol13753	C[n+]1ccccc1-c1ccccn1
-3.16	Datawarrior	1	0	S=C1NC(=[SH+])[C@H](c2ccccc2)N1,S=C1NC(=[SH+])N[C@H]1c1ccccc1	S=C1NC(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
8.15	Datawarrior	0	-1	S=C1NC(=S)[C@H](c2ccccc2)N1	S=C1[N-][C@@H](c2ccccc2)C(=S)N1,S=C1[N-]C(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
8.1499996	OCHEM	0	-1	S=C1NC(=S)[C@H](c2ccccc2)N1	S=C1[N-][C@@H](c2ccccc2)C(=S)N1,S=C1[N-]C(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
-3.1600001	OCHEM	1	0	S=C1NC(=[SH+])[C@H](c2ccccc2)N1,S=C1NC(=[SH+])N[C@H]1c1ccccc1	S=C1NC(=S)[C@H](c2ccccc2)N1	mol13754	S=C1NC(=S)C(c2ccccc2)N1
4.16	Datawarrior	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
4.1599998	OCHEM	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
4.15999984741211	QSARToolbox	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
3.7	Datawarrior	1	0	Clc1cccc(-c2cccc[nH+]2)n1,Clc1cccc(-c2ccccn2)[nH+]1	Clc1cccc(-c2ccccn2)n1	mol13756	Clc1cccc(-c2ccccn2)n1
3.70000004768372	QSARToolbox	1	0	Clc1cccc(-c2cccc[nH+]2)n1,Clc1cccc(-c2ccccn2)[nH+]1	Clc1cccc(-c2ccccn2)n1	mol13756	Clc1cccc(-c2ccccn2)n1
3.8	Datawarrior	1	0	Clc1cc[nH+]c(-c2ccccn2)c1,Clc1ccnc(-c2cccc[nH+]2)c1	Clc1ccnc(-c2ccccn2)c1	mol13757	Clc1ccnc(-c2ccccn2)c1
3.79999995231628	QSARToolbox	1	0	Clc1cc[nH+]c(-c2ccccn2)c1,Clc1ccnc(-c2cccc[nH+]2)c1	Clc1ccnc(-c2ccccn2)c1	mol13757	Clc1ccnc(-c2ccccn2)c1
5.15	Datawarrior	1	0	c1ccc(CNc2[nH+]ccs2)cc1,c1ccc(C[NH2+]c2nccs2)cc1	c1ccc(CNc2nccs2)cc1	mol13758	c1ccc(CNc2nccs2)cc1
5.1500001	OCHEM	1	0	c1ccc(CNc2[nH+]ccs2)cc1,c1ccc(C[NH2+]c2nccs2)cc1	c1ccc(CNc2nccs2)cc1	mol13758	c1ccc(CNc2nccs2)cc1
5.15000009536743	QSARToolbox	1	0	c1ccc(CNc2[nH+]ccs2)cc1,c1ccc(C[NH2+]c2nccs2)cc1	c1ccc(CNc2nccs2)cc1	mol13758	c1ccc(CNc2nccs2)cc1
-1.3	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1ccc(Cl)[nH+]c1	CN1CCC[C@@H]1c1ccc(Cl)[nH+]c1,C[NH+]1CCC[C@@H]1c1ccc(Cl)nc1	mol13759	CN1CCCC1c1ccc(Cl)nc1
9.75	Datawarrior	0	-1	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	Cc1nc2c(O)ccc([O-])c2n1C,Cc1[nH+]c2c([O-])ccc([O-])c2n1C,Cc1nc2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
6.47	Datawarrior	1	0	Cc1[nH+]c2c(O)ccc(O)c2n1C	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
6.4699998	OCHEM	1	0	Cc1[nH+]c2c(O)ccc(O)c2n1C	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
6.46999979019165	QSARToolbox	1	0	Cc1[nH+]c2c(O)ccc(O)c2n1C	Cc1[nH+]c2c(O)ccc([O-])c2n1C,Cc1nc2c(O)ccc(O)c2n1C,Cc1[nH+]c2c([O-])ccc(O)c2n1C	mol13760	Cc1nc2c(O)ccc(O)c2n1C
9.52	Datawarrior	0	-1	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	[O-]Nc1cc[n+]([O-])c2ccccc12	mol13761	[O-][n+]1ccc(NO)c2ccccc21
9.5200005	OCHEM	0	-1	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	[O-]Nc1cc[n+]([O-])c2ccccc12	mol13761	[O-][n+]1ccc(NO)c2ccccc21
9.56	AttenGpKa training set	0	-1	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	[O-]Nc1cc[n+]([O-])c2ccccc12	mol13761	[O-][n+]1ccc(NO)c2ccccc21
6.0	Datawarrior	0	-1	Cc1nc2cc(C(=O)O)ccc2[nH]1,Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1	Cc1nc2cc(C(=O)[O-])ccc2[nH]1,Cc1nc2cc(C(=O)O)ccc2[n-]1	mol13762	Cc1nc2cc(C(=O)O)ccc2[nH]1
3.89	Datawarrior	1	0	ONc1cc[n+](O)c2ccccc12,[O-][n+]1ccc([NH2+]O)c2ccccc21	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	mol13763	ONc1cc[n+](O)c2ccccc12
3.8900001	OCHEM	1	0	ONc1cc[n+](O)c2ccccc12,[O-][n+]1ccc([NH2+]O)c2ccccc21	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	mol13763	ONc1cc[n+](O)c2ccccc12
3.74	AttenGpKa training set	1	0	ONc1cc[n+](O)c2ccccc12,[O-][n+]1ccc([NH2+]O)c2ccccc21	[O-][n+]1ccc(NO)c2ccccc21,[O-]Nc1cc[n+](O)c2ccccc12	mol13763	ONc1cc[n+](O)c2ccccc12
2.9	Datawarrior	1	0	O=C(O)C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1[NH2+][NH2+]c2ccccc21,O=C(O)C[C@H]1N[NH2+]c2ccccc21	O=C([O-])C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1N[NH2+]c2ccccc21,O=C(O)C[C@H]1NNc2ccccc21	mol13765	O=C(O)CC1NNc2ccccc21
2.9000001	OCHEM	1	0	O=C(O)C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1[NH2+][NH2+]c2ccccc21,O=C(O)C[C@H]1N[NH2+]c2ccccc21	O=C([O-])C[C@H]1[NH2+]Nc2ccccc21,O=C([O-])C[C@H]1N[NH2+]c2ccccc21,O=C(O)C[C@H]1NNc2ccccc21	mol13765	O=C(O)CC1NNc2ccccc21
9.74	Datawarrior	0	-1	Cn1c(=O)c(O)nc2ccccc21	Cn1c(=O)c([O-])nc2ccccc21	mol13766	Cn1c(=O)c(O)nc2ccccc21
9.7399998	OCHEM	0	-1	Cn1c(=O)c(O)nc2ccccc21	Cn1c(=O)c([O-])nc2ccccc21	mol13766	Cn1c(=O)c(O)nc2ccccc21
7.8	Datawarrior	0	-1	NS(=O)(=O)c1nc2ccccc2s1	[NH-]S(=O)(=O)c1nc2ccccc2s1	mol13767	NS(=O)(=O)c1nc2ccccc2s1
7.9	OCHEM	0	-1	NS(=O)(=O)c1nc2ccccc2s1	[NH-]S(=O)(=O)c1nc2ccccc2s1	mol13767	NS(=O)(=O)c1nc2ccccc2s1
7.8000002	OCHEM	0	-1	NS(=O)(=O)c1nc2ccccc2s1	[NH-]S(=O)(=O)c1nc2ccccc2s1	mol13767	NS(=O)(=O)c1nc2ccccc2s1
4.3	Datawarrior	0	-1	O=C(O)c1nc2cc(Cl)ccc2[nH]1,O=C([O-])c1[nH]c2ccc(Cl)cc2[nH+]1	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
4.3000002	OCHEM	0	-1	O=C(O)c1nc2cc(Cl)ccc2[nH]1,O=C([O-])c1[nH]c2ccc(Cl)cc2[nH+]1	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
12.6999998092651	QSARToolbox	-1	-2	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	O=C([O-])c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
4.30000019073486	QSARToolbox	0	-1	O=C(O)c1nc2cc(Cl)ccc2[nH]1,O=C([O-])c1[nH]c2ccc(Cl)cc2[nH+]1	O=C([O-])c1nc2cc(Cl)ccc2[nH]1,O=C(O)c1nc2cc(Cl)ccc2[n-]1	mol13768	O=C(O)c1nc2cc(Cl)ccc2[nH]1
6.22	Datawarrior	1	0	CCOc1ccc2[nH]c(C)[nH+]c2c1	CCOc1ccc2[nH]c(C)nc2c1	mol13769	CCOc1ccc2[nH]c(C)nc2c1
6.2199998	OCHEM	1	0	CCOc1ccc2[nH]c(C)[nH+]c2c1	CCOc1ccc2[nH]c(C)nc2c1	mol13769	CCOc1ccc2[nH]c(C)nc2c1
8.87	Datawarrior	1	0	NC1=CC(=[NH2+])c2ccccc2C1=O,N=C1C=C([NH3+])C(=O)c2ccccc21	N=C1C=C(N)C(=O)c2ccccc21	mol13770	N=C1C=C(N)C(=O)c2ccccc21
8.8699999	OCHEM	1	0	NC1=CC(=[NH2+])c2ccccc2C1=O,N=C1C=C([NH3+])C(=O)c2ccccc21	N=C1C=C(N)C(=O)c2ccccc21	mol13770	N=C1C=C(N)C(=O)c2ccccc21
8.86999988555908	QSARToolbox	1	0	NC1=CC(=[NH2+])c2ccccc2C1=O,N=C1C=C([NH3+])C(=O)c2ccccc21	N=C1C=C(N)C(=O)c2ccccc21	mol13770	N=C1C=C(N)C(=O)c2ccccc21
3.8	Datawarrior	1	0	NC(=O)c1c[nH+]cc2ccccc12	NC(=O)c1cncc2ccccc12	mol13771	NC(=O)c1cncc2ccccc12
12.14	Datawarrior	0	-1	Cc1cc(=O)[nH]n1-c1ccccc1	Cc1cc(=O)[n-]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
1.79	AttenGpKa training set	1	0	Cc1cc(=[OH+])[nH]n1-c1ccccc1	Cc1cc(=O)[nH]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
8.23	AttenGpKa training set	0	-1	Cc1cc(=O)[nH]n1-c1ccccc1	Cc1cc(=O)[n-]n1-c1ccccc1	mol6865	Cc1cc(=O)[nH]n1-c1ccccc1
11.4	Datawarrior	0	-1	Cc1[nH+][nH]c([O-])c1-c1ccccc1,Cc1n[nH]c(O)c1-c1ccccc1	Cc1n[n-]c(O)c1-c1ccccc1,Cc1n[nH]c([O-])c1-c1ccccc1	mol13772	Cc1n[nH]c(O)c1-c1ccccc1
7.6	Datawarrior	0	-1	Cc1c(O)n[nH]c1-c1ccccc1	Cc1c([O-])n[nH]c1-c1ccccc1,Cc1c(O)n[n-]c1-c1ccccc1	mol13773	Cc1c(O)n[nH]c1-c1ccccc1
7.5999999	OCHEM	0	-1	Cc1c(O)n[nH]c1-c1ccccc1	Cc1c([O-])n[nH]c1-c1ccccc1,Cc1c(O)n[n-]c1-c1ccccc1	mol13773	Cc1c(O)n[nH]c1-c1ccccc1
10.9	Datawarrior	0	-1	Cn1[nH+]c(-c2ccccc2)cc1[O-],Cn1nc(-c2ccccc2)cc1O	Cn1nc(-c2ccccc2)cc1[O-]	mol13775	Cn1nc(-c2ccccc2)cc1O
0.51	Datawarrior	1	0	Cc1[nH+]c2ccccc2n(C)c1=O	Cc1nc2ccccc2n(C)c1=O	mol4669	Cc1nc2ccccc2n(C)c1=O
0.50999999	OCHEM	1	0	Cc1[nH+]c2ccccc2n(C)c1=O	Cc1nc2ccccc2n(C)c1=O	mol4669	Cc1nc2ccccc2n(C)c1=O
11.97	Datawarrior	0	-1	O=C(c1ccccc1)c1cc[nH]n1	O=C(c1ccccc1)c1cc[n-]n1	mol13777	O=C(c1ccccc1)c1cc[nH]n1
10.42	Datawarrior	0	-1	O/N=C/c1ccnc2ccccc12,[O-]/N=C/c1cc[nH+]c2ccccc12	[O-]/N=C/c1ccnc2ccccc12	mol13778	O/N=C/c1ccnc2ccccc12
4.55	Datawarrior	1	0	O/N=C/c1cc[nH+]c2ccccc12,O/[NH+]=C/c1ccnc2ccccc12	O/N=C/c1ccnc2ccccc12,[O-]/N=C/c1cc[nH+]c2ccccc12	mol13778	O/N=C/c1ccnc2ccccc12
4.55000019073486	QSARToolbox	1	0	O/N=C/c1cc[nH+]c2ccccc12,O/[NH+]=C/c1ccnc2ccccc12	O/N=C/c1ccnc2ccccc12,[O-]/N=C/c1cc[nH+]c2ccccc12	mol13778	O/N=C/c1ccnc2ccccc12
8.51	Datawarrior	1	0	CN(C1=[NH+]CCO1)c1ccccc1	CN(C1=NCCO1)c1ccccc1	mol13779	CN(C1=NCCO1)c1ccccc1
8.5100002	OCHEM	1	0	CN(C1=[NH+]CCO1)c1ccccc1	CN(C1=NCCO1)c1ccccc1	mol13779	CN(C1=NCCO1)c1ccccc1
1.38	Datawarrior	1	0	COc1nc2ccccc2[nH+]c1C,COc1[nH+]c2ccccc2nc1C	COc1nc2ccccc2nc1C	mol4676	COc1nc2ccccc2nc1C
-2.08	Datawarrior	1	0	N#Cc1c[nH+]c2ccccc2c1O	N#Cc1cnc2ccccc2c1O,N#Cc1c[nH+]c2ccccc2c1[O-]	mol13780	N#Cc1cnc2ccccc2c1O
-2.0799999	OCHEM	1	0	N#Cc1c[nH+]c2ccccc2c1O	N#Cc1cnc2ccccc2c1O,N#Cc1c[nH+]c2ccccc2c1[O-]	mol13780	N#Cc1cnc2ccccc2c1O
9.23	Datawarrior	0	-1	Cn1c(=S)nc(O)c2ccccc21	Cn1c(=S)nc([O-])c2ccccc21	mol13781	Cn1c(=S)nc(O)c2ccccc21
9.2299995	OCHEM	0	-1	Cn1c(=S)nc(O)c2ccccc21	Cn1c(=S)nc([O-])c2ccccc21	mol13781	Cn1c(=S)nc(O)c2ccccc21
3.2	Datawarrior	0	-1	Cc1cc(-c2c(C)[nH+]oc2[O-])on1,Cc1cc(-c2c(C)noc2O)on1,Cc1cc(-c2c(C)noc2[O-])o[nH+]1	Cc1cc(-c2c(C)noc2[O-])on1	mol13782	Cc1cc(-c2c(C)noc2O)on1
4.28	Datawarrior	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.18	OCHEM	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.2800002	OCHEM	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.25	OCHEM	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
4.28000020980835	QSARToolbox	1	0	[NH3+]c1cccc(-c2ccccc2)c1	Nc1cccc(-c2ccccc2)c1	mol1175	Nc1cccc(-c2ccccc2)c1
3.81	Datawarrior	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.83	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.78	OCHEM	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.8099999	OCHEM	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.82	OCHEM	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.825	OCHEM	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.82999992370605	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.8199999332428	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.84999990463257	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
3.77999997138977	QSARToolbox	1	0	[NH3+]c1ccccc1-c1ccccc1	Nc1ccccc1-c1ccccc1	mol1174	Nc1ccccc1-c1ccccc1
4.19	Datawarrior	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.1900001	OCHEM	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.19000005722046	QSARToolbox	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.24	AttenGpKa training set	1	0	CC[NH2+]c1cccc2ccccc12	CCNc1cccc2ccccc12	mol1221	CCNc1cccc2ccccc12
4.83	Datawarrior	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
4.8299999	OCHEM	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
4.82999992370606	QSARToolbox	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
3.79	AttenGpKa training set	1	0	C[NH+](C)c1cccc2ccccc12	CN(C)c1cccc2ccccc12	mol1219	CN(C)c1cccc2ccccc12
3.98	Datawarrior	0	-1	O=C1Cc2c1ccc(O)c2[N+](=O)[O-]	O=C1Cc2c1ccc([O-])c2[N+](=O)[O-]	mol13783	O=C1Cc2c1ccc(O)c2[N+](=O)[O-]
5.89	Datawarrior	0	-1	Cc1[nH]c2ccccc2c1C(=O)O	Cc1[nH]c2ccccc2c1C(=O)[O-],Cc1[n-]c2ccccc2c1C(=O)O	mol13784	Cc1[nH]c2ccccc2c1C(=O)O
5.8899999	OCHEM	0	-1	Cc1[nH]c2ccccc2c1C(=O)O	Cc1[nH]c2ccccc2c1C(=O)[O-],Cc1[n-]c2ccccc2c1C(=O)O	mol13784	Cc1[nH]c2ccccc2c1C(=O)O
5.8899998664856	QSARToolbox	0	-1	Cc1[nH]c2ccccc2c1C(=O)O	Cc1[nH]c2ccccc2c1C(=O)[O-],Cc1[n-]c2ccccc2c1C(=O)O	mol13784	Cc1[nH]c2ccccc2c1C(=O)O
7.52	Datawarrior	0	-1	O=C1/C(=N/O)C=Cc2ccccc21	O=C1/C(=N/[O-])C=Cc2ccccc21	mol13785	O=C1/C(=N/O)C=Cc2ccccc21
3.4	Datawarrior	0	-1	O=C(O)Cn1ccc2ccccc21	O=C([O-])Cn1ccc2ccccc21	mol13786	O=C(O)Cn1ccc2ccccc21
3.4000001	OCHEM	0	-1	O=C(O)Cn1ccc2ccccc21	O=C([O-])Cn1ccc2ccccc21	mol13786	O=C(O)Cn1ccc2ccccc21
3.40000009536743	QSARToolbox	0	-1	O=C(O)Cn1ccc2ccccc21	O=C([O-])Cn1ccc2ccccc21	mol13786	O=C(O)Cn1ccc2ccccc21
4.33	Datawarrior	0	-1	Cc1c(C(=O)O)[nH]c2ccccc12	Cc1c(C(=O)[O-])[nH]c2ccccc12,Cc1c(C(=O)O)[n-]c2ccccc12	mol13787	Cc1c(C(=O)O)[nH]c2ccccc12
4.3299999	OCHEM	0	-1	Cc1c(C(=O)O)[nH]c2ccccc12	Cc1c(C(=O)[O-])[nH]c2ccccc12,Cc1c(C(=O)O)[n-]c2ccccc12	mol13787	Cc1c(C(=O)O)[nH]c2ccccc12
4.32999992370606	QSARToolbox	0	-1	Cc1c(C(=O)O)[nH]c2ccccc12	Cc1c(C(=O)[O-])[nH]c2ccccc12,Cc1c(C(=O)O)[n-]c2ccccc12	mol13787	Cc1c(C(=O)O)[nH]c2ccccc12
6.91	Datawarrior	1	0	CCCC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	CCCCN(C[C@@H]1CO1)C[C@@H]1CO1	mol13788	CCCCN(CC1CO1)CC1CO1
6.9099998	OCHEM	1	0	CCCC[NH+](C[C@@H]1CO1)C[C@@H]1CO1	CCCCN(C[C@@H]1CO1)C[C@@H]1CO1	mol13788	CCCCN(CC1CO1)CC1CO1
7.77	Datawarrior	0	-1	O=C1C=Cc2ccccc2/C1=N\O	O=C1C=Cc2ccccc2/C1=N\[O-]	mol13789	O=C1C=Cc2ccccc2/C1=N\O
9.64	Datawarrior	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
9.6400003	OCHEM	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
9.64000034332275	QSARToolbox	1	0	CCOC(=O)[C@@H]1C[NH+]2CCC1CC2	CCOC(=O)[C@@H]1CN2CCC1CC2	mol13790	CCOC(=O)C1CN2CCC1CC2
10.29	Datawarrior	1	0	CC(=O)OC[C@H]1C[NH+]2CCC1CC2	CC(=O)OC[C@H]1CN2CCC1CC2	mol13791	CC(=O)OCC1CN2CCC1CC2
10.289999961853	QSARToolbox	1	0	CC(=O)OC[C@H]1C[NH+]2CCC1CC2	CC(=O)OC[C@H]1CN2CCC1CC2	mol13791	CC(=O)OCC1CN2CCC1CC2
7.3	Datawarrior	1	0	COc1cc2c(cc1OC)[NH2+]CC2	COc1cc2c(cc1OC)NCC2	mol13792	COc1cc2c(cc1OC)NCC2
7.3000002	OCHEM	1	0	COc1cc2c(cc1OC)[NH2+]CC2	COc1cc2c(cc1OC)NCC2	mol13792	COc1cc2c(cc1OC)NCC2
9.88	Datawarrior	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
9.8800001	OCHEM	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
9.88000011444092	QSARToolbox	1	0	CC(=O)OC[C@@H]1CC2CC[NH+]1CC2	CC(=O)OC[C@@H]1CC2CCN1CC2	mol13793	CC(=O)OCC1CC2CCN1CC2
8.8	Datawarrior	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.8000002	OCHEM	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.80000019073486	QSARToolbox	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.1	Datawarrior	1	0	C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1	C1CC[C@H](N[C@H]2CCCCO2)OC1	mol13795	C1CCC(NC2CCCCO2)OC1
8.1000004	OCHEM	1	0	C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1	C1CC[C@H](N[C@H]2CCCCO2)OC1	mol13795	C1CCC(NC2CCCCO2)OC1
8.10000038146973	QSARToolbox	1	0	C1CC[C@H]([NH2+][C@H]2CCCCO2)OC1	C1CC[C@H](N[C@H]2CCCCO2)OC1	mol13795	C1CCC(NC2CCCCO2)OC1
8.94	Datawarrior	0	-1	Cc1[nH+]c(-c2ccccc2)oc1[O-],Cc1nc(-c2ccccc2)oc1O	Cc1nc(-c2ccccc2)oc1[O-]	mol13796	Cc1nc(-c2ccccc2)oc1O
8.9399996	OCHEM	0	-1	Cc1[nH+]c(-c2ccccc2)oc1[O-],Cc1nc(-c2ccccc2)oc1O	Cc1nc(-c2ccccc2)oc1[O-]	mol13796	Cc1nc(-c2ccccc2)oc1O
10.6	Datawarrior	0	-1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2C(=O)[O-],C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)O	C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)[O-]	mol13797	C=C[C@H]1CN2CC[C@@H]1CC2C(=O)O
4.82	Datawarrior	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
4.8200002	OCHEM	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
0.1	OCHEM	1	0	O=C(O)c1ccc2[nH+]cccc2c1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
4.8	OCHEM	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
4.82000017166138	QSARToolbox	0	-1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	O=C([O-])c1ccc2ncccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
0.100000001490116	QSARToolbox	1	0	O=C(O)c1ccc2[nH+]cccc2c1	O=C(O)c1ccc2ncccc2c1,O=C([O-])c1ccc2[nH+]cccc2c1	mol2464	O=C(O)c1ccc2ncccc2c1
4.68	Datawarrior	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
4.6799998	OCHEM	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
4.67999982833862	QSARToolbox	0	-1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	O=C([O-])c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
2.17	AttenGpKa training set	1	0	O=C(O)c1c[nH+]c2ccccc2c1	O=C([O-])c1c[nH+]c2ccccc2c1,O=C(O)c1cnc2ccccc2c1	mol13798	O=C(O)c1cnc2ccccc2c1
4.76	Datawarrior	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
4.7600002	OCHEM	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
4.73999977111816	QSARToolbox	0	-1	O=C(O)c1ccnc2ccccc12,O=C([O-])c1cc[nH+]c2ccccc12	O=C([O-])c1ccnc2ccccc12	mol13799	O=C(O)c1ccnc2ccccc12
2.3	Datawarrior	0	-1	[O-]c1o[nH+]c(-c2ccccc2)c1Br,Oc1onc(-c2ccccc2)c1Br	[O-]c1onc(-c2ccccc2)c1Br	mol13800	Oc1onc(-c2ccccc2)c1Br
10.83	Datawarrior	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
8.81	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCCC1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
8.8100004	OCHEM	1	0	Oc1ccccc1C[NH+]1CCCC1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
10.6000003814697	QSARToolbox	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
11.1000003814697	QSARToolbox	0	-1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	[O-]c1ccccc1CN1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
8.55000019073486	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCCC1	Oc1ccccc1CN1CCCC1,[O-]c1ccccc1C[NH+]1CCCC1	mol13801	Oc1ccccc1CN1CCCC1
9.54	Datawarrior	1	0	C[NH+](C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2	CN(C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2	mol13802	CN(C)C[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1C2
2.35	Datawarrior	1	0	c1ccc(Oc2cccc[nH+]2)cc1	c1ccc(Oc2ccccn2)cc1	mol13804	c1ccc(Oc2ccccn2)cc1
2.3499999	OCHEM	1	0	c1ccc(Oc2cccc[nH+]2)cc1	c1ccc(Oc2ccccn2)cc1	mol13804	c1ccc(Oc2ccccn2)cc1
2.34999990463257	QSARToolbox	1	0	c1ccc(Oc2cccc[nH+]2)cc1	c1ccc(Oc2ccccn2)cc1	mol13804	c1ccc(Oc2ccccn2)cc1
6.16	Datawarrior	1	0	c1ccc(Oc2cc[nH+]cc2)cc1	c1ccc(Oc2ccncc2)cc1	mol13805	c1ccc(Oc2ccncc2)cc1
6.1599998	OCHEM	1	0	c1ccc(Oc2cc[nH+]cc2)cc1	c1ccc(Oc2ccncc2)cc1	mol13805	c1ccc(Oc2ccncc2)cc1
6.15999984741211	QSARToolbox	1	0	c1ccc(Oc2cc[nH+]cc2)cc1	c1ccc(Oc2ccncc2)cc1	mol13805	c1ccc(Oc2ccncc2)cc1
10.12	Datawarrior	0	-1	Cc1cc([NH3+])c2ccccc2c1[O-],Cc1cc(N)c2ccccc2c1O	Cc1cc(N)c2ccccc2c1[O-]	mol13806	Cc1cc(N)c2ccccc2c1O
10.1199998855591	QSARToolbox	0	-1	Cc1cc([NH3+])c2ccccc2c1[O-],Cc1cc(N)c2ccccc2c1O	Cc1cc(N)c2ccccc2c1[O-]	mol13806	Cc1cc(N)c2ccccc2c1O
4.24	Datawarrior	1	0	c1ccc(Oc2ccc[nH+]c2)cc1	c1ccc(Oc2cccnc2)cc1	mol13807	c1ccc(Oc2cccnc2)cc1
4.2399998	OCHEM	1	0	c1ccc(Oc2ccc[nH+]c2)cc1	c1ccc(Oc2cccnc2)cc1	mol13807	c1ccc(Oc2cccnc2)cc1
4.23999977111816	QSARToolbox	1	0	c1ccc(Oc2ccc[nH+]c2)cc1	c1ccc(Oc2cccnc2)cc1	mol13807	c1ccc(Oc2cccnc2)cc1
7.9	Datawarrior	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.61	Datawarrior	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
8.16	OCHEM	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.9000001	OCHEM	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.6099999	OCHEM	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.52999997138977	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.70000004768372	QSARToolbox	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.90000009536743	QSARToolbox	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
2.49	AttenGpKa training set	1	0	Oc1c(I)cc(Cl)c2ccc[nH+]c12	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
7.06	AttenGpKa training set	0	-1	Oc1c(I)cc(Cl)c2cccnc12,[O-]c1c(I)cc(Cl)c2ccc[nH+]c12	[O-]c1c(I)cc(Cl)c2cccnc12	mol13808	Oc1c(I)cc(Cl)c2cccnc12
8.0	Datawarrior	0	-1	[O-]c1c(I)cc(I)c2ccc[nH+]c12,Oc1c(I)cc(I)c2cccnc12	[O-]c1c(I)cc(I)c2cccnc12	mol13809	Oc1c(I)cc(I)c2cccnc12
2.7	Datawarrior	1	0	Oc1c(I)cc(I)c2ccc[nH+]c12	[O-]c1c(I)cc(I)c2ccc[nH+]c12,Oc1c(I)cc(I)c2cccnc12	mol13809	Oc1c(I)cc(I)c2cccnc12
2.70000004768372	QSARToolbox	1	0	Oc1c(I)cc(I)c2ccc[nH+]c12	[O-]c1c(I)cc(I)c2ccc[nH+]c12,Oc1c(I)cc(I)c2cccnc12	mol13809	Oc1c(I)cc(I)c2cccnc12
5.12	Datawarrior	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.1199999	OCHEM	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.11999988555908	QSARToolbox	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.45	Datawarrior	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
5.4499998	OCHEM	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
5.44999980926514	QSARToolbox	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
4.13	Datawarrior	1	0	COc1ccc(Cl)c2ccc[nH+]c12	COc1ccc(Cl)c2cccnc12	mol13813	COc1ccc(Cl)c2cccnc12
4.1300001	OCHEM	1	0	COc1ccc(Cl)c2ccc[nH+]c12	COc1ccc(Cl)c2cccnc12	mol13813	COc1ccc(Cl)c2cccnc12
4.13000011444092	QSARToolbox	1	0	COc1ccc(Cl)c2ccc[nH+]c12	COc1ccc(Cl)c2cccnc12	mol13813	COc1ccc(Cl)c2cccnc12
9.7	Datawarrior	0	-1	C[NH+]1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@@H]2CC[C@H]1[C@H](C(=O)O)[C@@H](O)C2	CN1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H](O)C2	mol13814	CN1[C@@H]2CC[C@H]1[C@H](C(=O)O)[C@@H](O)C2
11.11	Datawarrior	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@H](O)C2	CN1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@H](O)C2	mol13815	CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@H](O)C2
3.55	Datawarrior	0	-1	N#Cc1ccccc1-c1nnn[nH]1	N#Cc1ccccc1-c1nnn[n-]1	mol13816	N#Cc1ccccc1-c1nnn[nH]1
3.54999995231628	QSARToolbox	0	-1	N#Cc1ccccc1-c1nnn[nH]1	N#Cc1ccccc1-c1nnn[n-]1	mol13816	N#Cc1ccccc1-c1nnn[nH]1
1.08	Datawarrior	1	0	Cc1cccc(-n2[nH+]nnc2N)c1,Cc1cccc(-n2n[nH+]nc2N)c1,Cc1cccc(-n2nnnc2[NH3+])c1,Cc1cccc(-n2nn[nH+]c2N)c1	Cc1cccc(-n2nnnc2N)c1	mol4308	Cc1cccc(-n2nnnc2N)c1
1.08000004291534	QSARToolbox	1	0	Cc1cccc(-n2[nH+]nnc2N)c1,Cc1cccc(-n2n[nH+]nc2N)c1,Cc1cccc(-n2nnnc2[NH3+])c1,Cc1cccc(-n2nn[nH+]c2N)c1	Cc1cccc(-n2nnnc2N)c1	mol4308	Cc1cccc(-n2nnnc2N)c1
1.23	Datawarrior	1	0	Cc1ccccc1-n1n[nH+]nc1N,Cc1ccccc1-n1[nH+]nnc1N,Cc1ccccc1-n1nn[nH+]c1N,Cc1ccccc1-n1nnnc1[NH3+]	Cc1ccccc1-n1nnnc1N	mol4307	Cc1ccccc1-n1nnnc1N
1.23000001907349	QSARToolbox	1	0	Cc1ccccc1-n1n[nH+]nc1N,Cc1ccccc1-n1[nH+]nnc1N,Cc1ccccc1-n1nn[nH+]c1N,Cc1ccccc1-n1nnnc1[NH3+]	Cc1ccccc1-n1nnnc1N	mol4307	Cc1ccccc1-n1nnnc1N
1.44	Datawarrior	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
1.4400001	OCHEM	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
1.44000005722046	QSARToolbox	1	0	Nc1nn[nH+]n1Cc1ccccc1,[NH3+]c1nnnn1Cc1ccccc1,Nc1n[nH+]nn1Cc1ccccc1,Nc1[nH+]nnn1Cc1ccccc1	Nc1nnnn1Cc1ccccc1	mol4297	Nc1nnnn1Cc1ccccc1
3.45	Datawarrior	0	-1	N#Cc1cccc(-c2nnn[nH]2)c1	N#Cc1cccc(-c2nnn[n-]2)c1	mol13817	N#Cc1cccc(-c2nnn[nH]2)c1
3.45000004768372	QSARToolbox	0	-1	N#Cc1cccc(-c2nnn[nH]2)c1	N#Cc1cccc(-c2nnn[n-]2)c1	mol13817	N#Cc1cccc(-c2nnn[nH]2)c1
3.53	Datawarrior	0	-1	N#Cc1ccc(-c2nnn[nH]2)cc1	N#Cc1ccc(-c2nnn[n-]2)cc1	mol13818	N#Cc1ccc(-c2nnn[nH]2)cc1
3.52999997138977	QSARToolbox	0	-1	N#Cc1ccc(-c2nnn[nH]2)cc1	N#Cc1ccc(-c2nnn[n-]2)cc1	mol13818	N#Cc1ccc(-c2nnn[nH]2)cc1
0.7	Datawarrior	1	0	Nc1nn[nH+]n1-c1cccc(Cl)c1,Nc1n[nH+]nn1-c1cccc(Cl)c1,[NH3+]c1nnnn1-c1cccc(Cl)c1,Nc1[nH+]nnn1-c1cccc(Cl)c1	Nc1nnnn1-c1cccc(Cl)c1	mol4298	Nc1nnnn1-c1cccc(Cl)c1
0.69999999	OCHEM	1	0	Nc1nn[nH+]n1-c1cccc(Cl)c1,Nc1n[nH+]nn1-c1cccc(Cl)c1,[NH3+]c1nnnn1-c1cccc(Cl)c1,Nc1[nH+]nnn1-c1cccc(Cl)c1	Nc1nnnn1-c1cccc(Cl)c1	mol4298	Nc1nnnn1-c1cccc(Cl)c1
0.699999988079071	QSARToolbox	1	0	Nc1nn[nH+]n1-c1cccc(Cl)c1,Nc1n[nH+]nn1-c1cccc(Cl)c1,[NH3+]c1nnnn1-c1cccc(Cl)c1,Nc1[nH+]nnn1-c1cccc(Cl)c1	Nc1nnnn1-c1cccc(Cl)c1	mol4298	Nc1nnnn1-c1cccc(Cl)c1
4.0	Datawarrior	1	0	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	Nc1nccc(-c2csc(N)n2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
2.6	Datawarrior	2	1	Nc1nccc(-c2csc([NH3+])[nH+]2)n1,Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,Nc1nc(-c2ccnc([NH3+])[nH+]2)cs1,Nc1[nH+]c(-c2ccnc([NH3+])n2)cs1,Nc1nc(-c2cc[nH+]c([NH3+])n2)cs1,Nc1nccc(-c2csc([NH3+])n2)[nH+]1,Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,[NH3+]c1nccc(-c2csc([NH3+])n2)n1,Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
3.3	OCHEM	1	0	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	Nc1nccc(-c2csc(N)n2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
2.59999990463257	QSARToolbox	2	1	Nc1nccc(-c2csc([NH3+])[nH+]2)n1,Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,Nc1nc(-c2ccnc([NH3+])[nH+]2)cs1,Nc1[nH+]c(-c2ccnc([NH3+])n2)cs1,Nc1nc(-c2cc[nH+]c([NH3+])n2)cs1,Nc1nccc(-c2csc([NH3+])n2)[nH+]1,Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,[NH3+]c1nccc(-c2csc([NH3+])n2)n1,Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1	Nc1nc(-c2ccnc([NH3+])n2)cs1,Nc1nccc(-c2csc(N)n2)[nH+]1,Nc1nc(-c2csc(N)n2)cc[nH+]1,Nc1nccc(-c2csc([NH3+])n2)n1,Nc1nccc(-c2csc(N)[nH+]2)n1	mol13819	Nc1nccc(-c2csc(N)n2)n1
0.78	Datawarrior	1	0	Nc1[nH+]nnn1-c1ccc(Cl)cc1,Nc1n[nH+]nn1-c1ccc(Cl)cc1,[NH3+]c1nnnn1-c1ccc(Cl)cc1,Nc1nn[nH+]n1-c1ccc(Cl)cc1	Nc1nnnn1-c1ccc(Cl)cc1	mol4299	Nc1nnnn1-c1ccc(Cl)cc1
0.77999997	OCHEM	1	0	Nc1[nH+]nnn1-c1ccc(Cl)cc1,Nc1n[nH+]nn1-c1ccc(Cl)cc1,[NH3+]c1nnnn1-c1ccc(Cl)cc1,Nc1nn[nH+]n1-c1ccc(Cl)cc1	Nc1nnnn1-c1ccc(Cl)cc1	mol4299	Nc1nnnn1-c1ccc(Cl)cc1
0.779999971389771	QSARToolbox	1	0	Nc1[nH+]nnn1-c1ccc(Cl)cc1,Nc1n[nH+]nn1-c1ccc(Cl)cc1,[NH3+]c1nnnn1-c1ccc(Cl)cc1,Nc1nn[nH+]n1-c1ccc(Cl)cc1	Nc1nnnn1-c1ccc(Cl)cc1	mol4299	Nc1nnnn1-c1ccc(Cl)cc1
4.29	Datawarrior	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO
4.28999996185303	QSARToolbox	1	0	Nc1[nH+]cnc2c1cnn2CCO,Nc1ncnc2c1c[nH+]n2CCO,Nc1nc[nH+]c2c1cnn2CCO,[NH3+]c1ncnc2c1cnn2CCO	Nc1ncnc2c1cnn2CCO	mol13820	Nc1ncnc2c1cnn2CCO
4.52	Datawarrior	1	0	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	Cc1cc(-c2ccccn2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
-1.6	Datawarrior	2	1	Cc1cc(-c2cccc[nH+]2)[nH+]n1C	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
4.51999998092651	QSARToolbox	1	0	Cc1cc(-c2ccccn2)[nH+]n1C,Cc1cc(-c2cccc[nH+]2)nn1C	Cc1cc(-c2ccccn2)nn1C	mol13821	Cc1cc(-c2ccccn2)nn1C
8.1	Datawarrior	1	0	Nc1ccnc(-c2cccc[nH+]2)c1,Nc1cc[nH+]c(-c2ccccn2)c1,[NH3+]c1ccnc(-c2ccccn2)c1	Nc1ccnc(-c2ccccn2)c1	mol13822	Nc1ccnc(-c2ccccn2)c1
8.1000004	OCHEM	1	0	Nc1ccnc(-c2cccc[nH+]2)c1,Nc1cc[nH+]c(-c2ccccn2)c1,[NH3+]c1ccnc(-c2ccccn2)c1	Nc1ccnc(-c2ccccn2)c1	mol13822	Nc1ccnc(-c2ccccn2)c1
8.10000038146973	QSARToolbox	1	0	Nc1ccnc(-c2cccc[nH+]2)c1,Nc1cc[nH+]c(-c2ccccn2)c1,[NH3+]c1ccnc(-c2ccccn2)c1	Nc1ccnc(-c2ccccn2)c1	mol13822	Nc1ccnc(-c2ccccn2)c1
10.6	Datawarrior	1	0	Cn1ccc(=N[NH3+])c2ccccc21,Cn1ccc(=[NH+]N)c2ccccc21	Cn1ccc(=NN)c2ccccc21	mol13823	Cn1ccc(=NN)c2ccccc21
9.17	Datawarrior	1	0	Cn1c(=[NH+]N)ccc2ccccc21,Cn1c(=N[NH3+])ccc2ccccc21	Cn1c(=NN)ccc2ccccc21	mol13824	Cn1c(=NN)ccc2ccccc21
5.8	Datawarrior	1	0	[NH3+]c1cccc(-c2ccccn2)n1,Nc1cccc(-c2ccccn2)[nH+]1,Nc1cccc(-c2cccc[nH+]2)n1	Nc1cccc(-c2ccccn2)n1	mol13825	Nc1cccc(-c2ccccn2)n1
5.8000002	OCHEM	1	0	[NH3+]c1cccc(-c2ccccn2)n1,Nc1cccc(-c2ccccn2)[nH+]1,Nc1cccc(-c2cccc[nH+]2)n1	Nc1cccc(-c2ccccn2)n1	mol13825	Nc1cccc(-c2ccccn2)n1
5.80000019073486	QSARToolbox	1	0	[NH3+]c1cccc(-c2ccccn2)n1,Nc1cccc(-c2ccccn2)[nH+]1,Nc1cccc(-c2cccc[nH+]2)n1	Nc1cccc(-c2ccccn2)n1	mol13825	Nc1cccc(-c2ccccn2)n1
1.89	Datawarrior	1	0	Cc1cc(C)n(-c2cccc[nH+]2)n1,Cc1cc(C)n(-c2ccccn2)[nH+]1	Cc1cc(C)n(-c2ccccn2)n1	mol13826	Cc1cc(C)n(-c2ccccn2)n1
-2.4	Datawarrior	2	1	Cc1cc(C)n(-c2cccc[nH+]2)[nH+]1	Cc1cc(C)n(-c2cccc[nH+]2)n1,Cc1cc(C)n(-c2ccccn2)[nH+]1	mol13826	Cc1cc(C)n(-c2ccccn2)n1
1.88999998569489	QSARToolbox	1	0	Cc1cc(C)n(-c2cccc[nH+]2)n1,Cc1cc(C)n(-c2ccccn2)[nH+]1	Cc1cc(C)n(-c2ccccn2)n1	mol13826	Cc1cc(C)n(-c2ccccn2)n1
2.66	Datawarrior	2	1	C[n+]1c(N[NH3+])ccc2ccccc21,C[n+]1c([NH2+]N)ccc2ccccc21	C[n+]1c(NN)ccc2ccccc21	mol13827	C[n+]1c(NN)ccc2ccccc21
2.61	Datawarrior	2	1	C[n+]1ccc(N[NH3+])c2ccccc21,C[n+]1ccc([NH2+]N)c2ccccc21	C[n+]1ccc(NN)c2ccccc21	mol13828	C[n+]1ccc(NN)c2ccccc21
2.6099999	OCHEM	2	1	C[n+]1ccc(N[NH3+])c2ccccc21,C[n+]1ccc([NH2+]N)c2ccccc21	C[n+]1ccc(NN)c2ccccc21	mol13828	C[n+]1ccc(NN)c2ccccc21
4.52	Datawarrior	0	-1	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl	Clc1c(Cl)c(Cl)c2[n-]nnc2c1Cl	mol13829	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
5.0	OCHEM	0	-1	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl	Clc1c(Cl)c(Cl)c2[n-]nnc2c1Cl	mol13829	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
5.24	AttenGpKa training set	0	-1	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl	Clc1c(Cl)c(Cl)c2[n-]nnc2c1Cl	mol13829	Clc1c(Cl)c(Cl)c2[nH]nnc2c1Cl
9.5	Datawarrior	0	-1	c1ccc(CSc2ncn[nH]2)cc1	c1ccc(CSc2ncn[n-]2)cc1	mol13830	c1ccc(CSc2ncn[nH]2)cc1
8.2	Datawarrior	0	-1	c1ccc(CSc2cnn[nH]2)cc1	c1ccc(CSc2cnn[n-]2)cc1	mol13831	c1ccc(CSc2cnn[nH]2)cc1
8.1999998	OCHEM	0	-1	c1ccc(CSc2cnn[nH]2)cc1	c1ccc(CSc2cnn[n-]2)cc1	mol13831	c1ccc(CSc2cnn[nH]2)cc1
8.19999980926514	QSARToolbox	0	-1	c1ccc(CSc2cnn[nH]2)cc1	c1ccc(CSc2cnn[n-]2)cc1	mol13831	c1ccc(CSc2cnn[nH]2)cc1
4.9	Datawarrior	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
-4.1	Datawarrior	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
12.2	Datawarrior	-1	-2	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[n-]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.9000001	OCHEM	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
-4.0999999	OCHEM	2	1	[OH+]=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1	O=c1[nH]c(=[OH+])n(-c2ccccc2)[nH]1,O=c1[nH]c(=[OH+])[nH]n1-c1ccccc1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.96000003814697	QSARToolbox	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.85	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
4.8	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1	O=c1[n-]c(=O)n(-c2ccccc2)[nH]1,O=c1[n-]n(-c2ccccc2)c(=O)[nH]1	mol13832	O=c1[nH]c(=O)n(-c2ccccc2)[nH]1
6.76	Datawarrior	0	-1	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	Cn1cnc2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
3.31	Datawarrior	1	0	Cn1c[nH+]c2c(N=O)c(O)ccc21	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
6.7600002	OCHEM	0	-1	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	Cn1cnc2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
3.3099999	OCHEM	1	0	Cn1c[nH+]c2c(N=O)c(O)ccc21	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
3.30999994277954	QSARToolbox	1	0	Cn1c[nH+]c2c(N=O)c(O)ccc21	Cn1cnc2c(N=O)c(O)ccc21,Cn1c[nH+]c2c(N=O)c([O-])ccc21	mol13833	Cn1cnc2c(N=O)c(O)ccc21
7.64	Datawarrior	0	-1	CC1=NS(=O)(=O)c2cccnc2N1	CC1=NS(=O)(=O)c2cccnc2[N-]1	mol13834	CC1=NS(=O)(=O)c2cccnc2N1
7.6399999	OCHEM	0	-1	CC1=NS(=O)(=O)c2cccnc2N1	CC1=NS(=O)(=O)c2cccnc2[N-]1	mol13834	CC1=NS(=O)(=O)c2cccnc2N1
7.6399998664856	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cccnc2N1	CC1=NS(=O)(=O)c2cccnc2[N-]1	mol13834	CC1=NS(=O)(=O)c2cccnc2N1
7.6	Datawarrior	0	-1	CC1=NS(=O)(=O)c2cnccc2N1	CC1=NS(=O)(=O)c2cnccc2[N-]1	mol13835	CC1=NS(=O)(=O)c2cnccc2N1
7.5999999	OCHEM	0	-1	CC1=NS(=O)(=O)c2cnccc2N1	CC1=NS(=O)(=O)c2cnccc2[N-]1	mol13835	CC1=NS(=O)(=O)c2cnccc2N1
7.59999990463257	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2cnccc2N1	CC1=NS(=O)(=O)c2cnccc2[N-]1	mol13835	CC1=NS(=O)(=O)c2cnccc2N1
7.58	Datawarrior	0	-1	CC1=NS(=O)(=O)c2ncccc2N1	CC1=NS(=O)(=O)c2ncccc2[N-]1	mol13836	CC1=NS(=O)(=O)c2ncccc2N1
7.5799999	OCHEM	0	-1	CC1=NS(=O)(=O)c2ncccc2N1	CC1=NS(=O)(=O)c2ncccc2[N-]1	mol13836	CC1=NS(=O)(=O)c2ncccc2N1
7.57999992370606	QSARToolbox	0	-1	CC1=NS(=O)(=O)c2ncccc2N1	CC1=NS(=O)(=O)c2ncccc2[N-]1	mol13836	CC1=NS(=O)(=O)c2ncccc2N1
10.83	Datawarrior	0	-1	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	Nc1cc(N)c2cccnc2c1[O-]	mol4394	Nc1cc(N)c2cccnc2c1O
6.96	Datawarrior	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	mol4394	Nc1cc(N)c2cccnc2c1O
6.96000003814697	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	Nc1cc(N)c2ccc[nH+]c2c1[O-],Nc1cc([NH3+])c2cccnc2c1[O-],Nc1cc(N)c2cccnc2c1O,Nc1cc([NH3+])c([O-])c2ncccc12	mol4394	Nc1cc(N)c2cccnc2c1O
1.83000004291534	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2cccnc2c1O,Nc1cc([NH3+])c(O)c2[nH+]cccc12,Nc1cc([NH3+])c2ccc[nH+]c2c1O,[NH3+]c1cc([NH3+])c2ccc[nH+]c2c1[O-]	Nc1cc([NH3+])c(O)c2ncccc12,Nc1cc([NH3+])c2cccnc2c1O,Nc1cc(N)c2ccc[nH+]c2c1O,Nc1cc([NH3+])c2ccc[nH+]c2c1[O-],[NH3+]c1cc([NH3+])c2cccnc2c1[O-],Nc1cc([NH3+])c([O-])c2[nH+]cccc12	mol4394	Nc1cc(N)c2cccnc2c1O
3.06	Datawarrior	1	0	Cn1c(=O)n(C)c2c([NH3+])cccc21	Cn1c(=O)n(C)c2c(N)cccc21	mol13837	Cn1c(=O)n(C)c2c(N)cccc21
3.0599999	OCHEM	1	0	Cn1c(=O)n(C)c2c([NH3+])cccc21	Cn1c(=O)n(C)c2c(N)cccc21	mol13837	Cn1c(=O)n(C)c2c(N)cccc21
7.24	Datawarrior	1	0	O[C@@H](c1cc[nH+]cc1)n1ccnc1,O[C@@H](c1ccncc1)n1cc[nH+]c1	O[C@@H](c1ccncc1)n1ccnc1	mol13838	OC(c1ccncc1)n1ccnc1
7.2399998	OCHEM	1	0	O[C@@H](c1cc[nH+]cc1)n1ccnc1,O[C@@H](c1ccncc1)n1cc[nH+]c1	O[C@@H](c1ccncc1)n1ccnc1	mol13838	OC(c1ccncc1)n1ccnc1
7.23999977111816	QSARToolbox	1	0	O[C@@H](c1cc[nH+]cc1)n1ccnc1,O[C@@H](c1ccncc1)n1cc[nH+]c1	O[C@@H](c1ccncc1)n1ccnc1	mol13838	OC(c1ccncc1)n1ccnc1
2.0	Datawarrior	0	-1	O=[N+]([O-])c1n[nH]c(-n2cncn2)n1	O=[N+]([O-])c1n[n-]c(-n2cncn2)n1	mol13839	O=[N+]([O-])c1n[nH]c(-n2cncn2)n1
5.35	Datawarrior	0	-1	CC(=Cc1ccccc1)CC(=O)O	CC(=Cc1ccccc1)CC(=O)[O-]	mol13841	CC(=Cc1ccccc1)CC(=O)O
5.3499999	OCHEM	0	-1	CC(=Cc1ccccc1)CC(=O)O	CC(=Cc1ccccc1)CC(=O)[O-]	mol13841	CC(=Cc1ccccc1)CC(=O)O
3.53	Datawarrior	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.57	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.55	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.54	OCHEM	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.46000003814697	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.52999997138977	QSARToolbox	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
3.46	AttenGpKa training set	0	-1	CC(C)(C)c1ccccc1C(=O)O	CC(C)(C)c1ccccc1C(=O)[O-]	mol5598	CC(C)(C)c1ccccc1C(=O)O
10.23	Datawarrior	0	-1	CCCCCOc1ccc(O)cc1	CCCCCOc1ccc([O-])cc1	mol13842	CCCCCOc1ccc(O)cc1
10.415	AttenGpKa training set	0	-1	CCCCCOc1ccc(O)cc1	CCCCCOc1ccc([O-])cc1	mol13842	CCCCCOc1ccc(O)cc1
6.68	Datawarrior	0	-1	CC(C)c1cccc(=O)c(O)c1Br	CC(C)c1cccc(=O)c([O-])c1Br	mol1629	CC(C)c1cccc(=O)c(O)c1Br
6.6799998	OCHEM	0	-1	CC(C)c1cccc(=O)c(O)c1Br	CC(C)c1cccc(=O)c([O-])c1Br	mol1629	CC(C)c1cccc(=O)c(O)c1Br
4.68	Hunt	0	-1	CC(C)c1cccc(=O)c(O)c1Br	CC(C)c1cccc(=O)c([O-])c1Br	mol1629	CC(C)c1cccc(=O)c(O)c1Br
6.28	Datawarrior	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1	CC(C)c1ccc(Br)c(=O)c([O-])c1	mol1631	CC(C)c1ccc(Br)c(=O)c(O)c1
6.2800002	OCHEM	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1	CC(C)c1ccc(Br)c(=O)c([O-])c1	mol1631	CC(C)c1ccc(Br)c(=O)c(O)c1
4.28	Hunt	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1	CC(C)c1ccc(Br)c(=O)c([O-])c1	mol1631	CC(C)c1ccc(Br)c(=O)c(O)c1
5.27	Datawarrior	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
5.26999998092651	QSARToolbox	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
5.268	AttenGpKa training set	0	-1	C[Si](C)(CC(=O)O)c1ccccc1	C[Si](C)(CC(=O)[O-])c1ccccc1	mol13843	C[Si](C)(CC(=O)O)c1ccccc1
3.5	Datawarrior	0	-1	O=C(O)CS/C=C/c1ccccc1	O=C([O-])CS/C=C/c1ccccc1	mol13844	O=C(O)CS/C=C/c1ccccc1
3.8	Datawarrior	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
3.79	Hunt	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)CSCCc1ccccc1	O=C([O-])CSCCc1ccccc1	mol2139	O=C(O)CSCCc1ccccc1
6.53	Datawarrior	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
6.5300002	OCHEM	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
4.54	Hunt	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
6.53000020980835	QSARToolbox	0	-1	CC(C)c1cc(O)c(=O)ccc1Br	CC(C)c1cc([O-])c(=O)ccc1Br	mol1630	CC(C)c1cc(O)c(=O)ccc1Br
10.91	Datawarrior	0	-1	CCc1cc(C(C)C)c(O)cc1C	CCc1cc(C(C)C)c([O-])cc1C	mol778	CCc1cc(C(C)C)c(O)cc1C
10.01	Hunt	0	-1	CCc1cc(C(C)C)c(O)cc1C	CCc1cc(C(C)C)c([O-])cc1C	mol778	CCc1cc(C(C)C)c(O)cc1C
10.85	Datawarrior	0	-1	CCc1c(O)ccc(C(C)C)c1C	CCc1c([O-])ccc(C(C)C)c1C	mol11679	CCc1c(O)ccc(C(C)C)c1C
8.1	Datawarrior	0	-1	CCCCc1cc(Cl)cc(Cl)c1O	CCCCc1cc(Cl)cc(Cl)c1[O-]	mol13846	CCCCc1cc(Cl)cc(Cl)c1O
8.1000004	OCHEM	0	-1	CCCCc1cc(Cl)cc(Cl)c1O	CCCCc1cc(Cl)cc(Cl)c1[O-]	mol13846	CCCCc1cc(Cl)cc(Cl)c1O
8.10000038146973	QSARToolbox	0	-1	CCCCc1cc(Cl)cc(Cl)c1O	CCCCc1cc(Cl)cc(Cl)c1[O-]	mol13846	CCCCc1cc(Cl)cc(Cl)c1O
4.27	Datawarrior	0	-1	COc1ccccc1/C=C\C(=O)O	COc1ccccc1/C=C\C(=O)[O-]	mol13849	COc1ccccc1/C=C\C(=O)O
4.26999998092651	QSARToolbox	0	-1	COc1ccccc1/C=C\C(=O)O	COc1ccccc1/C=C\C(=O)[O-]	mol13849	COc1ccccc1/C=C\C(=O)O
4.57	Datawarrior	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.46	OCHEM	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.46000003814697	QSARToolbox	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.67999982833862	QSARToolbox	0	-1	COc1ccccc1/C=C/C(=O)O	COc1ccccc1/C=C/C(=O)[O-]	mol1298	COc1ccccc1/C=C/C(=O)O
4.8	Datawarrior	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.8000002	OCHEM	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.804	OCHEM	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.80000019073486	QSARToolbox	0	-1	COc1ccccc1CCC(=O)O	COc1ccccc1CCC(=O)[O-]	mol2134	COc1ccccc1CCC(=O)O
4.15	Datawarrior	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
4.1500001	OCHEM	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
4.15000009536743	QSARToolbox	0	-1	CC(C)Oc1cccc(C(=O)O)c1	CC(C)Oc1cccc(C(=O)[O-])c1	mol970	CC(C)Oc1cccc(C(=O)O)c1
3.36	Datawarrior	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.3599999	OCHEM	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.35	OCHEM	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.34999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.35999989509583	QSARToolbox	0	-1	Cc1cccc(C)c1OCC(=O)O	Cc1cccc(C)c1OCC(=O)[O-]	mol13850	Cc1cccc(C)c1OCC(=O)O
3.37	Datawarrior	0	-1	Cc1ccccc1O[C@H](C)C(=O)O	Cc1ccccc1O[C@H](C)C(=O)[O-]	mol13851	Cc1ccccc1OC(C)C(=O)O
3.3699999	OCHEM	0	-1	Cc1ccccc1O[C@H](C)C(=O)O	Cc1ccccc1O[C@H](C)C(=O)[O-]	mol13851	Cc1ccccc1OC(C)C(=O)O
3.36999988555908	QSARToolbox	0	-1	Cc1ccccc1O[C@H](C)C(=O)O	Cc1ccccc1O[C@H](C)C(=O)[O-]	mol13851	Cc1ccccc1OC(C)C(=O)O
1.97	Datawarrior	0	-1	O=C(O)C(=O)/C=C/c1ccccc1	O=C([O-])C(=O)/C=C/c1ccccc1	mol13852	O=C(O)C(=O)/C=C/c1ccccc1
1.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)/C=C/c1ccccc1	O=C([O-])C(=O)/C=C/c1ccccc1	mol13852	O=C(O)C(=O)/C=C/c1ccccc1
1.36	Datawarrior	0	-1	Cc1ccc(C(=O)C(=O)O)cc1C	Cc1ccc(C(=O)C(=O)[O-])cc1C	mol13853	Cc1ccc(C(=O)C(=O)O)cc1C
1.36000001430511	QSARToolbox	0	-1	Cc1ccc(C(=O)C(=O)O)cc1C	Cc1ccc(C(=O)C(=O)[O-])cc1C	mol13853	Cc1ccc(C(=O)C(=O)O)cc1C
1.45	Datawarrior	0	-1	Cc1ccc(C)c(C(=O)C(=O)O)c1	Cc1ccc(C)c(C(=O)C(=O)[O-])c1	mol13854	Cc1ccc(C)c(C(=O)C(=O)O)c1
1.45000004768372	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)C(=O)O)c1	Cc1ccc(C)c(C(=O)C(=O)[O-])c1	mol13854	Cc1ccc(C)c(C(=O)C(=O)O)c1
8.3	Datawarrior	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
8.3000002	OCHEM	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
7.90999984741211	QSARToolbox	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
8.16	AttenGpKa training set	0	-1	CCCOC(=O)c1ccc(O)cc1	CCCOC(=O)c1ccc([O-])cc1	mol13855	CCCOC(=O)c1ccc(O)cc1
4.38	Datawarrior	0	-1	COc1cccc(/C=C/C(=O)O)c1	COc1cccc(/C=C/C(=O)[O-])c1	mol1302	COc1cccc(/C=C/C(=O)O)c1
4.38000011444092	QSARToolbox	0	-1	COc1cccc(/C=C/C(=O)O)c1	COc1cccc(/C=C/C(=O)[O-])c1	mol1302	COc1cccc(/C=C/C(=O)O)c1
4.65	Datawarrior	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
4.6500001	OCHEM	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
4.65000009536743	QSARToolbox	0	-1	COc1cccc(CCC(=O)O)c1	COc1cccc(CCC(=O)[O-])c1	mol2135	COc1cccc(CCC(=O)O)c1
3.86	Datawarrior	0	-1	CCOc1ccc(C)c(C(=O)O)c1	CCOc1ccc(C)c(C(=O)[O-])c1	mol11233	CCOc1ccc(C)c(C(=O)O)c1
3.8599999	OCHEM	0	-1	CCOc1ccc(C)c(C(=O)O)c1	CCOc1ccc(C)c(C(=O)[O-])c1	mol11233	CCOc1ccc(C)c(C(=O)O)c1
3.85999989509583	QSARToolbox	0	-1	CCOc1ccc(C)c(C(=O)O)c1	CCOc1ccc(C)c(C(=O)[O-])c1	mol11233	CCOc1ccc(C)c(C(=O)O)c1
4.54	Datawarrior	0	-1	CCOc1ccc(C(=O)O)c(C)c1	CCOc1ccc(C(=O)[O-])c(C)c1	mol11234	CCOc1ccc(C(=O)O)c(C)c1
4.53999996185303	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(C)c1	CCOc1ccc(C(=O)[O-])c(C)c1	mol11234	CCOc1ccc(C(=O)O)c(C)c1
3.34	Datawarrior	0	-1	O=C(O)/C=C/C(=O)c1ccccc1	O=C([O-])/C=C/C(=O)c1ccccc1	mol13856	O=C(O)/C=C/C(=O)c1ccccc1
3.33999991416931	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccccc1	O=C([O-])/C=C/C(=O)c1ccccc1	mol13856	O=C(O)/C=C/C(=O)c1ccccc1
4.24	Datawarrior	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
4.2399998	OCHEM	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
4.23999977111816	QSARToolbox	0	-1	CC(C)Oc1ccccc1C(=O)O	CC(C)Oc1ccccc1C(=O)[O-]	mol13857	CC(C)Oc1ccccc1C(=O)O
4.24	Datawarrior	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
4.2399998	OCHEM	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
4.23999977111816	QSARToolbox	0	-1	CCCOc1ccccc1C(=O)O	CCCOc1ccccc1C(=O)[O-]	mol2051	CCCOc1ccccc1C(=O)O
3.51	Datawarrior	0	-1	CCOc1cccc(C)c1C(=O)O	CCOc1cccc(C)c1C(=O)[O-]	mol11231	CCOc1cccc(C)c1C(=O)O
3.50999999046326	QSARToolbox	0	-1	CCOc1cccc(C)c1C(=O)O	CCOc1cccc(C)c1C(=O)[O-]	mol11231	CCOc1cccc(C)c1C(=O)O
4.45	Datawarrior	0	-1	C=CCOc1ccc(C(=O)O)cc1	C=CCOc1ccc(C(=O)[O-])cc1	mol13858	C=CCOc1ccc(C(=O)O)cc1
4.4499998	OCHEM	0	-1	C=CCOc1ccc(C(=O)O)cc1	C=CCOc1ccc(C(=O)[O-])cc1	mol13858	C=CCOc1ccc(C(=O)O)cc1
4.44999980926514	QSARToolbox	0	-1	C=CCOc1ccc(C(=O)O)cc1	C=CCOc1ccc(C(=O)[O-])cc1	mol13858	C=CCOc1ccc(C(=O)O)cc1
4.63	Datawarrior	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.6300001	OCHEM	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.78	OCHEM	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.46000003814697	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.78000020980835	QSARToolbox	0	-1	CCCOc1ccc(C(=O)O)cc1	CCCOc1ccc(C(=O)[O-])cc1	mol958	CCCOc1ccc(C(=O)O)cc1
4.57	Datawarrior	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.5700002	OCHEM	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.68	OCHEM	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.46000003814697	QSARToolbox	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
4.67999982833862	QSARToolbox	0	-1	CC(C)Oc1ccc(C(=O)O)cc1	CC(C)Oc1ccc(C(=O)[O-])cc1	mol975	CC(C)Oc1ccc(C(=O)O)cc1
3.73	Datawarrior	0	-1	CCOc1cccc(C(=O)O)c1C	CCOc1cccc(C(=O)[O-])c1C	mol11232	CCOc1cccc(C(=O)O)c1C
3.73000001907349	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1C	CCOc1cccc(C(=O)[O-])c1C	mol11232	CCOc1cccc(C(=O)O)c1C
4.03	Datawarrior	0	-1	COc1ccc(/C=C\C(=O)O)cc1	COc1ccc(/C=C\C(=O)[O-])cc1	mol13859	COc1ccc(/C=C\C(=O)O)cc1
4.03000020980835	QSARToolbox	0	-1	COc1ccc(/C=C\C(=O)O)cc1	COc1ccc(/C=C\C(=O)[O-])cc1	mol13859	COc1ccc(/C=C\C(=O)O)cc1
4.6	Datawarrior	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.54	OCHEM	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.67999982833862	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.53999996185303	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)O)cc1	COc1ccc(/C=C/C(=O)[O-])cc1	mol1305	COc1ccc(/C=C/C(=O)O)cc1
4.82	Datawarrior	0	-1	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	CC(=O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C	mol13860	CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C
4.83	Datawarrior	0	-1	C[C@H](O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	C[C@H](O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C	mol13861	CC(O)[C@@H]1C[C@H](CC(=O)O)C1(C)C
4.82999992370606	QSARToolbox	0	-1	C[C@H](O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	C[C@H](O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C	mol13861	CC(O)[C@@H]1C[C@H](CC(=O)O)C1(C)C
3.1	Datawarrior	0	-1	CC1=C(C)C(=C(C)C(=O)O)CC1=O	CC1=C(C)C(=C(C)C(=O)[O-])CC1=O	mol13862	CC1=C(C)C(=C(C)C(=O)O)CC1=O
3.0999999	OCHEM	0	-1	CC1=C(C)C(=C(C)C(=O)O)CC1=O	CC1=C(C)C(=C(C)C(=O)[O-])CC1=O	mol13862	CC1=C(C)C(=C(C)C(=O)O)CC1=O
3.09999990463257	QSARToolbox	0	-1	CC1=C(C)C(=C(C)C(=O)O)CC1=O	CC1=C(C)C(=C(C)C(=O)[O-])CC1=O	mol13862	CC1=C(C)C(=C(C)C(=O)O)CC1=O
4.4	Datawarrior	0	-1	CC1=C(C)[C@H]([C@H](C)C(=O)O)CC1=O	CC1=C(C)[C@H]([C@H](C)C(=O)[O-])CC1=O	mol13863	CC1=C(C)C(C(C)C(=O)O)CC1=O
4.4000001	OCHEM	0	-1	CC1=C(C)[C@H]([C@H](C)C(=O)O)CC1=O	CC1=C(C)[C@H]([C@H](C)C(=O)[O-])CC1=O	mol13863	CC1=C(C)C(C(C)C(=O)O)CC1=O
4.40000009536743	QSARToolbox	0	-1	CC1=C(C)[C@H]([C@H](C)C(=O)O)CC1=O	CC1=C(C)[C@H]([C@H](C)C(=O)[O-])CC1=O	mol13863	CC1=C(C)C(C(C)C(=O)O)CC1=O
-0.82	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccccc1,N#CC(C#N)=N[NH2+]c1ccccc1	N#CC(C#N)=NNc1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
6.55	Datawarrior	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
6.5500002	OCHEM	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
-0.81999999	OCHEM	1	0	N#CC(C#N)=[NH+]Nc1ccccc1,N#CC(C#N)=N[NH2+]c1ccccc1	N#CC(C#N)=NNc1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
6.55000019073486	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
6.525	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1ccccc1	N#CC(C#N)=N[N-]c1ccccc1	mol13864	N#CC(C#N)=NNc1ccccc1
8.31	Datawarrior	1	0	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	CNCC(=O)NCCc1c[nH]cn1	mol13865	CNCC(=O)NCCc1c[nH]cn1
6.77	Datawarrior	2	1	C[NH2+]CC(=O)NCCc1c[nH]c[nH+]1	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	mol13865	CNCC(=O)NCCc1c[nH]cn1
8.3100004	OCHEM	1	0	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	CNCC(=O)NCCc1c[nH]cn1	mol13865	CNCC(=O)NCCc1c[nH]cn1
6.76999998092651	QSARToolbox	2	1	C[NH2+]CC(=O)NCCc1c[nH]c[nH+]1	C[NH2+]CC(=O)NCCc1c[nH]cn1,CNCC(=O)NCCc1c[nH]c[nH+]1	mol13865	CNCC(=O)NCCc1c[nH]cn1
9.21	Datawarrior	1	0	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	NCCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
6.84	Datawarrior	2	1	[NH3+]CCC(=O)NCCc1c[nH]c[nH+]1	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
6.84000015258789	QSARToolbox	2	1	[NH3+]CCC(=O)NCCc1c[nH]c[nH+]1	NCCC(=O)NCCc1c[nH]c[nH+]1,[NH3+]CCC(=O)NCCc1c[nH]cn1	mol13866	NCCC(=O)NCCc1c[nH]cn1
3.5	Datawarrior	0	-1	NC(=O)c1c(N)[nH][nH+]c1CC(=O)[O-],NC(=O)c1c(CC(=O)[O-])n[nH]c1[NH3+],NC(=O)c1c(CC(=O)O)n[nH]c1N	NC(=O)c1c(CC(=O)[O-])n[nH]c1N,NC(=O)c1c(CC(=O)O)n[n-]c1N	mol13867	NC(=O)c1c(CC(=O)O)n[nH]c1N
2.4	Datawarrior	2	1	NC1=[NH+][C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
9.3	Datawarrior	1	0	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)[O-],NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
11.9	Datawarrior	-1	-2	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)[O-]	[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H](O)CN)[N-]1,[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H]([O-])CN)N1,[NH-]C1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)CN)N1,NC[C@@H](O)[C@H]1[N-]C(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1NC(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1[N-]C(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
11.8999996185303	QSARToolbox	-1	-2	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)[O-]	[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H](O)CN)[N-]1,[NH-]C1=N[C@H](C(=O)O)[C@@H]([C@H]([O-])CN)N1,[NH-]C1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)CN)N1,NC[C@@H](O)[C@H]1[N-]C(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1NC(N)=N[C@@H]1C(=O)[O-],NC[C@@H]([O-])[C@H]1[N-]C(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
2.40000009536743	QSARToolbox	2	1	NC1=[NH+][C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
9.30000019073486	QSARToolbox	1	0	NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)O,NC1=[NH+][C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC1=N[C@H](C(=O)O)[C@@H]([C@H](O)C[NH3+])N1	NC1=N[C@H](C(=O)[O-])[C@@H]([C@H](O)C[NH3+])N1,NC[C@@H](O)[C@H]1NC(N)=[NH+][C@@H]1C(=O)[O-],NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O	mol13868	NC[C@@H](O)[C@H]1NC(N)=N[C@@H]1C(=O)O
7.48	Datawarrior	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.4	OCHEM	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.2	Baltruschat ChEMBL	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.48999977111816	QSARToolbox	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.19999980926514	QSARToolbox	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
7.385	AttenGpKa training set	0	-1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
9.155	AttenGpKa training set	-1	-2	CC(=O)Nc1nnc(S([NH-])(=O)=O)s1	CC(=O)[N-]c1nnc(S([NH-])(=O)=O)s1	mol13869	CC(=O)Nc1nnc(S(N)(=O)=O)s1
10.56	Datawarrior	1	0	CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1,C[NH+](C)C1CC(C)(C)NC(C)(C)C1	CN(C)C1CC(C)(C)NC(C)(C)C1	mol13870	CN(C)C1CC(C)(C)NC(C)(C)C1
7.67	Datawarrior	2	1	C[NH+](C)C1CC(C)(C)[NH2+]C(C)(C)C1	CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1,C[NH+](C)C1CC(C)(C)NC(C)(C)C1	mol13870	CN(C)C1CC(C)(C)NC(C)(C)C1
7.67000007629395	QSARToolbox	2	1	C[NH+](C)C1CC(C)(C)[NH2+]C(C)(C)C1	CN(C)C1CC(C)(C)[NH2+]C(C)(C)C1,C[NH+](C)C1CC(C)(C)NC(C)(C)C1	mol13870	CN(C)C1CC(C)(C)NC(C)(C)C1
9.91	Datawarrior	1	0	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	CCN(CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
5.76	Datawarrior	2	1	CC[NH+](CC)[C@H]1CCC[C@@H]1[NH+](C)C	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
9.90999984741211	QSARToolbox	1	0	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	CCN(CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
5.76000022888184	QSARToolbox	2	1	CC[NH+](CC)[C@H]1CCC[C@@H]1[NH+](C)C	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	mol13871	CCN(CC)[C@H]1CCC[C@@H]1N(C)C
7.51	Datawarrior	0	-1	FC(F)(F)c1cc(C(F)(F)F)[nH]n1	FC(F)(F)c1cc(C(F)(F)F)[n-]n1	mol13872	FC(F)(F)c1cc(C(F)(F)F)[nH]n1
7.5100002	OCHEM	0	-1	FC(F)(F)c1cc(C(F)(F)F)[nH]n1	FC(F)(F)c1cc(C(F)(F)F)[n-]n1	mol13872	FC(F)(F)c1cc(C(F)(F)F)[nH]n1
7.51000022888184	QSARToolbox	0	-1	FC(F)(F)c1cc(C(F)(F)F)[nH]n1	FC(F)(F)c1cc(C(F)(F)F)[n-]n1	mol13872	FC(F)(F)c1cc(C(F)(F)F)[nH]n1
11.49	Datawarrior	0	-1	N#CC(C#N)Cc1ccc(Cl)cc1	N#C[C-](C#N)Cc1ccc(Cl)cc1	mol13873	N#CC(C#N)Cc1ccc(Cl)cc1
11.4899997711182	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc(Cl)cc1	N#C[C-](C#N)Cc1ccc(Cl)cc1	mol13873	N#CC(C#N)Cc1ccc(Cl)cc1
4.36	Datawarrior	0	-1	O=C(O)CC[C@H]1NC(=O)CNC1=O	O=C([O-])CC[C@H]1NC(=O)CNC1=O	mol13874	O=C(O)CCC1NC(=O)CNC1=O
4.3600001	OCHEM	0	-1	O=C(O)CC[C@H]1NC(=O)CNC1=O	O=C([O-])CC[C@H]1NC(=O)CNC1=O	mol13874	O=C(O)CCC1NC(=O)CNC1=O
0.8	Datawarrior	0	-1	Cn1c(C(=O)O)cc(=O)n(C)c1=O	Cn1c(C(=O)[O-])cc(=O)n(C)c1=O	mol10201	Cn1c(C(=O)O)cc(=O)n(C)c1=O
0.80000001	OCHEM	0	-1	Cn1c(C(=O)O)cc(=O)n(C)c1=O	Cn1c(C(=O)[O-])cc(=O)n(C)c1=O	mol10201	Cn1c(C(=O)O)cc(=O)n(C)c1=O
8.02	Datawarrior	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.0200005	OCHEM	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.01	Hunt	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.0	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.02000045776367	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.01000022888184	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
7.92000007629395	QSARToolbox	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
7.97	AttenGpKa training set	0	-1	O=C(NO)c1ccc([N+](=O)[O-])cc1	O=C(N[O-])c1ccc([N+](=O)[O-])cc1	mol2325	O=C(NO)c1ccc([N+](=O)[O-])cc1
8.07	Datawarrior	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
8.0699997	OCHEM	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
8.06999969482422	QSARToolbox	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
8.135	AttenGpKa training set	0	-1	O=C(NO)c1cccc([N+](=O)[O-])c1	O=C(N[O-])c1cccc([N+](=O)[O-])c1	mol693	O=C(NO)c1cccc([N+](=O)[O-])c1
3.4	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([S-])c([N+](=O)[O-])c1	mol13877	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1
3.4000001	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([S-])c([N+](=O)[O-])c1	mol13877	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1
3.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc([S-])c([N+](=O)[O-])c1	mol13877	O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1
9.28	Datawarrior	0	-1	CCCC(=O)c1cc(C(C)=O)n[nH]1	CCCC(=O)c1cc(C(C)=O)n[n-]1	mol13880	CCCC(=O)c1cc(C(C)=O)n[nH]1
9.2799997	OCHEM	0	-1	CCCC(=O)c1cc(C(C)=O)n[nH]1	CCCC(=O)c1cc(C(C)=O)n[n-]1	mol13880	CCCC(=O)c1cc(C(C)=O)n[nH]1
9.94	Datawarrior	0	-1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	NC(=O)[C@@H](N)Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.47	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.4699998	OCHEM	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.36999988555908	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
7.32999992370606	QSARToolbox	1	0	NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	NC(=O)[C@@H](N)Cc1ccc(O)cc1,NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1	mol13881	NC(=O)C(N)Cc1ccc(O)cc1
4.8	Datawarrior	1	0	O=C(/C=C/c1c[nH]c[nH+]1)OCCCl	O=C(/C=C/c1c[nH]cn1)OCCCl	mol13882	O=C(/C=C/c1c[nH]cn1)OCCCl
4.80000019073486	QSARToolbox	1	0	O=C(/C=C/c1c[nH]c[nH+]1)OCCCl	O=C(/C=C/c1c[nH]cn1)OCCCl	mol13882	O=C(/C=C/c1c[nH]cn1)OCCCl
2.77	Datawarrior	1	0	CCOC(=O)c1c[nH+]c(N(C)C)s1,CCOC(=O)c1cnc([NH+](C)C)s1	CCOC(=O)c1cnc(N(C)C)s1	mol13883	CCOC(=O)c1cnc(N(C)C)s1
2.76999998092651	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c(N(C)C)s1,CCOC(=O)c1cnc([NH+](C)C)s1	CCOC(=O)c1cnc(N(C)C)s1	mol13883	CCOC(=O)c1cnc(N(C)C)s1
1.53	Datawarrior	1	0	CN(C)S(=O)(=O)c1ccc([NH3+])cc1,C[NH+](C)S(=O)(=O)c1ccc(N)cc1	CN(C)S(=O)(=O)c1ccc(N)cc1	mol13884	CN(C)S(=O)(=O)c1ccc(N)cc1
1.52999997138977	QSARToolbox	1	0	CN(C)S(=O)(=O)c1ccc([NH3+])cc1,C[NH+](C)S(=O)(=O)c1ccc(N)cc1	CN(C)S(=O)(=O)c1ccc(N)cc1	mol13884	CN(C)S(=O)(=O)c1ccc(N)cc1
2.11	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc([NH3+])cc1,C[NH+](C)S(=O)(=O)c1ccc(N)cc1	CN(C)S(=O)(=O)c1ccc(N)cc1	mol13884	CN(C)S(=O)(=O)c1ccc(N)cc1
9.89	Datawarrior	0	-1	CC(=S)Nc1ccc([N+](=O)[O-])cc1	CC(=S)[N-]c1ccc([N+](=O)[O-])cc1	mol13885	CC(=S)Nc1ccc([N+](=O)[O-])cc1
9.8900003	OCHEM	0	-1	CC(=S)Nc1ccc([N+](=O)[O-])cc1	CC(=S)[N-]c1ccc([N+](=O)[O-])cc1	mol13885	CC(=S)Nc1ccc([N+](=O)[O-])cc1
9.89000034332275	QSARToolbox	0	-1	CC(=S)Nc1ccc([N+](=O)[O-])cc1	CC(=S)[N-]c1ccc([N+](=O)[O-])cc1	mol13885	CC(=S)Nc1ccc([N+](=O)[O-])cc1
9.35	Datawarrior	1	0	COc1ccc(/[NH+]=C/N(C)C)cc1	COc1ccc(/N=C/N(C)C)cc1	mol13886	COc1ccc(/N=C/N(C)C)cc1
5.73	Datawarrior	1	0	NC(=O)CCCCc1cccc[nH+]1	NC(=O)CCCCc1ccccn1	mol13887	NC(=O)CCCCc1ccccn1
5.73000001907349	QSARToolbox	1	0	NC(=O)CCCCc1cccc[nH+]1	NC(=O)CCCCc1ccccn1	mol13887	NC(=O)CCCCc1ccccn1
5.92	Datawarrior	1	0	NC(=O)CCCCc1cc[nH+]cc1	NC(=O)CCCCc1ccncc1	mol13888	NC(=O)CCCCc1ccncc1
5.9200001	OCHEM	1	0	NC(=O)CCCCc1cc[nH+]cc1	NC(=O)CCCCc1ccncc1	mol13888	NC(=O)CCCCc1ccncc1
5.92000007629395	QSARToolbox	1	0	NC(=O)CCCCc1cc[nH+]cc1	NC(=O)CCCCc1ccncc1	mol13888	NC(=O)CCCCc1ccncc1
5.6	Datawarrior	1	0	NC(=O)CCCCc1ccc[nH+]c1	NC(=O)CCCCc1cccnc1	mol13889	NC(=O)CCCCc1cccnc1
5.5999999	OCHEM	1	0	NC(=O)CCCCc1ccc[nH+]c1	NC(=O)CCCCc1cccnc1	mol13889	NC(=O)CCCCc1cccnc1
5.59999990463257	QSARToolbox	1	0	NC(=O)CCCCc1ccc[nH+]c1	NC(=O)CCCCc1cccnc1	mol13889	NC(=O)CCCCc1cccnc1
8.85	Datawarrior	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.8500004	OCHEM	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.5	QSARToolbox	2	1	COc1c(C[NH3+])cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1C[NH3+]	mol13890	COc1c(CN)cc(C)cc1CN
9.2	AttenGpKa training set	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.11	Datawarrior	1	0	COc1ccccc1/[NH+]=C/N(C)C	COc1ccccc1/N=C/N(C)C	mol13891	COc1ccccc1/N=C/N(C)C
8.11999988555908	QSARToolbox	1	0	COc1ccccc1/[NH+]=C/N(C)C	COc1ccccc1/N=C/N(C)C	mol13891	COc1ccccc1/N=C/N(C)C
7.12	Datawarrior	1	0	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	CCN(CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
3.04	Datawarrior	2	1	CC[NH+](CCO)c1ccc([NH3+])cc1	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
7.1199999	OCHEM	1	0	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	CCN(CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
3.03999996185303	QSARToolbox	2	1	CC[NH+](CCO)c1ccc([NH3+])cc1	CCN(CCO)c1ccc([NH3+])cc1,CC[NH+](CCO)c1ccc(N)cc1	mol13892	CCN(CCO)c1ccc(N)cc1
8.6	Datawarrior	1	0	COc1cccc(/[NH+]=C/N(C)C)c1	COc1cccc(/N=C/N(C)C)c1	mol13893	COc1cccc(/N=C/N(C)C)c1
4.29	Datawarrior	1	0	C[N+](C)(C)/N=C(/O)c1ccccc1	C[N+](C)(C)/N=C(/[O-])c1ccccc1	mol13894	C[N+](C)(C)/N=C(/O)c1ccccc1
4.0	Datawarrior	1	0	CC(C)(C)CC(=O)n1c[nH+]c(Br)c1	CC(C)(C)CC(=O)n1cnc(Br)c1	mol13895	CC(C)(C)CC(=O)n1cnc(Br)c1
12.1	Datawarrior	0	-1	CC(=O)c1cccc(NC(N)=S)c1	[CH2-]C(=O)c1cccc(NC(N)=S)c1,CC(=O)c1cccc([N-]C(N)=S)c1,CC(=O)c1cccc(NC([NH-])=S)c1	mol13896	CC(=O)c1cccc(NC(N)=S)c1
12.1000003814697	QSARToolbox	0	-1	CC(=O)c1cccc(NC(N)=S)c1	[CH2-]C(=O)c1cccc(NC(N)=S)c1,CC(=O)c1cccc([N-]C(N)=S)c1,CC(=O)c1cccc(NC([NH-])=S)c1	mol13896	CC(=O)c1cccc(NC(N)=S)c1
9.15	Datawarrior	0	-1	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	CC(=O)C(CN1CCOCC1)=N[O-]	mol13897	CC(=O)C(CN1CCOCC1)=NO
6.1	Datawarrior	1	0	CC(=O)C(C[NH+]1CCOCC1)=NO,CC(=O)C(CN1CCOCC1)=[NH+]O	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	mol13897	CC(=O)C(CN1CCOCC1)=NO
9.1499996	OCHEM	0	-1	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	CC(=O)C(CN1CCOCC1)=N[O-]	mol13897	CC(=O)C(CN1CCOCC1)=NO
6.0999999	OCHEM	1	0	CC(=O)C(C[NH+]1CCOCC1)=NO,CC(=O)C(CN1CCOCC1)=[NH+]O	CC(=O)C(C[NH+]1CCOCC1)=N[O-],CC(=O)C(CN1CCOCC1)=NO	mol13897	CC(=O)C(CN1CCOCC1)=NO
7.98	Datawarrior	0	-1	CC(C)(C)C1C(=O)NC(=O)NC1=O	CC(C)(C)C1C(=O)[N-]C(=O)NC1=O,CC(C)(C)[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol13898	CC(C)(C)C1C(=O)NC(=O)NC1=O
7.88000011444092	QSARToolbox	0	-1	CC(C)(C)C1C(=O)NC(=O)NC1=O	CC(C)(C)C1C(=O)[N-]C(=O)NC1=O,CC(C)(C)[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol13898	CC(C)(C)C1C(=O)NC(=O)NC1=O
3.70000004768372	QSARToolbox	2	1	CC(C)(C)C1C(=[OH+])NC(=O)NC1=[OH+],CC(C)(C)C1C(=O)NC(=[OH+])NC1=[OH+]	CC(C)(C)C1C(=O)NC(=[OH+])NC1=O,CC(C)(C)C1C(=O)NC(=O)NC1=[OH+]	mol13898	CC(C)(C)C1C(=O)NC(=O)NC1=O
8.72	Datawarrior	1	0	COc1ccc([N+](=O)[O-])c(C[NH3+])c1	COc1ccc([N+](=O)[O-])c(CN)c1	mol13899	COc1ccc([N+](=O)[O-])c(CN)c1
8.7200003	OCHEM	1	0	COc1ccc([N+](=O)[O-])c(C[NH3+])c1	COc1ccc([N+](=O)[O-])c(CN)c1	mol13899	COc1ccc([N+](=O)[O-])c(CN)c1
8.72000026702881	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c(C[NH3+])c1	COc1ccc([N+](=O)[O-])c(CN)c1	mol13899	COc1ccc([N+](=O)[O-])c(CN)c1
8.77	Datawarrior	1	0	COc1ccc(C[NH3+])c([N+](=O)[O-])c1	COc1ccc(CN)c([N+](=O)[O-])c1	mol13900	COc1ccc(CN)c([N+](=O)[O-])c1
8.7700005	OCHEM	1	0	COc1ccc(C[NH3+])c([N+](=O)[O-])c1	COc1ccc(CN)c([N+](=O)[O-])c1	mol13900	COc1ccc(CN)c([N+](=O)[O-])c1
8.77000045776367	QSARToolbox	1	0	COc1ccc(C[NH3+])c([N+](=O)[O-])c1	COc1ccc(CN)c([N+](=O)[O-])c1	mol13900	COc1ccc(CN)c([N+](=O)[O-])c1
7.38	Datawarrior	0	-1	CC(C)(C(=O)[O-])c1c[nH]c(CO)[nH+]1,CC(C)(C(=O)O)c1c[nH]c(CO)n1	CC(C)(C(=O)[O-])c1c[nH]c(CO)n1,CC(C)(C(=O)O)c1c[n-]c(CO)n1	mol13901	CC(C)(C(=O)O)c1c[nH]c(CO)n1
7.3800001	OCHEM	0	-1	CC(C)(C(=O)[O-])c1c[nH]c(CO)[nH+]1,CC(C)(C(=O)O)c1c[nH]c(CO)n1	CC(C)(C(=O)[O-])c1c[nH]c(CO)n1,CC(C)(C(=O)O)c1c[n-]c(CO)n1	mol13901	CC(C)(C(=O)O)c1c[nH]c(CO)n1
7.38000011444092	QSARToolbox	0	-1	CC(C)(C(=O)[O-])c1c[nH]c(CO)[nH+]1,CC(C)(C(=O)O)c1c[nH]c(CO)n1	CC(C)(C(=O)[O-])c1c[nH]c(CO)n1,CC(C)(C(=O)O)c1c[n-]c(CO)n1	mol13901	CC(C)(C(=O)O)c1c[nH]c(CO)n1
6.6	Datawarrior	0	-1	CCCC1(Br)C(=O)NC(=O)NC1=O	CCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol13902	CCCC1(Br)C(=O)NC(=O)NC1=O
6.5999999	OCHEM	0	-1	CCCC1(Br)C(=O)NC(=O)NC1=O	CCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol13902	CCCC1(Br)C(=O)NC(=O)NC1=O
6.59999990463257	QSARToolbox	0	-1	CCCC1(Br)C(=O)NC(=O)NC1=O	CCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol13902	CCCC1(Br)C(=O)NC(=O)NC1=O
2.4	Datawarrior	1	0	COC(=O)c1cc(Br)c(=O)n([NH3+])c1	COC(=O)c1cc(Br)c(=O)n(N)c1	mol13903	COC(=O)c1cc(Br)c(=O)n(N)c1
2.4000001	OCHEM	1	0	COC(=O)c1cc(Br)c(=O)n([NH3+])c1	COC(=O)c1cc(Br)c(=O)n(N)c1	mol13903	COC(=O)c1cc(Br)c(=O)n(N)c1
6.6	Datawarrior	0	-1	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1	O=[N+]([O-])C(=N[O-])c1ccc(Cl)cc1	mol13904	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1
6.5999999	OCHEM	0	-1	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1	O=[N+]([O-])C(=N[O-])c1ccc(Cl)cc1	mol13904	O=[N+]([O-])C(=NO)c1ccc(Cl)cc1
3.12	Datawarrior	0	-1	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]	CN(c1nc([N+](=O)[O-])n[n-]1)[N+](=O)[O-]	mol13905	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]
3.1199999	OCHEM	0	-1	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]	CN(c1nc([N+](=O)[O-])n[n-]1)[N+](=O)[O-]	mol13905	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]
3.11999988555908	QSARToolbox	0	-1	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]	CN(c1nc([N+](=O)[O-])n[n-]1)[N+](=O)[O-]	mol13905	CN(c1nc([N+](=O)[O-])n[nH]1)[N+](=O)[O-]
6.32	Datawarrior	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.3200002	OCHEM	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.34	Hunt	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.30000019073486	QSARToolbox	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.34000015258789	QSARToolbox	1	0	CCC(C)(CC)[NH2+]c1ccccc1	CCC(C)(CC)Nc1ccccc1	mol2079	CCC(C)(CC)Nc1ccccc1
6.13	Datawarrior	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
6.1300001	OCHEM	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
5.68	OCHEM	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
5.67999982833862	QSARToolbox	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
6.59000015258789	QSARToolbox	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
5.59	AttenGpKa training set	1	0	CCC[NH+](CCC)c1ccccc1	CCCN(CCC)c1ccccc1	mol1040	CCCN(CCC)c1ccccc1
9.98	Datawarrior	1	0	CCCC[NH2+]Cc1ccc(C)cc1	CCCCNCc1ccc(C)cc1	mol13906	CCCCNCc1ccc(C)cc1
9.9799995	OCHEM	1	0	CCCC[NH2+]Cc1ccc(C)cc1	CCCCNCc1ccc(C)cc1	mol13906	CCCCNCc1ccc(C)cc1
8.02	Datawarrior	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
8.0200005	OCHEM	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
8.02000045776367	QSARToolbox	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
8.19999980926514	QSARToolbox	1	0	CC[NH+](c1ccccc1)C(C)(C)C	CCN(c1ccccc1)C(C)(C)C	mol2392	CCN(c1ccccc1)C(C)(C)C
10.78	Datawarrior	0	-1	FC(F)(F)c1cccc(NC=S)c1	FC(F)(F)c1cccc([N-]C=S)c1	mol13907	FC(F)(F)c1cccc(NC=S)c1
10.7799997329712	QSARToolbox	0	-1	FC(F)(F)c1cccc(NC=S)c1	FC(F)(F)c1cccc([N-]C=S)c1	mol13907	FC(F)(F)c1cccc(NC=S)c1
8.21	Datawarrior	1	0	CCCCSC(=[NH2+])c1ccccc1	CCCCSC(=N)c1ccccc1	mol13908	CCCCSC(=N)c1ccccc1
8.21000003814697	QSARToolbox	1	0	CCCCSC(=[NH2+])c1ccccc1	CCCCSC(=N)c1ccccc1	mol13908	CCCCSC(=N)c1ccccc1
9.24	Datawarrior	1	0	CC(C)(C)SC(=[NH2+])c1ccccc1	CC(C)(C)SC(=N)c1ccccc1	mol13909	CC(C)(C)SC(=N)c1ccccc1
9.2399998	OCHEM	1	0	CC(C)(C)SC(=[NH2+])c1ccccc1	CC(C)(C)SC(=N)c1ccccc1	mol13909	CC(C)(C)SC(=N)c1ccccc1
9.23999977111816	QSARToolbox	1	0	CC(C)(C)SC(=[NH2+])c1ccccc1	CC(C)(C)SC(=N)c1ccccc1	mol13909	CC(C)(C)SC(=N)c1ccccc1
8.22	Datawarrior	1	0	CC(C)CSC(=[NH2+])c1ccccc1	CC(C)CSC(=N)c1ccccc1	mol13910	CC(C)CSC(=N)c1ccccc1
8.2200003	OCHEM	1	0	CC(C)CSC(=[NH2+])c1ccccc1	CC(C)CSC(=N)c1ccccc1	mol13910	CC(C)CSC(=N)c1ccccc1
8.22000026702881	QSARToolbox	1	0	CC(C)CSC(=[NH2+])c1ccccc1	CC(C)CSC(=N)c1ccccc1	mol13910	CC(C)CSC(=N)c1ccccc1
2.91	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1[N+](=O)[O-]	Cc1cccc(C(=O)[O-])c1[N+](=O)[O-]	mol10571	Cc1cccc(C(=O)O)c1[N+](=O)[O-]
2.9100001	OCHEM	0	-1	Cc1cccc(C(=O)O)c1[N+](=O)[O-]	Cc1cccc(C(=O)[O-])c1[N+](=O)[O-]	mol10571	Cc1cccc(C(=O)O)c1[N+](=O)[O-]
2.91000008583069	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1[N+](=O)[O-]	Cc1cccc(C(=O)[O-])c1[N+](=O)[O-]	mol10571	Cc1cccc(C(=O)O)c1[N+](=O)[O-]
2.68	Datawarrior	0	-1	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1	Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol10574	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1
2.6800001	OCHEM	0	-1	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1	Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol10574	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1
2.6800000667572	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1	Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol10574	Cc1ccc(C(=O)O)c([N+](=O)[O-])c1
2.55	Datawarrior	0	-1	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1	Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1	mol10573	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
2.54999995231628	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1	Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1	mol10573	Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
3.17	Datawarrior	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
3.1700001	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
3.23	OCHEM	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
3.23000001907349	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
3.11999988555908	QSARToolbox	0	-1	Cc1ccc([N+](=O)[O-])cc1C(=O)O	Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10569	Cc1ccc([N+](=O)[O-])cc1C(=O)O
2.91	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.9100001	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.95	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.95000004768372	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.86999988555908	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1C(=O)O	Cc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol1919	Cc1cc([N+](=O)[O-])ccc1C(=O)O
2.13	Datawarrior	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
1.87	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.1300001	OCHEM	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.4	OCHEM	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.21000003814697	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.40000009536743	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
1.79999995231628	QSARToolbox	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
2.21	AttenGpKa training set	0	-1	Cc1cccc([N+](=O)[O-])c1C(=O)O	Cc1cccc([N+](=O)[O-])c1C(=O)[O-]	mol10570	Cc1cccc([N+](=O)[O-])c1C(=O)O
3.62	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol10575	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.6199999	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol10575	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.61999988555908	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol10575	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.65	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
3.6500001	OCHEM	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
3.65000009536743	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
3.58	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	mol10572	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
2.98	Datawarrior	0	-1	Cc1c(C(=O)O)cccc1[N+](=O)[O-]	Cc1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol10568	Cc1c(C(=O)O)cccc1[N+](=O)[O-]
2.98000001907349	QSARToolbox	0	-1	Cc1c(C(=O)O)cccc1[N+](=O)[O-]	Cc1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol10568	Cc1c(C(=O)O)cccc1[N+](=O)[O-]
3.14	Datawarrior	0	-1	NS(=O)(=O)c1ccccc1C(=O)O,[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
3.1400001	OCHEM	0	-1	NS(=O)(=O)c1ccccc1C(=O)O,[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
10.68	AttenGpKa training set	-1	-2	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	[NH-]S(=O)(=O)c1ccccc1C(=O)[O-]	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
2.91	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1C(=O)O,[NH3+]S(=O)(=O)c1ccccc1C(=O)[O-]	NS(=O)(=O)c1ccccc1C(=O)[O-],[NH-]S(=O)(=O)c1ccccc1C(=O)O	mol13911	NS(=O)(=O)c1ccccc1C(=O)O
2.02	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.2	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.01999998092651	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.04	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
3.33	Datawarrior	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.29	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.3299999	OCHEM	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.33999991416931	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.32	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1	mol13912	O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
3.37	Datawarrior	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
3.3699999	OCHEM	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
3.54	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)c([N+](=O)[O-])c1	O=C([O-])c1ccc(F)c([N+](=O)[O-])c1	mol13913	O=C(O)c1ccc(F)c([N+](=O)[O-])c1
3.24	Datawarrior	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
3.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
3.38	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
1.96	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
2.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
1.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
1.975	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1Cl	O=C([O-])c1ccc([N+](=O)[O-])cc1Cl	mol1893	O=C(O)c1ccc([N+](=O)[O-])cc1Cl
2.73	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1F	O=C([O-])c1cc([N+](=O)[O-])ccc1F	mol13915	O=C(O)c1cc([N+](=O)[O-])ccc1F
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1F	O=C([O-])c1cc([N+](=O)[O-])ccc1F	mol13915	O=C(O)c1cc([N+](=O)[O-])ccc1F
2.17	Datawarrior	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
3.13	OCHEM	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
2.1700001	OCHEM	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1	O=C([O-])c1cc(Cl)cc([N+](=O)[O-])c1	mol13916	O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1
10.71	Datawarrior	0	-1	COc1ccc([Se]O)c([N+](=O)[O-])c1	COc1ccc([Se][O-])c([N+](=O)[O-])c1	mol13917	COc1ccc([Se]O)c([N+](=O)[O-])c1
1.41	Datawarrior	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
1.34	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
1.3400000333786	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
1.48000001907349	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]	O=C([O-])c1c(Cl)cccc1[N+](=O)[O-]	mol1029	O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
1.37	Datawarrior	0	-1	O=C(O)c1c(Br)cccc1[N+](=O)[O-]	O=C([O-])c1c(Br)cccc1[N+](=O)[O-]	mol1045	O=C(O)c1c(Br)cccc1[N+](=O)[O-]
1.37000000476837	QSARToolbox	0	-1	O=C(O)c1c(Br)cccc1[N+](=O)[O-]	O=C([O-])c1c(Br)cccc1[N+](=O)[O-]	mol1045	O=C(O)c1c(Br)cccc1[N+](=O)[O-]
7.17	Datawarrior	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.1700001	OCHEM	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.15000009536743	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.17999982833862	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.05000019073486	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.19999980926514	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
7.175	AttenGpKa training set	0	-1	O=S(=O)([O-])CCC[NH+]1CCOCC1,O=S(=O)(O)CCCN1CCOCC1	O=S(=O)([O-])CCCN1CCOCC1	mol13918	O=S(=O)(O)CCCN1CCOCC1
5.02	Datawarrior	1	0	COCC[NH2+]c1ccc(OC)cc1	COCCNc1ccc(OC)cc1	mol13919	COCCNc1ccc(OC)cc1
5.01999998092651	QSARToolbox	1	0	COCC[NH2+]c1ccc(OC)cc1	COCCNc1ccc(OC)cc1	mol13919	COCCNc1ccc(OC)cc1
9.87	Datawarrior	1	0	COc1ccc(CC[NH3+])cc1OC	COc1ccc(CCN)cc1OC	mol13920	COc1ccc(CCN)cc1OC
9.8699999	OCHEM	1	0	COc1ccc(CC[NH3+])cc1OC	COc1ccc(CCN)cc1OC	mol13920	COc1ccc(CCN)cc1OC
9.89	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1OC	COc1ccc(CCN)cc1OC	mol13920	COc1ccc(CCN)cc1OC
7.77	Datawarrior	0	-1	CC[NH2+]CC(=O)c1ccc([O-])cc1,CCNCC(=O)c1ccc(O)cc1	CCNCC(=O)c1ccc([O-])cc1	mol13921	CCNCC(=O)c1ccc(O)cc1
2.24	Datawarrior	0	-1	N#C[C@@H](Cc1ccccc1)C(=O)O	N#C[C@@H](Cc1ccccc1)C(=O)[O-]	mol13922	N#CC(Cc1ccccc1)C(=O)O
2.24000000953674	QSARToolbox	0	-1	N#C[C@@H](Cc1ccccc1)C(=O)O	N#C[C@@H](Cc1ccccc1)C(=O)[O-]	mol13922	N#CC(Cc1ccccc1)C(=O)O
8.2	Datawarrior	0	-1	CC(=NO)c1cc(C)c(C)cc1O,CC(=[NH+]O)c1cc(C)c(C)cc1[O-]	CC(=NO)c1cc(C)c(C)cc1[O-],CC(=N[O-])c1cc(C)c(C)cc1O	mol13923	CC(=NO)c1cc(C)c(C)cc1O
8.1999998	OCHEM	0	-1	CC(=NO)c1cc(C)c(C)cc1O,CC(=[NH+]O)c1cc(C)c(C)cc1[O-]	CC(=NO)c1cc(C)c(C)cc1[O-],CC(=N[O-])c1cc(C)c(C)cc1O	mol13923	CC(=NO)c1cc(C)c(C)cc1O
8.19999980926514	QSARToolbox	0	-1	CC(=NO)c1cc(C)c(C)cc1O,CC(=[NH+]O)c1cc(C)c(C)cc1[O-]	CC(=NO)c1cc(C)c(C)cc1[O-],CC(=N[O-])c1cc(C)c(C)cc1O	mol13923	CC(=NO)c1cc(C)c(C)cc1O
8.34	Datawarrior	0	-1	CCC1=CC(=O)C=C(CC)C1=NO	CCC1=CC(=O)C=C(CC)C1=N[O-]	mol13924	CCC1=CC(=O)C=C(CC)C1=NO
8.3400002	OCHEM	0	-1	CCC1=CC(=O)C=C(CC)C1=NO	CCC1=CC(=O)C=C(CC)C1=N[O-]	mol13924	CCC1=CC(=O)C=C(CC)C1=NO
8.34000015258789	QSARToolbox	0	-1	CCC1=CC(=O)C=C(CC)C1=NO	CCC1=CC(=O)C=C(CC)C1=N[O-]	mol13924	CCC1=CC(=O)C=C(CC)C1=NO
11.35	Datawarrior	0	-1	COc1ccccc1/C=C/C=N\O	COc1ccccc1/C=C/C=N\[O-]	mol13925	COc1ccccc1/C=C/C=N\O
10.79	Datawarrior	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol13926	COc1ccccc1/C=C/C=N/O
10.8	AttenGpKa training set	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol13926	COc1ccccc1/C=C/C=N/O
3.44	Datawarrior	0	-1	N#CC[C@@H](C(=O)O)c1ccccc1	N#CC[C@@H](C(=O)[O-])c1ccccc1	mol13927	N#CCC(C(=O)O)c1ccccc1
3.4400001	OCHEM	0	-1	N#CC[C@@H](C(=O)O)c1ccccc1	N#CC[C@@H](C(=O)[O-])c1ccccc1	mol13927	N#CCC(C(=O)O)c1ccccc1
3.44000005722046	QSARToolbox	0	-1	N#CC[C@@H](C(=O)O)c1ccccc1	N#CC[C@@H](C(=O)[O-])c1ccccc1	mol13927	N#CCC(C(=O)O)c1ccccc1
3.07	Datawarrior	0	-1	N#CC(=CC(=O)O)c1ccccc1	N#CC(=CC(=O)[O-])c1ccccc1	mol13928	N#CC(=CC(=O)O)c1ccccc1
3.0699999	OCHEM	0	-1	N#CC(=CC(=O)O)c1ccccc1	N#CC(=CC(=O)[O-])c1ccccc1	mol13928	N#CC(=CC(=O)O)c1ccccc1
3.79	Datawarrior	0	-1	N#C[C@H](CC(=O)O)c1ccccc1	N#C[C@H](CC(=O)[O-])c1ccccc1	mol13929	N#CC(CC(=O)O)c1ccccc1
3.78999996185303	QSARToolbox	0	-1	N#C[C@H](CC(=O)O)c1ccccc1	N#C[C@H](CC(=O)[O-])c1ccccc1	mol13929	N#CC(CC(=O)O)c1ccccc1
3.7	Datawarrior	1	0	COCC[NH2+]c1cccc(OC)c1	COCCNc1cccc(OC)c1	mol13930	COCCNc1cccc(OC)c1
3.70000004768372	QSARToolbox	1	0	COCC[NH2+]c1cccc(OC)c1	COCCNc1cccc(OC)c1	mol13930	COCCNc1cccc(OC)c1
6.58	Datawarrior	0	-1	CCc1c[nH+]c(C(=O)[O-])cc1CC,CCc1cnc(C(=O)O)cc1CC	CCc1cnc(C(=O)[O-])cc1CC	mol13931	CCc1cnc(C(=O)O)cc1CC
6.5799999	OCHEM	0	-1	CCc1c[nH+]c(C(=O)[O-])cc1CC,CCc1cnc(C(=O)O)cc1CC	CCc1cnc(C(=O)[O-])cc1CC	mol13931	CCc1cnc(C(=O)O)cc1CC
5.7	Datawarrior	0	-1	CCCCc1ccc(C(=O)O)nc1,CCCCc1ccc(C(=O)[O-])[nH+]c1	CCCCc1ccc(C(=O)[O-])nc1	mol13932	CCCCc1ccc(C(=O)O)nc1
5.6999998	OCHEM	0	-1	CCCCc1ccc(C(=O)O)nc1,CCCCc1ccc(C(=O)[O-])[nH+]c1	CCCCc1ccc(C(=O)[O-])nc1	mol13932	CCCCc1ccc(C(=O)O)nc1
4.11	Datawarrior	1	0	C[N+]1(CCCC(=O)O)CCCCC1	C[N+]1(CCCC(=O)[O-])CCCCC1	mol13933	C[N+]1(CCCC(=O)O)CCCCC1
4.1100001	OCHEM	1	0	C[N+]1(CCCC(=O)O)CCCCC1	C[N+]1(CCCC(=O)[O-])CCCCC1	mol13933	C[N+]1(CCCC(=O)O)CCCCC1
8.1	Datawarrior	1	0	C[N+](C)(C)Cc1cccc(O)c1O	C[N+](C)(C)Cc1cccc([O-])c1O,C[N+](C)(C)Cc1cccc(O)c1[O-]	mol13934	C[N+](C)(C)Cc1cccc(O)c1O
8.1000004	OCHEM	1	0	C[N+](C)(C)Cc1cccc(O)c1O	C[N+](C)(C)Cc1cccc([O-])c1O,C[N+](C)(C)Cc1cccc(O)c1[O-]	mol13934	C[N+](C)(C)Cc1cccc(O)c1O
8.10000038146973	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(O)c1O	C[N+](C)(C)Cc1cccc([O-])c1O,C[N+](C)(C)Cc1cccc(O)c1[O-]	mol13934	C[N+](C)(C)Cc1cccc(O)c1O
6.1	Datawarrior	0	-1	C=CCC1(CC=C)SC(=O)NC1=O	C=CCC1(CC=C)SC(=O)[N-]C1=O	mol13935	C=CCC1(CC=C)SC(=O)NC1=O
6.0999999	OCHEM	0	-1	C=CCC1(CC=C)SC(=O)NC1=O	C=CCC1(CC=C)SC(=O)[N-]C1=O	mol13935	C=CCC1(CC=C)SC(=O)NC1=O
6.09999990463257	QSARToolbox	0	-1	C=CCC1(CC=C)SC(=O)NC1=O	C=CCC1(CC=C)SC(=O)[N-]C1=O	mol13935	C=CCC1(CC=C)SC(=O)NC1=O
6.37	Datawarrior	0	-1	CCCC1(CCC)SC(=O)NC1=O	CCCC1(CCC)SC(=O)[N-]C1=O	mol13936	CCCC1(CCC)SC(=O)NC1=O
6.3699999	OCHEM	0	-1	CCCC1(CCC)SC(=O)NC1=O	CCCC1(CCC)SC(=O)[N-]C1=O	mol13936	CCCC1(CCC)SC(=O)NC1=O
6.36999988555908	QSARToolbox	0	-1	CCCC1(CCC)SC(=O)NC1=O	CCCC1(CCC)SC(=O)[N-]C1=O	mol13936	CCCC1(CCC)SC(=O)NC1=O
10.95	Datawarrior	0	-1	COC(=O)c1ccc(NC=S)cc1	COC(=O)c1ccc([N-]C=S)cc1	mol13937	COC(=O)c1ccc(NC=S)cc1
10.9499998092651	QSARToolbox	0	-1	COC(=O)c1ccc(NC=S)cc1	COC(=O)c1ccc([N-]C=S)cc1	mol13937	COC(=O)c1ccc(NC=S)cc1
10.81	Datawarrior	0	-1	COC(=O)c1cccc(NC=S)c1	COC(=O)c1cccc([N-]C=S)c1	mol13938	COC(=O)c1cccc(NC=S)c1
10.8100004196167	QSARToolbox	0	-1	COC(=O)c1cccc(NC=S)c1	COC(=O)c1cccc([N-]C=S)c1	mol13938	COC(=O)c1cccc(NC=S)c1
8.51	Datawarrior	1	0	CCc1ccc(O)c(C[NH+](C)C)c1	CCc1ccc([O-])c(C[NH+](C)C)c1,CCc1ccc(O)c(CN(C)C)c1	mol13939	CCc1ccc(O)c(CN(C)C)c1
8.5100002	OCHEM	1	0	CCc1ccc(O)c(C[NH+](C)C)c1	CCc1ccc([O-])c(C[NH+](C)C)c1,CCc1ccc(O)c(CN(C)C)c1	mol13939	CCc1ccc(O)c(CN(C)C)c1
10.82	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.81	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.8100004	OCHEM	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
11.1999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.36999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.3999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
11.2700004577637	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.4200000762939	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.37	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
9.19	Datawarrior	1	0	COCc1ccccc1C[NH+](C)C	COCc1ccccc1CN(C)C	mol13941	COCc1ccccc1CN(C)C
9.1899996	OCHEM	1	0	COCc1ccccc1C[NH+](C)C	COCc1ccccc1CN(C)C	mol13941	COCc1ccccc1CN(C)C
9.22	Datawarrior	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol13942	C[C@@H]([C@H](O)c1ccccc1)N(C)C
9.22000026702881	QSARToolbox	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol13942	C[C@@H]([C@H](O)c1ccccc1)N(C)C
10.02	Datawarrior	1	0	C[C@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@H]([C@H](O)c1ccccc1)N(C)C	mol13943	C[C@H]([C@H](O)c1ccccc1)N(C)C
4.6	Datawarrior	1	0	COCCCC[NH2+]c1ccccc1	COCCCCNc1ccccc1	mol13944	COCCCCNc1ccccc1
4.5999999	OCHEM	1	0	COCCCC[NH2+]c1ccccc1	COCCCCNc1ccccc1	mol13944	COCCCCNc1ccccc1
4.59999990463257	QSARToolbox	1	0	COCCCC[NH2+]c1ccccc1	COCCCCNc1ccccc1	mol13944	COCCCCNc1ccccc1
4.24	Datawarrior	1	0	CCOCC[NH2+]c1cccc(C)c1	CCOCCNc1cccc(C)c1	mol13945	CCOCCNc1cccc(C)c1
4.2399998	OCHEM	1	0	CCOCC[NH2+]c1cccc(C)c1	CCOCCNc1cccc(C)c1	mol13945	CCOCCNc1cccc(C)c1
4.23999977111816	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(C)c1	CCOCCNc1cccc(C)c1	mol13945	CCOCCNc1cccc(C)c1
4.6	Datawarrior	1	0	CCOCC[NH2+]c1ccc(C)cc1	CCOCCNc1ccc(C)cc1	mol13946	CCOCCNc1ccc(C)cc1
4.5999999	OCHEM	1	0	CCOCC[NH2+]c1ccc(C)cc1	CCOCCNc1ccc(C)cc1	mol13946	CCOCCNc1ccc(C)cc1
4.59999990463257	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(C)cc1	CCOCCNc1ccc(C)cc1	mol13946	CCOCCNc1ccc(C)cc1
4.8	Datawarrior	1	0	CCOCC[NH+](C)c1ccccc1	CCOCCN(C)c1ccccc1	mol13947	CCOCCN(C)c1ccccc1
4.8000002	OCHEM	1	0	CCOCC[NH+](C)c1ccccc1	CCOCCN(C)c1ccccc1	mol13947	CCOCCN(C)c1ccccc1
4.80000019073486	QSARToolbox	1	0	CCOCC[NH+](C)c1ccccc1	CCOCCN(C)c1ccccc1	mol13947	CCOCCN(C)c1ccccc1
6.09	Datawarrior	1	0	CCCCOC(=[NH2+])c1ccccc1	CCCCOC(=N)c1ccccc1	mol13948	CCCCOC(=N)c1ccccc1
6.0900002	OCHEM	1	0	CCCCOC(=[NH2+])c1ccccc1	CCCCOC(=N)c1ccccc1	mol13948	CCCCOC(=N)c1ccccc1
7.90999984741211	QSARToolbox	1	0	CCCCOC(=[NH2+])c1ccccc1	CCCCOC(=N)c1ccccc1	mol13948	CCCCOC(=N)c1ccccc1
10.0	Datawarrior	1	0	CC(C)[NH+]1C[Si](C)(C)O[Si](C)(C)C1	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1	mol13949	CC(C)N1C[Si](C)(C)O[Si](C)(C)C1
9.24	Datawarrior	1	0	CC(C)(C)[NH+]1CC(O[Si](C)(C)C)C1	CC(C)(C)N1CC(O[Si](C)(C)C)C1	mol13950	CC(C)(C)N1CC(O[Si](C)(C)C)C1
9.2399998	OCHEM	1	0	CC(C)(C)[NH+]1CC(O[Si](C)(C)C)C1	CC(C)(C)N1CC(O[Si](C)(C)C)C1	mol13950	CC(C)(C)N1CC(O[Si](C)(C)C)C1
9.23999977111816	QSARToolbox	1	0	CC(C)(C)[NH+]1CC(O[Si](C)(C)C)C1	CC(C)(C)N1CC(O[Si](C)(C)C)C1	mol13950	CC(C)(C)N1CC(O[Si](C)(C)C)C1
7.5	Datawarrior	0	-1	CC(=O)CC(=S)Nc1ccccc1	[CH2-]C(=O)CC(=S)Nc1ccccc1,CC(=O)[CH-]C(=S)Nc1ccccc1,CC(=O)CC(=S)[N-]c1ccccc1	mol13951	CC(=O)CC(=S)Nc1ccccc1
8.57999992370606	QSARToolbox	0	-1	CC(=O)CC(=S)Nc1ccccc1	[CH2-]C(=O)CC(=S)Nc1ccccc1,CC(=O)[CH-]C(=S)Nc1ccccc1,CC(=O)CC(=S)[N-]c1ccccc1	mol13951	CC(=O)CC(=S)Nc1ccccc1
3.28	Datawarrior	1	0	CCOCC[NH2+]c1ccc(Cl)cc1	CCOCCNc1ccc(Cl)cc1	mol13952	CCOCCNc1ccc(Cl)cc1
3.27999997138977	QSARToolbox	1	0	CCOCC[NH2+]c1ccc(Cl)cc1	CCOCCNc1ccc(Cl)cc1	mol13952	CCOCCNc1ccc(Cl)cc1
2.23	Datawarrior	0	-1	CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)O	CC(=O)N1CS(=O)(=O)C[C@@H]1C(=O)[O-]	mol13953	CC(=O)N1CS(=O)(=O)CC1C(=O)O
7.51	Datawarrior	0	-1	COC(=O)/C=C(\O)c1ccncc1,COC(=O)/C=C(\[O-])c1cc[nH+]cc1	COC(=O)/C=C(\[O-])c1ccncc1	mol13956	COC(=O)/C=C(\O)c1ccncc1
8.24	Datawarrior	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
8.2399998	OCHEM	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
8.23999977111816	QSARToolbox	0	-1	COC(=O)CC(=O)c1ccncc1	COC(=O)[CH-]C(=O)c1ccncc1	mol13957	COC(=O)CC(=O)c1ccncc1
4.06	Datawarrior	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
4.0599999	OCHEM	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
4.05999994277954	QSARToolbox	0	-1	NC(=O)Cc1ccc(C(=O)O)cc1	NC(=O)Cc1ccc(C(=O)[O-])cc1	mol13958	NC(=O)Cc1ccc(C(=O)O)cc1
8.26	Datawarrior	1	0	C[NH+](C)Cc1ccc(O)c(O)c1O	C[NH+](C)Cc1ccc(O)c(O)c1[O-],C[NH+](C)Cc1ccc([O-])c(O)c1O,C[NH+](C)Cc1ccc(O)c([O-])c1O,CN(C)Cc1ccc(O)c(O)c1O	mol13959	CN(C)Cc1ccc(O)c(O)c1O
8.2600002	OCHEM	1	0	C[NH+](C)Cc1ccc(O)c(O)c1O	C[NH+](C)Cc1ccc(O)c(O)c1[O-],C[NH+](C)Cc1ccc([O-])c(O)c1O,C[NH+](C)Cc1ccc(O)c([O-])c1O,CN(C)Cc1ccc(O)c(O)c1O	mol13959	CN(C)Cc1ccc(O)c(O)c1O
8.26000022888184	QSARToolbox	1	0	C[NH+](C)Cc1ccc(O)c(O)c1O	C[NH+](C)Cc1ccc(O)c(O)c1[O-],C[NH+](C)Cc1ccc([O-])c(O)c1O,C[NH+](C)Cc1ccc(O)c([O-])c1O,CN(C)Cc1ccc(O)c(O)c1O	mol13959	CN(C)Cc1ccc(O)c(O)c1O
8.98	Datawarrior	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
8.9799995	OCHEM	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
8.97999954223633	QSARToolbox	0	-1	COC(=O)CC(=O)c1cccnc1	COC(=O)[CH-]C(=O)c1cccnc1	mol13960	COC(=O)CC(=O)c1cccnc1
4.75	Datawarrior	1	0	COc1c(C)[nH+]cc(CO)c1C=O	COc1c(C)ncc(CO)c1C=O	mol13961	COc1c(C)ncc(CO)c1C=O
8.87	Datawarrior	0	-1	COC(=O)C(=NO)c1ccccc1	COC(=O)C(=N[O-])c1ccccc1	mol13962	COC(=O)C(=NO)c1ccccc1
8.8699999	OCHEM	0	-1	COC(=O)C(=NO)c1ccccc1	COC(=O)C(=N[O-])c1ccccc1	mol13962	COC(=O)C(=NO)c1ccccc1
10.85	Datawarrior	0	-1	COc1ccc(/C=N/O)cc1OC	COc1ccc(/C=N/[O-])cc1OC	mol13963	COc1ccc(/C=N/O)cc1OC
10.8500003814697	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1OC	COc1ccc(/C=N/[O-])cc1OC	mol13963	COc1ccc(/C=N/O)cc1OC
8.98	Datawarrior	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
8.9799995	OCHEM	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
8.86	Hunt	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
8.97999954223633	QSARToolbox	0	-1	Cc1cc(C)c([N+](=O)[O-])c(C)c1O	Cc1cc(C)c([N+](=O)[O-])c(C)c1[O-]	mol1437	Cc1cc(C)c([N+](=O)[O-])c(C)c1O
2.72	Datawarrior	1	0	[NH3+][C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)O,N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O	N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
8.18	Datawarrior	0	-1	N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[n-]c1I)C(=O)O	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
9.76	Datawarrior	-1	-2	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[n-]c1I)C(=O)O	N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
8.1800003	OCHEM	0	-1	N[C@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[nH]c1I)C(=O)O,[NH3+][C@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[n-]c1I)C(=O)O	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
9.7600002	OCHEM	-1	-2	N[C@H](Cc1nc(I)[nH]c1I)C(=O)[O-],N[C@H](Cc1nc(I)[n-]c1I)C(=O)O	N[C@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol13964	NC(Cc1nc(I)[nH]c1I)C(=O)O
10.75	Datawarrior	0	-1	NC(=S)Nc1ccc([N+](=O)[O-])cc1	NC(=S)[N-]c1ccc([N+](=O)[O-])cc1,[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1	mol13965	NC(=S)Nc1ccc([N+](=O)[O-])cc1
10.8000001907349	QSARToolbox	0	-1	NC(=S)Nc1ccc([N+](=O)[O-])cc1	NC(=S)[N-]c1ccc([N+](=O)[O-])cc1,[NH-]C(=S)Nc1ccc([N+](=O)[O-])cc1	mol13965	NC(=S)Nc1ccc([N+](=O)[O-])cc1
11.1	Datawarrior	0	-1	NC(=S)Nc1cccc([N+](=O)[O-])c1	NC(=S)[N-]c1cccc([N+](=O)[O-])c1,[NH-]C(=S)Nc1cccc([N+](=O)[O-])c1	mol13966	NC(=S)Nc1cccc([N+](=O)[O-])c1
11.1000003814697	QSARToolbox	0	-1	NC(=S)Nc1cccc([N+](=O)[O-])c1	NC(=S)[N-]c1cccc([N+](=O)[O-])c1,[NH-]C(=S)Nc1cccc([N+](=O)[O-])c1	mol13966	NC(=S)Nc1cccc([N+](=O)[O-])c1
14.0	Datawarrior	0	-1	NC(=O)Nc1ccc([N+](=O)[O-])cc1	[NH-]C(=O)Nc1ccc([N+](=O)[O-])cc1,NC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol13967	NC(=O)Nc1ccc([N+](=O)[O-])cc1
4.95	Datawarrior	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
4.9499998	OCHEM	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
4.90000009536743	QSARToolbox	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
5.0	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	O=C([O-])[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol13968	O=C(O)C12CC3CC(CC(C3)C1)C2
8.64	Datawarrior	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
8.6400003	OCHEM	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
8.64000034332275	QSARToolbox	0	-1	Oc1cccc2c1-c1ccccc1-2	[O-]c1cccc2c1-c1ccccc1-2	mol13969	Oc1cccc2c1-c1ccccc1-2
9.33	Datawarrior	1	0	CC(C)(C)[NH+]1N[C@@H]2CC[C@H]1C21CC1,CC(C)(C)N1[NH2+][C@@H]2CC[C@H]1C21CC1	CC(C)(C)N1N[C@@H]2CC[C@H]1C21CC1	mol13971	CC(C)(C)N1NC2CCC1C21CC1
9.3299999	OCHEM	1	0	CC(C)(C)[NH+]1N[C@@H]2CC[C@H]1C21CC1,CC(C)(C)N1[NH2+][C@@H]2CC[C@H]1C21CC1	CC(C)(C)N1N[C@@H]2CC[C@H]1C21CC1	mol13971	CC(C)(C)N1NC2CCC1C21CC1
8.4	Datawarrior	1	0	c1ccc2c3c([nH]c2c1)C[NH2+]CC3	c1ccc2c3c([nH]c2c1)CNCC3	mol13972	c1ccc2c3c([nH]c2c1)CNCC3
8.3999996	OCHEM	1	0	c1ccc2c3c([nH]c2c1)C[NH2+]CC3	c1ccc2c3c([nH]c2c1)CNCC3	mol13972	c1ccc2c3c([nH]c2c1)CNCC3
10.7	Datawarrior	1	0	C[C@]12C[NH+]3C[C@](C)(C1)C[C@@](C)(C3)C2	C[C@]12CN3C[C@](C)(C1)C[C@@](C)(C3)C2	mol13973	CC12CN3CC(C)(C1)CC(C)(C3)C2
10.6999998092651	QSARToolbox	1	0	C[C@]12C[NH+]3C[C@](C)(C1)C[C@@](C)(C3)C2	C[C@]12CN3C[C@](C)(C1)C[C@@](C)(C3)C2	mol13973	CC12CN3CC(C)(C1)CC(C)(C3)C2
10.03	Datawarrior	1	0	c1coc([C@H]2C[NH+]3CCC2CC3)c1	c1coc([C@H]2CN3CCC2CC3)c1	mol13975	c1coc(C2CN3CCC2CC3)c1
10.0299997329712	QSARToolbox	1	0	c1coc([C@H]2C[NH+]3CCC2CC3)c1	c1coc([C@H]2CN3CCC2CC3)c1	mol13975	c1coc(C2CN3CCC2CC3)c1
5.01	Datawarrior	1	0	C1O[C@H]1C[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C1O[C@H]1CN(C[C@@H]1CO1)C[C@@H]1CO1	mol13976	C1OC1CN(CC1CO1)CC1CO1
5.0100002	OCHEM	1	0	C1O[C@H]1C[NH+](C[C@@H]1CO1)C[C@@H]1CO1	C1O[C@H]1CN(C[C@@H]1CO1)C[C@@H]1CO1	mol13976	C1OC1CN(CC1CO1)CC1CO1
2.01	Datawarrior	0	-1	O=c1c(O)c1-c1ccccc1	O=c1c([O-])c1-c1ccccc1	mol13977	O=c1c(O)c1-c1ccccc1
5.75	Datawarrior	0	-1	O=C1Cc2c1ccc(O)c2Br	O=C1Cc2c1ccc([O-])c2Br	mol13978	O=C1Cc2c1ccc(O)c2Br
10.33	Datawarrior	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.48	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.44	OCHEM	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.5	QSARToolbox	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.4799995422363	QSARToolbox	0	-1	Oc1ccc2c(c1)CCCC2	[O-]c1ccc2c(c1)CCCC2	mol1380	Oc1ccc2c(c1)CCCC2
10.46	Datawarrior	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
10.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
10.285	OCHEM	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
10.3000001907349	QSARToolbox	0	-1	Oc1cccc2c1CCCC2	[O-]c1cccc2c1CCCC2	mol2463	Oc1cccc2c1CCCC2
4.53	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.03	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.2800002	OCHEM	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.03000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.53000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.83	AttenGpKa training set	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
-2.32	AttenGpKa training set	1	0	c1ccc(-c2nn[nH][nH+]2)cc1,c1ccc(-c2n[nH][nH+]n2)cc1,c1ccc(-c2n[nH]n[nH+]2)cc1	c1ccc(-c2nn[nH]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
-3.41	Datawarrior	2	1	c1ccc(-n2c[nH+][nH+]n2)cc1,c1ccc(-n2c[nH+]n[nH+]2)cc1,c1ccc(-n2cn[nH+][nH+]2)cc1	c1ccc(-n2cn[nH+]n2)cc1,c1ccc(-n2c[nH+]nn2)cc1,c1ccc(-n2cnn[nH+]2)cc1	mol13981	c1ccc(-n2cnnn2)cc1
-3.4100001	OCHEM	2	1	c1ccc(-n2c[nH+][nH+]n2)cc1,c1ccc(-n2c[nH+]n[nH+]2)cc1,c1ccc(-n2cn[nH+][nH+]2)cc1	c1ccc(-n2cn[nH+]n2)cc1,c1ccc(-n2c[nH+]nn2)cc1,c1ccc(-n2cnn[nH+]2)cc1	mol13981	c1ccc(-n2cnnn2)cc1
6.16	Datawarrior	1	0	Cc1cc(-c2[nH]cc[nH+]2)n[nH]1,Cc1cc(-c2ncc[nH]2)[nH+][nH]1	Cc1cc(-c2ncc[nH]2)n[nH]1	mol13982	Cc1cc(-c2ncc[nH]2)n[nH]1
1.5	Datawarrior	2	1	Cc1cc(-c2[nH]cc[nH+]2)[nH+][nH]1	Cc1cc(-c2[nH]cc[nH+]2)n[nH]1,Cc1cc(-c2ncc[nH]2)[nH+][nH]1	mol13982	Cc1cc(-c2ncc[nH]2)n[nH]1
6.1599998	OCHEM	1	0	Cc1cc(-c2[nH]cc[nH+]2)n[nH]1,Cc1cc(-c2ncc[nH]2)[nH+][nH]1	Cc1cc(-c2ncc[nH]2)n[nH]1	mol13982	Cc1cc(-c2ncc[nH]2)n[nH]1
3.49	Datawarrior	1	0	Cc1cnc2cnc[nH+]c2n1,Cc1cnc2c[nH+]cnc2n1,Cc1c[nH+]c2cncnc2n1,Cc1cnc2cncnc2[nH+]1	Cc1cnc2cncnc2n1	mol4829	Cc1cnc2cncnc2n1
3.49000000953674	QSARToolbox	1	0	Cc1cnc2cnc[nH+]c2n1,Cc1cnc2c[nH+]cnc2n1,Cc1c[nH+]c2cncnc2n1,Cc1cnc2cncnc2[nH+]1	Cc1cnc2cncnc2n1	mol4829	Cc1cnc2cncnc2n1
4.87	Datawarrior	1	0	Cc1ncc2nccnc2[nH+]1,Cc1ncc2ncc[nH+]c2n1,Cc1nc2nccnc2c[nH+]1,Cc1ncc2[nH+]ccnc2n1	Cc1ncc2nccnc2n1	mol4827	Cc1ncc2nccnc2n1
4.8699999	OCHEM	1	0	Cc1ncc2nccnc2[nH+]1,Cc1ncc2ncc[nH+]c2n1,Cc1nc2nccnc2c[nH+]1,Cc1ncc2[nH+]ccnc2n1	Cc1ncc2nccnc2n1	mol4827	Cc1ncc2nccnc2n1
4.86999988555908	QSARToolbox	1	0	Cc1ncc2nccnc2[nH+]1,Cc1ncc2ncc[nH+]c2n1,Cc1nc2nccnc2c[nH+]1,Cc1ncc2[nH+]ccnc2n1	Cc1ncc2nccnc2n1	mol4827	Cc1ncc2nccnc2n1
7.27	Datawarrior	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.9	Datawarrior	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
5.07000017166138	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.6100001335144	QSARToolbox	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.65999984741211	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.95	AttenGpKa training set	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.31	AttenGpKa training set	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
5.02	Datawarrior	1	0	S=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	S=c1[nH]c(=S)c2[nH]cnc2[nH]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
9.97	Datawarrior	-2	-3	S=c1[n-]c2nc[n-]c2c(=S)[nH]1,S=c1[n-]c(=S)c2[n-]cnc2[nH]1,S=c1[n-]c(=S)c2[nH]cnc2[n-]1	S=c1[n-]c(=S)c2[n-]cnc2[n-]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
5.01999998092651	QSARToolbox	1	0	S=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	S=c1[nH]c(=S)c2[nH]cnc2[nH]1	mol13984	S=c1[nH]c(=S)c2[nH]cnc2[nH]1
6.52	Datawarrior	0	-1	S=c1ncc2nccnc2[nH]1	S=c1ncc2nccnc2[n-]1	mol9634	S=c1ncc2nccnc2[nH]1
6.51999998092651	QSARToolbox	0	-1	S=c1ncc2nccnc2[nH]1	S=c1ncc2nccnc2[n-]1	mol9634	S=c1ncc2nccnc2[nH]1
6.23	Datawarrior	0	-1	Sc1ncnc2ncncc12,[S-]c1ncnc2[nH+]cncc12,[S-]c1ncnc2nc[nH+]cc12,[S-]c1nc[nH+]c2ncncc12	[S-]c1ncnc2ncncc12	mol13985	Sc1ncnc2ncncc12
5.66	Datawarrior	0	-1	O=c1c2[nH]c[nH+]c2ncn1[O-],O=c1c2[nH]cnc2[nH+]cn1[O-],O=c1c2[nH]cnc2ncn1O	O=c1c2[nH]cnc2ncn1[O-],O=c1c2[n-]cnc2ncn1O	mol13986	O=c1c2[nH]cnc2ncn1O
10.1	Datawarrior	-1	-2	O=c1c2[nH]cnc2ncn1[O-],O=c1c2[n-]cnc2ncn1O	O=c1c2[n-]cnc2ncn1[O-]	mol13986	O=c1c2[nH]cnc2ncn1O
5.6599998	OCHEM	0	-1	O=c1c2[nH]c[nH+]c2ncn1[O-],O=c1c2[nH]cnc2[nH+]cn1[O-],O=c1c2[nH]cnc2ncn1O	O=c1c2[nH]cnc2ncn1[O-],O=c1c2[n-]cnc2ncn1O	mol13986	O=c1c2[nH]cnc2ncn1O
5.59	Datawarrior	0	-1	O=S1(=O)N=CNc2nc[nH]c21	O=S1(=O)N=CNc2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
11.0	Datawarrior	-1	-2	O=S1(=O)N=CNc2nc[n-]c21	O=S1(=O)N=C[N-]c2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
5.5900002	OCHEM	0	-1	O=S1(=O)N=CNc2nc[nH]c21	O=S1(=O)N=CNc2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
5.59000015258789	QSARToolbox	0	-1	O=S1(=O)N=CNc2nc[nH]c21	O=S1(=O)N=CNc2nc[n-]c21	mol13987	O=S1(=O)N=CNc2nc[nH]c21
11.1	Datawarrior	0	-1	CN1C(=O)NCc2[nH]cnc21	CN1C(=O)NCc2[n-]cnc21	mol13988	CN1C(=O)NCc2[nH]cnc21
11.1000003814697	QSARToolbox	0	-1	CN1C(=O)NCc2[nH]cnc21	CN1C(=O)NCc2[n-]cnc21	mol13988	CN1C(=O)NCc2[nH]cnc21
9.26	Datawarrior	0	-1	Cn1ncc2c(=O)[nH]cnc21	Cn1ncc2c(=O)[n-]cnc21	mol13989	Cn1ncc2c(=O)[nH]cnc21
9.2600002	OCHEM	0	-1	Cn1ncc2c(=O)[nH]cnc21	Cn1ncc2c(=O)[n-]cnc21	mol13989	Cn1ncc2c(=O)[nH]cnc21
2.0	Datawarrior	1	0	C[n+]1cnc2nc[nH]c2c1O,C[n+]1cnc2[nH+]c[nH]c2c1[O-],C[n+]1c[nH+]c2nc[nH]c2c1[O-]	C[n+]1cnc2nc[n-]c2c1O,C[n+]1cnc2nc[nH]c2c1[O-]	mol13990	C[n+]1cnc2nc[nH]c2c1O
6.2	Datawarrior	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
0.9	Datawarrior	2	1	O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1,[OH+]=c1[nH]c(=[SH+])c2[nH]cnc2[nH]1,[OH+]=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
11.4	Datawarrior	-1	-2	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[n-]c2c(=S)[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[n-]1,O=c1[n-]c(=S)c2[n-]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
6.1999998	OCHEM	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
0.89999998	OCHEM	2	1	O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1,[OH+]=c1[nH]c(=[SH+])c2[nH]cnc2[nH]1,[OH+]=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
6.5	AttenGpKa training set	0	-1	O=c1[nH]c(=S)c2[nH]cnc2[nH]1	O=c1[n-]c2nc[nH]c2c(=S)[nH]1,O=c1[nH]c(=S)c2[n-]cnc2[nH]1,O=c1[n-]c(=S)c2[nH]cnc2[nH]1	mol9485	O=c1[nH]c(=S)c2[nH]cnc2[nH]1
5.88	Datawarrior	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
10.27	Datawarrior	-1	-2	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	O=c1[n-]c(=S)[n-]c2nc[nH]c12,O=c1[n-]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[n-]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.8800001	OCHEM	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.88000011444092	QSARToolbox	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
5.9	AttenGpKa training set	0	-1	O=c1[nH]c(=S)[nH]c2nc[nH]c12	O=c1[n-]c(=S)[nH]c2nc[nH]c12,O=c1[nH]c(=S)[nH]c2nc[n-]c12,O=c1[nH]c(=S)[n-]c2nc[nH]c12	mol13991	O=c1[nH]c(=S)[nH]c2nc[nH]c12
9.6	Datawarrior	1	0	CN1C(=[NH2+])Cc2ccccc21	CN1C(=N)Cc2ccccc21	mol13992	CN1C(=N)Cc2ccccc21
9.6000004	OCHEM	1	0	CN1C(=[NH2+])Cc2ccccc21	CN1C(=N)Cc2ccccc21	mol13992	CN1C(=N)Cc2ccccc21
13.64	Datawarrior	0	-1	c1ccc(-c2cn[nH]c2)cc1	c1ccc(-c2cn[n-]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
13.6400003433228	QSARToolbox	0	-1	c1ccc(-c2cn[nH]c2)cc1	c1ccc(-c2cn[n-]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
1.64	AttenGpKa training set	1	0	c1ccc(-c2c[nH][nH+]c2)cc1	c1ccc(-c2cn[nH]c2)cc1	mol13993	c1ccc(-c2cn[nH]c2)cc1
9.12	Datawarrior	1	0	CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1C2,CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1C2	CC(C)(C)N1N[C@H]2CC[C@@H]1C2	mol13994	CC(C)(C)N1NC2CCC1C2
9.1199999	OCHEM	1	0	CC(C)(C)[NH+]1N[C@H]2CC[C@@H]1C2,CC(C)(C)N1[NH2+][C@H]2CC[C@@H]1C2	CC(C)(C)N1N[C@H]2CC[C@@H]1C2	mol13994	CC(C)(C)N1NC2CCC1C2
2.8	Datawarrior	1	0	N#Cc1ccc2c(c1)CC[NH2+]2	N#Cc1ccc2c(c1)CCN2	mol13995	N#Cc1ccc2c(c1)CCN2
-0.53	Datawarrior	2	1	c1cc([NH+]2CCCC2)cc[nH+]1	c1cc(N2CCCC2)cc[nH+]1,c1cc([NH+]2CCCC2)ccn1	mol13996	c1cc(N2CCCC2)ccn1
-0.52999997	OCHEM	2	1	c1cc([NH+]2CCCC2)cc[nH+]1	c1cc(N2CCCC2)cc[nH+]1,c1cc([NH+]2CCCC2)ccn1	mol13996	c1cc(N2CCCC2)ccn1
4.33	Datawarrior	1	0	Fc1cc2[nH+]c[nH]c2cc1Cl	Fc1cc2nc[nH]c2cc1Cl	mol13997	Fc1cc2nc[nH]c2cc1Cl
4.3299999	OCHEM	1	0	Fc1cc2[nH+]c[nH]c2cc1Cl	Fc1cc2nc[nH]c2cc1Cl	mol13997	Fc1cc2nc[nH]c2cc1Cl
4.32999992370606	QSARToolbox	1	0	Fc1cc2[nH+]c[nH]c2cc1Cl	Fc1cc2nc[nH]c2cc1Cl	mol13997	Fc1cc2nc[nH]c2cc1Cl
9.6	Datawarrior	0	-1	Oc1onc2c1CCNCC2,[O-]c1o[nH+]c2c1CCNCC2,[O-]c1onc2c1CC[NH2+]CC2	[O-]c1onc2c1CCNCC2	mol13998	Oc1onc2c1CCNCC2
3.3	Datawarrior	1	0	Oc1onc2c1CC[NH2+]CC2,Oc1o[nH+]c2c1CCNCC2,[O-]c1o[nH+]c2c1CC[NH2+]CC2	Oc1onc2c1CCNCC2,[O-]c1o[nH+]c2c1CCNCC2,[O-]c1onc2c1CC[NH2+]CC2	mol13998	Oc1onc2c1CCNCC2
9.6000004	OCHEM	0	-1	Oc1onc2c1CCNCC2,[O-]c1o[nH+]c2c1CCNCC2,[O-]c1onc2c1CC[NH2+]CC2	[O-]c1onc2c1CCNCC2	mol13998	Oc1onc2c1CCNCC2
9.74	Datawarrior	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.7399998	OCHEM	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.67000007629395	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.81999969482422	QSARToolbox	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.82	AttenGpKa training set	1	0	NC(=O)[C@H]1C[NH+]2CCC1CC2	NC(=O)[C@H]1CN2CCC1CC2	mol4477	NC(=O)C1CN2CCC1CC2
9.04	Datawarrior	1	0	NC(=O)[C@@H]1CC2CC[NH+]1CC2	NC(=O)[C@@H]1CC2CCN1CC2	mol13999	NC(=O)C1CC2CCN1CC2
9.03999996185303	QSARToolbox	1	0	NC(=O)[C@@H]1CC2CC[NH+]1CC2	NC(=O)[C@@H]1CC2CCN1CC2	mol13999	NC(=O)C1CC2CCN1CC2
7.32	Datawarrior	1	0	NC(=O)C1=C[NH+]2CCC1CC2	NC(=O)C1=CN2CCC1CC2	mol14000	NC(=O)C1=CN2CCC1CC2
7.3200002	OCHEM	1	0	NC(=O)C1=C[NH+]2CCC1CC2	NC(=O)C1=CN2CCC1CC2	mol14000	NC(=O)C1=CN2CCC1CC2
7.32000017166138	QSARToolbox	1	0	NC(=O)C1=C[NH+]2CCC1CC2	NC(=O)C1=CN2CCC1CC2	mol14000	NC(=O)C1=CN2CCC1CC2
9.85	Datawarrior	0	-1	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.1	Datawarrior	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
9.8500004	OCHEM	0	-1	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.0999999	OCHEM	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
6.09999990463257	QSARToolbox	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
9.85000038146973	QSARToolbox	0	-1	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	Cn1cnc2cc([O-])ccc21	mol14001	Cn1cnc2cc(O)ccc21
5.94	AttenGpKa training set	1	0	Cn1c[nH+]c2cc(O)ccc21	Cn1c[nH+]c2cc([O-])ccc21,Cn1cnc2cc(O)ccc21	mol14001	Cn1cnc2cc(O)ccc21
7.95	Datawarrior	0	-1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	[O-]c1ccc2cnncc2c1	mol14002	Oc1ccc2cnncc2c1
3.94	Datawarrior	1	0	[O-]c1ccc2c[nH+][nH+]cc2c1,Oc1ccc2c[nH+]ncc2c1,Oc1ccc2cn[nH+]cc2c1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	mol14002	Oc1ccc2cnncc2c1
7.9499998	OCHEM	0	-1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	[O-]c1ccc2cnncc2c1	mol14002	Oc1ccc2cnncc2c1
3.9400001	OCHEM	1	0	[O-]c1ccc2c[nH+][nH+]cc2c1,Oc1ccc2c[nH+]ncc2c1,Oc1ccc2cn[nH+]cc2c1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	mol14002	Oc1ccc2cnncc2c1
3.94000005722046	QSARToolbox	1	0	[O-]c1ccc2c[nH+][nH+]cc2c1,Oc1ccc2c[nH+]ncc2c1,Oc1ccc2cn[nH+]cc2c1	Oc1ccc2cnncc2c1,[O-]c1ccc2cn[nH+]cc2c1,[O-]c1ccc2c[nH+]ncc2c1	mol14002	Oc1ccc2cnncc2c1
3.75	Datawarrior	1	0	COc1[nH]c2ccccc2[nH+]1	COc1nc2ccccc2[nH]1	mol14003	COc1nc2ccccc2[nH]1
3.70000004768372	QSARToolbox	1	0	COc1[nH]c2ccccc2[nH+]1	COc1nc2ccccc2[nH]1	mol14003	COc1nc2ccccc2[nH]1
5.2	Datawarrior	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.1999998	OCHEM	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.17	Hunt	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.19999980926514	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
5.17000007629395	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)CCCC2	Nc1ccc2c(c1)CCCC2	mol1217	Nc1ccc2c(c1)CCCC2
4.5	Datawarrior	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
4.47	Hunt	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
4.46999979019165	QSARToolbox	1	0	[NH3+]c1cccc2c1CCCC2	Nc1cccc2c1CCCC2	mol1216	Nc1cccc2c1CCCC2
7.2	Datawarrior	1	0	c1ccc(C2=[NH+]CCC2)cc1	c1ccc(C2=NCCC2)cc1	mol14005	c1ccc(C2=NCCC2)cc1
7.1999998	OCHEM	1	0	c1ccc(C2=[NH+]CCC2)cc1	c1ccc(C2=NCCC2)cc1	mol14005	c1ccc(C2=NCCC2)cc1
7.19999980926514	QSARToolbox	1	0	c1ccc(C2=[NH+]CCC2)cc1	c1ccc(C2=NCCC2)cc1	mol14005	c1ccc(C2=NCCC2)cc1
6.05	Datawarrior	1	0	C1CCC(C2=[NH+]CCC2)CC1	C1CCC(C2=NCCC2)CC1	mol14006	C1CCC(C2=NCCC2)CC1
6.0500002	OCHEM	1	0	C1CCC(C2=[NH+]CCC2)CC1	C1CCC(C2=NCCC2)CC1	mol14006	C1CCC(C2=NCCC2)CC1
6.05000019073486	QSARToolbox	1	0	C1CCC(C2=[NH+]CCC2)CC1	C1CCC(C2=NCCC2)CC1	mol14006	C1CCC(C2=NCCC2)CC1
9.6	Datawarrior	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol3890	c1ccc(C2CCCN2)cc1
9.4	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol3890	c1ccc(C2CCCN2)cc1
9.6000004	OCHEM	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol3890	c1ccc(C2CCCN2)cc1
4.3	Datawarrior	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
4.3000002	OCHEM	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
3.27999997138977	QSARToolbox	1	0	c1ccc([NH+]2CCCC2)cc1	c1ccc(N2CCCC2)cc1	mol3889	c1ccc(N2CCCC2)cc1
10.7	Datawarrior	1	0	C1CCC([NH+]2CCCC2)CC1	C1CCC(N2CCCC2)CC1	mol3878	C1CCC(N2CCCC2)CC1
5.2	Datawarrior	1	0	c1ccc([C@H]2[NH2+]CCS2)cc1	c1ccc([C@H]2NCCS2)cc1	mol14007	c1ccc(C2NCCS2)cc1
5.1999998	OCHEM	1	0	c1ccc([C@H]2[NH2+]CCS2)cc1	c1ccc([C@H]2NCCS2)cc1	mol14007	c1ccc(C2NCCS2)cc1
5.19999980926514	QSARToolbox	1	0	c1ccc([C@H]2[NH2+]CCS2)cc1	c1ccc([C@H]2NCCS2)cc1	mol14007	c1ccc(C2NCCS2)cc1
10.24	Datawarrior	1	0	OC[C@@H]1CC[NH+]2CC[C@H](O)[C@H]12	OC[C@@H]1CCN2CC[C@H](O)[C@H]12	mol14008	OC[C@@H]1CCN2CC[C@H](O)[C@H]12
6.91	Datawarrior	1	0	CC[NH+](C[C@H]1CO1)C[C@H]1CO1	CCN(C[C@H]1CO1)C[C@H]1CO1	mol14009	CCN(CC1CO1)CC1CO1
6.9099998	OCHEM	1	0	CC[NH+](C[C@H]1CO1)C[C@H]1CO1	CCN(C[C@H]1CO1)C[C@H]1CO1	mol14009	CCN(CC1CO1)CC1CO1
11.9	Datawarrior	0	-1	O=C1Nc2ccccc2C1=O	O=C1[N-]c2ccccc2C1=O	mol14010	O=C1Nc2ccccc2C1=O
11.8999996185303	QSARToolbox	0	-1	O=C1Nc2ccccc2C1=O	O=C1[N-]c2ccccc2C1=O	mol14010	O=C1Nc2ccccc2C1=O
9.91	Datawarrior	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.9	OCHEM	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.9099998	OCHEM	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.89999961853027	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.81999969482422	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
10.0600004196167	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.78999996185303	QSARToolbox	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.386666667	AttenGpKa training set	0	-1	O=C1NC(=O)c2ccccc21	O=C1[N-]C(=O)c2ccccc21	mol14011	O=C1NC(=O)c2ccccc21
9.72	Datawarrior	0	-1	O=C1NC(=O)[C@@H]2CCCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCCC[C@H]12	mol14012	O=C1NC(=O)[C@@H]2CCCC[C@H]12
9.72000026702881	QSARToolbox	0	-1	O=C1NC(=O)[C@@H]2CCCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCCC[C@H]12	mol14012	O=C1NC(=O)[C@@H]2CCCC[C@H]12
4.93	Datawarrior	1	0	c1c[nH+]cc(-c2ccoc2)c1	c1cncc(-c2ccoc2)c1	mol14013	c1cncc(-c2ccoc2)c1
4.9299998	OCHEM	1	0	c1c[nH+]cc(-c2ccoc2)c1	c1cncc(-c2ccoc2)c1	mol14013	c1cncc(-c2ccoc2)c1
4.92999982833862	QSARToolbox	1	0	c1c[nH+]cc(-c2ccoc2)c1	c1cncc(-c2ccoc2)c1	mol14013	c1cncc(-c2ccoc2)c1
4.62	Datawarrior	1	0	c1c[nH+]cc(-c2ccco2)c1	c1cncc(-c2ccco2)c1	mol14014	c1cncc(-c2ccco2)c1
4.6199999	OCHEM	1	0	c1c[nH+]cc(-c2ccco2)c1	c1cncc(-c2ccco2)c1	mol14014	c1cncc(-c2ccco2)c1
4.61999988555908	QSARToolbox	1	0	c1c[nH+]cc(-c2ccco2)c1	c1cncc(-c2ccco2)c1	mol14014	c1cncc(-c2ccco2)c1
11.7	Datawarrior	0	-1	CC1=C[C@H]2CC[C@@H](O)[C@H]2N1C	CC1=C[C@H]2CC[C@@H]([O-])[C@H]2N1C	mol14015	CC1=C[C@H]2CC[C@@H](O)[C@H]2N1C
-1.2	Datawarrior	1	0	Oc1[nH+]ccc2ccccc12	Oc1nccc2ccccc12	mol4331	Oc1nccc2ccccc12
-1.20000004768372	QSARToolbox	1	0	Oc1[nH+]ccc2ccccc12	Oc1nccc2ccccc12	mol4331	Oc1nccc2ccccc12
5.72	Datawarrior	1	0	c1cc(-c2ccoc2)cc[nH+]1	c1cc(-c2ccoc2)ccn1	mol14017	c1cc(-c2ccoc2)ccn1
5.7199998	OCHEM	1	0	c1cc(-c2ccoc2)cc[nH+]1	c1cc(-c2ccoc2)ccn1	mol14017	c1cc(-c2ccoc2)ccn1
5.71999979019165	QSARToolbox	1	0	c1cc(-c2ccoc2)cc[nH+]1	c1cc(-c2ccoc2)ccn1	mol14017	c1cc(-c2ccoc2)ccn1
5.6	Datawarrior	1	0	c1coc(-c2cc[nH+]cc2)c1	c1coc(-c2ccncc2)c1	mol14018	c1coc(-c2ccncc2)c1
5.5999999	OCHEM	1	0	c1coc(-c2cc[nH+]cc2)c1	c1coc(-c2ccncc2)c1	mol14018	c1coc(-c2ccncc2)c1
5.59999990463257	QSARToolbox	1	0	c1coc(-c2cc[nH+]cc2)c1	c1coc(-c2ccncc2)c1	mol14018	c1coc(-c2ccncc2)c1
4.65	Datawarrior	1	0	c1ccc(-c2ccoc2)[nH+]c1	c1ccc(-c2ccoc2)nc1	mol14019	c1ccc(-c2ccoc2)nc1
4.6500001	OCHEM	1	0	c1ccc(-c2ccoc2)[nH+]c1	c1ccc(-c2ccoc2)nc1	mol14019	c1ccc(-c2ccoc2)nc1
4.65000009536743	QSARToolbox	1	0	c1ccc(-c2ccoc2)[nH+]c1	c1ccc(-c2ccoc2)nc1	mol14019	c1ccc(-c2ccoc2)nc1
4.18	Datawarrior	1	0	c1ccc(-c2ccco2)[nH+]c1	c1ccc(-c2ccco2)nc1	mol14020	c1ccc(-c2ccco2)nc1
4.1799998	OCHEM	1	0	c1ccc(-c2ccco2)[nH+]c1	c1ccc(-c2ccco2)nc1	mol14020	c1ccc(-c2ccco2)nc1
4.17999982833862	QSARToolbox	1	0	c1ccc(-c2ccco2)[nH+]c1	c1ccc(-c2ccco2)nc1	mol14020	c1ccc(-c2ccco2)nc1
3.7	Datawarrior	1	0	C[C@@H]1[NH2+]OCc2ccccc21	C[C@@H]1NOCc2ccccc21	mol14021	CC1NOCc2ccccc21
3.70000004768372	QSARToolbox	1	0	C[C@@H]1[NH2+]OCc2ccccc21	C[C@@H]1NOCc2ccccc21	mol14021	CC1NOCc2ccccc21
3.6	Datawarrior	1	0	C[C@H]1O[NH2+]Cc2ccccc21	C[C@H]1ONCc2ccccc21	mol14022	CC1ONCc2ccccc21
3.5999999	OCHEM	1	0	C[C@H]1O[NH2+]Cc2ccccc21	C[C@H]1ONCc2ccccc21	mol14022	CC1ONCc2ccccc21
3.59999990463257	QSARToolbox	1	0	C[C@H]1O[NH2+]Cc2ccccc21	C[C@H]1ONCc2ccccc21	mol14022	CC1ONCc2ccccc21
6.1	Datawarrior	1	0	COc1ccc2c(c1)CC[NH2+]2	COc1ccc2c(c1)CCN2	mol14023	COc1ccc2c(c1)CCN2
6.0999999	OCHEM	1	0	COc1ccc2c(c1)CC[NH2+]2	COc1ccc2c(c1)CCN2	mol14023	COc1ccc2c(c1)CCN2
8.7	Datawarrior	1	0	COc1ccc([C@H]2C[NH2+]2)cc1	COc1ccc([C@H]2CN2)cc1	mol14024	COc1ccc(C2CN2)cc1
8.6999998	OCHEM	1	0	COc1ccc([C@H]2C[NH2+]2)cc1	COc1ccc([C@H]2CN2)cc1	mol14024	COc1ccc(C2CN2)cc1
8.69999980926514	QSARToolbox	1	0	COc1ccc([C@H]2C[NH2+]2)cc1	COc1ccc([C@H]2CN2)cc1	mol14024	COc1ccc(C2CN2)cc1
4.64	Datawarrior	1	0	CC1=[NH+]c2ccccc2CO1	CC1=Nc2ccccc2CO1	mol14025	CC1=Nc2ccccc2CO1
4.6399999	OCHEM	1	0	CC1=[NH+]c2ccccc2CO1	CC1=Nc2ccccc2CO1	mol14025	CC1=Nc2ccccc2CO1
1.01	Datawarrior	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol4345	[O-][n+]1ccc2ccccc2c1
1.00999999046326	QSARToolbox	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol4345	[O-][n+]1ccc2ccccc2c1
4.7	Datawarrior	1	0	Cc1ccc(O)c2[n+]1CCS2	Cc1ccc([O-])c2[n+]1CCS2	mol14026	Cc1ccc(O)c2[n+]1CCS2
4.6999998	OCHEM	1	0	Cc1ccc(O)c2[n+]1CCS2	Cc1ccc([O-])c2[n+]1CCS2	mol14026	Cc1ccc(O)c2[n+]1CCS2
4.69999980926514	QSARToolbox	1	0	Cc1ccc(O)c2[n+]1CCS2	Cc1ccc([O-])c2[n+]1CCS2	mol14026	Cc1ccc(O)c2[n+]1CCS2
4.31	Datawarrior	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
10.04	Datawarrior	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
4.3099999	OCHEM	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.17999982833862	QSARToolbox	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
9.98999977111816	QSARToolbox	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
1.0	AttenGpKa training set	2	1	C[NH2+]c1[nH+]cnc2nc[nH]c12,C[NH2+]c1nc[nH+]c2nc[nH]c12,C[NH2+]c1ncnc2[nH+]c[nH]c12,CNc1[nH+]c[nH+]c2nc[nH]c12,CNc1nc[nH+]c2[nH+]c[nH]c12,CNc1[nH+]cnc2[nH+]c[nH]c12	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
4.18	AttenGpKa training set	1	0	CNc1nc[nH+]c2nc[nH]c12,CNc1ncnc2[nH+]c[nH]c12,C[NH2+]c1ncnc2nc[nH]c12,CNc1[nH+]cnc2nc[nH]c12	CNc1ncnc2nc[nH]c12	mol14027	CNc1ncnc2nc[nH]c12
9.99	AttenGpKa training set	0	-1	CNc1ncnc2nc[nH]c12	CNc1ncnc2nc[n-]c12	mol14027	CNc1ncnc2nc[nH]c12
8.2	Datawarrior	0	-1	Nc1nc([S-])c2[nH]cnc2[nH+]1,[NH3+]c1nc([S-])c2[nH]cnc2n1,Nc1nc(S)c2[nH]cnc2n1,Nc1nc([S-])c2[nH]c[nH+]c2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
11.6	Datawarrior	-1	-2	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	Nc1nc([S-])c2[n-]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
8.1999998	OCHEM	0	-1	Nc1nc([S-])c2[nH]cnc2[nH+]1,[NH3+]c1nc([S-])c2[nH]cnc2n1,Nc1nc(S)c2[nH]cnc2n1,Nc1nc([S-])c2[nH]c[nH+]c2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
8.19999980926514	QSARToolbox	0	-1	Nc1nc([S-])c2[nH]cnc2[nH+]1,[NH3+]c1nc([S-])c2[nH]cnc2n1,Nc1nc(S)c2[nH]cnc2n1,Nc1nc([S-])c2[nH]c[nH+]c2n1	Nc1nc(S)c2[n-]cnc2n1,Nc1nc([S-])c2[nH]cnc2n1	mol14028	Nc1nc(S)c2[nH]cnc2n1
9.3	Datawarrior	-1	-2	[O-]c1nc([O-])c2[nH][nH+]nc2n1,Oc1nc(O)c2[n-]nnc2n1,[O-]c1nc(O)nc2nn[nH]c12,[O-]c1nc(O)c2[nH]nnc2n1,[O-]c1nc([O-])c2[nH]n[nH+]c2n1	[O-]c1nc([O-])c2[nH]nnc2n1,[O-]c1nc(O)nc2nn[n-]c12,[O-]c1nc(O)c2[n-]nnc2n1	mol14029	Oc1nc(O)c2[nH]nnc2n1
4.2	Datawarrior	0	-1	[O-]c1nc(O)nc2[nH+]n[nH]c12,[O-]c1nc(O)c2[nH]n[nH+]c2n1,[O-]c1nc([O-])c2[nH][nH+][nH+]c2n1,[O-]c1nc(O)nc2n[nH+][nH]c12,Oc1nc(O)c2[nH]nnc2n1,[O-]c1nc(O)[nH+]c2nn[nH]c12,[O-]c1nc(O)c2[nH][nH+]nc2n1	[O-]c1nc([O-])c2[nH][nH+]nc2n1,Oc1nc(O)c2[n-]nnc2n1,[O-]c1nc(O)nc2nn[nH]c12,[O-]c1nc(O)c2[nH]nnc2n1,[O-]c1nc([O-])c2[nH]n[nH+]c2n1	mol14029	Oc1nc(O)c2[nH]nnc2n1
9.3000002	OCHEM	-1	-2	[O-]c1nc([O-])c2[nH][nH+]nc2n1,Oc1nc(O)c2[n-]nnc2n1,[O-]c1nc(O)nc2nn[nH]c12,[O-]c1nc(O)c2[nH]nnc2n1,[O-]c1nc([O-])c2[nH]n[nH+]c2n1	[O-]c1nc([O-])c2[nH]nnc2n1,[O-]c1nc(O)nc2nn[n-]c12,[O-]c1nc(O)c2[n-]nnc2n1	mol14029	Oc1nc(O)c2[nH]nnc2n1
9.83	Datawarrior	-1	-2	[O-]Nc1ncnc2nc[nH]c12,ONc1ncnc2nc[n-]c12	[O-]Nc1ncnc2nc[n-]c12	mol4885	ONc1ncnc2nc[nH]c12
3.8	Datawarrior	1	0	[O-]Nc1[nH+]c[nH+]c2nc[nH]c12,[O-]Nc1nc[nH+]c2[nH+]c[nH]c12,O[NH2+]c1ncnc2nc[nH]c12,ONc1[nH+]cnc2nc[nH]c12,ONc1ncnc2[nH+]c[nH]c12,[O-]Nc1[nH+]cnc2[nH+]c[nH]c12,ONc1nc[nH+]c2nc[nH]c12	[O-]Nc1ncnc2[nH+]c[nH]c12,[O-]Nc1[nH+]cnc2nc[nH]c12,ONc1ncnc2nc[nH]c12,[O-]Nc1nc[nH+]c2nc[nH]c12	mol4885	ONc1ncnc2nc[nH]c12
9.8299999	OCHEM	-1	-2	[O-]Nc1ncnc2nc[nH]c12,ONc1ncnc2nc[n-]c12	[O-]Nc1ncnc2nc[n-]c12	mol4885	ONc1ncnc2nc[nH]c12
4.46	Datawarrior	1	0	c1ccc(-c2cc[nH+][nH]2)nc1,c1ccc(-c2ccn[nH]2)[nH+]c1	c1ccc(-c2ccn[nH]2)nc1	mol14030	c1ccc(-c2ccn[nH]2)nc1
-1.1	Datawarrior	2	1	c1ccc(-c2cc[nH+][nH]2)[nH+]c1	c1ccc(-c2cc[nH+][nH]2)nc1,c1ccc(-c2ccn[nH]2)[nH+]c1	mol14030	c1ccc(-c2ccn[nH]2)nc1
4.46000003814697	QSARToolbox	1	0	c1ccc(-c2cc[nH+][nH]2)nc1,c1ccc(-c2ccn[nH]2)[nH+]c1	c1ccc(-c2ccn[nH]2)nc1	mol14030	c1ccc(-c2ccn[nH]2)nc1
3.18	Datawarrior	1	0	Cc1n[nH]c2c([NH3+])cccc12,Cc1[nH+][nH]c2c(N)cccc12	Cc1n[nH]c2c(N)cccc12	mol14031	Cc1n[nH]c2c(N)cccc12
3.1800001	OCHEM	1	0	Cc1n[nH]c2c([NH3+])cccc12,Cc1[nH+][nH]c2c(N)cccc12	Cc1n[nH]c2c(N)cccc12	mol14031	Cc1n[nH]c2c(N)cccc12
4.0	Datawarrior	1	0	Cc1[nH+][nH]c2cc(N)ccc12,Cc1n[nH]c2cc([NH3+])ccc12	Cc1n[nH]c2cc(N)ccc12	mol14032	Cc1n[nH]c2cc(N)ccc12
5.25	Datawarrior	1	0	Cc1[nH+][nH]c2ccc(N)cc12,Cc1n[nH]c2ccc([NH3+])cc12	Cc1n[nH]c2ccc(N)cc12	mol14033	Cc1n[nH]c2ccc(N)cc12
1.07	Datawarrior	1	0	c1ccc(-n2ccc[nH+]2)nc1,c1ccc(-n2cccn2)[nH+]c1	c1ccc(-n2cccn2)nc1	mol14034	c1ccc(-n2cccn2)nc1
-4.8	Datawarrior	2	1	c1ccc(-n2ccc[nH+]2)[nH+]c1	c1ccc(-n2ccc[nH+]2)nc1,c1ccc(-n2cccn2)[nH+]c1	mol14034	c1ccc(-n2cccn2)nc1
1.0700001	OCHEM	1	0	c1ccc(-n2ccc[nH+]2)nc1,c1ccc(-n2cccn2)[nH+]c1	c1ccc(-n2cccn2)nc1	mol14034	c1ccc(-n2cccn2)nc1
8.78	Datawarrior	0	-1	[O-]/N=C1\CCCc2no[nH+]c21,O/N=C1\CCCc2nonc21,[O-]/N=C1\CCCc2[nH+]onc21	[O-]/N=C1\CCCc2nonc21	mol14035	O/N=C1\CCCc2nonc21
5.0	Datawarrior	1	0	[NH3+]c1ccc2[nH]c(=O)[nH]c2c1	Nc1ccc2[nH]c(=O)[nH]c2c1	mol14036	Nc1ccc2[nH]c(=O)[nH]c2c1
9.0	QSARToolbox	0	-1	Nc1ccc2[nH]c(=O)[nH]c2c1	Nc1ccc2[nH]c(=O)[n-]c2c1,Nc1ccc2[n-]c(=O)[nH]c2c1	mol14036	Nc1ccc2[nH]c(=O)[nH]c2c1
3.9	Datawarrior	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
3.9000001	OCHEM	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
3.90000009536743	QSARToolbox	0	-1	[O-]n1n[nH+]c2c(Cl)cccc21,On1nnc2c(Cl)cccc21	[O-]n1nnc2c(Cl)cccc21	mol14037	On1nnc2c(Cl)cccc21
4.18	Datawarrior	0	-1	[O-]n1n[nH+]c2cc(Cl)ccc21,On1nnc2cc(Cl)ccc21	[O-]n1nnc2cc(Cl)ccc21	mol14038	On1nnc2cc(Cl)ccc21
4.1799998	OCHEM	0	-1	[O-]n1n[nH+]c2cc(Cl)ccc21,On1nnc2cc(Cl)ccc21	[O-]n1nnc2cc(Cl)ccc21	mol14038	On1nnc2cc(Cl)ccc21
4.17999982833862	QSARToolbox	0	-1	[O-]n1n[nH+]c2cc(Cl)ccc21,On1nnc2cc(Cl)ccc21	[O-]n1nnc2cc(Cl)ccc21	mol14038	On1nnc2cc(Cl)ccc21
4.15	Datawarrior	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
4.1500001	OCHEM	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
4.15000009536743	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(Cl)cc21,On1nnc2ccc(Cl)cc21	[O-]n1nnc2ccc(Cl)cc21	mol14039	On1nnc2ccc(Cl)cc21
3.97	Datawarrior	0	-1	[O-]n1n[nH+]c2ccc(Br)cc21,On1nnc2ccc(Br)cc21	[O-]n1nnc2ccc(Br)cc21	mol14040	On1nnc2ccc(Br)cc21
3.97000002861023	QSARToolbox	0	-1	[O-]n1n[nH+]c2ccc(Br)cc21,On1nnc2ccc(Br)cc21	[O-]n1nnc2ccc(Br)cc21	mol14040	On1nnc2ccc(Br)cc21
4.68	Datawarrior	0	-1	CC(=O)C(=O)CC(=O)C(C)=O	[CH2-]C(=O)C(=O)CC(=O)C(C)=O,CC(=O)C(=O)[CH-]C(=O)C(C)=O	mol14041	CC(=O)C(=O)CC(=O)C(C)=O
4.6799998	OCHEM	0	-1	CC(=O)C(=O)CC(=O)C(C)=O	[CH2-]C(=O)C(=O)CC(=O)C(C)=O,CC(=O)C(=O)[CH-]C(=O)C(C)=O	mol14041	CC(=O)C(=O)CC(=O)C(C)=O
4.36	Datawarrior	0	-1	CC(C)(C)OOCCC(=O)O	CC(C)(C)OOCCC(=O)[O-]	mol14042	CC(C)(C)OOCCC(=O)O
4.3600001	OCHEM	0	-1	CC(C)(C)OOCCC(=O)O	CC(C)(C)OOCCC(=O)[O-]	mol14042	CC(C)(C)OOCCC(=O)O
4.3600001335144	QSARToolbox	0	-1	CC(C)(C)OOCCC(=O)O	CC(C)(C)OOCCC(=O)[O-]	mol14042	CC(C)(C)OOCCC(=O)O
1.67	Datawarrior	0	-1	CCC#CC#CC#CC(=O)O	CCC#CC#CC#CC(=O)[O-]	mol14043	CCC#CC#CC#CC(=O)O
1.66999995708466	QSARToolbox	0	-1	CCC#CC#CC#CC(=O)O	CCC#CC#CC#CC(=O)[O-]	mol14043	CCC#CC#CC#CC(=O)O
4.7	Datawarrior	0	-1	CC(C)=C=CC(C)(C)C(=O)O	CC(C)=C=CC(C)(C)C(=O)[O-]	mol14044	CC(C)=C=CC(C)(C)C(=O)O
4.6999998	OCHEM	0	-1	CC(C)=C=CC(C)(C)C(=O)O	CC(C)=C=CC(C)(C)C(=O)[O-]	mol14044	CC(C)=C=CC(C)(C)C(=O)O
4.69999980926514	QSARToolbox	0	-1	CC(C)=C=CC(C)(C)C(=O)O	CC(C)=C=CC(C)(C)C(=O)[O-]	mol14044	CC(C)=C=CC(C)(C)C(=O)O
4.97	Datawarrior	0	-1	C[Si](C)(CCl)CCCC(=O)O	C[Si](C)(CCl)CCCC(=O)[O-]	mol14045	C[Si](C)(CCl)CCCC(=O)O
4.9699998	OCHEM	0	-1	C[Si](C)(CCl)CCCC(=O)O	C[Si](C)(CCl)CCCC(=O)[O-]	mol14045	C[Si](C)(CCl)CCCC(=O)O
4.96999979019165	QSARToolbox	0	-1	C[Si](C)(CCl)CCCC(=O)O	C[Si](C)(CCl)CCCC(=O)[O-]	mol14045	C[Si](C)(CCl)CCCC(=O)O
5.32	Datawarrior	0	-1	C[C@H](C[Si](C)(C)CCl)C(=O)O	C[C@H](C[Si](C)(C)CCl)C(=O)[O-]	mol14046	CC(C[Si](C)(C)CCl)C(=O)O
5.3200002	OCHEM	0	-1	C[C@H](C[Si](C)(C)CCl)C(=O)O	C[C@H](C[Si](C)(C)CCl)C(=O)[O-]	mol14046	CC(C[Si](C)(C)CCl)C(=O)O
5.32000017166138	QSARToolbox	0	-1	C[C@H](C[Si](C)(C)CCl)C(=O)O	C[C@H](C[Si](C)(C)CCl)C(=O)[O-]	mol14046	CC(C[Si](C)(C)CCl)C(=O)O
6.65	Datawarrior	0	-1	CCCC[As](=O)(O)CCCC	CCCC[As](=O)([O-])CCCC	mol14047	CCCC[As](=O)(O)CCCC
6.65000009536743	QSARToolbox	0	-1	CCCC[As](=O)(O)CCCC	CCCC[As](=O)([O-])CCCC	mol14047	CCCC[As](=O)(O)CCCC
3.25	Datawarrior	0	-1	CC(C)CP(=O)(O)CC(C)C	CC(C)CP(=O)([O-])CC(C)C	mol10724	CC(C)CP(=O)(O)CC(C)C
4.24	Datawarrior	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
4.2399998	OCHEM	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
4.2	AttenGpKa training set	0	-1	CC(C)(C)P(=O)(O)C(C)(C)C	CC(C)(C)P(=O)([O-])C(C)(C)C	mol14048	CC(C)(C)P(=O)(O)C(C)(C)C
5.02	Datawarrior	0	-1	CC[Si](C)(C)CCCC(=O)O	CC[Si](C)(C)CCCC(=O)[O-]	mol14049	CC[Si](C)(C)CCCC(=O)O
5.01999998092651	QSARToolbox	0	-1	CC[Si](C)(C)CCCC(=O)O	CC[Si](C)(C)CCCC(=O)[O-]	mol14049	CC[Si](C)(C)CCCC(=O)O
4.96	Datawarrior	0	-1	C[Si](C)(C)CCCCC(=O)O	C[Si](C)(C)CCCCC(=O)[O-]	mol14050	C[Si](C)(C)CCCCC(=O)O
4.96000003814697	QSARToolbox	0	-1	C[Si](C)(C)CCCCC(=O)O	C[Si](C)(C)CCCCC(=O)[O-]	mol14050	C[Si](C)(C)CCCCC(=O)O
5.79	Datawarrior	0	-1	CC(=O)[C@@H](C)C(C)(C)C(=O)O	CC(=O)[C@@H](C)C(C)(C)C(=O)[O-]	mol14052	CC(=O)C(C)C(C)(C)C(=O)O
5.57999992370606	QSARToolbox	0	-1	CC(=O)[C@@H](C)C(C)(C)C(=O)O	CC(=O)[C@@H](C)C(C)(C)C(=O)[O-]	mol14052	CC(=O)C(C)C(C)(C)C(=O)O
10.04	Datawarrior	1	0	C=CCNCCC[NH2+]CC=C	C=CCNCCCNCC=C	mol14053	C=CCNCCCNCC=C
8.18	Datawarrior	2	1	C=CC[NH2+]CCC[NH2+]CC=C	C=CCNCCC[NH2+]CC=C	mol14053	C=CCNCCCNCC=C
8.18000030517578	QSARToolbox	2	1	C=CC[NH2+]CCC[NH2+]CC=C	C=CCNCCC[NH2+]CC=C	mol14053	C=CCNCCCNCC=C
2.95	Datawarrior	1	0	[NH3+]CCCCCCNC(=S)S	[NH3+]CCCCCCNC(=S)[S-],NCCCCCCNC(=S)S	mol14054	NCCCCCCNC(=S)S
2.95000004768372	QSARToolbox	1	0	[NH3+]CCCCCCNC(=S)S	[NH3+]CCCCCCNC(=S)[S-],NCCCCCCNC(=S)S	mol14054	NCCCCCCNC(=S)S
9.1	Datawarrior	1	0	CN(C)CCSCC[NH+](C)C	CN(C)CCSCCN(C)C	mol14055	CN(C)CCSCCN(C)C
8.0	Datawarrior	2	1	C[NH+](C)CCSCC[NH+](C)C	CN(C)CCSCC[NH+](C)C	mol14055	CN(C)CCSCCN(C)C
8.5500002	OCHEM	2	1	C[NH+](C)CCSCC[NH+](C)C	CN(C)CCSCC[NH+](C)C	mol14055	CN(C)CCSCCN(C)C
8.9	OCHEM	1	0	CN(C)CCSCC[NH+](C)C	CN(C)CCSCCN(C)C	mol14055	CN(C)CCSCCN(C)C
8.3	OCHEM	2	1	C[NH+](C)CCSCC[NH+](C)C	CN(C)CCSCC[NH+](C)C	mol14055	CN(C)CCSCCN(C)C
9.10000038146973	QSARToolbox	1	0	CN(C)CCSCC[NH+](C)C	CN(C)CCSCCN(C)C	mol14055	CN(C)CCSCCN(C)C
8.24	Datawarrior	0	-1	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol14057	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]
8.2399998	OCHEM	0	-1	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol14057	CC(C)(C)C([N+](=O)[O-])[N+](=O)[O-]
9.23	Datawarrior	1	0	C=CC(=O)NCCC[NH+](C)C	C=CC(=O)NCCCN(C)C	mol14058	C=CC(=O)NCCCN(C)C
9.2299995	OCHEM	1	0	C=CC(=O)NCCC[NH+](C)C	C=CC(=O)NCCCN(C)C	mol14058	C=CC(=O)NCCCN(C)C
8.54	Datawarrior	1	0	C=C(C)C(=O)NCC[NH+](C)C	C=C(C)C(=O)NCCN(C)C	mol14059	C=C(C)C(=O)NCCN(C)C
8.78	Datawarrior	1	0	CC[NH2+]CC(=O)N(CC)CC	CCNCC(=O)N(CC)CC	mol5350	CCNCC(=O)N(CC)CC
8.7799997	OCHEM	1	0	CC[NH2+]CC(=O)N(CC)CC	CCNCC(=O)N(CC)CC	mol5350	CCNCC(=O)N(CC)CC
10.3	Datawarrior	2	1	C[Si](C)(C[NH3+])O[Si](C)(C)C[NH3+]	C[Si](C)(CN)O[Si](C)(C)C[NH3+]	mol14060	C[Si](C)(CN)O[Si](C)(C)CN
7.92	Datawarrior	0	-1	NNC(=O)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)F	mol14061	NNC(=O)C(F)(F)C(F)(F)F
7.9200001	OCHEM	0	-1	NNC(=O)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)F	mol14061	NNC(=O)C(F)(F)C(F)(F)F
7.92000007629395	QSARToolbox	0	-1	NNC(=O)C(F)(F)C(F)(F)F	N[N-]C(=O)C(F)(F)C(F)(F)F	mol14061	NNC(=O)C(F)(F)C(F)(F)F
10.64	Datawarrior	1	0	CCCCCCCCCC[NH3+]	CCCCCCCCCCN	mol949	CCCCCCCCCCN
11.3	Datawarrior	1	0	C=CC(C)(C)[NH+](C)C(C)(C)C	C=CC(C)(C)N(C)C(C)(C)C	mol14062	C=CC(C)(C)N(C)C(C)(C)C
11.9	Datawarrior	1	0	CCC(C)(C)[NH+](C)C(C)(C)C	CCC(C)(C)N(C)C(C)(C)C	mol14063	CCC(C)(C)N(C)C(C)(C)C
9.3	Datawarrior	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C	C#CC(C)(C)N(C)C(C)(C)C	mol14064	C#CC(C)(C)N(C)C(C)(C)C
9.3000002	OCHEM	1	0	C#CC(C)(C)[NH+](C)C(C)(C)C	C#CC(C)(C)N(C)C(C)(C)C	mol14064	C#CC(C)(C)N(C)C(C)(C)C
11.3	Datawarrior	1	0	C=C[C@](C)(CC)[NH+](C)C(C)C	C=C[C@](C)(CC)N(C)C(C)C	mol14065	C=CC(C)(CC)N(C)C(C)C
10.1	Datawarrior	1	0	C=CC(C)(C)[NH2+]C(C)(C)C=C	C=CC(C)(C)NC(C)(C)C=C	mol1469	C=CC(C)(C)NC(C)(C)C=C
10.1000003814697	QSARToolbox	1	0	C=CC(C)(C)[NH2+]C(C)(C)C=C	C=CC(C)(C)NC(C)(C)C=C	mol1469	C=CC(C)(C)NC(C)(C)C=C
10.8	Datawarrior	1	0	C=CC(C)(C)[NH2+]C(C)(C)CC	C=CC(C)(C)NC(C)(C)CC	mol1451	C=CC(C)(C)NC(C)(C)CC
10.8000001907349	QSARToolbox	1	0	C=CC(C)(C)[NH2+]C(C)(C)CC	C=CC(C)(C)NC(C)(C)CC	mol1451	C=CC(C)(C)NC(C)(C)CC
11.6	Datawarrior	1	0	CCC(C)(C)[NH2+]C(C)(C)CC	CCC(C)(C)NC(C)(C)CC	mol14066	CCC(C)(C)NC(C)(C)CC
11.6000003814697	QSARToolbox	1	0	CCC(C)(C)[NH2+]C(C)(C)CC	CCC(C)(C)NC(C)(C)CC	mol14066	CCC(C)(C)NC(C)(C)CC
8.2	Datawarrior	1	0	C#CC(C)(C)[NH2+]C(C)(C)C=C	C#CC(C)(C)NC(C)(C)C=C	mol2167	C#CC(C)(C)NC(C)(C)C=C
8.1999998	OCHEM	1	0	C#CC(C)(C)[NH2+]C(C)(C)C=C	C#CC(C)(C)NC(C)(C)C=C	mol2167	C#CC(C)(C)NC(C)(C)C=C
8.19999980926514	QSARToolbox	1	0	C#CC(C)(C)[NH2+]C(C)(C)C=C	C#CC(C)(C)NC(C)(C)C=C	mol2167	C#CC(C)(C)NC(C)(C)C=C
9.0	Datawarrior	1	0	C#CC(C)(C)[NH2+]C(C)(C)CC	C#CC(C)(C)NC(C)(C)CC	mol1452	C#CC(C)(C)NC(C)(C)CC
6.45	Datawarrior	1	0	C#CC(C)(C)[NH2+]C(C)(C)C#C	C#CC(C)(C)NC(C)(C)C#C	mol5887	C#CC(C)(C)NC(C)(C)C#C
6.4499998	OCHEM	1	0	C#CC(C)(C)[NH2+]C(C)(C)C#C	C#CC(C)(C)NC(C)(C)C#C	mol5887	C#CC(C)(C)NC(C)(C)C#C
6.44999980926514	QSARToolbox	1	0	C#CC(C)(C)[NH2+]C(C)(C)C#C	C#CC(C)(C)NC(C)(C)C#C	mol5887	C#CC(C)(C)NC(C)(C)C#C
11.0	Datawarrior	1	0	C[Si](C)(C)C[NH2+]C[Si](C)(C)C	C[Si](C)(C)CNC[Si](C)(C)C	mol2362	C[Si](C)(C)CNC[Si](C)(C)C
11.4	OCHEM	1	0	C[Si](C)(C)C[NH2+]C[Si](C)(C)C	C[Si](C)(C)CNC[Si](C)(C)C	mol2362	C[Si](C)(C)CNC[Si](C)(C)C
11.15	AttenGpKa training set	1	0	C[Si](C)(C)C[NH2+]C[Si](C)(C)C	C[Si](C)(C)CNC[Si](C)(C)C	mol2362	C[Si](C)(C)CNC[Si](C)(C)C
9.32	Datawarrior	1	0	CC[NH+](CC)CCSC(C)C	CCN(CC)CCSC(C)C	mol14067	CCN(CC)CCSC(C)C
9.3199997	OCHEM	1	0	CC[NH+](CC)CCSC(C)C	CCN(CC)CCSC(C)C	mol14067	CCN(CC)CCSC(C)C
8.83	Datawarrior	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
8.8299999	OCHEM	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
5.17000007629395	QSARToolbox	1	0	CCCSCC[NH+](CC)CC	CCCSCCN(CC)CC	mol14068	CCCSCCN(CC)CC
7.2	Datawarrior	0	-1	CCOC(=O)C(=NO)C(C)=O	CCOC(=O)C(=N[O-])C(C)=O	mol14069	CCOC(=O)C(=NO)C(C)=O
7.1999998	OCHEM	0	-1	CCOC(=O)C(=NO)C(C)=O	CCOC(=O)C(=N[O-])C(C)=O	mol14069	CCOC(=O)C(=NO)C(C)=O
9.15	Datawarrior	1	0	C=C(C)C(=O)OCC[NH2+]CC	C=C(C)C(=O)OCCNCC	mol14070	C=C(C)C(=O)OCCNCC
9.1499996	OCHEM	1	0	C=C(C)C(=O)OCC[NH2+]CC	C=C(C)C(=O)OCCNCC	mol14070	C=C(C)C(=O)OCCNCC
9.14999961853027	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH2+]CC	C=C(C)C(=O)OCCNCC	mol14070	C=C(C)C(=O)OCCNCC
8.06	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
8.0600004	OCHEM	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
7.67000007629395	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
7.65000009536743	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
7.80000019073486	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
8.32999992370606	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C)C	C=C(C)C(=O)OCCN(C)C	mol14071	C=C(C)C(=O)OCCN(C)C
9.19	Datawarrior	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
9.1899996	OCHEM	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
9.69999980926514	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
9.6899995803833	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
11.0100002288818	QSARToolbox	0	-1	CCCCCCCC(=O)NO	CCCCCCCC(=O)N[O-]	mol14072	CCCCCCCC(=O)NO
7.63	Datawarrior	1	0	CCOC(=O)[C@H]([NH3+])CC(C)C	CCOC(=O)[C@H](N)CC(C)C	mol14073	CCOC(=O)C(N)CC(C)C
7.6300001	OCHEM	1	0	CCOC(=O)[C@H]([NH3+])CC(C)C	CCOC(=O)[C@H](N)CC(C)C	mol14073	CCOC(=O)C(N)CC(C)C
10.97	Datawarrior	0	-1	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	NCCCCCCCC(=O)[O-]	mol14074	NCCCCCCCC(=O)O
4.5	Datawarrior	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
4.59	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
4.48000001907349	QSARToolbox	1	0	[NH3+]CCCCCCCC(=O)O	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	mol14074	NCCCCCCCC(=O)O
10.46	AttenGpKa training set	0	-1	[NH3+]CCCCCCCC(=O)[O-],NCCCCCCCC(=O)O	NCCCCCCCC(=O)[O-]	mol14074	NCCCCCCCC(=O)O
8.26	Datawarrior	0	-1	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.05	Datawarrior	1	0	[NH3+]CC#CC#CCCC(=O)O	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.0500002	OCHEM	1	0	[NH3+]CC#CC#CCCC(=O)O	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
8.2600002	OCHEM	0	-1	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
4.05000019073486	QSARToolbox	1	0	[NH3+]CC#CC#CCCC(=O)O	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
8.26000022888184	QSARToolbox	0	-1	NCC#CC#CCCC(=O)O,[NH3+]CC#CC#CCCC(=O)[O-]	NCC#CC#CCCC(=O)[O-]	mol14075	NCC#CC#CCCC(=O)O
9.25	Datawarrior	0	-1	CCCCOC(=S)NC(C)=O	CCCCOC(=S)[N-]C(C)=O	mol14076	CCCCOC(=S)NC(C)=O
9.49	Datawarrior	1	0	C[NH+](C)CCC(=O)C(C)(C)C	CN(C)CCC(=O)C(C)(C)C	mol14077	CN(C)CCC(=O)C(C)(C)C
9.4899998	OCHEM	1	0	C[NH+](C)CCC(=O)C(C)(C)C	CN(C)CCC(=O)C(C)(C)C	mol14077	CN(C)CCC(=O)C(C)(C)C
10.1	Datawarrior	1	0	CC[NH+](CC)CCCC(C)=O	CCN(CC)CCCC(C)=O	mol14078	CCN(CC)CCCC(C)=O
3.42	Datawarrior	0	-1	C=C(C)[C@](C)(C(N)=O)C(=O)O	C=C(C)[C@](C)(C(N)=O)C(=O)[O-]	mol14079	C=C(C)C(C)(C(N)=O)C(=O)O
3.4200001	OCHEM	0	-1	C=C(C)[C@](C)(C(N)=O)C(=O)O	C=C(C)[C@](C)(C(N)=O)C(=O)[O-]	mol14079	C=C(C)C(C)(C(N)=O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C=C(C)[C@](C)(C(N)=O)C(=O)O	C=C(C)[C@](C)(C(N)=O)C(=O)[O-]	mol14079	C=C(C)C(C)(C(N)=O)C(=O)O
10.4	Datawarrior	1	0	CCCCNC(C)=N[NH+](C)C,CCCCNC(C)=[NH+]N(C)C	CCCCNC(C)=NN(C)C	mol14080	CCCCNC(C)=NN(C)C
10.4	Datawarrior	1	0	CCCCCC(N)=[NH+]N(C)C,CCCCCC(N)=N[NH+](C)C	CCCCCC(N)=NN(C)C	mol14081	CCCCCC(N)=NN(C)C
10.3999996185303	QSARToolbox	1	0	CCCCCC(N)=[NH+]N(C)C,CCCCCC(N)=N[NH+](C)C	CCCCCC(N)=NN(C)C	mol14081	CCCCCC(N)=NN(C)C
9.59	Datawarrior	1	0	CN(C)CC[NH2+]CCN(C)C,CN(C)CCNCC[NH+](C)C	CN(C)CCNCCN(C)C	mol14082	CN(C)CCNCCN(C)C
3.84	Datawarrior	3	2	C[NH+](C)CC[NH2+]CC[NH+](C)C	CN(C)CC[NH2+]CC[NH+](C)C,C[NH+](C)CCNCC[NH+](C)C	mol14082	CN(C)CCNCCN(C)C
8.96	Datawarrior	1	0	CN(C)CC[NH2+]CCN(C)C,CN(C)CCNCC[NH+](C)C	CN(C)CCNCCN(C)C	mol14082	CN(C)CCNCCN(C)C
9.5900002	OCHEM	1	0	CN(C)CC[NH2+]CCN(C)C,CN(C)CCNCC[NH+](C)C	CN(C)CCNCCN(C)C	mol14082	CN(C)CCNCCN(C)C
5.05	Datawarrior	0	-1	NC(=O)CS(=O)(=O)NC(N)=O	NC(=O)CS(=O)(=O)[N-]C(N)=O	mol14083	NC(=O)CS(=O)(=O)NC(N)=O
5.0500002	OCHEM	0	-1	NC(=O)CS(=O)(=O)NC(N)=O	NC(=O)CS(=O)(=O)[N-]C(N)=O	mol14083	NC(=O)CS(=O)(=O)NC(N)=O
5.05000019073486	QSARToolbox	0	-1	NC(=O)CS(=O)(=O)NC(N)=O	NC(=O)CS(=O)(=O)[N-]C(N)=O	mol14083	NC(=O)CS(=O)(=O)NC(N)=O
8.17	Datawarrior	1	0	C[NH+](C)CCNC(=O)/C=N/O,CN(C)CCNC(=O)/C=[NH+]/O	CN(C)CCNC(=O)/C=N/O,C[NH+](C)CCNC(=O)/C=N/[O-]	mol14084	CN(C)CCNC(=O)/C=N/O
9.43	Datawarrior	0	-1	CN(C)CCNC(=O)/C=N/O,C[NH+](C)CCNC(=O)/C=N/[O-]	CN(C)CCNC(=O)/C=N/[O-]	mol14084	CN(C)CCNC(=O)/C=N/O
8.61	Datawarrior	1	0	C[NH2+]CCCNC(=O)/C=N/O,CNCCCNC(=O)/C=[NH+]/O	CNCCCNC(=O)/C=N/O,C[NH2+]CCCNC(=O)/C=N/[O-]	mol14085	CNCCCNC(=O)/C=N/O
10.63	Datawarrior	0	-1	CNCCCNC(=O)/C=N/O,C[NH2+]CCCNC(=O)/C=N/[O-]	CNCCCNC(=O)/C=N/[O-]	mol14085	CNCCCNC(=O)/C=N/O
5.19	Datawarrior	1	0	C1CCC2(CC1)N1CCC[NH+]12	C1CCC2(CC1)N1CCCN12	mol14086	C1CCC2(CC1)N1CCCN12
5.1900001	OCHEM	1	0	C1CCC2(CC1)N1CCC[NH+]12	C1CCC2(CC1)N1CCCN12	mol14086	C1CCC2(CC1)N1CCCN12
8.2	Datawarrior	1	0	C[NH+]1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3	CN1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3	mol14088	CN1[C@@H]2C[C@@H]3C[C@H]1[C@@H](O)[C@H]2O3
2.75	Datawarrior	0	-1	Fc1cc(F)c(F)c(S)c1F	Fc1cc(F)c(F)c([S-])c1F	mol14089	Fc1cc(F)c(F)c(S)c1F
4.24	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
5.52	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
4.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
5.51000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
4.26000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
4.23	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
5.53	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)C1	mol14090	O=C(O)[C@@H]1CC[C@H](C(=O)O)C1
3.24	Datawarrior	0	-1	O=C(O)C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)O)CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
6.08	Datawarrior	-1	-2	O=C([O-])C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)[O-])CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
3.23	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)O)CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
3.53	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)O)CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
3.23000001907349	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)O)CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
6.07999992370606	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)[O-])CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
4.80000019073486	QSARToolbox	-1	-2	O=C([O-])C1(C(=O)O)CCCC1	O=C([O-])C1(C(=O)[O-])CCCC1	mol14091	O=C(O)C1(C(=O)O)CCCC1
1.94	Datawarrior	0	-1	C[C@H]1S[C@](C)(C(=O)O)OC1=O	C[C@H]1S[C@](C)(C(=O)[O-])OC1=O	mol14092	CC1SC(C)(C(=O)O)OC1=O
1.9400001	OCHEM	0	-1	C[C@H]1S[C@](C)(C(=O)O)OC1=O	C[C@H]1S[C@](C)(C(=O)[O-])OC1=O	mol14092	CC1SC(C)(C(=O)O)OC1=O
1.94000005722046	QSARToolbox	0	-1	C[C@H]1S[C@](C)(C(=O)O)OC1=O	C[C@H]1S[C@](C)(C(=O)[O-])OC1=O	mol14092	CC1SC(C)(C(=O)O)OC1=O
3.34	Datawarrior	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)S1	O=C(O)[C@@H]1CC[C@H](C(=O)[O-])S1	mol14093	O=C(O)[C@@H]1CC[C@H](C(=O)O)S1
3.3	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)S1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])S1	mol14094	O=C(O)[C@@H]1CC[C@@H](C(=O)O)S1
3.46	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])[Se]1	mol14095	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se]1
4.35	Datawarrior	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])[Se]1	mol14095	O=C(O)[C@@H]1CC[C@@H](C(=O)O)[Se]1
4.91	Datawarrior	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
4.9099998	OCHEM	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
4.90999984741211	QSARToolbox	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
4.89	AttenGpKa training set	0	-1	O=C(O)CCC1CCCCC1	O=C([O-])CCC1CCCCC1	mol14096	O=C(O)CCC1CCCCC1
4.4	Datawarrior	0	-1	""	""	mol14097	O=C(O)C1=C/C=C/C=C\C=C1
3.79	Datawarrior	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.29999995231628	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.76999998092651	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.78999996185303	QSARToolbox	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
3.77	AttenGpKa training set	0	-1	CCc1ccccc1C(=O)O	CCc1ccccc1C(=O)[O-]	mol5609	CCc1ccccc1C(=O)O
4.88	Datawarrior	0	-1	C[C@@H]1CCC[C@@H](C)C1C(=O)O	C[C@@H]1CCC[C@@H](C)C1C(=O)[O-]	mol14098	CC1CCCC(C)C1C(=O)O
4.8800001	OCHEM	0	-1	C[C@@H]1CCC[C@@H](C)C1C(=O)O	C[C@@H]1CCC[C@@H](C)C1C(=O)[O-]	mol14098	CC1CCCC(C)C1C(=O)O
4.88000011444092	QSARToolbox	0	-1	C[C@@H]1CCC[C@@H](C)C1C(=O)O	C[C@@H]1CCC[C@@H](C)C1C(=O)[O-]	mol14098	CC1CCCC(C)C1C(=O)O
10.23	Datawarrior	0	-1	CCCOc1ccc(O)cc1	CCCOc1ccc([O-])cc1	mol14099	CCCOc1ccc(O)cc1
10.27	AttenGpKa training set	0	-1	CCCOc1ccc(O)cc1	CCCOc1ccc([O-])cc1	mol14099	CCCOc1ccc(O)cc1
12.64	Datawarrior	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
12.6000003814697	QSARToolbox	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
12.6999998092651	QSARToolbox	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
12.465	AttenGpKa training set	0	-1	CC(C)(OO)c1ccccc1	CC(C)(O[O-])c1ccccc1	mol14100	CC(C)(OO)c1ccccc1
5.6	Datawarrior	0	-1	CC1C(=O)CC(C)(C)CC1=O	CC1C(=O)[CH-]C(C)(C)CC1=O,C[C-]1C(=O)CC(C)(C)CC1=O	mol14101	CC1C(=O)CC(C)(C)CC1=O
5.5999999	OCHEM	0	-1	CC1C(=O)CC(C)(C)CC1=O	CC1C(=O)[CH-]C(C)(C)CC1=O,C[C-]1C(=O)CC(C)(C)CC1=O	mol14101	CC1C(=O)CC(C)(C)CC1=O
3.89	Datawarrior	0	-1	CSc1ccccc1C(=O)O	CSc1ccccc1C(=O)[O-]	mol14103	CSc1ccccc1C(=O)O
3.8900001	OCHEM	0	-1	CSc1ccccc1C(=O)O	CSc1ccccc1C(=O)[O-]	mol14103	CSc1ccccc1C(=O)O
3.78	AttenGpKa training set	0	-1	CSc1ccccc1C(=O)O	CSc1ccccc1C(=O)[O-]	mol14103	CSc1ccccc1C(=O)O
3.0	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1Cl	Cc1cccc(C(=O)[O-])c1Cl	mol10524	Cc1cccc(C(=O)O)c1Cl
2.92	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1I	Cc1cccc(C(=O)[O-])c1I	mol10544	Cc1cccc(C(=O)O)c1I
2.9200001	OCHEM	0	-1	Cc1cccc(C(=O)O)c1I	Cc1cccc(C(=O)[O-])c1I	mol10544	Cc1cccc(C(=O)O)c1I
2.92000007629395	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1I	Cc1cccc(C(=O)[O-])c1I	mol10544	Cc1cccc(C(=O)O)c1I
2.9	Datawarrior	0	-1	Cc1cccc(C(=O)O)c1Br	Cc1cccc(C(=O)[O-])c1Br	mol10533	Cc1cccc(C(=O)O)c1Br
2.9000001	OCHEM	0	-1	Cc1cccc(C(=O)O)c1Br	Cc1cccc(C(=O)[O-])c1Br	mol10533	Cc1cccc(C(=O)O)c1Br
2.90000009536743	QSARToolbox	0	-1	Cc1cccc(C(=O)O)c1Br	Cc1cccc(C(=O)[O-])c1Br	mol10533	Cc1cccc(C(=O)O)c1Br
3.1	Datawarrior	0	-1	CC1(C)CC(=O)C(Br)C(=O)C1	CC1(C)[CH-]C(=O)C(Br)C(=O)C1,CC1(C)CC(=O)[C-](Br)C(=O)C1	mol14104	CC1(C)CC(=O)C(Br)C(=O)C1
3.0999999	OCHEM	0	-1	CC1(C)CC(=O)C(Br)C(=O)C1	CC1(C)[CH-]C(=O)C(Br)C(=O)C1,CC1(C)CC(=O)[C-](Br)C(=O)C1	mol14104	CC1(C)CC(=O)C(Br)C(=O)C1
2.45	Datawarrior	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
2.32999992370605	QSARToolbox	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
2.03	AttenGpKa training set	0	-1	O=C(O)[C@@H](F)c1ccccc1	O=C([O-])[C@@H](F)c1ccccc1	mol14106	O=C(O)C(F)c1ccccc1
4.54	Datawarrior	0	-1	O=C(O)CCCc1cccs1	O=C([O-])CCCc1cccs1	mol14107	O=C(O)CCCc1cccs1
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCCc1cccs1	O=C([O-])CCCc1cccs1	mol14107	O=C(O)CCCc1cccs1
4.23	Datawarrior	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
2.74000000953674	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.2	AttenGpKa training set	0	-1	CSc1ccc(C(=O)O)cc1	CSc1ccc(C(=O)[O-])cc1	mol14108	CSc1ccc(C(=O)O)cc1
4.13	Datawarrior	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
4.1300001	OCHEM	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)c1ccc(CCl)cc1	O=C([O-])c1ccc(CCl)cc1	mol14109	O=C(O)c1ccc(CCl)cc1
3.63	Datawarrior	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
3.6300001	OCHEM	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
3.63000011444092	QSARToolbox	0	-1	Cc1ccc(Cl)cc1C(=O)O	Cc1ccc(Cl)cc1C(=O)[O-]	mol10530	Cc1ccc(Cl)cc1C(=O)O
3.75	Datawarrior	0	-1	Cc1cc(Cl)ccc1C(=O)O	Cc1cc(Cl)ccc1C(=O)[O-]	mol10531	Cc1cc(Cl)ccc1C(=O)O
2.59	Datawarrior	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
2.75	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
2.5899999	OCHEM	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
2.4300000667572	QSARToolbox	0	-1	Cc1cccc(Cl)c1C(=O)O	Cc1cccc(Cl)c1C(=O)[O-]	mol10527	Cc1cccc(Cl)c1C(=O)O
4.06	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.0599999	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.05999994277954	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.59999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Cl	Cc1ccc(C(=O)[O-])cc1Cl	mol10529	Cc1ccc(C(=O)O)cc1Cl
4.07	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
4.0700002	OCHEM	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
4.07000017166138	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
4.69999980926514	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Cl	Cc1cc(C(=O)[O-])ccc1Cl	mol10532	Cc1cc(C(=O)O)ccc1Cl
3.43	Datawarrior	0	-1	Cc1c(Cl)cccc1C(=O)O	Cc1c(Cl)cccc1C(=O)[O-]	mol10528	Cc1c(Cl)cccc1C(=O)O
3.4300001	OCHEM	0	-1	Cc1c(Cl)cccc1C(=O)O	Cc1c(Cl)cccc1C(=O)[O-]	mol10528	Cc1c(Cl)cccc1C(=O)O
3.4300000667572	QSARToolbox	0	-1	Cc1c(Cl)cccc1C(=O)O	Cc1c(Cl)cccc1C(=O)[O-]	mol10528	Cc1c(Cl)cccc1C(=O)O
3.62	Datawarrior	0	-1	Cc1ccc(I)cc1C(=O)O	Cc1ccc(I)cc1C(=O)[O-]	mol10549	Cc1ccc(I)cc1C(=O)O
3.6199999	OCHEM	0	-1	Cc1ccc(I)cc1C(=O)O	Cc1ccc(I)cc1C(=O)[O-]	mol10549	Cc1ccc(I)cc1C(=O)O
3.61999988555908	QSARToolbox	0	-1	Cc1ccc(I)cc1C(=O)O	Cc1ccc(I)cc1C(=O)[O-]	mol10549	Cc1ccc(I)cc1C(=O)O
3.79	Datawarrior	0	-1	Cc1cc(I)ccc1C(=O)O	Cc1cc(I)ccc1C(=O)[O-]	mol10550	Cc1cc(I)ccc1C(=O)O
3.78999996185303	QSARToolbox	0	-1	Cc1cc(I)ccc1C(=O)O	Cc1cc(I)ccc1C(=O)[O-]	mol10550	Cc1cc(I)ccc1C(=O)O
2.7	Datawarrior	0	-1	Cc1cccc(I)c1C(=O)O	Cc1cccc(I)c1C(=O)[O-]	mol10547	Cc1cccc(I)c1C(=O)O
2.70000004768372	QSARToolbox	0	-1	Cc1cccc(I)c1C(=O)O	Cc1cccc(I)c1C(=O)[O-]	mol10547	Cc1cccc(I)c1C(=O)O
3.26	Datawarrior	0	-1	Cc1c(I)cccc1C(=O)O	Cc1c(I)cccc1C(=O)[O-]	mol10548	Cc1c(I)cccc1C(=O)O
3.25999999046326	QSARToolbox	0	-1	Cc1c(I)cccc1C(=O)O	Cc1c(I)cccc1C(=O)[O-]	mol10548	Cc1c(I)cccc1C(=O)O
3.58	Datawarrior	0	-1	Cc1ccc(Br)cc1C(=O)O	Cc1ccc(Br)cc1C(=O)[O-]	mol10539	Cc1ccc(Br)cc1C(=O)O
3.5799999	OCHEM	0	-1	Cc1ccc(Br)cc1C(=O)O	Cc1ccc(Br)cc1C(=O)[O-]	mol10539	Cc1ccc(Br)cc1C(=O)O
3.57999992370605	QSARToolbox	0	-1	Cc1ccc(Br)cc1C(=O)O	Cc1ccc(Br)cc1C(=O)[O-]	mol10539	Cc1ccc(Br)cc1C(=O)O
3.77	Datawarrior	0	-1	Cc1cc(Br)ccc1C(=O)O	Cc1cc(Br)ccc1C(=O)[O-]	mol2574	Cc1cc(Br)ccc1C(=O)O
3.76999998092651	QSARToolbox	0	-1	Cc1cc(Br)ccc1C(=O)O	Cc1cc(Br)ccc1C(=O)[O-]	mol2574	Cc1cc(Br)ccc1C(=O)O
2.71	Datawarrior	0	-1	Cc1cccc(Br)c1C(=O)O	Cc1cccc(Br)c1C(=O)[O-]	mol10536	Cc1cccc(Br)c1C(=O)O
2.71000003814697	QSARToolbox	0	-1	Cc1cccc(Br)c1C(=O)O	Cc1cccc(Br)c1C(=O)[O-]	mol10536	Cc1cccc(Br)c1C(=O)O
3.96	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
3.29	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
3.96000003814697	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1Br	Cc1ccc(C(=O)[O-])cc1Br	mol10538	Cc1ccc(C(=O)O)cc1Br
4.03	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
4.0300002	OCHEM	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
4.03000020980835	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
4.30000019073486	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1Br	Cc1cc(C(=O)[O-])ccc1Br	mol10540	Cc1cc(C(=O)O)ccc1Br
3.36	Datawarrior	0	-1	Cc1c(Br)cccc1C(=O)O	Cc1c(Br)cccc1C(=O)[O-]	mol10537	Cc1c(Br)cccc1C(=O)O
3.3599999	OCHEM	0	-1	Cc1c(Br)cccc1C(=O)O	Cc1c(Br)cccc1C(=O)[O-]	mol10537	Cc1c(Br)cccc1C(=O)O
3.35999989509583	QSARToolbox	0	-1	Cc1c(Br)cccc1C(=O)O	Cc1c(Br)cccc1C(=O)[O-]	mol10537	Cc1c(Br)cccc1C(=O)O
6.3	Datawarrior	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.3000002	OCHEM	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.30000019073486	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
8.52999973297119	QSARToolbox	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
6.8	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S	COC(=O)c1ccccc1[S-]	mol14110	COC(=O)c1ccccc1S
3.27	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(Cl)c1	Cc1ccc(C(=O)[O-])c(Cl)c1	mol10525	Cc1ccc(C(=O)O)c(Cl)c1
3.26999998092651	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Cl)c1	Cc1ccc(C(=O)[O-])c(Cl)c1	mol10525	Cc1ccc(C(=O)O)c(Cl)c1
3.12	Datawarrior	0	-1	Cc1ccc(Cl)c(C(=O)O)c1	Cc1ccc(Cl)c(C(=O)[O-])c1	mol10526	Cc1ccc(Cl)c(C(=O)O)c1
3.1199999	OCHEM	0	-1	Cc1ccc(Cl)c(C(=O)O)c1	Cc1ccc(Cl)c(C(=O)[O-])c1	mol10526	Cc1ccc(Cl)c(C(=O)O)c1
3.11999988555908	QSARToolbox	0	-1	Cc1ccc(Cl)c(C(=O)O)c1	Cc1ccc(Cl)c(C(=O)[O-])c1	mol10526	Cc1ccc(Cl)c(C(=O)O)c1
3.2	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(I)c1	Cc1ccc(C(=O)[O-])c(I)c1	mol10545	Cc1ccc(C(=O)O)c(I)c1
3.20000004768372	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(I)c1	Cc1ccc(C(=O)[O-])c(I)c1	mol10545	Cc1ccc(C(=O)O)c(I)c1
2.95	Datawarrior	0	-1	Cc1ccc(I)c(C(=O)O)c1	Cc1ccc(I)c(C(=O)[O-])c1	mol10546	Cc1ccc(I)c(C(=O)O)c1
2.95000004768372	QSARToolbox	0	-1	Cc1ccc(I)c(C(=O)O)c1	Cc1ccc(I)c(C(=O)[O-])c1	mol10546	Cc1ccc(I)c(C(=O)O)c1
3.09	Datawarrior	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.0899999	OCHEM	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.08999991416931	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.90000009536743	QSARToolbox	0	-1	Cc1ccc(C(=O)O)c(Br)c1	Cc1ccc(C(=O)[O-])c(Br)c1	mol10534	Cc1ccc(C(=O)O)c(Br)c1
3.0	Datawarrior	0	-1	Cc1ccc(Br)c(C(=O)O)c1	Cc1ccc(Br)c(C(=O)[O-])c1	mol10535	Cc1ccc(Br)c(C(=O)O)c1
11.95	Datawarrior	0	-1	C=C(C)C1=C(O)C[C@@H](C)CC1	C=C(C)C1=C([O-])C[C@@H](C)CC1	mol14111	C=C(C)C1=C(O)CC(C)CC1
11.9499998092651	QSARToolbox	0	-1	C=C(C)C1=C(O)C[C@@H](C)CC1	C=C(C)C1=C([O-])C[C@@H](C)CC1	mol14111	C=C(C)C1=C(O)CC(C)CC1
10.35	Datawarrior	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.3999996185303	QSARToolbox	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.3500003814697	QSARToolbox	0	-1	Cc1ccc(C(C)C)cc1O	Cc1ccc(C(C)C)cc1[O-]	mol14112	Cc1ccc(C(C)C)cc1O
10.85	Datawarrior	0	-1	Cc1cccc(C(C)C)c1O	Cc1cccc(C(C)C)c1[O-]	mol11248	Cc1cccc(C(C)C)c1O
9.6	Datawarrior	0	-1	CCc1cc(O)cc(C)c1Cl	CCc1cc([O-])cc(C)c1Cl	mol14113	CCc1cc(O)cc(C)c1Cl
9.6000004	OCHEM	0	-1	CCc1cc(O)cc(C)c1Cl	CCc1cc([O-])cc(C)c1Cl	mol14113	CCc1cc(O)cc(C)c1Cl
9.60000038146973	QSARToolbox	0	-1	CCc1cc(O)cc(C)c1Cl	CCc1cc([O-])cc(C)c1Cl	mol14113	CCc1cc(O)cc(C)c1Cl
7.8	Datawarrior	0	-1	CC(=O)c1ccc(O)c(O)c1	CC(=O)c1ccc(O)c([O-])c1,CC(=O)c1ccc([O-])c(O)c1	mol14114	CC(=O)c1ccc(O)c(O)c1
7.8000002	OCHEM	0	-1	CC(=O)c1ccc(O)c(O)c1	CC(=O)c1ccc(O)c([O-])c1,CC(=O)c1ccc([O-])c(O)c1	mol14114	CC(=O)c1ccc(O)c(O)c1
7.80000019073486	QSARToolbox	0	-1	CC(=O)c1ccc(O)c(O)c1	CC(=O)c1ccc(O)c([O-])c1,CC(=O)c1ccc([O-])c(O)c1	mol14114	CC(=O)c1ccc(O)c(O)c1
4.32	Datawarrior	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
4.3200002	OCHEM	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
3.09999990463257	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
4.32000017166138	QSARToolbox	0	-1	Cc1ccc(C(=O)O)cc1O	Cc1ccc(C(=O)O)cc1[O-],Cc1ccc(C(=O)[O-])cc1O	mol10406	Cc1ccc(C(=O)O)cc1O
1.22	Datawarrior	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
1.32000005245209	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
0.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
1.38999998569489	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1	O=C([O-])C(=O)c1ccccc1	mol14115	O=C(O)C(=O)c1ccccc1
6.39	Datawarrior	-1	-2	[O-]C(O)=C(O)c1ccccc1,[O-]C(=C(O)O)c1ccccc1	[O-]C(O)=C([O-])c1ccccc1,[O-]C([O-])=C(O)c1ccccc1	mol14116	OC(O)=C(O)c1ccccc1
6.3899998664856	QSARToolbox	-1	-2	[O-]C(O)=C(O)c1ccccc1,[O-]C(=C(O)O)c1ccccc1	[O-]C(O)=C([O-])c1ccccc1,[O-]C([O-])=C(O)c1ccccc1	mol14116	OC(O)=C(O)c1ccccc1
6.62	AttenGpKa training set	-1	-2	[O-]C(O)=C(O)c1ccccc1,[O-]C(=C(O)O)c1ccccc1	[O-]C(O)=C([O-])c1ccccc1,[O-]C([O-])=C(O)c1ccccc1	mol14116	OC(O)=C(O)c1ccccc1
8.34	Datawarrior	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.47	OCHEM	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.5	OCHEM	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.3400002	OCHEM	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.34000015258789	QSARToolbox	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.47000026702881	QSARToolbox	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
8.346666667	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)cc1	COC(=O)c1ccc([O-])cc1	mol14117	COC(=O)c1ccc(O)cc1
4.68	Datawarrior	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
4.6799998	OCHEM	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
4.67999982833862	QSARToolbox	0	-1	Cc1cc(C(=O)O)ccc1O	Cc1cc(C(=O)[O-])ccc1O,Cc1cc(C(=O)O)ccc1[O-]	mol10409	Cc1cc(C(=O)O)ccc1O
4.18	Datawarrior	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
4.1799998	OCHEM	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc(CO)cc1	O=C([O-])c1ccc(CO)cc1	mol14118	O=C(O)c1ccc(CO)cc1
4.56	Datawarrior	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.5599999	OCHEM	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.55999994277954	QSARToolbox	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
4.5	AttenGpKa training set	0	-1	O=Cc1ccccc1C(=O)O	O=Cc1ccccc1C(=O)[O-]	mol14119	O=Cc1ccccc1C(=O)O
3.84	Datawarrior	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.8399999	OCHEM	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1CO	O=C([O-])c1ccccc1CO	mol14120	O=C(O)c1ccccc1CO
3.92	Datawarrior	0	-1	Cc1ccc(O)cc1C(=O)O	Cc1ccc(O)cc1C(=O)[O-],Cc1ccc([O-])cc1C(=O)O	mol10407	Cc1ccc(O)cc1C(=O)O
3.9200001	OCHEM	0	-1	Cc1ccc(O)cc1C(=O)O	Cc1ccc(O)cc1C(=O)[O-],Cc1ccc([O-])cc1C(=O)O	mol10407	Cc1ccc(O)cc1C(=O)O
3.92000007629395	QSARToolbox	0	-1	Cc1ccc(O)cc1C(=O)O	Cc1ccc(O)cc1C(=O)[O-],Cc1ccc([O-])cc1C(=O)O	mol10407	Cc1ccc(O)cc1C(=O)O
4.71	Datawarrior	0	-1	Cc1cc(O)ccc1C(=O)O	Cc1cc([O-])ccc1C(=O)O,Cc1cc(O)ccc1C(=O)[O-]	mol10408	Cc1cc(O)ccc1C(=O)O
4.71000003814697	QSARToolbox	0	-1	Cc1cc(O)ccc1C(=O)O	Cc1cc([O-])ccc1C(=O)O,Cc1cc(O)ccc1C(=O)[O-]	mol10408	Cc1cc(O)ccc1C(=O)O
5.3	Datawarrior	0	-1	CC[C@H]1C(=O)C=C(C)OC1=O	[CH2-]C1=CC(=O)[C@H](CC)C(=O)O1,CC[c-]1c(=O)cc(C)oc1=O	mol14121	CCC1C(=O)C=C(C)OC1=O
5.3000002	OCHEM	0	-1	CC[C@H]1C(=O)C=C(C)OC1=O	[CH2-]C1=CC(=O)[C@H](CC)C(=O)O1,CC[c-]1c(=O)cc(C)oc1=O	mol14121	CCC1C(=O)C=C(C)OC1=O
3.83	Datawarrior	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
3.8299999	OCHEM	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
3.82999992370605	QSARToolbox	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
3.78	AttenGpKa training set	0	-1	Cc1c(O)cccc1C(=O)O	Cc1c([O-])cccc1C(=O)O,Cc1c(O)cccc1C(=O)[O-]	mol10405	Cc1c(O)cccc1C(=O)O
4.5	Datawarrior	0	-1	COCC1=C(C(=O)O)CCC1	COCC1=C(C(=O)[O-])CCC1	mol14122	COCC1=C(C(=O)O)CCC1
3.2	Datawarrior	0	-1	O=C(O)c1cccc(=O)cc1	O=C([O-])c1cccc(=O)cc1	mol14123	O=C(O)c1cccc(=O)cc1
9.66	Datawarrior	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
9.6599998	OCHEM	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
9.65999984741211	QSARToolbox	0	-1	OCc1cccc(CO)c1O	[O-]c1c(CO)cccc1CO	mol14124	OCc1cccc(CO)c1O
7.91	Datawarrior	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
7.912	OCHEM	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
7.9099998	OCHEM	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
7.90999984741211	QSARToolbox	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
7.91200017929077	QSARToolbox	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
8.013333333	AttenGpKa training set	0	-1	COc1cccc(C=O)c1O	COc1cccc(C=O)c1[O-]	mol14125	COc1cccc(C=O)c1O
10.09	Datawarrior	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
9.80000019073486	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
10.1999998092651	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
9.97999954223633	QSARToolbox	0	-1	COc1cccc(OC)c1O	COc1cccc(OC)c1[O-]	mol14126	COc1cccc(OC)c1O
9.79	Datawarrior	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.3999996185303	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.4499998092651	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
9.84000015258789	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.0799999237061	QSARToolbox	0	-1	COc1cc(CO)ccc1O	COc1cc(CO)ccc1[O-]	mol14127	COc1cc(CO)ccc1O
10.68	Datawarrior	0	-1	CCOC(=O)[C@H]1CCCC1=O	CCOC(=O)[C@H]1CC[CH-]C1=O,CCOC(=O)[C-]1CCCC1=O	mol14128	CCOC(=O)C1CCCC1=O
10.26	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1CCCC1=O	CCOC(=O)[C@H]1CC[CH-]C1=O,CCOC(=O)[C-]1CCCC1=O	mol14128	CCOC(=O)C1CCCC1=O
8.89	Datawarrior	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.889	OCHEM	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.8900003	OCHEM	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.89000034332275	QSARToolbox	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.88899993896484	QSARToolbox	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
8.876666667	AttenGpKa training set	0	-1	COc1ccc(C=O)cc1O	COc1ccc(C=O)cc1[O-]	mol14129	COc1ccc(C=O)cc1O
7.83	Datawarrior	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
7.8299999	OCHEM	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
7.82999992370606	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(O)cc1	CS(=O)(=O)c1ccc([O-])cc1	mol10200	CS(=O)(=O)c1ccc(O)cc1
3.0	Datawarrior	0	-1	CC(=O)c1ccc(C(=O)O)s1	CC(=O)c1ccc(C(=O)[O-])s1	mol14135	CC(=O)c1ccc(C(=O)O)s1
3.45	Datawarrior	0	-1	CCn1nc(CC(=O)[O-])n[nH+]1,CCn1nnc(CC(=O)O)n1,CCn1nnc(CC(=O)[O-])[nH+]1,CCn1n[nH+]c(CC(=O)[O-])n1	CCn1nnc(CC(=O)[O-])n1	mol14136	CCn1nnc(CC(=O)O)n1
3.45000004768372	QSARToolbox	0	-1	CCn1nc(CC(=O)[O-])n[nH+]1,CCn1nnc(CC(=O)O)n1,CCn1nnc(CC(=O)[O-])[nH+]1,CCn1n[nH+]c(CC(=O)[O-])n1	CCn1nnc(CC(=O)[O-])n1	mol14136	CCn1nnc(CC(=O)O)n1
2.85	Datawarrior	0	-1	CCn1n[nH+]nc1CC(=O)[O-],CCn1nnnc1CC(=O)O,CCn1nn[nH+]c1CC(=O)[O-],CCn1[nH+]nnc1CC(=O)[O-]	CCn1nnnc1CC(=O)[O-]	mol14137	CCn1nnnc1CC(=O)O
2.8499999	OCHEM	0	-1	CCn1n[nH+]nc1CC(=O)[O-],CCn1nnnc1CC(=O)O,CCn1nn[nH+]c1CC(=O)[O-],CCn1[nH+]nnc1CC(=O)[O-]	CCn1nnnc1CC(=O)[O-]	mol14137	CCn1nnnc1CC(=O)O
2.84999990463257	QSARToolbox	0	-1	CCn1n[nH+]nc1CC(=O)[O-],CCn1nnnc1CC(=O)O,CCn1nn[nH+]c1CC(=O)[O-],CCn1[nH+]nnc1CC(=O)[O-]	CCn1nnnc1CC(=O)[O-]	mol14137	CCn1nnnc1CC(=O)O
8.4	Datawarrior	0	-1	N[C@@H](Cc1n[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH]n1)C(=O)O,[NH3+][C@@H](Cc1nc[nH]n1)C(=O)[O-]	N[C@@H](Cc1nc[nH]n1)C(=O)[O-],N[C@@H](Cc1nc[n-]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
10.7	Datawarrior	-1	-2	N[C@@H](Cc1nc[nH]n1)C(=O)[O-],N[C@@H](Cc1nc[n-]n1)C(=O)O	N[C@@H](Cc1nc[n-]n1)C(=O)[O-]	mol14138	NC(Cc1nc[nH]n1)C(=O)O
2.1	Datawarrior	2	1	[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)O,[NH3+][C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH][nH+]1)C(=O)O,N[C@@H](Cc1n[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1nc[nH]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
2.0999999	OCHEM	2	1	[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)O,[NH3+][C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)[O-],N[C@@H](Cc1nc[nH][nH+]1)C(=O)O,N[C@@H](Cc1n[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1nc[nH]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
7.8	Datawarrior	0	-1	CNc1nnc(S(N)(=O)=O)s1	CNc1nnc(S([NH-])(=O)=O)s1	mol14139	CNc1nnc(S(N)(=O)=O)s1
7.8000002	OCHEM	0	-1	CNc1nnc(S(N)(=O)=O)s1	CNc1nnc(S([NH-])(=O)=O)s1	mol14139	CNc1nnc(S(N)(=O)=O)s1
9.77	Datawarrior	1	0	Cc1cc(C)c(C[NH3+])cc1N,Cc1cc(C)c(CN)cc1[NH3+]	Cc1cc(C)c(CN)cc1N	mol14140	Cc1cc(C)c(CN)cc1N
4.57	Datawarrior	2	1	Cc1cc(C)c(C[NH3+])cc1[NH3+]	Cc1cc(C)c(C[NH3+])cc1N,Cc1cc(C)c(CN)cc1[NH3+]	mol14140	Cc1cc(C)c(CN)cc1N
9.7700005	OCHEM	1	0	Cc1cc(C)c(C[NH3+])cc1N,Cc1cc(C)c(CN)cc1[NH3+]	Cc1cc(C)c(CN)cc1N	mol14140	Cc1cc(C)c(CN)cc1N
10.18	Datawarrior	1	0	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	NCCCCc1ccncc1	mol14141	NCCCCc1ccncc1
5.81	Datawarrior	2	1	[NH3+]CCCCc1cc[nH+]cc1	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	mol14141	NCCCCc1ccncc1
5.80999994277954	QSARToolbox	2	1	[NH3+]CCCCc1cc[nH+]cc1	[NH3+]CCCCc1ccncc1,NCCCCc1cc[nH+]cc1	mol14141	NCCCCc1ccncc1
10.16	Datawarrior	1	0	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	NCCCCc1cccnc1	mol14142	NCCCCc1cccnc1
5.52	Datawarrior	2	1	[NH3+]CCCCc1ccc[nH+]c1	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	mol14142	NCCCCc1cccnc1
5.51999998092651	QSARToolbox	2	1	[NH3+]CCCCc1ccc[nH+]c1	NCCCCc1ccc[nH+]c1,[NH3+]CCCCc1cccnc1	mol14142	NCCCCc1cccnc1
10.3	Datawarrior	1	0	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	NCCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.56	Datawarrior	2	1	[NH3+]CCCCc1cccc[nH+]1	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.55999994277954	QSARToolbox	2	1	[NH3+]CCCCc1cccc[nH+]1	NCCCCc1cccc[nH+]1,[NH3+]CCCCc1ccccn1	mol14143	NCCCCc1ccccn1
5.17	Datawarrior	1	0	CCc1c(C)[nH+]nc(C)c1C,CCc1c(C)n[nH+]c(C)c1C	CCc1c(C)nnc(C)c1C	mol14144	CCc1c(C)nnc(C)c1C
5.1700001	OCHEM	1	0	CCc1c(C)[nH+]nc(C)c1C,CCc1c(C)n[nH+]c(C)c1C	CCc1c(C)nnc(C)c1C	mol14144	CCc1c(C)nnc(C)c1C
5.17000007629395	QSARToolbox	1	0	CCc1c(C)[nH+]nc(C)c1C,CCc1c(C)n[nH+]c(C)c1C	CCc1c(C)nnc(C)c1C	mol14144	CCc1c(C)nnc(C)c1C
7.2	Datawarrior	1	0	[NH3+]NCCCc1ccccc1,N[NH2+]CCCc1ccccc1	NNCCCc1ccccc1	mol14145	NNCCCc1ccccc1
7.1999998	OCHEM	1	0	[NH3+]NCCCc1ccccc1,N[NH2+]CCCc1ccccc1	NNCCCc1ccccc1	mol14145	NNCCCc1ccccc1
7.19999980926514	QSARToolbox	1	0	[NH3+]NCCCc1ccccc1,N[NH2+]CCCc1ccccc1	NNCCCc1ccccc1	mol14145	NNCCCc1ccccc1
9.0	Datawarrior	1	0	CN(C)/C=[NH+]/c1ccccc1	CN(C)/C=N/c1ccccc1	mol14146	CN(C)/C=N/c1ccccc1
7.2	Datawarrior	1	0	CCCCCCn1cc[nH+]c1	CCCCCCn1ccnc1	mol14147	CCCCCCn1ccnc1
7.1999998	OCHEM	1	0	CCCCCCn1cc[nH+]c1	CCCCCCn1ccnc1	mol14147	CCCCCCn1ccnc1
7.19999980926514	QSARToolbox	1	0	CCCCCCn1cc[nH+]c1	CCCCCCn1ccnc1	mol14147	CCCCCCn1ccnc1
12.0	Datawarrior	0	-1	NC(=S)Nc1cccc(Cl)c1	NC(=S)[N-]c1cccc(Cl)c1,[NH-]C(=S)Nc1cccc(Cl)c1	mol14148	NC(=S)Nc1cccc(Cl)c1
12.3	Datawarrior	0	-1	NC(=S)Nc1ccc(Cl)cc1	NC(=S)[N-]c1ccc(Cl)cc1,[NH-]C(=S)Nc1ccc(Cl)cc1	mol14149	NC(=S)Nc1ccc(Cl)cc1
12.3000001907349	QSARToolbox	0	-1	NC(=S)Nc1ccc(Cl)cc1	NC(=S)[N-]c1ccc(Cl)cc1,[NH-]C(=S)Nc1ccc(Cl)cc1	mol14149	NC(=S)Nc1ccc(Cl)cc1
12.35	Datawarrior	0	-1	NC(=S)Nc1ccc(Br)cc1	[NH-]C(=S)Nc1ccc(Br)cc1,NC(=S)[N-]c1ccc(Br)cc1	mol14150	NC(=S)Nc1ccc(Br)cc1
12.3500003814697	QSARToolbox	0	-1	NC(=S)Nc1ccc(Br)cc1	[NH-]C(=S)Nc1ccc(Br)cc1,NC(=S)[N-]c1ccc(Br)cc1	mol14150	NC(=S)Nc1ccc(Br)cc1
0.86	Datawarrior	1	0	NC(=[SH+])NCc1ccccc1	NC(=S)NCc1ccccc1	mol14151	NC(=S)NCc1ccccc1
0.86000001	OCHEM	1	0	NC(=[SH+])NCc1ccccc1	NC(=S)NCc1ccccc1	mol14151	NC(=S)NCc1ccccc1
0.860000014305115	QSARToolbox	1	0	NC(=[SH+])NCc1ccccc1	NC(=S)NCc1ccccc1	mol14151	NC(=S)NCc1ccccc1
7.14	Datawarrior	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
7.1399999	OCHEM	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
7.1399998664856	QSARToolbox	1	0	CSC(=[NH2+])Nc1ccccc1	CSC(=N)Nc1ccccc1	mol14152	CSC(=N)Nc1ccccc1
8.49	Datawarrior	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
4.27	Datawarrior	0	-1	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.4899998	OCHEM	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
9.18000030517578	QSARToolbox	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
-1.53	AttenGpKa training set	1	0	O=C(O)c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
2.93	AttenGpKa training set	0	-1	O=C(O)c1nc[nH]c1C(=O)O,O=C(O)c1[nH]c[nH+]c1C(=O)[O-],O=C([O-])c1[nH]c[nH+]c1C(=O)O	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.04	AttenGpKa training set	-1	-2	O=C(O)c1nc[nH]c1C(=O)[O-],O=C([O-])c1nc[nH]c1C(=O)O,O=C([O-])c1[nH]c[nH+]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)O	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	mol14153	O=C(O)c1nc[nH]c1C(=O)O
13.42	AttenGpKa training set	-2	-3	O=C([O-])c1nc[nH]c1C(=O)[O-],O=C(O)c1nc[n-]c1C(=O)[O-],O=C([O-])c1nc[n-]c1C(=O)O	O=C([O-])c1nc[n-]c1C(=O)[O-]	mol14153	O=C(O)c1nc[nH]c1C(=O)O
8.98	Datawarrior	0	-1	CC(=O)c1cc(C(C)=O)[nH]n1	CC(=O)c1cc(C(C)=O)[n-]n1	mol14154	CC(=O)c1cc(C(C)=O)[nH]n1
8.9799995	OCHEM	0	-1	CC(=O)c1cc(C(C)=O)[nH]n1	CC(=O)c1cc(C(C)=O)[n-]n1	mol14154	CC(=O)c1cc(C(C)=O)[nH]n1
9.12	Datawarrior	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
9.1199999	OCHEM	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
9.10999965667725	QSARToolbox	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
9.11	AttenGpKa training set	0	-1	NC(=O)c1ccc([NH3+])cc1[O-],NC(=O)c1ccc(N)cc1O	NC(=O)c1ccc(N)cc1[O-]	mol14155	NC(=O)c1ccc(N)cc1O
10.7	Datawarrior	0	-1	[O-]N=C1CCCCC/C1=[NH+]\O,ON=C1CCCCC/C1=N\O	[O-]N=C1CCCCC/C1=N\O	mol14158	ON=C1CCCCC/C1=N\O
12.3	Datawarrior	-1	-2	[O-]N=C1CCCCC/C1=N\O	[O-]N=C1CCCCC/C1=N\[O-]	mol14158	ON=C1CCCCC/C1=N\O
4.9	Datawarrior	1	0	O=N/C(=[NH+]/O)c1ccccc1	O=N/C(=N/O)c1ccccc1	mol14159	O=N/C(=N/O)c1ccccc1
3.8	Datawarrior	1	0	ONC(=[NH+]O)c1ccccc1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
10.7	Datawarrior	0	-1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	[O-]NC(=NO)c1ccccc1,[O-]N=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
3.79999995231628	QSARToolbox	1	0	ONC(=[NH+]O)c1ccccc1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
10.6999998092651	QSARToolbox	0	-1	[O-]NC(=[NH+]O)c1ccccc1,ON=C(NO)c1ccccc1	[O-]NC(=NO)c1ccccc1,[O-]N=C(NO)c1ccccc1	mol14160	ON=C(NO)c1ccccc1
8.59	Datawarrior	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
8.5900002	OCHEM	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
8.59000015258789	QSARToolbox	1	0	[NH3+]Cc1ccccc1[N+](=O)[O-]	NCc1ccccc1[N+](=O)[O-]	mol14161	NCc1ccccc1[N+](=O)[O-]
4.88	Datawarrior	0	-1	Cc1ccc(N[N+](=O)[O-])cc1	Cc1ccc([N-][N+](=O)[O-])cc1	mol14162	Cc1ccc(N[N+](=O)[O-])cc1
4.8800001	OCHEM	0	-1	Cc1ccc(N[N+](=O)[O-])cc1	Cc1ccc([N-][N+](=O)[O-])cc1	mol14162	Cc1ccc(N[N+](=O)[O-])cc1
4.65999984741211	QSARToolbox	0	-1	Cc1ccc(N[N+](=O)[O-])cc1	Cc1ccc([N-][N+](=O)[O-])cc1	mol14162	Cc1ccc(N[N+](=O)[O-])cc1
3.04	Datawarrior	1	0	CCOC(=O)c1cnc([NH3+])s1,CCOC(=O)c1c[nH+]c(N)s1	CCOC(=O)c1cnc(N)s1	mol14164	CCOC(=O)c1cnc(N)s1
3.03999996185303	QSARToolbox	1	0	CCOC(=O)c1cnc([NH3+])s1,CCOC(=O)c1c[nH+]c(N)s1	CCOC(=O)c1cnc(N)s1	mol14164	CCOC(=O)c1cnc(N)s1
-0.3	Datawarrior	1	0	[NH3+]c1ccc([N+](=O)[O-])c(F)c1	Nc1ccc([N+](=O)[O-])c(F)c1	mol14165	Nc1ccc([N+](=O)[O-])c(F)c1
-0.30000001	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])c(F)c1	Nc1ccc([N+](=O)[O-])c(F)c1	mol14165	Nc1ccc([N+](=O)[O-])c(F)c1
5.21	Datawarrior	1	0	NC(=O)CCc1ccc[nH+]c1	NC(=O)CCc1cccnc1	mol14166	NC(=O)CCc1cccnc1
5.21000003814697	QSARToolbox	1	0	NC(=O)CCc1ccc[nH+]c1	NC(=O)CCc1cccnc1	mol14166	NC(=O)CCc1cccnc1
10.5	Datawarrior	0	-1	C=CCc1c(C)[nH+]n(C)c1[O-],C=CCc1c(C)nn(C)c1O	C=CCc1c(C)nn(C)c1[O-]	mol14167	C=CCc1c(C)nn(C)c1O
4.46	Datawarrior	1	0	CC(=O)Nc1ccc([NH3+])cc1	CC(=O)Nc1ccc(N)cc1	mol14168	CC(=O)Nc1ccc(N)cc1
3.94000005722046	QSARToolbox	1	0	CC(=O)Nc1ccc([NH3+])cc1	CC(=O)Nc1ccc(N)cc1	mol14168	CC(=O)Nc1ccc(N)cc1
5.58	Datawarrior	1	0	NC(=O)CCc1cc[nH+]cc1	NC(=O)CCc1ccncc1	mol14169	NC(=O)CCc1ccncc1
5.5799999	OCHEM	1	0	NC(=O)CCc1cc[nH+]cc1	NC(=O)CCc1ccncc1	mol14169	NC(=O)CCc1ccncc1
5.57999992370606	QSARToolbox	1	0	NC(=O)CCc1cc[nH+]cc1	NC(=O)CCc1ccncc1	mol14169	NC(=O)CCc1ccncc1
5.09	Datawarrior	1	0	NC(=O)CCc1cccc[nH+]1	NC(=O)CCc1ccccn1	mol14170	NC(=O)CCc1ccccn1
5.0900002	OCHEM	1	0	NC(=O)CCc1cccc[nH+]1	NC(=O)CCc1ccccn1	mol14170	NC(=O)CCc1ccccn1
5.09000015258789	QSARToolbox	1	0	NC(=O)CCc1cccc[nH+]1	NC(=O)CCc1ccccn1	mol14170	NC(=O)CCc1ccccn1
8.12	Datawarrior	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
8.1199999	OCHEM	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
8.52999973297119	QSARToolbox	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
6.28000020980835	QSARToolbox	1	0	[NH3+]CC(=O)Nc1ccccc1	NCC(=O)Nc1ccccc1	mol14171	NCC(=O)Nc1ccccc1
2.4	Datawarrior	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
2.4000001	OCHEM	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
2.40000009536743	QSARToolbox	1	0	CCNC(=O)c1cccc[nH+]1	CCNC(=O)c1ccccn1	mol14172	CCNC(=O)c1ccccn1
8.6	Datawarrior	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
8.6000004	OCHEM	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
8.60000038146973	QSARToolbox	1	0	CCNC(=O)[C@@H]1CCCC[NH2+]1	CCNC(=O)[C@@H]1CCCCN1	mol14173	CCNC(=O)C1CCCCN1
7.12	Datawarrior	1	0	CC(=O)/[NH+]=c1\ccccn1C	CC(=O)/N=c1\ccccn1C	mol14174	CC(=O)/N=c1\ccccn1C
8.32	Datawarrior	0	-1	C[C@@H](/N=N/O)c1ccccc1	C[C@@H](/N=N/[O-])c1ccccc1	mol14175	CC(/N=N/O)c1ccccc1
8.3199997	OCHEM	0	-1	C[C@@H](/N=N/O)c1ccccc1	C[C@@H](/N=N/[O-])c1ccccc1	mol14175	CC(/N=N/O)c1ccccc1
8.31999969482422	QSARToolbox	0	-1	C[C@@H](/N=N/O)c1ccccc1	C[C@@H](/N=N/[O-])c1ccccc1	mol14175	CC(/N=N/O)c1ccccc1
9.77	Datawarrior	1	0	COc1ccc([NH3+])cc1CN,COc1ccc(N)cc1C[NH3+]	COc1ccc(N)cc1CN	mol14176	COc1ccc(N)cc1CN
5.24	Datawarrior	2	1	COc1ccc([NH3+])cc1C[NH3+]	COc1ccc([NH3+])cc1CN,COc1ccc(N)cc1C[NH3+]	mol14176	COc1ccc(N)cc1CN
9.7700005	OCHEM	1	0	COc1ccc([NH3+])cc1CN,COc1ccc(N)cc1C[NH3+]	COc1ccc(N)cc1CN	mol14176	COc1ccc(N)cc1CN
9.77	Datawarrior	1	0	COc1ccc(C[NH3+])cc1N,COc1ccc(CN)cc1[NH3+]	COc1ccc(CN)cc1N	mol14177	COc1ccc(CN)cc1N
4.16	Datawarrior	2	1	COc1ccc(C[NH3+])cc1[NH3+]	COc1ccc(C[NH3+])cc1N,COc1ccc(CN)cc1[NH3+]	mol14177	COc1ccc(CN)cc1N
9.7700005	OCHEM	1	0	COc1ccc(C[NH3+])cc1N,COc1ccc(CN)cc1[NH3+]	COc1ccc(CN)cc1N	mol14177	COc1ccc(CN)cc1N
10.5	Datawarrior	0	-1	CCCc1c(C)[nH]n(C)c1=O	CCCc1c(C)[n-]n(C)c1=O	mol14178	CCCc1c(C)[nH]n(C)c1=O
4.37	Datawarrior	1	0	Cc1cc(N(C)C)cc[n+]1O,Cc1cc([NH+](C)C)cc[n+]1[O-]	Cc1cc(N(C)C)cc[n+]1[O-]	mol14181	Cc1cc(N(C)C)cc[n+]1O
4.3699999	OCHEM	1	0	Cc1cc(N(C)C)cc[n+]1O,Cc1cc([NH+](C)C)cc[n+]1[O-]	Cc1cc(N(C)C)cc[n+]1[O-]	mol14181	Cc1cc(N(C)C)cc[n+]1O
-0.61	Datawarrior	1	0	Cc1cc(C#N)cc(C)[n+]1O	Cc1cc(C#N)cc(C)[n+]1[O-]	mol14182	Cc1cc(C#N)cc(C)[n+]1O
-0.61000001	OCHEM	1	0	Cc1cc(C#N)cc(C)[n+]1O	Cc1cc(C#N)cc(C)[n+]1[O-]	mol14182	Cc1cc(C#N)cc(C)[n+]1O
0.9	Datawarrior	1	0	CSc1[nH+]c(C)cc(=O)n1C	CSc1nc(C)cc(=O)n1C	mol4152	CSc1nc(C)cc(=O)n1C
0.89999998	OCHEM	1	0	CSc1[nH+]c(C)cc(=O)n1C	CSc1nc(C)cc(=O)n1C	mol4152	CSc1nc(C)cc(=O)n1C
0.9	Datawarrior	1	0	CCSc1[nH+]ccc([O-])[n+]1C,CCSc1nccc(O)[n+]1C	CCSc1nccc([O-])[n+]1C	mol14183	CCSc1nccc(O)[n+]1C
0.89999998	OCHEM	1	0	CCSc1[nH+]ccc([O-])[n+]1C,CCSc1nccc(O)[n+]1C	CCSc1nccc([O-])[n+]1C	mol14183	CCSc1nccc(O)[n+]1C
8.85	Datawarrior	0	-1	CC(=O)N[C@H]1CC(=O)NC1=O	CC(=O)[N-][C@H]1CC(=O)NC1=O,CC(=O)N[C@H]1CC(=O)[N-]C1=O	mol9755	CC(=O)NC1CC(=O)NC1=O
8.8500004	OCHEM	0	-1	CC(=O)N[C@H]1CC(=O)NC1=O	CC(=O)[N-][C@H]1CC(=O)NC1=O,CC(=O)N[C@H]1CC(=O)[N-]C1=O	mol9755	CC(=O)NC1CC(=O)NC1=O
0.65	Datawarrior	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
0.64999998	OCHEM	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
0.649999976158142	QSARToolbox	1	0	O=[N+]([O-])c1ccc([NH2+]O)cc1	O=[N+]([O-])c1ccc(NO)cc1	mol14184	O=[N+]([O-])c1ccc(NO)cc1
7.32	Datawarrior	0	-1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	O=C(O)[C@@H](O)Cc1c[n-]cn1,O=C([O-])[C@@H](O)Cc1c[nH]cn1	mol14185	O=C(O)C(O)Cc1c[nH]cn1
2.99	Datawarrior	1	0	O=C(O)[C@@H](O)Cc1c[nH]c[nH+]1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	mol14185	O=C(O)C(O)Cc1c[nH]cn1
7.3200002	OCHEM	0	-1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	O=C(O)[C@@H](O)Cc1c[n-]cn1,O=C([O-])[C@@H](O)Cc1c[nH]cn1	mol14185	O=C(O)C(O)Cc1c[nH]cn1
2.86	Datawarrior	0	-1	CCN(c1nnn[nH]1)[N+](=O)[O-]	CCN(c1nnn[n-]1)[N+](=O)[O-]	mol14186	CCN(c1nnn[nH]1)[N+](=O)[O-]
2.8599999	OCHEM	0	-1	CCN(c1nnn[nH]1)[N+](=O)[O-]	CCN(c1nnn[n-]1)[N+](=O)[O-]	mol14186	CCN(c1nnn[nH]1)[N+](=O)[O-]
2.85999989509583	QSARToolbox	0	-1	CCN(c1nnn[nH]1)[N+](=O)[O-]	CCN(c1nnn[n-]1)[N+](=O)[O-]	mol14186	CCN(c1nnn[nH]1)[N+](=O)[O-]
2.02	Datawarrior	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
2.74000000953674	QSARToolbox	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
1.29999995231628	QSARToolbox	0	-1	CCn1nnnc1N[N+](=O)[O-]	CCn1nnnc1[N-][N+](=O)[O-]	mol14187	CCn1nnnc1N[N+](=O)[O-]
10.63	Datawarrior	1	0	CC(C)[C@H]1CC[C@H](C)C[C@@H]1[NH3+]	CC(C)[C@H]1CC[C@H](C)C[C@@H]1N	mol14188	CC(C)[C@H]1CC[C@H](C)C[C@@H]1N
10.52	Datawarrior	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N	mol2388	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N
10.35	OCHEM	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N	mol2388	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N
10.5200004577637	QSARToolbox	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N	mol2388	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N
10.04	Datawarrior	1	0	CC[NH2+]Cc1ccc(C)cc1	CCNCc1ccc(C)cc1	mol14189	CCNCc1ccc(C)cc1
4.84	Datawarrior	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.8400002	OCHEM	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.43	OCHEM	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.42999982833862	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.67000007629395	QSARToolbox	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
6.19	AttenGpKa training set	1	0	CC(C)C[NH2+]c1ccccc1	CC(C)CNc1ccccc1	mol1057	CC(C)CNc1ccccc1
4.57	Datawarrior	1	0	C=C[C@@H](C)[NH2+]c1ccccc1	C=C[C@@H](C)Nc1ccccc1	mol14190	C=CC(C)Nc1ccccc1
4.5700002	OCHEM	1	0	C=C[C@@H](C)[NH2+]c1ccccc1	C=C[C@@H](C)Nc1ccccc1	mol14190	C=CC(C)Nc1ccccc1
5.47	Datawarrior	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.4699998	OCHEM	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
8.77999973297119	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.21999979019165	QSARToolbox	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
5.24	AttenGpKa training set	1	0	CC[C@@H](C)[NH2+]c1ccccc1	CC[C@@H](C)Nc1ccccc1	mol14191	CCC(C)Nc1ccccc1
3.25	Datawarrior	1	0	C#C[C@@H](C)[NH2+]c1ccccc1	C#C[C@@H](C)Nc1ccccc1	mol14192	C#CC(C)Nc1ccccc1
5.67	Datawarrior	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.6700001	OCHEM	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.76	Hunt	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.67000007629395	QSARToolbox	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
5.64	AttenGpKa training set	1	0	CCC[NH+](C)c1ccccc1	CCCN(C)c1ccccc1	mol2412	CCCN(C)c1ccccc1
10.13	Datawarrior	1	0	CC(C)([NH3+])Cc1ccccc1	CC(C)(N)Cc1ccccc1	mol14193	CC(C)(N)Cc1ccccc1
10.1300001144409	QSARToolbox	1	0	CC(C)([NH3+])Cc1ccccc1	CC(C)(N)Cc1ccccc1	mol14193	CC(C)(N)Cc1ccccc1
8.71	Datawarrior	1	0	Cc1ccccc1C[NH+](C)C	Cc1ccccc1CN(C)C	mol14194	Cc1ccccc1CN(C)C
8.71000003814697	QSARToolbox	1	0	Cc1ccccc1C[NH+](C)C	Cc1ccccc1CN(C)C	mol14194	Cc1ccccc1CN(C)C
11.06	Datawarrior	0	-1	CC(=S)Nc1ccc(Cl)cc1	CC(=S)[N-]c1ccc(Cl)cc1	mol14195	CC(=S)Nc1ccc(Cl)cc1
11.0600004196167	QSARToolbox	0	-1	CC(=S)Nc1ccc(Cl)cc1	CC(=S)[N-]c1ccc(Cl)cc1	mol14195	CC(=S)Nc1ccc(Cl)cc1
13.0	Datawarrior	0	-1	CC(=S)NCc1ccccc1	CC(=S)[N-]Cc1ccccc1	mol14196	CC(=S)NCc1ccccc1
-2.3	Datawarrior	1	0	CN(C)C(=[SH+])c1ccccc1	CN(C)C(=S)c1ccccc1	mol14197	CN(C)C(=S)c1ccccc1
4.68	Datawarrior	1	0	Cc1cccc([NH2+]CCS)c1	Cc1cccc(NCCS)c1,Cc1cccc([NH2+]CC[S-])c1	mol14198	Cc1cccc(NCCS)c1
4.6799998	OCHEM	1	0	Cc1cccc([NH2+]CCS)c1	Cc1cccc(NCCS)c1,Cc1cccc([NH2+]CC[S-])c1	mol14198	Cc1cccc(NCCS)c1
9.3100004196167	QSARToolbox	0	-1	Cc1cccc(NCCS)c1,Cc1cccc([NH2+]CC[S-])c1	Cc1cccc(NCC[S-])c1	mol14198	Cc1cccc(NCCS)c1
5.08	Datawarrior	1	0	Cc1ccc([NH2+]CCS)cc1	Cc1ccc(NCCS)cc1,Cc1ccc([NH2+]CC[S-])cc1	mol14199	Cc1ccc(NCCS)cc1
5.0799999	OCHEM	1	0	Cc1ccc([NH2+]CCS)cc1	Cc1ccc(NCCS)cc1,Cc1ccc([NH2+]CC[S-])cc1	mol14199	Cc1ccc(NCCS)cc1
8.92000007629395	QSARToolbox	0	-1	Cc1ccc(NCCS)cc1,Cc1ccc([NH2+]CC[S-])cc1	Cc1ccc(NCC[S-])cc1	mol14199	Cc1ccc(NCCS)cc1
9.6	Datawarrior	0	-1	Cc1ccccc1[NH2+]CC[S-],Cc1ccccc1NCCS	Cc1ccccc1NCC[S-]	mol14200	Cc1ccccc1NCCS
9.6000004	OCHEM	0	-1	Cc1ccccc1[NH2+]CC[S-],Cc1ccccc1NCCS	Cc1ccccc1NCC[S-]	mol14200	Cc1ccccc1NCCS
9.60000038146973	QSARToolbox	0	-1	Cc1ccccc1[NH2+]CC[S-],Cc1ccccc1NCCS	Cc1ccccc1NCC[S-]	mol14200	Cc1ccccc1NCCS
6.05	Datawarrior	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
6.0500002	OCHEM	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
7.94999980926514	QSARToolbox	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
6.04	AttenGpKa training set	1	0	CCSC(=[NH2+])c1ccccc1	CCSC(=N)c1ccccc1	mol14201	CCSC(=N)c1ccccc1
6.42	Datawarrior	1	0	C/[NH+]=C(/SC)c1ccccc1	C/N=C(/SC)c1ccccc1	mol14202	C/N=C(/SC)c1ccccc1
10.28	Datawarrior	0	-1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	[S-]CCNCc1ccccc1	mol14203	SCCNCc1ccccc1
7.86	Datawarrior	1	0	SCC[NH2+]Cc1ccccc1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	mol14203	SCCNCc1ccccc1
7.8600001	OCHEM	1	0	SCC[NH2+]Cc1ccccc1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	mol14203	SCCNCc1ccccc1
7.8600001335144	QSARToolbox	1	0	SCC[NH2+]Cc1ccccc1	[S-]CC[NH2+]Cc1ccccc1,SCCNCc1ccccc1	mol14203	SCCNCc1ccccc1
2.68	Datawarrior	0	-1	O=C(O)c1sccc1[N+](=O)[O-]	O=C([O-])c1sccc1[N+](=O)[O-]	mol14204	O=C(O)c1sccc1[N+](=O)[O-]
2.6800001	OCHEM	0	-1	O=C(O)c1sccc1[N+](=O)[O-]	O=C([O-])c1sccc1[N+](=O)[O-]	mol14204	O=C(O)c1sccc1[N+](=O)[O-]
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1sccc1[N+](=O)[O-]	O=C([O-])c1sccc1[N+](=O)[O-]	mol14204	O=C(O)c1sccc1[N+](=O)[O-]
3.24	Datawarrior	0	-1	O=C(O)c1csc([N+](=O)[O-])c1	O=C([O-])c1csc([N+](=O)[O-])c1	mol14205	O=C(O)c1csc([N+](=O)[O-])c1
3.14000010490417	QSARToolbox	0	-1	O=C(O)c1csc([N+](=O)[O-])c1	O=C([O-])c1csc([N+](=O)[O-])c1	mol14205	O=C(O)c1csc([N+](=O)[O-])c1
3.34999990463257	QSARToolbox	0	-1	O=C(O)c1csc([N+](=O)[O-])c1	O=C([O-])c1csc([N+](=O)[O-])c1	mol14205	O=C(O)c1csc([N+](=O)[O-])c1
3.72	Datawarrior	1	0	COc1ccc([NH2+]CO)cc1	COc1ccc(NCO)cc1	mol14206	COc1ccc(NCO)cc1
3.72000002861023	QSARToolbox	1	0	COc1ccc([NH2+]CO)cc1	COc1ccc(NCO)cc1	mol14206	COc1ccc(NCO)cc1
9.7	Datawarrior	0	-1	CC1(C)C(=O)NC(=O)C1(C)C	CC1(C)C(=O)[N-]C(=O)C1(C)C	mol10698	CC1(C)C(=O)NC(=O)C1(C)C
9.6999998	OCHEM	0	-1	CC1(C)C(=O)NC(=O)C1(C)C	CC1(C)C(=O)[N-]C(=O)C1(C)C	mol10698	CC1(C)C(=O)NC(=O)C1(C)C
9.69999980926514	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)C1(C)C	CC1(C)C(=O)[N-]C(=O)C1(C)C	mol10698	CC1(C)C(=O)NC(=O)C1(C)C
8.89	Datawarrior	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.8900003	OCHEM	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.89000034332275	QSARToolbox	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.88	AttenGpKa training set	0	-1	CONC(=O)c1ccccc1	CO[N-]C(=O)c1ccccc1	mol14207	CONC(=O)c1ccccc1
8.07	Datawarrior	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
8.0699997	OCHEM	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
7.86999988555908	QSARToolbox	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
8.27999973297119	QSARToolbox	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
8.59	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccccc1	CN([O-])C(=O)c1ccccc1	mol14208	CN(O)C(=O)c1ccccc1
9.5	Datawarrior	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
9.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
9.63	OCHEM	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
9.52	OCHEM	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
0.0	Baltruschat ChEMBL	1	0	CC(=[OH+])Nc1ccc(O)cc1	CC(=O)Nc1ccc(O)cc1	mol2320	CC(=O)Nc1ccc(O)cc1
9.58	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(O)cc1	CC(=O)Nc1ccc([O-])cc1	mol2320	CC(=O)Nc1ccc(O)cc1
-1.6	Datawarrior	1	0	COc1ccc(C(N)=[OH+])cc1	COc1ccc(C(N)=O)cc1	mol3440	COc1ccc(C(N)=O)cc1
-1.43	AttenGpKa training set	1	0	COc1ccc(C(N)=[OH+])cc1	COc1ccc(C(N)=O)cc1	mol3440	COc1ccc(C(N)=O)cc1
13.05	Datawarrior	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
13.1000003814697	QSARToolbox	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
13.0500001907349	QSARToolbox	-1	-2	O=C(NC[O-])c1ccccc1,O=C([N-]CO)c1ccccc1	O=C([N-]C[O-])c1ccccc1	mol14209	O=C(NCO)c1ccccc1
8.03	Datawarrior	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
8.0299997	OCHEM	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
8.02999973297119	QSARToolbox	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
8.0	AttenGpKa training set	0	-1	CNC(=O)c1ccccc1O	CNC(=O)c1ccccc1[O-]	mol14210	CNC(=O)c1ccccc1O
3.6	Datawarrior	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.5999999	OCHEM	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.598	OCHEM	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.58999991416931	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.59999990463257	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.60999989509583	QSARToolbox	0	-1	N#Cc1cccc(C(=O)O)c1	N#Cc1cccc(C(=O)[O-])c1	mol882	N#Cc1cccc(C(=O)O)c1
3.53	Datawarrior	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.54999995231628	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.5699999332428	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.50999999046326	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.53999996185303	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
3.5	QSARToolbox	0	-1	N#Cc1ccc(C(=O)O)cc1	N#Cc1ccc(C(=O)[O-])cc1	mol2042	N#Cc1ccc(C(=O)O)cc1
8.05	Datawarrior	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
8.0500002	OCHEM	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
9.3	AttenGpKa training set	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
7.3	AttenGpKa training set	0	-1	NCC(=O)c1ccc(O)cc1,[NH3+]CC(=O)c1ccc([O-])cc1	NCC(=O)c1ccc([O-])cc1	mol14211	NCC(=O)c1ccc(O)cc1
8.31	Datawarrior	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
8.30000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
8.25	AttenGpKa training set	0	-1	O=C(/C=N/O)c1ccccc1	O=C(/C=N/[O-])c1ccccc1	mol14212	O=C(/C=N/O)c1ccccc1
4.42	Datawarrior	1	0	COc1ccc(CO[NH3+])cc1	COc1ccc(CON)cc1	mol14213	COc1ccc(CON)cc1
4.4200001	OCHEM	1	0	COc1ccc(CO[NH3+])cc1	COc1ccc(CON)cc1	mol14213	COc1ccc(CON)cc1
4.42000007629395	QSARToolbox	1	0	COc1ccc(CO[NH3+])cc1	COc1ccc(CON)cc1	mol14213	COc1ccc(CON)cc1
3.86	Datawarrior	0	-1	N#C[C@H]1CCCC[C@@H]1C(=O)O	N#C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol14214	N#C[C@H]1CCCC[C@@H]1C(=O)O
3.87	OCHEM	0	-1	N#C[C@H]1CCCC[C@@H]1C(=O)O	N#C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol14214	N#C[C@H]1CCCC[C@@H]1C(=O)O
3.85999989509583	QSARToolbox	0	-1	N#C[C@H]1CCCC[C@@H]1C(=O)O	N#C[C@H]1CCCC[C@@H]1C(=O)[O-]	mol14214	N#C[C@H]1CCCC[C@@H]1C(=O)O
10.98	Datawarrior	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
10.9200000762939	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
11.0500001907349	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
11.1599998474121	QSARToolbox	0	-1	COc1ccc(/C=N/O)cc1	COc1ccc(/C=N/[O-])cc1	mol14215	COc1ccc(/C=N/O)cc1
8.04	Datawarrior	0	-1	CC1=CC(=O)C=C(C)C1=NO	CC1=CC(=O)C=C(C)C1=N[O-]	mol14216	CC1=CC(=O)C=C(C)C1=NO
8.03999996185303	QSARToolbox	0	-1	CC1=CC(=O)C=C(C)C1=NO	CC1=CC(=O)C=C(C)C1=N[O-]	mol14216	CC1=CC(=O)C=C(C)C1=NO
10.59	Datawarrior	0	-1	COc1cccc(/C=N/O)c1	COc1cccc(/C=N/[O-])c1	mol14217	COc1cccc(/C=N/O)c1
10.5900001525879	QSARToolbox	0	-1	COc1cccc(/C=N/O)c1	COc1cccc(/C=N/[O-])c1	mol14217	COc1cccc(/C=N/O)c1
10.89	Datawarrior	0	-1	COc1ccccc1/C=N/O	COc1ccccc1/C=N/[O-]	mol14218	COc1ccccc1/C=N/O
10.8900003433228	QSARToolbox	0	-1	COc1ccccc1/C=N/O	COc1ccccc1/C=N/[O-]	mol14218	COc1ccccc1/C=N/O
8.08	Datawarrior	0	-1	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	Cc1cnc(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
4.1	Datawarrior	1	0	Cc1c[nH+]c(C)c(O)c1C=O	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
8.0799999	OCHEM	0	-1	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	Cc1cnc(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
4.0999999	OCHEM	1	0	Cc1c[nH+]c(C)c(O)c1C=O	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
8.14000034332275	QSARToolbox	0	-1	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	Cc1cnc(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
4.17000007629395	QSARToolbox	1	0	Cc1c[nH+]c(C)c(O)c1C=O	Cc1cnc(C)c(O)c1C=O,Cc1c[nH+]c(C)c([O-])c1C=O	mol14219	Cc1cnc(C)c(O)c1C=O
6.66	Datawarrior	1	0	CC(=O)CC[NH+]1CCOCC1	CC(=O)CCN1CCOCC1	mol14220	CC(=O)CCN1CCOCC1
6.6599998	OCHEM	1	0	CC(=O)CC[NH+]1CCOCC1	CC(=O)CCN1CCOCC1	mol14220	CC(=O)CCN1CCOCC1
6.71999979019165	QSARToolbox	1	0	CC(=O)CC[NH+]1CCOCC1	CC(=O)CCN1CCOCC1	mol14220	CC(=O)CCN1CCOCC1
3.72	Datawarrior	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
3.93	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
3.38000011444092	QSARToolbox	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
3.725	AttenGpKa training set	1	0	COc1ccc(OC)c([NH3+])c1	COc1ccc(OC)c(N)c1	mol1673	COc1ccc(OC)c(N)c1
8.45	Datawarrior	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
8.39	OCHEM	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
8.4499998	OCHEM	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
8.44999980926514	QSARToolbox	1	0	COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol14221	COC(=O)C1CCCN(C)C1
2.01	Datawarrior	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol14226	C[N+]1(CC(=O)O)CCCCC1
1.9099999666214	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol14226	C[N+]1(CC(=O)O)CCCCC1
3.2	Datawarrior	1	0	Cc1cccc([NH3+])c1C(=O)O	Cc1cccc([NH3+])c1C(=O)[O-],Cc1cccc(N)c1C(=O)O	mol10635	Cc1cccc(N)c1C(=O)O
3.20000004768372	QSARToolbox	1	0	Cc1cccc([NH3+])c1C(=O)O	Cc1cccc([NH3+])c1C(=O)[O-],Cc1cccc(N)c1C(=O)O	mol10635	Cc1cccc(N)c1C(=O)O
10.57	Datawarrior	1	0	C[n+]1ccccc1C(C)(O)O	C[n+]1ccccc1C(C)([O-])O,[CH2-][n+]1ccccc1C(C)(O)O	mol14227	C[n+]1ccccc1C(C)(O)O
10.5699996948242	QSARToolbox	1	0	C[n+]1ccccc1C(C)(O)O	C[n+]1ccccc1C(C)([O-])O,[CH2-][n+]1ccccc1C(C)(O)O	mol14227	C[n+]1ccccc1C(C)(O)O
9.04	Datawarrior	0	-1	NS(=O)(=O)c1cccc(Cl)c1	[NH-]S(=O)(=O)c1cccc(Cl)c1	mol14229	NS(=O)(=O)c1cccc(Cl)c1
9.42	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc(Cl)c1	[NH-]S(=O)(=O)c1cccc(Cl)c1	mol14229	NS(=O)(=O)c1cccc(Cl)c1
9.34	Datawarrior	0	-1	NS(=O)(=O)c1ccc(F)cc1	[NH-]S(=O)(=O)c1ccc(F)cc1	mol14230	NS(=O)(=O)c1ccc(F)cc1
9.3400002	OCHEM	0	-1	NS(=O)(=O)c1ccc(F)cc1	[NH-]S(=O)(=O)c1ccc(F)cc1	mol14230	NS(=O)(=O)c1ccc(F)cc1
9.665	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(F)cc1	[NH-]S(=O)(=O)c1ccc(F)cc1	mol14230	NS(=O)(=O)c1ccc(F)cc1
6.42	Datawarrior	0	-1	CCC1(CC)SC(=O)NC1=O	CCC1(CC)SC(=O)[N-]C1=O	mol14231	CCC1(CC)SC(=O)NC1=O
6.4200001	OCHEM	0	-1	CCC1(CC)SC(=O)NC1=O	CCC1(CC)SC(=O)[N-]C1=O	mol14231	CCC1(CC)SC(=O)NC1=O
6.42000007629395	QSARToolbox	0	-1	CCC1(CC)SC(=O)NC1=O	CCC1(CC)SC(=O)[N-]C1=O	mol14231	CCC1(CC)SC(=O)NC1=O
9.51	Datawarrior	0	-1	Cc1cccc(S(N)(=O)=O)c1	Cc1cccc(S([NH-])(=O)=O)c1	mol14232	Cc1cccc(S(N)(=O)=O)c1
9.5100002	OCHEM	0	-1	Cc1cccc(S(N)(=O)=O)c1	Cc1cccc(S([NH-])(=O)=O)c1	mol14232	Cc1cccc(S(N)(=O)=O)c1
9.785	AttenGpKa training set	0	-1	Cc1cccc(S(N)(=O)=O)c1	Cc1cccc(S([NH-])(=O)=O)c1	mol14232	Cc1cccc(S(N)(=O)=O)c1
6.25	Datawarrior	0	-1	CCC[C@H]1N[C@@H](C(=O)O)CS1,CCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CCC[C@H]1N[C@@H](C(=O)[O-])CS1	mol14235	CCCC1NC(C(=O)O)CS1
6.13	AttenGpKa training set	0	-1	CCC[C@H]1N[C@@H](C(=O)O)CS1,CCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CCC[C@H]1N[C@@H](C(=O)[O-])CS1	mol14235	CCCC1NC(C(=O)O)CS1
5.7	Datawarrior	1	0	OCCCCc1ccc[nH+]c1	OCCCCc1cccnc1	mol14236	OCCCCc1cccnc1
5.6999998	OCHEM	1	0	OCCCCc1ccc[nH+]c1	OCCCCc1cccnc1	mol14236	OCCCCc1cccnc1
5.69999980926514	QSARToolbox	1	0	OCCCCc1ccc[nH+]c1	OCCCCc1cccnc1	mol14236	OCCCCc1cccnc1
1.6	Datawarrior	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
1.65	OCHEM	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
1.62	OCHEM	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
1.60000002384186	QSARToolbox	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
0.235	AttenGpKa training set	1	0	C[NH+](C)c1ccc(C=O)cc1	CN(C)c1ccc(C=O)cc1	mol2404	CN(C)c1ccc(C=O)cc1
7.3	Datawarrior	1	0	Cc1cc(CO)c(C)c(C)[nH+]1	Cc1cc(CO)c(C)c(C)n1	mol14237	Cc1cc(CO)c(C)c(C)n1
7.3000002	OCHEM	1	0	Cc1cc(CO)c(C)c(C)[nH+]1	Cc1cc(CO)c(C)c(C)n1	mol14237	Cc1cc(CO)c(C)c(C)n1
4.53	Datawarrior	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.5300002	OCHEM	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.53000020980835	QSARToolbox	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.6	AttenGpKa training set	1	0	OCCC[NH2+]c1ccccc1	OCCCNc1ccccc1	mol14238	OCCCNc1ccccc1
4.05	Datawarrior	1	0	COCC[NH2+]c1ccccc1	COCCNc1ccccc1	mol14239	COCCNc1ccccc1
4.0500002	OCHEM	1	0	COCC[NH2+]c1ccccc1	COCCNc1ccccc1	mol14239	COCCNc1ccccc1
4.05000019073486	QSARToolbox	1	0	COCC[NH2+]c1ccccc1	COCCNc1ccccc1	mol14239	COCCNc1ccccc1
3.73	Datawarrior	1	0	Cc1ccc([NH+](C)CO)cc1	Cc1ccc(N(C)CO)cc1	mol14240	Cc1ccc(N(C)CO)cc1
3.73000001907349	QSARToolbox	1	0	Cc1ccc([NH+](C)CO)cc1	Cc1ccc(N(C)CO)cc1	mol14240	Cc1ccc(N(C)CO)cc1
6.01	Datawarrior	1	0	OCCCCc1cc[nH+]cc1	OCCCCc1ccncc1	mol14241	OCCCCc1ccncc1
6.0100002	OCHEM	1	0	OCCCCc1cc[nH+]cc1	OCCCCc1ccncc1	mol14241	OCCCCc1ccncc1
6.01000022888184	QSARToolbox	1	0	OCCCCc1cc[nH+]cc1	OCCCCc1ccncc1	mol14241	OCCCCc1ccncc1
9.79	Datawarrior	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
9.78999996185303	QSARToolbox	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
9.92	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1	COc1ccc(CCN)cc1	mol14242	COc1ccc(CCN)cc1
8.21	Datawarrior	0	-1	Cc1cc(O)cc(C)c1C#N	Cc1cc([O-])cc(C)c1C#N	mol1423	Cc1cc(O)cc(C)c1C#N
8.21000003814697	QSARToolbox	0	-1	Cc1cc(O)cc(C)c1C#N	Cc1cc([O-])cc(C)c1C#N	mol1423	Cc1cc(O)cc(C)c1C#N
5.83	Datawarrior	1	0	OCCCCc1cccc[nH+]1	OCCCCc1ccccn1	mol14243	OCCCCc1ccccn1
5.8299999	OCHEM	1	0	OCCCCc1cccc[nH+]1	OCCCCc1ccccn1	mol14243	OCCCCc1ccccn1
5.82999992370606	QSARToolbox	1	0	OCCCCc1cccc[nH+]1	OCCCCc1ccccn1	mol14243	OCCCCc1ccccn1
9.06	Datawarrior	1	0	Cc1ccc([C@@H](O)C[NH3+])cc1	Cc1ccc([C@@H](O)CN)cc1	mol14244	Cc1ccc(C(O)CN)cc1
9.0600004	OCHEM	1	0	Cc1ccc([C@@H](O)C[NH3+])cc1	Cc1ccc([C@@H](O)CN)cc1	mol14244	Cc1ccc(C(O)CN)cc1
9.0600004196167	QSARToolbox	1	0	Cc1ccc([C@@H](O)C[NH3+])cc1	Cc1ccc([C@@H](O)CN)cc1	mol14244	Cc1ccc(C(O)CN)cc1
8.81	Datawarrior	1	0	C[C@H]([NH3+])[C@H](O)c1ccccc1	C[C@H](N)[C@H](O)c1ccccc1	mol14245	C[C@H](N)[C@H](O)c1ccccc1
9.05	AttenGpKa training set	1	0	C[C@H]([NH3+])[C@H](O)c1ccccc1	C[C@H](N)[C@H](O)c1ccccc1	mol14245	C[C@H](N)[C@H](O)c1ccccc1
10.89	Datawarrior	0	-1	O/N=C\C=C\c1ccccc1	[O-]/N=C\C=C\c1ccccc1	mol14246	O/N=C\C=C\c1ccccc1
10.55	Datawarrior	0	-1	O/N=C/C=C/c1ccccc1	[O-]/N=C/C=C/c1ccccc1	mol14247	O/N=C/C=C/c1ccccc1
8.3	Datawarrior	1	0	[NH3+]CCC(=O)c1ccccc1	NCCC(=O)c1ccccc1	mol14248	NCCC(=O)c1ccccc1
8.3000002	OCHEM	1	0	[NH3+]CCC(=O)c1ccccc1	NCCC(=O)c1ccccc1	mol14248	NCCC(=O)c1ccccc1
5.69999980926514	QSARToolbox	1	0	[NH3+]CCC(=O)c1ccccc1	NCCC(=O)c1ccccc1	mol14248	NCCC(=O)c1ccccc1
7.1	Datawarrior	1	0	Cc1cc(C)c(CO)c(C)[nH+]1	Cc1cc(C)c(CO)c(C)n1	mol14249	Cc1cc(C)c(CO)c(C)n1
7.0999999	OCHEM	1	0	Cc1cc(C)c(CO)c(C)[nH+]1	Cc1cc(C)c(CO)c(C)n1	mol14249	Cc1cc(C)c(CO)c(C)n1
4.89	Datawarrior	1	0	C[NH+](CCO)c1ccccc1	CN(CCO)c1ccccc1	mol14250	CN(CCO)c1ccccc1
4.8899999	OCHEM	1	0	C[NH+](CCO)c1ccccc1	CN(CCO)c1ccccc1	mol14250	CN(CCO)c1ccccc1
4.8899998664856	QSARToolbox	1	0	C[NH+](CCO)c1ccccc1	CN(CCO)c1ccccc1	mol14250	CN(CCO)c1ccccc1
4.32	Datawarrior	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol14251	Cc1ccc([N+](C)(C)O)cc1
4.3200002	OCHEM	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol14251	Cc1ccc([N+](C)(C)O)cc1
4.245	AttenGpKa training set	1	0	Cc1ccc([N+](C)(C)O)cc1	Cc1ccc([N+](C)(C)[O-])cc1	mol14251	Cc1ccc([N+](C)(C)O)cc1
4.78	Datawarrior	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol14252	Cc1ccccc1[N+](C)(C)O
4.7800002	OCHEM	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol14252	Cc1ccccc1[N+](C)(C)O
4.61	AttenGpKa training set	1	0	Cc1ccccc1[N+](C)(C)O	Cc1ccccc1[N+](C)(C)[O-]	mol14252	Cc1ccccc1[N+](C)(C)O
8.68	Datawarrior	1	0	CC[NH+]1CC(O[Si](C)(C)C)C1	CCN1CC(O[Si](C)(C)C)C1	mol14253	CCN1CC(O[Si](C)(C)C)C1
8.6800003	OCHEM	1	0	CC[NH+]1CC(O[Si](C)(C)C)C1	CCN1CC(O[Si](C)(C)C)C1	mol14253	CCN1CC(O[Si](C)(C)C)C1
8.68000030517578	QSARToolbox	1	0	CC[NH+]1CC(O[Si](C)(C)C)C1	CCN1CC(O[Si](C)(C)C)C1	mol14253	CCN1CC(O[Si](C)(C)C)C1
11.74	Datawarrior	0	-1	COc1ccc(NC=S)cc1	COc1ccc([N-]C=S)cc1	mol14254	COc1ccc(NC=S)cc1
11.7399997711182	QSARToolbox	0	-1	COc1ccc(NC=S)cc1	COc1ccc([N-]C=S)cc1	mol14254	COc1ccc(NC=S)cc1
9.04	Datawarrior	1	0	[NH3+]C[C@@H](O)c1ccc(Cl)cc1	NC[C@@H](O)c1ccc(Cl)cc1	mol14255	NCC(O)c1ccc(Cl)cc1
9.03999996185303	QSARToolbox	1	0	[NH3+]C[C@@H](O)c1ccc(Cl)cc1	NC[C@@H](O)c1ccc(Cl)cc1	mol14255	NCC(O)c1ccc(Cl)cc1
1.42	Datawarrior	0	-1	N#Cc1ccc(C(=O)S)cc1	N#Cc1ccc(C(=O)[S-])cc1	mol14256	N#Cc1ccc(C(=O)S)cc1
1.43	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)S)cc1	N#Cc1ccc(C(=O)[S-])cc1	mol14256	N#Cc1ccc(C(=O)S)cc1
3.02	Datawarrior	1	0	C[NH+](CO)c1ccc(Cl)cc1	CN(CO)c1ccc(Cl)cc1	mol14257	CN(CO)c1ccc(Cl)cc1
3.01999998092651	QSARToolbox	1	0	C[NH+](CO)c1ccc(Cl)cc1	CN(CO)c1ccc(Cl)cc1	mol14257	CN(CO)c1ccc(Cl)cc1
6.08	Datawarrior	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
6.0799999	OCHEM	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
6.07999992370606	QSARToolbox	0	-1	CC(=O)Nc1ccc(S)cc1	CC(=O)Nc1ccc([S-])cc1	mol14258	CC(=O)Nc1ccc(S)cc1
2.06	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])o1	O=C([O-])c1ccc([N+](=O)[O-])o1	mol14259	O=C(O)c1ccc([N+](=O)[O-])o1
2.0599999	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])o1	O=C([O-])c1ccc([N+](=O)[O-])o1	mol14259	O=C(O)c1ccc([N+](=O)[O-])o1
2.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])o1	O=C([O-])c1ccc([N+](=O)[O-])o1	mol14259	O=C(O)c1ccc([N+](=O)[O-])o1
3.7	Datawarrior	0	-1	O=Cc1cccnc1C(=O)O,O=Cc1ccc[nH+]c1C(=O)[O-]	O=Cc1cccnc1C(=O)[O-]	mol14260	O=Cc1cccnc1C(=O)O
3.21	Datawarrior	0	-1	CC(=O)N1CCC[C@@H]1C(=O)O	CC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14261	CC(=O)N1CCCC1C(=O)O
7.39	Datawarrior	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.3899999	OCHEM	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.36999988555908	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
9.72000026702881	QSARToolbox	-1	-2	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	O=C(N[O-])c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.40000009536743	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.42999982833862	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.32000017166138	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.38000011444092	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.32999992370606	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
7.40999984741211	QSARToolbox	0	-1	O=C(NO)c1ccccc1O	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
9.56999969482422	QSARToolbox	-1	-2	O=C(N[O-])c1ccccc1O,O=C(NO)c1ccccc1[O-]	O=C(N[O-])c1ccccc1[O-]	mol10151	O=C(NO)c1ccccc1O
8.05	Datawarrior	0	-1	O/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c(O)c1,[O-]c1cc(O)ccc1/C=[NH+]/O	[O-]c1cc(O)ccc1/C=N/O,[O-]/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c([O-])c1,[O-]c1ccc(/C=N/O)c(O)c1	mol14262	O/N=C/c1ccc(O)cc1O
9.94	AttenGpKa training set	-1	-2	[O-]c1cc(O)ccc1/C=N/O,[O-]/N=C/c1ccc(O)cc1O,[O-]c1ccc(/C=[NH+]/O)c([O-])c1,[O-]c1ccc(/C=N/O)c(O)c1	[O-]/N=C/c1ccc([O-])cc1O,[O-]/N=C/c1ccc(O)cc1[O-],[O-]c1ccc(/C=N/O)c([O-])c1	mol14262	O/N=C/c1ccc(O)cc1O
12.95	Datawarrior	-1	-2	COc1ccc[nH+]c1C([O-])[O-],COc1cccnc1C([O-])O,COc1cccnc1[C-](O)O	COc1cccnc1[C-]([O-])O,COc1cccnc1C([O-])[O-]	mol14263	COc1cccnc1C(O)O
5.7	Datawarrior	0	-1	CCC1(CC)OC(=O)NC1=O	CCC1(CC)OC(=O)[N-]C1=O	mol14264	CCC1(CC)OC(=O)NC1=O
5.6999998	OCHEM	0	-1	CCC1(CC)OC(=O)NC1=O	CCC1(CC)OC(=O)[N-]C1=O	mol14264	CCC1(CC)OC(=O)NC1=O
5.69999980926514	QSARToolbox	0	-1	CCC1(CC)OC(=O)NC1=O	CCC1(CC)OC(=O)[N-]C1=O	mol14264	CCC1(CC)OC(=O)NC1=O
11.7	Datawarrior	0	-1	COc1cnccc1C(O)O	COc1c[nH+]ccc1C([O-])[O-],COc1cnccc1C([O-])O	mol14265	COc1cnccc1C(O)O
2.8	Datawarrior	1	0	CC1(C)CCC(C(=O)O)=[N+]1O	CC1(C)CCC(C(=O)O)=[N+]1[O-],CC1(C)CCC(C(=O)[O-])=[N+]1O	mol14266	CC1(C)CCC(C(=O)O)=[N+]1[O-]
7.1	Datawarrior	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
7.2	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
7.0999999	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
7.09999990463257	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1O	Cc1cc([N+](=O)[O-])ccc1[O-]	mol14267	Cc1cc([N+](=O)[O-])ccc1O
7.65	Datawarrior	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
7.6500001	OCHEM	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
7.65000009536743	QSARToolbox	0	-1	Cc1cc(O)ccc1[N+](=O)[O-]	Cc1cc([O-])ccc1[N+](=O)[O-]	mol14268	Cc1cc(O)ccc1[N+](=O)[O-]
5.13	Datawarrior	0	-1	Cc1[nH+]c(C(=O)O)ccc1[O-],Cc1nc(C(=O)O)ccc1O,Cc1[nH+]c(C(=O)[O-])ccc1O	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
9.49	Datawarrior	-1	-2	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	Cc1nc(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
9.4899998	OCHEM	-1	-2	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	Cc1nc(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
5.1300001	OCHEM	0	-1	Cc1[nH+]c(C(=O)O)ccc1[O-],Cc1nc(C(=O)O)ccc1O,Cc1[nH+]c(C(=O)[O-])ccc1O	Cc1nc(C(=O)[O-])ccc1O,Cc1nc(C(=O)O)ccc1[O-],Cc1[nH+]c(C(=O)[O-])ccc1[O-]	mol14269	Cc1nc(C(=O)O)ccc1O
2.94	Datawarrior	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol14270	CC(=O)N1CSCC1C(=O)O
2.9400001	OCHEM	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol14270	CC(=O)N1CSCC1C(=O)O
2.96	AttenGpKa training set	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol14270	CC(=O)N1CSCC1C(=O)O
6.36	Datawarrior	0	-1	O=[N+]([O-])c1cc(Br)ccc1O	O=[N+]([O-])c1cc(Br)ccc1[O-]	mol14271	O=[N+]([O-])c1cc(Br)ccc1O
6.3600001	OCHEM	0	-1	O=[N+]([O-])c1cc(Br)ccc1O	O=[N+]([O-])c1cc(Br)ccc1[O-]	mol14271	O=[N+]([O-])c1cc(Br)ccc1O
6.3600001335144	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)ccc1O	O=[N+]([O-])c1cc(Br)ccc1[O-]	mol14271	O=[N+]([O-])c1cc(Br)ccc1O
10.47	Datawarrior	0	-1	O=[N+]([O-])c1ccccc1[Se]O	O=[N+]([O-])c1ccccc1[Se][O-]	mol14272	O=[N+]([O-])c1ccccc1[Se]O
8.38	Datawarrior	0	-1	CCn1nnnc1NC(C)=O	CCn1nnnc1[N-]C(C)=O	mol14273	CCn1nnnc1NC(C)=O
8.3800001	OCHEM	0	-1	CCn1nnnc1NC(C)=O	CCn1nnnc1[N-]C(C)=O	mol14273	CCn1nnnc1NC(C)=O
2.2	Datawarrior	1	0	N[C@H](Cn1ccc[nH+]1)C(=O)O,[NH3+][C@H](Cn1ccc[nH+]1)C(=O)[O-],[NH3+][C@H](Cn1cccn1)C(=O)O	N[C@H](Cn1ccc[nH+]1)C(=O)[O-],[NH3+][C@H](Cn1cccn1)C(=O)[O-],N[C@H](Cn1cccn1)C(=O)O	mol9763	NC(Cn1cccn1)C(=O)O
0.48	Datawarrior	1	0	C[NH+](C)c1ncc([N+](=O)[O-])s1,CN(C)c1[nH+]cc([N+](=O)[O-])s1	CN(C)c1ncc([N+](=O)[O-])s1	mol14274	CN(C)c1ncc([N+](=O)[O-])s1
0.47999999	OCHEM	1	0	C[NH+](C)c1ncc([N+](=O)[O-])s1,CN(C)c1[nH+]cc([N+](=O)[O-])s1	CN(C)c1ncc([N+](=O)[O-])s1	mol14274	CN(C)c1ncc([N+](=O)[O-])s1
0.479999989271164	QSARToolbox	1	0	C[NH+](C)c1ncc([N+](=O)[O-])s1,CN(C)c1[nH+]cc([N+](=O)[O-])s1	CN(C)c1ncc([N+](=O)[O-])s1	mol14274	CN(C)c1ncc([N+](=O)[O-])s1
3.56	Datawarrior	1	0	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	NNC(=O)c1ccc(N)cc1	mol5265	NNC(=O)c1ccc(N)cc1
2.05	Datawarrior	2	1	[NH3+]NC(=O)c1ccc([NH3+])cc1	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	mol5265	NNC(=O)c1ccc(N)cc1
3.5599999	OCHEM	1	0	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	NNC(=O)c1ccc(N)cc1	mol5265	NNC(=O)c1ccc(N)cc1
2.04999995231628	QSARToolbox	2	1	[NH3+]NC(=O)c1ccc([NH3+])cc1	NNC(=O)c1ccc([NH3+])cc1,Nc1ccc(C(=O)N[NH3+])cc1	mol5265	NNC(=O)c1ccc(N)cc1
12.45	Datawarrior	0	-1	NNC(=O)c1cccc(N)c1	N[N-]C(=O)c1cccc(N)c1	mol5261	NNC(=O)c1cccc(N)c1
3.75	Datawarrior	1	0	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	NNC(=O)c1cccc(N)c1	mol5261	NNC(=O)c1cccc(N)c1
2.57	Datawarrior	2	1	[NH3+]NC(=O)c1cccc([NH3+])c1	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	mol5261	NNC(=O)c1cccc(N)c1
3.1600001	OCHEM	2	1	[NH3+]NC(=O)c1cccc([NH3+])c1	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	mol5261	NNC(=O)c1cccc(N)c1
2.5699999332428	QSARToolbox	2	1	[NH3+]NC(=O)c1cccc([NH3+])c1	Nc1cccc(C(=O)N[NH3+])c1,NNC(=O)c1cccc([NH3+])c1	mol5261	NNC(=O)c1cccc(N)c1
12.8	Datawarrior	0	-1	NNC(=O)c1ccccc1N	[NH-]c1ccccc1C(=O)NN,N[N-]C(=O)c1ccccc1N	mol5257	NNC(=O)c1ccccc1N
3.47	Datawarrior	1	0	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	NNC(=O)c1ccccc1N	mol5257	NNC(=O)c1ccccc1N
1.85	Datawarrior	2	1	[NH3+]NC(=O)c1ccccc1[NH3+]	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	mol5257	NNC(=O)c1ccccc1N
1.85000002384186	QSARToolbox	2	1	[NH3+]NC(=O)c1ccccc1[NH3+]	Nc1ccccc1C(=O)N[NH3+],NNC(=O)c1ccccc1[NH3+]	mol5257	NNC(=O)c1ccccc1N
4.5	Datawarrior	2	1	[NH2+]=C(NO)c1ccccc1[NH3+]	Nc1ccccc1C(=[NH2+])NO,N=C(NO)c1ccccc1[NH3+],[NH2+]=C(N[O-])c1ccccc1[NH3+]	mol6040	N=C(NO)c1ccccc1N
2.2	Datawarrior	2	1	[NH2+]=C(NO)c1ccccc1[NH3+]	Nc1ccccc1C(=[NH2+])NO,N=C(NO)c1ccccc1[NH3+],[NH2+]=C(N[O-])c1ccccc1[NH3+]	mol6040	N=C(NO)c1ccccc1N
2.20000004768372	QSARToolbox	2	1	[NH2+]=C(NO)c1ccccc1[NH3+]	Nc1ccccc1C(=[NH2+])NO,N=C(NO)c1ccccc1[NH3+],[NH2+]=C(N[O-])c1ccccc1[NH3+]	mol6040	N=C(NO)c1ccccc1N
7.94	Datawarrior	2	1	C1C[C@H]2C[C@@H]1[NH2+][NH2+]2	C1C[C@@H]2C[C@H]1N[NH2+]2	mol14275	C1CC2CC1NN2
7.9400001	OCHEM	2	1	C1C[C@H]2C[C@@H]1[NH2+][NH2+]2	C1C[C@@H]2C[C@H]1N[NH2+]2	mol14275	C1CC2CC1NN2
9.3	Datawarrior	1	0	[NH3+][C@]12CC[C@H](C1)C2	N[C@]12CC[C@H](C1)C2	mol14276	NC12CCC(C1)C2
9.3000002	OCHEM	1	0	[NH3+][C@]12CC[C@H](C1)C2	N[C@]12CC[C@H](C1)C2	mol14276	NC12CCC(C1)C2
3.24	Datawarrior	0	-1	CCCCCCP(=O)(O)CCCCCC	CCCCCCP(=O)([O-])CCCCCC	mol14277	CCCCCCP(=O)(O)CCCCCC
3.24000000953674	QSARToolbox	0	-1	CCCCCCP(=O)(O)CCCCCC	CCCCCCP(=O)([O-])CCCCCC	mol14277	CCCCCCP(=O)(O)CCCCCC
4.78	Datawarrior	0	-1	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)O	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)[O-]	mol14278	CCCC(C(CC)CO)C(CC)C(=O)O
4.7800002	OCHEM	0	-1	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)O	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)[O-]	mol14278	CCCC(C(CC)CO)C(CC)C(=O)O
4.78000020980835	QSARToolbox	0	-1	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)O	CCC[C@H]([C@@H](CC)CO)[C@@H](CC)C(=O)[O-]	mol14278	CCCC(C(CC)CO)C(CC)C(=O)O
4.9	Datawarrior	0	-1	CC#CC#CC=C=C[C@H](O)CCC(=O)O	CC#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11659	CC#CC#CC=C=CC(O)CCC(=O)O
4.9000001	OCHEM	0	-1	CC#CC#CC=C=C[C@H](O)CCC(=O)O	CC#CC#CC=C=C[C@H](O)CCC(=O)[O-]	mol11659	CC#CC#CC=C=CC(O)CCC(=O)O
10.09	Datawarrior	1	0	C=CC(=O)NC(C)(C)CC[NH+](CC)CC	C=CC(=O)NC(C)(C)CCN(CC)CC	mol14279	C=CC(=O)NC(C)(C)CCN(CC)CC
10.0900001525879	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+](CC)CC	C=CC(=O)NC(C)(C)CCN(CC)CC	mol14279	C=CC(=O)NC(C)(C)CCN(CC)CC
10.11	Datawarrior	1	0	CCN(CC)CCOCC[NH+](CC)CC	CCN(CC)CCOCCN(CC)CC	mol14280	CCN(CC)CCOCCN(CC)CC
8.61	Datawarrior	2	1	CC[NH+](CC)CCOCC[NH+](CC)CC	CCN(CC)CCOCC[NH+](CC)CC	mol14280	CCN(CC)CCOCCN(CC)CC
8.6	OCHEM	2	1	CC[NH+](CC)CCOCC[NH+](CC)CC	CCN(CC)CCOCC[NH+](CC)CC	mol14280	CCN(CC)CCOCCN(CC)CC
9.49	Datawarrior	0	-1	NC(=O)CCCCCCCCC(=O)NO	NC(=O)CCCCCCCCC(=O)N[O-]	mol14281	NC(=O)CCCCCCCCC(=O)NO
9.4899998	OCHEM	0	-1	NC(=O)CCCCCCCCC(=O)NO	NC(=O)CCCCCCCCC(=O)N[O-]	mol14281	NC(=O)CCCCCCCCC(=O)NO
9.48999977111816	QSARToolbox	0	-1	NC(=O)CCCCCCCCC(=O)NO	NC(=O)CCCCCCCCC(=O)N[O-]	mol14281	NC(=O)CCCCCCCCC(=O)NO
10.62	Datawarrior	1	0	CCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCN	mol3263	CCCCCCCCCCCCCCN
9.85	Datawarrior	1	0	C=CC[C@@](C)(C[NH+](CC)CC)OC(C)=O	C=CC[C@@](C)(CN(CC)CC)OC(C)=O	mol14282	C=CCC(C)(CN(CC)CC)OC(C)=O
9.8500004	OCHEM	1	0	C=CC[C@@](C)(C[NH+](CC)CC)OC(C)=O	C=CC[C@@](C)(CN(CC)CC)OC(C)=O	mol14282	C=CCC(C)(CN(CC)CC)OC(C)=O
9.85000038146973	QSARToolbox	1	0	C=CC[C@@](C)(C[NH+](CC)CC)OC(C)=O	C=CC[C@@](C)(CN(CC)CC)OC(C)=O	mol14282	C=CCC(C)(CN(CC)CC)OC(C)=O
7.02	Datawarrior	1	0	C=CC[NH+](CC=C)CCOC(=O)C(=C)C	C=CCN(CC=C)CCOC(=O)C(=C)C	mol14283	C=CCN(CC=C)CCOC(=O)C(=C)C
6.92999982833862	QSARToolbox	1	0	C=CC[NH+](CC=C)CCOC(=O)C(=C)C	C=CCN(CC=C)CCOC(=O)C(=C)C	mol14283	C=CCN(CC=C)CCOC(=O)C(=C)C
7.07000017166138	QSARToolbox	1	0	C=CC[NH+](CC=C)CCOC(=O)C(=C)C	C=CCN(CC=C)CCOC(=O)C(=C)C	mol14283	C=CCN(CC=C)CCOC(=O)C(=C)C
8.77	Datawarrior	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
8.7700005	OCHEM	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
8.77000045776367	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
5.23000001907349	QSARToolbox	1	0	C=C(C)C(=O)OCC[NH+](C(C)C)C(C)C	C=C(C)C(=O)OCCN(C(C)C)C(C)C	mol14284	C=C(C)C(=O)OCCN(C(C)C)C(C)C
8.5	Datawarrior	1	0	CCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3243	CCCCCCN(CC(C)O)CC(C)O
10.7	Datawarrior	0	-1	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	NCCCCCC#CC#CCCC(=O)[O-]	mol14285	NCCCCCC#CC#CCCC(=O)O
4.17	Datawarrior	1	0	[NH3+]CCCCCC#CC#CCCC(=O)O	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	mol14285	NCCCCCC#CC#CCCC(=O)O
4.1700001	OCHEM	1	0	[NH3+]CCCCCC#CC#CCCC(=O)O	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	mol14285	NCCCCCC#CC#CCCC(=O)O
4.17000007629395	QSARToolbox	1	0	[NH3+]CCCCCC#CC#CCCC(=O)O	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	mol14285	NCCCCCC#CC#CCCC(=O)O
10.6999998092651	QSARToolbox	0	-1	[NH3+]CCCCCC#CC#CCCC(=O)[O-],NCCCCCC#CC#CCCC(=O)O	NCCCCCC#CC#CCCC(=O)[O-]	mol14285	NCCCCCC#CC#CCCC(=O)O
4.65	Datawarrior	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
4.6500001	OCHEM	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
4.648	OCHEM	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
4.65000009536743	QSARToolbox	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
4.64799976348877	QSARToolbox	1	0	[NH3+]CCCCCCCCCCCC(=O)O	NCCCCCCCCCCCC(=O)O,[NH3+]CCCCCCCCCCCC(=O)[O-]	mol14286	NCCCCCCCCCCCC(=O)O
8.93	Datawarrior	1	0	CN(C)CCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCNC(=O)/C=N/O	C[NH+](C)CCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCNC(=O)/C=N/O	mol14287	CN(C)CCCCCCNC(=O)/C=N/O
10.43	Datawarrior	0	-1	C[NH+](C)CCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCNC(=O)/C=N/O	CN(C)CCCCCCNC(=O)/C=N/[O-]	mol14287	CN(C)CCCCCCNC(=O)/C=N/O
4.57	Datawarrior	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.44	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.36	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.55	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.52	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
5.2	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.5700002	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
2.92	Baltruschat ChEMBL	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
7.95	Baltruschat ChEMBL	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
5.4	Baltruschat ChEMBL	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.28999996185303	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.40000009536743	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.30999994277954	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
6.94999980926514	QSARToolbox	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
4.31	AttenGpKa training set	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol40	CC(C)Cc1ccc(C(C)C(=O)O)cc1
3.44	Datawarrior	0	-1	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O	Cc1cc(C(C)(C)C)cc(C)c1C(=O)[O-]	mol14288	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O
3.4400001	OCHEM	0	-1	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O	Cc1cc(C(C)(C)C)cc(C)c1C(=O)[O-]	mol14288	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O
3.44000005722046	QSARToolbox	0	-1	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O	Cc1cc(C(C)(C)C)cc(C)c1C(=O)[O-]	mol14288	Cc1cc(C(C)(C)C)cc(C)c1C(=O)O
10.25	Datawarrior	0	-1	CC(=O)C(Cc1ccc(Cl)cc1)C(C)=O	CC(=O)[C-](Cc1ccc(Cl)cc1)C(C)=O,[CH2-]C(=O)C(Cc1ccc(Cl)cc1)C(C)=O	mol14289	CC(=O)C(Cc1ccc(Cl)cc1)C(C)=O
11.22	Datawarrior	0	-1	CC(C)(C)CCCCc1ccc(O)cc1	CC(C)(C)CCCCc1ccc([O-])cc1	mol14290	CC(C)(C)CCCCc1ccc(O)cc1
3.38	Datawarrior	0	-1	CCc1ccc(C(=O)/C=C/C(=O)O)cc1	CCc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14291	CCc1ccc(C(=O)/C=C/C(=O)O)cc1
3.38000011444092	QSARToolbox	0	-1	CCc1ccc(C(=O)/C=C/C(=O)O)cc1	CCc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14291	CCc1ccc(C(=O)/C=C/C(=O)O)cc1
4.49	Datawarrior	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.4899998	OCHEM	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
4.55	AttenGpKa training set	0	-1	CCCCCOc1ccc(C(=O)O)cc1	CCCCCOc1ccc(C(=O)[O-])cc1	mol14292	CCCCCOc1ccc(C(=O)O)cc1
10.71	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1ccccc1O,CC(C)(/C=C/C(=O)O)c1ccccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1ccccc1[O-]	mol14293	CC(C)(/C=C/C(=O)O)c1ccccc1O
-0.84	Datawarrior	1	0	Cc1ccc(C)c([NH2+]N=C(C#N)C#N)c1,Cc1ccc(C)c(N[NH+]=C(C#N)C#N)c1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.75	Datawarrior	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
-0.83999997	OCHEM	1	0	Cc1ccc(C)c([NH2+]N=C(C#N)C#N)c1,Cc1ccc(C)c(N[NH+]=C(C#N)C#N)c1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.9000001	OCHEM	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.90000009536743	QSARToolbox	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
6.59999990463257	QSARToolbox	0	-1	Cc1ccc(C)c(NN=C(C#N)C#N)c1	Cc1ccc(C)c([N-]N=C(C#N)C#N)c1	mol14295	Cc1ccc(C)c(NN=C(C#N)C#N)c1
-0.82	Datawarrior	1	0	Cc1cccc(C)c1[NH2+]N=C(C#N)C#N,Cc1cccc(C)c1N[NH+]=C(C#N)C#N	Cc1cccc(C)c1NN=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
6.6	Datawarrior	0	-1	Cc1cccc(C)c1NN=C(C#N)C#N	Cc1cccc(C)c1[N-]N=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
6.5999999	OCHEM	0	-1	Cc1cccc(C)c1NN=C(C#N)C#N	Cc1cccc(C)c1[N-]N=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
-0.81999999	OCHEM	1	0	Cc1cccc(C)c1[NH2+]N=C(C#N)C#N,Cc1cccc(C)c1N[NH+]=C(C#N)C#N	Cc1cccc(C)c1NN=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
6.59999990463257	QSARToolbox	0	-1	Cc1cccc(C)c1NN=C(C#N)C#N	Cc1cccc(C)c1[N-]N=C(C#N)C#N	mol14296	Cc1cccc(C)c1NN=C(C#N)C#N
4.7	Datawarrior	0	-1	N#CC(C#N)=NNc1c(Cl)cccc1Cl	N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
-0.67	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1c(Cl)cccc1Cl,N#CC(C#N)=N[NH2+]c1c(Cl)cccc1Cl	N#CC(C#N)=NNc1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
4.6999998	OCHEM	0	-1	N#CC(C#N)=NNc1c(Cl)cccc1Cl	N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
-0.67000002	OCHEM	1	0	N#CC(C#N)=[NH+]Nc1c(Cl)cccc1Cl,N#CC(C#N)=N[NH2+]c1c(Cl)cccc1Cl	N#CC(C#N)=NNc1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
4.69999980926514	QSARToolbox	0	-1	N#CC(C#N)=NNc1c(Cl)cccc1Cl	N#CC(C#N)=N[N-]c1c(Cl)cccc1Cl	mol14297	N#CC(C#N)=NNc1c(Cl)cccc1Cl
6.77	Datawarrior	1	0	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.61	Datawarrior	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
8.14	Datawarrior	0	-1	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.6099999	OCHEM	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.4549999	OCHEM	0	-1	NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14299	NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
5.8	Datawarrior	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.67	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.4	Datawarrior	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
7.82	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.4000001	OCHEM	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
7.8200002	OCHEM	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[n-]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.40000009536743	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.23000001907349	QSARToolbox	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.95	Datawarrior	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
6.9499998	OCHEM	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
6.94999980926514	QSARToolbox	1	0	C[C@H](Cc1ccccc1)[NH+](C)CCC#N	C[C@H](Cc1ccccc1)N(C)CCC#N	mol14301	CC(Cc1ccccc1)N(C)CCC#N
1.4	Datawarrior	1	0	Cc1c[nH+]c([C@@H](O)[C@H](O)[C@H](O)CO)cn1,Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH+]1	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	mol14302	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1
9.17	Datawarrior	1	0	[NH3+]CCC(=O)Oc1ccc([N+](=O)[O-])cc1	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14303	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.1700001	OCHEM	1	0	[NH3+]CCC(=O)Oc1ccc([N+](=O)[O-])cc1	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14303	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.17000007629395	QSARToolbox	1	0	[NH3+]CCC(=O)Oc1ccc([N+](=O)[O-])cc1	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14303	NCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.7	Datawarrior	0	-1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[n-]1	mol14304	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1
9.6999998	OCHEM	0	-1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1	CCC(=O)c1cc(C(=O)C(C)(C)C)n[n-]1	mol14304	CCC(=O)c1cc(C(=O)C(C)(C)C)n[nH]1
7.37	Datawarrior	0	-1	CCCCC1(CC)C(=O)NC(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
12.07	Datawarrior	-1	-2	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)[N-]C1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
7.3699999	OCHEM	0	-1	CCCCC1(CC)C(=O)NC(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
7.36999988555908	QSARToolbox	0	-1	CCCCC1(CC)C(=O)NC(=S)NC1=O	CCCCC1(CC)C(=O)[N-]C(=S)NC1=O	mol11479	CCCCC1(CC)C(=O)NC(=S)NC1=O
1.75	Datawarrior	1	0	CCN(CC)S(=O)(=O)c1ccc([NH3+])cc1,CC[NH+](CC)S(=O)(=O)c1ccc(N)cc1	CCN(CC)S(=O)(=O)c1ccc(N)cc1	mol14305	CCN(CC)S(=O)(=O)c1ccc(N)cc1
8.06	Datawarrior	1	0	CC[NH2+]CC(=O)Nc1c(C)cccc1C	CCNCC(=O)Nc1c(C)cccc1C	mol14306	CCNCC(=O)Nc1c(C)cccc1C
8.0600004	OCHEM	1	0	CC[NH2+]CC(=O)Nc1c(C)cccc1C	CCNCC(=O)Nc1c(C)cccc1C	mol14306	CCNCC(=O)Nc1c(C)cccc1C
8.0	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.02999973297119	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.11999988555908	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1	CCN(CC)CC(=O)Nc1ccccc1	mol14307	CCN(CC)CC(=O)Nc1ccccc1
8.21	Datawarrior	1	0	CC[NH+](CC)CC(=O)NC1CCCCC1	CCN(CC)CC(=O)NC1CCCCC1	mol14308	CCN(CC)CC(=O)NC1CCCCC1
7.36	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH+](C)C	Cc1cccc(C)c1NC(=O)CN(C)C	mol14309	Cc1cccc(C)c1NC(=O)CN(C)C
7.3600001	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[NH+](C)C	Cc1cccc(C)c1NC(=O)CN(C)C	mol14309	Cc1cccc(C)c1NC(=O)CN(C)C
1.7	Datawarrior	1	0	CC(C)Cc1c[nH+]c(CC(C)C)c(O)n1,CC(C)Cc1cnc(CC(C)C)c(O)[nH+]1	CC(C)Cc1cnc(CC(C)C)c(O)n1,CC(C)Cc1c[nH+]c(CC(C)C)c([O-])n1	mol3989	CC(C)Cc1cnc(CC(C)C)c(O)n1
2.01	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(N)=O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(N)=O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O	mol14310	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O
9.47	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(N)=O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(N)=O	mol14310	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(N)=O
9.8	Datawarrior	1	0	N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1	N=C(N)Nc1nc(N)nc(NC(=N)N)n1	mol4262	N=C(N)Nc1nc(N)nc(NC(=N)N)n1
7.0	Datawarrior	2	1	N=C(N)Nc1nc(NC(=N)N)[nH+]c(N)[nH+]1,N=C(N)Nc1nc([NH3+])nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])[nH+]1,N=C(N)Nc1nc(NC(N)=[NH2+])nc(N)[nH+]1,N=C(N)Nc1nc([NH3+])[nH+]c(NC(=N)N)n1,N=C(N)Nc1nc(N)[nH+]c(NC(N)=[NH2+])n1,NC(=[NH2+])Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)[nH+]1,N=C(N)Nc1nc([NH3+])nc(NC(=N)N)[nH+]1	N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1	mol4262	N=C(N)Nc1nc(N)nc(NC(=N)N)n1
9.8000002	OCHEM	1	0	N=C(N)Nc1nc([NH3+])nc(NC(=N)N)n1,N=C(N)Nc1nc(N)nc(NC(N)=[NH2+])n1,N=C(N)Nc1nc(N)nc(NC(=N)N)[nH+]1,N=C(N)Nc1nc(N)[nH+]c(NC(=N)N)n1	N=C(N)Nc1nc(N)nc(NC(=N)N)n1	mol4262	N=C(N)Nc1nc(N)nc(NC(=N)N)n1
10.17	Datawarrior	1	0	CCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCNCc1ccc(C)cc1	mol14311	CCCCCCNCc1ccc(C)cc1
4.58	Datawarrior	0	-1	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O,C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
10.21	Datawarrior	-1	-2	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O	C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
2.09	Datawarrior	1	0	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O,C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	mol14312	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O
4.43	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.1	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.3	Baltruschat ChEMBL	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.1	Baltruschat ChEMBL	-1	-2	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14313	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.23	Datawarrior	0	-1	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.62	Datawarrior	-1	-2	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.12	Datawarrior	1	0	CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14314	CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.0	Datawarrior	0	-1	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
10.4	Datawarrior	-1	-2	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)[O-]	CC(C)[C@H]1C[C@H](CC(=O)[O-])N[C@H]1C(=O)[O-]	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
2.1	Datawarrior	1	0	CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)O	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
2.0999999	OCHEM	1	0	CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)O	CC(C)[C@H]1C[C@H](CC(=O)[O-])[NH2+][C@H]1C(=O)O,CC(C)[C@H]1C[C@H](CC(=O)O)[NH2+][C@H]1C(=O)[O-],CC(C)[C@H]1C[C@H](CC(=O)O)N[C@H]1C(=O)O	mol14315	CC(C)C1CC(CC(=O)O)NC1C(=O)O
5.0	Datawarrior	0	-1	C/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1	C/C=C(\C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol14316	C/C=C(\C(=O)O)c1ccc([N+](=O)[O-])cc1
2.1	Datawarrior	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1O	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.22	Datawarrior	0	-1	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
10.45	Datawarrior	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	O=C([O-])[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
2.0999999	OCHEM	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1O	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.2200003	OCHEM	0	-1	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.22000026702881	QSARToolbox	0	-1	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C(O)[C@H](CO)NCc1ccccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O,O=C(O)[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O
4.0	Datawarrior	1	0	CCOP(=O)(C[NH+]1CCOCC1)OCC	CCOP(=O)(CN1CCOCC1)OCC	mol14318	CCOP(=O)(CN1CCOCC1)OCC
3.90000009536743	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCOCC1)OCC	CCOP(=O)(CN1CCOCC1)OCC	mol14318	CCOP(=O)(CN1CCOCC1)OCC
11.4	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
3.52	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
4.11	Datawarrior	1	0	COCC[NH+](CCOC)c1ccccc1	COCCN(CCOC)c1ccccc1	mol14320	COCCN(CCOC)c1ccccc1
4.1100001	OCHEM	1	0	COCC[NH+](CCOC)c1ccccc1	COCCN(CCOC)c1ccccc1	mol14320	COCCN(CCOC)c1ccccc1
4.1100001335144	QSARToolbox	1	0	COCC[NH+](CCOC)c1ccccc1	COCCN(CCOC)c1ccccc1	mol14320	COCCN(CCOC)c1ccccc1
7.6	Datawarrior	1	0	CC(C)(C)[NH+]1CCCC(=O)[C@H](O)CCC1	CC(C)(C)N1CCCC(=O)[C@H](O)CCC1	mol3558	CC(C)(C)N1CCCC(=O)C(O)CCC1
7.5999999	OCHEM	1	0	CC(C)(C)[NH+]1CCCC(=O)[C@H](O)CCC1	CC(C)(C)N1CCCC(=O)[C@H](O)CCC1	mol3558	CC(C)(C)N1CCCC(=O)C(O)CCC1
10.86	Datawarrior	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.62	Datawarrior	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.6199999	OCHEM	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
10.4899997711182	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
11.1499996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.4399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.33	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
7.74	Datawarrior	0	-1	CC(C)CNCC(=O)c1ccc(O)cc1,CC(C)C[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)CNCC(=O)c1ccc([O-])cc1	mol14322	CC(C)CNCC(=O)c1ccc(O)cc1
7.7399998	OCHEM	0	-1	CC(C)CNCC(=O)c1ccc(O)cc1,CC(C)C[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)CNCC(=O)c1ccc([O-])cc1	mol14322	CC(C)CNCC(=O)c1ccc(O)cc1
8.55	Datawarrior	0	-1	CCCC[NH2+]CC(=O)c1ccc([O-])cc1,CCCCNCC(=O)c1ccc(O)cc1	CCCCNCC(=O)c1ccc([O-])cc1	mol14323	CCCCNCC(=O)c1ccc(O)cc1
8.5500002	OCHEM	0	-1	CCCC[NH2+]CC(=O)c1ccc([O-])cc1,CCCCNCC(=O)c1ccc(O)cc1	CCCCNCC(=O)c1ccc([O-])cc1	mol14323	CCCCNCC(=O)c1ccc(O)cc1
4.64	Datawarrior	0	-1	N#C[C@@H](CCCC(=O)O)c1ccccc1	N#C[C@@H](CCCC(=O)[O-])c1ccccc1	mol14324	N#CC(CCCC(=O)O)c1ccccc1
4.6399999	OCHEM	0	-1	N#C[C@@H](CCCC(=O)O)c1ccccc1	N#C[C@@H](CCCC(=O)[O-])c1ccccc1	mol14324	N#CC(CCCC(=O)O)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	N#C[C@@H](CCCC(=O)O)c1ccccc1	N#C[C@@H](CCCC(=O)[O-])c1ccccc1	mol14324	N#CC(CCCC(=O)O)c1ccccc1
3.95	Datawarrior	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1
3.95000004768372	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C#N)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C#N)c1ccccc1	mol14325	CC(C)(C(=O)O)C(C#N)c1ccccc1
9.45	Datawarrior	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.4499998	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.44999980926514	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccccc1	CC(C)NC[C@@H](O)COc1ccccc1	mol14326	CC(C)NCC(O)COc1ccccc1
9.7	Datawarrior	1	0	C[NH+](C)CCCC(=O)Oc1ccccc1	CN(C)CCCC(=O)Oc1ccccc1	mol14327	CN(C)CCCC(=O)Oc1ccccc1
9.6999998	OCHEM	1	0	C[NH+](C)CCCC(=O)Oc1ccccc1	CN(C)CCCC(=O)Oc1ccccc1	mol14327	CN(C)CCCC(=O)Oc1ccccc1
9.69999980926514	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccccc1	CN(C)CCCC(=O)Oc1ccccc1	mol14327	CN(C)CCCC(=O)Oc1ccccc1
8.23	Datawarrior	1	0	CCOC(=O)C[C@@H]([NH2+]C)c1ccccc1	CCOC(=O)C[C@@H](NC)c1ccccc1	mol14328	CCOC(=O)CC(NC)c1ccccc1
8.2299995	OCHEM	1	0	CCOC(=O)C[C@@H]([NH2+]C)c1ccccc1	CCOC(=O)C[C@@H](NC)c1ccccc1	mol14328	CCOC(=O)CC(NC)c1ccccc1
5.76999998092651	QSARToolbox	1	0	CCOC(=O)C[C@@H]([NH2+]C)c1ccccc1	CCOC(=O)C[C@@H](NC)c1ccccc1	mol14328	CCOC(=O)CC(NC)c1ccccc1
4.44	Datawarrior	1	0	C[N+]1(CCCCCC(=O)O)CCCCC1	C[N+]1(CCCCCC(=O)[O-])CCCCC1	mol14329	C[N+]1(CCCCCC(=O)O)CCCCC1
4.4400001	OCHEM	1	0	C[N+]1(CCCCCC(=O)O)CCCCC1	C[N+]1(CCCCCC(=O)[O-])CCCCC1	mol14329	C[N+]1(CCCCCC(=O)O)CCCCC1
7.9	Datawarrior	0	-1	CC(C)(C)NCC(=O)c1ccc(O)cc1,CC(C)(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)(C)NCC(=O)c1ccc([O-])cc1	mol14330	CC(C)(C)NCC(=O)c1ccc(O)cc1
7.9000001	OCHEM	0	-1	CC(C)(C)NCC(=O)c1ccc(O)cc1,CC(C)(C)[NH2+]CC(=O)c1ccc([O-])cc1	CC(C)(C)NCC(=O)c1ccc([O-])cc1	mol14330	CC(C)(C)NCC(=O)c1ccc(O)cc1
3.9	Datawarrior	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
3.9000001	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
4.5999999	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
3.90000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1)C(F)(F)F	mol14331	O=S(=O)(Nc1ccc(Cl)cc1)C(F)(F)F
8.3	Datawarrior	1	0	CCC[NH+](CCC)Cc1ccccc1O	CCCN(CCC)Cc1ccccc1O,CCC[NH+](CCC)Cc1ccccc1[O-]	mol14333	CCCN(CCC)Cc1ccccc1O
8.3000002	OCHEM	1	0	CCC[NH+](CCC)Cc1ccccc1O	CCCN(CCC)Cc1ccccc1O,CCC[NH+](CCC)Cc1ccccc1[O-]	mol14333	CCCN(CCC)Cc1ccccc1O
11.4	Datawarrior	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
7.55	Datawarrior	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
7.5500002	OCHEM	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
11.3999996185303	QSARToolbox	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
7.55000019073486	QSARToolbox	1	0	CC(C)[NH+](Cc1ccccc1O)C(C)C	CC(C)[NH+](Cc1ccccc1[O-])C(C)C,CC(C)N(Cc1ccccc1O)C(C)C	mol14334	CC(C)N(Cc1ccccc1O)C(C)C
8.51	Datawarrior	1	0	CC(C)Cc1ccc(O)c(C[NH+](C)C)c1	CC(C)Cc1ccc([O-])c(C[NH+](C)C)c1,CC(C)Cc1ccc(O)c(CN(C)C)c1	mol14335	CC(C)Cc1ccc(O)c(CN(C)C)c1
8.5100002	OCHEM	1	0	CC(C)Cc1ccc(O)c(C[NH+](C)C)c1	CC(C)Cc1ccc([O-])c(C[NH+](C)C)c1,CC(C)Cc1ccc(O)c(CN(C)C)c1	mol14335	CC(C)Cc1ccc(O)c(CN(C)C)c1
11.57	Datawarrior	0	-1	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	CCN(CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
5.95	Datawarrior	1	0	CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1O	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
5.9499998	OCHEM	1	0	CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1O	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
5.94999980926514	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1O	CCN(CC)Cc1cc(Cl)cc(Cl)c1O,CC[NH+](CC)Cc1cc(Cl)cc(Cl)c1[O-]	mol14336	CCN(CC)Cc1cc(Cl)cc(Cl)c1O
3.5	Datawarrior	0	-1	O=C(O)CNC(=O)c1cccc(O)c1O	O=C([O-])CNC(=O)c1cccc(O)c1O,O=C(O)CNC(=O)c1cccc(O)c1[O-],O=C(O)CNC(=O)c1cccc([O-])c1O	mol14337	O=C(O)CNC(=O)c1cccc(O)c1O
7.7	Datawarrior	-1	-2	O=C([O-])CNC(=O)c1cccc(O)c1O,O=C(O)CNC(=O)c1cccc(O)c1[O-],O=C(O)CNC(=O)c1cccc([O-])c1O	O=C(O)CNC(=O)c1cccc([O-])c1[O-],O=C([O-])CNC(=O)c1cccc([O-])c1O,O=C([O-])CNC(=O)c1cccc(O)c1[O-]	mol14337	O=C(O)CNC(=O)c1cccc(O)c1O
4.35	Datawarrior	0	-1	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
10.08	Datawarrior	-1	-2	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.94	Datawarrior	1	0	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	mol14338	CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
3.27	Datawarrior	0	-1	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol14339	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
3.26999998092651	QSARToolbox	0	-1	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol14339	CC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
3.06	Datawarrior	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol14340	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
3.0599999	OCHEM	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol14340	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
3.05999994277954	QSARToolbox	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol14340	CC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
3.26	Datawarrior	0	-1	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]	CC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol14341	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
3.25999999046326	QSARToolbox	0	-1	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]	CC(=O)c1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol14341	CC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
1.05	Datawarrior	0	-1	CO[P@@](=O)(O)NS(=O)(=O)c1ccccc1	CO[P@@](=O)([O-])NS(=O)(=O)c1ccccc1,CO[P@@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14342	COP(=O)(O)NS(=O)(=O)c1ccccc1
6.25	Datawarrior	-1	-2	CO[P@@](=O)([O-])NS(=O)(=O)c1ccccc1,CO[P@@](=O)(O)[N-]S(=O)(=O)c1ccccc1	CO[P@@](=O)([O-])[N-]S(=O)(=O)c1ccccc1	mol14342	COP(=O)(O)NS(=O)(=O)c1ccccc1
1.04999995231628	QSARToolbox	0	-1	CO[P@@](=O)(O)NS(=O)(=O)c1ccccc1	CO[P@@](=O)([O-])NS(=O)(=O)c1ccccc1,CO[P@@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14342	COP(=O)(O)NS(=O)(=O)c1ccccc1
3.1	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)O,CC(=O)NS(=O)(=O)c1ccsc1C(=O)[O-]	mol14343	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O
3.0999999	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)O,CC(=O)NS(=O)(=O)c1ccsc1C(=O)[O-]	mol14343	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)O,CC(=O)NS(=O)(=O)c1ccsc1C(=O)[O-]	mol14343	CC(=O)NS(=O)(=O)c1ccsc1C(=O)O
4.64	Datawarrior	0	-1	NC(=O)[C@H](CCC(=O)O)c1ccccc1	NC(=O)[C@H](CCC(=O)[O-])c1ccccc1	mol14344	NC(=O)C(CCC(=O)O)c1ccccc1
4.6399999	OCHEM	0	-1	NC(=O)[C@H](CCC(=O)O)c1ccccc1	NC(=O)[C@H](CCC(=O)[O-])c1ccccc1	mol14344	NC(=O)C(CCC(=O)O)c1ccccc1
4.6399998664856	QSARToolbox	0	-1	NC(=O)[C@H](CCC(=O)O)c1ccccc1	NC(=O)[C@H](CCC(=O)[O-])c1ccccc1	mol14344	NC(=O)C(CCC(=O)O)c1ccccc1
9.26	Datawarrior	0	-1	C[NH+](C)c1ccc(NC(=O)/C=N/[O-])cc1,CN(C)c1ccc(NC(=O)/C=N/O)cc1	CN(C)c1ccc(NC(=O)/C=N/[O-])cc1	mol14346	CN(C)c1ccc(NC(=O)/C=N/O)cc1
4.94	Datawarrior	1	0	C[NH+](C)c1ccc(NC(=O)/C=N/O)cc1,CN(C)c1ccc(NC(=O)/C=[NH+]/O)cc1	C[NH+](C)c1ccc(NC(=O)/C=N/[O-])cc1,CN(C)c1ccc(NC(=O)/C=N/O)cc1	mol14346	CN(C)c1ccc(NC(=O)/C=N/O)cc1
10.87	Datawarrior	0	-1	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1	mol14347	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1
10.8999996185303	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1	mol14347	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1
10.8699998855591	QSARToolbox	0	-1	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1	N#C[C-](C#N)Cc1ccc([N+](=O)[O-])cc1	mol14347	N#CC(C#N)Cc1ccc([N+](=O)[O-])cc1
11.04	Datawarrior	0	-1	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
5.04	Datawarrior	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c([O-])nc([NH2+]CC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
5.03999996185303	QSARToolbox	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c([O-])nc([NH2+]CC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
11.0600004196167	QSARToolbox	0	-1	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
10.965	AttenGpKa training set	0	-1	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	CCCCc1c(C)nc(NCC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
4.945	AttenGpKa training set	1	0	CCCCc1c(C)nc(NCC)[nH+]c1O,CCCCc1c(O)nc(NCC)[nH+]c1C,CCCCc1c([O-])nc([NH2+]CC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1O	CCCCc1c(C)nc(NCC)nc1O,CCCCc1c([O-])nc(NCC)[nH+]c1C,CCCCc1c(C)nc([NH2+]CC)nc1[O-]	mol14348	CCCCc1c(C)nc(NCC)nc1O
6.3	Datawarrior	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	mol14349	COC(=O)C(Cc1c[nH]cn1)NC(C)=O
6.3000002	OCHEM	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	mol14349	COC(=O)C(Cc1c[nH]cn1)NC(C)=O
12.83	Datawarrior	0	-1	OCO	[O-]CO	mol14352	OCO
15.1000003814697	QSARToolbox	-1	-2	[O-]CO	[O-]C[O-]	mol14352	OCO
13.289999961853	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.7399997711182	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.6899995803833	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
12.7200002670288	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
11.5	QSARToolbox	0	-1	OCO	[O-]CO	mol14352	OCO
13.095	AttenGpKa training set	0	-1	OCO	[O-]CO	mol14352	OCO
9.68	AttenGpKa training set	0	-1	OCO	[O-]CO	mol14352	OCO
1.1	Datawarrior	1	0	[NH+]#CN	N#CN	mol5776	N#CN
1.71	Datawarrior	1	0	C[NH2+]Cl	CNCl	mol14354	CNCl
3.67	Datawarrior	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.6700001	OCHEM	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.70000004768372	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.48000001907349	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.6800000667572	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.72000002861023	QSARToolbox	0	-1	N#CO	N#C[O-]	mol14355	N#CO
3.73	AttenGpKa training set	0	-1	N#CO	N#C[O-]	mol14355	N#CO
8.92	Datawarrior	1	0	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14358	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.92000007629395	QSARToolbox	1	0	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14358	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.87	Datawarrior	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(S([NH3+])(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14359	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.86999988555908	QSARToolbox	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(S([NH3+])(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14359	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
2.7	Datawarrior	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C	mol14360	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C
0.0	Datawarrior	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@@H](CCC(=[OH+])OC)[C@@H]3C	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C	mol14360	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@@H](CCC(=O)OC)[C@@H]3C
4.0	Datawarrior	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1cc[nH+]c1,CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCn1ccnc1	mol14361	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCn1ccnc1
9.54	Datawarrior	0	-1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc(O)c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14363	CCCCN(C(=O)c1cccc(O)c1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
9.12	Datawarrior	0	-1	CCCCN(C(=O)c1ccc(O)cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14364	CCCCN(C(=O)c1ccc(O)cc1)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
10.94	Datawarrior	-1	-2	[O-]c1c([C@H](Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12	Oc1c([C-]([N-]c2nc3ccccc3s2)c2ccccn2)ccc2cccnc12,[O-]c1c([C@H]([N-]c2nc3ccccc3s2)c2ccccn2)ccc2cccnc12,[O-]c1c([C-](Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12	mol14365	Oc1c(C(Nc2nc3ccccc3s2)c2ccccn2)ccc2cccnc12
4.65	Datawarrior	1	0	""	""	mol14366	CC1C(=NO)C[C@@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]23C
4.7	Datawarrior	1	0	""	""	mol14366	CC1C(=NO)C[C@@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]23C
8.68	Datawarrior	1	0	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol14367	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2
8.68000030517578	QSARToolbox	1	0	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol14367	O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2
8.07	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14368	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.06999969482422	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14368	CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.2	Datawarrior	2	1	""	""	mol14369	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCCC[N+](C)(C)C
8.35	Datawarrior	1	0	""	""	mol14370	C=C1[C@@H]2CC3C4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]47C6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2
9.07	Datawarrior	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14371	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.06999969482422	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14371	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.05	Datawarrior	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14372	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.05000019073486	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14372	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.07	Datawarrior	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14373	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.06999969482422	QSARToolbox	1	0	C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14373	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.8	Datawarrior	2	1	CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
9.1	Datawarrior	0	-1	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
9.1000004	OCHEM	0	-1	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
4.40000009536743	QSARToolbox	2	1	CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	mol14374	CCOCCn1c(CN2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
2.7	Datawarrior	0	-1	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(C[C@H]2CCOC2)C[C@]12O[C@H]2C(=O)O	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(C[C@H]2CCOC2)C[C@]12O[C@H]2C(=O)[O-]	mol14375	CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@@]1(C)[C@H]3C[C@](C)(CC2CCOC2)C[C@]12O[C@H]2C(=O)O
8.85	Datawarrior	1	0	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](C[NH+]7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O	mol14378	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O
9.8	Datawarrior	-2	-3	O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[n-]cnc3c2)c1O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[nH]cnc3c2)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]c[nH+]c4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc3[n-]cnc3c2)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1	mol14379	O=S(=O)(O)c1ccc2c(/N=N/c3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1
8.84	Datawarrior	1	0	COc1cc(OC)c(OC)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	COc1cc(OC)c(OC)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol14380	COc1cc(OC)c(OC)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
6.54	Datawarrior	1	0	Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	mol14381	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
6.53999996185303	QSARToolbox	1	0	Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	mol14381	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
8.5	Datawarrior	1	0	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	Datawarrior	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.90000009536743	QSARToolbox	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14382	CCOCCn1c(N2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
7.9	Datawarrior	1	0	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
4.8	Datawarrior	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
7.9000001	OCHEM	1	0	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
4.80000019073486	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21	CCOCCn1c(CN2CCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cccn3)CC2)nc2ccccc21	mol14383	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
8.7	Datawarrior	1	0	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14384	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.69999980926514	QSARToolbox	1	0	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14384	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.9	Datawarrior	1	0	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol14385	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
8.89999961853027	QSARToolbox	1	0	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol14385	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
3.7	Datawarrior	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
5.1	Datawarrior	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.5	Datawarrior	0	-1	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
3.70000004768372	QSARToolbox	2	1	CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c([NH+]2CCCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(N2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c([NH+]2CCC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14386	CCOCCn1c(N2CCCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
3.8	Datawarrior	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
4.9	Datawarrior	1	0	CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.0	Datawarrior	0	-1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
3.79999995231628	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21	CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])c[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCN(CCCCn3cc(C(=O)[O-])cn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CC[NH+](CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)c[nH+]3)CC2)nc2ccccc21	mol14387	CCOCCn1c(CN2CCN(CCCCn3cc(C(=O)O)cn3)CC2)nc2ccccc21
8.1	Datawarrior	0	-1	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
3.1	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.5	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.21	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
2.86	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
2.83	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol14392	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.45	Datawarrior	0	-1	""	""	mol14393	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1C6[C@@]5(S(=O)(=O)O)C[C@H]43
3.12	Datawarrior	1	0	""	""	mol14394	COc1cc2c(cc1OC)[C@]13CCN4C(S(=O)(=O)O)C5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
4.4	Datawarrior	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	mol14395	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1
4.4000001	OCHEM	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	mol14395	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1
4.40000009536743	QSARToolbox	2	1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)CCCn1ccnc1,CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1cc[nH+]c1	mol14395	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCn1ccnc1
11.0	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC	mol3272	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
3.94	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc([O-])c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14396	O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
1.51	Datawarrior	2	1	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=[OH+])n(-c2ccccc2)n1C,Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2[OH2+])c(=O)n(-c2ccccc2)n1C	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=O)n(-c2ccccc2)n1C	mol14397	Cc1c(Cc2c(C)n(C)[n+](-c3ccccc3)c2O)c(=O)n(-c2ccccc2)n1C
8.78	Datawarrior	1	0	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14398	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.77999973297119	QSARToolbox	1	0	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14398	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.84	Datawarrior	1	0	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14399	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.84000015258789	QSARToolbox	1	0	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14399	COc1cc(Br)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.7	Datawarrior	1	0	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14400	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.69999980926514	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14400	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.61	Datawarrior	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol14401	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
8.60999965667725	QSARToolbox	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol14401	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
9.07	Datawarrior	1	0	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc([NH3+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14402	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
9.06999969482422	QSARToolbox	1	0	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc([NH3+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14402	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
0.25	Datawarrior	1	0	c1ccc2c(c1)CC[C@H]2[NH+](c1ccc2ccccc2c1)[C@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@H]2N(c1ccc2ccccc2c1)[C@H]1CCc2ccccc21	mol14403	c1ccc2c(c1)CCC2N(c1ccc2ccccc2c1)C1CCc2ccccc21
5.01	Datawarrior	0	-1	C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@@H]1C[C@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14404	C[C@H](C1CC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.01000022888184	QSARToolbox	0	-1	C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@@H]1C[C@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14404	C[C@H](C1CC1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.86	Datawarrior	1	0	COc1cc2c(cc1OC)[C@]13CC[NH+]4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43	mol14406	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43
7.54	Datawarrior	0	-1	O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3C[NH+]4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46,O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	O=C1C[C@H]2OCC(S(=O)(=O)[O-])=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	mol14407	O=C1C[C@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
7.53	Datawarrior	0	-1	""	""	mol14408	O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@H]5C2[C@@]3(S(=O)(=O)O)C[C@H]46
3.2	Datawarrior	1	0	""	""	mol14409	O=C1C[C@@H]2OCC=C3C(S(=O)(=O)O)N4CC[C@@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
9.44	Datawarrior	-1	-2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2	mol14412	Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
8.6	Datawarrior	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9.86	OCHEM	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
8.5	OCHEM	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
8.6000004	OCHEM	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
14.96	Baltruschat ChEMBL	-1	-2	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C([O-])(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C)c1ccc([C@@H]([O-])CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H]([O-])CCCN2CCC(C([O-])(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
8.60000038146973	QSARToolbox	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9.21	AttenGpKa training set	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol116	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9.15	Datawarrior	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol14413	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.1499996	OCHEM	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol14413	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.7	Datawarrior	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol14414	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
9.6999998	OCHEM	0	-1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol14414	CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
7.6	Datawarrior	-1	-2	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=[NH+]C(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@H]1[C@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C	mol14415	CC[C@H]1[C@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C
4.3	Datawarrior	1	0	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)O)[C@@H]2O)[C@]2(C)C[C@H](C)[C@]3(O[C@]1(C)C=C3C)O2	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)[O-])[C@@H]2O)[C@]2(C)C[C@H](C)[C@]3(O[C@]1(C)C=C3C)O2	mol14416	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H]([N+](C)(C)O)[C@@H]2O)[C@]2(C)C[C@H](C)C3(O[C@]1(C)C=C3C)O2
6.3	Datawarrior	0	-1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/[NH+]=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/N=[NH+]/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol14418	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(/N=N/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
5.63	Datawarrior	1	0	COC(=O)N1c2ccccc2[C@@]23CC[NH+]4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	mol14419	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5O)[C@H]43
7.53	Datawarrior	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
7.5300002	OCHEM	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
7.53000020980835	QSARToolbox	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1[O-]	mol14420	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c32)ccc1O
9.2	Datawarrior	1	0	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.9	Datawarrior	2	1	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
9.1999998	OCHEM	1	0	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
4.90000009536743	QSARToolbox	2	1	CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)[nH+]c2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21	CCOCCn1c(CN2CCCN(CCCCn3ccc[nH+]3)CC2)nc2ccccc21,CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21,CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21,CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21	mol14421	CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21
10.34	Datawarrior	1	0	CC[NH+](CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14422	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
10.3400001525879	QSARToolbox	1	0	CC[NH+](CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol14422	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
8.7	Datawarrior	1	0	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14423	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
8.69999980926514	QSARToolbox	1	0	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14423	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
11.8	Datawarrior	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CCN3CCNCCNCCNCC3)cccc12	mol14424	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12
4.03000020980835	QSARToolbox	4	3	C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCC[NH2+]CC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCCNCC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+]3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCCN3CC[NH2+]CC[NH2+]CC[NH2+]CC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+]3CCNCCNCCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCC[NH2+]CCNCC3)cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CCNCCNCC[NH2+]CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CCN3CC[NH2+]CCNCC[NH2+]CC3)cccc12	mol14424	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCNCCNCCNCC3)cccc12
5.5	Datawarrior	1	0	CCCCCCCCCCCCCCCCCc1c2ccccc2[nH+]c2ccccc12	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12	mol14425	CCCCCCCCCCCCCCCCCc1c2ccccc2nc2ccccc12
4.3	Datawarrior	0	-1	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1[O-]	mol14426	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O
12.0	Datawarrior	-3	-4	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C([O-])=C1O	O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H]([O-])C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H](O)[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@@H]([O-])[C@@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@@H]([O-])[C@@H]([O-])C[O-])C([O-])=C1O	mol14426	O=C1O[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)C(O)=C1O
11.81	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1ccccc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccccc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccccc1)C(C)=O	mol14427	CCOC(=O)C(Cc1ccccc1)C(C)=O
11.8000001907349	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccccc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccccc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccccc1)C(C)=O	mol14427	CCOC(=O)C(Cc1ccccc1)C(C)=O
11.8100004196167	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccccc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccccc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccccc1)C(C)=O	mol14427	CCOC(=O)C(Cc1ccccc1)C(C)=O
3.4	Datawarrior	0	-1	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14428	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
3.40000009536743	QSARToolbox	0	-1	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol14428	CC(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
10.57	Datawarrior	0	-1	COc1ccc(CC(C(C)=O)C(C)=O)cc1	COc1ccc(C[C-](C(C)=O)C(C)=O)cc1,[CH2-]C(=O)C(Cc1ccc(OC)cc1)C(C)=O	mol14429	COc1ccc(CC(C(C)=O)C(C)=O)cc1
4.46	Datawarrior	0	-1	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1O,CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1[O-]	mol14431	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O
10.0	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1O,CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1cc(Br)ccc1[O-]	mol14431	CC(C)(/C=C/C(=O)O)c1cc(Br)ccc1O
6.5	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc(CCCl)cc1	N#CC(C#N)=N[N-]c1ccc(CCCl)cc1	mol14432	N#CC(C#N)=NNc1ccc(CCCl)cc1
-0.81	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccc(CCCl)cc1,N#CC(C#N)=N[NH2+]c1ccc(CCCl)cc1	N#CC(C#N)=NNc1ccc(CCCl)cc1	mol14432	N#CC(C#N)=NNc1ccc(CCCl)cc1
6.7	Datawarrior	-1	-2	N#CC(C#N)=NNc1ccccc1C(=O)[O-],N#CC(C#N)=N[N-]c1ccccc1C(=O)O	N#CC(C#N)=N[N-]c1ccccc1C(=O)[O-]	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
-0.96	Datawarrior	1	0	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)O,N#CC(C#N)=[NH+][NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)O	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)[O-],N#CC(C#N)=NNc1ccccc1C(=O)O	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
6.6999998	OCHEM	-1	-2	N#CC(C#N)=NNc1ccccc1C(=O)[O-],N#CC(C#N)=N[N-]c1ccccc1C(=O)O	N#CC(C#N)=N[N-]c1ccccc1C(=O)[O-]	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
-0.95999998	OCHEM	1	0	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)O,N#CC(C#N)=[NH+][NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)O	N#CC(C#N)=N[NH2+]c1ccccc1C(=O)[O-],N#CC(C#N)=[NH+]Nc1ccccc1C(=O)[O-],N#CC(C#N)=NNc1ccccc1C(=O)O	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
6.69999980926514	QSARToolbox	-1	-2	N#CC(C#N)=NNc1ccccc1C(=O)[O-],N#CC(C#N)=N[N-]c1ccccc1C(=O)O	N#CC(C#N)=N[N-]c1ccccc1C(=O)[O-]	mol14434	N#CC(C#N)=NNc1ccccc1C(=O)O
6.76	Datawarrior	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.73	Datawarrior	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
8.08	Datawarrior	0	-1	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.64	OCHEM	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.86	OCHEM	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
8.07999992370606	QSARToolbox	0	-1	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.76000022888184	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.66	AttenGpKa training set	-1	-2	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[O-]	mol14436	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.08	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.89	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.74	Datawarrior	1	0	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96	Datawarrior	2	1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.7	Datawarrior	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.63	Datawarrior	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.48	Datawarrior	0	-1	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.61	Datawarrior	0	-1	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.35	Datawarrior	0	-1	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.7633333	OCHEM	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.6099997	OCHEM	0	-1	NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[n-]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.64000010490417	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
2.96000003814697	QSARToolbox	2	1	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol14437	NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
9.24	Datawarrior	1	0	CN1CCCCCC[NH+](C)CCCCCC1	CN1CCCCCCN(C)CCCCCC1	mol14438	CN1CCCCCCN(C)CCCCCC1
9.2399998	OCHEM	1	0	CN1CCCCCC[NH+](C)CCCCCC1	CN1CCCCCCN(C)CCCCCC1	mol14438	CN1CCCCCCN(C)CCCCCC1
9.23999977111816	QSARToolbox	1	0	CN1CCCCCC[NH+](C)CCCCCC1	CN1CCCCCCN(C)CCCCCC1	mol14438	CN1CCCCCCN(C)CCCCCC1
3.05	Datawarrior	1	0	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-],N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
9.1	Datawarrior	0	-1	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-],N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
9.1000004	OCHEM	0	-1	[NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-],N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)O	N[C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol14439	NC(CCc1ccc([N+](=O)[O-])cc1)C(=O)O
2.55	Datawarrior	0	-1	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1O	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1[O-],Cc1cc(C([O-])=C(C#N)C#N)cc(C)c1O	mol14440	Cc1cc(C(O)=C(C#N)C#N)cc(C)c1O
1.06	Datawarrior	1	0	CCC[NH+](CCC)c1ccc([N+](=O)[O-])cc1	CCCN(CCC)c1ccc([N+](=O)[O-])cc1	mol14441	CCCN(CCC)c1ccc([N+](=O)[O-])cc1
1.0599999	OCHEM	1	0	CCC[NH+](CCC)c1ccc([N+](=O)[O-])cc1	CCCN(CCC)c1ccc([N+](=O)[O-])cc1	mol14441	CCCN(CCC)c1ccc([N+](=O)[O-])cc1
1.05999994277954	QSARToolbox	1	0	CCC[NH+](CCC)c1ccc([N+](=O)[O-])cc1	CCCN(CCC)c1ccc([N+](=O)[O-])cc1	mol14441	CCCN(CCC)c1ccc([N+](=O)[O-])cc1
6.39	Datawarrior	2	1	C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1O	CN(C)Cc1ccc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1[O-]	mol14442	CN(C)Cc1ccc(CN(C)C)c(O)c1O
6.3899999	OCHEM	2	1	C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1O	CN(C)Cc1ccc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1[O-]	mol14442	CN(C)Cc1ccc(CN(C)C)c(O)c1O
6.3899998664856	QSARToolbox	2	1	C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1O	CN(C)Cc1ccc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1ccc(C[NH+](C)C)c(O)c1[O-]	mol14442	CN(C)Cc1ccc(CN(C)C)c(O)c1O
7.22	Datawarrior	2	1	C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1	C[NH+](C)Cc1cc(O)c([O-])c(C[NH+](C)C)c1,C[NH+](C)Cc1cc([O-])c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O	mol14443	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
7.2199998	OCHEM	2	1	C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1	C[NH+](C)Cc1cc(O)c([O-])c(C[NH+](C)C)c1,C[NH+](C)Cc1cc([O-])c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O	mol14443	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
7.21999979019165	QSARToolbox	2	1	C[NH+](C)Cc1cc(O)c(O)c(C[NH+](C)C)c1	C[NH+](C)Cc1cc(O)c([O-])c(C[NH+](C)C)c1,C[NH+](C)Cc1cc([O-])c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(O)c(O)c(C[NH+](C)C)c1,CN(C)Cc1cc(C[NH+](C)C)cc(O)c1O	mol14443	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1
7.46	Datawarrior	0	-1	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=S)NC1=O	mol11648	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
12.36	Datawarrior	-1	-2	CCC(CC)C1(CC)C(=O)[N-]C(=S)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=S)[N-]C1=O	mol11648	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
7.46000003814697	QSARToolbox	0	-1	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O	CCC(CC)C1(CC)C(=O)[N-]C(=S)NC1=O	mol11648	CCC(CC)C1(CC)C(=O)NC(=S)NC1=O
7.95	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
7.9499998	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
8.0	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
7.80999994277954	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccccc1C	CCN(CC)CC(=O)Nc1ccccc1C	mol14444	CCN(CC)CC(=O)Nc1ccccc1C
8.07	Datawarrior	1	0	CC[NH+](CC)CC(=O)NCc1ccccc1	CCN(CC)CC(=O)NCc1ccccc1	mol14445	CCN(CC)CC(=O)NCc1ccccc1
8.0699997	OCHEM	1	0	CC[NH+](CC)CC(=O)NCc1ccccc1	CCN(CC)CC(=O)NCc1ccccc1	mol14445	CCN(CC)CC(=O)NCc1ccccc1
8.06999969482422	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NCc1ccccc1	CCN(CC)CC(=O)NCc1ccccc1	mol14445	CCN(CC)CC(=O)NCc1ccccc1
8.01	Datawarrior	1	0	CCC[NH2+]CC(=O)Nc1c(C)cccc1C	CCCNCC(=O)Nc1c(C)cccc1C	mol14446	CCCNCC(=O)Nc1c(C)cccc1C
8.0100002	OCHEM	1	0	CCC[NH2+]CC(=O)Nc1c(C)cccc1C	CCCNCC(=O)Nc1c(C)cccc1C	mol14446	CCCNCC(=O)Nc1c(C)cccc1C
8.13	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
8.1300001	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
8.13000011444092	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
8.17000007629395	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1	CCN(CC)CC(=O)Nc1ccc(C)cc1	mol14447	CCN(CC)CC(=O)Nc1ccc(C)cc1
7.32	Datawarrior	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.3200002	OCHEM	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.9	OCHEM	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.8	Baltruschat ChEMBL	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.32000017166138	QSARToolbox	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
7.89	AttenGpKa training set	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol14448	CCCNC(C)C(=O)Nc1ccccc1C
8.45	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1ccccc1	CCN(CC)C(=S)[N-]C(=O)c1ccccc1	mol14449	CCN(CC)C(=S)NC(=O)c1ccccc1
8.4499998	OCHEM	0	-1	CCN(CC)C(=S)NC(=O)c1ccccc1	CCN(CC)C(=S)[N-]C(=O)c1ccccc1	mol14449	CCN(CC)C(=S)NC(=O)c1ccccc1
8.44999980926514	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccccc1	CCN(CC)C(=S)[N-]C(=O)c1ccccc1	mol14449	CCN(CC)C(=S)NC(=O)c1ccccc1
9.3	Datawarrior	0	-1	C[NH+](C)c1cccc(C(=N[O-])C(F)(F)F)c1,CN(C)c1cccc(C(=NO)C(F)(F)F)c1	CN(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol14450	CN(C)c1cccc(C(=NO)C(F)(F)F)c1
9.3000002	OCHEM	0	-1	C[NH+](C)c1cccc(C(=N[O-])C(F)(F)F)c1,CN(C)c1cccc(C(=NO)C(F)(F)F)c1	CN(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol14450	CN(C)c1cccc(C(=NO)C(F)(F)F)c1
9.30000019073486	QSARToolbox	0	-1	C[NH+](C)c1cccc(C(=N[O-])C(F)(F)F)c1,CN(C)c1cccc(C(=NO)C(F)(F)F)c1	CN(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol14450	CN(C)c1cccc(C(=NO)C(F)(F)F)c1
9.0	Datawarrior	1	0	Cc1cc([C@@H](N)CO)c(O)c([C@@H]([NH3+])CO)c1,Cc1cc([C@@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1	Cc1cc([C@@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1	mol14451	Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
6.3	Datawarrior	2	1	Cc1cc([C@@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1	Cc1cc([C@@H](N)CO)c(O)c([C@@H]([NH3+])CO)c1,Cc1cc([C@@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1	mol14451	Cc1cc([C@@H](N)CO)c(O)c([C@@H](N)CO)c1
7.47	Datawarrior	0	-1	CC[C@H](C(=O)[O-])[C@H](CO)Cc1c[nH+]cn1C,CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C	CC[C@H](C(=O)[O-])[C@H](CO)Cc1cncn1C	mol14452	CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C
7.46999979019165	QSARToolbox	0	-1	CC[C@H](C(=O)[O-])[C@H](CO)Cc1c[nH+]cn1C,CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C	CC[C@H](C(=O)[O-])[C@H](CO)Cc1cncn1C	mol14452	CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C
10.99	Datawarrior	0	-1	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1[O-],CCN(CC)Cc1cc([N+](=O)[O-])ccc1O	CCN(CC)Cc1cc([N+](=O)[O-])ccc1[O-]	mol14453	CCN(CC)Cc1cc([N+](=O)[O-])ccc1O
5.75	Datawarrior	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1O	CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1[O-],CCN(CC)Cc1cc([N+](=O)[O-])ccc1O	mol14453	CCN(CC)Cc1cc([N+](=O)[O-])ccc1O
10.02	Datawarrior	1	0	CCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCNCc1ccc(C)cc1	mol14454	CCCCCCCNCc1ccc(C)cc1
3.8	Datawarrior	0	-1	O=C(O)/C=C\C(=O)NOCc1ccccc1	O=C([O-])/C=C\C(=O)NOCc1ccccc1	mol14455	O=C(O)/C=C\C(=O)NOCc1ccccc1
10.0	Datawarrior	-1	-2	O=C([O-])/C=C\C(=O)NOCc1ccccc1	O=C([O-])/C=C\C(=O)[N-]OCc1ccccc1	mol14455	O=C(O)/C=C\C(=O)NOCc1ccccc1
4.6	Datawarrior	0	-1	O=C(O)CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)NOCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
10.2	Datawarrior	-1	-2	O=C([O-])CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)[N-]OCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
4.5999999	OCHEM	0	-1	O=C(O)CCC(=O)NOCc1ccccc1	O=C([O-])CCC(=O)NOCc1ccccc1	mol11600	O=C(O)CCC(=O)NOCc1ccccc1
1.95	Datawarrior	1	0	C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC
9.52	Datawarrior	0	-1	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)OC,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)OC	mol14456	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OC
2.77	Datawarrior	0	-1	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O,CC[NH+](CC)S(=O)(=O)c1ccsc1C(=O)[O-]	CCN(CC)S(=O)(=O)c1ccsc1C(=O)[O-]	mol14457	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O
2.76999998092651	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O,CC[NH+](CC)S(=O)(=O)c1ccsc1C(=O)[O-]	CCN(CC)S(=O)(=O)c1ccsc1C(=O)[O-]	mol14457	CCN(CC)S(=O)(=O)c1ccsc1C(=O)O
10.15	Datawarrior	-1	-2	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1O	O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1[O-]	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
7.95	Datawarrior	0	-1	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1O,O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O,O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1O	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
2.12	Datawarrior	1	0	O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1O,O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O,O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
2.1199999	OCHEM	1	0	O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1O,O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O,O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
7.94999980926514	QSARToolbox	0	-1	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1O,O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1O,O=C(O)[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-]	O=C(O)[C@@H](CO)NCc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)[NH2+]Cc1cc(Cl)ccc1[O-],O=C([O-])[C@@H](CO)NCc1cc(Cl)ccc1O	mol14458	O=C(O)C(CO)NCc1cc(Cl)ccc1O
11.2	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)[N-]CCC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CCC(=O)[O-])cc1	mol14459	Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1
11.1999998092651	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)[N-]CCC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CCC(=O)[O-])cc1	mol14459	Cc1ccc(S(=O)(=O)NCCC(=O)O)cc1
5.75	Datawarrior	1	0	COCC[NH+]=C(c1ccccc1)C(C)(C)O	COCCN=C(c1ccccc1)C(C)(C)O	mol14460	COCCN=C(c1ccccc1)C(C)(C)O
8.9	Datawarrior	1	0	CC[NH+](CC)CCOC(=O)c1ccccc1	CCN(CC)CCOC(=O)c1ccccc1	mol1766	CCN(CC)CCOC(=O)c1ccccc1
8.8999996	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccccc1	CCN(CC)CCOC(=O)c1ccccc1	mol1766	CCN(CC)CCOC(=O)c1ccccc1
8.85	OCHEM	1	0	CC[NH+](CC)CCOC(=O)c1ccccc1	CCN(CC)CCOC(=O)c1ccccc1	mol1766	CCN(CC)CCOC(=O)c1ccccc1
4.75	Datawarrior	0	-1	N#C[C@@H](CCCCC(=O)O)c1ccccc1	N#C[C@@H](CCCCC(=O)[O-])c1ccccc1	mol14461	N#CC(CCCCC(=O)O)c1ccccc1
10.0	Datawarrior	1	0	C[NH+](C)CCCCC(=O)Oc1ccccc1	CN(C)CCCCC(=O)Oc1ccccc1	mol14462	CN(C)CCCCC(=O)Oc1ccccc1
9.53	Datawarrior	1	0	Cc1ccc(OC(=O)CCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCN(C)C)cc1	mol14463	Cc1ccc(OC(=O)CCCN(C)C)cc1
9.5299997	OCHEM	1	0	Cc1ccc(OC(=O)CCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCN(C)C)cc1	mol14463	Cc1ccc(OC(=O)CCCN(C)C)cc1
9.52999973297119	QSARToolbox	1	0	Cc1ccc(OC(=O)CCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCN(C)C)cc1	mol14463	Cc1ccc(OC(=O)CCCN(C)C)cc1
7.66	Datawarrior	1	0	CCOC(=O)C[C@H](c1ccccc1)[NH+](C)C	CCOC(=O)C[C@H](c1ccccc1)N(C)C	mol14464	CCOC(=O)CC(c1ccccc1)N(C)C
7.6599998	OCHEM	1	0	CCOC(=O)C[C@H](c1ccccc1)[NH+](C)C	CCOC(=O)C[C@H](c1ccccc1)N(C)C	mol14464	CCOC(=O)CC(c1ccccc1)N(C)C
6.34000015258789	QSARToolbox	1	0	CCOC(=O)C[C@H](c1ccccc1)[NH+](C)C	CCOC(=O)C[C@H](c1ccccc1)N(C)C	mol14464	CCOC(=O)CC(c1ccccc1)N(C)C
9.69	Datawarrior	0	-1	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc(C#N)cc1)C(C)=O,CC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O	mol14465	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
9.6899996	OCHEM	0	-1	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc(C#N)cc1)C(C)=O,CC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O	mol14465	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
9.6899995803833	QSARToolbox	0	-1	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc(C#N)cc1)C(C)=O,CC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O	mol14465	CC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
11.48	Datawarrior	0	-1	C[NH+](C)Cc1cc(CC(C)(C)C)ccc1[O-],CN(C)Cc1cc(CC(C)(C)C)ccc1O	CN(C)Cc1cc(CC(C)(C)C)ccc1[O-]	mol14466	CN(C)Cc1cc(CC(C)(C)C)ccc1O
11.85	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(CC(C)(C)C)ccc1[O-],CN(C)Cc1cc(CC(C)(C)C)ccc1O	CN(C)Cc1cc(CC(C)(C)C)ccc1[O-]	mol14466	CN(C)Cc1cc(CC(C)(C)C)ccc1O
8.66	Datawarrior	1	0	Cc1ccc(C(C)C)c(OCC[NH+](C)C)c1	Cc1ccc(C(C)C)c(OCCN(C)C)c1	mol14467	Cc1ccc(C(C)C)c(OCCN(C)C)c1
8.6599998	OCHEM	1	0	Cc1ccc(C(C)C)c(OCC[NH+](C)C)c1	Cc1ccc(C(C)C)c(OCCN(C)C)c1	mol14467	Cc1ccc(C(C)C)c(OCCN(C)C)c1
8.65999984741211	QSARToolbox	1	0	Cc1ccc(C(C)C)c(OCC[NH+](C)C)c1	Cc1ccc(C(C)C)c(OCCN(C)C)c1	mol14467	Cc1ccc(C(C)C)c(OCCN(C)C)c1
5.13	Datawarrior	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
11.76	Datawarrior	0	-1	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
5.1300001	OCHEM	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
5.13000011444092	QSARToolbox	1	0	CC[NH+](CC)Cc1c(O)c(Cl)cc(Cl)c1Cl	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl,CC[NH+](CC)Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol14468	CCN(CC)Cc1c(O)c(Cl)cc(Cl)c1Cl
2.4	Datawarrior	1	0	COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)O	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)[O-]	mol14469	COC(=O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1C(C)O
9.41	Datawarrior	0	-1	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@@H](C)O)C[NH2+][C@@H]1C(=O)[O-]	COC(=O)C[C@H]1[C@H]([C@@H](C)O)CN[C@@H]1C(=O)[O-]	mol14469	COC(=O)C[C@@H]1[C@@H](C(=O)O)NC[C@H]1C(C)O
1.8	Datawarrior	0	-1	CCO[P@](=O)(O)NS(=O)(=O)c1ccccc1	CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1,CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14470	CCOP(=O)(O)NS(=O)(=O)c1ccccc1
6.5	Datawarrior	-1	-2	CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1,CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1	CCO[P@](=O)([O-])[N-]S(=O)(=O)c1ccccc1	mol14470	CCOP(=O)(O)NS(=O)(=O)c1ccccc1
1.79999995231628	QSARToolbox	0	-1	CCO[P@](=O)(O)NS(=O)(=O)c1ccccc1	CCO[P@](=O)([O-])NS(=O)(=O)c1ccccc1,CCO[P@](=O)(O)[N-]S(=O)(=O)c1ccccc1	mol14470	CCOP(=O)(O)NS(=O)(=O)c1ccccc1
3.1	Datawarrior	0	-1	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)O,CC(=O)NS(=O)(=O)c1ccccc1C(=O)[O-]	mol14471	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O
3.0999999	OCHEM	0	-1	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)O,CC(=O)NS(=O)(=O)c1ccccc1C(=O)[O-]	mol14471	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O
3.09999990463257	QSARToolbox	0	-1	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O	CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)O,CC(=O)NS(=O)(=O)c1ccccc1C(=O)[O-]	mol14471	CC(=O)NS(=O)(=O)c1ccccc1C(=O)O
6.8	Datawarrior	0	-1	CCC(=O)NOC(=O)/C=C/c1ccccc1	CCC(=O)[N-]OC(=O)/C=C/c1ccccc1	mol14472	CCC(=O)NOC(=O)/C=C/c1ccccc1
6.80000019073486	QSARToolbox	0	-1	CCC(=O)NOC(=O)/C=C/c1ccccc1	CCC(=O)[N-]OC(=O)/C=C/c1ccccc1	mol14472	CCC(=O)NOC(=O)/C=C/c1ccccc1
4.8	Datawarrior	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
4.8000002	OCHEM	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
4.80000019073486	QSARToolbox	0	-1	CC(C)(C(=O)O)[C@@H](C(N)=O)c1ccccc1	CC(C)(C(=O)[O-])[C@@H](C(N)=O)c1ccccc1	mol14473	CC(C)(C(=O)O)C(C(N)=O)c1ccccc1
5.5	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1	N#CC(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1	mol14475	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1
4.6	Datawarrior	2	1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]c[nH+]1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1	mol14476	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1
4.5999999	OCHEM	2	1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]c[nH+]1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1	mol14476	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1
4.59999990463257	QSARToolbox	2	1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]c[nH+]1	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1	mol14476	C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1
9.56	Datawarrior	0	-1	C[NH+](C)Cc1ccc(NC(=O)/C=N/[O-])cc1,CN(C)Cc1ccc(NC(=O)/C=N/O)cc1	CN(C)Cc1ccc(NC(=O)/C=N/[O-])cc1	mol14477	CN(C)Cc1ccc(NC(=O)/C=N/O)cc1
8.43	Datawarrior	1	0	C[NH+](C)Cc1ccc(NC(=O)/C=N/O)cc1,CN(C)Cc1ccc(NC(=O)/C=[NH+]/O)cc1	C[NH+](C)Cc1ccc(NC(=O)/C=N/[O-])cc1,CN(C)Cc1ccc(NC(=O)/C=N/O)cc1	mol14477	CN(C)Cc1ccc(NC(=O)/C=N/O)cc1
9.12	Datawarrior	0	-1	CN(C)Cc1cccc(NC(=O)/C=N/O)c1,C[NH+](C)Cc1cccc(NC(=O)/C=N/[O-])c1	CN(C)Cc1cccc(NC(=O)/C=N/[O-])c1	mol14478	CN(C)Cc1cccc(NC(=O)/C=N/O)c1
8.28	Datawarrior	1	0	C[NH+](C)Cc1cccc(NC(=O)/C=N/O)c1,CN(C)Cc1cccc(NC(=O)/C=[NH+]/O)c1	CN(C)Cc1cccc(NC(=O)/C=N/O)c1,C[NH+](C)Cc1cccc(NC(=O)/C=N/[O-])c1	mol14478	CN(C)Cc1cccc(NC(=O)/C=N/O)c1
9.49	Datawarrior	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
10.8	Datawarrior	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
9.4899998	OCHEM	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
10.8000001907349	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NCCC(N)=[NH2+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1	mol14479	Cc1ccc(S(=O)(=O)NCCC(=N)N)cc1
3.11	Datawarrior	1	0	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1	C[N+](C)(C)[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol14480	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1
3.1099999	OCHEM	1	0	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1	C[N+](C)(C)[N-]C(=O)c1ccc([N+](=O)[O-])cc1	mol14480	C[N+](C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1
3.16	Datawarrior	1	0	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1	C[N+](C)(C)[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol14481	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1
3.1600001	OCHEM	1	0	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1	C[N+](C)(C)[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol14481	C[N+](C)(C)NC(=O)c1cccc([N+](=O)[O-])c1
3.52	Datawarrior	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
2.01	OCHEM	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
3.4300000667572	QSARToolbox	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
3.60999989509583	QSARToolbox	0	-1	O=C(O)C1c2ccccc2-c2ccccc21	O=C([O-])C1c2ccccc2-c2ccccc21	mol14482	O=C(O)C1c2ccccc2-c2ccccc21
2.01	Datawarrior	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
9.61	Datawarrior	-1	-2	[O-]C(O)=C1c2ccccc2-c2ccccc21	[O-]C([O-])=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
2.00999999046326	QSARToolbox	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
2.105	AttenGpKa training set	0	-1	OC(O)=C1c2ccccc2-c2ccccc21	[O-]C(O)=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
9.605	AttenGpKa training set	-1	-2	[O-]C(O)=C1c2ccccc2-c2ccccc21	[O-]C([O-])=C1c2ccccc2-c2ccccc21	mol14483	OC(O)=C1c2ccccc2-c2ccccc21
8.04	Datawarrior	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
11.47	Datawarrior	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
8.03999996185303	QSARToolbox	-1	-2	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1O	Cc1ccc2c(c1[O-])-c1c-2ccc(C)c1[O-]	mol14484	Cc1ccc2c(c1O)-c1c-2ccc(C)c1O
3.24	Datawarrior	0	-1	O=C(O)[C@]12C[C@@]3(F)C[C@](F)(C[C@](F)(C3)C1)C2	O=C([O-])[C@]12C[C@@]3(F)C[C@](F)(C[C@](F)(C3)C1)C2	mol14485	O=C(O)C12CC3(F)CC(F)(CC(F)(C3)C1)C2
3.38	Datawarrior	0	-1	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1	c1cc(-c2nn[n-]n2)cc(-c2nnn[nH]2)c1,c1cc(-c2nn[nH]n2)cc(-c2nnn[n-]2)c1	mol14486	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1
3.3800001	OCHEM	0	-1	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1	c1cc(-c2nn[n-]n2)cc(-c2nnn[nH]2)c1,c1cc(-c2nn[nH]n2)cc(-c2nnn[n-]2)c1	mol14486	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1
3.38000011444092	QSARToolbox	0	-1	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1	c1cc(-c2nn[n-]n2)cc(-c2nnn[nH]2)c1,c1cc(-c2nn[nH]n2)cc(-c2nnn[n-]2)c1	mol14486	c1cc(-c2nn[nH]n2)cc(-c2nnn[nH]2)c1
3.44	Datawarrior	-1	-2	c1cc(-c2nnn[nH]2)ccc1-c1nnn[n-]1	c1cc(-c2nnn[n-]2)ccc1-c1nnn[n-]1	mol14487	c1cc(-c2nnn[nH]2)ccc1-c1nnn[nH]1
3.4400001	OCHEM	-1	-2	c1cc(-c2nnn[nH]2)ccc1-c1nnn[n-]1	c1cc(-c2nnn[n-]2)ccc1-c1nnn[n-]1	mol14487	c1cc(-c2nnn[nH]2)ccc1-c1nnn[nH]1
3.44000005722046	QSARToolbox	-1	-2	c1cc(-c2nnn[nH]2)ccc1-c1nnn[n-]1	c1cc(-c2nnn[n-]2)ccc1-c1nnn[n-]1	mol14487	c1cc(-c2nnn[nH]2)ccc1-c1nnn[nH]1
2.71	Datawarrior	-1	-2	c1ccc(-c2nnn[nH]2)c(-c2nnn[n-]2)c1	c1ccc(-c2nnn[n-]2)c(-c2nnn[n-]2)c1	mol14488	c1ccc(-c2nnn[nH]2)c(-c2nnn[nH]2)c1
2.71000003814697	QSARToolbox	-1	-2	c1ccc(-c2nnn[nH]2)c(-c2nnn[n-]2)c1	c1ccc(-c2nnn[n-]2)c(-c2nnn[n-]2)c1	mol14488	c1ccc(-c2nnn[nH]2)c(-c2nnn[nH]2)c1
8.42	Datawarrior	0	-1	c1coc(CSc2ncnc3nc[nH]c23)c1	c1coc(CSc2ncnc3nc[n-]c23)c1	mol14489	c1coc(CSc2ncnc3nc[nH]c23)c1
8.4200001	OCHEM	0	-1	c1coc(CSc2ncnc3nc[nH]c23)c1	c1coc(CSc2ncnc3nc[n-]c23)c1	mol14489	c1coc(CSc2ncnc3nc[nH]c23)c1
8.42000007629395	QSARToolbox	0	-1	c1coc(CSc2ncnc3nc[nH]c23)c1	c1coc(CSc2ncnc3nc[n-]c23)c1	mol14489	c1coc(CSc2ncnc3nc[nH]c23)c1
5.99	Datawarrior	0	-1	O=C1c2ncnc([O-])c2C(=O)c2[nH+]c[nH]c21,O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21,O=C1c2[nH]cnc2C(=O)c2c([O-])nc[nH+]c21	O=C1c2ncnc(O)c2C(=O)c2nc[n-]c21,O=C1c2ncnc([O-])c2C(=O)c2nc[nH]c21	mol14490	O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21
5.9899998	OCHEM	0	-1	O=C1c2ncnc([O-])c2C(=O)c2[nH+]c[nH]c21,O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21,O=C1c2[nH]cnc2C(=O)c2c([O-])nc[nH+]c21	O=C1c2ncnc(O)c2C(=O)c2nc[n-]c21,O=C1c2ncnc([O-])c2C(=O)c2nc[nH]c21	mol14490	O=C1c2ncnc(O)c2C(=O)c2nc[nH]c21
11.01	Datawarrior	1	0	Cn1c2ccccc2c(=[NH2+])c2ccccc21	Cn1c2ccccc2c(=N)c2ccccc21	mol14491	Cn1c2ccccc2c(=N)c2ccccc21
4.62	Datawarrior	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
4.6199999	OCHEM	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
4.61999988555908	QSARToolbox	2	1	C[NH+]1CC[NH+](C)c2cccc3cccc1c23	CN1CC[NH+](C)c2cccc3cccc1c23	mol14492	CN1CCN(C)c2cccc3cccc1c23
10.35	Datawarrior	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.3	Hunt	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
9.92000007629395	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.3500003814697	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.1300001144409	QSARToolbox	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
10.385	AttenGpKa training set	1	0	c1ccc2c(CC3=[NH+]CCN3)cccc2c1	c1ccc2c(CC3=NCCN3)cccc2c1	mol1987	c1ccc2c(CC3=NCCN3)cccc2c1
7.45	Datawarrior	1	0	Cc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol14493	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2
7.4499998	OCHEM	1	0	Cc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol14493	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2
7.44999980926514	QSARToolbox	1	0	Cc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol14493	Cc1cc(Cl)n(C)c2nc3ccccc3c1-2
3.4	Datawarrior	1	0	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	Nc1cccc(-c2nc3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
0.07	Datawarrior	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
3.4000001	OCHEM	1	0	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	Nc1cccc(-c2nc3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
0.0700000002980232	QSARToolbox	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
2.6	Datawarrior	1	0	[NH3+]c1ccccc1-c1nc2ccccc2s1,Nc1ccccc1-c1[nH+]c2ccccc2s1	Nc1ccccc1-c1nc2ccccc2s1	mol14495	Nc1ccccc1-c1nc2ccccc2s1
-1.8	Datawarrior	2	1	[NH3+]c1ccccc1-c1[nH+]c2ccccc2s1	[NH3+]c1ccccc1-c1nc2ccccc2s1,Nc1ccccc1-c1[nH+]c2ccccc2s1	mol14495	Nc1ccccc1-c1nc2ccccc2s1
2.5999999	OCHEM	1	0	[NH3+]c1ccccc1-c1nc2ccccc2s1,Nc1ccccc1-c1[nH+]c2ccccc2s1	Nc1ccccc1-c1nc2ccccc2s1	mol14495	Nc1ccccc1-c1nc2ccccc2s1
3.0	Datawarrior	1	0	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	Nc1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
0.1	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
0.100000001490116	QSARToolbox	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
-1.62	Datawarrior	1	0	[O-][n+]1c2ccccc2[n+](O)c2ccccc21	[O-][n+]1c2ccccc2[n+]([O-])c2ccccc21	mol14497	[O-][n+]1c2ccccc2[n+](O)c2ccccc21
9.26	Datawarrior	0	-1	CN1c2ccccc2[NH2+]c2c([O-])cccc21,CN1c2ccccc2Nc2c(O)cccc21,C[NH+]1c2ccccc2Nc2c([O-])cccc21	CN1c2ccccc2Nc2c([O-])cccc21	mol14498	CN1c2ccccc2Nc2c(O)cccc21
9.2600002	OCHEM	0	-1	CN1c2ccccc2[NH2+]c2c([O-])cccc21,CN1c2ccccc2Nc2c(O)cccc21,C[NH+]1c2ccccc2Nc2c([O-])cccc21	CN1c2ccccc2Nc2c([O-])cccc21	mol14498	CN1c2ccccc2Nc2c(O)cccc21
9.26000022888184	QSARToolbox	0	-1	CN1c2ccccc2[NH2+]c2c([O-])cccc21,CN1c2ccccc2Nc2c(O)cccc21,C[NH+]1c2ccccc2Nc2c([O-])cccc21	CN1c2ccccc2Nc2c([O-])cccc21	mol14498	CN1c2ccccc2Nc2c(O)cccc21
10.1	Datawarrior	0	-1	CN1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2Nc2ccc([O-])cc21	CN1c2ccccc2Nc2ccc([O-])cc21	mol14500	CN1c2ccccc2Nc2ccc(O)cc21
1.0	Datawarrior	1	0	C[NH+]1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2[NH2+]c2ccc(O)cc21	CN1c2ccccc2[NH2+]c2ccc([O-])cc21,CN1c2ccccc2Nc2ccc(O)cc21,C[NH+]1c2ccccc2Nc2ccc([O-])cc21	mol14500	CN1c2ccccc2Nc2ccc(O)cc21
7.2	Datawarrior	0	-1	Cc1ccc2[nH+]c3ccc([O-])cc3nc2c1,Cc1ccc2nc3ccc([O-])cc3[nH+]c2c1,Cc1ccc2nc3ccc(O)cc3nc2c1	Cc1ccc2nc3ccc([O-])cc3nc2c1	mol14501	Cc1ccc2nc3ccc(O)cc3nc2c1
7.1999998	OCHEM	0	-1	Cc1ccc2[nH+]c3ccc([O-])cc3nc2c1,Cc1ccc2nc3ccc([O-])cc3[nH+]c2c1,Cc1ccc2nc3ccc(O)cc3nc2c1	Cc1ccc2nc3ccc([O-])cc3nc2c1	mol14501	Cc1ccc2nc3ccc(O)cc3nc2c1
7.19999980926514	QSARToolbox	0	-1	Cc1ccc2[nH+]c3ccc([O-])cc3nc2c1,Cc1ccc2nc3ccc([O-])cc3[nH+]c2c1,Cc1ccc2nc3ccc(O)cc3nc2c1	Cc1ccc2nc3ccc([O-])cc3nc2c1	mol14501	Cc1ccc2nc3ccc(O)cc3nc2c1
14.56	Datawarrior	0	-1	COc1ccc2[nH]c3c(C)nccc3c2c1	COc1ccc2[n-]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
7.09	Datawarrior	1	0	COc1ccc2[nH]c3c(C)[nH+]ccc3c2c1	COc1ccc2[nH]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
7.0900002	OCHEM	1	0	COc1ccc2[nH]c3c(C)[nH+]ccc3c2c1	COc1ccc2[nH]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
7.09000015258789	QSARToolbox	1	0	COc1ccc2[nH]c3c(C)[nH+]ccc3c2c1	COc1ccc2[nH]c3c(C)nccc3c2c1	mol14502	COc1ccc2[nH]c3c(C)nccc3c2c1
14.54	Datawarrior	0	-1	COc1ccc2[nH]c3c(c2c1)CCN=C3C	COc1ccc2[n-]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
9.21	Datawarrior	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
4.78999996185303	QSARToolbox	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH+]=C3C	COc1ccc2[nH]c3c(c2c1)CCN=C3C	mol14503	COc1ccc2[nH]c3c(c2c1)CCN=C3C
15.34	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
9.72	Datawarrior	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
9.7200003	OCHEM	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
4.34999990463257	QSARToolbox	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
15.3400001525879	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
10.0	AttenGpKa training set	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
15.6	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3
15.6000003814697	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3
4.85	Datawarrior	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
4.8499999	OCHEM	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
3.5	QSARToolbox	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
4.9	AttenGpKa training set	1	0	C[n+]1c2ccccc2[nH+]c2c([O-])cccc21,C[n+]1c2ccccc2nc2c(O)cccc21	C[n+]1c2ccccc2nc2c([O-])cccc21	mol14506	C[n+]1c2ccccc2nc2c(O)cccc21
3.0	Datawarrior	1	0	C[n+]1c2ccccc2nc2ccc(O)cc21,C[n+]1c2ccccc2[nH+]c2ccc([O-])cc21	C[n+]1c2ccccc2nc2ccc([O-])cc21	mol14507	C[n+]1c2ccccc2nc2ccc(O)cc21
7.44	Datawarrior	0	-1	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
5.26	Datawarrior	-1	-2	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[n-]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
6.59	Datawarrior	-1	-2	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[n-]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
7.4400001	OCHEM	0	-1	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
5.26000022888184	QSARToolbox	-1	-2	c1c[n-]c(P(c2ncc[nH]2)c2ncc[nH]2)n1	c1c[n-]c(P(c2ncc[n-]2)c2ncc[nH]2)n1	mol14508	c1c[nH]c(P(c2ncc[nH]2)c2ncc[nH]2)n1
2.6	Datawarrior	1	0	Nc1nc[nH+]c2c1nnn2Cc1ccco1,Nc1ncnc2c1[nH+]nn2Cc1ccco1,Nc1ncnc2c1n[nH+]n2Cc1ccco1,[NH3+]c1ncnc2c1nnn2Cc1ccco1,Nc1[nH+]cnc2c1nnn2Cc1ccco1	Nc1ncnc2c1nnn2Cc1ccco1	mol14509	Nc1ncnc2c1nnn2Cc1ccco1
2.5999999	OCHEM	1	0	Nc1nc[nH+]c2c1nnn2Cc1ccco1,Nc1ncnc2c1[nH+]nn2Cc1ccco1,Nc1ncnc2c1n[nH+]n2Cc1ccco1,[NH3+]c1ncnc2c1nnn2Cc1ccco1,Nc1[nH+]cnc2c1nnn2Cc1ccco1	Nc1ncnc2c1nnn2Cc1ccco1	mol14509	Nc1ncnc2c1nnn2Cc1ccco1
2.59999990463257	QSARToolbox	1	0	Nc1nc[nH+]c2c1nnn2Cc1ccco1,Nc1ncnc2c1[nH+]nn2Cc1ccco1,Nc1ncnc2c1n[nH+]n2Cc1ccco1,[NH3+]c1ncnc2c1nnn2Cc1ccco1,Nc1[nH+]cnc2c1nnn2Cc1ccco1	Nc1ncnc2c1nnn2Cc1ccco1	mol14509	Nc1ncnc2c1nnn2Cc1ccco1
4.5	Datawarrior	1	0	Cc1ccc2[nH+]c3ccc(C)cc3cc2c1	Cc1ccc2nc3ccc(C)cc3cc2c1	mol14510	Cc1ccc2nc3ccc(C)cc3cc2c1
9.5	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccc(C)cc3cc2c1	Cc1ccc2nc3ccc(C)cc3cc2c1	mol14510	Cc1ccc2nc3ccc(C)cc3cc2c1
-0.48	Datawarrior	1	0	Cc1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol14511	Cc1ccc(N(CC2CO2)CC2CO2)cc1
-0.47999999	OCHEM	1	0	Cc1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol14511	Cc1ccc(N(CC2CO2)CC2CO2)cc1
5.75	Datawarrior	1	0	c1ccc(C[NH+](C[C@H]2CO2)C[C@H]2CO2)cc1	c1ccc(CN(C[C@H]2CO2)C[C@H]2CO2)cc1	mol14512	c1ccc(CN(CC2CO2)CC2CO2)cc1
7.0	Datawarrior	1	0	COc1c2ccccc2[nH+]c2ccccc12	COc1c2ccccc2nc2ccccc12	mol5013	COc1c2ccccc2nc2ccccc12
3.48	Datawarrior	1	0	c1ccc(C2=[NH+]c3ccccc3CO2)cc1	c1ccc(C2=Nc3ccccc3CO2)cc1	mol14513	c1ccc(C2=Nc3ccccc3CO2)cc1
3.48000001907349	QSARToolbox	1	0	c1ccc(C2=[NH+]c3ccccc3CO2)cc1	c1ccc(C2=Nc3ccccc3CO2)cc1	mol14513	c1ccc(C2=Nc3ccccc3CO2)cc1
2.38	Datawarrior	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
2.3800001	OCHEM	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
2.38000011444092	QSARToolbox	1	0	COc1[nH+]c2ccccc2c2ccccc12	COc1nc2ccccc2c2ccccc12	mol5040	COc1nc2ccccc2c2ccccc12
4.19	Datawarrior	1	0	Nc1[nH+]cnc2c1ncn2C1CCCCC1,[NH3+]c1ncnc2c1ncn2C1CCCCC1,Nc1ncnc2c1[nH+]cn2C1CCCCC1,Nc1nc[nH+]c2c1ncn2C1CCCCC1	Nc1ncnc2c1ncn2C1CCCCC1	mol14514	Nc1ncnc2c1ncn2C1CCCCC1
4.1900001	OCHEM	1	0	Nc1[nH+]cnc2c1ncn2C1CCCCC1,[NH3+]c1ncnc2c1ncn2C1CCCCC1,Nc1ncnc2c1[nH+]cn2C1CCCCC1,Nc1nc[nH+]c2c1ncn2C1CCCCC1	Nc1ncnc2c1ncn2C1CCCCC1	mol14514	Nc1ncnc2c1ncn2C1CCCCC1
4.2	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1,c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1,c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
10.2	Datawarrior	0	-1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	c1nc(NC2CCCCC2)c2[n-]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
4.1999998	OCHEM	1	0	c1nc([NH2+]C2CCCCC2)c2[nH]cnc2n1,c1nc2[nH+]cnc(NC3CCCCC3)c2[nH]1,c1nc(NC2CCCCC2)c2[nH]c[nH+]c2n1,c1nc2nc[nH+]c(NC3CCCCC3)c2[nH]1	c1nc(NC2CCCCC2)c2[nH]cnc2n1	mol4860	c1nc(NC2CCCCC2)c2[nH]cnc2n1
10.12	Datawarrior	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.46	Datawarrior	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.7775002	OCHEM	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
9.46000003814697	QSARToolbox	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14515	c1cc(C2CCCN2)nc(C2CCCN2)c1
10.14	Datawarrior	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14516	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1
9.39	Datawarrior	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14516	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1
9.39000034332275	QSARToolbox	1	0	c1cc([C@@H]2CCCN2)[nH+]c([C@@H]2CCCN2)c1,c1cc([C@@H]2CCCN2)nc([C@@H]2CCC[NH2+]2)c1	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1	mol14516	c1cc([C@@H]2CCCN2)nc([C@@H]2CCCN2)c1
11.0	Datawarrior	1	0	Nc1c2ccccc2nc2cccc([NH3+])c12,Nc1cccc2[nH+]c3ccccc3c(N)c12,Nc1cccc2nc3ccccc3c([NH3+])c12	Nc1cccc2nc3ccccc3c(N)c12	mol14517	Nc1cccc2nc3ccccc3c(N)c12
4.47	Datawarrior	1	0	Cn1c(-c2ccccn2)[nH+]c2ccccc21,Cn1c(-c2cccc[nH+]2)nc2ccccc21	Cn1c(-c2ccccn2)nc2ccccc21	mol14518	Cn1c(-c2ccccn2)nc2ccccc21
-1.27	Datawarrior	2	1	Cn1c(-c2cccc[nH+]2)[nH+]c2ccccc21	Cn1c(-c2ccccn2)[nH+]c2ccccc21,Cn1c(-c2cccc[nH+]2)nc2ccccc21	mol14518	Cn1c(-c2ccccn2)nc2ccccc21
4.4699998	OCHEM	1	0	Cn1c(-c2ccccn2)[nH+]c2ccccc21,Cn1c(-c2cccc[nH+]2)nc2ccccc21	Cn1c(-c2ccccn2)nc2ccccc21	mol14518	Cn1c(-c2ccccn2)nc2ccccc21
4.84	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n2ccnc12,Cc1cc(-c2ccccc2)nn2cc[nH+]c12	Cc1cc(-c2ccccc2)nn2ccnc12	mol14519	Cc1cc(-c2ccccc2)nn2ccnc12
4.8400002	OCHEM	1	0	Cc1cc(-c2ccccc2)[nH+]n2ccnc12,Cc1cc(-c2ccccc2)nn2cc[nH+]c12	Cc1cc(-c2ccccc2)nn2ccnc12	mol14519	Cc1cc(-c2ccccc2)nn2ccnc12
4.84000015258789	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[nH+]n2ccnc12,Cc1cc(-c2ccccc2)nn2cc[nH+]c12	Cc1cc(-c2ccccc2)nn2ccnc12	mol14519	Cc1cc(-c2ccccc2)nn2ccnc12
5.09	Datawarrior	1	0	Cc1cn2nc(-c3ccccc3)ccc2[nH+]1,Cc1cn2[nH+]c(-c3ccccc3)ccc2n1	Cc1cn2nc(-c3ccccc3)ccc2n1	mol14520	Cc1cn2nc(-c3ccccc3)ccc2n1
5.0900002	OCHEM	1	0	Cc1cn2nc(-c3ccccc3)ccc2[nH+]1,Cc1cn2[nH+]c(-c3ccccc3)ccc2n1	Cc1cn2nc(-c3ccccc3)ccc2n1	mol14520	Cc1cn2nc(-c3ccccc3)ccc2n1
5.09999990463257	QSARToolbox	1	0	Cc1cn2nc(-c3ccccc3)ccc2[nH+]1,Cc1cn2[nH+]c(-c3ccccc3)ccc2n1	Cc1cn2nc(-c3ccccc3)ccc2n1	mol14520	Cc1cn2nc(-c3ccccc3)ccc2n1
9.3	Datawarrior	1	0	Nc1c2ccccc2nc2c([NH3+])cccc12,Nc1c2ccccc2[nH+]c2c(N)cccc12,Nc1cccc2c([NH3+])c3ccccc3nc12	Nc1c2ccccc2nc2c(N)cccc12	mol14521	Nc1c2ccccc2nc2c(N)cccc12
9.3000002	OCHEM	1	0	Nc1c2ccccc2nc2c([NH3+])cccc12,Nc1c2ccccc2[nH+]c2c(N)cccc12,Nc1cccc2c([NH3+])c3ccccc3nc12	Nc1c2ccccc2nc2c(N)cccc12	mol14521	Nc1c2ccccc2nc2c(N)cccc12
9.30000019073486	QSARToolbox	1	0	Nc1c2ccccc2nc2c([NH3+])cccc12,Nc1c2ccccc2[nH+]c2c(N)cccc12,Nc1cccc2c([NH3+])c3ccccc3nc12	Nc1c2ccccc2nc2c(N)cccc12	mol14521	Nc1c2ccccc2nc2c(N)cccc12
4.8	Datawarrior	1	0	Cc1ccc2[nH+]c3ccc(N)cc3nc2c1,Cc1ccc2nc3ccc(N)cc3[nH+]c2c1,Cc1ccc2nc3ccc([NH3+])cc3nc2c1	Cc1ccc2nc3ccc(N)cc3nc2c1	mol14522	Cc1ccc2nc3ccc(N)cc3nc2c1
4.8000002	OCHEM	1	0	Cc1ccc2[nH+]c3ccc(N)cc3nc2c1,Cc1ccc2nc3ccc(N)cc3[nH+]c2c1,Cc1ccc2nc3ccc([NH3+])cc3nc2c1	Cc1ccc2nc3ccc(N)cc3nc2c1	mol14522	Cc1ccc2nc3ccc(N)cc3nc2c1
4.80000019073486	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccc(N)cc3nc2c1,Cc1ccc2nc3ccc(N)cc3[nH+]c2c1,Cc1ccc2nc3ccc([NH3+])cc3nc2c1	Cc1ccc2nc3ccc(N)cc3nc2c1	mol14522	Cc1ccc2nc3ccc(N)cc3nc2c1
2.26	Datawarrior	2	1	C[n+]1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
8.89	Datawarrior	1	0	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	C[n+]1ccc(-c2nc3ccccc3[n-]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
8.8900003	OCHEM	1	0	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	C[n+]1ccc(-c2nc3ccccc3[n-]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
2.25999999046326	QSARToolbox	2	1	C[n+]1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1	mol14523	C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1
4.75	Datawarrior	0	-1	Cc1cc(C)c2c(O)c(CC(=O)O)oc2c1	Cc1cc(C)c2c([O-])c(CC(=O)O)oc2c1,Cc1cc(C)c2c(O)c(CC(=O)[O-])oc2c1	mol14524	Cc1cc(C)c2c(O)c(CC(=O)O)oc2c1
3.3	Datawarrior	0	-1	O=C(O)c1cc(-c2ccccc2)oc(=O)c1	O=C([O-])c1cc(-c2ccccc2)oc(=O)c1	mol14525	O=C(O)c1cc(-c2ccccc2)oc(=O)c1
4.46	Datawarrior	0	-1	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C([O-])Cc1ccc(-c2ccccc2)cc1	mol14526	O=C(O)Cc1ccc(-c2ccccc2)cc1
4.49	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(-c2ccccc2)cc1	O=C([O-])Cc1ccc(-c2ccccc2)cc1	mol14526	O=C(O)Cc1ccc(-c2ccccc2)cc1
4.78	Datawarrior	0	-1	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O	C/C=C/C1=C([O-])C(=O)c2ccccc2C1=O	mol14530	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O
4.8	AttenGpKa training set	0	-1	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O	C/C=C/C1=C([O-])C(=O)c2ccccc2C1=O	mol14530	C/C=C/C1=C(O)C(=O)c2ccccc2C1=O
7.74	Datawarrior	0	-1	O=C(c1ccccc1)c1ccc(O)c(O)c1	O=C(c1ccccc1)c1ccc(O)c([O-])c1,O=C(c1ccccc1)c1ccc([O-])c(O)c1	mol14531	O=C(c1ccccc1)c1ccc(O)c(O)c1
7.7399998	OCHEM	0	-1	O=C(c1ccccc1)c1ccc(O)c(O)c1	O=C(c1ccccc1)c1ccc(O)c([O-])c1,O=C(c1ccccc1)c1ccc([O-])c(O)c1	mol14531	O=C(c1ccccc1)c1ccc(O)c(O)c1
7.73999977111816	QSARToolbox	0	-1	O=C(c1ccccc1)c1ccc(O)c(O)c1	O=C(c1ccccc1)c1ccc(O)c([O-])c1,O=C(c1ccccc1)c1ccc([O-])c(O)c1	mol14531	O=C(c1ccccc1)c1ccc(O)c(O)c1
3.95	Datawarrior	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
3.92	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1cccc(Oc2ccccc2)c1	O=C([O-])c1cccc(Oc2ccccc2)c1	mol2060	O=C(O)c1cccc(Oc2ccccc2)c1
3.53	Datawarrior	0	-1	O=C(O)c1ccccc1Oc1ccccc1	O=C([O-])c1ccccc1Oc1ccccc1	mol986	O=C(O)c1ccccc1Oc1ccccc1
3.52999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1Oc1ccccc1	O=C([O-])c1ccccc1Oc1ccccc1	mol986	O=C(O)c1ccccc1Oc1ccccc1
4.52	Datawarrior	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
4.51999998092651	QSARToolbox	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
4.57000017166138	QSARToolbox	0	-1	O=C(O)c1ccc(Oc2ccccc2)cc1	O=C([O-])c1ccc(Oc2ccccc2)cc1	mol999	O=C(O)c1ccc(Oc2ccccc2)cc1
5.0	Datawarrior	0	-1	O=C([O-])CCc1n[nH+]nn1-c1ccccc1,O=C(O)CCc1nnnn1-c1ccccc1,O=C([O-])CCc1nn[nH+]n1-c1ccccc1,O=C([O-])CCc1[nH+]nnn1-c1ccccc1	O=C([O-])CCc1nnnn1-c1ccccc1	mol14532	O=C(O)CCc1nnnn1-c1ccccc1
6.9	Datawarrior	0	-1	COc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,COc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2O)n1	COc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol14533	COc1cc(C)nc(-n2nc(C)cc2O)n1
6.9000001	OCHEM	0	-1	COc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,COc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1,COc1cc(C)nc(-n2nc(C)cc2O)n1	COc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol14533	COc1cc(C)nc(-n2nc(C)cc2O)n1
10.3	Datawarrior	-1	-2	Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)[nH+]1	Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)n1	mol14534	Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1
5.5	Datawarrior	0	-1	Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)[nH+]1,Cc1cc(O)n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)[nH+]1,Cc1cc([O-])n(-c2nc(O)c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c(O)[nH+]2)n1,Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)[nH+]1	Cc1cc([O-])n(-c2nc(C)c(C)c(O)n2)n1,Cc1cc(O)n(-c2nc(C)c(C)c([O-])n2)n1,Cc1cc([O-])n(-c2nc([O-])c(C)c(C)[nH+]2)n1,Cc1cc([O-])n(-c2nc(C)c(C)c([O-])n2)[nH+]1	mol14534	Cc1cc(O)n(-c2nc(C)c(C)c(O)n2)n1
7.7	Datawarrior	0	-1	NS(=O)(=O)c1nnc(Nc2ccccc2)s1	[NH-]S(=O)(=O)c1nnc(Nc2ccccc2)s1	mol14535	NS(=O)(=O)c1nnc(Nc2ccccc2)s1
11.11	Datawarrior	-1	-2	[NH-]S(=O)(=O)c1nnc(Nc2ccccc2)s1	[NH-]S(=O)(=O)c1nnc([N-]c2ccccc2)s1	mol14535	NS(=O)(=O)c1nnc(Nc2ccccc2)s1
7.6999998	OCHEM	0	-1	NS(=O)(=O)c1nnc(Nc2ccccc2)s1	[NH-]S(=O)(=O)c1nnc(Nc2ccccc2)s1	mol14535	NS(=O)(=O)c1nnc(Nc2ccccc2)s1
9.72	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2ncc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)cc1	mol14536	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
9.7200003	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2ncc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)cc1	mol14536	Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
9.7	Datawarrior	1	0	C(=C/C[NH+]1CCCCC1)\CN1CCCCC1	C(=C/CN1CCCCC1)\CN1CCCCC1	mol14537	C(=C/CN1CCCCC1)\CN1CCCCC1
7.9	Datawarrior	2	1	C(=C/C[NH+]1CCCCC1)\C[NH+]1CCCCC1	C(=C/C[NH+]1CCCCC1)\CN1CCCCC1	mol14537	C(=C/CN1CCCCC1)\CN1CCCCC1
12.1	Datawarrior	1	0	C[C@@H]1CC(/C=C2\CC(C)(C)C[NH2+]2)=NC1(C)C,C[C@@H]1CC(/C=C2\CC(C)(C)CN2)=[NH+]C1(C)C	C[C@@H]1CC(/C=C2\CC(C)(C)CN2)=NC1(C)C	mol14538	CC1CC(/C=C2\CC(C)(C)CN2)=NC1(C)C
12.13	Datawarrior	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.1000003814697	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
1.6599999666214	QSARToolbox	2	1	C[NH+](C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc([NH+](C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.0	QSARToolbox	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
12.1	AttenGpKa training set	1	0	CN(C)c1cccc2cccc([NH+](C)C)c12	CN(C)c1cccc2cccc(N(C)C)c12	mol6298	CN(C)c1cccc2cccc(N(C)C)c12
4.7	Datawarrior	0	-1	CCOC(=O)N1CCc2noc(O)c2CC1,CCOC(=O)N1CCc2[nH+]oc([O-])c2CC1	CCOC(=O)N1CCc2noc([O-])c2CC1	mol14539	CCOC(=O)N1CCc2noc(O)c2CC1
4.6999998	OCHEM	0	-1	CCOC(=O)N1CCc2noc(O)c2CC1,CCOC(=O)N1CCc2[nH+]oc([O-])c2CC1	CCOC(=O)N1CCc2noc([O-])c2CC1	mol14539	CCOC(=O)N1CCc2noc(O)c2CC1
1.41	Datawarrior	1	0	O=C(O)c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.67	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.6700001	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
9.01	Datawarrior	0	-1	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol14541	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
9.0100002	OCHEM	0	-1	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol14541	CC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
-1.27	Datawarrior	1	0	O=[N+]([O-])c1cccc([NH2+]c2ccccc2)c1	O=[N+]([O-])c1cccc(Nc2ccccc2)c1	mol14542	O=[N+]([O-])c1cccc(Nc2ccccc2)c1
-1.435	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc([NH2+]c2ccccc2)c1	O=[N+]([O-])c1cccc(Nc2ccccc2)c1	mol14542	O=[N+]([O-])c1cccc(Nc2ccccc2)c1
4.1	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(CCl)n2C	COc1ccc(OC)c2c1nc(CCl)n2C	mol14543	COc1ccc(OC)c2c1nc(CCl)n2C
4.0999999	OCHEM	1	0	COc1ccc(OC)c2c1[nH+]c(CCl)n2C	COc1ccc(OC)c2c1nc(CCl)n2C	mol14543	COc1ccc(OC)c2c1nc(CCl)n2C
4.09999990463257	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(CCl)n2C	COc1ccc(OC)c2c1nc(CCl)n2C	mol14543	COc1ccc(OC)c2c1nc(CCl)n2C
6.07	Datawarrior	1	0	CCOc1ccc2[nH]c(CC(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(CC(C)C)nc2c1	mol14544	CCOc1ccc2[nH]c(CC(C)C)nc2c1
6.0700002	OCHEM	1	0	CCOc1ccc2[nH]c(CC(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(CC(C)C)nc2c1	mol14544	CCOc1ccc2[nH]c(CC(C)C)nc2c1
5.9	Datawarrior	1	0	COc1ccc([NH2+]c2ccc(N)cc2)cc1,COc1ccc(Nc2ccc([NH3+])cc2)cc1	COc1ccc(Nc2ccc(N)cc2)cc1	mol14545	COc1ccc(Nc2ccc(N)cc2)cc1
5.9000001	OCHEM	1	0	COc1ccc([NH2+]c2ccc(N)cc2)cc1,COc1ccc(Nc2ccc([NH3+])cc2)cc1	COc1ccc(Nc2ccc(N)cc2)cc1	mol14545	COc1ccc(Nc2ccc(N)cc2)cc1
5.90000009536743	QSARToolbox	1	0	COc1ccc([NH2+]c2ccc(N)cc2)cc1,COc1ccc(Nc2ccc([NH3+])cc2)cc1	COc1ccc(Nc2ccc(N)cc2)cc1	mol14545	COc1ccc(Nc2ccc(N)cc2)cc1
8.2	Datawarrior	0	-1	CCCCc1c(-c2ccccc2)n[nH]c1O,CCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCc1c(-c2ccccc2)n[n-]c1O	mol14546	CCCCc1c(-c2ccccc2)n[nH]c1O
8.1999998	OCHEM	0	-1	CCCCc1c(-c2ccccc2)n[nH]c1O,CCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCc1c(-c2ccccc2)n[n-]c1O	mol14546	CCCCc1c(-c2ccccc2)n[nH]c1O
3.8	Datawarrior	1	0	NC(=O)[C@H](c1ccccc1)c1cccc[nH+]1	NC(=O)[C@H](c1ccccc1)c1ccccn1	mol14549	NC(=O)C(c1ccccc1)c1ccccn1
3.79999995231628	QSARToolbox	1	0	NC(=O)[C@H](c1ccccc1)c1cccc[nH+]1	NC(=O)[C@H](c1ccccc1)c1ccccn1	mol14549	NC(=O)C(c1ccccc1)c1ccccn1
7.85	Datawarrior	1	0	O=C(C[NH+]1CCCCC1)Nc1ccccc1	O=C(CN1CCCCC1)Nc1ccccc1	mol14550	O=C(CN1CCCCC1)Nc1ccccc1
7.8499999	OCHEM	1	0	O=C(C[NH+]1CCCCC1)Nc1ccccc1	O=C(CN1CCCCC1)Nc1ccccc1	mol14550	O=C(CN1CCCCC1)Nc1ccccc1
7.84999990463257	QSARToolbox	1	0	O=C(C[NH+]1CCCCC1)Nc1ccccc1	O=C(CN1CCCCC1)Nc1ccccc1	mol14550	O=C(CN1CCCCC1)Nc1ccccc1
2.92	Datawarrior	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.37	Datawarrior	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.9200001	OCHEM	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.932	OCHEM	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.4	OCHEM	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.37000000476837	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.92000007629395	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.93199992179871	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
1.36699998378754	QSARToolbox	1	0	Nc1ccc(C(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(C(=O)c2ccc(N)cc2)cc1	mol3317	Nc1ccc(C(=O)c2ccc(N)cc2)cc1
2.06	Datawarrior	2	1	CC1(C)[NH2+]C(C)(C)[N+](O)=C1c1ccccc1	CC1(C)[NH2+]C(C)(C)[N+]([O-])=C1c1ccccc1,CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1	mol14551	CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1
2.0599999	OCHEM	2	1	CC1(C)[NH2+]C(C)(C)[N+](O)=C1c1ccccc1	CC1(C)[NH2+]C(C)(C)[N+]([O-])=C1c1ccccc1,CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1	mol14551	CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1
9.3	Datawarrior	0	-1	O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]1	mol14552	O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
9.47	Datawarrior	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])cc2)N1	mol14553	O=C1CNC(=O)C(Cc2ccc(O)cc2)N1
9.4700003	OCHEM	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])cc2)N1	mol14553	O=C1CNC(=O)C(Cc2ccc(O)cc2)N1
5.24	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(CO)n2C	COc1ccc(OC)c2c1nc(CO)n2C	mol14554	COc1ccc(OC)c2c1nc(CO)n2C
5.2399998	OCHEM	1	0	COc1ccc(OC)c2c1[nH+]c(CO)n2C	COc1ccc(OC)c2c1nc(CO)n2C	mol14554	COc1ccc(OC)c2c1nc(CO)n2C
5.23999977111816	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(CO)n2C	COc1ccc(OC)c2c1nc(CO)n2C	mol14554	COc1ccc(OC)c2c1nc(CO)n2C
6.0	Datawarrior	0	-1	O=S(=O)(Nc1[nH+]ccs1)c1ccc([O-])cc1,O=S(=O)([NH2+]c1nccs1)c1ccc([O-])cc1,O=S(=O)(Nc1nccs1)c1ccc(O)cc1	O=S(=O)(Nc1nccs1)c1ccc([O-])cc1,O=S(=O)([N-]c1nccs1)c1ccc(O)cc1	mol14557	O=S(=O)(Nc1nccs1)c1ccc(O)cc1
8.22	Datawarrior	0	-1	Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1[O-]	Nc1n[nH]c(N)c1/N=N/c1ccccc1[O-],Nc1n[n-]c(N)c1/N=N/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
3.51	Datawarrior	2	1	[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1O,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1O	Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
3.50999999046326	QSARToolbox	2	1	[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1O,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1O	Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccccc1[O-],Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccccc1[O-],Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
7.81	Datawarrior	1	0	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	Nc1[nH][nH+]c(N)c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc([O-])cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
3.48	Datawarrior	2	1	Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(O)cc1,[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
3.48000001907349	QSARToolbox	2	1	Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(O)cc1,[NH3+]c1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc([O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
10.29	Datawarrior	0	-1	Fc1cccc(NC(=S)c2ccccc2)c1	Fc1cccc([N-]C(=S)c2ccccc2)c1	mol14560	Fc1cccc(NC(=S)c2ccccc2)c1
10.77	Datawarrior	0	-1	Fc1ccc(NC(=S)c2ccccc2)cc1	Fc1ccc([N-]C(=S)c2ccccc2)cc1	mol14561	Fc1ccc(NC(=S)c2ccccc2)cc1
10.76	Datawarrior	0	-1	S=C(Nc1ccccc1)c1ccc(Cl)cc1	S=C([N-]c1ccccc1)c1ccc(Cl)cc1	mol14562	S=C(Nc1ccccc1)c1ccc(Cl)cc1
10.49	Datawarrior	0	-1	S=C(Nc1ccccc1)c1cccc(Br)c1	S=C([N-]c1ccccc1)c1cccc(Br)c1	mol14563	S=C(Nc1ccccc1)c1cccc(Br)c1
10.85	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1ccccc1	S=C([N-]c1ccc(Cl)cc1)c1ccccc1	mol14564	S=C(Nc1ccc(Cl)cc1)c1ccccc1
10.42	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1ccccc1	S=C([N-]c1ccc(Br)cc1)c1ccccc1	mol14565	S=C(Nc1ccc(Br)cc1)c1ccccc1
12.16	Datawarrior	0	-1	S=C(NCc1ccccc1)c1ccccc1	S=C([N-]Cc1ccccc1)c1ccccc1	mol14566	S=C(NCc1ccccc1)c1ccccc1
12.1599998474121	QSARToolbox	0	-1	S=C(NCc1ccccc1)c1ccccc1	S=C([N-]Cc1ccccc1)c1ccccc1	mol14566	S=C(NCc1ccccc1)c1ccccc1
11.5	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccccc2)cc1	Cc1ccc(C(=S)[N-]c2ccccc2)cc1	mol14567	Cc1ccc(C(=S)Nc2ccccc2)cc1
10.21	Datawarrior	0	-1	Cc1ccccc1NC(=S)c1ccccc1	Cc1ccccc1[N-]C(=S)c1ccccc1	mol14568	Cc1ccccc1NC(=S)c1ccccc1
10.210000038147	QSARToolbox	0	-1	Cc1ccccc1NC(=S)c1ccccc1	Cc1ccccc1[N-]C(=S)c1ccccc1	mol14568	Cc1ccccc1NC(=S)c1ccccc1
10.81	Datawarrior	0	-1	Cc1ccc(NC(=S)c2ccccc2)cc1	Cc1ccc([N-]C(=S)c2ccccc2)cc1	mol14569	Cc1ccc(NC(=S)c2ccccc2)cc1
10.8100004196167	QSARToolbox	0	-1	Cc1ccc(NC(=S)c2ccccc2)cc1	Cc1ccc([N-]C(=S)c2ccccc2)cc1	mol14569	Cc1ccc(NC(=S)c2ccccc2)cc1
10.87	Datawarrior	0	-1	Cc1ccccc1C(=S)Nc1ccccc1	Cc1ccccc1C(=S)[N-]c1ccccc1	mol14570	Cc1ccccc1C(=S)Nc1ccccc1
10.8699998855591	QSARToolbox	0	-1	Cc1ccccc1C(=S)Nc1ccccc1	Cc1ccccc1C(=S)[N-]c1ccccc1	mol14570	Cc1ccccc1C(=S)Nc1ccccc1
4.43	Datawarrior	1	0	[NH2+]=C(SCc1ccccc1)c1ccccc1	N=C(SCc1ccccc1)c1ccccc1	mol14571	N=C(SCc1ccccc1)c1ccccc1
4.4299998	OCHEM	1	0	[NH2+]=C(SCc1ccccc1)c1ccccc1	N=C(SCc1ccccc1)c1ccccc1	mol14571	N=C(SCc1ccccc1)c1ccccc1
7.87	Datawarrior	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
7.8699999	OCHEM	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.38	OCHEM	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.22000026702881	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
9.14999961853027	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
6.63000011444092	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.0	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
8.566666667	AttenGpKa training set	0	-1	O=C(c1ccccc1)N(O)c1ccccc1	O=C(c1ccccc1)N([O-])c1ccccc1	mol700	O=C(c1ccccc1)N(O)c1ccccc1
6.5	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)c1ccccc1	O=C(CCN1CCOCC1)c1ccccc1	mol14572	O=C(CCN1CCOCC1)c1ccccc1
8.85	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.67	Datawarrior	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.6700001	OCHEM	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
8.8500004	OCHEM	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
8.94999980926514	QSARToolbox	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
5.53000020980835	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)cc1CN1CCOCC1	mol14573	Oc1c(Cl)cc(Cl)cc1CN1CCOCC1
10.46	Datawarrior	1	0	[NH3+][C@H](c1ccccc1)[C@H](O)c1ccccc1	N[C@H](c1ccccc1)[C@H](O)c1ccccc1	mol14574	N[C@H](c1ccccc1)[C@H](O)c1ccccc1
9.23	Datawarrior	1	0	O=C(CC[NH+]1CCCCC1)c1ccccc1	O=C(CCN1CCCCC1)c1ccccc1	mol14575	O=C(CCN1CCCCC1)c1ccccc1
9.2299995	OCHEM	1	0	O=C(CC[NH+]1CCCCC1)c1ccccc1	O=C(CCN1CCCCC1)c1ccccc1	mol14575	O=C(CCN1CCCCC1)c1ccccc1
9.22999954223633	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)c1ccccc1	O=C(CCN1CCCCC1)c1ccccc1	mol14575	O=C(CCN1CCCCC1)c1ccccc1
1.41	Datawarrior	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
1.48000001907349	QSARToolbox	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
1.269	AttenGpKa training set	1	0	CCOc1ccc([NH2+]c2ccccc2)cc1	CCOc1ccc(Nc2ccccc2)cc1	mol14576	CCOc1ccc(Nc2ccccc2)cc1
8.4	Datawarrior	1	0	C[n+]1ccccc1/C=C/c1ccc(O)cc1	C[n+]1ccccc1/C=C/c1ccc([O-])cc1	mol14579	C[n+]1ccccc1/C=C/c1ccc(O)cc1
8.3999996	OCHEM	1	0	C[n+]1ccccc1/C=C/c1ccc(O)cc1	C[n+]1ccccc1/C=C/c1ccc([O-])cc1	mol14579	C[n+]1ccccc1/C=C/c1ccc(O)cc1
11.12	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.97	Datawarrior	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.9699998	OCHEM	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
5.96999979019165	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)cc1CN1CCCCC1	mol14583	Oc1c(Cl)cc(Cl)cc1CN1CCCCC1
8.08	Datawarrior	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccccc2)C1	C[Si](C)(C)OC1CN(Cc2ccccc2)C1	mol14584	C[Si](C)(C)OC1CN(Cc2ccccc2)C1
8.0799999	OCHEM	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccccc2)C1	C[Si](C)(C)OC1CN(Cc2ccccc2)C1	mol14584	C[Si](C)(C)OC1CN(Cc2ccccc2)C1
8.07999992370606	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccccc2)C1	C[Si](C)(C)OC1CN(Cc2ccccc2)C1	mol14584	C[Si](C)(C)OC1CN(Cc2ccccc2)C1
5.13	Datawarrior	0	-1	O=C(c1ccccc1)c1ccc(=O)n(O)c1	O=C(c1ccccc1)c1ccc(=O)n([O-])c1	mol14585	O=C(c1ccccc1)c1ccc(=O)n(O)c1
5.1300001	OCHEM	0	-1	O=C(c1ccccc1)c1ccc(=O)n(O)c1	O=C(c1ccccc1)c1ccc(=O)n([O-])c1	mol14585	O=C(c1ccccc1)c1ccc(=O)n(O)c1
9.14	Datawarrior	0	-1	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1	O=[N+]([O-])c1cccc(-c2ccc([O-])cc2)c1	mol14586	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1
9.1400003	OCHEM	0	-1	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1	O=[N+]([O-])c1cccc(-c2ccc([O-])cc2)c1	mol14586	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1
9.14000034332275	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1	O=[N+]([O-])c1cccc(-c2ccc([O-])cc2)c1	mol14586	O=[N+]([O-])c1cccc(-c2ccc(O)cc2)c1
9.01	Datawarrior	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
9.0100002	OCHEM	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
8.94999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
9.06999969482422	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
8.77000045776367	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(-c2ccc([O-])cc2)cc1	mol14587	O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
9.62	Datawarrior	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
9.6199999	OCHEM	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
9.75	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
8.80000019073486	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccccc2c1[O-],CCOC(=O)c1cnc2ccccc2c1O	CCOC(=O)c1cnc2ccccc2c1[O-]	mol14588	CCOC(=O)c1cnc2ccccc2c1O
3.58	Datawarrior	0	-1	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O	Cn1c(=O)c2[n-]c([N+](=O)[O-])nc2n(C)c1=O	mol14589	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O
3.5799999	OCHEM	0	-1	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O	Cn1c(=O)c2[n-]c([N+](=O)[O-])nc2n(C)c1=O	mol14589	Cn1c(=O)c2[nH]c([N+](=O)[O-])nc2n(C)c1=O
1.6	Datawarrior	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH+]nn([O-])c2c1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn([O-])c2c1	mol14590	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1
1.60000002384186	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH+]nn([O-])c2c1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn([O-])c2c1	mol14590	O=[N+]([O-])c1cc([N+](=O)[O-])c2nnn(O)c2c1
9.94	Datawarrior	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
9.9399996	OCHEM	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
10.3	OCHEM	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
10.02	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccccc1)Nc1ccccc1	N=C(Nc1ccccc1)Nc1ccccc1	mol14591	N=C(Nc1ccccc1)Nc1ccccc1
10.42	Datawarrior	1	0	NC(=[NH2+])N(c1ccccc1)c1ccccc1	N=C(N)N(c1ccccc1)c1ccccc1	mol14592	N=C(N)N(c1ccccc1)c1ccccc1
10.4200000762939	QSARToolbox	1	0	NC(=[NH2+])N(c1ccccc1)c1ccccc1	N=C(N)N(c1ccccc1)c1ccccc1	mol14592	N=C(N)N(c1ccccc1)c1ccccc1
4.2	Datawarrior	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
4.1999998	OCHEM	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
4.19999980926514	QSARToolbox	2	1	Cc1ccc([NH+]=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=[NH2+])C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c([NH3+])c1	Cc1ccc(N=C2C=CC(=N)C=C2)c([NH3+])c1,Cc1ccc([NH+]=C2C=CC(=N)C=C2)c(N)c1,Cc1ccc(N=C2C=CC(=[NH2+])C=C2)c(N)c1	mol14593	Cc1ccc(N=C2C=CC(=N)C=C2)c(N)c1
6.7	Datawarrior	1	0	CC[NH+]=c1sc(-c2ccccc2)nn1CC,CCN=c1sc(-c2ccccc2)[nH+]n1CC	CCN=c1sc(-c2ccccc2)nn1CC	mol14594	CCN=c1sc(-c2ccccc2)nn1CC
6.6999998	OCHEM	1	0	CC[NH+]=c1sc(-c2ccccc2)nn1CC,CCN=c1sc(-c2ccccc2)[nH+]n1CC	CCN=c1sc(-c2ccccc2)nn1CC	mol14594	CCN=c1sc(-c2ccccc2)nn1CC
4.95	Datawarrior	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
2.2	Datawarrior	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
4.9499998	OCHEM	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
2.20000004768372	QSARToolbox	1	0	CC1=Nc2ccc([N+](=O)[O-])cc2[NH+]=C(C)C1,CC1=Nc2cc([N+](=O)[O-])ccc2[NH+]=C(C)C1	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1	mol14595	CC1=Nc2ccc([N+](=O)[O-])cc2N=C(C)C1
6.65	Datawarrior	2	1	[NH3+]CC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol14596	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
6.6500001	OCHEM	2	1	[NH3+]CC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol14596	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
6.65000009536743	QSARToolbox	2	1	[NH3+]CC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol14596	NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
0.77	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
0.76999998	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
0.769999980926514	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1	mol14597	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)Cl)nc2c1
0.18	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
0.18000001	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
6.7	OCHEM	0	-1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	O=[N+]([O-])c1ccc2[n-]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
0.180000007152557	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1	mol14598	O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
4.53	Datawarrior	1	0	COc1ccc(/N=[NH+]/c2ccncc2)cc1,COc1ccc(/N=N/c2cc[nH+]cc2)cc1	COc1ccc(/N=N/c2ccncc2)cc1	mol14599	COc1ccc(/N=N/c2ccncc2)cc1
2.2	Datawarrior	2	1	CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CC(=O)Nc1ccc([C@@H]2CCCN2C)c[nH+]1,CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)cn1	mol14600	CC(=O)Nc1ccc(C2CCCN2C)cn1
2.20000004768372	QSARToolbox	2	1	CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CC(=O)Nc1ccc([C@@H]2CCCN2C)c[nH+]1,CC(=O)Nc1ccc([C@@H]2CCC[NH+]2C)cn1	mol14600	CC(=O)Nc1ccc(C2CCCN2C)cn1
6.9	Datawarrior	0	-1	O=C(CCl)Nc1nnc(-c2ccccc2)s1	O=C([CH-]Cl)Nc1nnc(-c2ccccc2)s1,O=C(CCl)[N-]c1nnc(-c2ccccc2)s1	mol14601	O=C(CCl)Nc1nnc(-c2ccccc2)s1
6.9000001	OCHEM	0	-1	O=C(CCl)Nc1nnc(-c2ccccc2)s1	O=C([CH-]Cl)Nc1nnc(-c2ccccc2)s1,O=C(CCl)[N-]c1nnc(-c2ccccc2)s1	mol14601	O=C(CCl)Nc1nnc(-c2ccccc2)s1
5.85	Datawarrior	1	0	O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=NO	O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO	mol14602	O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO
5.8499999	OCHEM	1	0	O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=NO	O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO	mol14602	O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO
5.84999990463257	QSARToolbox	1	0	O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=NO	O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2c[nH+][nH]c2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2cn[nH]c2C1=[NH+]O,O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO	mol14602	O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO
6.35	Datawarrior	-1	-2	O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2c[nH+][nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[n-]c21	O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[n-]c21,O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[n-]c21	mol14603	O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[nH]c21
6.3499999	OCHEM	-1	-2	O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2c[nH+][nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[n-]c21	O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[n-]c21,O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[n-]c21	mol14603	O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[nH]c21
6.34999990463257	QSARToolbox	-1	-2	O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2c[nH+][nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[n-]c21	O=C1C(=NO)C=C(S(=O)(=O)[O-])c2cn[n-]c21,O=C1C(=N[O-])C=C(S(=O)(=O)[O-])c2cn[nH]c21,O=C1C(=N[O-])C=C(S(=O)(=O)O)c2cn[n-]c21	mol14603	O=C1C(=NO)C=C(S(=O)(=O)O)c2cn[nH]c21
7.75	Datawarrior	-1	-2	O=C1C=C(S(=O)(=O)O)c2[nH]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)O)c2[n-]ncc2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=NO,O=C1C=C(S(=O)(=O)[O-])c2[nH][nH+]cc2C1=N[O-]	O=C1C=C(S(=O)(=O)O)c2[n-]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=N[O-],O=C1C=C(S(=O)(=O)[O-])c2[n-]ncc2C1=NO	mol14604	O=C1C=C(S(=O)(=O)O)c2[nH]ncc2C1=NO
8.6	Datawarrior	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2c[nH+][nH]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[nH]c21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[nH]c21,O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[n-]c21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[n-]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[n-]c21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2cn[nH]c21	mol14605	O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[nH]c21
8.6000004	OCHEM	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2c[nH+][nH]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[nH]c21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[nH]c21,O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[n-]c21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[n-]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[n-]c21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2cn[nH]c21	mol14605	O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[nH]c21
8.60000038146973	QSARToolbox	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2c[nH+][nH]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[nH]c21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[nH]c21,O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[n-]c21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[n-]c21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2cn[n-]c21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2cn[nH]c21	mol14605	O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[nH]c21
7.15	Datawarrior	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH][nH+]cc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=NO)c2[n-]ncc21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[n-]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[n-]ncc21	mol14606	O=C1C=C(S(=O)(=O)O)C(=NO)c2[nH]ncc21
7.1500001	OCHEM	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH][nH+]cc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=NO)c2[n-]ncc21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[n-]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[n-]ncc21	mol14606	O=C1C=C(S(=O)(=O)O)C(=NO)c2[nH]ncc21
7.15000009536743	QSARToolbox	-1	-2	O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH][nH+]cc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=NO)c2[n-]ncc21	O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[n-]ncc21,O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH]ncc21,O=C1C=C(S(=O)(=O)O)C(=N[O-])c2[n-]ncc21	mol14606	O=C1C=C(S(=O)(=O)O)C(=NO)c2[nH]ncc21
11.68	Datawarrior	0	-1	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[nH]n1	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[n-]n1	mol14607	O=C(c1ccc([N+](=O)[O-])cc1)c1cc[nH]n1
6.5	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncco2)cc1	mol14608	Nc1ccc(S(=O)(=O)Nc2ncco2)cc1
9.2	Datawarrior	1	0	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	N=C(N)Nc1nccc(-c2csc(N)n2)n1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.7	Datawarrior	2	1	N=C(N)Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,N=C(N)Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)n2)[nH+]1,NC(=[NH2+])Nc1nc(-c2csc(N)n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc([NH3+])[nH+]2)n1	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
9.1999998	OCHEM	1	0	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	N=C(N)Nc1nccc(-c2csc(N)n2)n1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.70000004768372	QSARToolbox	2	1	N=C(N)Nc1[nH+]ccc(-c2csc(N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)[nH+]1,N=C(N)Nc1nc(-c2csc(N)[nH+]2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc([NH3+])n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(N)n2)[nH+]1,NC(=[NH2+])Nc1nc(-c2csc(N)n2)cc[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc([NH3+])[nH+]2)n1	NC(=[NH2+])Nc1nccc(-c2csc(N)n2)n1,N=C(N)Nc1nccc(-c2csc(N)[nH+]2)n1,N=C(N)Nc1nc(-c2csc(N)n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc([NH3+])n2)n1,N=C(N)Nc1nccc(-c2csc(N)n2)[nH+]1	mol14609	N=C(N)Nc1nccc(-c2csc(N)n2)n1
2.25	Datawarrior	-1	-2	N#CC(C#N)=C([C-](C#N)C#N)C(C#N)C#N	N#CC(C#N)=C([C-](C#N)C#N)[C-](C#N)C#N	mol14610	N#CC(C#N)=C(C(C#N)C#N)C(C#N)C#N
10.61	Datawarrior	1	0	CCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCN	mol3265	CCCCCCCCCCCCCCCN
10.6	Datawarrior	0	-1	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	CCCCCCCCCCNCCC(=O)[O-]	mol14611	CCCCCCCCCCNCCC(=O)O
3.57	Datawarrior	1	0	CCCCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	mol14611	CCCCCCCCCCNCCC(=O)O
3.5699999	OCHEM	1	0	CCCCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	mol14611	CCCCCCCCCCNCCC(=O)O
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCCC[NH2+]CCC(=O)[O-],CCCCCCCCCCNCCC(=O)O	CCCCCCCCCCNCCC(=O)[O-]	mol14611	CCCCCCCCCCNCCC(=O)O
10.74	Datawarrior	0	-1	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	NCCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
4.21	Datawarrior	1	0	[NH3+]CCCCCCC#CC#CCCC(=O)O	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
4.21000003814697	QSARToolbox	1	0	[NH3+]CCCCCCC#CC#CCCC(=O)O	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
10.7399997711182	QSARToolbox	0	-1	NCCCCCCC#CC#CCCC(=O)O,[NH3+]CCCCCCC#CC#CCCC(=O)[O-]	NCCCCCCC#CC#CCCC(=O)[O-]	mol14612	NCCCCCCC#CC#CCCC(=O)O
8.14	Datawarrior	1	0	C=CCN(CC=C)CCCNC(=O)/C=[NH+]/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/O	C=CCN(CC=C)CCCNC(=O)/C=N/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/[O-]	mol14613	C=CCN(CC=C)CCCNC(=O)/C=N/O
9.34	Datawarrior	0	-1	C=CCN(CC=C)CCCNC(=O)/C=N/O,C=CC[NH+](CC=C)CCCNC(=O)/C=N/[O-]	C=CCN(CC=C)CCCNC(=O)/C=N/[O-]	mol14613	C=CCN(CC=C)CCCNC(=O)/C=N/O
8.73	Datawarrior	1	0	CCC[NH+](CCC)CCCNC(=O)/C=N/O,CCCN(CCC)CCCNC(=O)/C=[NH+]/O	CCCN(CCC)CCCNC(=O)/C=N/O,CCC[NH+](CCC)CCCNC(=O)/C=N/[O-]	mol14614	CCCN(CCC)CCCNC(=O)/C=N/O
10.35	Datawarrior	0	-1	CCCN(CCC)CCCNC(=O)/C=N/O,CCC[NH+](CCC)CCCNC(=O)/C=N/[O-]	CCCN(CCC)CCCNC(=O)/C=N/[O-]	mol14614	CCCN(CCC)CCCNC(=O)/C=N/O
8.98	Datawarrior	1	0	C[NH+](C)CCCCCCCNC(=O)/C=N/O,CN(C)CCCCCCCNC(=O)/C=[NH+]/O	C[NH+](C)CCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCNC(=O)/C=N/O	mol14615	CN(C)CCCCCCCNC(=O)/C=N/O
10.47	Datawarrior	0	-1	C[NH+](C)CCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCNC(=O)/C=N/[O-]	mol14615	CN(C)CCCCCCCNC(=O)/C=N/O
2.15	Datawarrior	0	-1	O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]	O=C(O)CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	mol14616	O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
7.75	Datawarrior	-1	-2	O=C(O)CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	mol14616	O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
2.1500001	OCHEM	0	-1	O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]	O=C(O)CN(CC[N-]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O	mol14616	O=C(O)CN(CCNS(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
9.54	Datawarrior	1	0	CCN(CC)CCC[NH2+]S(=O)(=O)c1ccc(OC)c(OC)c1OC,CC[NH+](CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN(CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol14617	CCN(CC)CCCNS(=O)(=O)c1ccc(OC)c(OC)c1OC
7.46	Datawarrior	1	0	C/C=C1/C[NH+]2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14,C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)[NH2+]c1ccccc14	C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14	mol14618	C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
10.1	Datawarrior	0	-1	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@@H](C2)[NH+](C)CC4)OCO3,COc1ccc2c(c1O)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3	mol14619	COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
4.32	Datawarrior	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
4.3200002	OCHEM	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
4.32000017166138	QSARToolbox	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
4.3	AttenGpKa training set	0	-1	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CSC(c1ccccc1)(c1ccccc1)c1ccccc1	mol14620	O=C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
4.25	Datawarrior	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccccc1	mol14621	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccccc1
4.24	Datawarrior	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
4.2399998	OCHEM	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
4.23999977111816	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	O=C([O-])[C@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccccc1	mol14622	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccccc1
4.19	Datawarrior	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
4.1900001	OCHEM	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
4.19000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)C1CCCCC1	mol14623	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)C1CCCCC1
3.45	Datawarrior	0	-1	C[C@H]1CC[C@@](O)([C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)CC1	C[C@H]1CC[C@@](O)([C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)CC1	mol14624	CC1CCC(O)(C(C(=O)O)c2ccc(-c3ccccc3)cc2)CC1
3.45000004768372	QSARToolbox	0	-1	C[C@H]1CC[C@@](O)([C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)CC1	C[C@H]1CC[C@@](O)([C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)CC1	mol14624	CC1CCC(O)(C(C(=O)O)c2ccc(-c3ccccc3)cc2)CC1
6.2	Datawarrior	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.21	OCHEM	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.1999998	OCHEM	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.19999980926514	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.21000003814697	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14625	CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
3.33	Datawarrior	1	0	O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.1	Datawarrior	2	1	O=C(O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CC[NH+]1CCOCC1	O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.07	Datawarrior	0	-1	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.0700002	OCHEM	0	-1	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=C([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.32999992370605	QSARToolbox	1	0	O=C(O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=C(O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=C(O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=C([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=C([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	mol14626	O=C(O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
9.0	Datawarrior	1	0	CN(C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12,C[NH+](C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	mol14627	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12
4.16	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12	CN(C)CCC/[NH+]=C(\c1ccccc1)c1cccc2ccccc12,C[NH+](C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12	mol14627	CN(C)CCC/N=C(\c1ccccc1)c1cccc2ccccc12
9.2	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1	mol14628	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1
5.1	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccc2ccccc2c1	mol14628	CN(C)CCC/N=C(\c1ccccc1)c1ccc2ccccc2c1
10.04	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.89	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.71000003814697	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCCO2	mol14629	c1ccc2c(c1)CNCCCNCc1ccccc1OCCCO2
7.4	Datawarrior	0	-1	CCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14630	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.4000001	OCHEM	0	-1	CCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14630	CCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.28	Datawarrior	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
7.2800002	OCHEM	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
7.28000020980835	QSARToolbox	1	0	CCC[NH+](CCC)CC(=O)NC1c2ccccc2-c2ccccc21	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21	mol14631	CCCN(CCC)CC(=O)NC1c2ccccc2-c2ccccc21
9.5	Datawarrior	1	0	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc([NH3+])c2c1,CCOc1ccc2[nH+]c(/C=C/C=C/c3ccccc3)cc(N)c2c1	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc(N)c2c1	mol14632	CCOc1ccc2nc(/C=C/C=C/c3ccccc3)cc(N)c2c1
2.62	Datawarrior	0	-1	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc([O-])cc3)C(=O)N2[C@@H]1C(=O)O	mol14633	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
3.75	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]c(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc([O-])ccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14634	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.07	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]c(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc([O-])ccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14634	O=C(O)[C@@H]1O[C@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.7	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14635	O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
3.15	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@H]1O	mol14635	O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@H]1O
8.4	Datawarrior	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
8.3999996	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
8.39999961853027	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	mol14636	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1
6.85	Datawarrior	1	0	NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.5	Datawarrior	2	1	NC(=O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8499999	OCHEM	1	0	NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.84999990463257	QSARToolbox	1	0	NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14637	NC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
5.85	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1/N=N/c1ccccc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1/N=N/c1ccccc1	mol14638	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1/N=N/c1ccccc1
6.56	Datawarrior	1	0	O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.2	Datawarrior	2	1	O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.5599999	OCHEM	1	0	O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.200000002980232	QSARToolbox	2	1	O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1	O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	mol14639	O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
8.9	Datawarrior	0	-1	O=[N+]([O-])c1ccc([P@@](=O)(Nc2nccs2)Oc2ccccc2)cc1	O=[N+]([O-])c1ccc([P@@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol14640	O=[N+]([O-])c1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
8.8999996	OCHEM	0	-1	O=[N+]([O-])c1ccc([P@@](=O)(Nc2nccs2)Oc2ccccc2)cc1	O=[N+]([O-])c1ccc([P@@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol14640	O=[N+]([O-])c1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
4.6	Datawarrior	0	-1	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc([NH3+])cc3)C(=O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)[O-]	mol14641	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@@H]1C(=O)O
6.16	Datawarrior	1	0	COc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC	mol14642	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC
6.1599998	OCHEM	1	0	COc1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC	mol14642	COc1ccc(S(=O)(=O)NCCN2CCOCC2)c(OC)c1OC
3.8	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	mol14643	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
3.79999995231628	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1	mol14643	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
8.7	Datawarrior	1	0	CCN1CCC[C@H]1C[NH2+]S(=O)(=O)c1ccc(OC)c(OC)c1OC,CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol14644	CCN1CCCC1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC
8.6999998	OCHEM	1	0	CCN1CCC[C@H]1C[NH2+]S(=O)(=O)c1ccc(OC)c(OC)c1OC,CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN1CCC[C@H]1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol14644	CCN1CCCC1CNS(=O)(=O)c1ccc(OC)c(OC)c1OC
8.36	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	mol14645	CC1=C(CC(C)NCC(O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C
8.3599997	OCHEM	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C	mol14645	CC1=C(CC(C)NCC(O)c2ccc([N+](=O)[O-])cc2)CCC1(C)C
7.24	Datawarrior	1	0	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol14646	CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.54	Datawarrior	0	-1	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol14646	CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O
7.2399998	OCHEM	1	0	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(CC)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol14646	CCc1cc(CC)c(OC)c(C(=O)NCC2CCCN2CC)c1O
7.34	Datawarrior	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)cc1	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)cc1	mol14647	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1
7.3400002	OCHEM	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)cc1	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)cc1	mol14647	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1
7.34000015258789	QSARToolbox	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)cc1	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)cc1	mol14647	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1
8.8	Datawarrior	1	0	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.14	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
8.8000002	OCHEM	1	0	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.14000010490417	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1,Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1	mol14648	Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1
3.1	Datawarrior	0	-1	CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
7.6	Datawarrior	-1	-2	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
10.3	Datawarrior	-2	-3	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol14649	CC1(C)SC2C(C(=O)O)N=C(CCC[C@H](N)C(=O)O)N2[C@@H]1C(=O)O
3.5	Datawarrior	0	-1	C[C@]12C[C@H](C(=O)O)OC(=O)[C@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1(O)C(=O)O2	C[C@]12C[C@H](C(=O)[O-])OC(=O)[C@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1(O)C(=O)O2	mol14650	C[C@]12C[C@H](C(=O)O)OC(=O)[C@H]1CC[C@@]1(C)[C@@H]2[C@H]2CCC1(O)C(=O)O2
3.7	Datawarrior	1	0	c1ccc2cc(NCC[NH2+]c3ccc4ccccc4c3)ccc2c1	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1	mol14651	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1
1.8	Datawarrior	2	1	c1ccc2cc([NH2+]CC[NH2+]c3ccc4ccccc4c3)ccc2c1	c1ccc2cc(NCC[NH2+]c3ccc4ccccc4c3)ccc2c1	mol14651	c1ccc2cc(NCCNc3ccc4ccccc4c3)ccc2c1
6.0	Datawarrior	0	-1	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc(O)ccc12,N#Cc1c(-c2[nH+]c3cc(Cl)ccc3o2)c(=O)oc2cc([O-])ccc12	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc([O-])ccc12	mol14652	N#Cc1c(-c2nc3cc(Cl)ccc3o2)c(=O)oc2cc(O)ccc12
8.26	Datawarrior	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.22	Datawarrior	2	1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
4.33	OCHEM	2	1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.56	OCHEM	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.05	OCHEM	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.5	Jensen	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.55	Settimo	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol73	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.67	Datawarrior	1	0	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,CC[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol14653	CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
7.65	Datawarrior	1	0	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12
2.76	Datawarrior	2	1	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12,C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1([OH2+])C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12,C=C[C@]1([OH2+])CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=[OH+])[nH]c2ccccc12,C=C[C@]1([OH2+])CN2CC[C@H]1C[C@H]2[C@H]([OH2+])c1cc(=O)[nH]c2ccccc12	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	mol14654	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12
3.37	Datawarrior	0	-1	CCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	CCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	mol14656	CCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
11.1	Datawarrior	-1	-2	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1[O-]	mol14657	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O
11.1000003814697	QSARToolbox	-1	-2	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/C(=O)[O-])cc(C(C)(C)C)c1[O-]	mol14657	CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1O
3.89	Datawarrior	0	-1	CC(C)C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C	CC(C)C(O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)C(C)C	mol14658	CC(C)C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
8.04	Datawarrior	0	-1	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.91	Datawarrior	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.9100001	OCHEM	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.91000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
7.58	Datawarrior	0	-1	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C	CCCNc1ccncc1S(=O)(=O)[N-]C(=O)NC(C)C	mol14660	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C
7.5799999	OCHEM	0	-1	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C	CCCNc1ccncc1S(=O)(=O)[N-]C(=O)NC(C)C	mol14660	CCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C
6.62	Datawarrior	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
6.6199999	OCHEM	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
7.8	OCHEM	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
6.61999988555908	QSARToolbox	1	0	CCC[NH+](CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	CCCN(CC)[C@@H](CC)C(=O)Nc1c(C)cccc1C	mol14661	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
11.8	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])cc1	mol14662	Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)O)cc1
11.8000001907349	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])cc1	mol14662	Cc1ccc(S(=O)(=O)NC(CCC(N)=O)C(=O)O)cc1
9.46	Datawarrior	1	0	CCCCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCCCNCc1ccc(C)cc1	mol14663	CCCCCCCCCCCNCc1ccc(C)cc1
7.8	Datawarrior	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
7.8000002	OCHEM	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
7.80000019073486	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)c1ccccc1	C=CC[C@](C)(CN(CC)CC)OC(=O)c1ccccc1	mol14664	C=CCC(C)(CN(CC)CC)OC(=O)c1ccccc1
7.07	Datawarrior	1	0	c1ccc(C[NH2+][C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	mol14665	c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
7.0700002	OCHEM	1	0	c1ccc(C[NH2+][C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	mol14665	c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
7.07000017166138	QSARToolbox	1	0	c1ccc(C[NH2+][C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	c1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@@H]6[C@H]7C[C@@H]([C@@H]6[C@@H]52)[C@@H]3[C@H]74)cc1	mol14665	c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
4.9	Datawarrior	0	-1	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(Cc2ccccc2)C(=O)c2ccccc21	mol14667	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
4.9000001	OCHEM	0	-1	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(Cc2ccccc2)C(=O)c2ccccc21	mol14667	O=C1C(O)=C(Cc2ccccc2)C(=O)c2ccccc21
3.18	Datawarrior	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)c[nH+]c12	Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)cnc12,Cc1cc(-c2ccccc2)nn2c(CN(C)C)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
3.1800001	OCHEM	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)c[nH+]c12	Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)cnc12,Cc1cc(-c2ccccc2)nn2c(CN(C)C)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
3.1800000667572	QSARToolbox	2	1	Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+](C)C)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)c[nH+]c12	Cc1cc(-c2ccccc2)[nH+]n2c(CN(C)C)cnc12,Cc1cc(-c2ccccc2)nn2c(CN(C)C)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+](C)C)cnc12	mol14668	Cc1cc(-c2ccccc2)nn2c(CN(C)C)cnc12
-2.54	Datawarrior	1	0	Clc1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,Clc1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,Clc1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1	Clc1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	mol14669	Clc1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
6.17	Datawarrior	0	-1	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,COCc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O,COCc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O	COCc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14670	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
6.1700001	OCHEM	0	-1	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,COCc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O,COCc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O	COCc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14670	COCc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
8.71	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
3.63	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.7	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.7049999	OCHEM	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[n-]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
3.6300001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]nccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2n[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccnnc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2nnccc2[nH]1	mol14671	COc1cc([S+](C)[O-])ccc1-c1nc2nnccc2[nH]1
8.94	Datawarrior	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
8.9399996	OCHEM	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
9.0	QSARToolbox	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2nccnc2[n-]1	mol14672	COc1cc([S+](C)[O-])ccc1-c1nc2nccnc2[nH]1
2.69	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2nc[nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.91	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[n-]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.9099998	OCHEM	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[n-]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
2.6900001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH+]cncc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cncnc2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2nc[nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ncncc2[nH]1	mol14673	COc1cc([S+](C)[O-])ccc1-c1nc2ncncc2[nH]1
8.49	Datawarrior	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
3.81	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
8.4899998	OCHEM	0	-1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[n-]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
3.8099999	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2c[nH+]ncc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cnncc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2cn[nH+]cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2cnncc2[nH]1	mol14674	COc1cc([S+](C)[O-])ccc1-c1nc2cnncc2[nH]1
5.72	Datawarrior	0	-1	O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1	O=c1[n-]c2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1	mol14675	O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
13.0	Datawarrior	-2	-3	O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[n-]1	O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3O)c2[n-]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](CO)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,O=c1[n-]c2c(ncn2[C@H]2O[C@@H](C[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3[O-])c2[n-]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3O)c2[n-]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3[O-])c2[nH]1,O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H]([O-])[C@@H]3[O-])c2[nH]1,O=c1[n-]c(=O)c2ncn([C@H]3O[C@@H](C[O-])[C@H]([O-])[C@@H]3O)c2[nH]1	mol14675	O=c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH]1
-3.31	Datawarrior	2	1	""	[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
9.55	Datawarrior	0	-1	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1,S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
9.5500002	OCHEM	0	-1	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	S=c1[n-]c(-c2ccccc2)c(SCc2ccccc2)[nH]1,S=c1[n-]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
-3.3099999	OCHEM	2	1	""	[SH+]=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1	mol14676	S=c1[nH]c(SCc2ccccc2)c(-c2ccccc2)[nH]1
4.7	Datawarrior	1	0	Cc1cc2[nH+]cn([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2cc1C	Cc1cc2ncn([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2cc1C	mol14677	Cc1cc2ncn([C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c2cc1C
4.58	Datawarrior	1	0	Cc1cc2[nH+]cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2cc1C	Cc1cc2ncn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2cc1C	mol14678	Cc1cc2ncn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2cc1C
9.3	Datawarrior	1	0	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2nccc([C@@H](O)[C@H]3CCCCN3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
4.34	Datawarrior	2	1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
9.3000002	OCHEM	1	0	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2nccc([C@@H](O)[C@H]3CCCCN3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
4.3600001335144	QSARToolbox	2	1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	COc1ccc2[nH+]ccc([C@@H](O)[C@H]3CCCCN3)c2c1,COc1ccc2nccc([C@@H](O)[C@H]3CCCC[NH2+]3)c2c1	mol14680	COc1ccc2nccc(C(O)C3CCCCN3)c2c1
3.71	Datawarrior	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
0.85	Datawarrior	2	1	COc1ccc(-c2[nH+]cc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
0.850000023841858	QSARToolbox	2	1	COc1ccc(-c2[nH+]cc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
3.71000003814697	QSARToolbox	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(N)cc3)o2)cc1,COc1ccc(-c2ncc(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1	mol14681	COc1ccc(-c2ncc(-c3ccc(N)cc3)o2)cc1
3.22	Datawarrior	1	0	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
0.27	Datawarrior	2	1	COc1ccc(-c2c[nH+]c(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
0.270000010728836	QSARToolbox	2	1	COc1ccc(-c2c[nH+]c(-c3ccc([NH3+])cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
3.22000002861023	QSARToolbox	1	0	COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1	mol14682	COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1
4.76	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
4.7600002	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
4.73999977111816	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1	mol14683	COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1
8.0	Datawarrior	0	-1	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14684	CCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
4.01	Datawarrior	1	0	OC[C@@H]1O[C@H](n2c[nH+]c3ccccc32)[C@@H](O)[C@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@H](O)[C@H]1O	mol14687	OC[C@@H]1O[C@H](n2cnc3ccccc32)[C@@H](O)[C@H](O)[C@H]1O
0.35	Datawarrior	1	0	O=[N+]([O-])c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14688	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.34999999	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14688	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.349999994039536	QSARToolbox	1	0	O=[N+]([O-])c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14688	O=[N+]([O-])c1ccc(-c2cnc(-c3ccccc3)o2)cc1
-0.61	Datawarrior	1	0	O=[N+]([O-])c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14689	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1
-0.61000001	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14689	O=[N+]([O-])c1ccc(-c2ncc(-c3ccccc3)o2)cc1
5.26	Datawarrior	1	0	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,CN(C)c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14690	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
3.82	Datawarrior	1	0	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,CN(C)c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14690	CN(C)c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
1.26	Datawarrior	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol14691	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
1.25999999046326	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol14691	COc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
1.34	Datawarrior	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1	mol14692	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1
1.3400000333786	QSARToolbox	1	0	COc1ccc(-c2[nH+]cc(-c3ccc(C)cc3)o2)cc1	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1	mol14692	COc1ccc(-c2ncc(-c3ccc(C)cc3)o2)cc1
9.94	Datawarrior	1	0	[NH3+]CCCCOc1c2ccccc2cc2ccccc12	NCCCCOc1c2ccccc2cc2ccccc12	mol14694	NCCCCOc1c2ccccc2cc2ccccc12
9.9399996	OCHEM	1	0	[NH3+]CCCCOc1c2ccccc2cc2ccccc12	NCCCCOc1c2ccccc2cc2ccccc12	mol14694	NCCCCOc1c2ccccc2cc2ccccc12
9.9399995803833	QSARToolbox	1	0	[NH3+]CCCCOc1c2ccccc2cc2ccccc12	NCCCCOc1c2ccccc2cc2ccccc12	mol14694	NCCCCOc1c2ccccc2cc2ccccc12
10.28	Datawarrior	0	-1	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C@H](C[O-])c1ccccc1,O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)[C-](CO)c1ccccc1	mol14695	O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2)C(CO)c1ccccc1
7.79	Datawarrior	1	0	CO[C@H]1C=CC2=CC[NH+]3CC[C@H](CO)C(=CCO)[C@]23C1	CO[C@H]1C=CC2=CCN3CC[C@H](CO)C(=CCO)[C@]23C1	mol14696	CO[C@H]1C=CC2=CCN3CC[C@H](CO)C(=CCO)[C@]23C1
8.42	Datawarrior	1	0	CO[C@H]1CC=C2CC[NH+]3CC[C@H](CO)C(=CCO)[C@]23C1	CO[C@H]1CC=C2CCN3CC[C@H](CO)C(=CCO)[C@]23C1	mol14697	CO[C@H]1CC=C2CCN3CC[C@H](CO)C(=CCO)[C@]23C1
7.8	Datawarrior	1	0	CO[C@H]1C=CC2=CC[NH+]3CCC(CO)=C(CCO)[C@]23C1	CO[C@H]1C=CC2=CCN3CCC(CO)=C(CCO)[C@]23C1	mol14698	CO[C@H]1C=CC2=CCN3CCC(CO)=C(CCO)[C@]23C1
8.69	Datawarrior	1	0	CO[C@H]1CC=C2CC[NH+]3CCC(CO)=C(CCO)[C@]23C1	CO[C@H]1CC=C2CCN3CCC(CO)=C(CCO)[C@]23C1	mol14699	CO[C@H]1CC=C2CCN3CCC(CO)=C(CCO)[C@]23C1
9.61	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2	mol14700	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C(O)c1ccccc1)C2
8.34	Datawarrior	0	-1	[NH3+]c1nc([S-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	Nc1nc([S-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol14701	Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
7.68	Datawarrior	0	-1	Nc1nc([Se-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([SeH])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	Nc1nc([Se-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol14702	Nc1nc([SeH])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
12.3	Datawarrior	-1	-2	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[n-]1	COc1cc(C([NH-])=O)ccc1-c1nc2nn(C)cc2[n-]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
3.98	Datawarrior	1	0	COc1cc(C(N)=O)ccc1-c1[nH]c2cn(C)nc2[nH+]1,COc1cc(C(N)=O)ccc1-c1nc2[nH+]n(C)cc2[nH]1	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1	mol14703	COc1cc(C(N)=O)ccc1-c1nc2nn(C)cc2[nH]1
11.74	Datawarrior	0	-1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[n-]1	mol14704	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1
3.8	Datawarrior	1	0	COc1cc(C(N)=O)ccc1-c1nc2c([nH]1)[nH+]cn2C,COc1cc(C(N)=O)ccc1-c1[nH]c2ncn(C)c2[nH+]1	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1	mol14704	COc1cc(C(N)=O)ccc1-c1nc2c(ncn2C)[nH]1
8.91	Datawarrior	0	-1	COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[n-]c3n2)ccc1O	mol14705	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O
2.79	Datawarrior	1	0	COc1cc(/C=N/c2[nH+]cc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(/C=N/c2nc3[nH]c[nH+]c3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(/C=N/c2ncc3[nH+]c[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1O,COc1cc(/C=[NH+]/c2ncc3[nH+]c[nH]c3n2)ccc1[O-]	COc1cc(/C=N/c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(/C=[NH+]/c2ncc3nc[nH]c3n2)ccc1[O-],COc1cc(/C=N/c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O	mol14705	COc1cc(/C=N/c2ncc3nc[nH]c3n2)ccc1O
1.9	Datawarrior	2	1	[NH3+]c1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,Nc1[nH+]c(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	Nc1nc(O)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	mol14706	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
9.41	Datawarrior	0	-1	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1	Nc1nc([O-])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol14706	Nc1nc(O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
10.42	Datawarrior	1	0	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
-3.15	Datawarrior	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.4	Datawarrior	2	1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
10.4499998092651	QSARToolbox	1	0	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.400000005960465	QSARToolbox	2	1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
10.45	AttenGpKa training set	1	0	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1,CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
0.2	AttenGpKa training set	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
-3.3	AttenGpKa training set	3	2	C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1	CN(C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1,C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1	mol14707	CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
9.5	Datawarrior	1	0	Nc1ccc(/C=C/c2cc([NH3+])c3ccccc3n2)cc1,Nc1ccc(/C=C/c2cc(N)c3ccccc3[nH+]2)cc1,Nc1cc(/C=C/c2ccc([NH3+])cc2)nc2ccccc12	Nc1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	mol14708	Nc1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1
5.3	Datawarrior	2	1	C[NH+](C)CCCCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCCCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCCCN1C=Nc2cccc3cccc1c23	mol14709	CN(C)CCCCN1C=Nc2cccc3cccc1c23
5.3000002	OCHEM	2	1	C[NH+](C)CCCCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCCCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCCCN1C=Nc2cccc3cccc1c23	mol14709	CN(C)CCCCN1C=Nc2cccc3cccc1c23
5.53	Datawarrior	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.27	Datawarrior	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.4000001	OCHEM	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
4.5	Baltruschat ChEMBL	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.01000022888184	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.19999980926514	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.86999988555908	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
5.55000019073486	QSARToolbox	1	0	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2	mol14710	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
6.16	Datawarrior	1	0	COc1ccc(-c2nc3c[nH+]ccc3n2C)c(OC)c1,COc1ccc(-c2[nH+]c3cnccc3n2C)c(OC)c1	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1	mol14711	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1
6.1599998	OCHEM	1	0	COc1ccc(-c2nc3c[nH+]ccc3n2C)c(OC)c1,COc1ccc(-c2[nH+]c3cnccc3n2C)c(OC)c1	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1	mol14711	COc1ccc(-c2nc3cnccc3n2C)c(OC)c1
6.32	Datawarrior	0	-1	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.08	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.0799999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
6.3200002	OCHEM	0	-1	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.07999992370606	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
6.12	Datawarrior	1	0	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1[NH+]2C,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
12.25	Datawarrior	0	-1	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	C[N-]C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol14713	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
3.91	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.89	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.9000001	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
3.91000008583069	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1	mol14714	COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
6.16	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
6.1599998	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
6.17000007629395	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1,COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1	mol14715	COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1
3.7	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2ccc[nH+]c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2n1	mol14716	COc1cc([S+](C)[O-])ccc1-c1cn2cccnc2n1
3.70000004768372	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2ccc[nH+]c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2cccnc2n1	mol14716	COc1cc([S+](C)[O-])ccc1-c1cn2cccnc2n1
2.88	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
2.8800001	OCHEM	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
2.88000011444092	QSARToolbox	1	0	COc1cc([S@@+](C)[O-])ccc1-c1cn2cc[nH+]cc2n1,COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2[nH+]1	COc1cc([S@@+](C)[O-])ccc1-c1cn2ccncc2n1	mol14717	COc1cc([S+](C)[O-])ccc1-c1cn2ccncc2n1
6.8	Datawarrior	0	-1	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1	O=C([N-]c1nnc(-c2ccccc2)s1)c1ccccc1	mol14722	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1
6.8000002	OCHEM	0	-1	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1	O=C([N-]c1nnc(-c2ccccc2)s1)c1ccccc1	mol14722	O=C(Nc1nnc(-c2ccccc2)s1)c1ccccc1
4.16	Datawarrior	0	-1	CC[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14723	CCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.1599998	OCHEM	0	-1	CC[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14723	CCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.15999984741211	QSARToolbox	0	-1	CC[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14723	CCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.76	Datawarrior	0	-1	CC(C)(O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)(O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14724	CC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.75999999046326	QSARToolbox	0	-1	CC(C)(O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)(O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol14724	CC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.76	Datawarrior	0	-1	CC(C)(O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	CC(C)(O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol14725	CC(C)(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
3.75999999046326	QSARToolbox	0	-1	CC(C)(O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	CC(C)(O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol14725	CC(C)(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
3.28	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](O)[C@H](O)[C@H]1O	mol14726	O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](O)[C@H](O)[C@H]1O
3.02	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O	mol14727	O=C(O)[C@@H]1O[C@H](Oc2ccc(Br)cc2)[C@@H](O)[C@H](O)[C@H]1O
6.77	Datawarrior	2	1	C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1cc[nH+]c2cc([N+](=O)[O-])ccc12	CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol14728	CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12
6.76999998092651	QSARToolbox	2	1	C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1cc[nH+]c2cc([N+](=O)[O-])ccc12	CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12,CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol14728	CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12
6.99	Datawarrior	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
6.9899998	OCHEM	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
6.98999977111816	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
4.43	Datawarrior	2	1	CN(C)CCC[NH2+]c1c([N+](=O)[O-])c[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
4.4299998	OCHEM	2	1	CN(C)CCC[NH2+]c1c([N+](=O)[O-])c[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
4.42999982833862	QSARToolbox	2	1	CN(C)CCC[NH2+]c1c([N+](=O)[O-])c[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12,CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12	mol14730	CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12
6.91	Datawarrior	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
6.9099998	OCHEM	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
6.90999984741211	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12	CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12,CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12,C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12	mol14731	CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12
6.39	Datawarrior	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
6.3899999	OCHEM	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
6.3899998664856	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14732	CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12
4.86	Datawarrior	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
4.8600001	OCHEM	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
4.8600001335144	QSARToolbox	2	1	C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12	mol14733	CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12
9.4	Datawarrior	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
5.2	Datawarrior	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
9.3999996	OCHEM	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
5.19999980926514	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1	mol14734	CN(C)CCCN=C(c1ccccc1)c1ccccc1
9.0	Datawarrior	-1	-2	O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=C([O-])c1cc([O-])nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14735	O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
4.02	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(C(=O)[O-])cc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O)cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
4.01999998092651	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(C(=O)[O-])cc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O)cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
8.24	AttenGpKa training set	-1	-2	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)O)cc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1	mol14736	Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
2.25	Datawarrior	1	0	O=P(O)(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
5.15	Datawarrior	0	-1	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
3.12	Datawarrior	1	0	O=P(O)(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
10.15	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
12.06	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
2.28	Datawarrior	2	1	O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
5.15	Datawarrior	0	-1	O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
3.14	Datawarrior	1	0	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
10.16	Datawarrior	-2	-3	O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
12.16	Datawarrior	-2	-3	O=P([O-])(O)[C@@H](NCc1cccnc1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.27999997138977	QSARToolbox	2	1	O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.28	Datawarrior	2	1	O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
5.2	Datawarrior	0	-1	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
3.15	Datawarrior	1	0	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
10.17	Datawarrior	-2	-3	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
12.15	Datawarrior	-2	-3	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=P([O-])([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=P([O-])(O)[C@H](NCc1ccncc1)c1ccccc1[O-]	O=P([O-])([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
2.27999997138977	QSARToolbox	2	1	O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=P([O-])(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=P(O)(O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=P(O)(O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=P(O)(O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O	mol14739	O=P(O)(O)C(NCc1ccncc1)c1ccccc1O
10.07	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.1000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.0699996948242	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.35	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol14740	O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.5	Datawarrior	-1	-2	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
7.0	Datawarrior	0	-1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
10.35	Datawarrior	-1	-2	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
6.98	Datawarrior	0	-1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
1.8	Datawarrior	1	0	CC(C)(S)[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
2.81	Datawarrior	1	0	CC(C)(S)[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
6.9899998	OCHEM	0	-1	CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)O)n1ccnc1Cc1ccccc1	CC(C)([S-])[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1,CC(C)([S-])[C@@H](C(=O)O)n1ccnc1Cc1ccccc1,CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1	mol14741	CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1
10.2	Datawarrior	0	-1	CCCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol14742	CCCCCCCCc1c(-c2ccccc2)n[nH]c1O
9.2	Datawarrior	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccccc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
9.1999998	OCHEM	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccccc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccccc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
8.7	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC	mol14745	CCN1CCCC1CNC(=O)c1c(O)cccc1OC
9.54	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC	mol14745	CCN1CCCC1CNC(=O)c1c(O)cccc1OC
8.6999998	OCHEM	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)cccc1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])cccc1OC	mol14745	CCN1CCCC1CNC(=O)c1c(O)cccc1OC
11.04	Datawarrior	0	-1	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.82	Datawarrior	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.8199999	OCHEM	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
2.8199999332428	QSARToolbox	1	0	CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O,CC[NH+](CC)Cc1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol14746	CCN(CC)Cc1cc([N+](=O)[O-])c2ccccc2c1O
10.02	Datawarrior	1	0	CC(C)[NH+](CCc1ccccc1)CCc1ccccc1	CC(C)N(CCc1ccccc1)CCc1ccccc1	mol14747	CC(C)N(CCc1ccccc1)CCc1ccccc1
10.0200004577637	QSARToolbox	1	0	CC(C)[NH+](CCc1ccccc1)CCc1ccccc1	CC(C)N(CCc1ccccc1)CCc1ccccc1	mol14747	CC(C)N(CCc1ccccc1)CCc1ccccc1
11.2	Datawarrior	0	-1	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1	C[C@@H]1C[C-]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)[N-]C(=O)C2)C(=O)[C@@H](C)C1,C[C@@H]1C[C@@H]([C@H]([O-])CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,C[C-]1C[C@H](C)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O	mol12046	C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
7.12	Datawarrior	0	-1	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
10.87	Datawarrior	-1	-2	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1[O-]	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
7.1199999	OCHEM	0	-1	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
7.11999988555908	QSARToolbox	0	-1	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1[O-],Cc1cc(Cc2cc([N+](=O)[O-])ccc2[O-])cc(C)c1O	mol14748	Cc1cc(Cc2cc([N+](=O)[O-])ccc2O)cc(C)c1O
7.93	Datawarrior	0	-1	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(O)ccc2C)c([O-])c([N+](=O)[O-])c1,Cc1cc(Cc2cc([O-])ccc2C)c(O)c([N+](=O)[O-])c1	mol14749	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1
10.4	Datawarrior	-1	-2	Cc1cc(Cc2cc(O)ccc2C)c([O-])c([N+](=O)[O-])c1,Cc1cc(Cc2cc([O-])ccc2C)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc([O-])ccc2C)c([O-])c([N+](=O)[O-])c1	mol14749	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1
7.9299998	OCHEM	0	-1	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(O)ccc2C)c([O-])c([N+](=O)[O-])c1,Cc1cc(Cc2cc([O-])ccc2C)c(O)c([N+](=O)[O-])c1	mol14749	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1
7.92999982833862	QSARToolbox	0	-1	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(O)ccc2C)c([O-])c([N+](=O)[O-])c1,Cc1cc(Cc2cc([O-])ccc2C)c(O)c([N+](=O)[O-])c1	mol14749	Cc1cc(Cc2cc(O)ccc2C)c(O)c([N+](=O)[O-])c1
6.87	Datawarrior	0	-1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
11.69	Datawarrior	-1	-2	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
6.8699999	OCHEM	0	-1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
6.86999988555908	QSARToolbox	0	-1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1	mol14750	Cc1ccc(O)c(Cc2cc(C)cc([N+](=O)[O-])c2O)c1
2.84	Datawarrior	0	-1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol14751	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
2.8399999	OCHEM	0	-1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol14751	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
2.83999991416931	QSARToolbox	0	-1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol14751	Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
7.52	Datawarrior	1	0	CC[NH+](CC)CCOC(=O)c1ccc2ccccc2c1	CCN(CC)CCOC(=O)c1ccc2ccccc2c1	mol14752	CCN(CC)CCOC(=O)c1ccc2ccccc2c1
7.51999998092651	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1ccc2ccccc2c1	CCN(CC)CCOC(=O)c1ccc2ccccc2c1	mol14752	CCN(CC)CCOC(=O)c1ccc2ccccc2c1
7.5	Datawarrior	0	-1	C[C@@H](C(=O)c1ccc([O-])cc1)[NH+](C)Cc1ccccc1,C[C@@H](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1	C[C@@H](C(=O)c1ccc([O-])cc1)N(C)Cc1ccccc1	mol14753	CC(C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1
7.63	Datawarrior	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
7.6300001	OCHEM	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
7.40000009536743	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
7.4	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1	mol14754	O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1
8.5	Datawarrior	1	0	Cc1ccc([C@@H](OCC[NH+](C)C)c2ccccc2)cc1	Cc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1	mol14755	Cc1ccc(C(OCCN(C)C)c2ccccc2)cc1
11.34	Datawarrior	1	0	CC(C)C[NH2+][C@H](c1ccccc1)[C@H](O)c1ccccc1	CC(C)CN[C@H](c1ccccc1)[C@H](O)c1ccccc1	mol14756	CC(C)CN[C@H](c1ccccc1)[C@H](O)c1ccccc1
8.75	Datawarrior	1	0	C[NH+](C)CCOC(C)(c1ccccc1)c1ccccc1	CN(C)CCOC(C)(c1ccccc1)c1ccccc1	mol14757	CN(C)CCOC(C)(c1ccccc1)c1ccccc1
2.86	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	mol14758	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
2.8599999	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	mol14758	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1	mol14758	O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1
2.39	Datawarrior	0	-1	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol14759	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O
2.3900001	OCHEM	0	-1	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol14759	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O
2.39000010490417	QSARToolbox	0	-1	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)[O-]	mol14759	O=C(c1ccccc1)c1cccc([N+](=O)[O-])c1C(=O)O
2.87	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	mol14760	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
2.8699999	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	mol14760	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
2.86999988555908	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	O=C([O-])c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1	mol14760	O=C(O)c1cccc([N+](=O)[O-])c1C(=O)c1ccccc1
3.3	Datawarrior	1	0	[NH3+]c1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,[NH3+]c1ccccc1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	mol14761	Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
2.97	Datawarrior	1	0	[NH3+]c1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1	Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1,[NH3+]c1cccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1	mol14762	Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1
3.1	Datawarrior	1	0	[NH3+]c1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	Nc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1,[NH3+]c1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	mol14763	Nc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
10.71	Datawarrior	1	0	CN(C)c1ccc(C(=[NH2+])c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=N)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	mol14764	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
10.710000038147	QSARToolbox	1	0	CN(C)c1ccc(C(=[NH2+])c2ccc(N(C)C)cc2)cc1,CN(C)c1ccc(C(=N)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	mol14764	CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
2.6	Datawarrior	1	0	CCc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1C,CCc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1C	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C	mol14765	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C
2.59	Datawarrior	2	1	CCc1cc(/N=[NH+]/c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)ccc1C,CCc1cc(/[NH+]=N/c2ccc([NH+](C)C)cc2)ccc1C	CCc1cc(/N=N/c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(/N=[NH+]/c2ccc(N(C)C)cc2)ccc1C	mol14766	CCc1cc(/N=N/c2ccc(N(C)C)cc2)ccc1C
8.7	Datawarrior	0	-1	CCO[P@@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CCO[P@@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol14767	CCOP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
8.6999998	OCHEM	0	-1	CCO[P@@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CCO[P@@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol14767	CCOP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
5.96	Datawarrior	1	0	Cc1cc(N)cc(C)c1C(=O)NCC[NH+]1CCOCC1,Cc1cc([NH3+])cc(C)c1C(=O)NCCN1CCOCC1	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1	mol14768	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1
5.96000003814697	QSARToolbox	1	0	Cc1cc(N)cc(C)c1C(=O)NCC[NH+]1CCOCC1,Cc1cc([NH3+])cc(C)c1C(=O)NCCN1CCOCC1	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1	mol14768	Cc1cc(N)cc(C)c1C(=O)NCCN1CCOCC1
9.87	Datawarrior	1	0	Oc1ccccc1CN1CCCNCCC[NH2+]CCC1,Oc1ccccc1C[NH+]1CCCNCCCNCCC1,[O-]c1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1CN1CCCNCCCNCCC1,[O-]c1ccccc1CN1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCCNCCCNCCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
6.64	Datawarrior	3	2	Oc1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,Oc1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
9.8699999	OCHEM	1	0	Oc1ccccc1CN1CCCNCCC[NH2+]CCC1,Oc1ccccc1C[NH+]1CCCNCCCNCCC1,[O-]c1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1CN1CCCNCCCNCCC1,[O-]c1ccccc1CN1CCCNCCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCCNCCCNCCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
6.6399998664856	QSARToolbox	3	2	Oc1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	Oc1ccccc1C[NH+]1CCCNCCC[NH2+]CCC1,Oc1ccccc1CN1CCC[NH2+]CCC[NH2+]CCC1,[O-]c1ccccc1C[NH+]1CCC[NH2+]CCC[NH2+]CCC1	mol14769	Oc1ccccc1CN1CCCNCCCNCCC1
2.36	Datawarrior	1	0	C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1,C1COCCOCc2nc([nH+][nH]2)COCCOCCO1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.55	Datawarrior	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.5500002	OCHEM	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
2.3599999	OCHEM	1	0	C1COCCOCc2n[nH]c([nH+]2)COCCOCCO1,C1COCCOCc2nc([nH+][nH]2)COCCOCCO1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
9.55000019073486	QSARToolbox	0	-1	C1COCCOCc2n[nH]c(n2)COCCOCCO1	C1COCCOCc2n[n-]c(n2)COCCOCCO1	mol14770	C1COCCOCc2n[nH]c(n2)COCCOCCO1
2.03	Datawarrior	1	0	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol14771	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
4.95	Datawarrior	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	mol14772	CCCCCCCC/C=C\CCCCCCCC(=O)O
4.94999980926514	QSARToolbox	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)O	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	mol14772	CCCCCCCC/C=C\CCCCCCCC(=O)O
5.01	Datawarrior	0	-1	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)[O-]	mol14773	CCCCCCCCCCCCCCCCCC(=O)O
5.0100002	OCHEM	0	-1	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)[O-]	mol14773	CCCCCCCCCCCCCCCCCC(=O)O
5.75	AttenGpKa training set	0	-1	CCCCCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCCCCC(=O)[O-]	mol14773	CCCCCCCCCCCCCCCCCC(=O)O
6.5	Datawarrior	1	0	CCCCCCCCCCCC[NH+](CCO)C[C@@H](C)O	CCCCCCCCCCCCN(CCO)C[C@@H](C)O	mol14775	CCCCCCCCCCCCN(CCO)CC(C)O
9.97	Datawarrior	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
9.9700003	OCHEM	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
9.97000026702881	QSARToolbox	1	0	c1cc(N2CCCC2)c2c([NH+]3CCCC3)cccc2c1	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1	mol14776	c1cc(N2CCCC2)c2c(N3CCCC3)cccc2c1
5.7	Datawarrior	1	0	OCc1ccc(-c2[nH+]ccc3c2[nH]c2ccccc23)o1	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1	mol14777	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
5.6999998	OCHEM	1	0	OCc1ccc(-c2[nH+]ccc3c2[nH]c2ccccc23)o1	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1	mol14777	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
5.69999980926514	QSARToolbox	1	0	OCc1ccc(-c2[nH+]ccc3c2[nH]c2ccccc23)o1	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1	mol14777	OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1
8.57	Datawarrior	0	-1	C[NH+]1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[n-]cc(c34)C[C@@H]21	mol14778	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21
8.47	Datawarrior	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[n-]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol14779	CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
7.85	Datawarrior	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@@H]21	mol14780	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3.28	Datawarrior	1	0	C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14780	CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
8.49	Datawarrior	0	-1	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3.25	Datawarrior	1	0	C[NH+]1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	C[NH+]1C[C@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21	mol14781	CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
7.18	Datawarrior	1	0	Cc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Cc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14782	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.1799998	OCHEM	1	0	Cc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Cc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14782	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.17999982833862	QSARToolbox	1	0	Cc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Cc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14782	Cc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
6.38	Datawarrior	1	0	Brc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Brc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14783	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
6.3800001	OCHEM	1	0	Brc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Brc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14783	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
6.38000011444092	QSARToolbox	1	0	Brc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,Brc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol14783	Brc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.58	Datawarrior	1	0	C[NH+]1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23	C[NH+]1CC[C@@H]2Cc3ccc([O-])c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,CN1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,C[NH+]1CC[C@@H]2Cc3ccc(O)c([O-])c3[C@H]3CCC[C@@H]1[C@@H]23	mol14784	CN1CCC2Cc3ccc(O)c(O)c3C3CCCC1C23
7.5799999	OCHEM	1	0	C[NH+]1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23	C[NH+]1CC[C@@H]2Cc3ccc([O-])c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,CN1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,C[NH+]1CC[C@@H]2Cc3ccc(O)c([O-])c3[C@H]3CCC[C@@H]1[C@@H]23	mol14784	CN1CCC2Cc3ccc(O)c(O)c3C3CCCC1C23
7.57999992370606	QSARToolbox	1	0	C[NH+]1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23	C[NH+]1CC[C@@H]2Cc3ccc([O-])c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,CN1CC[C@@H]2Cc3ccc(O)c(O)c3[C@H]3CCC[C@@H]1[C@@H]23,C[NH+]1CC[C@@H]2Cc3ccc(O)c([O-])c3[C@H]3CCC[C@@H]1[C@@H]23	mol14784	CN1CCC2Cc3ccc(O)c(O)c3C3CCCC1C23
8.92	Datawarrior	0	-1	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
7.08	Datawarrior	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
8.9200001	OCHEM	0	-1	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c([O-])c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
7.0799999	OCHEM	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c([O-])c1-3,C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc([O-])c(O)c1-3	mol14785	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
2.0	Datawarrior	2	1	O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	O=C([O-])C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
6.27	Datawarrior	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)O)c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1O,O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1[O-],O=C([O-])CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1[O-]	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
11.6	Datawarrior	-4	-5	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)O)c1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O	O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)cc(CN(CC(=O)[O-])CC(=O)[O-])c1[O-]	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
2.2	Datawarrior	2	1	O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	O=C([O-])C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	mol14786	O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
6.2	Datawarrior	0	-1	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol14787	CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.1999998	OCHEM	0	-1	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol14787	CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O
7.0	Datawarrior	1	0	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc([NH3+])nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)[nH+]c3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	mol14788	C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C
3.9	Datawarrior	2	1	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)[nH+]c3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1[NH+](C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C,C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C	mol14789	C[C@H]1O[C@H](O[C@H]2CC[C@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C
3.41	Datawarrior	1	0	CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol14790	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
3.4100001	OCHEM	1	0	CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol14790	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
3.41000008583069	QSARToolbox	1	0	CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol14790	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
6.7	Datawarrior	0	-1	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14791	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
6.6999998	OCHEM	0	-1	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14791	CCCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
9.2	Datawarrior	0	-1	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1	CC(=O)c1ccccc1[N-]N=C(C(=O)c1ccccc1)C(=O)c1ccccc1	mol14792	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1
9.1999998	OCHEM	0	-1	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1	CC(=O)c1ccccc1[N-]N=C(C(=O)c1ccccc1)C(=O)c1ccccc1	mol14792	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1
9.19999980926514	QSARToolbox	0	-1	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1	CC(=O)c1ccccc1[N-]N=C(C(=O)c1ccccc1)C(=O)c1ccccc1	mol14792	CC(=O)c1ccccc1NN=C(C(=O)c1ccccc1)C(=O)c1ccccc1
7.99	Datawarrior	1	0	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCC[NH+]1CCOCC1,O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCN1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1	mol14793	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1
7.9899998	OCHEM	1	0	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCC[NH+]1CCOCC1,O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCN1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1	mol14793	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1
7.98999977111816	QSARToolbox	1	0	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCC[NH+]1CCOCC1,O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCN1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1	mol14793	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCN1CCOCC1
6.54	Datawarrior	1	0	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1O,NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O,NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
10.16	Datawarrior	-1	-2	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
11.0	Datawarrior	0	-1	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1O,NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O,NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
1.89	Datawarrior	3	2	NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O,NC(=[OH+])CN(CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
10.58	OCHEM	-1	-2	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1[O-],NC(=O)CN(CC[NH+](CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1[O-])Cc1ccccc1[O-]	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
1.88999998569489	QSARToolbox	3	2	NC(=O)C[NH+](CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O,NC(=[OH+])CN(CC[NH+](CC(N)=[OH+])Cc1ccccc1O)Cc1ccccc1O	NC(=O)C[NH+](CC[NH+](CC(N)=O)Cc1ccccc1O)Cc1ccccc1O	mol14794	NC(=O)CN(CCN(CC(N)=O)Cc1ccccc1O)Cc1ccccc1O
5.08	Datawarrior	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.04	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.07999992370606	QSARToolbox	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
6.08	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol14795	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
6.95	Datawarrior	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
3.6	Datawarrior	2	1	c1ccc(Cc2cc(-c3ccccc3)[nH+][nH+]c2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCC[NH+]2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.9499998	OCHEM	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.94999980926514	QSARToolbox	1	0	c1ccc(Cc2cc(-c3ccccc3)nnc2NCC[NH+]2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)nnc2[NH2+]CCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)[nH+]nc2NCCN2CCOCC2)cc1,c1ccc(Cc2cc(-c3ccccc3)n[nH+]c2NCCN2CCOCC2)cc1	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1	mol14796	c1ccc(Cc2cc(-c3ccccc3)nnc2NCCN2CCOCC2)cc1
6.7	Datawarrior	1	0	CNC(=O)/C=C(\c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F,CNC(=O)/C=C(\c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F	CNC(=O)/C=C(\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	mol14797	CNC(=O)/C=C(\c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F
8.74	Datawarrior	1	0	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14799	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.73999977111816	QSARToolbox	1	0	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol14799	COc1ccc(C=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.91	Datawarrior	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14800	COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.9099998	OCHEM	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14800	COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.90999984741211	QSARToolbox	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14800	COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.91	Datawarrior	1	0	COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol14801	COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
5.9	Datawarrior	0	-1	O=C1c2ccccc2C(=O)C1Cc1ccccc1	O=C1c2ccccc2C(=O)[C-]1Cc1ccccc1	mol12058	O=C1c2ccccc2C(=O)C1Cc1ccccc1
5.9000001	OCHEM	0	-1	O=C1c2ccccc2C(=O)C1Cc1ccccc1	O=C1c2ccccc2C(=O)[C-]1Cc1ccccc1	mol12058	O=C1c2ccccc2C(=O)C1Cc1ccccc1
7.8	Datawarrior	0	-1	O=c1oc2cc(O)ccc2cc1-c1ccccc1	O=c1oc2cc([O-])ccc2cc1-c1ccccc1	mol14802	O=c1oc2cc(O)ccc2cc1-c1ccccc1
7.8000002	OCHEM	0	-1	O=c1oc2cc(O)ccc2cc1-c1ccccc1	O=c1oc2cc([O-])ccc2cc1-c1ccccc1	mol14802	O=c1oc2cc(O)ccc2cc1-c1ccccc1
7.80000019073486	QSARToolbox	0	-1	O=c1oc2cc(O)ccc2cc1-c1ccccc1	O=c1oc2cc([O-])ccc2cc1-c1ccccc1	mol14802	O=c1oc2cc(O)ccc2cc1-c1ccccc1
9.75	Datawarrior	0	-1	O=c1cc(-c2cccc(O)c2)oc2ccccc12	O=c1cc(-c2cccc([O-])c2)oc2ccccc12	mol14803	O=c1cc(-c2cccc(O)c2)oc2ccccc12
9.09	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
9.0900002	OCHEM	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
9.09000015258789	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
8.62	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)oc2ccc(O)cc12	O=c1cc(-c2ccccc2)oc2ccc([O-])cc12	mol14804	O=c1cc(-c2ccccc2)oc2ccc(O)cc12
7.39	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)ccc12	O=c1cc(-c2ccccc2)oc2cc([O-])ccc12	mol14805	O=c1cc(-c2ccccc2)oc2cc(O)ccc12
7.3899999	OCHEM	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)ccc12	O=c1cc(-c2ccccc2)oc2cc([O-])ccc12	mol14805	O=c1cc(-c2ccccc2)oc2cc(O)ccc12
7.3899998664856	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)ccc12	O=c1cc(-c2ccccc2)oc2cc([O-])ccc12	mol14805	O=c1cc(-c2ccccc2)oc2cc(O)ccc12
8.85	Datawarrior	0	-1	O=c1cc(-c2ccccc2O)oc2ccccc12	O=c1cc(-c2ccccc2[O-])oc2ccccc12	mol14806	O=c1cc(-c2ccccc2O)oc2ccccc12
8.8500004	OCHEM	0	-1	O=c1cc(-c2ccccc2O)oc2ccccc12	O=c1cc(-c2ccccc2[O-])oc2ccccc12	mol14806	O=c1cc(-c2ccccc2O)oc2ccccc12
8.27	Datawarrior	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccccc12	O=c1cc(-c2ccc([O-])cc2)oc2ccccc12	mol14807	O=c1cc(-c2ccc(O)cc2)oc2ccccc12
8.2700005	OCHEM	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccccc12	O=c1cc(-c2ccc([O-])cc2)oc2ccccc12	mol14807	O=c1cc(-c2ccc(O)cc2)oc2ccccc12
8.27999973297119	QSARToolbox	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccccc12	O=c1cc(-c2ccc([O-])cc2)oc2ccccc12	mol14807	O=c1cc(-c2ccc(O)cc2)oc2ccccc12
7.82	Datawarrior	0	-1	O=c1cc(-c2ccccc2)oc2c(O)cccc12	O=c1cc(-c2ccccc2)oc2c([O-])cccc12	mol14808	O=c1cc(-c2ccccc2)oc2c(O)cccc12
7.8200002	OCHEM	0	-1	O=c1cc(-c2ccccc2)oc2c(O)cccc12	O=c1cc(-c2ccccc2)oc2c([O-])cccc12	mol14808	O=c1cc(-c2ccccc2)oc2c(O)cccc12
7.82000017166138	QSARToolbox	0	-1	O=c1cc(-c2ccccc2)oc2c(O)cccc12	O=c1cc(-c2ccccc2)oc2c([O-])cccc12	mol14808	O=c1cc(-c2ccccc2)oc2c(O)cccc12
6.6	Datawarrior	1	0	CN(C)c1ccc2[nH+]c3ccc(N)cc3nc2c1,CN(C)c1ccc2nc3ccc(N)cc3[nH+]c2c1,CN(C)c1ccc2nc3ccc([NH3+])cc3nc2c1,C[NH+](C)c1ccc2nc3ccc(N)cc3nc2c1	CN(C)c1ccc2nc3ccc(N)cc3nc2c1	mol14809	CN(C)c1ccc2nc3ccc(N)cc3nc2c1
6.5999999	OCHEM	1	0	CN(C)c1ccc2[nH+]c3ccc(N)cc3nc2c1,CN(C)c1ccc2nc3ccc(N)cc3[nH+]c2c1,CN(C)c1ccc2nc3ccc([NH3+])cc3nc2c1,C[NH+](C)c1ccc2nc3ccc(N)cc3nc2c1	CN(C)c1ccc2nc3ccc(N)cc3nc2c1	mol14809	CN(C)c1ccc2nc3ccc(N)cc3nc2c1
6.59999990463257	QSARToolbox	1	0	CN(C)c1ccc2[nH+]c3ccc(N)cc3nc2c1,CN(C)c1ccc2nc3ccc(N)cc3[nH+]c2c1,CN(C)c1ccc2nc3ccc([NH3+])cc3nc2c1,C[NH+](C)c1ccc2nc3ccc(N)cc3nc2c1	CN(C)c1ccc2nc3ccc(N)cc3nc2c1	mol14809	CN(C)c1ccc2nc3ccc(N)cc3nc2c1
1.8	Datawarrior	1	0	O[C@@H]1[C@H](O)[C@@H](n2c[nH+]c3cncnc32)OC[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](n2cnc3c[nH+]cnc32)OC[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](n2cnc3cnc[nH+]c32)OC[C@@H]1O	O[C@@H]1[C@H](O)[C@@H](n2cnc3cncnc32)OC[C@@H]1O	mol14810	O[C@@H]1[C@H](O)[C@@H](n2cnc3cncnc32)OC[C@@H]1O
2.4	Datawarrior	1	0	Nc1cccc2[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,[NH3+]c1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)[nH+]c12	Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12	mol14811	Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12
1.9	Datawarrior	1	0	[NH3+]c1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1,Nc1cccc2c1[nH+]nn2[C@@H]1C[C@@H](O)[C@H](CO)O1,Nc1cccc2c1n[nH+]n2[C@@H]1C[C@@H](O)[C@H](CO)O1	Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1	mol14812	Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@H](CO)O1
1.8	Datawarrior	1	0	Nc1cccc2n[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)c12,Nc1cccc2[nH+]nn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12,[NH3+]c1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12	Nc1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12	mol14813	Nc1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12
6.15	Datawarrior	0	-1	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O	Cc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14814	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
1.15	Datawarrior	2	1	Cc1nc2c(n1C)C(=O)c1[nH+]c[nH+]c(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O	Cc1[nH+]c2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O,Cc1nc2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1ncnc(O)c1C2=O	mol14814	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
6.1500001	OCHEM	0	-1	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH+]cnc([O-])c1C2=O,Cc1[nH+]c2c(n1C)C(=O)c1ncnc([O-])c1C2=O	Cc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O	mol14814	Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O
6.5	Datawarrior	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCCCC1	c1cc(N2CCCCC2)ccc1N1CCCCC1	mol14815	c1cc(N2CCCCC2)ccc1N1CCCCC1
3.92	Datawarrior	1	0	O[C@H]1[C@H](O)[C@@H](n2c[nH+]c3ccccc32)OC[C@@H]1O	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@@H]1O	mol14816	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@@H]1O
4.15	Datawarrior	1	0	O[C@H]1[C@H](O)[C@@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O	mol14817	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O
4.21999979019165	QSARToolbox	1	0	O[C@H]1[C@H](O)[C@@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O	mol14817	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O
8.0	Datawarrior	0	-1	Oc1onc2c1CCN(Cc1ccccc1)CC2,[O-]c1o[nH+]c2c1CCN(Cc1ccccc1)CC2,[O-]c1onc2c1CC[NH+](Cc1ccccc1)CC2	[O-]c1onc2c1CCN(Cc1ccccc1)CC2	mol14818	Oc1onc2c1CCN(Cc1ccccc1)CC2
3.3	Datawarrior	1	0	[O-]c1o[nH+]c2c1CC[NH+](Cc1ccccc1)CC2,Oc1onc2c1CC[NH+](Cc1ccccc1)CC2,Oc1o[nH+]c2c1CCN(Cc1ccccc1)CC2	Oc1onc2c1CCN(Cc1ccccc1)CC2,[O-]c1o[nH+]c2c1CCN(Cc1ccccc1)CC2,[O-]c1onc2c1CC[NH+](Cc1ccccc1)CC2	mol14818	Oc1onc2c1CCN(Cc1ccccc1)CC2
4.2	Datawarrior	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
4.1999998	OCHEM	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
4.19999980926514	QSARToolbox	1	0	c1cc([NH+]2CCOCC2)ccc1N1CCOCC1	c1cc(N2CCOCC2)ccc1N1CCOCC1	mol14819	c1cc(N2CCOCC2)ccc1N1CCOCC1
4.67	Datawarrior	1	0	COc1ccc(-c2cn3ccsc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3ccsc3n2)c(OC)c1	mol14820	COc1ccc(-c2cn3ccsc3n2)c(OC)c1
4.6700001	OCHEM	1	0	COc1ccc(-c2cn3ccsc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3ccsc3n2)c(OC)c1	mol14820	COc1ccc(-c2cn3ccsc3n2)c(OC)c1
3.9	Datawarrior	1	0	O=C(O)c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
6.34	Datawarrior	0	-1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C([O-])c1ccc2sc(Cn3ccnc3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
3.9000001	OCHEM	1	0	O=C(O)c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
6.3400002	OCHEM	0	-1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C([O-])c1ccc2sc(Cn3ccnc3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
6.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1,O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1	O=C([O-])c1ccc2sc(Cn3ccnc3)cc2c1	mol14821	O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1
2.74	Datawarrior	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2s1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1	mol14822	O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
6.77	Datawarrior	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2s1	mol14822	O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
6.76999998092651	QSARToolbox	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2s1	mol14822	O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1
5.2	Datawarrior	0	-1	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C([O-])CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	O=C([O-])CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C(O)CSc1nc2cc3c(cc2[n-]1)CCCC3	mol14823	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3
5.1999998	OCHEM	0	-1	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C([O-])CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	O=C([O-])CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C(O)CSc1nc2cc3c(cc2[n-]1)CCCC3	mol14823	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3
5.19999980926514	QSARToolbox	0	-1	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C([O-])CSc1[nH]c2cc3c(cc2[nH+]1)CCCC3	O=C([O-])CSc1nc2cc3c(cc2[nH]1)CCCC3,O=C(O)CSc1nc2cc3c(cc2[n-]1)CCCC3	mol14823	O=C(O)CSc1nc2cc3c(cc2[nH]1)CCCC3
4.4	Datawarrior	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
4.4000001	OCHEM	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
4.40000009536743	QSARToolbox	1	0	CC(=O)Nc1cccc2[nH+]c3ccccc3cc12	CC(=O)Nc1cccc2nc3ccccc3cc12	mol14826	CC(=O)Nc1cccc2nc3ccccc3cc12
5.6	Datawarrior	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
5.5999999	OCHEM	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
5.59999990463257	QSARToolbox	1	0	CC(=O)Nc1ccc2cc3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccccc3nc2c1	mol14827	CC(=O)Nc1ccc2cc3ccccc3nc2c1
4.7	Datawarrior	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
4.6999998	OCHEM	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
4.69999980926514	QSARToolbox	1	0	CC(=O)Nc1ccc2[nH+]c3ccccc3cc2c1	CC(=O)Nc1ccc2nc3ccccc3cc2c1	mol14828	CC(=O)Nc1ccc2nc3ccccc3cc2c1
3.0	Datawarrior	1	0	CC(=O)Nc1cccc2cc3ccccc3[nH+]c12	CC(=O)Nc1cccc2cc3ccccc3nc12	mol14829	CC(=O)Nc1cccc2cc3ccccc3nc12
6.7	Datawarrior	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
6.6999998	OCHEM	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
6.69999980926514	QSARToolbox	1	0	c1cc([NH+]2CCCCC2)ccc1N1CCOCC1,c1cc([NH+]2CCOCC2)ccc1N1CCCCC1	c1cc(N2CCOCC2)ccc1N1CCCCC1	mol14830	c1cc(N2CCOCC2)ccc1N1CCCCC1
3.01	Datawarrior	1	0	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.06	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.0599999986588955	QSARToolbox	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
3.00999999046326	QSARToolbox	1	0	[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14831	Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1
3.68	Datawarrior	1	0	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.5	Datawarrior	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
3.6800001	OCHEM	1	0	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
3.6800000667572	QSARToolbox	1	0	Nc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccccc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14832	Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1
1.81	Datawarrior	1	0	Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol14833	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
1.8099999	OCHEM	1	0	Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol14833	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
1.80999994277954	QSARToolbox	1	0	Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol14833	Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
7.0	Datawarrior	1	0	C=CCC[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	C=CCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	mol14834	C=CCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
2.38	Datawarrior	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2o1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
7.17	Datawarrior	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
2.3800001	OCHEM	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2o1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
7.1700001	OCHEM	0	-1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	O=C([O-])c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
2.38000011444092	QSARToolbox	1	0	O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2o1	O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2o1,O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1	mol14835	O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
3.1	Datawarrior	1	0	Nc1ncnc2[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,[NH3+]c1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1[nH+]cnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1nc[nH+]c2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)[nH+]c12	Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12	mol14836	Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12
1.04	Datawarrior	1	0	Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14838	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
1.03999996185303	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14838	Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.91	Datawarrior	1	0	Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14839	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.91000003	OCHEM	1	0	Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14839	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.910000026226044	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14839	Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
9.42	Datawarrior	0	-1	CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C,CC[NH+]1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1[C@H]2C	CCN1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1[C@H]2C	mol14840	CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
0.41	Datawarrior	1	0	Clc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14841	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.409999996423721	QSARToolbox	1	0	Clc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14841	Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.4	Datawarrior	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.40000001	OCHEM	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.400000005960465	QSARToolbox	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.7	Datawarrior	1	0	Clc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14843	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.69999999	OCHEM	1	0	Clc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14843	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.699999988079071	QSARToolbox	1	0	Clc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14843	Clc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.65	Datawarrior	1	0	Brc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14844	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.64999998	OCHEM	1	0	Brc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14844	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.649999976158142	QSARToolbox	1	0	Brc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol14844	Brc1ccc(-c2cnc(-c3ccccc3)o2)cc1
4.2	Datawarrior	1	0	c1ccc(CCNc2[nH+]cnc3nc[nH]c23)cc1,c1ccc(CCNc2ncnc3[nH+]c[nH]c23)cc1,c1ccc(CC[NH2+]c2ncnc3nc[nH]c23)cc1,c1ccc(CCNc2nc[nH+]c3nc[nH]c23)cc1	c1ccc(CCNc2ncnc3nc[nH]c23)cc1	mol4907	c1ccc(CCNc2ncnc3nc[nH]c23)cc1
10.1	Datawarrior	0	-1	c1ccc(CCNc2ncnc3nc[nH]c23)cc1	c1ccc(CCNc2ncnc3nc[n-]c23)cc1	mol4907	c1ccc(CCNc2ncnc3nc[nH]c23)cc1
4.1999998	OCHEM	1	0	c1ccc(CCNc2[nH+]cnc3nc[nH]c23)cc1,c1ccc(CCNc2ncnc3[nH+]c[nH]c23)cc1,c1ccc(CC[NH2+]c2ncnc3nc[nH]c23)cc1,c1ccc(CCNc2nc[nH+]c3nc[nH]c23)cc1	c1ccc(CCNc2ncnc3nc[nH]c23)cc1	mol4907	c1ccc(CCNc2ncnc3nc[nH]c23)cc1
3.15	Datawarrior	1	0	Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)C2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1	mol14845	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1
9.68	Datawarrior	0	-1	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1	Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1	mol14845	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1
3.15000009536743	QSARToolbox	1	0	Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)C2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3C=C[C@H](CO)C3)c2n1	mol14845	Nc1nc(O)c2ncn([C@@H]3C=C[C@H](CO)C3)c2n1
8.62	Datawarrior	0	-1	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1	Oc1ccc(/C=N/c2ncc3nc[n-]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol14846	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
3.27	Datawarrior	1	0	Oc1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3[nH+]2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]c[nH+]c3c[nH+]2)cc1,Oc1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2[nH+]cc3nc[nH]c3[nH+]2)cc1	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,[O-]c1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1	mol14846	Oc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
9.19	Datawarrior	0	-1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2n1,Oc1ccccc1/C=N/c1ncc2nc[n-]c2n1	mol14847	Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1
3.38	Datawarrior	1	0	[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2[nH+]1,[O-]c1ccccc1/C=[NH+]/c1ncc2[nH+]c[nH]c2n1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1[nH+]cc2nc[nH]c2[nH+]1,[O-]c1ccccc1/C=[NH+]/c1nc2[nH]cnc2c[nH+]1,Oc1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]c[nH+]c2c[nH+]1	[O-]c1ccccc1/C=N/c1ncc2nc[nH]c2[nH+]1,Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1/C=[NH+]/c1ncc2nc[nH]c2n1,[O-]c1ccccc1/C=N/c1nc2[nH]cnc2c[nH+]1	mol14847	Oc1ccccc1/C=N/c1ncc2nc[nH]c2n1
8.22	Datawarrior	0	-1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.66	Datawarrior	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]c[nH+]c2c1NCc1ccccc1,[O-][n+]1c[nH+]c2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1[NH2+]Cc1ccccc1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
8.2200003	OCHEM	0	-1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	[O-][n+]1cnc2[n-]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.6600001	OCHEM	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]c[nH+]c2c1NCc1ccccc1,[O-][n+]1c[nH+]c2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1[NH2+]Cc1ccccc1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.66000008583069	QSARToolbox	1	0	O[n+]1cnc2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]c[nH+]c2c1NCc1ccccc1,[O-][n+]1c[nH+]c2[nH]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1[NH2+]Cc1ccccc1	O[n+]1cnc2[n-]cnc2c1NCc1ccccc1,[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1	mol14848	[O-][n+]1cnc2[nH]cnc2c1NCc1ccccc1
2.86	Datawarrior	1	0	[O-][n+]1c[nH+]c(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc([NH2+]Cc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc(NCc2ccccc2)c2[nH+]c[nH]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
7.27	Datawarrior	0	-1	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
2.8599999	OCHEM	1	0	[O-][n+]1c[nH+]c(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc([NH2+]Cc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc(NCc2ccccc2)c2[nH+]c[nH]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
2.85999989509583	QSARToolbox	1	0	[O-][n+]1c[nH+]c(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc([NH2+]Cc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[nH]c21,[O-][n+]1cnc(NCc2ccccc2)c2[nH+]c[nH]c21	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21,O[n+]1cnc(NCc2ccccc2)c2nc[n-]c21	mol14849	[O-][n+]1cnc(NCc2ccccc2)c2nc[nH]c21
7.2	Datawarrior	1	0	Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(CCc3ccccc3)nc2c1	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	mol14851	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
7.1999998	OCHEM	1	0	Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(CCc3ccccc3)nc2c1	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	mol14851	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
7.19999980926514	QSARToolbox	1	0	Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(CCc3ccccc3)nc2c1	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	mol14851	Nc1ccc2[nH]c(CCc3ccccc3)nc2c1
4.64	Datawarrior	2	1	C[NH+](C)CCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCN1C=Nc2cccc3cccc1c23	mol14852	CN(C)CCN1C=Nc2cccc3cccc1c23
4.6399999	OCHEM	2	1	C[NH+](C)CCN1C=[NH+]c2cccc3cccc1c23	CN(C)CCN1C=[NH+]c2cccc3cccc1c23,C[NH+](C)CCN1C=Nc2cccc3cccc1c23	mol14852	CN(C)CCN1C=Nc2cccc3cccc1c23
6.76	Datawarrior	1	0	COc1ccc(-c2cn3cc[nH+]c3[nH]2)c(OC)c1	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1	mol14853	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1
6.7600002	OCHEM	1	0	COc1ccc(-c2cn3cc[nH+]c3[nH]2)c(OC)c1	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1	mol14853	COc1ccc(-c2cn3ccnc3[nH]2)c(OC)c1
2.95	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1	mol14854	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
2.95000004768372	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1	mol14854	O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
7.3	Datawarrior	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.3000002	OCHEM	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.30000019073486	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.5	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14855	Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
11.82	Datawarrior	0	-1	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1[O-]	mol14857	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O
11.8199996948242	QSARToolbox	0	-1	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1[O-]	mol14857	CC(C)(C)c1cc(/C=C/Cl)cc(C(C)(C)C)c1O
4.2	Datawarrior	0	-1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1,N#CC(C#N)=C(C#N)[NH2+]c1ccc(C(=O)[O-])cc1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)[O-])cc1	mol14859	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1
4.1999998	OCHEM	0	-1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1,N#CC(C#N)=C(C#N)[NH2+]c1ccc(C(=O)[O-])cc1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)[O-])cc1	mol14859	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1
4.19999980926514	QSARToolbox	0	-1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1,N#CC(C#N)=C(C#N)[NH2+]c1ccc(C(=O)[O-])cc1	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)[O-])cc1	mol14859	N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1
6.0	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
-0.78	Datawarrior	1	0	N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1,N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
-0.77999997	OCHEM	1	0	N#CC(C#N)=[NH+]Nc1ccc(OC(F)(F)F)cc1,N#CC(C#N)=N[NH2+]c1ccc(OC(F)(F)F)cc1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
6.2	OCHEM	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
5.8	AttenGpKa training set	0	-1	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1	N#CC(C#N)=N[N-]c1ccc(OC(F)(F)F)cc1	mol14860	N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1
9.82	Datawarrior	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.8199997	OCHEM	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.81999969482422	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol14861	CN(C)CCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.6	Datawarrior	1	0	C[NH+](C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14862	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.6000004	OCHEM	1	0	C[NH+](C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14862	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.60000038146973	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol14862	CN(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
1.08	Datawarrior	1	0	CCCC[NH+](CCCC)c1ccc([N+](=O)[O-])cc1	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1	mol14863	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1
1.08000004291534	QSARToolbox	1	0	CCCC[NH+](CCCC)c1ccc([N+](=O)[O-])cc1	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1	mol14863	CCCCN(CCCC)c1ccc([N+](=O)[O-])cc1
10.4	Datawarrior	-1	-2	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nccn1[C@H](C(=O)O)C(C)(C)[S-]	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
7.2	Datawarrior	0	-1	CC/C=C/Cc1nccn1[C@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)S	CC/C=C/Cc1nccn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nccn1[C@H](C(=O)O)C(C)(C)[S-]	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
2.0	Datawarrior	1	0	CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)O)C(C)(C)S	CC/C=C/Cc1nccn1[C@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]ccn1[C@H](C(=O)[O-])C(C)(C)S	mol14864	CC/C=C/Cc1nccn1C(C(=O)O)C(C)(C)S
9.75	Datawarrior	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
6.15	Datawarrior	0	-1	O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.15	Datawarrior	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.1500001	OCHEM	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C(O)[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O,O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O,O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
8.96	Datawarrior	1	0	CC[NH+](CC)CCC(=O)Nc1c(C)cccc1C	CCN(CC)CCC(=O)Nc1c(C)cccc1C	mol14866	CCN(CC)CCC(=O)Nc1c(C)cccc1C
8.83	OCHEM	1	0	CC[NH+](CC)CCC(=O)Nc1c(C)cccc1C	CCN(CC)CCC(=O)Nc1c(C)cccc1C	mol14866	CCN(CC)CCC(=O)Nc1c(C)cccc1C
8.11	Datawarrior	1	0	CC[NH+](CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	mol14867	CCN(CC)C(C)C(=O)Nc1c(C)cccc1C
7.93	OCHEM	1	0	CC[NH+](CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	mol14867	CCN(CC)C(C)C(=O)Nc1c(C)cccc1C
8.1099997	OCHEM	1	0	CC[NH+](CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	mol14867	CCN(CC)C(C)C(=O)Nc1c(C)cccc1C
8.12	Baltruschat ChEMBL	1	0	CC[NH+](CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)C(=O)Nc1c(C)cccc1C	mol14867	CCN(CC)C(C)C(=O)Nc1c(C)cccc1C
7.9	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C	mol14868	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
7.9000001	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C	mol14868	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(C)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C	mol14868	CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
3.55	Datawarrior	0	-1	O=C([O-])CNC(=O)C[NH2+]S(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
9.65	Datawarrior	-1	-2	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
3.35999989509583	QSARToolbox	0	-1	O=C([O-])CNC(=O)C[NH2+]S(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
3.44000005722046	QSARToolbox	0	-1	O=C([O-])CNC(=O)C[NH2+]S(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)C[N-]S(=O)(=O)c1ccccc1	mol14869	O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1
9.0	Datawarrior	0	-1	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1[O-]	mol14870	CC(=O)NCc1cc(C)cc(CNC(C)=O)c1O
8.4	Datawarrior	1	0	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
5.5	Datawarrior	2	1	C[C@H](O)C[NH+](CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
8.3999996	OCHEM	1	0	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
5.3	Datawarrior	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.27	OCHEM	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.3000002	OCHEM	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.19	OCHEM	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.2	Baltruschat ChEMBL	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.30000019073486	QSARToolbox	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
5.36	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol634	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
9.48	Datawarrior	1	0	CCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCNCc1ccc(C)cc1	mol14871	CCCCCCCCCNCc1ccc(C)cc1
9.4799995	OCHEM	1	0	CCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCNCc1ccc(C)cc1	mol14871	CCCCCCCCCNCc1ccc(C)cc1
9.2	Datawarrior	1	0	C[NH+](C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	mol14872	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C
9.1999998	OCHEM	1	0	C[NH+](C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	mol14872	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C
9.19999980926514	QSARToolbox	1	0	C[NH+](C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C	mol14872	CN(C)Cc1c(C(C)(C)C)cccc1C(C)(C)C
5.05	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1	mol14873	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
5.0500002	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1	mol14873	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
5.05000019073486	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OC(C)(C)C)cc1	mol14873	Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
2.84	Datawarrior	0	-1	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol14874	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
2.8399999	OCHEM	0	-1	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol14874	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
2.83999991416931	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CS(=O)(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol14874	CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
9.59	Datawarrior	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.6	OCHEM	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.7	OCHEM	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.51	OCHEM	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.5900002	OCHEM	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.53	OCHEM	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.59000015258789	QSARToolbox	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
9.62	AttenGpKa training set	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol96	C=CCc1ccccc1OCC(O)CNC(C)C
3.5	Datawarrior	0	-1	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F	O=S(=O)([N-]c1cccc(C(F)(F)F)c1)C(F)(F)F	mol14875	O=S(=O)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F
4.35	Datawarrior	0	-1	CCOC(=O)[C@]1(CCC(=O)O)CCC(=O)NC1=O	CCOC(=O)[C@]1(CCC(=O)[O-])CCC(=O)NC1=O	mol14876	CCOC(=O)C1(CCC(=O)O)CCC(=O)NC1=O
4.3499999	OCHEM	0	-1	CCOC(=O)[C@]1(CCC(=O)O)CCC(=O)NC1=O	CCOC(=O)[C@]1(CCC(=O)[O-])CCC(=O)NC1=O	mol14876	CCOC(=O)C1(CCC(=O)O)CCC(=O)NC1=O
4.26	Datawarrior	0	-1	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1O,CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1[O-]	mol14877	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O
7.24	Datawarrior	-1	-2	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1O,CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1[O-]	CC(C)(/C=C/C(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	mol14877	CC(C)(/C=C/C(=O)O)c1cc([N+](=O)[O-])ccc1O
10.4	Datawarrior	0	-1	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	C[C@@H]1N[C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	mol14878	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O
4.6	Datawarrior	1	0	C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)O)CC[C@@H]1O	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	mol14878	C[C@@H]1N[C@H](CCCCCCCC(=O)O)CC[C@@H]1O
9.84	Datawarrior	1	0	Cc1ccc(S(=O)(=O)NCCC(=[NH2+])N(C)C)cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
11.4	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=[N-])N(C)C)cc1,Cc1ccc(S(=O)(=O)[N-]CCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
9.8400002	OCHEM	1	0	Cc1ccc(S(=O)(=O)NCCC(=[NH2+])N(C)C)cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
9.84000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NCCC(=[NH2+])N(C)C)cc1,Cc1ccc(S(=O)(=O)[NH2+]CCC(=N)N(C)C)cc1	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1	mol14880	Cc1ccc(S(=O)(=O)NCCC(=N)N(C)C)cc1
8.05	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
8.0500002	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
7.94000005722046	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1	mol14881	CCN(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCN	mol3269	CCCCCCCCCCCCCCCCCN
8.1	Datawarrior	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
8.1000004	OCHEM	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
8.10000038146973	QSARToolbox	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CC(C)C	C=CC[C@](C)(CN(CC)CC)OC(=O)CC(C)C	mol14882	C=CCC(C)(CN(CC)CC)OC(=O)CC(C)C
10.6	Datawarrior	0	-1	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCCCCCNCCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
3.55	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]CCC(=O)O	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
10.6000003814697	QSARToolbox	0	-1	CCCCCCCCCCCCNCCC(=O)O,CCCCCCCCCCCC[NH2+]CCC(=O)[O-]	CCCCCCCCCCCCNCCC(=O)[O-]	mol14883	CCCCCCCCCCCCNCCC(=O)O
10.52	Datawarrior	0	-1	CN(C)CCCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCCCCCNC(=O)/C=N/[O-]	mol14884	CN(C)CCCCCCCCCNC(=O)/C=N/O
8.99	Datawarrior	1	0	C[NH+](C)CCCCCCCCCNC(=O)/C=N/O,CN(C)CCCCCCCCCNC(=O)/C=[NH+]/O	CN(C)CCCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCCNC(=O)/C=N/[O-]	mol14884	CN(C)CCCCCCCCCNC(=O)/C=N/O
5.3	Datawarrior	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
5.3000002	OCHEM	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
5.30000019073486	QSARToolbox	1	0	c1cnc2c(c1)c1c(c3ccc[nH+]c32)CCCC1	c1cnc2c(c1)c1c(c3cccnc32)CCCC1	mol14885	c1cnc2c(c1)c1c(c3cccnc32)CCCC1
5.66	Datawarrior	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3	mol14886	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3
5.6599998	OCHEM	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3	mol14886	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3
5.65999984741211	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3	mol14886	c1cnc2c(c1)ccc1c3c(cnc12)CCCC3
9.4	Datawarrior	1	0	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	mol14887	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
9.2	Datawarrior	1	0	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCC[NH+]1C3	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3	mol14888	O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@H]1CCCCN1C3
7.7	Datawarrior	1	0	O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@@H]23)[C@H]2CCCCN12	O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12	mol14890	O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12
7.7	Datawarrior	1	0	O=C1[C@H]2C[C@H](C[NH+]3CCCC[C@@H]23)C2=CCCCN12	O=C1[C@H]2C[C@H](CN3CCCC[C@@H]23)C2=CCCCN12	mol14891	O=C1[C@H]2C[C@H](CN3CCCC[C@@H]23)C2=CCCCN12
4.89	Datawarrior	1	0	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CC[NH+]12	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12	mol14892	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12
9.25	Datawarrior	1	0	O=C1C=C[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,O=C1C=CN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@H]34)[C@@H]2C1	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1	mol14893	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
4.67	Datawarrior	1	0	[NH3+]c1ccc2c(c1)-c1c(ccc3ccccc13)C2	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2	mol14894	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2
4.6700001	OCHEM	1	0	[NH3+]c1ccc2c(c1)-c1c(ccc3ccccc13)C2	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2	mol14894	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2
4.67000007629395	QSARToolbox	1	0	[NH3+]c1ccc2c(c1)-c1c(ccc3ccccc13)C2	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2	mol14894	Nc1ccc2c(c1)-c1c(ccc3ccccc13)C2
4.39	Datawarrior	1	0	c1ccc2[nH+]c3ccc4ccccc4c3cc2c1	c1ccc2nc3ccc4ccccc4c3cc2c1	mol5148	c1ccc2nc3ccc4ccccc4c3cc2c1
4.3899999	OCHEM	1	0	c1ccc2[nH+]c3ccc4ccccc4c3cc2c1	c1ccc2nc3ccc4ccccc4c3cc2c1	mol5148	c1ccc2nc3ccc4ccccc4c3cc2c1
4.7	OCHEM	1	0	c1ccc2[nH+]c3ccc4ccccc4c3cc2c1	c1ccc2nc3ccc4ccccc4c3cc2c1	mol5148	c1ccc2nc3ccc4ccccc4c3cc2c1
8.84	Datawarrior	1	0	O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2	O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2	mol14895	OC1(c2cc3ccccc3o2)CN2CCC1CC2
8.8400002	OCHEM	1	0	O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2	O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2	mol14895	OC1(c2cc3ccccc3o2)CN2CCC1CC2
8.84000015258789	QSARToolbox	1	0	O[C@]1(c2cc3ccccc3o2)C[NH+]2CCC1CC2	O[C@]1(c2cc3ccccc3o2)CN2CCC1CC2	mol14895	OC1(c2cc3ccccc3o2)CN2CCC1CC2
7.5	Datawarrior	1	0	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	Cc1c2ccncc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
5.3	Datawarrior	2	1	Cc1c2cc[nH+]cc2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
5.30000019073486	QSARToolbox	2	1	Cc1c2cc[nH+]cc2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccncc2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]cc2cc2c1[nH]c1ccncc12	mol14896	Cc1c2ccncc2cc2c1[nH]c1ccncc12
4.22	Datawarrior	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.27	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.2	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.3	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.03	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.6	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.2199998	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.5	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.21999979019165	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.04	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol34	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
11.21	Datawarrior	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
11.1999998092651	QSARToolbox	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
11.210000038147	QSARToolbox	0	-1	Cc1cccc(O[C@](O)(CBr)c2ccccc2)c1	Cc1cccc(O[C@]([O-])(CBr)c2ccccc2)c1	mol14897	Cc1cccc(OC(O)(CBr)c2ccccc2)c1
11.23	Datawarrior	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
11.1999998092651	QSARToolbox	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
11.2299995422363	QSARToolbox	0	-1	Cc1ccc(O[C@](O)(CBr)c2ccccc2)cc1	Cc1ccc(O[C@]([O-])(CBr)c2ccccc2)cc1	mol14898	Cc1ccc(OC(O)(CBr)c2ccccc2)cc1
4.7	Datawarrior	0	-1	O=C(O)C[C@@H](c1ccccc1)c1ccccc1Cl	O=C([O-])C[C@@H](c1ccccc1)c1ccccc1Cl	mol14899	O=C(O)CC(c1ccccc1)c1ccccc1Cl
4.6999998	OCHEM	0	-1	O=C(O)C[C@@H](c1ccccc1)c1ccccc1Cl	O=C([O-])C[C@@H](c1ccccc1)c1ccccc1Cl	mol14899	O=C(O)CC(c1ccccc1)c1ccccc1Cl
4.69999980926514	QSARToolbox	0	-1	O=C(O)C[C@@H](c1ccccc1)c1ccccc1Cl	O=C([O-])C[C@@H](c1ccccc1)c1ccccc1Cl	mol14899	O=C(O)CC(c1ccccc1)c1ccccc1Cl
5.13	Datawarrior	0	-1	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O	CC(C)CCC1=C([O-])C(=O)c2ccccc2C1=O	mol14900	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
5.1300001	OCHEM	0	-1	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O	CC(C)CCC1=C([O-])C(=O)c2ccccc2C1=O	mol14900	CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
2.78	Datawarrior	0	-1	O=C(O)C(=O)C(c1ccccc1)c1ccccc1	O=C([O-])C(=O)C(c1ccccc1)c1ccccc1	mol14901	O=C(O)C(=O)C(c1ccccc1)c1ccccc1
8.2	Datawarrior	1	0	NC(=Nc1ccccc1)Nc1nc(N)nc([NH3+])n1,NC(=Nc1ccccc1)Nc1nc(N)[nH+]c(N)n1,NC(=Nc1ccccc1)Nc1nc(N)nc(N)[nH+]1,NC(Nc1nc(N)nc(N)n1)=[NH+]c1ccccc1	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1	mol4275	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1
8.1999998	OCHEM	1	0	NC(=Nc1ccccc1)Nc1nc(N)nc([NH3+])n1,NC(=Nc1ccccc1)Nc1nc(N)[nH+]c(N)n1,NC(=Nc1ccccc1)Nc1nc(N)nc(N)[nH+]1,NC(Nc1nc(N)nc(N)n1)=[NH+]c1ccccc1	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1	mol4275	NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1
5.0	Datawarrior	0	-1	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
5.64	Datawarrior	-1	-2	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	C(CSCCc1nnn[n-]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
5.3200002	OCHEM	-1	-2	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	C(CSCCc1nnn[n-]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
5.6399998664856	QSARToolbox	-1	-2	C(CSCCc1nnn[nH]1)SCCc1nnn[n-]1	C(CSCCc1nnn[n-]1)SCCc1nnn[n-]1	mol14902	C(CSCCc1nnn[nH]1)SCCc1nnn[nH]1
4.79	Datawarrior	0	-1	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
5.37	Datawarrior	-1	-2	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	C(COCCc1nnn[n-]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
5.3699999	OCHEM	-1	-2	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	C(COCCc1nnn[n-]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
4.78999996185303	QSARToolbox	0	-1	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1	C(COCCc1nnn[nH]1)OCCc1nnn[n-]1	mol14903	C(COCCc1nnn[nH]1)OCCc1nnn[nH]1
8.99	Datawarrior	1	0	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
5.39	Datawarrior	2	1	CC(C)N/C=[NH+]/c1ccc(-c2cn(C)c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
8.9899998	OCHEM	1	0	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
5.3899998664856	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2cn(C)c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1,CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1	mol14904	CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1
10.41	Datawarrior	1	0	CC(C)/N=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1,CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]cn2)cc1	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1	mol14905	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1
5.25	Datawarrior	2	1	CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)/N=C/N(C)c1ccc(-c2c[nH]c[nH+]2)cc1,CC(C)/[NH+]=C/N(C)c1ccc(-c2c[nH]cn2)cc1	mol14905	CC(C)/N=C/N(C)c1ccc(-c2c[nH]cn2)cc1
8.72	Datawarrior	1	0	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1	mol14906	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1
5.52	Datawarrior	2	1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol14906	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1
5.51999998092651	QSARToolbox	2	1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N(C)/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N(C)/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol14906	CC(C)N(C)/C=N/c1ccc(-c2c[nH]cn2)cc1
8.83	Datawarrior	1	0	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
6.51	Datawarrior	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
8.8299999	OCHEM	1	0	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
6.51000022888184	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH+]cn2C)cc1	CC(C)N/C=[NH+]/c1ccc(-c2cncn2C)cc1,CC(C)N/C=N/c1ccc(-c2c[nH+]cn2C)cc1	mol14907	CC(C)N/C=N/c1ccc(-c2cncn2C)cc1
4.64	Datawarrior	1	0	S=C(/N=N/c1ccccc1)N[NH2+]c1ccccc1,S=C(/N=[NH+]/c1ccccc1)NNc1ccccc1	S=C(/N=N/c1ccccc1)NNc1ccccc1	mol14908	S=C(/N=N/c1ccccc1)NNc1ccccc1
4.5	AttenGpKa training set	1	0	S=C(/N=N/c1ccccc1)N[NH2+]c1ccccc1,S=C(/N=[NH+]/c1ccccc1)NNc1ccccc1	S=C(/N=N/c1ccccc1)NNc1ccccc1	mol14908	S=C(/N=N/c1ccccc1)NNc1ccccc1
8.1	Datawarrior	0	-1	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1	O=C1[N-]C(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1,O=C1[N-][C@@H](CSSC[C@@H]2NC(=O)NC2=O)C(=O)N1	mol14909	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1
8.10000038146973	QSARToolbox	0	-1	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1	O=C1[N-]C(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1,O=C1[N-][C@@H](CSSC[C@@H]2NC(=O)NC2=O)C(=O)N1	mol14909	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1
8.0	Datawarrior	0	-1	O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1	O=c1[n-]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1,O=c1[n-]c(=O)c(SSc2c[nH]c(=O)[nH]c2=O)c[nH]1	mol14910	O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
5.49	Datawarrior	0	-1	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
7.1	Datawarrior	-1	-2	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	Nc1ccnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
5.52	Datawarrior	0	-1	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])O,Nc1ccnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1cc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ccnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1ncn2CCOCP(=O)([O-])O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
1.11	Datawarrior	2	1	[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1ncn2CCOCP(=O)(O)O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
0.05	Datawarrior	2	1	[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1ncn2CCOCP(=O)(O)O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
0.0500000007450581	QSARToolbox	2	1	[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1ccnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1cc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1cc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ccnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1cc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1ccnc2c1ncn2CCOCP(=O)(O)O	mol14911	Nc1ccnc2c1ncn2CCOCP(=O)(O)O
7.87	Datawarrior	-1	-2	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
6.56	Datawarrior	0	-1	[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
1.23	Datawarrior	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
0.15	Datawarrior	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
7.8699999	OCHEM	-1	-2	Nc1[nH+]ccc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nccc2c1ncn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nccc2c1ncn2CCOCP(=O)([O-])[O-]	Nc1nccc2c1ncn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
0.150000005960464	QSARToolbox	2	1	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)(O)O	[NH3+]c1[nH+]ccc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]ccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nccc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nccc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1[nH+]ccc2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14912	Nc1nccc2c1ncn2CCOCP(=O)(O)O
3.66	Datawarrior	1	0	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1ccnc(/[NH+]=C/c2ccc([N+](=O)[O-])cc2)n1,Cc1cc[nH+]c(/N=C/c2ccc([N+](=O)[O-])cc2)n1	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)n1	mol14913	Cc1ccnc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
5.8	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc(Cl)nc2)cc1	mol14914	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1
5.8000002	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc(Cl)nc2)cc1	mol14914	Nc1ccc(S(=O)(=O)Nc2cnc(Cl)nc2)cc1
8.05	Datawarrior	2	1	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1	C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1	mol14915	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1
8.0500002	OCHEM	2	1	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1	C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1	mol14915	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1
8.05000019073486	QSARToolbox	2	1	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1	C[n+]1ccn(CCC[n+]2ccc(/C=N/[O-])cc2)c1	mol14915	C[n+]1ccn(CCC[n+]2ccc(/C=N/O)cc2)c1
3.2	Datawarrior	1	0	Nc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1,Nc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1,[NH3+]c1ccc(/C=N/NC(=O)c2ccncc2)cc1	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1	mol14916	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1
3.20000004768372	QSARToolbox	1	0	Nc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1,Nc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1,[NH3+]c1ccc(/C=N/NC(=O)c2ccncc2)cc1	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1	mol14916	Nc1ccc(/C=N/NC(=O)c2ccncc2)cc1
4.0	Datawarrior	1	0	Cc1ccc(NCC[NH2+]c2ccc(C)cc2)cc1	Cc1ccc(NCCNc2ccc(C)cc2)cc1	mol14917	Cc1ccc(NCCNc2ccc(C)cc2)cc1
2.7	Datawarrior	2	1	Cc1ccc([NH2+]CC[NH2+]c2ccc(C)cc2)cc1	Cc1ccc(NCC[NH2+]c2ccc(C)cc2)cc1	mol14917	Cc1ccc(NCCNc2ccc(C)cc2)cc1
3.3499999	OCHEM	2	1	Cc1ccc([NH2+]CC[NH2+]c2ccc(C)cc2)cc1	Cc1ccc(NCC[NH2+]c2ccc(C)cc2)cc1	mol14917	Cc1ccc(NCCNc2ccc(C)cc2)cc1
10.72	Datawarrior	0	-1	S=C(NC(=S)c1ccccc1)Nc1ccccc1	S=C([N-]C(=S)c1ccccc1)Nc1ccccc1,S=C([N-]c1ccccc1)NC(=S)c1ccccc1	mol14918	S=C(NC(=S)c1ccccc1)Nc1ccccc1
10.7200002670288	QSARToolbox	0	-1	S=C(NC(=S)c1ccccc1)Nc1ccccc1	S=C([N-]C(=S)c1ccccc1)Nc1ccccc1,S=C([N-]c1ccccc1)NC(=S)c1ccccc1	mol14918	S=C(NC(=S)c1ccccc1)Nc1ccccc1
11.18	Datawarrior	0	-1	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1	CN(C)c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14919	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1
11.1800003051758	QSARToolbox	0	-1	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1	CN(C)c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14919	CN(C)c1ccc(C(=S)Nc2ccccc2)cc1
3.34	Datawarrior	1	0	COc1cc2c(OC)[nH+]cnc2c(OC)c1OC,COc1cc2c(OC)nc[nH+]c2c(OC)c1OC	COc1cc2c(OC)ncnc2c(OC)c1OC	mol14920	COc1cc2c(OC)ncnc2c(OC)c1OC
3.3399999	OCHEM	1	0	COc1cc2c(OC)[nH+]cnc2c(OC)c1OC,COc1cc2c(OC)nc[nH+]c2c(OC)c1OC	COc1cc2c(OC)ncnc2c(OC)c1OC	mol14920	COc1cc2c(OC)ncnc2c(OC)c1OC
3.33999991416931	QSARToolbox	1	0	COc1cc2c(OC)[nH+]cnc2c(OC)c1OC,COc1cc2c(OC)nc[nH+]c2c(OC)c1OC	COc1cc2c(OC)ncnc2c(OC)c1OC	mol14920	COc1cc2c(OC)ncnc2c(OC)c1OC
5.89	Datawarrior	-1	-2	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)O,Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)[O-],Cc1[nH+]n(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	mol14921	Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)O
5.8899999	OCHEM	-1	-2	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)O,Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)[O-],Cc1[nH+]n(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	Cc1nn(-c2ccccc2)c(C(=O)[O-])c1C(=O)[O-]	mol14921	Cc1nn(-c2ccccc2)c(C(=O)O)c1C(=O)O
8.36	Datawarrior	1	0	[NH3+][C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol14922	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
8.35999965667725	QSARToolbox	1	0	[NH3+][C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol14922	N[C@H]1CCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
7.09	Datawarrior	0	-1	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
11.71	Datawarrior	-1	-2	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.0900002	OCHEM	0	-1	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.09000015258789	QSARToolbox	0	-1	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	C=CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11928	C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.25	Datawarrior	0	-1	C=CCC1([C@H]2C=CCCC2)C(=O)NC(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
12.16	Datawarrior	-1	-2	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
12.1599998474121	QSARToolbox	-1	-2	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)NC1=O	C=CCC1([C@H]2C=CCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol14924	C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O
7.65	Datawarrior	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=S)N(C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=S)N(C)C1=O	mol14925	CCC1(c2ccccc2)C(=O)NC(=S)N(C)C1=O
7.6500001	OCHEM	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=S)N(C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=S)N(C)C1=O	mol14925	CCC1(c2ccccc2)C(=O)NC(=S)N(C)C1=O
7.65000009536743	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=S)N(C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=S)N(C)C1=O	mol14925	CCC1(c2ccccc2)C(=O)NC(=S)N(C)C1=O
6.31	Datawarrior	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
6.3099999	OCHEM	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
6.2	Baltruschat ChEMBL	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
6.30999994277954	QSARToolbox	1	0	O=C(NCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1	mol14926	O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
6.78	Datawarrior	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
6.7800002	OCHEM	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
6.69999980926514	QSARToolbox	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
6.84000015258789	QSARToolbox	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
6.7	AttenGpKa training set	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	mol14927	N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
7.15	Datawarrior	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
7.1500001	OCHEM	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
7.17999982833862	QSARToolbox	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
7.18	AttenGpKa training set	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14928	N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1
9.81	Datawarrior	0	-1	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14929	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1
9.8100004	OCHEM	0	-1	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14929	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1
9.8100004196167	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=S)[N-]c2ccccc2)cc1	mol14929	O=[N+]([O-])c1ccc(C(=S)Nc2ccccc2)cc1
-0.9	Datawarrior	1	0	O=c1[nH+]c(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=c1nc(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14930	O=c1nc(O)c(Br)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
8.6	Datawarrior	0	-1	CCCCCCc1c(-c2ccccc2)n[nH]c1O,CCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCc1c(-c2ccccc2)n[n-]c1O	mol14931	CCCCCCc1c(-c2ccccc2)n[nH]c1O
8.6000004	OCHEM	0	-1	CCCCCCc1c(-c2ccccc2)n[nH]c1O,CCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1	CCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCc1c(-c2ccccc2)n[n-]c1O	mol14931	CCCCCCc1c(-c2ccccc2)n[nH]c1O
7.8	Datawarrior	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)c(C)c1	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1	mol14932	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1
7.8000002	OCHEM	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)c(C)c1	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1	mol14932	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1
7.80000019073486	QSARToolbox	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)c(C)c1	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1	mol14932	Cc1ccc(NC(=O)CN2CCCCC2)c(C)c1
8.19	Datawarrior	1	0	CC[NH+](CC)CC(=O)N[C@H]1CCc2ccccc21	CCN(CC)CC(=O)N[C@H]1CCc2ccccc21	mol14933	CCN(CC)CC(=O)NC1CCc2ccccc21
8.1899996	OCHEM	1	0	CC[NH+](CC)CC(=O)N[C@H]1CCc2ccccc21	CCN(CC)CC(=O)N[C@H]1CCc2ccccc21	mol14933	CCN(CC)CC(=O)NC1CCc2ccccc21
8.1899995803833	QSARToolbox	1	0	CC[NH+](CC)CC(=O)N[C@H]1CCc2ccccc21	CCN(CC)CC(=O)N[C@H]1CCc2ccccc21	mol14933	CCN(CC)CC(=O)NC1CCc2ccccc21
7.6	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1	Cc1cccc(C)c1NC(=O)CN1CCCCC1	mol14934	Cc1cccc(C)c1NC(=O)CN1CCCCC1
7.5999999	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1	Cc1cccc(C)c1NC(=O)CN1CCCCC1	mol14934	Cc1cccc(C)c1NC(=O)CN1CCCCC1
7.59999990463257	QSARToolbox	1	0	Cc1cccc(C)c1NC(=O)C[NH+]1CCCCC1	Cc1cccc(C)c1NC(=O)CN1CCCCC1	mol14934	Cc1cccc(C)c1NC(=O)CN1CCCCC1
4.3	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	mol14935	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
1.42999994754791	QSARToolbox	2	1	C[NH+](C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	mol14935	CN(C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
1.05	Datawarrior	2	1	C[NH+](C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1	mol14936	CN(C)c1ccc(/C=C/c2cc[n+](O)cc2)cc1
10.85	Datawarrior	0	-1	O=[N+]([O-])c1ccc(C(=NO)c2ccccc2)cc1	O=[N+]([O-])c1ccc(C(=N[O-])c2ccccc2)cc1	mol14938	O=[N+]([O-])c1ccc(C(=NO)c2ccccc2)cc1
7.69	Datawarrior	-1	-2	O=P([O-])(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO	O=P([O-])([O-])c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO	mol14940	O=P(O)(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO
4.84	Datawarrior	0	-1	O=P([O-])(O)c1cn2c([nH+]1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO	O=P([O-])(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO	mol14940	O=P(O)(O)c1cn2c(n1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CO
9.33	Datawarrior	-1	-2	C(CNCCc1nnn[nH]1)NCCc1nnn[n-]1	C(CNCCc1nnn[n-]1)NCCc1nnn[n-]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
3.11	Datawarrior	1	0	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
6.3	Datawarrior	2	1	C(CNCCc1[nH]nn[nH+]1)NCCc1nn[nH+][nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+][nH+][nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1n[nH+]n[nH]1,C(C[NH2+]CCc1[nH]nn[nH+]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1nn[nH+][nH]1,C(C[NH2+]CCc1nnn[nH]1)NCCc1[nH]nn[nH+]1,C(CNCCc1nn[nH+][nH]1)NCCc1n[nH+]n[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1n[nH+]n[nH]1,C(CNCCc1[nH]n[nH+][nH+]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1n[nH+]n[nH]1,C(C[NH2+]CCc1nnn[nH]1)[NH2+]CCc1nnn[nH]1,C(CNCCc1[nH][nH+]n[nH+]1)NCCc1nnn[nH]1,C(C[NH2+]CCc1nn[nH+][nH]1)NCCc1nnn[nH]1	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
4.09	Datawarrior	1	0	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
3.5999999	OCHEM	1	0	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
9.3299999	OCHEM	-1	-2	C(CNCCc1nnn[nH]1)NCCc1nnn[n-]1	C(CNCCc1nnn[n-]1)NCCc1nnn[n-]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
3.10999989509583	QSARToolbox	1	0	C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1	mol14941	C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1
4.68	Datawarrior	1	0	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.4	Datawarrior	1	0	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.40000009536743	QSARToolbox	1	0	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1,Nc1[nH+][nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/[NH+]=N/c1ccc(C(=O)[O-])cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.32	Datawarrior	2	1	CC(=O)c1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1	CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1	mol14943	CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2N)cc1
3.3199999332428	QSARToolbox	2	1	CC(=O)c1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,CC(=O)c1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1	CC(=O)c1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1	mol14943	CC(=O)c1ccc(/N=N/c2c(N)n[nH]c2N)cc1
4.59	Datawarrior	1	0	Cc1ccccc1/C=C/c1ccc([NH+](C)C)cc1	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1	mol2111	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1
4.67	Hunt	1	0	Cc1ccccc1/C=C/c1ccc([NH+](C)C)cc1	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1	mol2111	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1
4.59000015258789	QSARToolbox	1	0	Cc1ccccc1/C=C/c1ccc([NH+](C)C)cc1	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1	mol2111	Cc1ccccc1/C=C/c1ccc(N(C)C)cc1
9.51	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	mol14944	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
9.5100002	OCHEM	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	mol14944	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1
9.26	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	mol14945	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
9.2600002	OCHEM	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1	mol14945	S=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
7.62	Datawarrior	0	-1	SCCN(Cc1ccccc1)Cc1ccccc1,[S-]CC[NH+](Cc1ccccc1)Cc1ccccc1	[S-]CCN(Cc1ccccc1)Cc1ccccc1	mol14946	SCCN(Cc1ccccc1)Cc1ccccc1
7.6199999	OCHEM	0	-1	SCCN(Cc1ccccc1)Cc1ccccc1,[S-]CC[NH+](Cc1ccccc1)Cc1ccccc1	[S-]CCN(Cc1ccccc1)Cc1ccccc1	mol14946	SCCN(Cc1ccccc1)Cc1ccccc1
7.61999988555908	QSARToolbox	0	-1	SCCN(Cc1ccccc1)Cc1ccccc1,[S-]CC[NH+](Cc1ccccc1)Cc1ccccc1	[S-]CCN(Cc1ccccc1)Cc1ccccc1	mol14946	SCCN(Cc1ccccc1)Cc1ccccc1
10.18	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Cl)c(Cl)c2)cc1	mol14947	Cc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1
7.5	Datawarrior	1	0	O=C(CCCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCCN1CCOCC1)c1ccccc1	mol14948	O=C(CCCCN1CCOCC1)c1ccccc1
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccccc1	O=C([CH-]C(=O)c1ccccc1)Nc1ccccc1,O=C(CC(=O)c1ccccc1)[N-]c1ccccc1	mol12032	O=C(CC(=O)c1ccccc1)Nc1ccccc1
3.2	Datawarrior	1	0	Cc1ccc([NH+]2CCCC(=O)[C@H](O)CCC2)cc1	Cc1ccc(N2CCCC(=O)[C@H](O)CCC2)cc1	mol14949	Cc1ccc(N2CCCC(=O)C(O)CCC2)cc1
8.97	Datawarrior	1	0	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1	mol14950	C[C@@H]1C[C@H](OC(=O)c2ccccc2)CC(C)(C)N1
8.67	Datawarrior	1	0	CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol14951	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.6700001	OCHEM	1	0	CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol14951	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.67000007629395	QSARToolbox	1	0	CCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol14951	CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.6	Datawarrior	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.59	Organic Oxygen Acids and Nitrogen Bases	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.7	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.6000004	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
10.5	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.58	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.64	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
8.60000038146973	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](C)CC1	CCOC(=O)C1(c2ccccc2)CCN(C)CC1	mol128	CCOC(=O)C1(c2ccccc2)CCN(C)CC1
10.71	Datawarrior	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(Br)cc1	mol14952	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1
10.710000038147	QSARToolbox	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(Br)cc1	mol14952	O=S(=O)(NCc1ccccc1)c1ccc(Br)cc1
8.17	Datawarrior	1	0	COc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol14953	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
8.1700001	OCHEM	1	0	COc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol14953	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
8.17000007629395	QSARToolbox	1	0	COc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol14953	COc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
7.81	Datawarrior	1	0	COc1cccc(C[NH+]2CC(O[Si](C)(C)C)C2)c1	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1	mol14954	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1
7.8099999	OCHEM	1	0	COc1cccc(C[NH+]2CC(O[Si](C)(C)C)C2)c1	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1	mol14954	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1
7.80999994277954	QSARToolbox	1	0	COc1cccc(C[NH+]2CC(O[Si](C)(C)C)C2)c1	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1	mol14954	COc1cccc(CN2CC(O[Si](C)(C)C)C2)c1
6.1	Datawarrior	1	0	OC[C@@H]1O[C@H](C[NH+]2CCOCC2)[C@@H](O)[C@H](O)[C@@H]1O	OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@H](O)[C@@H]1O	mol14955	OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@H](O)[C@@H]1O
8.5	Datawarrior	1	0	CCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	CCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	mol14956	CCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
11.26	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	COc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol14957	COc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.99	Datawarrior	0	-1	COc1ccc(NC(=S)c2cccc(Br)c2)cc1	COc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol14958	COc1ccc(NC(=S)c2cccc(Br)c2)cc1
10.93	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(Cl)cc2)cc1	mol14959	COc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1
10.95	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Br)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(Br)cc2)cc1	mol14960	COc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
11.81	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(C)cc2)cc1	COc1ccc(C(=S)[N-]c2ccc(C)cc2)cc1	mol14961	COc1ccc(C(=S)Nc2ccc(C)cc2)cc1
4.51	Datawarrior	1	0	[OH+]=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1	O=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1	mol14962	O=C(/C=C(/[70SH])c1ccccc1)Nc1ccccc1
3.2	Datawarrior	0	-1	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)O	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)[O-]	mol14963	CC(=O)N1C[C@@]2(C(C)C)OC(=O)C[C@H]2[C@@H]1C(=O)O
6.0	Datawarrior	0	-1	O=C(NOC(=O)c1ccccc1)c1ccccc1	O=C([N-]OC(=O)c1ccccc1)c1ccccc1	mol14964	O=C(NOC(=O)c1ccccc1)c1ccccc1
3.88	Datawarrior	1	0	CCOC(=O)c1c[nH+]c2ccccc2c1OCC	CCOC(=O)c1cnc2ccccc2c1OCC	mol14965	CCOC(=O)c1cnc2ccccc2c1OCC
3.8800001	OCHEM	1	0	CCOC(=O)c1c[nH+]c2ccccc2c1OCC	CCOC(=O)c1cnc2ccccc2c1OCC	mol14965	CCOC(=O)c1cnc2ccccc2c1OCC
3.88000011444092	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c2ccccc2c1OCC	CCOC(=O)c1cnc2ccccc2c1OCC	mol14965	CCOC(=O)c1cnc2ccccc2c1OCC
7.1	Datawarrior	1	0	COc1cccc(C(=O)CC[NH+]2CCOCC2)c1	COc1cccc(C(=O)CCN2CCOCC2)c1	mol14966	COc1cccc(C(=O)CCN2CCOCC2)c1
7.0999999	OCHEM	1	0	COc1cccc(C(=O)CC[NH+]2CCOCC2)c1	COc1cccc(C(=O)CCN2CCOCC2)c1	mol14966	COc1cccc(C(=O)CCN2CCOCC2)c1
7.09999990463257	QSARToolbox	1	0	COc1cccc(C(=O)CC[NH+]2CCOCC2)c1	COc1cccc(C(=O)CCN2CCOCC2)c1	mol14966	COc1cccc(C(=O)CCN2CCOCC2)c1
7.95	Datawarrior	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
7.9499998	OCHEM	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
7.92999982833862	QSARToolbox	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
7.93	AttenGpKa training set	0	-1	COc1cccc(NS(=O)(=O)c2ccccc2)c1	COc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol14967	COc1cccc(NS(=O)(=O)c2ccccc2)c1
8.9	Datawarrior	-1	-2	OCCN(CCc1nnn[n-]1)CCc1nnn[nH]1	OCCN(CCc1nnn[n-]1)CCc1nnn[n-]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
4.23	Datawarrior	1	0	OCCN(CCc1nnn[nH]1)CCc1[nH]nn[nH+]1,OCCN(CCc1nnn[nH]1)CCc1nn[nH+][nH]1,OCCN(CCc1nnn[nH]1)CCc1n[nH+]n[nH]1,OCC[NH+](CCc1nnn[nH]1)CCc1nnn[nH]1	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
8.8999996	OCHEM	-1	-2	OCCN(CCc1nnn[n-]1)CCc1nnn[nH]1	OCCN(CCc1nnn[n-]1)CCc1nnn[n-]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
4.23000001907349	QSARToolbox	1	0	OCCN(CCc1nnn[nH]1)CCc1[nH]nn[nH+]1,OCCN(CCc1nnn[nH]1)CCc1nn[nH+][nH]1,OCCN(CCc1nnn[nH]1)CCc1n[nH+]n[nH]1,OCC[NH+](CCc1nnn[nH]1)CCc1nnn[nH]1	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1	mol14968	OCCN(CCc1nnn[nH]1)CCc1nnn[nH]1
4.6	Datawarrior	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
4.5999999	OCHEM	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
4.59999990463257	QSARToolbox	1	0	CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12,CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12,CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12,CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12	CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12	mol14969	CCCCC(CC)CNc1ncnc2[nH]ncc12
7.0	Datawarrior	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.18	Datawarrior	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
1.22	Datawarrior	1	0	[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
-0.35	Datawarrior	2	1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.1799998	OCHEM	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
1.3	Baltruschat ChEMBL	1	0	[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
6.90000009536743	QSARToolbox	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.15999984741211	QSARToolbox	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
7.46	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
4.13	AttenGpKa training set	0	-1	Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-]	Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOCP(=O)([O-])O	mol14970	Nc1ncnc2c1ncn2CCOCP(=O)(O)O
9.67	Datawarrior	1	0	Cc1ccccc1NC(=[NH2+])Nc1ccccc1C	Cc1ccccc1NC(=N)Nc1ccccc1C	mol14971	Cc1ccccc1NC(=N)Nc1ccccc1C
9.6700001	OCHEM	1	0	Cc1ccccc1NC(=[NH2+])Nc1ccccc1C	Cc1ccccc1NC(=N)Nc1ccccc1C	mol14971	Cc1ccccc1NC(=N)Nc1ccccc1C
6.1	Datawarrior	1	0	CCCCNc1n[nH+]c(-c2ccccc2)cc1C,CCCCNc1[nH+]nc(-c2ccccc2)cc1C,CCCC[NH2+]c1nnc(-c2ccccc2)cc1C	CCCCNc1nnc(-c2ccccc2)cc1C	mol14972	CCCCNc1nnc(-c2ccccc2)cc1C
6.0999999	OCHEM	1	0	CCCCNc1n[nH+]c(-c2ccccc2)cc1C,CCCCNc1[nH+]nc(-c2ccccc2)cc1C,CCCC[NH2+]c1nnc(-c2ccccc2)cc1C	CCCCNc1nnc(-c2ccccc2)cc1C	mol14972	CCCCNc1nnc(-c2ccccc2)cc1C
6.09999990463257	QSARToolbox	1	0	CCCCNc1n[nH+]c(-c2ccccc2)cc1C,CCCCNc1[nH+]nc(-c2ccccc2)cc1C,CCCC[NH2+]c1nnc(-c2ccccc2)cc1C	CCCCNc1nnc(-c2ccccc2)cc1C	mol14972	CCCCNc1nnc(-c2ccccc2)cc1C
2.33	Datawarrior	2	1	Cc1cccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)c1	Cc1cccc(/N=N/c2ccc([NH+](C)C)cc2)c1,Cc1cccc(/N=[NH+]/c2ccc(N(C)C)cc2)c1	mol14973	Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1
9.23	Datawarrior	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
9.2299995	OCHEM	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
9.22999954223633	QSARToolbox	1	0	C[C@@H](CN1CCCC(C)(C)C1)Nc1cccc[nH+]1,C[C@@H](CN1CCCC(C)(C)C1)[NH2+]c1ccccn1,C[C@@H](C[NH+]1CCCC(C)(C)C1)Nc1ccccn1	C[C@@H](CN1CCCC(C)(C)C1)Nc1ccccn1	mol14974	CC(CN1CCCC(C)(C)C1)Nc1ccccn1
4.04	Datawarrior	1	0	CNc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C,C[NH2+]c1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C	CNc1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C	mol14975	CNc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C
0.18	Datawarrior	1	0	CC(=[OH+])Nc1c(C)n(C)n(-c2ccccc2)c1=O,CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=[OH+]	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	mol14976	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
0.18000001	OCHEM	1	0	CC(=[OH+])Nc1c(C)n(C)n(-c2ccccc2)c1=O,CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=[OH+]	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	mol14976	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
0.180000007152557	QSARToolbox	1	0	CC(=[OH+])Nc1c(C)n(C)n(-c2ccccc2)c1=O,CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=[OH+]	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	mol14976	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
3.33	Datawarrior	1	0	O=C(N/[NH+]=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1cc[nH+]cc1,O=C(N/[NH+]=C/c1ccccc1O)c1ccncc1	O=C(N/N=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1ccncc1,O=C(N/[NH+]=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
8.31	Datawarrior	0	-1	O=C(N/N=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1ccncc1,O=C(N/[NH+]=C/c1ccccc1[O-])c1ccncc1	O=C([N-]/N=C/c1ccccc1O)c1ccncc1,O=C(N/N=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
11.26	Datawarrior	-1	-2	O=C([N-]/N=C/c1ccccc1O)c1ccncc1,O=C(N/N=C/c1ccccc1[O-])c1ccncc1	O=C([N-]/N=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
3.32999992370605	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1cc[nH+]cc1,O=C(N/[NH+]=C/c1ccccc1O)c1ccncc1	O=C(N/N=C/c1ccccc1[O-])c1cc[nH+]cc1,O=C(N/N=C/c1ccccc1O)c1ccncc1,O=C(N/[NH+]=C/c1ccccc1[O-])c1ccncc1	mol14977	O=C(N/N=C/c1ccccc1O)c1ccncc1
7.18	Datawarrior	1	0	CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CCCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14978	CCCCNc1ccnc2cccc([N+](=O)[O-])c12
7.1799998	OCHEM	1	0	CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CCCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14978	CCCCNc1ccnc2cccc([N+](=O)[O-])c12
7.17999982833862	QSARToolbox	1	0	CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CCCCNc1ccnc2cccc([N+](=O)[O-])c12	mol14978	CCCCNc1ccnc2cccc([N+](=O)[O-])c12
5.37	Datawarrior	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1	mol14979	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1
5.3699999	OCHEM	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1	mol14979	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1
5.36999988555908	QSARToolbox	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1	Cc1ccnc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1	mol14979	Cc1ccnc(NS(=O)(=O)c2ccc(Cl)cc2)n1
9.3	Datawarrior	0	-1	CCO[P@](=O)(Nc1nccs1)c1ccc(N)cc1	CCO[P@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol14980	CCOP(=O)(Nc1nccs1)c1ccc(N)cc1
9.3000002	OCHEM	0	-1	CCO[P@](=O)(Nc1nccs1)c1ccc(N)cc1	CCO[P@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol14980	CCOP(=O)(Nc1nccs1)c1ccc(N)cc1
6.63	Datawarrior	0	-1	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1	CNc1ccc(S(=O)(=O)[N-]c2nc(C)cs2)cc1	mol14981	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1
6.6300001	OCHEM	0	-1	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1	CNc1ccc(S(=O)(=O)[N-]c2nc(C)cs2)cc1	mol14981	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1
6.63000011444092	QSARToolbox	0	-1	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1	CNc1ccc(S(=O)(=O)[N-]c2nc(C)cs2)cc1	mol14981	CNc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1
6.97	Datawarrior	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)sc1C	mol14982	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C
6.9699998	OCHEM	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)sc1C	mol14982	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C
6.96999979019165	QSARToolbox	0	-1	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C	Cc1nc([N-]S(=O)(=O)c2ccc(N)cc2)sc1C	mol14982	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)sc1C
10.5	Datawarrior	-1	-2	O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],O=c1nc(NO)ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1[O-],O=c1nc(NO)ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1[O-],O=c1nc([N-]O)ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O,O=c1nc(NO)ccn1[C@H]1O[C@@H](C[O-])[C@H]([O-])[C@@H]1O,O=c1nc(N[O-])ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O,O=c1nc([N-]O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],O=c1nc(N[O-])ccn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O,O=c1nc([N-][O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,O=c1nc([N-]O)ccn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O	mol14983	O=c1nc(NO)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.9	Datawarrior	1	0	[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
5.9	Datawarrior	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.26	Datawarrior	1	0	[O-]Nc1cc[n+]([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)[nH+]1,OC[C@@H]1O[C@H]([n+]2ccc(NO)nc2O)[C@@H](O)[C@H]1O,[O-]c1nc([NH2+]O)cc[n+]1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	[O-]c1nc(NO)cc[n+]1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[O-]Nc1cc[n+]([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(O)n1	mol14985	OC[C@@H]1O[C@H]([n+]2ccc(NO)nc2O)[C@@H](O)[C@H]1O
3.55	Datawarrior	1	0	Nc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO,[NH3+]c1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	Nc1nc([O-])[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	mol14986	Nc1nc(O)[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO
7.06	Datawarrior	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCCO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCCO)c12	O=[N+]([O-])c1cccc2nccc(NCCCO)c12	mol14987	O=[N+]([O-])c1cccc2nccc(NCCCO)c12
7.0599999	OCHEM	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCCO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCCO)c12	O=[N+]([O-])c1cccc2nccc(NCCCO)c12	mol14987	O=[N+]([O-])c1cccc2nccc(NCCCO)c12
7.05999994277954	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCCO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCCO)c12	O=[N+]([O-])c1cccc2nccc(NCCCO)c12	mol14987	O=[N+]([O-])c1cccc2nccc(NCCCO)c12
5.59	Datawarrior	0	-1	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)c[nH+]1)c1ccc([O-])cc1,O=S(=O)([NH2+]c1ncc(Cl)cn1)c1ccc([O-])cc1	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)cn1)c1ccc([O-])cc1	mol14988	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1
8.84	Datawarrior	-1	-2	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)cn1)c1ccc([O-])cc1	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc([O-])cc1	mol14988	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1
5.5900002	OCHEM	0	-1	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)c[nH+]1)c1ccc([O-])cc1,O=S(=O)([NH2+]c1ncc(Cl)cn1)c1ccc([O-])cc1	O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1,O=S(=O)(Nc1ncc(Cl)cn1)c1ccc([O-])cc1	mol14988	O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1
7.5	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([O-])c[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([O-])cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(O)cn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc([O-])cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(O)cn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([O-])cn2)cc1	mol14989	Nc1ccc(S(=O)(=O)Nc2ccc(O)cn2)cc1
7.6	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2[nH+]cccc2[O-])cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccc2[O-])cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccc2O)cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	mol14990	Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1
7.5999999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2[nH+]cccc2[O-])cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccc2[O-])cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccc2O)cc1,Nc1ccc(S(=O)(=O)Nc2ncccc2[O-])cc1	mol14990	Nc1ccc(S(=O)(=O)Nc2ncccc2O)cc1
4.16	Datawarrior	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.62	OCHEM	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.1599998	OCHEM	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
5.0	Baltruschat ChEMBL	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.8899998664856	QSARToolbox	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
4.15999984741211	QSARToolbox	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
1.8	AttenGpKa training set	1	0	Cc1noc(NS(=O)(=O)c2ccc([NH3+])cc2)c1C,Cc1[nH+]oc(NS(=O)(=O)c2ccc(N)cc2)c1C,Cc1noc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
5.333333333	AttenGpKa training set	0	-1	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C	mol14991	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
5.2	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1,Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2O)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2[O-])cc1	mol14992	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1
5.1999998	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1,Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2O)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc[n+]2[O-])cc1	mol14992	Nc1ccc(S(=O)(=O)Nc2cccc[n+]2[O-])cc1
7.4	Datawarrior	2	1	C[NH+](C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14994	CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.4000001	OCHEM	2	1	C[NH+](C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14994	CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.40000009536743	QSARToolbox	2	1	C[NH+](C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol14994	CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.7	Datawarrior	1	0	CC(C)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21,CC(C)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	mol14995	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21
6.6999998	OCHEM	1	0	CC(C)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21,CC(C)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	mol14995	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21
6.69999980926514	QSARToolbox	1	0	CC(C)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21,CC(C)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21	mol14995	CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21
6.67	Datawarrior	1	0	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14996	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.5	Datawarrior	2	1	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol14996	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.6700001	OCHEM	1	0	CCOC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCOC(=O)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol14996	CCOC(=O)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
9.2	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1	mol14997	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1
4.43	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1-c1ccccc1	mol14997	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1-c1ccccc1
7.05	Datawarrior	0	-1	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1ncc([n-]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
7.0500002	OCHEM	0	-1	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1ncc([n-]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
7.05000019073486	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C([O-])c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	O=C([O-])c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1ncc([n-]1)COCCOC2	mol14998	O=C(O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
7.5	Datawarrior	0	-1	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol14999	CCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.17	Datawarrior	1	0	CCCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1326	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.1700001	OCHEM	1	0	CCCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1326	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.17000007629395	QSARToolbox	1	0	CCCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1326	CCCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
9.95	Datawarrior	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol15000	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C
5.72	Datawarrior	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
5.7199998	OCHEM	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
5.71999979019165	QSARToolbox	1	0	NC(=O)c1c2cccc1COCCOCc1[nH]c(c[nH+]1)COCCOC2	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2	mol15001	NC(=O)c1c2cccc1COCCOCc1ncc([nH]1)COCCOC2
3.9	Datawarrior	0	-1	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
9.7	Datawarrior	-2	-3	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O,CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O,CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)O)C1=O	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
3.9000001	OCHEM	0	-1	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
4.22	Datawarrior	0	-1	CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]	mol15003	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
4.2199998	OCHEM	0	-1	CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]	mol15003	CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
7.57	Datawarrior	1	0	CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@@H]32	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@@H]32	mol15004	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@@H]32
10.69	Datawarrior	1	0	COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O	COC(=O)[C@H]1[C@@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O	mol15005	COC(=O)[C@H]1[C@@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O
12.68	Datawarrior	-1	-2	S=C(/N=N/c1ccc2ccccc2c1)[N-]Nc1ccc2ccccc2c1	""	mol15006	S=C(/N=N/c1ccc2ccccc2c1)NNc1ccc2ccccc2c1
8.88	Datawarrior	1	0	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15008	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.88000011444092	QSARToolbox	1	0	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15008	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
9.31	Datawarrior	1	0	COc1ccc2c(c1OC(C)=O)[C@]13CC[NH+](C)[C@H](C2)[C@@H]1CC[C@H](OC)C3	COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3	mol15011	COc1ccc2c(c1OC(C)=O)[C@]13CCN(C)[C@H](C2)[C@@H]1CC[C@H](OC)C3
9.7	Datawarrior	1	0	C[C@H](CCC[NH3+])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol15012	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.69999980926514	QSARToolbox	1	0	C[C@H](CCC[NH3+])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol15012	C[C@H](CCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.0	Datawarrior	0	-1	COc1ccc2c(c1[O-])C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3,COc1ccc2c(c1O)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	COc1ccc2c(c1[O-])CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	mol15013	COc1ccc2c(c1O)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
9.13	Datawarrior	0	-1	C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	mol15014	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1
6.73	Datawarrior	1	0	CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,C[NH+]1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1	C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	mol15014	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1
9.1300001	OCHEM	0	-1	C[NH+]1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1,CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1,CN1CCC(n2[nH+]c(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2[O-])CC1	mol15014	CN1CCC(n2nc(-c3ccccc3)c(Cc3ccccc3)c2O)CC1
10.85	Datawarrior	-3	-4	O=C(O)[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
11.9	Datawarrior	-3	-4	O=C(O)[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
8.76	Datawarrior	-1	-2	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
6.36	Datawarrior	0	-1	O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
6.3600001335144	QSARToolbox	0	-1	O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@@H]([NH2+]CCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	mol15015	O=C(O)[C@@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
10.87	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
12.05	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
8.79	Datawarrior	-1	-2	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
6.33	Datawarrior	0	-1	O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	mol15016	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O
11.68	Datawarrior	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
6.32	Datawarrior	0	-1	O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
8.7600002	OCHEM	-1	-2	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
12.05	OCHEM	-3	-4	O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
6.32000017166138	QSARToolbox	0	-1	O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C(O)[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-]	O=C([O-])[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@H](NCC[NH2+][C@@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C([O-])[C@H](NCC[NH2+][C@@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@H](NCCN[C@@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@H]([NH2+]CC[NH2+][C@@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-]	mol15017	O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
9.69	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
5.79	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
9.6899996	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
5.78999996185303	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1	mol15018	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1
10.6	Datawarrior	0	-1	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN)c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.38	Datawarrior	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.3800001	OCHEM	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.38000011444092	QSARToolbox	1	0	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15019	CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.4	Datawarrior	0	-1	CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1	CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)[O-])[C@@H]2CC1	mol15020	CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)[C@@H]2CC1
3.65	Datawarrior	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	mol15021	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCC1
3.6500001	OCHEM	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	mol15021	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCC1
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCC1	mol15021	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCC1
8.79	Datawarrior	1	0	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
2.2	Datawarrior	2	1	CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
2.20000004768372	QSARToolbox	2	1	CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CC[NH+](CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1,CCN(CC)Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,CC[NH+](CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15022	CCN(CC)Cc1cn2nc(-c3ccccc3)cc(C)c2n1
6.55	Datawarrior	0	-1	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3nc([NH+](C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3[nH+]c(N(C)C)n2c1=O	CCCc1c([O-])n2c3cc(C)ccc3nc(N(C)C)n2c1=O	mol15023	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O
6.5500002	OCHEM	0	-1	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3nc([NH+](C)C)n2c1=O,CCCc1c([O-])n2c3cc(C)ccc3[nH+]c(N(C)C)n2c1=O	CCCc1c([O-])n2c3cc(C)ccc3nc(N(C)C)n2c1=O	mol15023	CCCc1c(O)n2c3cc(C)ccc3nc(N(C)C)n2c1=O
5.36	Datawarrior	1	0	C[NH2+]c1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1[nH+]ccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)[nH+]c12	CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12	mol15024	CNc1nccn2cc(-c3ccc([S+](C)[O-])cc3OC)nc12
5.3600001	OCHEM	1	0	C[NH2+]c1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1[nH+]ccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)[nH+]c12	CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12	mol15024	CNc1nccn2cc(-c3ccc([S+](C)[O-])cc3OC)nc12
5.3600001335144	QSARToolbox	1	0	C[NH2+]c1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1[nH+]ccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12,CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)[nH+]c12	CNc1nccn2cc(-c3ccc([S@@+](C)[O-])cc3OC)nc12	mol15024	CNc1nccn2cc(-c3ccc([S+](C)[O-])cc3OC)nc12
7.05	Datawarrior	1	0	Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15025	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.0	Datawarrior	2	1	Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	mol15025	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.0500002	OCHEM	1	0	Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15025	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
10.2	Datawarrior	1	0	Cn1nc(-c2ccccc2)ccc1=NCC[NH+]1CCOCC1,Cn1nc(-c2ccccc2)ccc1=[NH+]CCN1CCOCC1,Cn1[nH+]c(-c2ccccc2)ccc1=NCCN1CCOCC1	Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1	mol15026	Cn1nc(-c2ccccc2)ccc1=NCCN1CCOCC1
9.7	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n(CCN2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CC[NH+]2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=[NH2+]	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N	mol15027	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N
9.6999998	OCHEM	1	0	Cc1cc(-c2ccccc2)[nH+]n(CCN2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CC[NH+]2CCOCC2)c1=N,Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=[NH2+]	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N	mol15027	Cc1cc(-c2ccccc2)nn(CCN2CCOCC2)c1=N
5.31	Datawarrior	2	1	C[n+]1nc(-c2ccccc2)ccc1[NH2+]CCN1CCOCC1,C[n+]1nc(-c2ccccc2)ccc1NCC[NH+]1CCOCC1,C[n+]1[nH+]c(-c2ccccc2)ccc1NCCN1CCOCC1	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1	mol15028	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1
5.3099999	OCHEM	2	1	C[n+]1nc(-c2ccccc2)ccc1[NH2+]CCN1CCOCC1,C[n+]1nc(-c2ccccc2)ccc1NCC[NH+]1CCOCC1,C[n+]1[nH+]c(-c2ccccc2)ccc1NCCN1CCOCC1	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1	mol15028	C[n+]1nc(-c2ccccc2)ccc1NCCN1CCOCC1
4.84	Datawarrior	2	1	Cc1cc(-c2ccccc2)n[n+](CC[NH+]2CCOCC2)c1N,Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1[NH3+],Cc1cc(-c2ccccc2)[nH+][n+](CCN2CCOCC2)c1N	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N	mol15029	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N
4.8400002	OCHEM	2	1	Cc1cc(-c2ccccc2)n[n+](CC[NH+]2CCOCC2)c1N,Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1[NH3+],Cc1cc(-c2ccccc2)[nH+][n+](CCN2CCOCC2)c1N	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N	mol15029	Cc1cc(-c2ccccc2)n[n+](CCN2CCOCC2)c1N
6.64	Datawarrior	1	0	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.54	Datawarrior	2	1	Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.6399999	OCHEM	1	0	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.53999996185303	QSARToolbox	2	1	Clc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1	Clc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,Clc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,Clc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,Clc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15030	Clc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.17	Datawarrior	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
4.1700001	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
4.17000007629395	QSARToolbox	1	0	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1,COc1cc([NH2+]S(C)(=O)=O)ccc1-c1cn2cccnc2n1,COc1cc(NS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15031	COc1cc(NS(C)(=O)=O)ccc1-c1cn2cccnc2n1
9.5	Datawarrior	0	-1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	Nc1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
6.86	Datawarrior	0	-1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	Nc1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
5.05	Datawarrior	1	0	[NH3+]c1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1	Nc1ccc(-c2ccc(/[NH+]=C/c3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc(/N=C/c3ccc([O-])cc3)cc2)cc1	mol15032	Nc1ccc(-c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1
11.07	Datawarrior	0	-1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
7.68	Datawarrior	0	-1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
4.75	Datawarrior	1	0	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3O)cc2)cc1	[NH3+]c1ccc(-c2ccc(/N=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/[NH+]=C\c3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(/N=C\c3ccccc3O)cc2)cc1	mol15033	Nc1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1
7.2	Datawarrior	0	-1	CCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15034	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.1999998	OCHEM	0	-1	CCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15034	CCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.98	Datawarrior	1	0	CC[NH+](CC)CC(=O)NC1c2ccccc2-c2ccccc21	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21	mol15035	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21
7.98000001907349	QSARToolbox	1	0	CC[NH+](CC)CC(=O)NC1c2ccccc2-c2ccccc21	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21	mol15035	CCN(CC)CC(=O)NC1c2ccccc2-c2ccccc21
9.5	Datawarrior	1	0	CCOc1ccc2[nH+]c(/C=C/c3ccccc3)cc(N)c2c1,CCOc1ccc2nc(/C=C/c3ccccc3)cc([NH3+])c2c1	CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1	mol15036	CCOc1ccc2nc(/C=C/c3ccccc3)cc(N)c2c1
4.63	Datawarrior	1	0	Cc1cc2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C	Cc1cc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C	mol15037	Cc1cc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C
7.44	Datawarrior	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
7.4400001	OCHEM	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
7.44000005722046	QSARToolbox	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
6.52	AttenGpKa training set	1	0	c1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1	mol15038	c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
7.52	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
7.51999998092651	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
7.90999984741211	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCCC1	mol15039	CC(C=C(c1cccs1)c1cccs1)N1CCCCCCC1
8.63	Datawarrior	1	0	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)[NH+]2C	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C	mol15040	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)c1ccccc1)N2C
8.03	Datawarrior	1	0	c1ccc(C(OCC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	mol15041	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
8.0299997	OCHEM	1	0	c1ccc(C(OCC[NH+]2CCCCC2)c2ccccc2)cc1	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1	mol15041	c1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
-2.61	Datawarrior	3	2	CN(C)c1ccc(/C=C/c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
3.47	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2nn[nH+]n2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2n[nH+]nn2-c2ccccc2)cc1,CN(C)c1ccc(/C=C/c2[nH+]nnn2-c2ccccc2)cc1,C[NH+](C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1	mol15043	CN(C)c1ccc(/C=C/c2nnnn2-c2ccccc2)cc1
9.1	Datawarrior	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
9.1000004	OCHEM	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
9.10000038146973	QSARToolbox	1	0	c1ccc(NC(Nc2ccccc2)=[NH+]c2ccccc2)cc1	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1	mol15044	c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
9.7	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3[nH+]2)cc1,CN(C)c1ccc(/C=C/c2cc([NH3+])c3ccccc3n2)cc1,C[NH+](C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	mol15045	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1
9.69999980926514	QSARToolbox	1	0	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3[nH+]2)cc1,CN(C)c1ccc(/C=C/c2cc([NH3+])c3ccccc3n2)cc1,C[NH+](C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1	mol15045	CN(C)c1ccc(/C=C/c2cc(N)c3ccccc3n2)cc1
3.95	Datawarrior	1	0	COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1,COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15046	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1
3.95000004768372	QSARToolbox	1	0	COc1cc(OS(C)(=O)=O)ccc1-c1cn2ccc[nH+]c2n1,COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2[nH+]1	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1	mol15046	COc1cc(OS(C)(=O)=O)ccc1-c1cn2cccnc2n1
9.7	Datawarrior	0	-1	Nc1ccc([P@](=O)(Nc2nccs2)Oc2ccccc2)cc1	Nc1ccc([P@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol15047	Nc1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
9.6999998	OCHEM	0	-1	Nc1ccc([P@](=O)(Nc2nccs2)Oc2ccccc2)cc1	Nc1ccc([P@](=O)([N-]c2nccs2)Oc2ccccc2)cc1	mol15047	Nc1ccc(P(=O)(Nc2nccs2)Oc2ccccc2)cc1
7.55	Datawarrior	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12	mol15048	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12
7.5500002	OCHEM	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12	mol15048	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12
7.55000019073486	QSARToolbox	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12	mol15048	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCO)c12
2.46	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1	mol15049	COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1
2.46000003814697	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1cn2cc[nH+]c(OC)c2n1,COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2[nH+]1	COc1cc([S@+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1	mol15049	COc1cc([S+](C)[O-])ccc1-c1cn2ccnc(OC)c2n1
6.23	Datawarrior	1	0	c1nc2c(ccc3c4c(c[nH+]c32)CCCC4)c2c1CCCC2	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2	mol15050	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2
6.23000001907349	QSARToolbox	1	0	c1nc2c(ccc3c4c(c[nH+]c32)CCCC4)c2c1CCCC2	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2	mol15050	c1nc2c(ccc3c4c(cnc32)CCCC4)c2c1CCCC2
9.06	Datawarrior	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	mol15051	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O
7.13	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O	mol15051	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1[C@H]5O
8.08	Datawarrior	1	0	C[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5	C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5,CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5	mol15052	CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5
7.71	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314	mol15053	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314
9.41	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@]314	mol15054	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@]314
7.67	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.43	Baltruschat ChEMBL	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
6.05000019073486	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
6.6100001335144	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.9	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15055	COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
3.08	Datawarrior	0	-1	CCCC[C@@H](CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	CCCC[C@@H](CC)C(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	mol15056	CCCCC(CC)C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
7.83	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)[O-])CC(=O)O)cc1	Cc1ccc(S(=O)(=O)N(CCNCC(=O)[O-])CC(=O)[O-])cc1	mol15057	Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1
1.99	Datawarrior	1	0	Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)O)CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)[O-])cc1	mol15057	Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1
1.99000000953674	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)O)CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH2+]CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCNCC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH2+]CC(=O)[O-])CC(=O)[O-])cc1	mol15057	Cc1ccc(S(=O)(=O)N(CCNCC(=O)O)CC(=O)O)cc1
2.15	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)O)CC(=O)O)cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
7.86	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)O)CC(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)[O-])cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
2.1500001	OCHEM	0	-1	Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)O)CC(=O)O)cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
2.15000009536743	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCN(CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NCCN(CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]CCN(CC(=O)O)CC(=O)O)cc1	mol15058	Cc1ccc(S(=O)(=O)NCCN(CC(=O)O)CC(=O)O)cc1
3.72	Datawarrior	0	-1	C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
2.1	Datawarrior	1	0	C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
4.93	Datawarrior	-1	-2	C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-]	C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
9.82	Datawarrior	-2	-3	C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	C/C(=C\C=C/[C@H](C)C(=O)[O-])[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol15059	C/C(=C\C=C\C(C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
7.41	Datawarrior	1	0	CC[NH+](CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol15060	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC
7.4099998	OCHEM	1	0	CC[NH+](CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC	mol15060	CCN(CC)CCS(=O)(=O)c1ccc(OC)c(OC)c1OC
6.59	Datawarrior	-1	-2	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23	O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c([O-])cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c([O-])c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c([O-])c(O)cc1c4c23	mol15061	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
6.5900002	OCHEM	-1	-2	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23	O=c1oc2c(O)c(O)cc3c(=O)oc4c([O-])c([O-])cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23,O=c1oc2c([O-])c(O)cc3c(=O)oc4c([O-])c(O)cc1c4c23,O=c1oc2c(O)c([O-])cc3c(=O)oc4c([O-])c(O)cc1c4c23	mol15061	O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
1.0	Datawarrior	1	0	O=C1Nc2cncnc2NC1=C1Nc2[nH+]cncc2NC1=O,O=C1Nc2cncnc2NC1=C1Nc2nc[nH+]cc2NC1=O,O=C1Nc2cncnc2NC1=C1[NH2+]c2ncncc2NC1=O	O=C1Nc2cncnc2NC1=C1Nc2ncncc2NC1=O	mol15062	O=C1Nc2cncnc2NC1=C1Nc2ncncc2NC1=O
6.21	Datawarrior	1	0	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
2.91	Datawarrior	2	1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
2.91000008583069	QSARToolbox	2	1	c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]cc(C[NH+]4CCOCC4)n3n2)cc1	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3[nH+]2)cc1,c1ccc(-c2ccc3ncc(C[NH+]4CCOCC4)n3n2)cc1,c1ccc(-c2ccc3[nH+]cc(CN4CCOCC4)n3n2)cc1	mol15063	c1ccc(-c2ccc3ncc(CN4CCOCC4)n3n2)cc1
6.25	Datawarrior	1	0	c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1,c1ccc(-c2ccc3nc(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1	mol15064	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
1.4	Datawarrior	2	1	c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(C[NH+]4CCOCC4)cn3n2)cc1	c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1,c1ccc(-c2ccc3nc(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1	mol15064	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
1.39999997615814	QSARToolbox	2	1	c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3[nH+]c(C[NH+]4CCOCC4)cn3n2)cc1	c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1,c1ccc(-c2ccc3nc(CN4CCOCC4)cn3[nH+]2)cc1,c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1	mol15064	c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1
7.2	Datawarrior	0	-1	[O-]c1ccc(/[NH+]=N/c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=[NH+]/c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=N/c2[nH+]c3ccccc3s2)c2cccnc12,[O-]c1ccc(/N=N/c2nc3ccccc3s2)c2ccc[nH+]c12,Oc1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12	[O-]c1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12	mol15065	Oc1ccc(/N=N/c2nc3ccccc3s2)c2cccnc12
1.22	Datawarrior	1	0	CC1=Nc2ccccc2/C1=C\C=C1/Cc2ccccc2[NH+]1C,CC1=[NH+]c2ccccc2/C1=C\C=C1/Cc2ccccc2N1C	CC1=Nc2ccccc2/C1=C\C=C1/Cc2ccccc2N1C	mol15066	CC1=Nc2ccccc2C1=C/C=C1\Cc2ccccc2N1C
7.49	Datawarrior	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.4899998	OCHEM	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.48999977111816	QSARToolbox	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.51000022888184	QSARToolbox	1	0	c1cc(N2CCOCC2)c2c([NH+]3CCOCC3)cccc2c1	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1	mol15067	c1cc(N2CCOCC2)c2c(N3CCOCC3)cccc2c1
7.11	Datawarrior	1	0	CCOc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,CCOc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15068	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.1100001	OCHEM	1	0	CCOc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,CCOc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15068	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.1100001335144	QSARToolbox	1	0	CCOc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,CCOc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15068	CCOc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
9.49	Datawarrior	1	0	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol15069	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
6.26	Datawarrior	1	0	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12	mol15069	C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
9.59	Datawarrior	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol15070	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
6.25	Datawarrior	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccccc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12	mol15070	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
7.55	Datawarrior	1	0	C[NH+]1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	mol15071	CN1[C@@H]2C[C@H](OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
6.8	Datawarrior	0	-1	O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2cc(Cl)ccc2o1,O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2cc(Cl)ccc2o1	mol15072	O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1
6.8000002	OCHEM	0	-1	O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2cc(Cl)ccc2o1,O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2cc(Cl)ccc2o1	mol15072	O=c1oc2cc(O)ccc2cc1-c1nc2cc(Cl)ccc2o1
6.6	Datawarrior	1	0	Cc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol15073	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
6.5999999	OCHEM	1	0	Cc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol15073	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
6.59999990463257	QSARToolbox	1	0	Cc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol15073	Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12
4.4	Datawarrior	1	0	c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1,c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1,c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1	mol4861	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
4.4000001	OCHEM	1	0	c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1,c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1,c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1	mol4861	c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1
7.1	Datawarrior	1	0	[NH3+]c1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12,Nc1c2ccccc2[nH+]c2c1ccc1c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12	mol15074	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12
7.0999999	OCHEM	1	0	[NH3+]c1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12,Nc1c2ccccc2[nH+]c2c1ccc1c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12	mol15074	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12
7.09999990463257	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12,Nc1c2ccccc2[nH+]c2c1ccc1c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12	mol15074	Nc1c2ccccc2nc2c1ccc1c([N+](=O)[O-])cccc12
6.37	Datawarrior	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.3699999	OCHEM	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.36999988555908	QSARToolbox	2	1	Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]	mol15076	Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.07	Datawarrior	2	1	Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C	mol15077	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C
6.0700002	OCHEM	2	1	Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C	mol15077	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C
6.07000017166138	QSARToolbox	2	1	Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C	mol15077	Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C
6.1	Datawarrior	2	1	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	mol15078	Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C
6.0999999	OCHEM	2	1	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	mol15078	Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C
6.09999990463257	QSARToolbox	2	1	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C	Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	mol15078	Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C
6.64	Datawarrior	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6399999	OCHEM	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6399998664856	QSARToolbox	2	1	Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C	Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C	mol15079	Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
7.52	Datawarrior	1	0	Cc1[nH+]n(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F,Cc1nn(C)c(N(C)C(=O)C[NH3+])c1C(=O)c1ccccc1F	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F	mol15080	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F
7.51999998092651	QSARToolbox	1	0	Cc1[nH+]n(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F,Cc1nn(C)c(N(C)C(=O)C[NH3+])c1C(=O)c1ccccc1F	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F	mol15080	Cc1nn(C)c(N(C)C(=O)CN)c1C(=O)c1ccccc1F
10.5	Datawarrior	1	0	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@H](c1ccccc1)c1ccccn1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
3.2	Datawarrior	2	1	CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
3.20000004768372	QSARToolbox	2	1	CC(C)[NH+](CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)[NH+](CC[C@H](c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@H](c1ccccc1)c1cccc[nH+]1)C(C)C	mol15081	CC(C)N(CCC(c1ccccc1)c1ccccn1)C(C)C
8.7	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
4.3	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
8.6999998	OCHEM	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
4.30000019073486	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	mol15082	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1C
8.7	Datawarrior	1	0	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.83	Datawarrior	2	1	Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
8.6999998	OCHEM	1	0	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
3.82999992370605	QSARToolbox	2	1	Cc1cccc(C)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(C)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15083	Cc1cccc(C)c1C(=NCCCN(C)C)c1ccccc1
8.8	Datawarrior	1	0	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
3.87	Datawarrior	2	1	Cc1ccc(Cl)cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
8.8000002	OCHEM	1	0	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
3.86999988555908	QSARToolbox	2	1	Cc1ccc(Cl)cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccc(Cl)cc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccc(Cl)cc1C(=NCCC[NH+](C)C)c1ccccc1	mol15084	Cc1ccc(Cl)cc1C(=NCCCN(C)C)c1ccccc1
8.8	Datawarrior	1	0	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
3.26	Datawarrior	2	1	Cc1cccc(Cl)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
8.8000002	OCHEM	1	0	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
3.25999999046326	QSARToolbox	2	1	Cc1cccc(Cl)c1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1cccc(Cl)c1C(=NCCC[NH+](C)C)c1ccccc1,Cc1cccc(Cl)c1C(=[NH+]CCCN(C)C)c1ccccc1	mol15085	Cc1cccc(Cl)c1C(=NCCCN(C)C)c1ccccc1
8.95	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.37	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
8.9499998	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.36999988555908	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1Cl	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1Cl,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1Cl	mol15086	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1Cl
3.48	Datawarrior	0	-1	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O	CC(C)[C@H](C(=O)[O-])N1C[C@H](NC(=O)Cc2ccccc2)C1=O	mol15087	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O
3.48000001907349	QSARToolbox	0	-1	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O	CC(C)[C@H](C(=O)[O-])N1C[C@H](NC(=O)Cc2ccccc2)C1=O	mol15087	CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O
9.0	Datawarrior	1	0	COc1ccccc1/C(=[NH+]/CCCN(C)C)c1ccccc1,COc1ccccc1/C(=N/CCC[NH+](C)C)c1ccccc1	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1	mol15088	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1
4.62	Datawarrior	2	1	COc1ccccc1/C(=[NH+]/CCC[NH+](C)C)c1ccccc1	COc1ccccc1/C(=[NH+]/CCCN(C)C)c1ccccc1,COc1ccccc1/C(=N/CCC[NH+](C)C)c1ccccc1	mol15088	COc1ccccc1/C(=N/CCCN(C)C)c1ccccc1
11.0	Datawarrior	0	-1	CCCCCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol15089	CCCCCCCCCCc1c(-c2ccccc2)n[nH]c1O
9.01	Datawarrior	1	0	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C,CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(N)cc2)CCC1(C)C	mol15090	CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C
3.69	Datawarrior	2	1	CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C,CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C	mol15090	CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C
9.0100002	OCHEM	1	0	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C,CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(N)cc2)CCC1(C)C	mol15090	CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C
9.54	Datawarrior	0	-1	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1[O-]	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
8.7	Datawarrior	1	0	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
8.6999998	OCHEM	1	0	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1O	CCc1ccc(OC)c(C(=O)NC[C@H]2CCC[NH+]2CC)c1[O-],CCc1ccc(OC)c(C(=O)NC[C@H]2CCCN2CC)c1O	mol15091	CCc1ccc(OC)c(C(=O)NCC2CCCN2CC)c1O
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CCN1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
9.1199999	OCHEM	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CCN1CCC[C@@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol15092	CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
5.88	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
9.12	Datawarrior	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
5.8800001	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
9.1199999	OCHEM	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC	mol15093	CCN1CCCC1CNC(=O)c1c(O)c(Br)cc(Br)c1OC
7.68	Datawarrior	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
7.6799998	OCHEM	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
7.36999988555908	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
7.67999982833862	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])cc1	mol15094	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1
7.3	Datawarrior	1	0	C[NH+](C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	CN(C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	mol15095	CN(C)CC(CSCc1ccccc1)SCc1ccccc1
7.3000002	OCHEM	1	0	C[NH+](C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	CN(C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	mol15095	CN(C)CC(CSCc1ccccc1)SCc1ccccc1
7.30000019073486	QSARToolbox	1	0	C[NH+](C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	CN(C)C[C@@H](CSCc1ccccc1)SCc1ccccc1	mol15095	CN(C)CC(CSCc1ccccc1)SCc1ccccc1
8.71	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(C)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(C)cc2)CCC1(C)C	mol15096	CC1=C(CC(C)NCC(O)c2ccc(C)cc2)CCC1(C)C
8.55	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	mol15097	CC1=C(CC(C)NCC(O)c2ccc(Cl)cc2)CCC1(C)C
8.5500002	OCHEM	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Cl)cc2)CCC1(C)C	mol15097	CC1=C(CC(C)NCC(O)c2ccc(Cl)cc2)CCC1(C)C
8.51	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(F)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(F)cc2)CCC1(C)C	mol15098	CC1=C(CC(C)NCC(O)c2ccc(F)cc2)CCC1(C)C
8.5100002	OCHEM	1	0	CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(F)cc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(F)cc2)CCC1(C)C	mol15098	CC1=C(CC(C)NCC(O)c2ccc(F)cc2)CCC1(C)C
8.57	Datawarrior	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	mol15099	CC1=C(CC(C)NCC(O)c2ccc(Br)cc2)CCC1(C)C
8.5699997	OCHEM	1	0	CC1=C(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	CC1=C(C[C@@H](C)NC[C@@H](O)c2ccc(Br)cc2)CCC1(C)C	mol15099	CC1=C(CC(C)NCC(O)c2ccc(Br)cc2)CCC1(C)C
10.13	Datawarrior	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2,[O-]c1cc2[nH+]c(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2
10.1300001144409	QSARToolbox	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2,[O-]c1cc2[nH+]c(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2
6.1	Datawarrior	1	0	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,[NH3+]NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
2.5	Datawarrior	2	1	[NH3+]NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,[NH3+]NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
6.0999999	OCHEM	1	0	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,[NH3+]NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
4.88	Datawarrior	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
4.8800001	OCHEM	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
4.88000011444092	QSARToolbox	1	0	CCCCN(CCCC)c1n[nH+]c(-c2ccccc2)cc1C,CCCC[NH+](CCCC)c1nnc(-c2ccccc2)cc1C,CCCCN(CCCC)c1[nH+]nc(-c2ccccc2)cc1C	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C	mol15102	CCCCN(CCCC)c1nnc(-c2ccccc2)cc1C
9.0	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1N,Cc1ccccc1C(=NCCCN(C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.82	Datawarrior	3	2	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+],Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
3.8199999332428	QSARToolbox	3	2	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1[NH3+]	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1N,Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1[NH3+],Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1[NH3+]	mol15103	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1N
4.5	Datawarrior	0	-1	CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1,CC[NH2+]C(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1	CCNC(=CC(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1	mol15104	CCNC(=CC(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1
8.33	Datawarrior	1	0	CN(C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)CC[NH2+]S(=O)(=O)c1cccc2c(N(C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
3.57	Datawarrior	2	1	CN(C)CC[NH2+]S(=O)(=O)c1cccc2c([NH+](C)C)cccc12,C[NH+](C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+](C)C)cccc12	CN(C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)CC[NH2+]S(=O)(=O)c1cccc2c(N(C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
10.94	Datawarrior	0	-1	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	CN(C)CC[N-]S(=O)(=O)c1cccc2c(N(C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
8.3299999	OCHEM	1	0	CN(C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)CC[NH2+]S(=O)(=O)c1cccc2c(N(C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
3.5699999332428	QSARToolbox	2	1	CN(C)CC[NH2+]S(=O)(=O)c1cccc2c([NH+](C)C)cccc12,C[NH+](C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC[NH+](C)C)cccc12	CN(C)CCNS(=O)(=O)c1cccc2c([NH+](C)C)cccc12,CN(C)CC[NH2+]S(=O)(=O)c1cccc2c(N(C)C)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC[NH+](C)C)cccc12	mol15105	CN(C)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
11.6	Datawarrior	1	0	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
6.41	Datawarrior	3	2	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
7.26	Datawarrior	2	1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]cn1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
6.40999984741211	QSARToolbox	3	2	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	Cc1[nH]c[nH+]c1CSCCNC(=[NH2+])NCCCc1c[nH]cn1,Cc1[nH]c[nH+]c1CSCCNC(=N)NCCCc1c[nH]c[nH+]1,Cc1[nH]cnc1CSCCNC(=[NH2+])NCCCc1c[nH]c[nH+]1	mol15106	Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
8.35	Datawarrior	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
9.97	Datawarrior	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
8.3500004	OCHEM	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
8.35000038146973	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1cccc(O)c1-2	[O-]c1cccc2c1-c1cccc([O-])c1-2	mol15107	Oc1cccc2c1-c1cccc(O)c1-2
8.16	Datawarrior	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
11.0	Datawarrior	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.1599998	OCHEM	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.3100004196167	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.01000022888184	QSARToolbox	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
8.01	AttenGpKa training set	-1	-2	[O-]c1cccc2c1-c1c(O)cccc1-2	[O-]c1cccc2c1-c1c([O-])cccc1-2	mol15108	Oc1cccc2c1-c1c(O)cccc1-2
4.22	Datawarrior	0	-1	O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	O=C([O-])[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	mol15109	O=C(O)C12CC3CC(CC(F)(C3)C1)C2
4.2199998	OCHEM	0	-1	O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	O=C([O-])[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	mol15109	O=C(O)C12CC3CC(CC(F)(C3)C1)C2
9.51	Datawarrior	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
9.5100002	OCHEM	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
9.51000022888184	QSARToolbox	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
9.58	AttenGpKa training set	0	-1	Oc1ccc2c(c1)Cc1ccccc1-2	[O-]c1ccc2c(c1)Cc1ccccc1-2	mol15110	Oc1ccc2c(c1)Cc1ccccc1-2
4.36	Datawarrior	1	0	Cn1ccc2ccc3ccc[nH+]c3c21	Cn1ccc2ccc3cccnc3c21	mol15111	Cn1ccc2ccc3cccnc3c21
4.3600001	OCHEM	1	0	Cn1ccc2ccc3ccc[nH+]c3c21	Cn1ccc2ccc3cccnc3c21	mol15111	Cn1ccc2ccc3cccnc3c21
4.0	Datawarrior	1	0	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	c1cnc2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
1.0	Datawarrior	2	1	c1c[nH+]c2c(c1)ccc1[nH+]cccc12	c1cnc2c(c1)ccc1[nH+]cccc12,c1c[nH+]c2c(c1)ccc1ncccc12	mol5067	c1cnc2c(c1)ccc1ncccc12
6.55	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
14.5	Datawarrior	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.5500002	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
6.55000019073486	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
7.7	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1ccccc12	Cc1nccc2c1[nH]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
14.6	AttenGpKa training set	0	-1	Cc1nccc2c1[nH]c1ccccc12	Cc1nccc2c1[n-]c1ccccc12	mol15112	Cc1nccc2c1[nH]c1ccccc12
8.99	Datawarrior	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
14.9	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccccc21	CC1=NCCc2c1[n-]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
8.9899998	OCHEM	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
5.01000022888184	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccccc21	CC1=NCCc2c1[nH]c1ccccc21	mol15113	CC1=NCCc2c1[nH]c1ccccc21
4.96	Datawarrior	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.04	Datawarrior	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
8.19999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.01000022888184	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.91999995708466	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.76999998092651	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.90000009536743	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.98999977111816	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.16000008583069	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.6399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
1.01999998092651	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.8600001335144	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
6.92000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.17000007629395	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.1399998664856	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.44999980926514	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
5.05000019073486	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.48000001907349	QSARToolbox	1	0	c1cnc2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1cccnc12	mol5073	c1cnc2c(c1)ccc1cccnc12
2.1800000667572	QSARToolbox	2	1	c1c[nH+]c2c(c1)ccc1ccc[nH+]c12	c1cnc2c(c1)ccc1ccc[nH+]c12	mol5073	c1cnc2c(c1)ccc1cccnc12
4.0	Datawarrior	1	0	c1cnc2ccc3[nH+]cccc3c2c1	c1cnc2ccc3ncccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.4	Datawarrior	2	1	c1c[nH+]c2ccc3[nH+]cccc3c2c1	c1cnc2ccc3[nH+]cccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
2.40000009536743	QSARToolbox	2	1	c1c[nH+]c2ccc3[nH+]cccc3c2c1	c1cnc2ccc3[nH+]cccc3c2c1	mol5118	c1cnc2ccc3ncccc3c2c1
7.4	Datawarrior	1	0	C[n+]1cccc2c3ccccc3[nH]c21	C[n+]1cccc2c3ccccc3[n-]c21	mol15115	C[n+]1cccc2c3ccccc3[nH]c21
7.4000001	OCHEM	1	0	C[n+]1cccc2c3ccccc3[nH]c21	C[n+]1cccc2c3ccccc3[n-]c21	mol15115	C[n+]1cccc2c3ccccc3[nH]c21
7.40000009536743	QSARToolbox	1	0	C[n+]1cccc2c3ccccc3[nH]c21	C[n+]1cccc2c3ccccc3[n-]c21	mol15115	C[n+]1cccc2c3ccccc3[nH]c21
10.2	Datawarrior	1	0	c1ccc([C@H]2C[NH+]3CCC2CC3)cc1	c1ccc([C@H]2CN3CCC2CC3)cc1	mol4481	c1ccc(C2CN3CCC2CC3)cc1
10.1999998092651	QSARToolbox	1	0	c1ccc([C@H]2C[NH+]3CCC2CC3)cc1	c1ccc([C@H]2CN3CCC2CC3)cc1	mol4481	c1ccc(C2CN3CCC2CC3)cc1
9.06	Datawarrior	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
9.0600004	OCHEM	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
9.0600004196167	QSARToolbox	1	0	O[C@@]1(c2ccco2)C[NH+]2CCC1CC2	O[C@@]1(c2ccco2)CN2CCC1CC2	mol15116	OC1(c2ccco2)CN2CCC1CC2
6.2	Datawarrior	0	-1	O=S1(=O)Nc2cccc3cccc1c23	O=S1(=O)[N-]c2cccc3cccc1c23	mol15117	O=S1(=O)Nc2cccc3cccc1c23
6.1999998	OCHEM	0	-1	O=S1(=O)Nc2cccc3cccc1c23	O=S1(=O)[N-]c2cccc3cccc1c23	mol15117	O=S1(=O)Nc2cccc3cccc1c23
6.19999980926514	QSARToolbox	0	-1	O=S1(=O)Nc2cccc3cccc1c23	O=S1(=O)[N-]c2cccc3cccc1c23	mol15117	O=S1(=O)Nc2cccc3cccc1c23
2.55	Datawarrior	2	1	C[NH+]1CCn2c([nH+]c3ccccc32)C1	C[NH+]1CCn2c(nc3ccccc32)C1,CN1CCn2c([nH+]c3ccccc32)C1	mol15118	CN1CCn2c(nc3ccccc32)C1
2.54999995231628	QSARToolbox	2	1	C[NH+]1CCn2c([nH+]c3ccccc32)C1	C[NH+]1CCn2c(nc3ccccc32)C1,CN1CCn2c([nH+]c3ccccc32)C1	mol15118	CN1CCn2c(nc3ccccc32)C1
3.5	Datawarrior	0	-1	O=C(O)[C@@]12[C@H]3[C@H]4OC(=O)[C@]1(Br)[C@H]4C[C@H]32	O=C([O-])[C@@]12[C@H]3[C@H]4OC(=O)[C@]1(Br)[C@H]4C[C@H]32	mol15119	O=C1OC2C3CC4C2C4(C(=O)O)C13Br
6.18	Datawarrior	0	-1	CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	CC(C)=CC[C-]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C-](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)[CH-]C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	mol15120	CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
6.1799998	OCHEM	0	-1	CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	CC(C)=CC[C-]1C(=O)[C@H](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C-](C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,CC(C)=CC[C@@H]1C(=O)[C@H](C(=O)[CH-]C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	mol15120	CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
5.01	Datawarrior	0	-1	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)[O-]	mol15121	CCCCCCCCCCCCCCC(=O)O
5.0100002	OCHEM	0	-1	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)[O-]	mol15121	CCCCCCCCCCCCCCC(=O)O
5.02	AttenGpKa training set	0	-1	CCCCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCCCC(=O)[O-]	mol15121	CCCCCCCCCCCCCCC(=O)O
8.8	Datawarrior	1	0	C=CCN(CC=C)CCC[NH+](CC=C)CC=C	C=CCN(CC=C)CCCN(CC=C)CC=C	mol15122	C=CCN(CC=C)CCCN(CC=C)CC=C
6.96	Datawarrior	2	1	C=CC[NH+](CC=C)CCC[NH+](CC=C)CC=C	C=CCN(CC=C)CCC[NH+](CC=C)CC=C	mol15122	C=CCN(CC=C)CCCN(CC=C)CC=C
8.8000002	OCHEM	1	0	C=CCN(CC=C)CCC[NH+](CC=C)CC=C	C=CCN(CC=C)CCCN(CC=C)CC=C	mol15122	C=CCN(CC=C)CCCN(CC=C)CC=C
8.37	Datawarrior	2	1	CCCCCCCCCCCC[NH2+]CCC[NH3+]	CCCCCCCCCCCC[NH2+]CCCN,CCCCCCCCCCCCNCCC[NH3+]	mol15123	CCCCCCCCCCCCNCCCN
8.3699999	OCHEM	2	1	CCCCCCCCCCCC[NH2+]CCC[NH3+]	CCCCCCCCCCCC[NH2+]CCCN,CCCCCCCCCCCCNCCC[NH3+]	mol15123	CCCCCCCCCCCCNCCCN
8.36999988555908	QSARToolbox	2	1	CCCCCCCCCCCC[NH2+]CCC[NH3+]	CCCCCCCCCCCC[NH2+]CCCN,CCCCCCCCCCCCNCCC[NH3+]	mol15123	CCCCCCCCCCCCNCCCN
3.66	Datawarrior	0	-1	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)O	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol15124	CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)O
3.6600001	OCHEM	0	-1	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)O	CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol15124	CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)O
3.4	Datawarrior	0	-1	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-]	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
2.7	Datawarrior	1	0	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
4.7	Datawarrior	-1	-2	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O	N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
8.26	Datawarrior	-2	-3	N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
8.2600002	OCHEM	-2	-3	N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-],N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-],[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
2.70000004768372	QSARToolbox	1	0	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O	[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O,N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O,[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-]	mol15125	NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
10.61	Datawarrior	1	0	CCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCN	mol3267	CCCCCCCCCCCCCCCCN
8.3	Datawarrior	1	0	CCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3255	CCCCCCCCN(CC(C)O)CC(C)O
8.3000002	OCHEM	1	0	CCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3255	CCCCCCCCN(CC(C)O)CC(C)O
8.5	Datawarrior	1	0	C=CC[C@](C)(C[NH+](CC)CC)OC(=O)CCC	C=CC[C@](C)(CN(CC)CC)OC(=O)CCC	mol15126	C=CCC(C)(CN(CC)CC)OC(=O)CCC
9.3	Datawarrior	0	-1	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	C=CCNCCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
4.7	Datawarrior	1	0	C=CC[NH2+]CCCCCCCCCCC(=O)O	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
4.6999998	OCHEM	1	0	C=CC[NH2+]CCCCCCCCCCC(=O)O	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
9.3000002	OCHEM	0	-1	C=CCNCCCCCCCCCCC(=O)O,C=CC[NH2+]CCCCCCCCCCC(=O)[O-]	C=CCNCCCCCCCCCCC(=O)[O-]	mol15127	C=CCNCCCCCCCCCCC(=O)O
8.23	Datawarrior	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	mol15128	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O
3.0	OCHEM	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O	mol15128	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O
8.22999954223633	QSARToolbox	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	mol15128	CC(C)CC(N)C(=O)NC(CC(N)=O)C(=O)O
8.97	Datawarrior	1	0	CN(C)CCCCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/[O-]	mol15129	CN(C)CCCCCCCCNC(=O)/C=N/O
10.5	Datawarrior	0	-1	CN(C)CCCCCCCCNC(=O)/C=N/O,C[NH+](C)CCCCCCCCNC(=O)/C=N/[O-]	CN(C)CCCCCCCCNC(=O)/C=N/[O-]	mol15129	CN(C)CCCCCCCCNC(=O)/C=N/O
8.72	Datawarrior	1	0	CC(C)CCC[NH+](C)CCCNC(=O)/C=N/O,CC(C)CCCN(C)CCCNC(=O)/C=[NH+]/O	CC(C)CCCN(C)CCCNC(=O)/C=N/O,CC(C)CCC[NH+](C)CCCNC(=O)/C=N/[O-]	mol15130	CC(C)CCCN(C)CCCNC(=O)/C=N/O
10.15	Datawarrior	0	-1	CC(C)CCCN(C)CCCNC(=O)/C=N/O,CC(C)CCC[NH+](C)CCCNC(=O)/C=N/[O-]	CC(C)CCCN(C)CCCNC(=O)/C=N/[O-]	mol15130	CC(C)CCCN(C)CCCNC(=O)/C=N/O
11.3	Datawarrior	1	0	C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol2601	C1CC[N@]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
11.3000001907349	QSARToolbox	1	0	C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol2601	C1CC[N@]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
12.0	Jensen	1	0	C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol2601	C1CC[N@]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
5.78	Datawarrior	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCC3	mol15131	c1cnc2c(c1)ccc1c3c(cnc12)CCC3
5.7800002	OCHEM	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCC3	mol15131	c1cnc2c(c1)ccc1c3c(cnc12)CCC3
5.78000020980835	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1c3c(cnc12)CCC3,c1cnc2c(c1)ccc1c3c(c[nH+]c12)CCC3	c1cnc2c(c1)ccc1c3c(cnc12)CCC3	mol15131	c1cnc2c(c1)ccc1c3c(cnc12)CCC3
6.24	Datawarrior	1	0	Cc1ccc2c(c1)c1c3c([nH+]ccn32)CCC1	Cc1ccc2c(c1)c1c3c(nccn32)CCC1	mol15132	Cc1ccc2c(c1)c1c3c(nccn32)CCC1
6.2399998	OCHEM	1	0	Cc1ccc2c(c1)c1c3c([nH+]ccn32)CCC1	Cc1ccc2c(c1)c1c3c(nccn32)CCC1	mol15132	Cc1ccc2c(c1)c1c3c(nccn32)CCC1
6.23999977111816	QSARToolbox	1	0	Cc1ccc2c(c1)c1c3c([nH+]ccn32)CCC1	Cc1ccc2c(c1)c1c3c(nccn32)CCC1	mol15132	Cc1ccc2c(c1)c1c3c(nccn32)CCC1
8.57	Datawarrior	1	0	Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1	mol15133	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
8.5699997	OCHEM	1	0	Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1	mol15133	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
8.56999969482422	QSARToolbox	1	0	Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1	mol15133	Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
7.4	Datawarrior	1	0	C1=C(c2[nH+]c3ccccc3s2)C2CCN1CC2,C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2	C1=C(c2nc3ccccc3s2)C2CCN1CC2	mol15134	C1=C(c2nc3ccccc3s2)C2CCN1CC2
7.4000001	OCHEM	1	0	C1=C(c2[nH+]c3ccccc3s2)C2CCN1CC2,C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2	C1=C(c2nc3ccccc3s2)C2CCN1CC2	mol15134	C1=C(c2nc3ccccc3s2)C2CCN1CC2
7.40000009536743	QSARToolbox	1	0	C1=C(c2[nH+]c3ccccc3s2)C2CCN1CC2,C1=C(c2nc3ccccc3s2)C2CC[NH+]1CC2	C1=C(c2nc3ccccc3s2)C2CCN1CC2	mol15134	C1=C(c2nc3ccccc3s2)C2CCN1CC2
11.18	Datawarrior	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
11.1999998092651	QSARToolbox	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
11.1800003051758	QSARToolbox	0	-1	O[C@@](CBr)(Oc1ccccc1)c1ccccc1	[O-][C@@](CBr)(Oc1ccccc1)c1ccccc1	mol15136	OC(CBr)(Oc1ccccc1)c1ccccc1
3.05	Datawarrior	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.09	OCHEM	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.03999996185303	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.5	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)C(O)(c1ccccc1)c1ccccc1	O=C([O-])C(O)(c1ccccc1)c1ccccc1	mol1273	O=C(O)C(O)(c1ccccc1)c1ccccc1
4.96	Datawarrior	0	-1	O=C(O)CCC(=O)c1ccc2ccccc2c1	O=C([O-])CCC(=O)c1ccc2ccccc2c1	mol1334	O=C(O)CCC(=O)c1ccc2ccccc2c1
4.96000003814697	QSARToolbox	0	-1	O=C(O)CCC(=O)c1ccc2ccccc2c1	O=C([O-])CCC(=O)c1ccc2ccccc2c1	mol1334	O=C(O)CCC(=O)c1ccc2ccccc2c1
4.48	Datawarrior	0	-1	O=C(O)CCC(=O)c1cccc2ccccc12	O=C([O-])CCC(=O)c1cccc2ccccc12	mol2144	O=C(O)CCC(=O)c1cccc2ccccc12
4.48000001907349	QSARToolbox	0	-1	O=C(O)CCC(=O)c1cccc2ccccc12	O=C([O-])CCC(=O)c1cccc2ccccc12	mol2144	O=C(O)CCC(=O)c1cccc2ccccc12
9.44	Datawarrior	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
9.4399996	OCHEM	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
9.4399995803833	QSARToolbox	0	-1	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1	Cc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol15137	Cc1ccc(C(=O)Oc2ccccc2)c(O)c1
4.44	Datawarrior	0	-1	O=C(O)c1ccc(OCc2ccccc2)cc1	O=C([O-])c1ccc(OCc2ccccc2)cc1	mol15138	O=C(O)c1ccc(OCc2ccccc2)cc1
4.4400001	OCHEM	0	-1	O=C(O)c1ccc(OCc2ccccc2)cc1	O=C([O-])c1ccc(OCc2ccccc2)cc1	mol15138	O=C(O)c1ccc(OCc2ccccc2)cc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(OCc2ccccc2)cc1	O=C([O-])c1ccc(OCc2ccccc2)cc1	mol15138	O=C(O)c1ccc(OCc2ccccc2)cc1
8.63	Datawarrior	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
8.6300001	OCHEM	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
8.63000011444092	QSARToolbox	0	-1	Cc1cccc(O)c1C(=O)Oc1ccccc1	Cc1cccc([O-])c1C(=O)Oc1ccccc1	mol15139	Cc1cccc(O)c1C(=O)Oc1ccccc1
8.31	Datawarrior	0	-1	O=C(OCc1ccccc1)c1ccc(O)cc1	O=C(OCc1ccccc1)c1ccc([O-])cc1	mol15140	O=C(OCc1ccccc1)c1ccc(O)cc1
8.3100004	OCHEM	0	-1	O=C(OCc1ccccc1)c1ccc(O)cc1	O=C(OCc1ccccc1)c1ccc([O-])cc1	mol15140	O=C(OCc1ccccc1)c1ccc(O)cc1
8.41	AttenGpKa training set	0	-1	O=C(OCc1ccccc1)c1ccc(O)cc1	O=C(OCc1ccccc1)c1ccc([O-])cc1	mol15140	O=C(OCc1ccccc1)c1ccc(O)cc1
4.57	Datawarrior	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.13	Datawarrior	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.3499999	OCHEM	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.15000009536743	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.0	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
5.0	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.57000017166138	QSARToolbox	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
4.18	Settimo	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1	mol37	COc1ccc2cc(C(C)C(=O)O)ccc2c1
5.8	Datawarrior	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
3.4	Datawarrior	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc(/N=N/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccncc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccncc2)cc1	CN(C)c1ccc(/N=N/c2ccncc2)cc1	mol15141	CN(C)c1ccc(/N=N/c2ccncc2)cc1
8.88	Datawarrior	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
5.58	Datawarrior	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
8.8800001	OCHEM	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
5.57999992370606	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
8.88000011444092	QSARToolbox	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
4.5	Datawarrior	1	0	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	CN(C)c1ccc(/N=N/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
2.0	Datawarrior	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,CN(C)c1ccc(/[NH+]=N/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=N/c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
1.64	AttenGpKa training set	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccn2)cc1,CN(C)c1ccc(/N=[NH+]/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccccn2)cc1,CN(C)c1ccc(/[NH+]=N/c2cccc[nH+]2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccn2)cc1,C[NH+](C)c1ccc(/N=N/c2cccc[nH+]2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccn2)cc1,CN(C)c1ccc(/N=N/c2cccc[nH+]2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccn2)cc1	mol15143	CN(C)c1ccc(/N=N/c2ccccn2)cc1
4.48	Datawarrior	0	-1	Cn1c(=O)c2c([nH+]cn2CC(=O)[O-])n(C)c1=O,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	Cn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O	mol15144	Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
4.4	Datawarrior	0	-1	CC(C)(C)[C@@H]1CCn2n[nH+]nc2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nn[nH+]c2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)O)C1,CC(C)(C)[C@@H]1CCn2[nH+]nnc2[C@H](C(=O)[O-])C1	CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)[O-])C1	mol15145	CC(C)(C)C1CCn2nnnc2C(C(=O)O)C1
4.4000001	OCHEM	0	-1	CC(C)(C)[C@@H]1CCn2n[nH+]nc2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nn[nH+]c2[C@H](C(=O)[O-])C1,CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)O)C1,CC(C)(C)[C@@H]1CCn2[nH+]nnc2[C@H](C(=O)[O-])C1	CC(C)(C)[C@@H]1CCn2nnnc2[C@H](C(=O)[O-])C1	mol15145	CC(C)(C)C1CCn2nnnc2C(C(=O)O)C1
7.35	Datawarrior	0	-1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,CCOc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,CCOc1cc(C)nc(-n2nc(C)cc2O)n1,CCOc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol15146	CCOc1cc(C)nc(-n2nc(C)cc2O)n1
7.3499999	OCHEM	0	-1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])[nH+]1,CCOc1cc(C)nc(-n2[nH+]c(C)cc2[O-])n1,CCOc1cc(C)nc(-n2nc(C)cc2O)n1,CCOc1cc(C)[nH+]c(-n2nc(C)cc2[O-])n1	CCOc1cc(C)nc(-n2nc(C)cc2[O-])n1	mol15146	CCOc1cc(C)nc(-n2nc(C)cc2O)n1
7.64	Datawarrior	0	-1	COc1[nH+]c(-n2nc(C)cc2[O-])nc(C)c1C,COc1nc(-n2[nH+]c(C)cc2[O-])nc(C)c1C,COc1nc(-n2nc(C)cc2O)nc(C)c1C,COc1nc(-n2nc(C)cc2[O-])[nH+]c(C)c1C	COc1nc(-n2nc(C)cc2[O-])nc(C)c1C	mol15147	COc1nc(-n2nc(C)cc2O)nc(C)c1C
7.6399999	OCHEM	0	-1	COc1[nH+]c(-n2nc(C)cc2[O-])nc(C)c1C,COc1nc(-n2[nH+]c(C)cc2[O-])nc(C)c1C,COc1nc(-n2nc(C)cc2O)nc(C)c1C,COc1nc(-n2nc(C)cc2[O-])[nH+]c(C)c1C	COc1nc(-n2nc(C)cc2[O-])nc(C)c1C	mol15147	COc1nc(-n2nc(C)cc2O)nc(C)c1C
3.7	Datawarrior	0	-1	CC(C)(C(=O)[O-])c1[nH+]nnn1C1CCCCC1,CC(C)(C(=O)[O-])c1nn[nH+]n1C1CCCCC1,CC(C)(C(=O)O)c1nnnn1C1CCCCC1,CC(C)(C(=O)[O-])c1n[nH+]nn1C1CCCCC1	CC(C)(C(=O)[O-])c1nnnn1C1CCCCC1	mol15148	CC(C)(C(=O)O)c1nnnn1C1CCCCC1
3.12	Datawarrior	1	0	O=[N+]([O-])c1ccc(/C=[NH+]/c2ncccn2)cc1,O=[N+]([O-])c1ccc(/C=N/c2nccc[nH+]2)cc1	O=[N+]([O-])c1ccc(/C=N/c2ncccn2)cc1	mol15149	O=[N+]([O-])c1ccc(/C=N/c2ncccn2)cc1
6.25	Datawarrior	1	0	CN(C)c1ccc(/C=C/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/C=C/c2ccncc2)cc1	CN(C)c1ccc(/C=C/c2ccncc2)cc1	mol15150	CN(C)c1ccc(/C=C/c2ccncc2)cc1
3.42	Datawarrior	2	1	C[NH+](C)c1ccc(/C=C/c2cc[nH+]cc2)cc1	CN(C)c1ccc(/C=C/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/C=C/c2ccncc2)cc1	mol15150	CN(C)c1ccc(/C=C/c2ccncc2)cc1
6.34000015258789	QSARToolbox	1	0	CN(C)c1ccc(/C=C/c2cc[nH+]cc2)cc1,C[NH+](C)c1ccc(/C=C/c2ccncc2)cc1	CN(C)c1ccc(/C=C/c2ccncc2)cc1	mol15150	CN(C)c1ccc(/C=C/c2ccncc2)cc1
7.92	Datawarrior	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.61	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.6100001	OCHEM	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
7.9200001	OCHEM	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
5.53000020980835	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
8.02000045776367	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1	mol15151	O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
8.8	Datawarrior	0	-1	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=S	mol15152	Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=S
4.98	Datawarrior	1	0	O=C(C[NH+]1CCOCC1)NCc1ccccc1	O=C(CN1CCOCC1)NCc1ccccc1	mol15153	O=C(CN1CCOCC1)NCc1ccccc1
4.98000001907349	QSARToolbox	1	0	O=C(C[NH+]1CCOCC1)NCc1ccccc1	O=C(CN1CCOCC1)NCc1ccccc1	mol15153	O=C(CN1CCOCC1)NCc1ccccc1
9.14	Datawarrior	0	-1	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CCC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol15154	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
9.1400003	OCHEM	0	-1	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1	CCC(=O)c1cc(C(=O)c2ccccc2)n[n-]1	mol15154	CCC(=O)c1cc(C(=O)c2ccccc2)n[nH]1
6.3	Datawarrior	0	-1	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=S)NC1=O	mol11791	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O
6.3000002	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=S)NC1=O	mol11791	CCC1(c2ccccc2)C(=O)NC(=S)NC1=O
7.12	Datawarrior	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
11.8	Datawarrior	-1	-2	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)[N-]C1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.1199999	OCHEM	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
7.11999988555908	QSARToolbox	0	-1	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O	CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O	mol11798	CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
9.9	Datawarrior	0	-1	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S([NH-])(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
3.8	Datawarrior	1	0	CN(C)c1cccc2c(S([NH3+])(=O)=O)cccc12,C[NH+](C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
9.8999996	OCHEM	0	-1	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S([NH-])(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
3.79999995231628	QSARToolbox	1	0	CN(C)c1cccc2c(S([NH3+])(=O)=O)cccc12,C[NH+](C)c1cccc2c(S(N)(=O)=O)cccc12	CN(C)c1cccc2c(S(N)(=O)=O)cccc12	mol15155	CN(C)c1cccc2c(S(N)(=O)=O)cccc12
9.3	Datawarrior	0	-1	O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	O=c1nc([O-])ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O	mol15156	O=c1nc(O)ccn1[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O
8.4	Datawarrior	0	-1	CCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCc1c(-c2ccccc2)n[n-]c1O	mol15157	CCCCCc1c(-c2ccccc2)n[nH]c1O
8.3999996	OCHEM	0	-1	CCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCc1c(-c2ccccc2)n[n-]c1O	mol15157	CCCCCc1c(-c2ccccc2)n[nH]c1O
7.71	Datawarrior	1	0	O=C(C[NH+]1CCCCC1)NCc1ccccc1	O=C(CN1CCCCC1)NCc1ccccc1	mol15159	O=C(CN1CCCCC1)NCc1ccccc1
7.71000003814697	QSARToolbox	1	0	O=C(C[NH+]1CCCCC1)NCc1ccccc1	O=C(CN1CCCCC1)NCc1ccccc1	mol15159	O=C(CN1CCCCC1)NCc1ccccc1
7.85	Datawarrior	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1	Cc1ccc(NC(=O)CN2CCCCC2)cc1	mol15160	Cc1ccc(NC(=O)CN2CCCCC2)cc1
7.8499999	OCHEM	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1	Cc1ccc(NC(=O)CN2CCCCC2)cc1	mol15160	Cc1ccc(NC(=O)CN2CCCCC2)cc1
7.84999990463257	QSARToolbox	1	0	Cc1ccc(NC(=O)C[NH+]2CCCCC2)cc1	Cc1ccc(NC(=O)CN2CCCCC2)cc1	mol15160	Cc1ccc(NC(=O)CN2CCCCC2)cc1
7.7	Datawarrior	1	0	Cc1ccccc1NC(=O)C[NH+]1CCCCC1	Cc1ccccc1NC(=O)CN1CCCCC1	mol15161	Cc1ccccc1NC(=O)CN1CCCCC1
7.6999998	OCHEM	1	0	Cc1ccccc1NC(=O)C[NH+]1CCCCC1	Cc1ccccc1NC(=O)CN1CCCCC1	mol15161	Cc1ccccc1NC(=O)CN1CCCCC1
7.69999980926514	QSARToolbox	1	0	Cc1ccccc1NC(=O)C[NH+]1CCCCC1	Cc1ccccc1NC(=O)CN1CCCCC1	mol15161	Cc1ccccc1NC(=O)CN1CCCCC1
9.24	Datawarrior	1	0	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	OCCNC1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
6.67	Datawarrior	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
9.2399998	OCHEM	1	0	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	OCCNC1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
6.67000007629395	QSARToolbox	2	1	OCC[NH2+]C1CC[NH+](Cc2ccccc2)CC1	OCCNC1CC[NH+](Cc2ccccc2)CC1,OCC[NH2+]C1CCN(Cc2ccccc2)CC1	mol15162	OCCNC1CCN(Cc2ccccc2)CC1
4.4	Datawarrior	0	-1	C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O	C[C@@]12CC(=O)N[C@]1(CCC(=O)[O-])C(=O)NC2=O	mol15163	C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O
8.1	Datawarrior	-1	-2	C[C@@]12CC(=O)N[C@]1(CCC(=O)[O-])C(=O)NC2=O	C[C@@]12CC(=O)[N-][C@]1(CCC(=O)O)C(=O)[N-]C2=O,C[C@@]12CC(=O)N[C@]1(CCC(=O)[O-])C(=O)[N-]C2=O,C[C@@]12CC(=O)[N-][C@]1(CCC(=O)[O-])C(=O)NC2=O	mol15163	C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O
10.45	Datawarrior	1	0	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12	O=[N+]([O-])c1cccc2c[n+](CCC[O-])ccc12,O=[N+]([O-])c1cccc2c[n+]([CH-]CCO)ccc12	mol15165	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12
10.4499998092651	QSARToolbox	1	0	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12	O=[N+]([O-])c1cccc2c[n+](CCC[O-])ccc12,O=[N+]([O-])c1cccc2c[n+]([CH-]CCO)ccc12	mol15165	O=[N+]([O-])c1cccc2c[n+](CCCO)ccc12
10.54	Datawarrior	0	-1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
5.88	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
5.8800001	OCHEM	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
5.88000011444092	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCCCC2)c1	O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCC2)c1,O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1	mol15166	O=[N+]([O-])c1ccc(O)c(CN2CCCCC2)c1
10.89	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)[N-]Cc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
2.25	Datawarrior	1	0	Nc1ccc(S(=O)(=O)[NH2+]Cc2ccco2)cc1,[NH3+]c1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
2.26	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]Cc2ccco2)cc1,[NH3+]c1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
10.88	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1	Nc1ccc(S(=O)(=O)[N-]Cc2ccco2)cc1	mol15167	Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
3.39	Datawarrior	2	1	COc1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,COc1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,COc1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,COc1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1	COc1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1	mol15168	COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1
3.39000010490417	QSARToolbox	2	1	COc1ccc(/N=[NH+]/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2[NH3+])cc1,COc1ccc(/N=[NH+]/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=[NH+]/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/[NH+]=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2[NH3+])cc1,COc1ccc(/N=N/c2c([NH3+])[nH][nH+]c2N)cc1,COc1ccc(/[NH+]=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c([NH3+])n[nH]c2N)cc1,COc1ccc(/[NH+]=N/c2c(N)[nH][nH+]c2N)cc1	COc1ccc(/N=[NH+]/c2c(N)n[nH]c2N)cc1,COc1ccc(/N=N/c2c(N)n[nH]c2[NH3+])cc1,COc1ccc(/N=N/c2c(N)[nH][nH+]c2N)cc1,COc1ccc(/N=N/c2c([NH3+])n[nH]c2N)cc1	mol15168	COc1ccc(/N=N/c2c(N)n[nH]c2N)cc1
3.33	Datawarrior	0	-1	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1	O=N[N-]c1nc([N+](=O)[O-])nn1-c1ccccc1	mol15169	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1
3.3299999	OCHEM	0	-1	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1	O=N[N-]c1nc([N+](=O)[O-])nn1-c1ccccc1	mol15169	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1
3.32999992370605	QSARToolbox	0	-1	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1	O=N[N-]c1nc([N+](=O)[O-])nn1-c1ccccc1	mol15169	O=NNc1nc([N+](=O)[O-])nn1-c1ccccc1
10.97	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(F)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(F)cc2)cc1	mol15170	Cc1ccc(C(=S)Nc2ccc(F)cc2)cc1
10.63	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2cccc(F)c2)cc1	Cc1ccc(C(=S)[N-]c2cccc(F)c2)cc1	mol15171	Cc1ccc(C(=S)Nc2cccc(F)c2)cc1
11.18	Datawarrior	0	-1	Cc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	Cc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol15172	Cc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.89	Datawarrior	0	-1	Cc1ccc(NC(=S)c2cccc(Br)c2)cc1	Cc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol15173	Cc1ccc(NC(=S)c2cccc(Br)c2)cc1
10.8	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Cl)cc2)cc1	mol15174	Cc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1
10.81	Datawarrior	0	-1	Cc1ccc(C(=S)Nc2ccc(Br)cc2)cc1	Cc1ccc(C(=S)[N-]c2ccc(Br)cc2)cc1	mol15175	Cc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
10.79	Datawarrior	0	-1	Cc1cccc(C)c1NC(=S)c1ccccc1	Cc1cccc(C)c1[N-]C(=S)c1ccccc1	mol15176	Cc1cccc(C)c1NC(=S)c1ccccc1
10.789999961853	QSARToolbox	0	-1	Cc1cccc(C)c1NC(=S)c1ccccc1	Cc1cccc(C)c1[N-]C(=S)c1ccccc1	mol15176	Cc1cccc(C)c1NC(=S)c1ccccc1
9.96	Datawarrior	0	-1	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1	S=C([N-]c1ccc(Cl)c(Cl)c1)c1ccccc1	mol15177	S=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1
10.41	Datawarrior	0	-1	Fc1ccc(NC(=S)c2ccc(Cl)cc2)cc1	Fc1ccc([N-]C(=S)c2ccc(Cl)cc2)cc1	mol15178	Fc1ccc(NC(=S)c2ccc(Cl)cc2)cc1
10.16	Datawarrior	0	-1	Fc1cccc(NC(=S)c2ccc(Cl)cc2)c1	Fc1cccc([N-]C(=S)c2ccc(Cl)cc2)c1	mol15179	Fc1cccc(NC(=S)c2ccc(Cl)cc2)c1
10.1	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1cccc(Br)c1	S=C([N-]c1ccc(Cl)cc1)c1cccc(Br)c1	mol15180	S=C(Nc1ccc(Cl)cc1)c1cccc(Br)c1
10.32	Datawarrior	0	-1	Fc1ccc(NC(=S)c2cccc(Br)c2)cc1	Fc1ccc([N-]C(=S)c2cccc(Br)c2)cc1	mol15181	Fc1ccc(NC(=S)c2cccc(Br)c2)cc1
9.96	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1cccc(Br)c1	S=C([N-]c1ccc(Br)cc1)c1cccc(Br)c1	mol15182	S=C(Nc1ccc(Br)cc1)c1cccc(Br)c1
10.01	Datawarrior	0	-1	Fc1cccc(NC(=S)c2cccc(Br)c2)c1	Fc1cccc([N-]C(=S)c2cccc(Br)c2)c1	mol15183	Fc1cccc(NC(=S)c2cccc(Br)c2)c1
10.25	Datawarrior	0	-1	S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol15184	S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
10.24	Datawarrior	0	-1	S=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1	S=C([N-]c1ccc(Br)cc1)c1ccc(Cl)cc1	mol15185	S=C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1
5.14	Datawarrior	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
9.23	Datawarrior	0	-1	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	CC(=Nc1ccccc1[O-])c1ccccc1O,CC(=[NH+]c1ccccc1[O-])c1ccccc1[O-],CC(=Nc1ccccc1O)c1ccccc1[O-]	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
9.2299995	OCHEM	0	-1	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	CC(=Nc1ccccc1[O-])c1ccccc1O,CC(=[NH+]c1ccccc1[O-])c1ccccc1[O-],CC(=Nc1ccccc1O)c1ccccc1[O-]	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
5.1399999	OCHEM	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
4.6399998664856	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
4.96000003814697	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
10.0	Datawarrior	0	-1	O=C(/C(=N\O)c1ccccc1)c1ccccc1	O=C(/C(=N\[O-])c1ccccc1)c1ccccc1	mol15187	O=C(/C(=N\O)c1ccccc1)c1ccccc1
8.8	Datawarrior	0	-1	O=C(/C(=N/O)c1ccccc1)c1ccccc1	O=C(/C(=N/[O-])c1ccccc1)c1ccccc1	mol15188	O=C(/C(=N/O)c1ccccc1)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	O=C(/C(=N/O)c1ccccc1)c1ccccc1	O=C(/C(=N/[O-])c1ccccc1)c1ccccc1	mol15188	O=C(/C(=N/O)c1ccccc1)c1ccccc1
8.9	Datawarrior	0	-1	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O,CC1=CC(=[NH+]c2ccc([O-])cc2)C=C(C)C1=O	CC1=CC(=Nc2ccc([O-])cc2)C=C(C)C1=O	mol15189	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O
8.8999996	OCHEM	0	-1	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O,CC1=CC(=[NH+]c2ccc([O-])cc2)C=C(C)C1=O	CC1=CC(=Nc2ccc([O-])cc2)C=C(C)C1=O	mol15189	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O
8.89999961853027	QSARToolbox	0	-1	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O,CC1=CC(=[NH+]c2ccc([O-])cc2)C=C(C)C1=O	CC1=CC(=Nc2ccc([O-])cc2)C=C(C)C1=O	mol15189	CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O
10.0	Datawarrior	0	-1	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O,Cc1cc([NH2+]c2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1O	Cc1cc(Nc2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1[O-],Cc1cc(Nc2ccc([O-])cc2)cc(C)c1O	mol15190	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O
10.9	Datawarrior	-1	-2	Cc1cc(Nc2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1[O-],Cc1cc(Nc2ccc([O-])cc2)cc(C)c1O	Cc1cc(Nc2ccc([O-])cc2)cc(C)c1[O-]	mol15190	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O
10.45	OCHEM	-1	-2	Cc1cc(Nc2ccc(O)cc2)cc(C)c1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)cc(C)c1[O-],Cc1cc(Nc2ccc([O-])cc2)cc(C)c1O	Cc1cc(Nc2ccc([O-])cc2)cc(C)c1[O-]	mol15190	Cc1cc(Nc2ccc(O)cc2)cc(C)c1O
4.47	Datawarrior	0	-1	O=C(O)c1ccc(/N=C/c2ccccc2)cc1,O=C([O-])c1ccc(/[NH+]=C/c2ccccc2)cc1	O=C([O-])c1ccc(/N=C/c2ccccc2)cc1	mol15191	O=C(O)c1ccc(/N=C/c2ccccc2)cc1
1.97	Datawarrior	1	0	O=C(O)c1ccc(/[NH+]=C/c2ccccc2)cc1	O=C(O)c1ccc(/N=C/c2ccccc2)cc1,O=C([O-])c1ccc(/[NH+]=C/c2ccccc2)cc1	mol15191	O=C(O)c1ccc(/N=C/c2ccccc2)cc1
8.61	Datawarrior	1	0	CC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15192	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.6099997	OCHEM	1	0	CC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15192	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.60999965667725	QSARToolbox	1	0	CC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15192	CC(=O)C1(c2cccc(O)c2)CCN(C)CC1
7.26	Datawarrior	1	0	O=C(CCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCN1CCOCC1)c1ccccc1	mol15193	O=C(CCCN1CCOCC1)c1ccccc1
7.2600002	OCHEM	1	0	O=C(CCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCN1CCOCC1)c1ccccc1	mol15193	O=C(CCCN1CCOCC1)c1ccccc1
7.26000022888184	QSARToolbox	1	0	O=C(CCC[NH+]1CCOCC1)c1ccccc1	O=C(CCCN1CCOCC1)c1ccccc1	mol15193	O=C(CCCN1CCOCC1)c1ccccc1
7.54	Datawarrior	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
7.5	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
7.57999992370606	QSARToolbox	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
7.58	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(F)c1)c1ccccc1	O=S(=O)([N-]c1cccc(F)c1)c1ccccc1	mol15194	O=S(=O)(Nc1cccc(F)c1)c1ccccc1
7.78	Datawarrior	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
7.7800002	OCHEM	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
7.80000019073486	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
7.75	QSARToolbox	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
7.8	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Br)cc1)c1ccccc1	mol15195	O=S(=O)(Nc1ccc(Br)cc1)c1ccccc1
8.48	Datawarrior	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
8.4799995	OCHEM	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
8.44999980926514	QSARToolbox	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
8.47	AttenGpKa training set	0	-1	Cc1cccc(NS(=O)(=O)c2ccccc2)c1	Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1	mol15196	Cc1cccc(NS(=O)(=O)c2ccccc2)c1
6.8	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)c1cccc(Br)c1	O=C(CCN1CCOCC1)c1cccc(Br)c1	mol15197	O=C(CCN1CCOCC1)c1cccc(Br)c1
6.8000002	OCHEM	1	0	O=C(CC[NH+]1CCOCC1)c1cccc(Br)c1	O=C(CCN1CCOCC1)c1cccc(Br)c1	mol15197	O=C(CCN1CCOCC1)c1cccc(Br)c1
6.80000019073486	QSARToolbox	1	0	O=C(CC[NH+]1CCOCC1)c1cccc(Br)c1	O=C(CCN1CCOCC1)c1cccc(Br)c1	mol15197	O=C(CCN1CCOCC1)c1cccc(Br)c1
4.84	Datawarrior	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
8.83	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
4.8400002	OCHEM	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
8.8299999	OCHEM	0	-1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
4.84000015258789	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1	mol15198	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1
8.23	Datawarrior	0	-1	[O-]c1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	[O-]c1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	mol15199	Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1
4.915	Datawarrior	1	0	Oc1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1	[O-]c1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	mol15199	Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1
8.2299995	OCHEM	0	-1	[O-]c1c(Cl)c(Cl)cc(Cl)c1C[NH+]1CCOCC1,Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	[O-]c1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1	mol15199	Oc1c(Cl)c(Cl)cc(Cl)c1CN1CCOCC1
7.72	Datawarrior	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(Cl)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1	mol15200	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1
7.7199998	OCHEM	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(Cl)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1	mol15200	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1
7.71999979019165	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(Cl)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1	mol15200	C[Si](C)(C)OC1CN(Cc2ccc(Cl)cc2)C1
7.91	Datawarrior	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(F)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1	mol15201	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1
7.9099998	OCHEM	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(F)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1	mol15201	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1
7.90999984741211	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](Cc2ccc(F)cc2)C1	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1	mol15201	C[Si](C)(C)OC1CN(Cc2ccc(F)cc2)C1
8.24	Datawarrior	1	0	Cc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol15202	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
8.2399998	OCHEM	1	0	Cc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol15202	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
8.23999977111816	QSARToolbox	1	0	Cc1ccc(C[NH+]2CC(O[Si](C)(C)C)C2)cc1	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1	mol15202	Cc1ccc(CN2CC(O[Si](C)(C)C)C2)cc1
7.82	Datawarrior	1	0	C[C@H](c1ccccc1)[NH+]1CC(O[Si](C)(C)C)C1	C[C@H](c1ccccc1)N1CC(O[Si](C)(C)C)C1	mol15203	CC(c1ccccc1)N1CC(O[Si](C)(C)C)C1
7.8200002	OCHEM	1	0	C[C@H](c1ccccc1)[NH+]1CC(O[Si](C)(C)C)C1	C[C@H](c1ccccc1)N1CC(O[Si](C)(C)C)C1	mol15203	CC(c1ccccc1)N1CC(O[Si](C)(C)C)C1
7.82000017166138	QSARToolbox	1	0	C[C@H](c1ccccc1)[NH+]1CC(O[Si](C)(C)C)C1	C[C@H](c1ccccc1)N1CC(O[Si](C)(C)C)C1	mol15203	CC(c1ccccc1)N1CC(O[Si](C)(C)C)C1
11.27	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccccc2)cc1	COc1ccc(C(=S)[N-]c2ccccc2)cc1	mol15204	COc1ccc(C(=S)Nc2ccccc2)cc1
10.8900003433228	QSARToolbox	0	-1	COc1ccc(C(=S)Nc2ccccc2)cc1	COc1ccc(C(=S)[N-]c2ccccc2)cc1	mol15204	COc1ccc(C(=S)Nc2ccccc2)cc1
5.06	Datawarrior	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
10.32	Datawarrior	0	-1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
5.0599999	OCHEM	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
5.05999994277954	QSARToolbox	1	0	Oc1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1	[O-]c1c(Cl)cc(Cl)c(Cl)c1C[NH+]1CCCCC1,Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	mol15205	Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1
10.06	Datawarrior	0	-1	C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])nc2NC1	C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)nc2NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1
1.45	Datawarrior	2	1	C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(nc([NH3+])[nH+]c2O)NC1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)[nH+]c(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(nc(N)[nH+]c2O)NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH+]c2O)[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)[nH+]c2NC1	C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH+]c2O)NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1
8.85	Datawarrior	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
8.8500004	OCHEM	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
8.85000038146973	QSARToolbox	2	1	CN(C)CCC[NH2+]c1cc[nH+]c2ccccc12,C[NH+](C)CCC[NH2+]c1ccnc2ccccc12,C[NH+](C)CCCNc1cc[nH+]c2ccccc12	C[NH+](C)CCCNc1ccnc2ccccc12,CN(C)CCCNc1cc[nH+]c2ccccc12,CN(C)CCC[NH2+]c1ccnc2ccccc12	mol15207	CN(C)CCCNc1ccnc2ccccc12
4.4	Datawarrior	1	0	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1[NH3+],Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1N	mol15208	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N
6.7	Datawarrior	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
9.5	Datawarrior	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
6.75	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
6.6999998	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
6.84999990463257	QSARToolbox	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C[N-]S2(=O)=O	mol15209	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
10.07	Datawarrior	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.42	Datawarrior	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.84	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.78	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
10.13	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.76	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
9.95	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.4200001	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.75	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
9.88	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
7.9	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
7.0	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
0.0	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)[NH2+]CNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[NH2+]S2(=O)=O	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.53	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.84000015258789	QSARToolbox	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.0	QSARToolbox	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
9.86	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
8.74	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)NC[N-]S2(=O)=O	mol15210	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
5.93	Datawarrior	1	0	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	OCCN(CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
2.15	Datawarrior	2	1	OCC[NH+](CCO)Cc1[nH]c2ccccc2[nH+]1	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
5.9299998	OCHEM	1	0	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	OCCN(CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
5.92999982833862	QSARToolbox	1	0	OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1,OCC[NH+](CCO)Cc1nc2ccccc2[nH]1	OCCN(CCO)Cc1nc2ccccc2[nH]1	mol15211	OCCN(CCO)Cc1nc2ccccc2[nH]1
8.48	Datawarrior	2	1	[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol15212	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
8.73999977111816	QSARToolbox	2	1	[NH3+]CCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1	mol15212	NCCC[n+]1ccc2c([N+](=O)[O-])cccc2c1
9.2	Datawarrior	0	-1	CO[P@@](=O)(Nc1nccs1)c1ccc(N)cc1	CO[P@@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol15213	COP(=O)(Nc1nccs1)c1ccc(N)cc1
9.1999998	OCHEM	0	-1	CO[P@@](=O)(Nc1nccs1)c1ccc(N)cc1	CO[P@@](=O)([N-]c1nccs1)c1ccc(N)cc1	mol15213	COP(=O)(Nc1nccs1)c1ccc(N)cc1
7.0	Datawarrior	0	-1	Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N	Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1N	mol15214	Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N
7.3	Datawarrior	0	-1	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1	Cc1cc(N)ccc1S(=O)(=O)[N-]c1nccs1	mol15215	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1
7.3000002	OCHEM	0	-1	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1	Cc1cc(N)ccc1S(=O)(=O)[N-]c1nccs1	mol15215	Cc1cc(N)ccc1S(=O)(=O)Nc1nccs1
0.59	Datawarrior	1	0	Cc1ccnc(NS(=O)(=O)c2ccccc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccccc2)n1,Cc1cc[nH+]c(NS(=O)(=O)c2ccccc2)n1	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1	mol15216	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1
0.58999997	OCHEM	1	0	Cc1ccnc(NS(=O)(=O)c2ccccc2)[nH+]1,Cc1ccnc([NH2+]S(=O)(=O)c2ccccc2)n1,Cc1cc[nH+]c(NS(=O)(=O)c2ccccc2)n1	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1	mol15216	Cc1ccnc(NS(=O)(=O)c2ccccc2)n1
0.77	Datawarrior	2	1	COc1ccc([O-])c(/[NH+]=[NH+]/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/[NH+]=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/[NH+]=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/N=[NH+]/c2[nH+]c(C)cs2)c1	COc1ccc([O-])c(/[NH+]=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/[NH+]=N/c2nc(C)cs2)c1,COc1ccc([O-])c(/N=[NH+]/c2[nH+]c(C)cs2)c1,COc1ccc([O-])c(/[NH+]=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/N=[NH+]/c2nc(C)cs2)c1,COc1ccc(O)c(/N=N/c2[nH+]c(C)cs2)c1	mol15217	COc1ccc(O)c(/N=N/c2nc(C)cs2)c1
7.98	Datawarrior	0	-1	COc1ccc([O-])c(/N=[NH+]/c2nc(C)cs2)c1,COc1ccc([O-])c(/N=N/c2[nH+]c(C)cs2)c1,COc1ccc(O)c(/N=N/c2nc(C)cs2)c1,COc1ccc([O-])c(/[NH+]=N/c2nc(C)cs2)c1	COc1ccc([O-])c(/N=N/c2nc(C)cs2)c1	mol15217	COc1ccc(O)c(/N=N/c2nc(C)cs2)c1
8.2	Datawarrior	0	-1	CCOC(=O)Nc1nnc(-c2ccccc2)s1	CCOC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15218	CCOC(=O)Nc1nnc(-c2ccccc2)s1
8.1999998	OCHEM	0	-1	CCOC(=O)Nc1nnc(-c2ccccc2)s1	CCOC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15218	CCOC(=O)Nc1nnc(-c2ccccc2)s1
6.95	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)c(Cl)c1	mol15219	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1
6.9499998	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)c(Cl)c1	mol15219	Nc1ccc(S(=O)(=O)Nc2nccs2)c(Cl)c1
6.6	Datawarrior	0	-1	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1	mol15220	O=c1cnn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1
1.82	Datawarrior	1	0	O=C(N/[NH+]=C/c1ccccc1)c1ccncc1,O=C(N/N=C/c1ccccc1)c1cc[nH+]cc1	O=C(N/N=C/c1ccccc1)c1ccncc1	mol15221	O=C(N/N=C/c1ccccc1)c1ccncc1
1.82000005245209	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccccc1)c1ccncc1,O=C(N/N=C/c1ccccc1)c1cc[nH+]cc1	O=C(N/N=C/c1ccccc1)c1ccncc1	mol15221	O=C(N/N=C/c1ccccc1)c1ccncc1
9.2	Datawarrior	0	-1	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	CCCc1c(C)[n-]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
7.18	Datawarrior	1	0	CCCc1c(C)[nH]n(C2CC[NH+](C)CC2)c1=O	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
7.1799998	OCHEM	1	0	CCCc1c(C)[nH]n(C2CC[NH+](C)CC2)c1=O	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
9.1999998	OCHEM	0	-1	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O	CCCc1c(C)[n-]n(C2CCN(C)CC2)c1=O	mol15222	CCCc1c(C)[nH]n(C2CCN(C)CC2)c1=O
4.03	Datawarrior	1	0	O=C(NNc1ccc(Br)cc1)c1cc[nH+]cc1,O=C(N[NH2+]c1ccc(Br)cc1)c1ccncc1	O=C(NNc1ccc(Br)cc1)c1ccncc1	mol15223	O=C(NNc1ccc(Br)cc1)c1ccncc1
4.0300002	OCHEM	1	0	O=C(NNc1ccc(Br)cc1)c1cc[nH+]cc1,O=C(N[NH2+]c1ccc(Br)cc1)c1ccncc1	O=C(NNc1ccc(Br)cc1)c1ccncc1	mol15223	O=C(NNc1ccc(Br)cc1)c1ccncc1
5.37	Datawarrior	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1,Cc1nnc([NH2+]S(=O)(=O)c2ccc([O-])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc([O-])cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1	mol15224	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
8.81	Datawarrior	-1	-2	Cc1nnc(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1	Cc1nnc([N-]S(=O)(=O)c2ccc([O-])cc2)s1	mol15224	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
5.3699999	OCHEM	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1,Cc1nnc([NH2+]S(=O)(=O)c2ccc([O-])cc2)s1,Cc1n[nH+]c(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1[nH+]nc(NS(=O)(=O)c2ccc([O-])cc2)s1	Cc1nnc(NS(=O)(=O)c2ccc([O-])cc2)s1,Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1	mol15224	Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1
6.37	Datawarrior	0	-1	O=S(=O)(Nc1nccc[nH+]1)c1ccc([O-])cc1,O=S(=O)(Nc1ncccn1)c1ccc(O)cc1,O=S(=O)([NH2+]c1ncccn1)c1ccc([O-])cc1	O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1,O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1	mol15225	O=S(=O)(Nc1ncccn1)c1ccc(O)cc1
9.0	Datawarrior	-1	-2	O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1,O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1	O=S(=O)([N-]c1ncccn1)c1ccc([O-])cc1	mol15225	O=S(=O)(Nc1ncccn1)c1ccc(O)cc1
6.3699999	OCHEM	0	-1	O=S(=O)(Nc1nccc[nH+]1)c1ccc([O-])cc1,O=S(=O)(Nc1ncccn1)c1ccc(O)cc1,O=S(=O)([NH2+]c1ncccn1)c1ccc([O-])cc1	O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1,O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1	mol15225	O=S(=O)(Nc1ncccn1)c1ccc(O)cc1
4.38	Datawarrior	0	-1	CC(C)CCOc1ccccc1/C=C\C(=O)O	CC(C)CCOc1ccccc1/C=C\C(=O)[O-]	mol15226	CC(C)CCOc1ccccc1/C=C\C(=O)O
4.38000011444092	QSARToolbox	0	-1	CC(C)CCOc1ccccc1/C=C\C(=O)O	CC(C)CCOc1ccccc1/C=C\C(=O)[O-]	mol15226	CC(C)CCOc1ccccc1/C=C\C(=O)O
4.85	Datawarrior	0	-1	CC(C)CCOc1ccccc1/C=C/C(=O)O	CC(C)CCOc1ccccc1/C=C/C(=O)[O-]	mol15227	CC(C)CCOc1ccccc1/C=C/C(=O)O
4.84999990463257	QSARToolbox	0	-1	CC(C)CCOc1ccccc1/C=C/C(=O)O	CC(C)CCOc1ccccc1/C=C/C(=O)[O-]	mol15227	CC(C)CCOc1ccccc1/C=C/C(=O)O
11.87	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1cccc(C)c1)C(C)=O	CCOC(=O)[C-](Cc1cccc(C)c1)C(C)=O,[CH2-]C(=O)[C@@H](Cc1cccc(C)c1)C(=O)OCC	mol15228	CCOC(=O)C(Cc1cccc(C)c1)C(C)=O
11.88	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1ccc(C)cc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccc(C)cc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccc(C)cc1)C(C)=O	mol15229	CCOC(=O)C(Cc1ccc(C)cc1)C(C)=O
3.42	Datawarrior	0	-1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol15230	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
3.42000007629395	QSARToolbox	0	-1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol15230	CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1
6.19	Datawarrior	0	-1	N#CC(C#N)C(c1ccccc1)C(C#N)C#N	N#C[C-](C#N)C(c1ccccc1)C(C#N)C#N	mol15232	N#CC(C#N)C(c1ccccc1)C(C#N)C#N
6.1900001	OCHEM	0	-1	N#CC(C#N)C(c1ccccc1)C(C#N)C#N	N#C[C-](C#N)C(c1ccccc1)C(C#N)C#N	mol15232	N#CC(C#N)C(c1ccccc1)C(C#N)C#N
6.19000005722046	QSARToolbox	0	-1	N#CC(C#N)C(c1ccccc1)C(C#N)C#N	N#C[C-](C#N)C(c1ccccc1)C(C#N)C#N	mol15232	N#CC(C#N)C(c1ccccc1)C(C#N)C#N
4.53	Datawarrior	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.5300002	OCHEM	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.53000020980835	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.53999996185303	QSARToolbox	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
4.54	AttenGpKa training set	1	0	Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C,Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C,Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C	mol15234	Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
7.08	Datawarrior	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.64	Datawarrior	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
9.53	Datawarrior	0	-1	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
7.04	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.6400001	OCHEM	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
9.5299997	OCHEM	0	-1	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
2.65000009536743	QSARToolbox	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O	mol15236	Cn1cncc1CC(NC(=O)CCN)C(=O)O
3.15	Datawarrior	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
3.1500001	OCHEM	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
3.15000009536743	QSARToolbox	1	0	CS(=O)(=O)[NH2+]c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)O)cc1	CS(=O)(=O)Nc1ccc(C[C@@H](N)C(=O)O)cc1,CS(=O)(=O)Nc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,CS(=O)(=O)[NH2+]c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol15237	CS(=O)(=O)Nc1ccc(CC(N)C(=O)O)cc1
8.74	Datawarrior	1	0	CC[NH+](CC)CC(=O)N(C)c1ccccc1C	CCN(CC)CC(=O)N(C)c1ccccc1C	mol15238	CCN(CC)CC(=O)N(C)c1ccccc1C
8.7399998	OCHEM	1	0	CC[NH+](CC)CC(=O)N(C)c1ccccc1C	CCN(CC)CC(=O)N(C)c1ccccc1C	mol15238	CCN(CC)CC(=O)N(C)c1ccccc1C
8.01	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)cc(C)c1	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1	mol15239	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1
8.0100002	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)cc(C)c1	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1	mol15239	CCN(CC)CC(=O)Nc1cc(C)cc(C)c1
7.92	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)ccc1C	CCN(CC)CC(=O)Nc1cc(C)ccc1C	mol15240	CCN(CC)CC(=O)Nc1cc(C)ccc1C
7.9200001	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1cc(C)ccc1C	CCN(CC)CC(=O)Nc1cc(C)ccc1C	mol15240	CCN(CC)CC(=O)Nc1cc(C)ccc1C
7.72	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
8.01	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.94	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.928	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.89	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.63	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.95	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.7199998	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.86	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.9	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
8.5	Baltruschat ChEMBL	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.25	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.96999979019165	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.913333333	AttenGpKa training set	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	CCN(CC)CC(=O)Nc1c(C)cccc1C	mol61	CCN(CC)CC(=O)Nc1c(C)cccc1C
7.83	Datawarrior	1	0	Cc1cccc(C)c1NC(=O)C[NH2+]CC(C)C	Cc1cccc(C)c1NC(=O)CNCC(C)C	mol15241	Cc1cccc(C)c1NC(=O)CNCC(C)C
7.8299999	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[NH2+]CC(C)C	Cc1cccc(C)c1NC(=O)CNCC(C)C	mol15241	Cc1cccc(C)c1NC(=O)CNCC(C)C
8.04	Datawarrior	1	0	CCCC[NH2+]CC(=O)Nc1c(C)cccc1C	CCCCNCC(=O)Nc1c(C)cccc1C	mol15242	CCCCNCC(=O)Nc1c(C)cccc1C
7.95	Datawarrior	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
7.9499998	OCHEM	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
7.94999980926514	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
8.03999996185303	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(C)cc1C	CCN(CC)CC(=O)Nc1ccc(C)cc1C	mol15243	CCN(CC)CC(=O)Nc1ccc(C)cc1C
6.22	Datawarrior	1	0	CCCCCC/[NH+]=C/c1c(C)cnc(C)c1O,CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/N=C/c1c(C)c[nH+]c(C)c1O	CCCCCC/N=C/c1c(C)cnc(C)c1O,CCCCCC/N=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/[NH+]=C/c1c(C)cnc(C)c1[O-]	mol15244	CCCCCC/N=C/c1c(C)cnc(C)c1O
3.39	Datawarrior	2	1	CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1O	CCCCCC/[NH+]=C/c1c(C)cnc(C)c1O,CCCCCC/[NH+]=C/c1c(C)c[nH+]c(C)c1[O-],CCCCCC/N=C/c1c(C)c[nH+]c(C)c1O	mol15244	CCCCCC/N=C/c1c(C)cnc(C)c1O
8.13	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(F)cc1	mol15245	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1
8.1300001	OCHEM	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(F)cc1	mol15245	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1
8.13000011444092	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(F)cc1	mol15245	CCN(CC)C(=S)NC(=O)c1ccc(F)cc1
8.21	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(F)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(F)c1	mol15246	CCN(CC)C(=S)NC(=O)c1cccc(F)c1
8.21000003814697	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(F)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(F)c1	mol15246	CCN(CC)C(=S)NC(=O)c1cccc(F)c1
8.0	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(Cl)cc1	mol15247	CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1
8.36	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(C)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(C)c1	mol15248	CCN(CC)C(=S)NC(=O)c1cccc(C)c1
8.3599997	OCHEM	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(C)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(C)c1	mol15248	CCN(CC)C(=S)NC(=O)c1cccc(C)c1
8.35999965667725	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1cccc(C)c1	CCN(CC)C(=S)[N-]C(=O)c1cccc(C)c1	mol15248	CCN(CC)C(=S)NC(=O)c1cccc(C)c1
8.77	Datawarrior	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(C)cc1	mol15249	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1
8.7700005	OCHEM	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(C)cc1	mol15249	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1
8.77000045776367	QSARToolbox	0	-1	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1	CCN(CC)C(=S)[N-]C(=O)c1ccc(C)cc1	mol15249	CCN(CC)C(=S)NC(=O)c1ccc(C)cc1
7.9	Datawarrior	1	0	C[C@@H](O)CN(CC[NH+]1CCOCC1)C[C@@H](C)O,C[C@@H](O)C[NH+](CCN1CCOCC1)C[C@@H](C)O	C[C@@H](O)CN(CCN1CCOCC1)C[C@@H](C)O	mol3944	CC(O)CN(CCN1CCOCC1)CC(C)O
7.9000001	OCHEM	1	0	C[C@@H](O)CN(CC[NH+]1CCOCC1)C[C@@H](C)O,C[C@@H](O)C[NH+](CCN1CCOCC1)C[C@@H](C)O	C[C@@H](O)CN(CCN1CCOCC1)C[C@@H](C)O	mol3944	CC(O)CN(CCN1CCOCC1)CC(C)O
5.02	Datawarrior	0	-1	CC[C@](C)(O)c1cnc(CC(C)C)c(O)[n+]1[O-],CC[C@](C)(O)c1cnc(CC(C)C)c([O-])[n+]1O,CC[C@](C)(O)c1c[nH+]c(CC(C)C)c([O-])[n+]1[O-]	CC[C@](C)(O)c1cnc(CC(C)C)c([O-])[n+]1[O-]	mol15250	CCC(C)(O)c1cnc(CC(C)C)c(O)[n+]1[O-]
9.47	Datawarrior	1	0	CCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCNCc1ccc(C)cc1	mol15251	CCCCCCCCNCc1ccc(C)cc1
9.4700003	OCHEM	1	0	CCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCNCc1ccc(C)cc1	mol15251	CCCCCCCCNCc1ccc(C)cc1
4.56	Datawarrior	1	0	CCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCNc1ccccc1	mol15252	CCCCCCCCCCNc1ccccc1
4.5599999	OCHEM	1	0	CCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCNc1ccccc1	mol15252	CCCCCCCCCCNc1ccccc1
4.55999994277954	QSARToolbox	1	0	CCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCNc1ccccc1	mol15252	CCCCCCCCCCNc1ccccc1
4.7	Datawarrior	0	-1	O=C(O)CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)NOCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
10.2	Datawarrior	-1	-2	O=C([O-])CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)[N-]OCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
4.6999998	OCHEM	0	-1	O=C(O)CCCC(=O)NOCc1ccccc1	O=C([O-])CCCC(=O)NOCc1ccccc1	mol11729	O=C(O)CCCC(=O)NOCc1ccccc1
4.4	Datawarrior	0	-1	C=C(C)/C=C(/C(=O)O)c1ccc([N+](=O)[O-])cc1	C=C(C)/C=C(/C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol15253	C=C(C)/C=C(/C(=O)O)c1ccc([N+](=O)[O-])cc1
9.54	Datawarrior	0	-1	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O,CC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15254	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
9.53999996185303	QSARToolbox	0	-1	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O,CC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15254	CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
2.96	Datawarrior	0	-1	CC[NH+](CC)S(=O)(=O)c1ccccc1C(=O)[O-],CCN(CC)S(=O)(=O)c1ccccc1C(=O)O	CCN(CC)S(=O)(=O)c1ccccc1C(=O)[O-]	mol15255	CCN(CC)S(=O)(=O)c1ccccc1C(=O)O
2.96000003814697	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1ccccc1C(=O)[O-],CCN(CC)S(=O)(=O)c1ccccc1C(=O)O	CCN(CC)S(=O)(=O)c1ccccc1C(=O)[O-]	mol15255	CCN(CC)S(=O)(=O)c1ccccc1C(=O)O
4.1	Datawarrior	1	0	CCOCC[NH+](CCOCC)c1ccccc1	CCOCCN(CCOCC)c1ccccc1	mol15256	CCOCCN(CCOCC)c1ccccc1
4.0999999	OCHEM	1	0	CCOCC[NH+](CCOCC)c1ccccc1	CCOCCN(CCOCC)c1ccccc1	mol15256	CCOCCN(CCOCC)c1ccccc1
4.09999990463257	QSARToolbox	1	0	CCOCC[NH+](CCOCC)c1ccccc1	CCOCCN(CCOCC)c1ccccc1	mol15256	CCOCCN(CCOCC)c1ccccc1
9.87	Datawarrior	1	0	Cc1ccc(OC(=O)CCCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCCN(C)C)cc1	mol15257	Cc1ccc(OC(=O)CCCCN(C)C)cc1
9.8699999	OCHEM	1	0	Cc1ccc(OC(=O)CCCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCCN(C)C)cc1	mol15257	Cc1ccc(OC(=O)CCCCN(C)C)cc1
9.86999988555908	QSARToolbox	1	0	Cc1ccc(OC(=O)CCCC[NH+](C)C)cc1	Cc1ccc(OC(=O)CCCCN(C)C)cc1	mol15257	Cc1ccc(OC(=O)CCCCN(C)C)cc1
7.0	Datawarrior	0	-1	Cc1cccc(CCCCCCCC(=O)[O-])[nH+]1,Cc1cccc(CCCCCCCC(=O)O)n1	Cc1cccc(CCCCCCCC(=O)[O-])n1	mol15258	Cc1cccc(CCCCCCCC(=O)O)n1
4.6	Datawarrior	1	0	Cc1cccc(CCCCCCCC(=O)O)[nH+]1	Cc1cccc(CCCCCCCC(=O)[O-])[nH+]1,Cc1cccc(CCCCCCCC(=O)O)n1	mol15258	Cc1cccc(CCCCCCCC(=O)O)n1
4.5999999	OCHEM	1	0	Cc1cccc(CCCCCCCC(=O)O)[nH+]1	Cc1cccc(CCCCCCCC(=O)[O-])[nH+]1,Cc1cccc(CCCCCCCC(=O)O)n1	mol15258	Cc1cccc(CCCCCCCC(=O)O)n1
3.77	Datawarrior	0	-1	CC(=O)Oc1ccccc1C(=O)NCC(=O)O	CC(=O)Oc1ccccc1C(=O)NCC(=O)[O-]	mol15259	CC(=O)Oc1ccccc1C(=O)NCC(=O)O
3.76999998092651	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)NCC(=O)O	CC(=O)Oc1ccccc1C(=O)NCC(=O)[O-]	mol15259	CC(=O)Oc1ccccc1C(=O)NCC(=O)O
2.1	Datawarrior	1	0	COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)O)c1	COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)O)c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)O)c1,COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
8.3	Datawarrior	0	-1	COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)O)c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)O)c1,COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)[O-])c1	COc1ccc([O-])c(CN[C@@H](CO)C(=O)O)c1,COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
10.4	Datawarrior	-1	-2	COc1ccc([O-])c(CN[C@@H](CO)C(=O)O)c1,COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1	COc1ccc([O-])c(CN[C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
2.0999999	OCHEM	1	0	COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)O)c1	COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)O)c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)O)c1,COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
8.3000002	OCHEM	0	-1	COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)O)c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)O)c1,COc1ccc(O)c(C[NH2+][C@@H](CO)C(=O)[O-])c1	COc1ccc([O-])c(CN[C@@H](CO)C(=O)O)c1,COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
10.3999996185303	QSARToolbox	-1	-2	COc1ccc([O-])c(CN[C@@H](CO)C(=O)O)c1,COc1ccc([O-])c(C[NH2+][C@@H](CO)C(=O)[O-])c1,COc1ccc(O)c(CN[C@@H](CO)C(=O)[O-])c1	COc1ccc([O-])c(CN[C@@H](CO)C(=O)[O-])c1	mol15260	COc1ccc(O)c(CNC(CO)C(=O)O)c1
4.79	Datawarrior	0	-1	NC(=O)[C@@H](CCCCC(=O)O)c1ccccc1	NC(=O)[C@@H](CCCCC(=O)[O-])c1ccccc1	mol15261	NC(=O)C(CCCCC(=O)O)c1ccccc1
4.78999996185303	QSARToolbox	0	-1	NC(=O)[C@@H](CCCCC(=O)O)c1ccccc1	NC(=O)[C@@H](CCCCC(=O)[O-])c1ccccc1	mol15261	NC(=O)C(CCCCC(=O)O)c1ccccc1
3.75	Datawarrior	0	-1	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1	CC(=O)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1	mol15262	CC(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
6.0	Datawarrior	0	-1	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1	Cc1ccc([N-]N=C(C#N)C#N)c([N+](=O)[O-])c1	mol15264	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1
-0.78	Datawarrior	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)c([N+](=O)[O-])c1,Cc1ccc([NH2+]N=C(C#N)C#N)c([N+](=O)[O-])c1	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1	mol15264	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1
-0.77999997	OCHEM	1	0	Cc1ccc(N[NH+]=C(C#N)C#N)c([N+](=O)[O-])c1,Cc1ccc([NH2+]N=C(C#N)C#N)c([N+](=O)[O-])c1	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1	mol15264	Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1
2.5	Datawarrior	2	1	[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O,[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	mol15266	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O
6.0	Datawarrior	1	0	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)O,[NH3+][C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	mol15266	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O
9.5	Datawarrior	0	-1	N[C@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O,N[C@@H](CCCCN1C(=O)C[C@H]([NH3+])C1=O)C(=O)[O-]	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)[O-]	mol15266	N[C@@H](CCCCN1C(=O)C[C@H](N)C1=O)C(=O)O
11.5	Datawarrior	1	0	Cc1ccc(S(=O)(=O)[NH+](C)CCC(=N)N)cc1,Cc1ccc(S(=O)(=O)N(C)CCC(N)=[NH2+])cc1	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1	mol15267	Cc1ccc(S(=O)(=O)N(C)CCC(=N)N)cc1
11.9	Datawarrior	0	-1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	CNC(=[N-])CCNS(=O)(=O)c1ccc(C)cc1,CNC(=N)CC[N-]S(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
10.02	Datawarrior	1	0	CNC(=N)CC[NH2+]S(=O)(=O)c1ccc(C)cc1,CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
10.0200004577637	QSARToolbox	1	0	CNC(=N)CC[NH2+]S(=O)(=O)c1ccc(C)cc1,CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
10.2	AttenGpKa training set	1	0	CNC(=N)CC[NH2+]S(=O)(=O)c1ccc(C)cc1,CNC(=[NH2+])CCNS(=O)(=O)c1ccc(C)cc1	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1	mol15268	CNC(=N)CCNS(=O)(=O)c1ccc(C)cc1
6.0	Datawarrior	0	-1	O=CC1c2ccccc2C(=O)c2ccccc21	O=C[c-]1c2ccccc2c(=O)c2ccccc21	mol15269	O=CC1c2ccccc2C(=O)c2ccccc21
4.18	Datawarrior	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
4.1799998	OCHEM	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
5.56	AttenGpKa training set	0	-1	O=C(O)c1ccc2cc3ccccc3cc2c1	O=C([O-])c1ccc2cc3ccccc3cc2c1	mol15271	O=C(O)c1ccc2cc3ccccc3cc2c1
3.7	Datawarrior	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.68	OCHEM	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.69000005722046	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.72000002861023	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.6800000667572	QSARToolbox	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
5.403333333	AttenGpKa training set	0	-1	O=C(O)c1cccc2cc3ccccc3cc12	O=C([O-])c1cccc2cc3ccccc3cc12	mol15272	O=C(O)c1cccc2cc3ccccc3cc12
3.65	Datawarrior	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
3.6500001	OCHEM	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
3.65000009536743	QSARToolbox	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
4.018	AttenGpKa training set	0	-1	O=C(O)c1c2ccccc2cc2ccccc12	O=C([O-])c1c2ccccc2cc2ccccc12	mol15273	O=C(O)c1c2ccccc2cc2ccccc12
9.38	Datawarrior	0	-1	Oc1ccc2cccc(-c3ccccc3)c2c1	[O-]c1ccc2cccc(-c3ccccc3)c2c1	mol15274	Oc1ccc2cccc(-c3ccccc3)c2c1
9.3800001	OCHEM	0	-1	Oc1ccc2cccc(-c3ccccc3)c2c1	[O-]c1ccc2cccc(-c3ccccc3)c2c1	mol15274	Oc1ccc2cccc(-c3ccccc3)c2c1
9.38000011444092	QSARToolbox	0	-1	Oc1ccc2cccc(-c3ccccc3)c2c1	[O-]c1ccc2cccc(-c3ccccc3)c2c1	mol15274	Oc1ccc2cccc(-c3ccccc3)c2c1
2.92	Datawarrior	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
1.09	OCHEM	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
2.9200001	OCHEM	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
2.92000007629395	QSARToolbox	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
2.93	AttenGpKa training set	0	-1	O=C(O)C1(O)c2ccccc2-c2ccccc21	O=C([O-])C1(O)c2ccccc2-c2ccccc21	mol667	O=C(O)C1(O)c2ccccc2-c2ccccc21
3.89	Datawarrior	0	-1	O=C(O)C1c2ccccc2Oc2ccccc21	O=C([O-])C1c2ccccc2Oc2ccccc21	mol15277	O=C(O)C1c2ccccc2Oc2ccccc21
3.8900001	OCHEM	0	-1	O=C(O)C1c2ccccc2Oc2ccccc21	O=C([O-])C1c2ccccc2Oc2ccccc21	mol15277	O=C(O)C1c2ccccc2Oc2ccccc21
3.85	AttenGpKa training set	0	-1	O=C(O)C1c2ccccc2Oc2ccccc21	O=C([O-])C1c2ccccc2Oc2ccccc21	mol15277	O=C(O)C1c2ccccc2Oc2ccccc21
2.07	Datawarrior	1	0	O=C1CSc2nc[nH+]c(N3CCOCC3)c2N1,O=C1CSc2ncnc([NH+]3CCOCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2N1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
10.37	Datawarrior	0	-1	O=C1CSc2ncnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2[N-]1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
2.0699999	OCHEM	1	0	O=C1CSc2nc[nH+]c(N3CCOCC3)c2N1,O=C1CSc2ncnc([NH+]3CCOCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2N1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
2.0699999332428	QSARToolbox	1	0	O=C1CSc2nc[nH+]c(N3CCOCC3)c2N1,O=C1CSc2ncnc([NH+]3CCOCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCOCC3)c2N1	O=C1CSc2ncnc(N3CCOCC3)c2N1	mol15278	O=C1CSc2ncnc(N3CCOCC3)c2N1
6.09	Datawarrior	0	-1	Cn1c[nH+]c2c1C(=O)c1ncnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1[nH+]cnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O	Cn1cnc2c1C(=O)c1ncnc([O-])c1C2=O	mol15279	Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O
6.0900002	OCHEM	0	-1	Cn1c[nH+]c2c1C(=O)c1ncnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1[nH+]cnc([O-])c1C2=O,Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O	Cn1cnc2c1C(=O)c1ncnc([O-])c1C2=O	mol15279	Cn1cnc2c1C(=O)c1ncnc(O)c1C2=O
8.2	Datawarrior	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(-c2ccccc2)nc2ccccc12	Nc1cc(-c2ccccc2)nc2ccccc12	mol15280	Nc1cc(-c2ccccc2)nc2ccccc12
8.1999998	OCHEM	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(-c2ccccc2)nc2ccccc12	Nc1cc(-c2ccccc2)nc2ccccc12	mol15280	Nc1cc(-c2ccccc2)nc2ccccc12
8.19999980926514	QSARToolbox	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(-c2ccccc2)nc2ccccc12	Nc1cc(-c2ccccc2)nc2ccccc12	mol15280	Nc1cc(-c2ccccc2)nc2ccccc12
10.29	Datawarrior	1	0	CN(C)c1ccc([C@@H]2C[NH+]3CCC2CC3)cc1,C[NH+](C)c1ccc([C@@H]2CN3CCC2CC3)cc1	CN(C)c1ccc([C@@H]2CN3CCC2CC3)cc1	mol4479	CN(C)c1ccc(C2CN3CCC2CC3)cc1
10.289999961853	QSARToolbox	1	0	CN(C)c1ccc([C@@H]2C[NH+]3CCC2CC3)cc1,C[NH+](C)c1ccc([C@@H]2CN3CCC2CC3)cc1	CN(C)c1ccc([C@@H]2CN3CCC2CC3)cc1	mol4479	CN(C)c1ccc(C2CN3CCC2CC3)cc1
10.27	Datawarrior	1	0	CN1CCC[NH+](C)c2cccc3cccc1c23	CN1CCCN(C)c2cccc3cccc1c23	mol15282	CN1CCCN(C)c2cccc3cccc1c23
10.2700004577637	QSARToolbox	1	0	CN1CCC[NH+](C)c2cccc3cccc1c23	CN1CCCN(C)c2cccc3cccc1c23	mol15282	CN1CCCN(C)c2cccc3cccc1c23
7.46	Datawarrior	1	0	CCc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol15283	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2
7.46000003814697	QSARToolbox	1	0	CCc1cc(Cl)n(C)c2[nH+]c3ccccc3c1-2	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2	mol15283	CCc1cc(Cl)n(C)c2nc3ccccc3c1-2
1.8	Datawarrior	1	0	O=C(c1ccccc1)n1c[nH+]c2ccccc21	O=C(c1ccccc1)n1cnc2ccccc21	mol15284	O=C(c1ccccc1)n1cnc2ccccc21
1.79999995231628	QSARToolbox	1	0	O=C(c1ccccc1)n1c[nH+]c2ccccc21	O=C(c1ccccc1)n1cnc2ccccc21	mol15284	O=C(c1ccccc1)n1cnc2ccccc21
1.96	Datawarrior	1	0	c1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol15285	c1ccc(-c2nnc(-c3ccccc3)o2)cc1
1.96000003814697	QSARToolbox	1	0	c1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol15285	c1ccc(-c2nnc(-c3ccccc3)o2)cc1
8.92	Datawarrior	0	-1	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	Cn1c(-c2ccccc2[O-])nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
5.76	Datawarrior	1	0	Cn1c(-c2ccccc2O)[nH+]c2ccccc21	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
5.7600002	OCHEM	1	0	Cn1c(-c2ccccc2O)[nH+]c2ccccc21	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
8.9200001	OCHEM	0	-1	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	Cn1c(-c2ccccc2[O-])nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
5.76000022888184	QSARToolbox	1	0	Cn1c(-c2ccccc2O)[nH+]c2ccccc21	Cn1c(-c2ccccc2[O-])[nH+]c2ccccc21,Cn1c(-c2ccccc2O)nc2ccccc21	mol15286	Cn1c(-c2ccccc2O)nc2ccccc21
8.3	Datawarrior	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol15287	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
8.3000002	OCHEM	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol15287	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
8.30000019073486	QSARToolbox	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol15287	O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1
7.26	Datawarrior	1	0	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.94	Datawarrior	3	2	c1c[nH+]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
6.15	Datawarrior	2	1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
7.2600002	OCHEM	1	0	c1c[nH]c(Cc2[nH]cc(Cc3c[nH]cn3)[nH+]2)n1,c1c[nH]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)n1,c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)n2)c[nH]1	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.94000005722046	QSARToolbox	3	2	c1c[nH+]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3[nH]cc[nH+]3)[nH+]2)c[nH]1,c1c[nH+]c(Cc2nc(Cc3c[nH]c[nH+]3)c[nH]2)[nH]1,c1c[nH]c(Cc2[nH]cc(Cc3c[nH]c[nH+]3)[nH+]2)n1	mol15288	c1c[nH]c(Cc2nc(Cc3c[nH]cn3)c[nH]2)n1
3.55	Datawarrior	0	-1	O=C(O)Cn1c2ccccc2c2ccccc21	O=C([O-])Cn1c2ccccc2c2ccccc21	mol15289	O=C(O)Cn1c2ccccc2c2ccccc21
0.84	Datawarrior	1	0	c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15290	c1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.83999997	OCHEM	1	0	c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15290	c1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.839999973773956	QSARToolbox	1	0	c1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	c1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15290	c1ccc(-c2cnc(-c3ccccc3)o2)cc1
7.65	Datawarrior	1	0	Cc1ccc2[nH+]c(C)c3c(c2c1)O[C@H](C)[C@@H]3C	Cc1ccc2nc(C)c3c(c2c1)O[C@H](C)[C@@H]3C	mol15291	Cc1ccc2nc(C)c3c(c2c1)OC(C)C3C
7.6500001	OCHEM	1	0	Cc1ccc2[nH+]c(C)c3c(c2c1)O[C@H](C)[C@@H]3C	Cc1ccc2nc(C)c3c(c2c1)O[C@H](C)[C@@H]3C	mol15291	Cc1ccc2nc(C)c3c(c2c1)OC(C)C3C
7.65000009536743	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)c3c(c2c1)O[C@H](C)[C@@H]3C	Cc1ccc2nc(C)c3c(c2c1)O[C@H](C)[C@@H]3C	mol15291	Cc1ccc2nc(C)c3c(c2c1)OC(C)C3C
9.01	Datawarrior	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
9.0100002	OCHEM	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
8.9399995803833	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
9.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2	O=[N+]([O-])c1ccc2c(c1)Cc1cc([O-])ccc1-2	mol15292	O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
4.09	Datawarrior	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
-1.0	Datawarrior	2	1	c1ccc(CNc2nc[nH+]c3[nH]c[nH+]c23)cc1,c1ccc(C[NH2+]c2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]c[nH+]c23)cc1,c1ccc(C[NH2+]c2nc[nH+]c3[nH]cnc23)cc1,c1ccc(C[NH2+]c2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2[nH+]c[nH+]c3[nH]cnc23)cc1	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
4.0900002	OCHEM	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
4.16	AttenGpKa training set	1	0	c1ccc(C[NH2+]c2ncnc3[nH]cnc23)cc1,c1ccc(CNc2[nH+]cnc3[nH]cnc23)cc1,c1ccc(CNc2ncnc3[nH]c[nH+]c23)cc1,c1ccc(CNc2nc[nH+]c3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
9.56	AttenGpKa training set	0	-1	c1ccc(CNc2ncnc3[nH]cnc23)cc1	c1ccc(CNc2ncnc3[n-]cnc23)cc1	mol15293	c1ccc(CNc2ncnc3[nH]cnc23)cc1
5.3	Datawarrior	1	0	Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1	Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15294	Cc1cn2nc(-c3ccccc3)cc(C)c2n1
5.3000002	OCHEM	1	0	Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1	Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15294	Cc1cn2nc(-c3ccccc3)cc(C)c2n1
5.30000019073486	QSARToolbox	1	0	Cc1cn2[nH+]c(-c3ccccc3)cc(C)c2n1,Cc1cn2nc(-c3ccccc3)cc(C)c2[nH+]1	Cc1cn2nc(-c3ccccc3)cc(C)c2n1	mol15294	Cc1cn2nc(-c3ccccc3)cc(C)c2n1
6.24	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1ccc([N+](=O)[O-])cc12	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12	mol15295	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12
6.2399998	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1ccc([N+](=O)[O-])cc12	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12	mol15295	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12
7.76000022888184	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1ccc([N+](=O)[O-])cc12	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12	mol15295	Cc1nccc2c1[nH]c1ccc([N+](=O)[O-])cc12
12.55	Datawarrior	0	-1	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.37	Datawarrior	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.3699999	OCHEM	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
6.36999988555908	QSARToolbox	1	0	CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	mol15296	CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
14.1	Datawarrior	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	C[C@@H]1NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15297	CC1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
14.1000003814697	QSARToolbox	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21	C[C@@H]1NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21	mol15297	CC1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21
2.36	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1	mol15298	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1
2.3599999	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1	mol15298	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1
2.35999989509583	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1	mol15298	O=[N+]([O-])c1ccc2[nH]c(-c3cccs3)nc2c1
2.64	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1	mol15299	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1
2.6400001	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1	mol15299	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1
2.64000010490417	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1	mol15299	O=[N+]([O-])c1ccc2[nH]c(-c3ccco3)nc2c1
11.0	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]CCCCCCCCCCCC	CCCCCCCCCCCCNCCCCCCCCCCCC	mol3260	CCCCCCCCCCCCNCCCCCCCCCCCC
10.99	OCHEM	1	0	CCCCCCCCCCCC[NH2+]CCCCCCCCCCCC	CCCCCCCCCCCCNCCCCCCCCCCCC	mol3260	CCCCCCCCCCCCNCCCCCCCCCCCC
9.19	Datawarrior	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3268	CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
9.1899996	OCHEM	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3268	CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
4.8	OCHEM	1	0	CCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3268	CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
5.5	Datawarrior	0	-1	O=C1Oc2ccccc2C(=O)[C@@H]1C[C@H]1C(=O)Oc2ccccc2C1=O	O=C1Oc2ccccc2C(=O)[C@@H]1C[c-]1c(=O)oc2ccccc2c1=O	mol15300	O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O
8.3	Datawarrior	-1	-2	O=C1Oc2ccccc2C(=O)[C@@H]1Cc1c([O-])c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1C[c-]1c(=O)oc2ccccc2c1=O	mol15301	O=C1Oc2ccccc2C(=O)C1Cc1c(O)c2ccccc2oc1=O
8.3000002	OCHEM	-1	-2	O=C1Oc2ccccc2C(=O)[C@@H]1Cc1c([O-])c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1C[c-]1c(=O)oc2ccccc2c1=O	mol15301	O=C1Oc2ccccc2C(=O)C1Cc1c(O)c2ccccc2oc1=O
8.5	Datawarrior	1	0	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1,CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1	mol15302	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
4.05	Datawarrior	2	1	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	CCOc1ccc2[nH+]ccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1,CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1	mol15302	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
7.6	Datawarrior	0	-1	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,[O-]c1c(Cc2ccccc2)c(-c2ccccc2)[nH+]n1-c1ccccc1	[O-]c1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1	mol15303	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
7.5999999	OCHEM	0	-1	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,[O-]c1c(Cc2ccccc2)c(-c2ccccc2)[nH+]n1-c1ccccc1	[O-]c1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1	mol15303	Oc1c(Cc2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
7.24	Datawarrior	1	0	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol15304	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.12	Datawarrior	2	1	C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol15304	C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
9.8	Datawarrior	0	-1	COc1cc2c(cc1[O-])[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)[NH+]1C,COc1cc2c(cc1O)[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)N1C	COc1cc2c(cc1[O-])[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)N1C	mol15305	COc1cc2c(cc1O)[C@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C
9.55	Datawarrior	0	-1	COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@H]21,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	mol15306	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21
9.5500002	OCHEM	0	-1	COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@H]21,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@H]21	mol15306	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21
9.85	Datawarrior	0	-1	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)[NH+]1C	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)N1C	mol15307	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C
9.85000038146973	QSARToolbox	0	-1	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)[NH+]1C	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)N1C	mol15307	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C
7.03	Datawarrior	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	mol15310	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1
7.03000020980835	QSARToolbox	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	mol15310	CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1
3.47	Datawarrior	0	-1	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1OC	mol15311	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC
6.76	Datawarrior	1	0	COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC	mol15312	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC
6.7600002	OCHEM	1	0	COc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)c(OC)c1OC,COc1ccc(S(=O)(=O)[NH2+]CCCN2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC	mol15312	COc1ccc(S(=O)(=O)NCCCN2CCOCC2)c(OC)c1OC
8.73	Datawarrior	1	0	CCOC(=O)COc1ccc(Cc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Cc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15313	CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.7299995	OCHEM	1	0	CCOC(=O)COc1ccc(Cc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Cc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15313	CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.72999954223633	QSARToolbox	1	0	CCOC(=O)COc1ccc(Cc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Cc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15313	CCOC(=O)COc1ccc(Cc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.55	Datawarrior	1	0	CCOC(=O)COc1ccc(Oc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Oc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15314	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.5500002	OCHEM	1	0	CCOC(=O)COc1ccc(Oc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Oc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15314	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl
8.55000019073486	QSARToolbox	1	0	CCOC(=O)COc1ccc(Oc2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(Oc2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl	mol15314	CCOC(=O)COc1ccc(Oc2ccc(O)c(CN)c2)c(Cl)c1Cl
10.2	Datawarrior	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.4	OCHEM	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.32	OCHEM	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.1	Baltruschat ChEMBL	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
10.1999998092651	QSARToolbox	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
9.38	AttenGpKa training set	1	0	CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol121	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
2.6	Datawarrior	1	0	C[NH+]1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	mol15315	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
2.5999999	OCHEM	1	0	C[NH+]1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	mol15315	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
2.59999990463257	QSARToolbox	1	0	C[NH+]1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4	mol15315	CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4
5.58	Datawarrior	1	0	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol15316	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
5.5799999	OCHEM	1	0	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol15316	CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
8.71	Datawarrior	1	0	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15317	O=C1c2ccccc2CN1C1CC2CCC(C1)N2Cc1ccccc1
8.71000003814697	QSARToolbox	1	0	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	O=C1c2ccccc2CN1[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15317	O=C1c2ccccc2CN1C1CC2CCC(C1)N2Cc1ccccc1
5.68	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol15318	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341
5.67999982833862	QSARToolbox	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol15318	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@@]341
8.45	Datawarrior	1	0	COc1c(O)ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4	COc1c([O-])ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4	mol15319	COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
8.4499998	OCHEM	1	0	COc1c(O)ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4	COc1c([O-])ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@H]1C2)OCO4	mol15319	COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
4.29	Datawarrior	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	mol15320	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)Cc1ccccc1
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)Cc1ccccc1	mol15320	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)Cc1ccccc1
4.24	Datawarrior	0	-1	Cc1ccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	Cc1ccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol15321	Cc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
4.2399998	OCHEM	0	-1	Cc1ccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	Cc1ccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol15321	Cc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
4.23999977111816	QSARToolbox	0	-1	Cc1ccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	Cc1ccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol15321	Cc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
4.18	Datawarrior	0	-1	Cc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1	Cc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(C3CCCCC3)cc2)cc1	mol15322	Cc1ccc(C(O)C(C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
4.1799998	OCHEM	0	-1	Cc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1	Cc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(C3CCCCC3)cc2)cc1	mol15322	Cc1ccc(C(O)C(C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
4.17999982833862	QSARToolbox	0	-1	Cc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(C3CCCCC3)cc2)cc1	Cc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(C3CCCCC3)cc2)cc1	mol15322	Cc1ccc(C(O)C(C(=O)O)c2ccc(C3CCCCC3)cc2)cc1
3.38	Datawarrior	0	-1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15323	CC(O)(c1ccccc1)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.3800001	OCHEM	0	-1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15323	CC(O)(c1ccccc1)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.38000011444092	QSARToolbox	0	-1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@](O)(c1ccccc1)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15323	CC(O)(c1ccccc1)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.17	Datawarrior	0	-1	Cc1cccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	Cc1cccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1	mol15324	Cc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
4.1700001	OCHEM	0	-1	Cc1cccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	Cc1cccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1	mol15324	Cc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
4.17000007629395	QSARToolbox	0	-1	Cc1cccc([C@H](O)[C@@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	Cc1cccc([C@H](O)[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1	mol15324	Cc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
4.19	Datawarrior	0	-1	Cc1ccccc1[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	Cc1ccccc1[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15325	Cc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.1900001	OCHEM	0	-1	Cc1ccccc1[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	Cc1ccccc1[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15325	Cc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.19000005722046	QSARToolbox	0	-1	Cc1ccccc1[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	Cc1ccccc1[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15325	Cc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.1	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O	mol15326	O=C(O)[C@@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
11.25	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.8	Datawarrior	2	1	c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1	c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
10.54	Datawarrior	0	-1	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1	c1c(CN2CCNCCNCC2)n[n-]c1CN1CCNCCNCC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.08	Datawarrior	4	3	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.07999992370606	QSARToolbox	4	3	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1	c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1CN1CCNCC[NH2+]CC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1CN1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCC[NH2+]CC1,c1c(CN2CC[NH2+]CC[NH2+]CC2)n[nH]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCC[NH2+]CC2)[nH][nH+]c1CN1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(C[NH+]2CCNCCNCC2)[nH][nH+]c1CN1CCNCC[NH2+]CC1,c1c(C[NH+]2CC[NH2+]CC[NH2+]CC2)n[nH]c1CN1CCNCCNCC1,c1c(CN2CCNCCNCC2)n[nH]c1C[NH+]1CC[NH2+]CC[NH2+]CC1,c1c(CN2CCNCC[NH2+]CC2)[nH][nH+]c1C[NH+]1CCNCCNCC1,c1c(CN2CCNCC[NH2+]CC2)n[nH]c1C[NH+]1CCNCC[NH2+]CC1	mol15327	c1c(CN2CCNCCNCC2)n[nH]c1CN1CCNCCNCC1
6.29	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12	Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol15328	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
6.28999996185303	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12	Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol15328	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
6.9	Datawarrior	2	1	CN(C)CCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.9000001	OCHEM	2	1	CN(C)CCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.90000009536743	QSARToolbox	2	1	CN(C)CCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15329	CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
5.0	Datawarrior	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12	mol15330	CN(C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12
5.41	Datawarrior	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	C[NH+](C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	mol15331	CN(C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12
5.4099998	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	C[NH+](C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	mol15331	CN(C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12
5.40999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	C[NH+](C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12	mol15331	CN(C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12
6.75	Datawarrior	1	0	FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15332	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
1.44	Datawarrior	2	1	FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	FC(F)(F)c1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,FC(F)(F)c1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15332	FC(F)(F)c1cc(-c2ccccc2)nnc1NCCN1CCOCC1
8.9	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
4.54	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
8.8999996	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
4.53999996185303	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccc2ccccc2c1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccc2ccccc2c1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccc2ccccc2c1	mol15333	Cc1ccccc1C(=NCCCN(C)C)c1ccc2ccccc2c1
8.8	Datawarrior	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
4.14	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
8.8000002	OCHEM	1	0	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
4.1399998664856	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc2ccccc12	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc2ccccc12,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc2ccccc12	mol15334	Cc1ccccc1C(=NCCCN(C)C)c1cccc2ccccc12
10.14	Datawarrior	1	0	CN1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1	mol15335	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1
7.92	Datawarrior	2	1	C[NH+]1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	CN1CCC[NH+](C)Cc2ccccc2OCCOc2ccccc2C1	mol15335	CN1CCCN(C)Cc2ccccc2OCCOc2ccccc2C1
8.0	Datawarrior	0	-1	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O,CCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-]	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15336	CCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
2.8	Datawarrior	0	-1	Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)cc1	Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])cc1	mol15337	Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)cc1
11.61	Datawarrior	1	0	O=C(Cc1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	mol15338	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1
8.6800003	OCHEM	1	0	O=C(Cc1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1	mol15338	O=C([CH-]c1ccccc1)c1cc[n+](Cc2cccc([N+](=O)[O-])c2)cc1
-3.15	Datawarrior	2	1	O=[N+]([O-])c1ccc(/C=C/c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/C=C/c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	mol15341	O=[N+]([O-])c1ccc(/C=C/c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
7.7	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
5.75	Datawarrior	1	0	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2[nH]c(CCO)c[nH+]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
6.84	Datawarrior	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
6.7633333	OCHEM	0	-1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1	mol15342	OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1
8.0	Datawarrior	1	0	C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1	mol15343	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@@H](O)c1ccccc1
6.94	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	mol15344	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1
6.9400001	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	mol15344	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1
6.94000005722046	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1	mol15344	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1
7.03	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	mol15345	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1
7.0300002	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	mol15345	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1
7.03000020980835	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1	mol15345	Nc1ccc(S(=O)(=O)Nc2ccn(-c3cccc([N+](=O)[O-])c3)n2)cc1
7.0	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1	mol15346	Nc1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3[N+](=O)[O-])n2)cc1
3.83	Datawarrior	1	0	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1[NH2+]CCc1ccccc1	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1NCCc1ccccc1	mol15347	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1
8.18	Datawarrior	1	0	O=C1C[C@H]2OCC=C3C[NH+]4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	mol15348	O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46
10.8	Datawarrior	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	mol15349	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
5.49	Datawarrior	1	0	OC[C@@H]1O[C@H](n2ccc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2ccc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O	mol15350	OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O
7.14	Datawarrior	1	0	COc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,COc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15351	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.1399999	OCHEM	1	0	COc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,COc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15351	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
7.1399998664856	QSARToolbox	1	0	COc1ccc2nc3c(c([NH+]4CCOCC4)c2c1)CCC3,COc1ccc2[nH+]c3c(c(N4CCOCC4)c2c1)CCC3	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3	mol15351	COc1ccc2nc3c(c(N4CCOCC4)c2c1)CCC3
8.33	Datawarrior	0	-1	C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	CN1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@@H]12	mol15352	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.42	Datawarrior	1	0	C[NH+]1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15352	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.42000007629395	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15352	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
9.17	Datawarrior	0	-1	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	CN1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@H]12	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
3.94	Datawarrior	1	0	C[NH+]1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,C[NH+]1C[C@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	mol15353	CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
9.2	Datawarrior	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38	Datawarrior	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38000011444092	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol15354	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
9.0	Datawarrior	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	CN1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@H]12	mol15355	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
3.38	Datawarrior	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	mol15355	CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12
6.84	Datawarrior	0	-1	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2o1	mol15356	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1
6.8400002	OCHEM	0	-1	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2o1	mol15356	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1
6.84000015258789	QSARToolbox	0	-1	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1,O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2o1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2o1	mol15356	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2o1
7.72	Datawarrior	1	0	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1	mol15357	C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1
7.02	Datawarrior	0	-1	O=c1oc2cc([O-])ccc2cc1-c1[nH+]c2ccccc2s1,O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1	O=c1oc2cc([O-])ccc2cc1-c1nc2ccccc2s1	mol15358	O=c1oc2cc(O)ccc2cc1-c1nc2ccccc2s1
4.1	Datawarrior	1	0	OC[C@@H]1O[C@H](n2cnc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2c[nH+]c3c2ncn2ccnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2cnc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O	mol15359	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@@H](O)[C@H]1O
6.28	Datawarrior	2	1	CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CO[NH+]=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=NO	CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=N[O-]	mol15360	CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO
6.2800002	OCHEM	2	1	CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CO[NH+]=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=NO	CON=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=[NH+]O,CO[NH+]=C(C)CC(C)(C)NCC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO,CON=C(C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)CC(C)=N[O-],CO[NH+]=C(C)CC(C)(C)[NH2+]CCNC(C)(C)CC(C)=N[O-]	mol15360	CON=C(C)CC(C)(C)NCCNC(C)(C)CC(C)=NO
7.8	Datawarrior	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
7.8000002	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
6.2	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
3.6	Datawarrior	0	-1	O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol15361	O=C(O)c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
2.85	Datawarrior	0	-1	O=C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	O=C(O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	mol15362	O=C(O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
4.01	Datawarrior	0	-1	CCC[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CCC[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15363	CCCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.0100002	OCHEM	0	-1	CCC[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CCC[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15363	CCCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.01999998092651	QSARToolbox	0	-1	CCC[C@H](O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CCC[C@H](O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15363	CCCC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.13	Datawarrior	0	-1	CC(C)[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15364	CC(C)C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.1300001	OCHEM	0	-1	CC(C)[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15364	CC(C)C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.13000011444092	QSARToolbox	0	-1	CC(C)[C@@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC(C)[C@@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15364	CC(C)C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.41	Datawarrior	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.4100001	OCHEM	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
3.41000008583069	QSARToolbox	0	-1	CC[C@@](C)(O)[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	CC[C@@](C)(O)[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15365	CCC(C)(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
7.12	Datawarrior	0	-1	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol15366	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1
7.1199999	OCHEM	0	-1	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol15366	COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1
6.15	Datawarrior	2	1	Cc1ccc2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.1500001	OCHEM	2	1	Cc1ccc2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
6.15000009536743	QSARToolbox	2	1	Cc1ccc2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	Cc1ccc2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],Cc1ccc2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],Cc1ccc2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]	mol15367	Cc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
5.35	Datawarrior	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
5.3499999	OCHEM	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
5.34999990463257	QSARToolbox	2	1	Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]	Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-],Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-],Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]	mol15368	Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]
6.71	Datawarrior	2	1	Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12	mol15369	Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12
6.71000003814697	QSARToolbox	2	1	Cc1c([N+](=O)[O-])ccc2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1c([N+](=O)[O-])ccc2c(NCCC[NH+](C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c([NH2+]CCCN(C)C)ccnc12,Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)cc[nH+]c12	mol15369	Cc1c([N+](=O)[O-])ccc2c(NCCCN(C)C)ccnc12
6.41	Datawarrior	2	1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1,Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
6.4099998	OCHEM	2	1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1,Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
6.40999984741211	QSARToolbox	2	1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1,Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1	Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1,Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1	mol15370	Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1
6.84	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.8400002	OCHEM	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.84000015258789	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol15371	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.01	Datawarrior	2	1	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCCN(C)C	mol15372	Cc1cnc2cccc([N+](=O)[O-])c2c1NCCCN(C)C
6.0100002	OCHEM	2	1	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCCN(C)C	mol15372	Cc1cnc2cccc([N+](=O)[O-])c2c1NCCCN(C)C
6.01000022888184	QSARToolbox	2	1	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C	Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C,Cc1cnc2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C,Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCCN(C)C	mol15372	Cc1cnc2cccc([N+](=O)[O-])c2c1NCCCN(C)C
6.71	Datawarrior	2	1	CN(C)CCCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CN(C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	mol15373	CN(C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12
6.71000003814697	QSARToolbox	2	1	CN(C)CCCC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	CN(C)CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	mol15373	CN(C)CCCCNc1ccnc2cccc([N+](=O)[O-])c12
7.38	Datawarrior	2	1	Cc1cc2[nH+]ccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
7.3800001	OCHEM	2	1	Cc1cc2[nH+]ccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
7.38000011444092	QSARToolbox	2	1	Cc1cc2[nH+]ccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2[nH+]ccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCC[NH+](C)C)c2cc1[N+](=O)[O-]	Cc1cc2[nH+]ccc(NCCCN(C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc(NCCC[NH+](C)C)c2cc1[N+](=O)[O-],Cc1cc2nccc([NH2+]CCCN(C)C)c2cc1[N+](=O)[O-]	mol15374	Cc1cc2nccc(NCCCN(C)C)c2cc1[N+](=O)[O-]
10.84	Datawarrior	0	-1	[O-]c1ccccc1[C@@H]1CCNCCNCCC[NH2+]CCN1,[O-]c1ccccc1[C@@H]1CCNCC[NH2+]CCCNCCN1,[O-]c1ccccc1[C@@H]1CC[NH2+]CCNCCCNCCN1,[O-]c1ccccc1[C@@H]1CCNCCNCCCNCC[NH2+]1,Oc1ccccc1[C@@H]1CCNCCNCCCNCCN1	[O-]c1ccccc1[C@@H]1CCNCCNCCCNCCN1	mol15375	Oc1ccccc1C1CCNCCNCCCNCCN1
10.8400001525879	QSARToolbox	0	-1	[O-]c1ccccc1[C@@H]1CCNCCNCCC[NH2+]CCN1,[O-]c1ccccc1[C@@H]1CCNCC[NH2+]CCCNCCN1,[O-]c1ccccc1[C@@H]1CC[NH2+]CCNCCCNCCN1,[O-]c1ccccc1[C@@H]1CCNCCNCCCNCC[NH2+]1,Oc1ccccc1[C@@H]1CCNCCNCCCNCCN1	[O-]c1ccccc1[C@@H]1CCNCCNCCCNCCN1	mol15375	Oc1ccccc1C1CCNCCNCCCNCCN1
7.13	Datawarrior	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.27	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.8	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.1300001	OCHEM	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.28	Baltruschat ChEMBL	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.13000011444092	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
7.71999979019165	QSARToolbox	2	1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	mol15376	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1
9.7	Datawarrior	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.6999998	OCHEM	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
8.8	AvLiLuMoVe	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.21000003814697	QSARToolbox	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
9.52999973297119	QSARToolbox	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol146	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
5.46	Datawarrior	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
0.9	Datawarrior	2	1	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nc(C)cc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)n2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc[nH+]2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
0.89999998	OCHEM	2	1	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nc(C)cc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)n2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc[nH+]2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
5.46000003814697	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
13.1000003814697	QSARToolbox	-1	-2	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
9.0	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1	mol15378	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1
4.29	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1	mol15378	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1
4.28999996185303	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1	mol15378	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1
8.5	Datawarrior	1	0	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.82	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
2.8199999332428	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCC[NH+](C)C)c1ccccc1C,Cc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1C	mol15379	Cc1ccccc1C(=NCCN(C)C)c1ccccc1C
9.0	Datawarrior	1	0	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1Cl,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl	mol15380	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl
3.46	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1Cl,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1Cl	mol15380	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1Cl
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1	O=C([CH-]C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1,O=C(CC(=O)c1ccccc1)[N-]c1cccc([N+](=O)[O-])c1	mol15381	O=C(CC(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
9.54	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]	O=C(CC(=O)c1ccccc1)[N-]c1ccccc1[N+](=O)[O-],O=C([CH-]C(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]	mol15382	O=C(CC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]
8.7	Datawarrior	0	-1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)[N-]c1ccccc1,O=C([CH-]C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	mol15383	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
8.6999998	OCHEM	0	-1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)[N-]c1ccccc1,O=C([CH-]C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	mol15383	O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
8.91	Datawarrior	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1	O=C([CH-]C(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1,O=C(CC(=O)c1ccccc1)[N-]c1ccc([N+](=O)[O-])cc1	mol15384	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
8.9099998	OCHEM	0	-1	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1	O=C([CH-]C(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1,O=C(CC(=O)c1ccccc1)[N-]c1ccc([N+](=O)[O-])cc1	mol15384	O=C(CC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
2.84	Datawarrior	1	0	CC/C=C/CC(=[OH+])N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O,CC/C=C/CC(=O)N[C@H]1C(=[OH+])N2[C@H]1SC(C)(C)[C@H]2C(=O)O,CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(O)=[OH+]	CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	mol15385	CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
4.4	Datawarrior	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC(=O)[O-])cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
11.7	Datawarrior	-1	-2	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
4.4000001	OCHEM	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)[NH2+]CC(=O)[O-])cccc12,C[NH+](C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
11.6999998092651	QSARToolbox	-1	-2	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)O)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCC(=O)[O-])cccc12	CN(C)c1cccc2c(S(=O)(=O)[N-]CC(=O)[O-])cccc12	mol15386	CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12
10.6	Datawarrior	0	-1	CCCCCCCCCc1c(O)n[nH]c1-c1ccccc1	CCCCCCCCCc1c([O-])n[nH]c1-c1ccccc1,CCCCCCCCCc1c(O)n[n-]c1-c1ccccc1	mol15388	CCCCCCCCCc1c(O)n[nH]c1-c1ccccc1
7.27	Datawarrior	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.21	OCHEM	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.13	OCHEM	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.16	Baltruschat ChEMBL	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
7.26999998092651	QSARToolbox	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
8.19	AttenGpKa training set	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol15389	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
9.3	Datawarrior	1	0	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-],C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1O,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O,C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1[O-],CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-]	mol15390	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O
3.31	Datawarrior	2	1	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	C[NH+](C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1[O-],C[NH+](C)CCC/N=C(\c1ccccc1)c1ccccc1O,CN(C)CCC/[NH+]=C(\c1ccccc1)c1ccccc1O	mol15390	CN(C)CCC/N=C(\c1ccccc1)c1ccccc1O
3.62	Datawarrior	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.46	Datawarrior	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.61	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.24	OCHEM	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.34	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.65	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.4	OCHEM	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.52	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.63	OCHEM	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.9	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.5	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.6199999	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.15	OCHEM	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.6	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
4.7	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.96	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
4.5	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.51	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.90000009536743	QSARToolbox	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
3.76	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])c([NH2+]Cc2ccco2)cc1Cl,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.32	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl,[NH-]S(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	[NH-]S(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	mol28	NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
10.5	Datawarrior	0	-1	CC(=O)c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O	CC(=O)c1ccccc1[N-]N=C1C(=O)CC(C)(C)CC1=O	mol15391	CC(=O)c1ccccc1NN=C1C(=O)CC(C)(C)CC1=O
6.02	Datawarrior	1	0	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CC[NH+](C)CC1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1,COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1	mol15392	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1
9.12	Datawarrior	0	-1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1,COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CCN(C)CC1	mol15392	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1
9.1199999	OCHEM	0	-1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CC[NH+](C)CC1,COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1	COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC1CCN(C)CC1	mol15392	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(C)CC1
4.66	Datawarrior	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
4.6599998	OCHEM	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
4.65999984741211	QSARToolbox	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
4.95	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol15393	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
9.54	Datawarrior	0	-1	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-],CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-]	mol15394	CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O
7.07	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-],CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	mol15394	CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O
7.0700002	OCHEM	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	CC[NH+]1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1[O-],CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Cl)c1O	mol15394	CCN1CCCC1CNC(=O)c1c(OC)ccc(Cl)c1O
-0.87	Datawarrior	2	1	N#CC(C#N)=N[NH2+]c1ccc(/[NH+]=N/c2ccccc2)cc1,N#CC(C#N)=[NH+][NH2+]c1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=[NH+]Nc1ccc(/N=[NH+]/c2ccccc2)cc1,N#CC(C#N)=NNc1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,N#CC(C#N)=[NH+]Nc1ccc(/[NH+]=N/c2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(/N=[NH+]/c2ccccc2)cc1	N#CC(C#N)=[NH+]Nc1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(/N=N/c2ccccc2)cc1,N#CC(C#N)=NNc1ccc(/N=[NH+]/c2ccccc2)cc1	mol15395	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1
7.33	Datawarrior	0	-1	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1	N#CC(C#N)=N[N-]c1ccc(/N=N/c2ccccc2)cc1	mol15395	N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1
6.8	Datawarrior	1	0	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.8	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.6	Datawarrior	2	1	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.25	Datawarrior	3	2	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.59999990463257	QSARToolbox	2	1	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.98	Datawarrior	0	-1	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
11.07	Datawarrior	-1	-2	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
11.0699996948242	QSARToolbox	-1	-2	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c(O)c([N+](=O)[O-])c1,Cc1cc(Cc2cc(C)c(O)c(C)c2)c([O-])c([N+](=O)[O-])c1	Cc1cc(Cc2cc(C)c([O-])c(C)c2)c([O-])c([N+](=O)[O-])c1	mol15397	Cc1cc(Cc2cc(C)c(O)c(C)c2)c(O)c([N+](=O)[O-])c1
10.25	Datawarrior	0	-1	CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1	CS(=O)(=O)c1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15398	CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1
4.21	Datawarrior	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccccc2)cc1	mol15399	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
4.21000003814697	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)OCc2ccccc2)cc1	mol15399	Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
8.69	Datawarrior	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
8.6899996	OCHEM	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
5.30000019073486	QSARToolbox	1	0	O=C(CC[NH2+]CCC(=O)c1ccccc1)c1ccccc1	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1	mol15400	O=C(CCNCCC(=O)c1ccccc1)c1ccccc1
8.84	Datawarrior	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccccc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccccc2)CCC1(C)C	mol15401	CC1=C(CC(C)NCC(O)c2ccccc2)CCC1(C)C
8.8400002	OCHEM	1	0	CC1=C(C[C@H](C)[NH2+]C[C@H](O)c2ccccc2)CCC1(C)C	CC1=C(C[C@H](C)NC[C@H](O)c2ccccc2)CCC1(C)C	mol15401	CC1=C(CC(C)NCC(O)c2ccccc2)CCC1(C)C
6.24	Datawarrior	1	0	CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	mol15402	CCCCOc1ccc(OCCCN2CCOCC2)cc1
6.2399998	OCHEM	1	0	CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	mol15402	CCCCOc1ccc(OCCCN2CCOCC2)cc1
6.23999977111816	QSARToolbox	1	0	CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1	CCCCOc1ccc(OCCCN2CCOCC2)cc1	mol15402	CCCCOc1ccc(OCCCN2CCOCC2)cc1
3.22	Datawarrior	0	-1	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	mol15403	N#Cc1ccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
2.58	Datawarrior	1	0	CCc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1CC,CCc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1CC	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1CC	mol15404	CCc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1CC
8.7	Datawarrior	0	-1	Nc1ccc([P@@](=O)(Nc2nccs2)OCC(F)(F)F)cc1	Nc1ccc([P@@](=O)([N-]c2nccs2)OCC(F)(F)F)cc1	mol15405	Nc1ccc(P(=O)(Nc2nccs2)OCC(F)(F)F)cc1
8.6999998	OCHEM	0	-1	Nc1ccc([P@@](=O)(Nc2nccs2)OCC(F)(F)F)cc1	Nc1ccc([P@@](=O)([N-]c2nccs2)OCC(F)(F)F)cc1	mol15405	Nc1ccc(P(=O)(Nc2nccs2)OCC(F)(F)F)cc1
7.29	Datawarrior	-1	-2	COc1cc(OC)nc(NS(=O)(=O)c2ccc([O-])cc2)n1,COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15406	COc1cc(OC)nc(NS(=O)(=O)c2ccc(O)cc2)n1
9.05	Datawarrior	-1	-2	COc1cc(OC)nc(NS(=O)(=O)c2ccc([O-])cc2)n1,COc1cc(OC)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1	COc1cc(OC)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15406	COc1cc(OC)nc(NS(=O)(=O)c2ccc(O)cc2)n1
6.9	Datawarrior	1	0	CC[C@]12CCC[NH+]3CCc4c(n(c5ccccc45)CC1)[C@@H]32	CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32	mol15407	CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32
10.6	Datawarrior	1	0	c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3	c1ccc2c(c1)[n-]c1c2cc[n+]2cc3c(cc12)CCCC3	mol15408	c1ccc2c(c1)[nH]c1c2cc[n+]2cc3c(cc12)CCCC3
8.83	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(C)CC[C@]314	mol15409	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](C2)N(C)CC[C@]314
8.72	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H]([NH2+]CC[C@]314)[C@H]2O	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@H]2O	mol15410	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@H]2O
9.17	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H]([NH2+]CC[C@]314)[C@@H]2O	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@@H]2O	mol15411	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@H](NCC[C@]314)[C@@H]2O
7.97	Datawarrior	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
6.19999980926514	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
8.14999961853027	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
8.15	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	mol15412	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
11.5	Datawarrior	-1	-2	C/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-],C/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O	C/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)[O-]	mol15413	C/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
5.59	Datawarrior	1	0	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+],CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,CSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15414	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
5.5900002	OCHEM	1	0	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+],CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,CSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15414	CSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
10.2	Datawarrior	-2	-3	CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-]	CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol15415	CC/C=C/Cc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
6.4	Datawarrior	-1	-2	CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]c(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S	CC/C=C/Cc1[nH+]c(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1nc(C(=O)[O-])cn1[C@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nc(C(=O)O)cn1[C@H](C(=O)[O-])C(C)(C)[S-]	mol15415	CC/C=C/Cc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
2.1	Datawarrior	0	-1	O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-],O=C(O)CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
7.82	Datawarrior	-1	-2	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-],O=C(O)CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
2.0999999	OCHEM	0	-1	O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-],O=C(O)CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
7.82000017166138	QSARToolbox	-1	-2	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-],O=C(O)CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CC[N-]S(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
9.14	Datawarrior	0	-1	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	mol15417	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
9.1400003	OCHEM	0	-1	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	mol15417	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
9.14000034332275	QSARToolbox	0	-1	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	mol15417	NNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
3.33	Datawarrior	1	0	CCCCCCC[NH+](CCCCCCC)c1ccccc1	CCCCCCCN(CCCCCCC)c1ccccc1	mol15418	CCCCCCCN(CCCCCCC)c1ccccc1
3.3299999	OCHEM	1	0	CCCCCCC[NH+](CCCCCCC)c1ccccc1	CCCCCCCN(CCCCCCC)c1ccccc1	mol15418	CCCCCCCN(CCCCCCC)c1ccccc1
3.32999992370605	QSARToolbox	1	0	CCCCCCC[NH+](CCCCCCC)c1ccccc1	CCCCCCCN(CCCCCCC)c1ccccc1	mol15418	CCCCCCCN(CCCCCCC)c1ccccc1
11.2	Datawarrior	0	-1	C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1	C=C/C(C)=C/[C@@H](C)C(=O)[CH-][C@@H](O)CC1CC(=O)NC(=O)C1,C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)[N-]C(=O)C1,C=C/C(C)=C/[C-](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1,C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H]([O-])CC1CC(=O)NC(=O)C1	mol15419	C=C/C(C)=C/[C@@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1
7.0	Datawarrior	1	0	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H]([NH+](C)C)[C@H](O)[C@H]1O	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]1O	mol15420	C[C@@H](O)[C@H](CCC=O)O[C@H]1O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]1O
3.76	Datawarrior	0	-1	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	CC(C)(C)OC(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	mol15421	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
3.75999999046326	QSARToolbox	0	-1	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	CC(C)(C)OC(=O)[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	mol15421	CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
2.17	Datawarrior	0	-1	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	O=C(C1=C([O-])C(=O)c2ccccc2C1=O)c1ccccc1	mol15422	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1
2.1700001	OCHEM	0	-1	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	O=C(C1=C([O-])C(=O)c2ccccc2C1=O)c1ccccc1	mol15422	O=C(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1
4.44	Datawarrior	0	-1	O=C1C(O)=C(/C=C/c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(/C=C/c2ccccc2)C(=O)c2ccccc21	mol15423	O=C1C(O)=C(/C=C/c2ccccc2)C(=O)c2ccccc21
8.12	Datawarrior	0	-1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2O)CC1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2[O-])CC1	mol15424	CC1(C)C=CC(C)(c2cc3ccc(=O)oc3cc2O)CC1
8.1199999	OCHEM	0	-1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2O)CC1	CC1(C)C=C[C@](C)(c2cc3ccc(=O)oc3cc2[O-])CC1	mol15424	CC1(C)C=CC(C)(c2cc3ccc(=O)oc3cc2O)CC1
3.9	Datawarrior	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
3.9000001	OCHEM	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
3.90000009536743	QSARToolbox	1	0	COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cc(N)cc2[nH]1,COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cc(N)cnc2[nH+]1,COc1cc([S@+](C)[O-])ccc1-c1nc2ncc([NH3+])cc2[nH]1	COc1cc([S@+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1	mol15425	COc1cc([S+](C)[O-])ccc1-c1nc2ncc(N)cc2[nH]1
6.74	Datawarrior	1	0	c1ccc(-c2ccc(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)n[nH+]2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
3.74	Datawarrior	2	1	c1ccc(-c2ccc([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)[nH+][nH+]2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)[nH+]n2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)n[nH+]2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
6.7399998	OCHEM	1	0	c1ccc(-c2ccc(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)n[nH+]2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
6.73999977111816	QSARToolbox	1	0	c1ccc(-c2ccc(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2ccc([NH2+]CCN3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2ccc(NCCN3CCOCC3)n[nH+]2)cc1	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1	mol15426	c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1
4.69	Datawarrior	1	0	Cc1nn(C)c2c1C(c1ccccc1F)=[NH+]CC(=O)N2C,Cc1[nH+]n(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	mol15427	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
4.6900001	OCHEM	1	0	Cc1nn(C)c2c1C(c1ccccc1F)=[NH+]CC(=O)N2C,Cc1[nH+]n(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	mol15427	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
3.69000005722046	QSARToolbox	1	0	Cc1nn(C)c2c1C(c1ccccc1F)=[NH+]CC(=O)N2C,Cc1[nH+]n(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C	mol15427	Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
7.0	Datawarrior	1	0	Cc1[nH]c(-c2ccccc2SCc2ccccc2)[nH+]c1C	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C	mol15428	Cc1nc(-c2ccccc2SCc2ccccc2)[nH]c1C
7.98	Datawarrior	0	-1	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12,O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12	O=[N+]([O-])c1cc(CN2CCOCC2)c([O-])c2ccccc12	mol15429	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
3.0	Datawarrior	1	0	O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12,O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12	mol15429	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
7.98000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12,O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12	O=[N+]([O-])c1cc(CN2CCOCC2)c([O-])c2ccccc12	mol15429	O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12
1.59	Datawarrior	1	0	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)[nH+]1	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)[O-])cc2)[nH+]1,Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)n1	mol15430	Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)O)cc2)n1
7.0	Datawarrior	0	-1	CCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15431	CCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
4.32	Datawarrior	1	0	Cc1ccc2c(c1)[nH+]cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	Cc1ccc2c(c1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol15432	Cc1ccc2c(c1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
10.73	Datawarrior	0	-1	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c([O-])c2ccccc12,O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(CN2CCCCC2)c([O-])c2ccccc12	mol15434	O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12
3.02999997138977	QSARToolbox	1	0	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c(O)c2ccccc12	O=[N+]([O-])c1cc(C[NH+]2CCCCC2)c([O-])c2ccccc12,O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12	mol15434	O=[N+]([O-])c1cc(CN2CCCCC2)c(O)c2ccccc12
7.96	Datawarrior	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol15435	CC(C=C(c1cccs1)c1cccs1)N1CCCCCC1
7.96000003814697	QSARToolbox	1	0	C[C@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol15435	CC(C=C(c1cccs1)c1cccs1)N1CCCCCC1
4.09	Datawarrior	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
4.0900002	OCHEM	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
4.09000015258789	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c2cc3c(cc2c1OCC)OCO3	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3	mol15436	CCOC(=O)c1cnc2cc3c(cc2c1OCC)OCO3
9.66	Datawarrior	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol15437	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2
1.41	Datawarrior	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(OC)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1	mol15438	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1
1.4099999666214	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccc(OC)cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1	mol15438	COc1ccc(-c2cnc(-c3ccc(OC)cc3)o2)cc1
3.65	Datawarrior	1	0	CN(C)c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,CN(C)c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15439	CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.1	Datawarrior	1	0	CSc1nc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(N)[nH+]1,CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH+]1,CSc1nc(N)c2c(n1)[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CSc1nc([NH3+])c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	mol15440	CSc1nc(N)c2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
7.69	Datawarrior	0	-1	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1	COc1ccc(-c2nc3nnc(SC)nc3[n-]2)c(OC)c1	mol15441	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1
7.6900001	OCHEM	0	-1	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1	COc1ccc(-c2nc3nnc(SC)nc3[n-]2)c(OC)c1	mol15441	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1
7.69000005722046	QSARToolbox	0	-1	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1	COc1ccc(-c2nc3nnc(SC)nc3[n-]2)c(OC)c1	mol15441	COc1ccc(-c2nc3nnc(SC)nc3[nH]2)c(OC)c1
3.2	Datawarrior	1	0	COc1nc([NH3+])c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,COc1nc(N)c2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,COc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)[nH+]1	COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol15442	COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
7.2	Datawarrior	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.1999998	OCHEM	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.19999980926514	QSARToolbox	1	0	CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15444	CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
9.15	Datawarrior	0	-1	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1[O-]	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
5.9	Datawarrior	1	0	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1O,CCc1c(-c2ccccc2)[nH+]n(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
5.9000001	OCHEM	1	0	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1O,CCc1c(-c2ccccc2)[nH+]n(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
9.1499996	OCHEM	0	-1	CCc1c(-c2ccccc2)nn(C2CC[NH+](C)CC2)c1[O-],CCc1c(-c2ccccc2)[nH+]n(C2CCN(C)CC2)c1[O-],CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1[O-]	mol15445	CCc1c(-c2ccccc2)nn(C2CCN(C)CC2)c1O
7.5	Datawarrior	1	0	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c([NH3+])c2c1,CCOc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(N)c2c1	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1	mol15446	CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1
7.2	Datawarrior	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12	mol15447	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12
7.1999998	OCHEM	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12	mol15447	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12
7.19999980926514	QSARToolbox	1	0	O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCO)c12,O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCO)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12	mol15447	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12
9.59	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
5.77	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
9.5900002	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
5.76999998092651	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1,O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1	mol15448	O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1
3.4	Datawarrior	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
3.4000001	OCHEM	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
3.40000009536743	QSARToolbox	1	0	CC(C)S(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21,CC(C)S(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21	mol15449	CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cc(F)ccc3F)cc21
8.4	Datawarrior	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1	mol15450	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1
8.3999996	OCHEM	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1	mol15450	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1
8.39999961853027	QSARToolbox	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1	mol15450	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCN1CCOCC1
7.74	Datawarrior	2	1	CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4998	CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.7399998	OCHEM	2	1	CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCN(CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CC[NH+](CC)CCCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CCCC[C@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol4998	CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
4.0	Datawarrior	0	-1	Cc1cc(C)c([C@@H](C(=O)O)c2ccccc2)c(C)c1	Cc1cc(C)c([C@@H](C(=O)[O-])c2ccccc2)c(C)c1	mol15451	Cc1cc(C)c(C(C(=O)O)c2ccccc2)c(C)c1
4.3	Datawarrior	0	-1	C[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15452	CC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.3000002	OCHEM	0	-1	C[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15452	CC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.30000019073486	QSARToolbox	0	-1	C[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	C[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol15452	CC(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
4.21	Datawarrior	0	-1	C[C@H](O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	C[C@H](O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol15453	CC(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
4.21000003814697	QSARToolbox	0	-1	C[C@H](O)[C@H](C(=O)O)c1ccc(C2CCCCC2)cc1	C[C@H](O)[C@H](C(=O)[O-])c1ccc(C2CCCCC2)cc1	mol15453	CC(O)C(C(=O)O)c1ccc(C2CCCCC2)cc1
4.67	Datawarrior	0	-1	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1O	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1[O-],Cc1cc([C@H](CC(=O)[O-])c2ccccc2)ccc1O	mol15454	Cc1cc(C(CC(=O)O)c2ccccc2)ccc1O
4.6700001	OCHEM	0	-1	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1O	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1[O-],Cc1cc([C@H](CC(=O)[O-])c2ccccc2)ccc1O	mol15454	Cc1cc(C(CC(=O)O)c2ccccc2)ccc1O
4.67000007629395	QSARToolbox	0	-1	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1O	Cc1cc([C@H](CC(=O)O)c2ccccc2)ccc1[O-],Cc1cc([C@H](CC(=O)[O-])c2ccccc2)ccc1O	mol15454	Cc1cc(C(CC(=O)O)c2ccccc2)ccc1O
4.46	Datawarrior	0	-1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1	mol15455	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
4.51	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])CCC(=O)c1ccc(-c2ccccc2)cc1	mol15455	O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
4.2	Datawarrior	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.89	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.6	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.8	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.0	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.98	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.1999998	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.01	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.25	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.02	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
6.75	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
5.9	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
6.55999994277954	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.153333333	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol31	CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
5.77	Datawarrior	2	1	CN(C)CC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	mol15456	CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12
5.76999998092651	QSARToolbox	2	1	CN(C)CC[NH2+]c1cc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12,CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12	mol15456	CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12
6.0	Datawarrior	0	-1	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1C	Cc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1C	mol15457	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1C
7.32	Datawarrior	0	-1	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1	CC(=O)N(c1ccccc1)c1nnc(S([NH-])(=O)=O)s1	mol15458	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1
7.3200002	OCHEM	0	-1	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1	CC(=O)N(c1ccccc1)c1nnc(S([NH-])(=O)=O)s1	mol15458	CC(=O)N(c1ccccc1)c1nnc(S(N)(=O)=O)s1
8.52	Datawarrior	1	0	C(=C/C=N/c1ccccc1)\C=C\[NH2+]c1ccccc1,C(=C/C=[NH+]/c1ccccc1)\C=C\Nc1ccccc1	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1	mol15459	C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1
6.5	Datawarrior	1	0	O=C(CC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1	O=C(CCN1CCOCC1)c1cccc([N+](=O)[O-])c1	mol15460	O=C(CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
8.42	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15461	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
8.42000007629395	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15461	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
8.57	Datawarrior	1	0	[NH3+][C@H]1CCCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol15462	N[C@H]1CCCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
6.81	Datawarrior	1	0	O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	mol15463	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
6.8099999	OCHEM	1	0	O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	mol15463	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
6.80999994277954	QSARToolbox	1	0	O=C(NCCC[NH+]1CCOCC1)c1ccc(Cl)cc1	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1	mol15463	O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
10.35	Datawarrior	0	-1	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	N#Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15464	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
10.3500003814697	QSARToolbox	0	-1	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	N#Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15464	N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
9.2	Datawarrior	0	-1	CCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol15466	CCCCCCCc1c(-c2ccccc2)n[nH]c1O
9.1999998	OCHEM	0	-1	CCCCCCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCCCCCc1c(-c2ccccc2)n[nH]c1O	CCCCCCCc1c(-c2ccccc2)n[nH]c1[O-],CCCCCCCc1c(-c2ccccc2)n[n-]c1O	mol15466	CCCCCCCc1c(-c2ccccc2)n[nH]c1O
5.28	Datawarrior	1	0	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1[nH]c2ccccc2[nH+]1	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1	mol15467	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1
4.1	Datawarrior	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.32	Datawarrior	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.0999999	OCHEM	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.3199997	OCHEM	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
9.5	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
4.09999990463257	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2cc([N+](=O)[O-])ccc2c1[O-],CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1[O-]	mol15468	CCOC(=O)c1cnc2cc([N+](=O)[O-])ccc2c1O
8.0	Datawarrior	0	-1	CCOC(=O)c1c[nH+]c2ccc([N+](=O)[O-])cc2c1[O-],CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]	mol15469	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O
8.35000038146973	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccc([N+](=O)[O-])cc2c1[O-],CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]	mol15469	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O
7.5	QSARToolbox	0	-1	CCOC(=O)c1c[nH+]c2ccc([N+](=O)[O-])cc2c1[O-],CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1[O-]	mol15469	CCOC(=O)c1cnc2ccc([N+](=O)[O-])cc2c1O
8.9	Datawarrior	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
8.8999996	OCHEM	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
9.10000038146973	QSARToolbox	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
8.5	QSARToolbox	0	-1	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O,CCOC(=O)c1c[nH+]c2c([N+](=O)[O-])cccc2c1[O-]	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1[O-]	mol15470	CCOC(=O)c1cnc2c([N+](=O)[O-])cccc2c1O
6.4	Datawarrior	0	-1	O=C(Nc1ccccc1)ONC(=O)c1ccccc1	O=C([N-]c1ccccc1)ONC(=O)c1ccccc1,O=C(Nc1ccccc1)O[N-]C(=O)c1ccccc1	mol15471	O=C(Nc1ccccc1)ONC(=O)c1ccccc1
6.4000001	OCHEM	0	-1	O=C(Nc1ccccc1)ONC(=O)c1ccccc1	O=C([N-]c1ccccc1)ONC(=O)c1ccccc1,O=C(Nc1ccccc1)O[N-]C(=O)c1ccccc1	mol15471	O=C(Nc1ccccc1)ONC(=O)c1ccccc1
6.40000009536743	QSARToolbox	0	-1	O=C(Nc1ccccc1)ONC(=O)c1ccccc1	O=C([N-]c1ccccc1)ONC(=O)c1ccccc1,O=C(Nc1ccccc1)O[N-]C(=O)c1ccccc1	mol15471	O=C(Nc1ccccc1)ONC(=O)c1ccccc1
6.63	Datawarrior	0	-1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1,NS(=O)(=O)c1ccc(/[NH+]=C/c2ccccc2[O-])cc1,[NH3+]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	mol15472	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
11.71	Datawarrior	-1	-2	NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	mol15472	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
6.63000011444092	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1,NS(=O)(=O)c1ccc(/[NH+]=C/c2ccccc2[O-])cc1,[NH3+]S(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1	NS(=O)(=O)c1ccc(/N=C/c2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	mol15472	NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1
2.35	Datawarrior	2	1	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
3.25	Datawarrior	1	0	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
8.05	Datawarrior	0	-1	O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1O	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1[O-]	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
11.98	Datawarrior	-1	-2	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1[O-]	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1[O-]	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
2.3499999	OCHEM	2	1	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
8.0500002	OCHEM	0	-1	O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1O	O=[P@@H]([O-])[C@H](NCc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1cccnc1)c1ccccc1[O-],O=[P@@H]([O-])[C@H](NCc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1cccnc1)c1ccccc1[O-]	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
2.34999990463257	QSARToolbox	2	1	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=[P@@H](O)[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1[O-],O=[P@@H](O)[C@H](NCc1ccc[nH+]c1)c1ccccc1O,O=[P@@H](O)[C@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=[P@@H]([O-])[C@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol15473	O=[PH](O)C(NCc1cccnc1)c1ccccc1O
2.35	Datawarrior	2	1	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
3.25	Datawarrior	1	0	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
8.05	Datawarrior	0	-1	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-]	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
11.95	Datawarrior	-1	-2	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-]	O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
2.3499999	OCHEM	2	1	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
8.0500002	OCHEM	0	-1	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-]	O=[P@H]([O-])[C@H]([NH2+]Cc1ccncc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1ccncc1)c1ccccc1[O-],O=[P@H]([O-])[C@H](NCc1ccncc1)c1ccccc1O,O=[P@H]([O-])[C@H](NCc1cc[nH+]cc1)c1ccccc1[O-]	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
2.34999990463257	QSARToolbox	2	1	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O	O=[P@H](O)[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1[O-],O=[P@H](O)[C@H](NCc1cc[nH+]cc1)c1ccccc1O,O=[P@H]([O-])[C@H]([NH2+]Cc1cc[nH+]cc1)c1ccccc1O,O=[P@H](O)[C@H]([NH2+]Cc1ccncc1)c1ccccc1O	mol15474	O=[PH](O)C(NCc1ccncc1)c1ccccc1O
2.4	Datawarrior	1	0	O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
3.25	Datawarrior	1	0	O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
8.08	Datawarrior	0	-1	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
12.01	Datawarrior	-1	-2	O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
2.4000001	OCHEM	1	0	O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
8.0799999	OCHEM	0	-1	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
2.40000009536743	QSARToolbox	1	0	O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-],O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1[O-],O=[P@H](O)[C@@H](NCc1ccccn1)c1ccccc1O,O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1[O-]	mol15475	O=[PH](O)C(NCc1ccccn1)c1ccccc1O
8.29	Datawarrior	1	0	CN/C=N/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)n2)c1	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1	mol15476	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1
6.29	Datawarrior	2	1	CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc([NH+]=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)[nH+]2)c1	CN/C=N/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)n2)c1	mol15476	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1
6.28999996185303	QSARToolbox	2	1	CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc([NH+]=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)[nH+]2)c1	CN/C=N/c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)n2)c1	mol15476	CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1
7.03	Datawarrior	0	-1	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
10.35	Datawarrior	-1	-2	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1[O-]	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
7.0300002	OCHEM	0	-1	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
10.3500003814697	QSARToolbox	-1	-2	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1O	Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])ccc1[O-]	mol15477	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])ccc1O
6.34	Datawarrior	0	-1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
11.46	Datawarrior	-1	-2	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
6.3400002	OCHEM	0	-1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
11.5	QSARToolbox	-1	-2	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
11.460000038147	QSARToolbox	-1	-2	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1,Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2[O-])c1	mol15478	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)c1
3.22	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccccc1	mol15479	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
3.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccccc1	mol15479	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
8.66	Datawarrior	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.60000038146973	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.72999954223633	QSARToolbox	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
8.7	AttenGpKa training set	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C	mol15480	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C
6.12	Datawarrior	1	0	O=C(O)c1ccccc1/[NH+]=C/C=C/c1ccccc1	O=C(O)c1ccccc1/N=C/C=C/c1ccccc1,O=C([O-])c1ccccc1/[NH+]=C/C=C/c1ccccc1	mol15481	O=C(O)c1ccccc1/N=C/C=C/c1ccccc1
9.46	Datawarrior	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.42	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.45	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.14	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.52	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.6	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.5	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.53	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.46000003814697	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.52999973297119	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.4399995803833	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.31999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.42000007629395	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.22999954223633	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
9.44	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol100	CC(C)NCC(O)COc1cccc2ccccc12
8.85	Datawarrior	0	-1	CC1=CC(=[NH+]c2ccc([O-])cc2)C(C(C)C)=CC1=O,CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O	CC1=CC(=Nc2ccc([O-])cc2)C(C(C)C)=CC1=O	mol15482	CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O
8.8500004	OCHEM	0	-1	CC1=CC(=[NH+]c2ccc([O-])cc2)C(C(C)C)=CC1=O,CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O	CC1=CC(=Nc2ccc([O-])cc2)C(C(C)C)=CC1=O	mol15482	CC1=CC(=Nc2ccc(O)cc2)C(C(C)C)=CC1=O
9.85	Datawarrior	0	-1	Cc1cc([NH2+]c2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
10.74	Datawarrior	-1	-2	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1[O-]	Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
10.295	OCHEM	-1	-2	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1[O-]	Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
9.85000038146973	QSARToolbox	0	-1	Cc1cc([NH2+]c2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1[O-],Cc1cc(Nc2ccc([O-])cc2)c(C(C)C)cc1O,Cc1cc([NH2+]c2ccc([O-])cc2)c(C(C)C)cc1[O-]	mol15483	Cc1cc(Nc2ccc(O)cc2)c(C(C)C)cc1O
8.8	Datawarrior	0	-1	CC1=CC(=O)C(C(C)C)=CC1=[NH+]c1ccc([O-])cc1,CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc([O-])cc1	mol15484	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1
8.8000002	OCHEM	0	-1	CC1=CC(=O)C(C(C)C)=CC1=[NH+]c1ccc([O-])cc1,CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc([O-])cc1	mol15484	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1
8.80000019073486	QSARToolbox	0	-1	CC1=CC(=O)C(C(C)C)=CC1=[NH+]c1ccc([O-])cc1,CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc([O-])cc1	mol15484	CC1=CC(=O)C(C(C)C)=CC1=Nc1ccc(O)cc1
9.85	Datawarrior	0	-1	Cc1cc(O)c(C(C)C)cc1[NH2+]c1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1	Cc1cc([O-])c(C(C)C)cc1Nc1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
10.82	Datawarrior	-1	-2	Cc1cc([O-])c(C(C)C)cc1Nc1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc([O-])cc1	Cc1cc([O-])c(C(C)C)cc1Nc1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
10.335	OCHEM	-1	-2	Cc1cc([O-])c(C(C)C)cc1Nc1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc([O-])cc1	Cc1cc([O-])c(C(C)C)cc1Nc1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
9.85000038146973	QSARToolbox	0	-1	Cc1cc(O)c(C(C)C)cc1[NH2+]c1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1	Cc1cc([O-])c(C(C)C)cc1Nc1ccc(O)cc1,Cc1cc(O)c(C(C)C)cc1Nc1ccc([O-])cc1,Cc1cc([O-])c(C(C)C)cc1[NH2+]c1ccc([O-])cc1	mol15485	Cc1cc(O)c(C(C)C)cc1Nc1ccc(O)cc1
8.62	Datawarrior	1	0	CCCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15486	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.6199999	OCHEM	1	0	CCCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15486	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
8.61999988555908	QSARToolbox	1	0	CCCC(=O)C1(c2cccc(O)c2)CC[NH+](C)CC1	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,CCCC(=O)C1(c2cccc([O-])c2)CC[NH+](C)CC1	mol15486	CCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
9.03	Datawarrior	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1	mol15487	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1
9.0299997	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1	mol15487	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1
9.02999973297119	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1	mol15487	CCOC(=O)C1(c2ccccc2)CCN(CC)CC1
11.48	Datawarrior	0	-1	CN(C)Cc1cc(OCc2ccccc2)ccc1O,C[NH+](C)Cc1cc(OCc2ccccc2)ccc1[O-]	CN(C)Cc1cc(OCc2ccccc2)ccc1[O-]	mol15488	CN(C)Cc1cc(OCc2ccccc2)ccc1O
11.79	AttenGpKa training set	0	-1	CN(C)Cc1cc(OCc2ccccc2)ccc1O,C[NH+](C)Cc1cc(OCc2ccccc2)ccc1[O-]	CN(C)Cc1cc(OCc2ccccc2)ccc1[O-]	mol15488	CN(C)Cc1cc(OCc2ccccc2)ccc1O
10.23	Datawarrior	0	-1	C[NH+](C)Cc1cc(C(=O)c2ccccc2)ccc1[O-],CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1[O-]	mol15489	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O
9.67	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C(=O)c2ccccc2)ccc1[O-],CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1[O-]	mol15489	CN(C)Cc1cc(C(=O)c2ccccc2)ccc1O
11.85	Datawarrior	0	-1	COc1ccc(NC(=S)c2ccc(OC)cc2)cc1	COc1ccc([N-]C(=S)c2ccc(OC)cc2)cc1	mol15490	COc1ccc(NC(=S)c2ccc(OC)cc2)cc1
9.8	Datawarrior	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.94	Datawarrior	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
9.8000002	OCHEM	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.9400001	OCHEM	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
4.94000005722046	QSARToolbox	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
9.7	AttenGpKa training set	0	-1	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
5.04	AttenGpKa training set	1	0	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@@H](CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@@H](CC(C)(C)C)c1ccc2cccnc2c1O	mol15491	C=CC(CC(C)(C)C)c1ccc2cccnc2c1O
8.88	Datawarrior	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.98	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.1	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.3	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.8800001	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.02	Baltruschat ChEMBL	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.84000015258789	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.60000038146973	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.886666667	AttenGpKa training set	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
11.79	Datawarrior	0	-1	CC(C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1	CC(C)N[C@H](c1ccccc1)[C@H]([O-])c1ccccc1	mol15492	CC(C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1
10.14	Datawarrior	0	-1	COc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1	COc1ccc(C(=S)[N-]c2ccc(Cl)c(Cl)c2)cc1	mol15493	COc1ccc(C(=S)Nc2ccc(Cl)c(Cl)c2)cc1
11.53	Datawarrior	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
11.5299997329712	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
11.55	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol15494	COc1ccc(S(=O)(=O)NCc2ccccc2)cc1
3.96	Datawarrior	1	0	Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21,Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21	mol15495	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21
3.96000003814697	QSARToolbox	1	0	Cn1[nH+]cc2c(NC(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)[nH+]cnc21,Cn1ncc2c([NH2+]C(C)(C)CC(C)(C)C)ncnc21,Cn1ncc2c(NC(C)(C)CC(C)(C)C)nc[nH+]c21	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21	mol15495	Cn1ncc2c(NC(C)(C)CC(C)(C)C)ncnc21
10.6	Datawarrior	1	0	CCC[C@H]1NC(Nc2ccc(SC)cc2)=NC(N)=[NH+]1,CCC[C@@H]1N=C(N)[NH+]=C(Nc2ccc(SC)cc2)N1	CCC[C@@H]1N=C(N)N=C(Nc2ccc(SC)cc2)N1	mol15496	CCCC1N=C(N)N=C(Nc2ccc(SC)cc2)N1
8.69	Datawarrior	-1	-2	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
2.36	Datawarrior	0	-1	CC(=O)c1cc(F)cc(NC(=O)c2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2n[nH+]n[nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
2.3599999	OCHEM	0	-1	CC(=O)c1cc(F)cc(NC(=O)c2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2n[nH+]n[nH]2)c1[O-],CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
8.6899995803833	QSARToolbox	-1	-2	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1O,CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1[O-]	CC(=O)c1cc(F)cc(NC(=O)c2nnn[n-]2)c1[O-]	mol15497	CC(=O)c1cc(F)cc(NC(=O)c2nnn[nH]2)c1O
7.1	Datawarrior	-1	-2	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1[O-]	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
4.2	Datawarrior	0	-1	CC(=O)c1cc(F)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(F)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
4.1999998	OCHEM	0	-1	CC(=O)c1cc(F)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(F)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
4.19999980926514	QSARToolbox	0	-1	CC(=O)c1cc(F)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(F)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(F)cc(C(=O)Nc2nnn[n-]2)c1O	mol15498	CC(=O)c1cc(F)cc(C(=O)Nc2nnn[nH]2)c1O
2.37	Datawarrior	2	1	Cc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1C	Cc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1C,Cc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1C	mol15499	Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1C
2.16	Datawarrior	2	1	CCc1cccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)c1,CCc1cccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)c1,CCc1cccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)c1	CCc1cccc(/N=N/c2ccc([NH+](C)C)cc2)c1,CCc1cccc(/N=[NH+]/c2ccc(N(C)C)cc2)c1	mol15500	CCc1cccc(/N=N/c2ccc(N(C)C)cc2)c1
6.87	Datawarrior	-1	-2	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])CN(CC(=O)[O-])Cc1nc2ccccc2[nH]1	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
3.95	Datawarrior	0	-1	O=C([O-])C[NH+](CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)O)Cc1[nH]c2ccccc2[nH+]1,O=C([O-])C[NH+](CC(=O)O)Cc1nc2ccccc2[nH]1	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
6.8699999	OCHEM	-1	-2	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])CN(CC(=O)[O-])Cc1nc2ccccc2[nH]1	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
6.86999988555908	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[nH]1,O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1nc2ccccc2[nH]1,O=C([O-])CN(CC(=O)[O-])Cc1[nH]c2ccccc2[nH+]1	O=C([O-])CN(CC(=O)O)Cc1nc2ccccc2[n-]1,O=C([O-])CN(CC(=O)[O-])Cc1nc2ccccc2[nH]1	mol15501	O=C(O)CN(CC(=O)O)Cc1nc2ccccc2[nH]1
8.6	Datawarrior	0	-1	CO[P@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CO[P@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol15502	COP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
8.6000004	OCHEM	0	-1	CO[P@](=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1	CO[P@](=O)([N-]c1nccs1)c1ccc([N+](=O)[O-])cc1	mol15502	COP(=O)(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
10.23	Datawarrior	0	-1	CN(C)Cc1cc(/[NH+]=N/c2ccccc2)ccc1[O-],CN(C)Cc1cc(/N=[NH+]/c2ccccc2)ccc1[O-],CN(C)Cc1cc(/N=N/c2ccccc2)ccc1O,C[NH+](C)Cc1cc(/N=N/c2ccccc2)ccc1[O-]	CN(C)Cc1cc(/N=N/c2ccccc2)ccc1[O-]	mol15503	CN(C)Cc1cc(/N=N/c2ccccc2)ccc1O
0.68	Datawarrior	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
0.68000001	OCHEM	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
0.680000007152557	QSARToolbox	1	0	N#C[C@@H]1C=C[NH+](Cc2cccc(F)c2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2cccc(F)c2)C=C1C(N)=O	mol15504	N#CC1C=CN(Cc2cccc(F)c2)C=C1C(N)=O
3.01	Datawarrior	1	0	[NH3+]c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1	mol15505	Nc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
5.87	Datawarrior	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
14.4	Datawarrior	-1	-2	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
5.8699999	OCHEM	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
5.86999988555908	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol15506	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.52	Datawarrior	0	-1	Cc1cc(C)[nH+]c(NS(=O)(=O)c2ccc([O-])cc2)n1,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc([O-])cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc([O-])cc2)n1	mol15507	Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1
9.16	Datawarrior	-1	-2	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc([O-])cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1	mol15507	Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1
5.9	Datawarrior	0	-1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1O,Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	mol15508	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]
5.9000001	OCHEM	0	-1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1O,Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)[n+]1[O-]	mol15508	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)[n+]1[O-]
8.31	Datawarrior	2	1	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/[O-]	mol15509	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O
8.3100004	OCHEM	2	1	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/[O-]	mol15509	C[N+](C)(C)CCC[N+](C)(C)CCCNC(=O)/C=N/O
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCCN	mol3270	CCCCCCCCCCCCCCCCCCN
10.65	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCCN	mol3270	CCCCCCCCCCCCCCCCCCN
7.6	Datawarrior	1	0	CCCCCCCCCC[NH+](C[C@H](C)O)C[C@H](C)O	CCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O	mol3258	CCCCCCCCCCN(CC(C)O)CC(C)O
7.5999999	OCHEM	1	0	CCCCCCCCCC[NH+](C[C@H](C)O)C[C@H](C)O	CCCCCCCCCCN(C[C@H](C)O)C[C@H](C)O	mol3258	CCCCCCCCCCN(CC(C)O)CC(C)O
9.02	Datawarrior	1	0	CN(C)CCCCCCCCCCNC(=O)/C=[NH+]/O,C[NH+](C)CCCCCCCCCCNC(=O)/C=N/O	C[NH+](C)CCCCCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCCCCNC(=O)/C=N/O	mol15510	CN(C)CCCCCCCCCCNC(=O)/C=N/O
10.57	Datawarrior	0	-1	C[NH+](C)CCCCCCCCCCNC(=O)/C=N/[O-],CN(C)CCCCCCCCCCNC(=O)/C=N/O	CN(C)CCCCCCCCCCNC(=O)/C=N/[O-]	mol15510	CN(C)CCCCCCCCCCNC(=O)/C=N/O
4.38	Datawarrior	0	-1	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol15511	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
7.62	Datawarrior	-1	-2	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	mol15511	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
3.14	Datawarrior	1	0	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	mol15511	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
3.14000010490417	QSARToolbox	1	0	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O	NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]	mol15511	NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
8.84	Datawarrior	1	0	C[NH+]1C[C@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol15512	CN1C[C@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
8.3	Datawarrior	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol15513	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21
9.12	Datawarrior	1	0	c1ccc([C@@H]2C[NH+]3CCC[C@@H]3c3ccccc32)cc1	c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1	mol15514	c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
4.49	Datawarrior	1	0	Cc1c([NH3+])ccc2c1-c1c(ccc3ccccc13)C2	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2	mol15515	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2
4.4899998	OCHEM	1	0	Cc1c([NH3+])ccc2c1-c1c(ccc3ccccc13)C2	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2	mol15515	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2
4.48999977111816	QSARToolbox	1	0	Cc1c([NH3+])ccc2c1-c1c(ccc3ccccc13)C2	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2	mol15515	Cc1c(N)ccc2c1-c1c(ccc3ccccc13)C2
9.13	Datawarrior	1	0	C[C@H]1C[C@@]23[C@@H]4CCC[NH+]2CCC[C@H]3[C@@H](O)C[C@H]4C1=O	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@@H](O)C[C@H]4C1=O	mol15516	C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@H]3[C@@H](O)C[C@H]4C1=O
8.02	Datawarrior	1	0	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
5.17	Datawarrior	2	1	C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
8.0200005	OCHEM	1	0	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
5.17000007629395	QSARToolbox	2	1	C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12	CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12,C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12	mol15517	CN1CCCC1c1cncc2[nH]c3ccccc3c12
4.35	Datawarrior	0	-1	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(c2ccccc2)C(=O)c2ccccc21	mol15518	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21
4.3499999	OCHEM	0	-1	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(c2ccccc2)C(=O)c2ccccc21	mol15518	O=C1C(O)=C(c2ccccc2)C(=O)c2ccccc21
-2.81	Datawarrior	2	1	C(=C\c1[nH+][nH+]nn1-c1ccccc1)\c1ccccc1,C(=C\c1n[nH+][nH+]n1-c1ccccc1)\c1ccccc1,C(=C\c1[nH+]n[nH+]n1-c1ccccc1)\c1ccccc1	C(=C\c1nn[nH+]n1-c1ccccc1)\c1ccccc1,C(=C\c1[nH+]nnn1-c1ccccc1)\c1ccccc1,C(=C\c1n[nH+]nn1-c1ccccc1)\c1ccccc1	mol15519	C(=C\c1nnnn1-c1ccccc1)\c1ccccc1
-2.3	Datawarrior	1	0	C(=C/c1n[nH+]nn1-c1ccccc1)\c1ccccc1,C(=C/c1[nH+]nnn1-c1ccccc1)\c1ccccc1,C(=C/c1nn[nH+]n1-c1ccccc1)\c1ccccc1	C(=C/c1nnnn1-c1ccccc1)\c1ccccc1	mol15520	C(=C/c1nnnn1-c1ccccc1)\c1ccccc1
2.99	Datawarrior	2	1	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)[nH+]n12,C[NH+](C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)nn12,CN(C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	mol15521	CN(C)Cc1cnc2ccc(-c3ccccc3)nn12
2.99000000953674	QSARToolbox	2	1	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)[nH+]n12,C[NH+](C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	CN(C)Cc1c[nH+]c2ccc(-c3ccccc3)nn12,C[NH+](C)Cc1cnc2ccc(-c3ccccc3)nn12,CN(C)Cc1cnc2ccc(-c3ccccc3)[nH+]n12	mol15521	CN(C)Cc1cnc2ccc(-c3ccccc3)nn12
5.82	Datawarrior	0	-1	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O	Cc1nc2c(n1C)C(=O)c1[n-]c(=O)[nH]c(=O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[n-]c(=O)c1C2=O	mol15522	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O
5.8200002	OCHEM	0	-1	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O	Cc1nc2c(n1C)C(=O)c1[n-]c(=O)[nH]c(=O)c1C2=O,Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[n-]c(=O)c1C2=O	mol15522	Cc1nc2c(n1C)C(=O)c1[nH]c(=O)[nH]c(=O)c1C2=O
7.63	Datawarrior	0	-1	OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2c[nH+]c3c([S-])ncnc32)[C@@H](O)[C@H]1O,OC[C@@H]1O[C@H](n2cnc3c([S-])nc[nH+]c32)[C@@H](O)[C@H]1O	OC[C@@H]1O[C@H](n2cnc3c([S-])ncnc32)[C@@H](O)[C@H]1O	mol15523	OC[C@@H]1O[C@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@H]1O
3.09	Datawarrior	1	0	COc1ccc(-c2[nH]c3cncnc3[nH+]2)c(OC)c1,COc1ccc(-c2nc3[nH+]cncc3[nH]2)c(OC)c1,COc1ccc(-c2nc3nc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
9.92	Datawarrior	0	-1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[n-]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
9.9200001	OCHEM	0	-1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[n-]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
3.0899999	OCHEM	1	0	COc1ccc(-c2[nH]c3cncnc3[nH+]2)c(OC)c1,COc1ccc(-c2nc3[nH+]cncc3[nH]2)c(OC)c1,COc1ccc(-c2nc3nc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
3.08999991416931	QSARToolbox	1	0	COc1ccc(-c2[nH]c3cncnc3[nH+]2)c(OC)c1,COc1ccc(-c2nc3[nH+]cncc3[nH]2)c(OC)c1,COc1ccc(-c2nc3nc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1	mol15524	COc1ccc(-c2nc3ncncc3[nH]2)c(OC)c1
3.8	Datawarrior	1	0	COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2cn[nH]c2[nH+]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH][nH+]cc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
12.02	Datawarrior	0	-1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1	COc1cc([S@@+](C)[O-])ccc1-c1nc2[nH]ncc2[n-]1,COc1cc([S@@+](C)[O-])ccc1-c1nc2[n-]ncc2[nH]1	mol15525	COc1cc([S+](C)[O-])ccc1-c1nc2[nH]ncc2[nH]1
5.5	Datawarrior	1	0	[NH3+]c1ccc2nc(/C=C/c3ccccc3)ccc2c1,Nc1ccc2[nH+]c(/C=C/c3ccccc3)ccc2c1	Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1	mol15526	Nc1ccc2nc(/C=C/c3ccccc3)ccc2c1
9.3	Datawarrior	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc2ccccc12,Nc1cc(/C=C/c2ccccc2)[nH+]c2ccccc12	Nc1cc(/C=C/c2ccccc2)nc2ccccc12	mol15527	Nc1cc(/C=C/c2ccccc2)nc2ccccc12
9.30000019073486	QSARToolbox	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc2ccccc12,Nc1cc(/C=C/c2ccccc2)[nH+]c2ccccc12	Nc1cc(/C=C/c2ccccc2)nc2ccccc12	mol15527	Nc1cc(/C=C/c2ccccc2)nc2ccccc12
4.17	Datawarrior	1	0	Cc1ccc2c(c1)[nH+]cn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	Cc1ccc2c(c1)ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	mol15528	Cc1ccc2c(c1)ncn2[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
8.49	Datawarrior	1	0	COc1ccc(-c2cc3c[nH+]ccc3[nH]2)c(OC)c1	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1	mol15529	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1
8.4899998	OCHEM	1	0	COc1ccc(-c2cc3c[nH+]ccc3[nH]2)c(OC)c1	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1	mol15529	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1
8.47000026702881	QSARToolbox	1	0	COc1ccc(-c2cc3c[nH+]ccc3[nH]2)c(OC)c1	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1	mol15529	COc1ccc(-c2cc3cnccc3[nH]2)c(OC)c1
8.29	Datawarrior	1	0	COc1ccc(-c2cc3cc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1	mol15530	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1
8.27000045776367	QSARToolbox	1	0	COc1ccc(-c2cc3cc[nH+]cc3[nH]2)c(OC)c1	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1	mol15530	COc1ccc(-c2cc3ccncc3[nH]2)c(OC)c1
6.04	Datawarrior	0	-1	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
3.59	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
3.5899999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
6.03999996185303	QSARToolbox	0	-1	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12,Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
6.58	Datawarrior	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
3.82	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
3.8199999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.5799999	OCHEM	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.57999992370606	QSARToolbox	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12,Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.35	Datawarrior	0	-1	Cc1c(C(=O)[O-])sc2cc(Cn3cc[nH+]c3)ccc12,Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12	Cc1c(C(=O)[O-])sc2cc(Cn3ccnc3)ccc12	mol15533	Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12
6.3499999	OCHEM	0	-1	Cc1c(C(=O)[O-])sc2cc(Cn3cc[nH+]c3)ccc12,Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12	Cc1c(C(=O)[O-])sc2cc(Cn3ccnc3)ccc12	mol15533	Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12
6.34999990463257	QSARToolbox	0	-1	Cc1c(C(=O)[O-])sc2cc(Cn3cc[nH+]c3)ccc12,Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12	Cc1c(C(=O)[O-])sc2cc(Cn3ccnc3)ccc12	mol15533	Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12
7.7	Datawarrior	0	-1	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1	[O-]c1n[nH]c(-c2ccccc2)c1Cc1ccccc1,Oc1n[n-]c(-c2ccccc2)c1Cc1ccccc1	mol15534	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1
7.6999998	OCHEM	0	-1	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1	[O-]c1n[nH]c(-c2ccccc2)c1Cc1ccccc1,Oc1n[n-]c(-c2ccccc2)c1Cc1ccccc1	mol15534	Oc1n[nH]c(-c2ccccc2)c1Cc1ccccc1
7.8	Datawarrior	0	-1	Cc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15537	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.8000002	OCHEM	0	-1	Cc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15537	Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O
3.52	Datawarrior	1	0	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.27	Datawarrior	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.270000010728836	QSARToolbox	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
3.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1,Nc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15538	Nc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
3.51	Datawarrior	1	0	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
0.26	Datawarrior	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
0.259999990463257	QSARToolbox	2	1	[NH3+]c1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
3.50999999046326	QSARToolbox	1	0	Nc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1,[NH3+]c1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15539	Nc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
2.87	Datawarrior	1	0	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
-0.1	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
2.8699999	OCHEM	1	0	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
2.86999988555908	QSARToolbox	1	0	Nc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1,[NH3+]c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15540	Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
2.8	Datawarrior	1	0	[NH3+]c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15541	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
-0.05	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	[NH3+]c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	mol15541	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
2.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1,Nc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15541	Nc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
6.08	Datawarrior	0	-1	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.91	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.9100001	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
6.0799999	OCHEM	0	-1	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.91000008583069	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12,Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
8.9	Datawarrior	1	0	CCC[NH2+]C1c2ccccc2C=Cc2ccccc21	CCCNC1c2ccccc2C=Cc2ccccc21	mol15543	CCCNC1c2ccccc2C=Cc2ccccc21
8.8999996	OCHEM	1	0	CCC[NH2+]C1c2ccccc2C=Cc2ccccc21	CCCNC1c2ccccc2C=Cc2ccccc21	mol15543	CCCNC1c2ccccc2C=Cc2ccccc21
8.89999961853027	QSARToolbox	1	0	CCC[NH2+]C1c2ccccc2C=Cc2ccccc21	CCCNC1c2ccccc2C=Cc2ccccc21	mol15543	CCCNC1c2ccccc2C=Cc2ccccc21
0.57	Datawarrior	1	0	O=Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15544	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.56999999	OCHEM	1	0	O=Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15544	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.569999992847443	QSARToolbox	1	0	O=Cc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15544	O=Cc1ccc(-c2cnc(-c3ccccc3)o2)cc1
0.02	Datawarrior	1	0	O=Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15545	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.0199999995529652	QSARToolbox	1	0	O=Cc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15545	O=Cc1ccc(-c2ncc(-c3ccccc3)o2)cc1
1.25	Datawarrior	1	0	COc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol15546	COc1ccc(-c2ncc(-c3ccccc3)o2)cc1
1.05	Datawarrior	1	0	COc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15547	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1
1.04999995231628	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccccc3)o2)cc1	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1	mol15547	COc1ccc(-c2cnc(-c3ccccc3)o2)cc1
8.72	Datawarrior	0	-1	[O-]c1oc(-c2ccccc2)[nH+]c1Cc1ccccc1,Oc1oc(-c2ccccc2)nc1Cc1ccccc1	[O-]c1oc(-c2ccccc2)nc1Cc1ccccc1	mol15548	Oc1oc(-c2ccccc2)nc1Cc1ccccc1
8.7200003	OCHEM	0	-1	[O-]c1oc(-c2ccccc2)[nH+]c1Cc1ccccc1,Oc1oc(-c2ccccc2)nc1Cc1ccccc1	[O-]c1oc(-c2ccccc2)nc1Cc1ccccc1	mol15548	Oc1oc(-c2ccccc2)nc1Cc1ccccc1
1.12	Datawarrior	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol15549	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
1.12000000476837	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(C)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1	mol15549	Cc1ccc(-c2cnc(-c3ccc(C)cc3)o2)cc1
0.58	Datawarrior	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15550	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.57999998	OCHEM	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15550	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.579999983310699	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	mol15550	Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1
0.56	Datawarrior	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15551	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
0.560000002384186	QSARToolbox	1	0	Cc1ccc(-c2c[nH+]c(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1	mol15551	Cc1ccc(-c2cnc(-c3ccc(Br)cc3)o2)cc1
8.35	Datawarrior	0	-1	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCF,C[C@@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CC[NH+]2CCF	C[C@@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CCN2CCF	mol15552	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCF
0.88	Datawarrior	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15553	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
0.879999995231628	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Cl)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	mol15553	Cc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1
0.87	Datawarrior	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15554	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
0.870000004768372	QSARToolbox	1	0	Cc1ccc(-c2[nH+]cc(-c3ccc(Br)cc3)o2)cc1	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	mol15554	Cc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1
2.91	Datawarrior	1	0	COc1cc2c(O)cc(C)[nH+]c2c2c(C)c(C)oc12	COc1cc2c([O-])cc(C)[nH+]c2c2c(C)c(C)oc12,COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12	mol15555	COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12
2.9100001	OCHEM	1	0	COc1cc2c(O)cc(C)[nH+]c2c2c(C)c(C)oc12	COc1cc2c([O-])cc(C)[nH+]c2c2c(C)c(C)oc12,COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12	mol15555	COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12
2.91000008583069	QSARToolbox	1	0	COc1cc2c(O)cc(C)[nH+]c2c2c(C)c(C)oc12	COc1cc2c([O-])cc(C)[nH+]c2c2c(C)c(C)oc12,COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12	mol15555	COc1cc2c(O)cc(C)nc2c2c(C)c(C)oc12
12.5	Datawarrior	0	-1	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.53	Datawarrior	1	0	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.4	Datawarrior	1	0	Nc1nc2c(c[nH+]1)ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1,Nc1ncc2[nH+]cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	mol15557	Nc1ncc2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1
3.9	Datawarrior	1	0	Nc1nc[nH+]c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,Nc1ncnc2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,Nc1[nH+]cnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12,[NH3+]c1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12	Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12	mol15558	Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12
-0.97	Datawarrior	2	1	Nc1nc2c([nH+]cn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)[nH+]1,Nc1[nH+]c(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	Nc1nc(O)c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1,Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)[nH+]1,Nc1nc([O-])c2[nH+]cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	mol15559	Nc1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1
3.86	Datawarrior	1	0	COc1ccc(/C=N/c2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(/C=N/c2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(/C=N/c2ncc3nc[nH]c3[nH+]2)cc1,COc1ccc(/C=[NH+]/c2ncc3nc[nH]c3n2)cc1	COc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1	mol15560	COc1ccc(/C=N/c2ncc3nc[nH]c3n2)cc1
5.41	Datawarrior	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
4.81	Datawarrior	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
5.1100001	OCHEM	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
4.80999994277954	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
5.40999984741211	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2	mol15561	Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2
6.49	Datawarrior	1	0	COc1ccc(-c2nc3c[nH+]ccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3ccncc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1	mol15562	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1
6.4899998	OCHEM	1	0	COc1ccc(-c2nc3c[nH+]ccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3ccncc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1	mol15562	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1
6.51999998092651	QSARToolbox	1	0	COc1ccc(-c2nc3c[nH+]ccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3ccncc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1	mol15562	COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1
4.63	Datawarrior	1	0	COc1ccc(-c2nc3[nH+]cccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1	mol15563	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1
4.6300001	OCHEM	1	0	COc1ccc(-c2nc3[nH+]cccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1	mol15563	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1
4.63000011444092	QSARToolbox	1	0	COc1ccc(-c2nc3[nH+]cccc3[nH]2)c(OC)c1,COc1ccc(-c2[nH]c3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1	mol15563	COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1
4.34	Datawarrior	1	0	COc1ccc(-c2cn3ccc[nH+]c3n2)c(OC)c1,COc1ccc(-c2cn3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3cccnc3n2)c(OC)c1	mol15564	COc1ccc(-c2cn3cccnc3n2)c(OC)c1
4.3400002	OCHEM	1	0	COc1ccc(-c2cn3ccc[nH+]c3n2)c(OC)c1,COc1ccc(-c2cn3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3cccnc3n2)c(OC)c1	mol15564	COc1ccc(-c2cn3cccnc3n2)c(OC)c1
4.34000015258789	QSARToolbox	1	0	COc1ccc(-c2cn3ccc[nH+]c3n2)c(OC)c1,COc1ccc(-c2cn3cccnc3[nH+]2)c(OC)c1	COc1ccc(-c2cn3cccnc3n2)c(OC)c1	mol15564	COc1ccc(-c2cn3cccnc3n2)c(OC)c1
10.9	Datawarrior	0	-1	COc1cccc(OC)c1-c1nc2cnccc2[nH]1	COc1cccc(OC)c1-c1nc2cnccc2[n-]1	mol15565	COc1cccc(OC)c1-c1nc2cnccc2[nH]1
6.34	Datawarrior	1	0	COc1cccc(OC)c1-c1[nH]c2ccncc2[nH+]1,COc1cccc(OC)c1-c1nc2c[nH+]ccc2[nH]1	COc1cccc(OC)c1-c1nc2cnccc2[nH]1	mol15565	COc1cccc(OC)c1-c1nc2cnccc2[nH]1
6.3400002	OCHEM	1	0	COc1cccc(OC)c1-c1[nH]c2ccncc2[nH+]1,COc1cccc(OC)c1-c1nc2c[nH+]ccc2[nH]1	COc1cccc(OC)c1-c1nc2cnccc2[nH]1	mol15565	COc1cccc(OC)c1-c1nc2cnccc2[nH]1
4.85	Datawarrior	1	0	COc1cccc(OC)c1-c1nc2[nH+]cccc2[nH]1,COc1cccc(OC)c1-c1[nH]c2cccnc2[nH+]1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
11.26	Datawarrior	0	-1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	COc1cccc(OC)c1-c1nc2ncccc2[n-]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
4.8499999	OCHEM	1	0	COc1cccc(OC)c1-c1nc2[nH+]cccc2[nH]1,COc1cccc(OC)c1-c1[nH]c2cccnc2[nH+]1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
4.84999990463257	QSARToolbox	1	0	COc1cccc(OC)c1-c1nc2[nH+]cccc2[nH]1,COc1cccc(OC)c1-c1[nH]c2cccnc2[nH+]1	COc1cccc(OC)c1-c1nc2ncccc2[nH]1	mol15566	COc1cccc(OC)c1-c1nc2ncccc2[nH]1
7.2	Datawarrior	1	0	CNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15567	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.1999998	OCHEM	1	0	CNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15567	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.19999980926514	QSARToolbox	1	0	CNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15567	CNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
2.35	Datawarrior	0	-1	CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O	CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@H]1O	mol15568	CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O
11.4	Datawarrior	0	-1	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1N	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
4.19	Datawarrior	1	0	CC(=C(S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+],CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
4.1900001	OCHEM	1	0	CC(=C(S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+],CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	CC(=C([S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N,CC(=C([S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N,CC(=C([S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+]	mol15569	CC(=C(S)CCO)N(C=O)Cc1cnc(C)nc1N
1.86	Datawarrior	2	1	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
9.55	Datawarrior	-1	-2	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O,NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
8.1	Datawarrior	0	-1	NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O,NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
3.26	Datawarrior	1	0	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O	NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
2.5599999	OCHEM	2	1	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O,NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
9.5500002	OCHEM	-1	-2	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)O,NC1=N[C@H](CC(=O)O)C(=O)N1CCC[C@@H](N)C(=O)[O-],NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
6.69	Datawarrior	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.76	Datawarrior	2	1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
7.78	Datawarrior	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.75999999046326	QSARToolbox	2	1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol15571	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.49	Datawarrior	0	-1	CN(C)C(=O)n1[nH+]c(C(C)(C)C)nc1SCC(=O)[O-],CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O,CN(C)C(=O)n1nc(C(C)(C)C)[nH+]c1SCC(=O)[O-]	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)[O-]	mol15572	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O
3.49000000953674	QSARToolbox	0	-1	CN(C)C(=O)n1[nH+]c(C(C)(C)C)nc1SCC(=O)[O-],CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O,CN(C)C(=O)n1nc(C(C)(C)C)[nH+]c1SCC(=O)[O-]	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)[O-]	mol15572	CN(C)C(=O)n1nc(C(C)(C)C)nc1SCC(=O)O
10.07	Datawarrior	1	0	C[NH+](C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol15573	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1
10.0699996948242	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1	mol15573	CN(C)CCCCC(=O)Oc1cccc([N+](=O)[O-])c1
9.9	Datawarrior	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.8999996	OCHEM	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol15574	CN(C)CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
8.83	Datawarrior	0	-1	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1	CCOc1ccc(C(=O)[N-]C(=S)N(CC)CC)cc1	mol15575	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1
8.8299999	OCHEM	0	-1	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1	CCOc1ccc(C(=O)[N-]C(=S)N(CC)CC)cc1	mol15575	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1
8.82999992370606	QSARToolbox	0	-1	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1	CCOc1ccc(C(=O)[N-]C(=S)N(CC)CC)cc1	mol15575	CCOc1ccc(C(=O)NC(=S)N(CC)CC)cc1
8.26	Datawarrior	0	-1	NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	mol15576	NNC(=O)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
8.2600002	OCHEM	0	-1	NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	mol15576	NNC(=O)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
8.26000022888184	QSARToolbox	0	-1	NNC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	N[N-]C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	mol15576	NNC(=O)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
7.68	Datawarrior	1	0	CCC[NH+](CCC)CC(=O)Nc1c(C)cccc1C	CCCN(CCC)CC(=O)Nc1c(C)cccc1C	mol15577	CCCN(CCC)CC(=O)Nc1c(C)cccc1C
7.6799998	OCHEM	1	0	CCC[NH+](CCC)CC(=O)Nc1c(C)cccc1C	CCCN(CCC)CC(=O)Nc1c(C)cccc1C	mol15577	CCCN(CCC)CC(=O)Nc1c(C)cccc1C
11.4	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1	mol15578	Cc1ccc(S(=O)(=O)NC(CC(N)=O)C(=O)O)cc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1	mol15578	Cc1ccc(S(=O)(=O)NC(CC(N)=O)C(=O)O)cc1
9.5	Datawarrior	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.57	Datawarrior	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.6	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.25	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.58	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.7	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.54	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.5349998	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.55	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.3	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.19	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.60000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.31999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
9.525	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol102	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
4.66	Datawarrior	1	0	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1O,CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O	CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O-],CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O	mol15579	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O
4.6599998	OCHEM	1	0	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1O,CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O	CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O-],CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O	mol15579	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O
9.48	Datawarrior	1	0	CCCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCCNCc1ccc(C)cc1	mol15580	CCCCCCCCCCNCc1ccc(C)cc1
9.4799995	OCHEM	1	0	CCCCCCCCCC[NH2+]Cc1ccc(C)cc1	CCCCCCCCCCNCc1ccc(C)cc1	mol15580	CCCCCCCCCCNCc1ccc(C)cc1
4.12	Datawarrior	1	0	CCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCNc1ccccc1	mol15581	CCCCCCCCCCCCNc1ccccc1
4.1199999	OCHEM	1	0	CCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCNc1ccccc1	mol15581	CCCCCCCCCCCCNc1ccccc1
4.11999988555908	QSARToolbox	1	0	CCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCNc1ccccc1	mol15581	CCCCCCCCCCCCNc1ccccc1
4.89	Datawarrior	1	0	CCCCCC[NH+](CCCCCC)c1ccccc1	CCCCCCN(CCCCCC)c1ccccc1	mol15582	CCCCCCN(CCCCCC)c1ccccc1
4.8899999	OCHEM	1	0	CCCCCC[NH+](CCCCCC)c1ccccc1	CCCCCCN(CCCCCC)c1ccccc1	mol15582	CCCCCCN(CCCCCC)c1ccccc1
4.8899998664856	QSARToolbox	1	0	CCCCCC[NH+](CCCCCC)c1ccccc1	CCCCCCN(CCCCCC)c1ccccc1	mol15582	CCCCCCN(CCCCCC)c1ccccc1
4.6	Datawarrior	0	-1	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)O	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)[O-]	mol15583	C=C(C)[C@@H]1CN(C(C)=O)[C@H](C(=O)OC)[C@@H]1CC(=O)O
11.06	Datawarrior	0	-1	CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15584	CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
11.0600004196167	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	[CH2-]C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCC,CCOC(=O)[C-](Cc1ccc([N+](=O)[O-])cc1)C(C)=O	mol15584	CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(C)=O
8.25	Datawarrior	0	-1	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1O,Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c1[O-]	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1[O-]	mol15585	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(C)c1O
6.67	Datawarrior	1	0	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15586	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.6700001	OCHEM	1	0	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15586	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
6.67000007629395	QSARToolbox	1	0	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl,CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	mol15586	CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl
9.3	Datawarrior	1	0	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
5.9	Datawarrior	3	2	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
6.5	Datawarrior	2	1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)[nH+]1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCC[NH3+])n1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
9.3000002	OCHEM	1	0	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1	CCCNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol15587	CCCNC(=O)C(Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
11.0	Datawarrior	1	0	CCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCC	CCCCCCCCCCCCCNCCCCCCCCCCCCC	mol3262	CCCCCCCCCCCCCNCCCCCCCCCCCCC
9.4	Datawarrior	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3271	CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
9.3999996	OCHEM	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3271	CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
4.6	OCHEM	1	0	CCCCCCCCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3271	CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O
6.81	Datawarrior	1	0	c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)nn2)cc1	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
3.36	Datawarrior	2	1	c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+][nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)[nH+]n2)cc1	c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
6.8099999	OCHEM	1	0	c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)nn2)cc1	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
3.42000007629395	QSARToolbox	2	1	c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+][nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)[nH+]n2)cc1	c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)n[nH+]2)cc1,c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)[nH+]n2)cc1,c1ccc(-c2cc(-c3ccccc3)c([NH2+]CCN3CCOCC3)nn2)cc1	mol15589	c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1
8.92	Datawarrior	1	0	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15590	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.92000007629395	QSARToolbox	1	0	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15590	COc1c(C)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.82	Datawarrior	1	0	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15591	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.81999969482422	QSARToolbox	1	0	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15591	COc1ccc(F)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.79	Datawarrior	1	0	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15592	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.78999996185303	QSARToolbox	1	0	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15592	COc1ccc(I)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.73	Datawarrior	1	0	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15593	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.72999954223633	QSARToolbox	1	0	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15593	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
6.8	Datawarrior	-1	-2	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)[nH+]c2c1	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1	mol15594	Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1
6.8000002	OCHEM	-1	-2	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1,Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)[nH+]c2c1	Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1	mol15594	Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1
8.09	Datawarrior	1	0	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1C[NH+](C)CC2)OCO3	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3	mol15595	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
8.0900002	OCHEM	1	0	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1C[NH+](C)CC2)OCO3	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3	mol15595	COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3
8.86	Datawarrior	1	0	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15596	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.85999965667725	QSARToolbox	1	0	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15596	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.86	Datawarrior	1	0	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c([NH3+])cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15597	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.85999965667725	QSARToolbox	1	0	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c([NH3+])cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15597	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
5.43	Datawarrior	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)nc12	mol15598	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)nc12
5.4299998	OCHEM	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)nc12	mol15598	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)nc12
5.42999982833862	QSARToolbox	2	1	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)[nH+]c12	Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)nc12,Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)[nH+]c12,Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)nc12	mol15598	Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)nc12
6.69	Datawarrior	1	0	CNC(=O)C=C(c1ccc2nc([NH3+])n(C(C)C)c2c1)c1cccc(F)c1F,CNC(=O)C=C(c1ccc2[nH+]c(N)n(C(C)C)c2c1)c1cccc(F)c1F	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F	mol15599	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F
6.6900001	OCHEM	1	0	CNC(=O)C=C(c1ccc2nc([NH3+])n(C(C)C)c2c1)c1cccc(F)c1F,CNC(=O)C=C(c1ccc2[nH+]c(N)n(C(C)C)c2c1)c1cccc(F)c1F	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F	mol15599	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F
6.69000005722046	QSARToolbox	1	0	CNC(=O)C=C(c1ccc2nc([NH3+])n(C(C)C)c2c1)c1cccc(F)c1F,CNC(=O)C=C(c1ccc2[nH+]c(N)n(C(C)C)c2c1)c1cccc(F)c1F	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F	mol15599	CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F
9.25	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1	mol15600	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1
4.67	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1-c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1	mol15600	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1
4.67000007629395	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1-c1ccccc1	Cc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1-c1ccccc1,Cc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1-c1ccccc1	mol15600	Cc1ccccc1C(=NCCCN(C)C)c1ccccc1-c1ccccc1
7.2	Datawarrior	0	-1	CCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15601	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.1999998	OCHEM	0	-1	CCCCCCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15601	CCCCCCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.52	Datawarrior	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1	mol15602	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1
7.51999998092651	QSARToolbox	1	0	O=C(Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl)OCCN1CCOCC1,O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCC[NH+]1CCOCC1	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1	mol15602	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCN1CCOCC1
6.47	Datawarrior	2	1	CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](C)C)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
6.4699998	OCHEM	2	1	CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](C)C)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
6.46999979019165	QSARToolbox	2	1	CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](C)C)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
8.0	Datawarrior	0	-1	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)[N-]C(=S)N12,COC(=O)[C@H](NC(=O)[CH-]c1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H]([N-]C(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H]([N-]C(=O)[CH-]c1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=[SH+])N12	mol15604	COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12
7.2	Datawarrior	2	1	CC[NH+](CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4999	CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
7.1999998	OCHEM	2	1	CC[NH+](CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	CC[NH+](CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12,CCN(CC)CC[C@@H](C)Nc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12	mol4999	CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.68	Datawarrior	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
8.6800003	OCHEM	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
8.68000030517578	QSARToolbox	1	0	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)[NH+]3Cc1ccccc1)C2=O	COc1cccc2c1CN([C@@H]1C[C@H]3CC[C@@H](C1)N3Cc1ccccc1)C2=O	mol15605	COc1cccc2c1CN(C1CC3CCC(C1)N3Cc1ccccc1)C2=O
7.15	Datawarrior	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	mol15606	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
7.15000009536743	QSARToolbox	1	0	CC(C)(C)[C@]1(O)CC[NH+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	mol15606	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
6.67	Datawarrior	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.6700001	OCHEM	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
6.67000007629395	QSARToolbox	2	1	Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C,Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C,Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C	mol15607	Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C
8.8	Datawarrior	1	0	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
5.18	Datawarrior	2	1	Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
8.8000002	OCHEM	1	0	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
5.17999982833862	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1C	Cc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1C,Cc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1C	mol15608	Cc1ccccc1C(=NCCCCN(C)C)c1ccccc1C
8.8	Datawarrior	1	0	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.8	Datawarrior	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
8.8000002	OCHEM	1	0	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.79999995231628	QSARToolbox	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	CC[NH+](CC)CCN=C(c1ccccc1C)c1ccccc1C,CCN(CC)CC[NH+]=C(c1ccccc1C)c1ccccc1C	mol15609	CCN(CC)CCN=C(c1ccccc1C)c1ccccc1C
2.66	Datawarrior	0	-1	CCCCCCCC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	CCCCCCCC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-]	mol15610	CCCCCCCC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O
10.11	Datawarrior	2	1	C[Si](C)(C[NH2+]C1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	mol15611	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)CNC1CCCCC1
10.26	AttenGpKa training set	2	1	C[Si](C)(C[NH2+]C1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)C[NH2+]C1CCCCC1	mol15611	C[Si](C)(CNC1CCCCC1)O[Si](C)(C)CNC1CCCCC1
6.54	Datawarrior	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2OC)C1=O	mol15612	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O
6.53999996185303	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2OC)C1=O	mol15612	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2OC)C1=O
9.54	Datawarrior	0	-1	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC,CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCCN2CC)c1OC	mol15613	CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC
6.91	Datawarrior	1	0	CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC,CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC	mol15613	CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC
6.9099998	OCHEM	1	0	CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC	CCc1cc(Cl)c([O-])c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1OC,CCc1cc(Cl)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC	mol15613	CCc1cc(Cl)c(O)c(C(=O)NCC2CCCN2CC)c1OC
6.91	Datawarrior	1	0	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.77	Datawarrior	0	-1	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
6.9099998	OCHEM	1	0	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
9.7700005	OCHEM	0	-1	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1[O-]	CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1[O-]	mol15614	CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O
7.53	Datawarrior	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
7.5300002	OCHEM	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
7.53000020980835	QSARToolbox	1	0	CC[NH+](CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)c1ccccc1)c1ccccc1	mol15615	CCN(CC)CCC(OC(=O)c1ccccc1)c1ccccc1
8.79	Datawarrior	1	0	COc1ccc([C@H](O)C[NH2+][C@H](C)CC2=C(C)C(C)(C)CC2)cc1	COc1ccc([C@H](O)CN[C@H](C)CC2=C(C)C(C)(C)CC2)cc1	mol15616	COc1ccc(C(O)CNC(C)CC2=C(C)C(C)(C)CC2)cc1
4.89	Datawarrior	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC	mol15617	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC
4.8899999	OCHEM	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCOCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC	mol15617	COc1ccc(S(=O)(=O)CCN2CCOCC2)c(OC)c1OC
10.03	Datawarrior	0	-1	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1[O-]	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.51	Datawarrior	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.5100002	OCHEM	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
4.51000022888184	QSARToolbox	1	0	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O	mol15618	C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
8.07	Datawarrior	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
8.0699997	OCHEM	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
8.06999969482422	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol15619	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
7.24	Datawarrior	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCCCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC	mol15620	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC
7.2399998	OCHEM	1	0	COc1ccc(S(=O)(=O)CC[NH+]2CCCCC2)c(OC)c1OC	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC	mol15620	COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC
9.6	Datawarrior	1	0	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
6.69	Datawarrior	2	1	CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1[nH+]c(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
9.6000004	OCHEM	1	0	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
6.59999990463257	QSARToolbox	2	1	CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1[nH+]c(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
6.6	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1[nH+]c(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc([NH2+]c2ccc(Cl)cc2)cc(C)[nH+]1,CC[NH+](CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1	CCN(CC)CC[NH2+]c1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(Nc2ccc(Cl)cc2)cc(C)[nH+]1,CCN(CC)CCNc1nc(C)cc([NH2+]c2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)[nH+]1	mol15621	CCN(CC)CCNc1nc(C)cc(Nc2ccc(Cl)cc2)n1
6.23	Datawarrior	0	-1	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol15622	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
6.23000001907349	QSARToolbox	0	-1	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol15622	CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
9.12	Datawarrior	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.1199999	OCHEM	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
10.19	OCHEM	0	-1	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH-])(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.01	OCHEM	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.0	Baltruschat ChEMBL	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.11999988555908	QSARToolbox	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.04	AttenGpKa training set	1	0	CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
10.1	AttenGpKa training set	0	-1	CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@@H]1CNC(=O)c1cc(S([NH-])(=O)=O)ccc1OC	mol15623	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.12	Datawarrior	0	-1	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
5.75	Datawarrior	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
9.1199999	OCHEM	0	-1	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]	mol15624	CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O
2.25	Datawarrior	0	-1	Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O,Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=[NH+]/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/[NH+]=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1O	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1O	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
12.06	Datawarrior	-2	-3	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1O	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1[O-]	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
10.15	Datawarrior	-1	-2	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1O	Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)[O-])c1O	mol15625	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
8.5	Datawarrior	1	0	""	""	mol15626	C/C=C1/CN2[C@@H]3C[C@H]1C1[C@@H](O)[C@]4(C[C@@H]12)c1ccccc1N(C)[C@@H]34
7.49	Datawarrior	1	0	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
5.43	Datawarrior	3	2	c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)[nH]1,c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)c[nH+]1	c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)[nH+]2)c[nH]1,c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
6.66	Datawarrior	2	1	c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)[nH+]2)c[nH]1,c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)[nH]1	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
3.58	Datawarrior	4	3	c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)c[nH+]1	c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)[nH]1,c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)c[nH+]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
7.4899998	OCHEM	1	0	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)n2)[nH]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4cnc[nH]4)[nH+]3)n2)c[nH]1,c1nc(Cc2c[nH]c(Cc3nc(Cc4c[nH+]c[nH]4)c[nH]3)n2)c[nH]1	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
3.57999992370605	QSARToolbox	4	3	c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)c[nH+]1	c1[nH]c(Cc2c[nH]c(Cc3nc(Cc4c[nH]c[nH+]4)c[nH]3)[nH+]2)c[nH+]1,c1nc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH+]c[nH]4)[nH+]3)[nH+]2)c[nH]1,c1ncc(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)[nH+]2)[nH]1,c1[nH]c(Cc2c[nH]c(Cc3[nH]cc(Cc4c[nH]c[nH+]4)[nH+]3)n2)c[nH+]1	mol15629	c1nc(Cc2c[nH]c(Cc3nc(Cc4cnc[nH]4)c[nH]3)n2)c[nH]1
6.01	Datawarrior	1	0	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
2.9	Datawarrior	2	1	Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
6.0100002	OCHEM	1	0	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
2.90000009536743	QSARToolbox	2	1	Cc1cc(-c2ccccc2)[nH+]n2c(C[NH+]3CCOCC3)cnc12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)c[nH+]c12	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)c[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2c(CN3CCOCC3)cnc12,Cc1cc(-c2ccccc2)nn2c(C[NH+]3CCOCC3)cnc12	mol15630	Cc1cc(-c2ccccc2)nn2c(CN3CCOCC3)cnc12
6.3	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)nc12,Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
1.5	Datawarrior	2	1	Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)[nH+]n2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)nc12,Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
6.3000002	OCHEM	1	0	Cc1cc(-c2ccccc2)[nH+]n2cc(CN3CCOCC3)nc12,Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)[nH+]c12,Cc1cc(-c2ccccc2)nn2cc(C[NH+]3CCOCC3)nc12	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12	mol15631	Cc1cc(-c2ccccc2)nn2cc(CN3CCOCC3)nc12
7.5	Datawarrior	0	-1	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1O,Cc1cc(/N=[NH+]/c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/[NH+]=N/c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/N=N/c2[nH+]c3ccccc3s2)c2cccnc2c1[O-],Cc1cc(/N=N/c2nc3ccccc3s2)c2ccc[nH+]c2c1[O-]	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1[O-]	mol15632	Cc1cc(/N=N/c2nc3ccccc3s2)c2cccnc2c1O
9.6	Datawarrior	0	-1	Cc1cc(/N=N/c2[nH+]c3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/[NH+]=N/c2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/N=N/c2nc3ccccc3s2)c([O-])c2[nH+]cccc12,Cc1cc(/N=[NH+]/c2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(/N=N/c2nc3ccccc3s2)c(O)c2ncccc12	Cc1cc(/N=N/c2nc3ccccc3s2)c([O-])c2ncccc12	mol15633	Cc1cc(/N=N/c2nc3ccccc3s2)c(O)c2ncccc12
6.07	Datawarrior	0	-1	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12,N#Cc1c(-c2[nH+]c3ccccc3o2)c(=O)oc2cc([O-])ccc12	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc([O-])ccc12	mol15634	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12
6.0700002	OCHEM	0	-1	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12,N#Cc1c(-c2[nH+]c3ccccc3o2)c(=O)oc2cc([O-])ccc12	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc([O-])ccc12	mol15634	N#Cc1c(-c2nc3ccccc3o2)c(=O)oc2cc(O)ccc12
10.3	Datawarrior	0	-1	Cc1cc([O-])ccc1/N=[NH+]/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc([O-])ccc1/[NH+]=N/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	Cc1cc([O-])ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	mol15635	Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2
10.3000001907349	QSARToolbox	0	-1	Cc1cc([O-])ccc1/N=[NH+]/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc([O-])ccc1/[NH+]=N/c1ccc2c(c1)Cc1ccccc1-2,Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	Cc1cc([O-])ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2	mol15635	Cc1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2
4.4	Datawarrior	1	0	O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1,O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1	mol15636	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1
4.4000001	OCHEM	1	0	O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1,O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1	mol15636	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1
4.40000009536743	QSARToolbox	1	0	O=C(Cc1ccc2ccc3ccc[nH+]c3c2n1)c1ccccc1,O=C(Cc1ccc2ccc3cccnc3c2[nH+]1)c1ccccc1	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1	mol15636	O=C(Cc1ccc2ccc3cccnc3c2n1)c1ccccc1
6.38	Datawarrior	0	-1	N#Cc1c(-c2[nH+]c3ccccc3s2)c(=O)oc2cc([O-])ccc12,N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc([O-])ccc12	mol15637	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12
6.3800001	OCHEM	0	-1	N#Cc1c(-c2[nH+]c3ccccc3s2)c(=O)oc2cc([O-])ccc12,N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc([O-])ccc12	mol15637	N#Cc1c(-c2nc3ccccc3s2)c(=O)oc2cc(O)ccc12
9.28	Datawarrior	1	0	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol15638	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
10.6	Datawarrior	1	0	CCCCCCCCCCCCCCCCCCCCCC[NH3+]	CCCCCCCCCCCCCCCCCCCCCCN	mol3273	CCCCCCCCCCCCCCCCCCCCCCN
6.1	Datawarrior	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCCCCCN(CCO)C[C@H](O)CC	mol15641	CCCCCCCCCCCCCCN(CCO)CC(O)CC
6.0999999	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCCCCCN(CCO)C[C@H](O)CC	mol15641	CCCCCCCCCCCCCCN(CCO)CC(O)CC
6.09999990463257	QSARToolbox	1	0	CCCCCCCCCCCCCC[NH+](CCO)C[C@H](O)CC	CCCCCCCCCCCCCCN(CCO)C[C@H](O)CC	mol15641	CCCCCCCCCCCCCCN(CCO)CC(O)CC
8.4	Datawarrior	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3264	CCCCCCCCCCCCCCN(CC(C)O)CC(C)O
8.3999996	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3264	CCCCCCCCCCCCCCN(CC(C)O)CC(C)O
5.6	OCHEM	1	0	CCCCCCCCCCCCCC[NH+](C[C@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCCCN(C[C@H](C)O)C[C@@H](C)O	mol3264	CCCCCCCCCCCCCCN(CC(C)O)CC(C)O
4.49	Datawarrior	0	-1	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)C[C@@H]1C)C2=O	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)[CH-][C@@H]1C)C2=O,COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)[CH-]C(=O)C[C@@H]1C)C2=O	mol15642	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)C[C@@H]1C)C2=O
3.59	Datawarrior	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	mol15643	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1
3.5899999	OCHEM	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	mol15643	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1
3.58999991416931	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1	mol15643	O=C(O)C(c1ccc(-c2ccccc2)cc1)C1(O)CCCCC1
6.99	Datawarrior	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
3.81	Datawarrior	2	1	OCc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,OCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.9899998	OCHEM	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.98999977111816	QSARToolbox	1	0	OCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,OCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,OCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,OCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15644	OCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.89	Datawarrior	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2.6	Datawarrior	2	1	O=Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8899999	OCHEM	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.8899998664856	QSARToolbox	1	0	O=Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,O=Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1,O=Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,O=Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15645	O=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
6.2	Datawarrior	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.1999998	OCHEM	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.19999980926514	QSARToolbox	2	1	C[NH2+]CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	CNCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH2+]CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CNCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15646	CNCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
4.9	Datawarrior	2	1	CN(C)CC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15647	CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
4.9000001	OCHEM	2	1	CN(C)CC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15647	CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
4.90000009536743	QSARToolbox	2	1	CN(C)CC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,C[NH+](C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol15647	CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.08	Datawarrior	1	0	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.37	Datawarrior	2	1	CCc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,CCc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.0799999	OCHEM	1	0	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
7.07999992370606	QSARToolbox	1	0	CCc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,CCc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,CCc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15648	CCc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
10.37	Datawarrior	1	0	Cc1cc(-c2ccccc2)[nH+]n(C)c1=NCCN1CCOCC1,Cc1cc(-c2ccccc2)nn(C)c1=NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)nn(C)c1=[NH+]CCN1CCOCC1	Cc1cc(-c2ccccc2)nn(C)c1=NCCN1CCOCC1	mol15649	Cc1cc(-c2ccccc2)nn(C)c1=NCCN1CCOCC1
5.12	Datawarrior	2	1	Cc1cc(-c2ccccc2)n[n+](C)c1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)n[n+](C)c1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+][n+](C)c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1	mol15650	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1
5.1199999	OCHEM	2	1	Cc1cc(-c2ccccc2)n[n+](C)c1NCC[NH+]1CCOCC1,Cc1cc(-c2ccccc2)n[n+](C)c1[NH2+]CCN1CCOCC1,Cc1cc(-c2ccccc2)[nH+][n+](C)c1NCCN1CCOCC1	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1	mol15650	Cc1cc(-c2ccccc2)n[n+](C)c1NCCN1CCOCC1
8.6	Datawarrior	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1,Nc1cc(/C=C/c2ccccc2)[nH+]c(/C=C/c2ccccc2)c1	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1	mol15651	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1
8.60000038146973	QSARToolbox	1	0	[NH3+]c1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1,Nc1cc(/C=C/c2ccccc2)[nH+]c(/C=C/c2ccccc2)c1	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1	mol15651	Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1
2.76	Datawarrior	0	-1	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	mol15652	CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
9.82	Datawarrior	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.82	Datawarrior	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
9.8199997	OCHEM	1	0	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
7.63000011444092	QSARToolbox	2	1	c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2	c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2	mol15653	c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2
9.41	Datawarrior	1	0	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
6.01	Datawarrior	2	1	C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2C[NH2+]1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
9.4099998	OCHEM	1	0	C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1,C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1	C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1	mol15654	CC1CNCc2ccccc2OCCOc2ccccc2CN1
7.3	Datawarrior	0	-1	CCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15655	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.3000002	OCHEM	0	-1	CCCCCc1c(-c2ccccc2)[nH+]n(-c2ccccc2)c1[O-],CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1[O-]	mol15655	CCCCCc1c(-c2ccccc2)nn(-c2ccccc2)c1O
7.7	Datawarrior	1	0	c1ccc(C[NH2+]C(CC2CCCCC2)CC2CCCCC2)cc1	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1	mol1158	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1
7.6999998	OCHEM	1	0	c1ccc(C[NH2+]C(CC2CCCCC2)CC2CCCCC2)cc1	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1	mol1158	c1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1
8.62	Datawarrior	1	0	C[C@H](CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1	mol15657	CC(CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1
8.6199999	OCHEM	1	0	C[C@H](CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1	mol15657	CC(CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1
8.11	Datawarrior	1	0	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	mol15659	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O
8.10999965667725	QSARToolbox	1	0	CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	mol15659	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O
3.0	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15660	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.95	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15660	O=C(O)[C@@H]1O[C@H](Oc2cnc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.01	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O	mol15661	O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O
4.62	Datawarrior	0	-1	O=C([O-])[C@@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O	mol15661	O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O
3.0	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15662	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O
5.0	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15662	O=C(O)[C@@H]1O[C@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@H]1O
5.32	Datawarrior	0	-1	O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15663	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O
3.0	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O	mol15663	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O
4.91	Datawarrior	0	-1	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2cccc3[nH+]cccc23)[C@@H](O)[C@H](O)[C@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O	mol15664	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
3.1	Datawarrior	1	0	O=C(O)[C@@H]1O[C@H](Oc2cccc3[nH+]cccc23)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2cccc3[nH+]cccc23)[C@@H](O)[C@H](O)[C@H]1O	mol15664	O=C(O)[C@@H]1O[C@H](Oc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
-3.05	Datawarrior	2	1	O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2/C=C/c2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(-n2n[nH+]nc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2/C=C/c2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2/C=C/c2ccc(Cl)cc2)cc1	mol15665	O=[N+]([O-])c1ccc(-n2nnnc2/C=C/c2ccc(Cl)cc2)cc1
6.5	Datawarrior	1	0	N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1	mol15666	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0.5	Datawarrior	2	1	N#Cc1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1[NH2+]CCN1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+][nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1[NH2+]CCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1	N#Cc1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1,N#Cc1cc(-c2ccccc2)[nH+]nc1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)n[nH+]c1NCCN1CCOCC1,N#Cc1cc(-c2ccccc2)nnc1[NH2+]CCN1CCOCC1	mol15666	N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
4.9	Datawarrior	1	0	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1[NH3+],Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1N	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
2.6	Datawarrior	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
3.8	Datawarrior	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
4.9000001	OCHEM	1	0	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1[NH3+],Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1N	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
2.59999990463257	QSARToolbox	3	2	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	Cc1cc(C(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)ccc1N,Cc1cc(C(c2ccc(N)cc2)c2ccc([NH3+])cc2)ccc1[NH3+]	mol15667	Cc1cc(C(c2ccc(N)cc2)c2ccc(N)cc2)ccc1N
8.53	Datawarrior	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
8.5299997	OCHEM	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
5.46000003814697	QSARToolbox	2	1	CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2ccccc12	CCN(CC)CCCNc1c2ccccc2[nH+]c2ccccc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2ccccc12,CC[NH+](CC)CCCNc1c2ccccc2nc2ccccc12	mol5007	CCN(CC)CCCNc1c2ccccc2nc2ccccc12
8.5	Datawarrior	0	-1	Cc1csc(-c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)n1	Cc1csc(-c2ccc([N-]S(=O)(=O)c3ccc(N)cc3)cc2)n1	mol15668	Cc1csc(-c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)n1
9.2	Datawarrior	0	-1	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1	Cc1csc(-c2cccc([N-]S(=O)(=O)c3ccc(N)cc3)c2)n1	mol15669	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1
9.1999998	OCHEM	0	-1	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1	Cc1csc(-c2cccc([N-]S(=O)(=O)c3ccc(N)cc3)c2)n1	mol15669	Cc1csc(-c2cccc(NS(=O)(=O)c3ccc(N)cc3)c2)n1
8.46	Datawarrior	1	0	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol15670	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32
2.7	Datawarrior	2	1	CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5[NH2+][C@H]4CC1)[C@@H]32,CC[C@]12CCC[NH+]3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32	mol15670	CC[C@]12CCCN3CC[C@@]4(c5cccc(OC)c5N[C@H]4CC1)[C@@H]32
8.6	Datawarrior	1	0	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)[NH+](C)CC[C@@]314	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314	mol15671	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
7.12	Datawarrior	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341	mol15672	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341
8.15	Datawarrior	1	0	COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[NH+]3C)[C@@H]1O5	COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H]1O5	mol15673	COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H]1O5
7.83	Datawarrior	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.82999992370606	QSARToolbox	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.36	AttenGpKa training set	0	-1	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
7.73	AttenGpKa training set	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol15674	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
6.3	Datawarrior	0	-1	CC(C)CC[C@H]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O	CC(C)CC[C@H]1C(=O)[C@H]([O-])C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C-]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C@H]1C(=O)[C-](O)C(CCC(C)C)(CCC(C)C)C1=O	mol15675	CC(C)CCC1C(=O)C(O)C(CCC(C)C)(CCC(C)C)C1=O
6.3000002	OCHEM	0	-1	CC(C)CC[C@H]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O	CC(C)CC[C@H]1C(=O)[C@H]([O-])C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C-]1C(=O)[C@H](O)C(CCC(C)C)(CCC(C)C)C1=O,CC(C)CC[C@H]1C(=O)[C-](O)C(CCC(C)C)(CCC(C)C)C1=O	mol15675	CC(C)CCC1C(=O)C(O)C(CCC(C)C)(CCC(C)C)C1=O
5.65	Datawarrior	1	0	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15676	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
5.6500001	OCHEM	1	0	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15676	C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
5.52	Datawarrior	1	0	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+],CCCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N,CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N	mol15677	CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N
3.67	Datawarrior	0	-1	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	mol15678	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
9.05	Datawarrior	0	-1	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1	CCCCCCCCCCCCCC(=O)N([O-])c1ccccc1	mol15679	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1
9.0500002	OCHEM	0	-1	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1	CCCCCCCCCCCCCC(=O)N([O-])c1ccccc1	mol15679	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1
9.0	QSARToolbox	0	-1	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1	CCCCCCCCCCCCCC(=O)N([O-])c1ccccc1	mol15679	CCCCCCCCCCCCCC(=O)N(O)c1ccccc1
3.13	Datawarrior	0	-1	COc1c(C)cc2c(c1C(=O)O)COC2	COc1c(C)cc2c(c1C(=O)[O-])COC2	mol15681	COc1c(C)cc2c(c1C(=O)O)COC2
3.1300001	OCHEM	0	-1	COc1c(C)cc2c(c1C(=O)O)COC2	COc1c(C)cc2c(c1C(=O)[O-])COC2	mol15681	COc1c(C)cc2c(c1C(=O)O)COC2
9.3	Datawarrior	0	-1	O=C(c1ccccc1)c1ccccc1O	O=C(c1ccccc1)c1ccccc1[O-]	mol15682	O=C(c1ccccc1)c1ccccc1O
9.3000002	OCHEM	0	-1	O=C(c1ccccc1)c1ccccc1O	O=C(c1ccccc1)c1ccccc1[O-]	mol15682	O=C(c1ccccc1)c1ccccc1O
9.285	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccccc1O	O=C(c1ccccc1)c1ccccc1[O-]	mol15682	O=C(c1ccccc1)c1ccccc1O
2.21	Datawarrior	0	-1	CC(C)(C)c1ccc(-c2c(O)c2=O)cc1	CC(C)(C)c1ccc(-c2c([O-])c2=O)cc1	mol15683	CC(C)(C)c1ccc(-c2c(O)c2=O)cc1
9.0	Datawarrior	0	-1	O=C(c1ccccc1)c1cccc(O)c1	O=C(c1ccccc1)c1cccc([O-])c1	mol15684	O=C(c1ccccc1)c1cccc(O)c1
3.46	Datawarrior	0	-1	O=C(O)c1ccccc1-c1ccccc1	O=C([O-])c1ccccc1-c1ccccc1	mol15685	O=C(O)c1ccccc1-c1ccccc1
3.46000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1-c1ccccc1	O=C([O-])c1ccccc1-c1ccccc1	mol15685	O=C(O)c1ccccc1-c1ccccc1
10.47	Datawarrior	0	-1	Oc1ccc(OCc2ccccc2)cc1	[O-]c1ccc(OCc2ccccc2)cc1	mol15686	Oc1ccc(OCc2ccccc2)cc1
10.315	AttenGpKa training set	0	-1	Oc1ccc(OCc2ccccc2)cc1	[O-]c1ccc(OCc2ccccc2)cc1	mol15686	Oc1ccc(OCc2ccccc2)cc1
4.87	Datawarrior	0	-1	O=[Se@](O)c1cccc(-c2ccccc2)c1	O=[Se@]([O-])c1cccc(-c2ccccc2)c1	mol15687	O=[Se](O)c1cccc(-c2ccccc2)c1
4.8699999	OCHEM	0	-1	O=[Se@](O)c1cccc(-c2ccccc2)c1	O=[Se@]([O-])c1cccc(-c2ccccc2)c1	mol15687	O=[Se](O)c1cccc(-c2ccccc2)c1
4.86999988555908	QSARToolbox	0	-1	O=[Se@](O)c1cccc(-c2ccccc2)c1	O=[Se@]([O-])c1cccc(-c2ccccc2)c1	mol15687	O=[Se](O)c1cccc(-c2ccccc2)c1
4.53	Datawarrior	0	-1	O=[Se@](O)c1ccc(-c2ccccc2)cc1	O=[Se@]([O-])c1ccc(-c2ccccc2)cc1	mol15688	O=[Se](O)c1ccc(-c2ccccc2)cc1
4.5300002	OCHEM	0	-1	O=[Se@](O)c1ccc(-c2ccccc2)cc1	O=[Se@]([O-])c1ccc(-c2ccccc2)cc1	mol15688	O=[Se](O)c1ccc(-c2ccccc2)cc1
4.53000020980835	QSARToolbox	0	-1	O=[Se@](O)c1ccc(-c2ccccc2)cc1	O=[Se@]([O-])c1ccc(-c2ccccc2)cc1	mol15688	O=[Se](O)c1ccc(-c2ccccc2)cc1
4.67	Datawarrior	0	-1	O=[Se@](O)c1ccccc1-c1ccccc1	O=[Se@]([O-])c1ccccc1-c1ccccc1	mol15689	O=[Se](O)c1ccccc1-c1ccccc1
4.6700001	OCHEM	0	-1	O=[Se@](O)c1ccccc1-c1ccccc1	O=[Se@]([O-])c1ccccc1-c1ccccc1	mol15689	O=[Se](O)c1ccccc1-c1ccccc1
4.67000007629395	QSARToolbox	0	-1	O=[Se@](O)c1ccccc1-c1ccccc1	O=[Se@]([O-])c1ccccc1-c1ccccc1	mol15689	O=[Se](O)c1ccccc1-c1ccccc1
3.47	Datawarrior	0	-1	O=P(O)(C1CCCCC1)C1CCCCC1	O=P([O-])(C1CCCCC1)C1CCCCC1	mol15690	O=P(O)(C1CCCCC1)C1CCCCC1
3.47000002861023	QSARToolbox	0	-1	O=P(O)(C1CCCCC1)C1CCCCC1	O=P([O-])(C1CCCCC1)C1CCCCC1	mol15690	O=P(O)(C1CCCCC1)C1CCCCC1
9.69	Datawarrior	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
9.6899996	OCHEM	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
9.6899995803833	QSARToolbox	0	-1	CC(=O)Oc1cccc2cccc(O)c12	CC(=O)Oc1cccc2cccc([O-])c12	mol15692	CC(=O)Oc1cccc2cccc(O)c12
5.3	Datawarrior	0	-1	C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)O	C[C@@H]1c2cc([O-])ccc2C[C@H]1CC(=O)O,C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)[O-]	mol15693	CC1c2cc(O)ccc2CC1CC(=O)O
5.3000002	OCHEM	0	-1	C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)O	C[C@@H]1c2cc([O-])ccc2C[C@H]1CC(=O)O,C[C@@H]1c2cc(O)ccc2C[C@H]1CC(=O)[O-]	mol15693	CC1c2cc(O)ccc2CC1CC(=O)O
3.39	Datawarrior	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
0.6	Datawarrior	2	1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
3.3900001	OCHEM	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
3.39000010490417	QSARToolbox	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
-0.73	Datawarrior	1	0	O=[N+]([O-])c1cc2c[nH+][nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]	mol15695	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]
-0.73000002	OCHEM	1	0	O=[N+]([O-])c1cc2c[nH+][nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]	mol15695	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]
-0.89	AttenGpKa training set	1	0	O=[N+]([O-])c1cc2c[nH+][nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]	mol15695	O=[N+]([O-])c1cc2cn[nH]c2cc1[N+](=O)[O-]
1.73	Datawarrior	1	0	O=[N+]([O-])c1cc2[nH]c[nH+]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
8.92	Datawarrior	0	-1	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[n-]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
8.9200001	OCHEM	0	-1	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[n-]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
8.92000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[n-]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
1.72000002861023	QSARToolbox	1	0	O=[N+]([O-])c1cc2[nH]c[nH+]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]	mol15696	O=[N+]([O-])c1cc2nc[nH]c2cc1[N+](=O)[O-]
2.11	Datawarrior	0	-1	O=C(O)Cn1nnnc1-c1ccccc1,O=C([O-])Cn1[nH+]nnc1-c1ccccc1,O=C([O-])Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1nn[nH+]c1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.1099999	OCHEM	0	-1	O=C(O)Cn1nnnc1-c1ccccc1,O=C([O-])Cn1[nH+]nnc1-c1ccccc1,O=C([O-])Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1nn[nH+]c1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
2.10999989509583	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1ccccc1,O=C([O-])Cn1[nH+]nnc1-c1ccccc1,O=C([O-])Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1nn[nH+]c1-c1ccccc1	O=C([O-])Cn1nnnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
-3.44	AttenGpKa training set	2	1	O=C(O)Cn1[nH+][nH+]nc1-c1ccccc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccccc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccccc1,O=C(O)Cn1[nH+]n[nH+]c1-c1ccccc1	O=C(O)Cn1n[nH+]nc1-c1ccccc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccccc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccccc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccccc1,O=C(O)Cn1nn[nH+]c1-c1ccccc1,O=C(O)Cn1[nH+]nnc1-c1ccccc1	mol15697	O=C(O)Cn1nnnc1-c1ccccc1
3.1	Datawarrior	0	-1	O=C([O-])Cc1n[nH+]nn1-c1ccccc1,O=C([O-])Cc1[nH+]nnn1-c1ccccc1,O=C([O-])Cc1nn[nH+]n1-c1ccccc1,O=C(O)Cc1nnnn1-c1ccccc1	O=C([O-])Cc1nnnn1-c1ccccc1	mol15698	O=C(O)Cc1nnnn1-c1ccccc1
3.0999999	OCHEM	0	-1	O=C([O-])Cc1n[nH+]nn1-c1ccccc1,O=C([O-])Cc1[nH+]nnn1-c1ccccc1,O=C([O-])Cc1nn[nH+]n1-c1ccccc1,O=C(O)Cc1nnnn1-c1ccccc1	O=C([O-])Cc1nnnn1-c1ccccc1	mol15698	O=C(O)Cc1nnnn1-c1ccccc1
4.62	Datawarrior	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
2.79	Datawarrior	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
6.9	Datawarrior	1	0	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
6.9000001	OCHEM	1	0	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
4.61999988555908	QSARToolbox	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
1.9	AttenGpKa training set	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
4.41	AttenGpKa training set	2	1	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
7.11	AttenGpKa training set	1	0	O=C([O-])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1	O=C([O-])CC(c1ncc[nH]1)c1[nH]cc[nH+]1,O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1	mol15699	O=C(O)CC(c1ncc[nH]1)c1ncc[nH]1
10.0	Datawarrior	-1	-2	Cc1cc(O)nc(-n2nc(C)cc2[O-])n1,Cc1cc([O-])n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2nc(C)cc2O)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])n1	Cc1cc([O-])nc(-n2nc(C)cc2[O-])n1	mol15700	Cc1cc(O)nc(-n2nc(C)cc2O)n1
5.23	Datawarrior	0	-1	Cc1cc(O)[nH+]c(-n2nc(C)cc2[O-])n1,Cc1cc(O)nc(-n2nc(C)cc2O)n1,Cc1cc(O)nc(-n2[nH+]c(C)cc2[O-])n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2O)n1,Cc1cc([O-])n(-c2nc(O)cc(C)[nH+]2)n1,Cc1cc(O)n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])[nH+]1	Cc1cc(O)nc(-n2nc(C)cc2[O-])n1,Cc1cc([O-])n(-c2nc([O-])cc(C)[nH+]2)n1,Cc1cc([O-])nc(-n2nc(C)cc2O)n1,Cc1cc([O-])nc(-n2[nH+]c(C)cc2[O-])n1	mol15700	Cc1cc(O)nc(-n2nc(C)cc2O)n1
4.2	Datawarrior	0	-1	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1	O=[N+]([O-])c1n[n-]c(Oc2ccccc2)n1	mol15701	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1
4.1999998	OCHEM	0	-1	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1	O=[N+]([O-])c1n[n-]c(Oc2ccccc2)n1	mol15701	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1
4.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1	O=[N+]([O-])c1n[n-]c(Oc2ccccc2)n1	mol15701	O=[N+]([O-])c1n[nH]c(Oc2ccccc2)n1
3.1	Datawarrior	0	-1	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O,Cc1c(Cl)c([N+](=O)[O-])cc2c1[nH+]nn2[O-]	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2[O-]	mol15702	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O
3.0999999	OCHEM	0	-1	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O,Cc1c(Cl)c([N+](=O)[O-])cc2c1[nH+]nn2[O-]	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2[O-]	mol15702	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O
3.09999990463257	QSARToolbox	0	-1	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O,Cc1c(Cl)c([N+](=O)[O-])cc2c1[nH+]nn2[O-]	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2[O-]	mol15702	Cc1c(Cl)c([N+](=O)[O-])cc2c1nnn2O
3.17	Datawarrior	0	-1	Cc1c([N+](=O)[O-])cc(Cl)c2[nH+]nn([O-])c12,Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12	Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12	mol15703	Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12
3.1700001	OCHEM	0	-1	Cc1c([N+](=O)[O-])cc(Cl)c2[nH+]nn([O-])c12,Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12	Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12	mol15703	Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12
3.17000007629395	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(Cl)c2[nH+]nn([O-])c12,Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12	Cc1c([N+](=O)[O-])cc(Cl)c2nnn([O-])c12	mol15703	Cc1c([N+](=O)[O-])cc(Cl)c2nnn(O)c12
3.21	Datawarrior	0	-1	Cc1c(Cl)cc2[nH+]nn([O-])c2c1[N+](=O)[O-],Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]	Cc1c(Cl)cc2nnn([O-])c2c1[N+](=O)[O-]	mol15704	Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]
3.21000003814697	QSARToolbox	0	-1	Cc1c(Cl)cc2[nH+]nn([O-])c2c1[N+](=O)[O-],Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]	Cc1c(Cl)cc2nnn([O-])c2c1[N+](=O)[O-]	mol15704	Cc1c(Cl)cc2nnn(O)c2c1[N+](=O)[O-]
9.2	Datawarrior	1	0	c1ccc([NH2+]CCN2CCCCC2)cc1,c1ccc(NCC[NH+]2CCCCC2)cc1	c1ccc(NCCN2CCCCC2)cc1	mol15705	c1ccc(NCCN2CCCCC2)cc1
2.8	Datawarrior	2	1	c1ccc([NH2+]CC[NH+]2CCCCC2)cc1	c1ccc([NH2+]CCN2CCCCC2)cc1,c1ccc(NCC[NH+]2CCCCC2)cc1	mol15705	c1ccc(NCCN2CCCCC2)cc1
9.1999998	OCHEM	1	0	c1ccc([NH2+]CCN2CCCCC2)cc1,c1ccc(NCC[NH+]2CCCCC2)cc1	c1ccc(NCCN2CCCCC2)cc1	mol15705	c1ccc(NCCN2CCCCC2)cc1
5.1	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.0	Datawarrior	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
4.5500002	OCHEM	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
5.19999980926514	QSARToolbox	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
5.2	AttenGpKa training set	1	0	Nc1ccc(Cc2ccc([NH3+])cc2)cc1	Nc1ccc(Cc2ccc(N)cc2)cc1	mol15706	Nc1ccc(Cc2ccc(N)cc2)cc1
8.4	Datawarrior	0	-1	CC1=CC(C)=N/C1=C/c1[nH]c(C)cc1C	CC1=CC(C)=N/C1=C/c1[n-]c(C)cc1C	mol15707	CC1=CC(C)=N/C1=C/c1[nH]c(C)cc1C
6.3	Datawarrior	1	0	C(\Nc1ccccc1)=[NH+]/c1ccccc1	C(=N/c1ccccc1)\Nc1ccccc1	mol15708	C(=N/c1ccccc1)\Nc1ccccc1
6.3000002	OCHEM	1	0	C(\Nc1ccccc1)=[NH+]/c1ccccc1	C(=N/c1ccccc1)\Nc1ccccc1	mol15708	C(=N/c1ccccc1)\Nc1ccccc1
7.04	Datawarrior	1	0	Cc1cccc([C@@H](C)c2c[nH]c[nH+]2)c1C	Cc1cccc([C@@H](C)c2c[nH]cn2)c1C	mol15709	Cc1cccc(C(C)c2c[nH]cn2)c1C
7.03999996185303	QSARToolbox	1	0	Cc1cccc([C@@H](C)c2c[nH]c[nH+]2)c1C	Cc1cccc([C@@H](C)c2c[nH]cn2)c1C	mol15709	Cc1cccc(C(C)c2c[nH]cn2)c1C
9.45	Datawarrior	1	0	""	""	mol15710	CN(C)C[C@@H]1[C@@H](N)[C@]2(C)CC[C@@H]1C2(C)C
7.5	Datawarrior	2	1	""	""	mol15710	CN(C)C[C@@H]1[C@@H](N)[C@]2(C)CC[C@@H]1C2(C)C
9.84	Datawarrior	1	0	""	""	mol15711	CN(C)C[C@H]1[C@@H]2CC[C@@](C)([C@H]1N)C2(C)C
6.59	Datawarrior	2	1	""	""	mol15711	CN(C)C[C@H]1[C@@H]2CC[C@@](C)([C@H]1N)C2(C)C
3.65	Datawarrior	2	1	CCCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCCc1ccc([C@@H]2CCC[NH+]2C)cn1,CCCc1ccc([C@@H]2CCCN2C)c[nH+]1	mol15712	CCCc1ccc(C2CCCN2C)cn1
3.6500001	OCHEM	2	1	CCCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCCc1ccc([C@@H]2CCC[NH+]2C)cn1,CCCc1ccc([C@@H]2CCCN2C)c[nH+]1	mol15712	CCCc1ccc(C2CCCN2C)cn1
4.25	Datawarrior	1	0	Nc1ccc(Sc2ccc([NH3+])cc2)cc1	Nc1ccc(Sc2ccc(N)cc2)cc1	mol15713	Nc1ccc(Sc2ccc(N)cc2)cc1
9.53	Datawarrior	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
9.5299997	OCHEM	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
8.86999988555908	QSARToolbox	2	1	[NH3+]CCC[n+]1cc(Br)c2ccccc2c1	NCCC[n+]1cc(Br)c2ccccc2c1	mol15714	NCCC[n+]1cc(Br)c2ccccc2c1
-0.22	Datawarrior	1	0	Cc1c(O)c(=[OH+])n(-c2ccccc2)n1C	Cc1c(O)c(=O)n(-c2ccccc2)n1C	mol15715	Cc1c(O)c(=O)n(-c2ccccc2)n1C
8.5	Datawarrior	0	-1	CC[C@@]1(c2ccccc2)NC(=O)NC1=O	CC[C@@]1(c2ccccc2)[N-]C(=O)NC1=O,CC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O	mol11580	CCC1(c2ccccc2)NC(=O)NC1=O
9.6	Datawarrior	0	-1	CN1C(=O)NC(=Cc2ccccc2)C1=O	CN1C(=O)[N-]C(=Cc2ccccc2)C1=O	mol15716	CN1C(=O)NC(=Cc2ccccc2)C1=O
9.6000004	OCHEM	0	-1	CN1C(=O)NC(=Cc2ccccc2)C1=O	CN1C(=O)[N-]C(=Cc2ccccc2)C1=O	mol15716	CN1C(=O)NC(=Cc2ccccc2)C1=O
9.60000038146973	QSARToolbox	0	-1	CN1C(=O)NC(=Cc2ccccc2)C1=O	CN1C(=O)[N-]C(=Cc2ccccc2)C1=O	mol15716	CN1C(=O)NC(=Cc2ccccc2)C1=O
7.17	Datawarrior	1	0	CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C	mol15717	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C
6.99	Datawarrior	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.78	OCHEM	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
7.03	OCHEM	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.90000009536743	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.96999979019165	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
6.84000015258789	QSARToolbox	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5212	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
4.58	Datawarrior	0	-1	Cc1nn(-c2ccccc2)cc1C(=O)O,Cc1[nH+]n(-c2ccccc2)cc1C(=O)[O-]	Cc1nn(-c2ccccc2)cc1C(=O)[O-]	mol15718	Cc1nn(-c2ccccc2)cc1C(=O)O
4.5799999	OCHEM	0	-1	Cc1nn(-c2ccccc2)cc1C(=O)O,Cc1[nH+]n(-c2ccccc2)cc1C(=O)[O-]	Cc1nn(-c2ccccc2)cc1C(=O)[O-]	mol15718	Cc1nn(-c2ccccc2)cc1C(=O)O
12.09	Datawarrior	0	-1	COc1ccc(C(=O)c2cc[nH]n2)cc1	COc1ccc(C(=O)c2cc[n-]n2)cc1	mol15719	COc1ccc(C(=O)c2cc[nH]n2)cc1
6.12	Datawarrior	1	0	COc1ccc(OC)c2c1[nH+]c(C)n2C	COc1ccc(OC)c2c1nc(C)n2C	mol15720	COc1ccc(OC)c2c1nc(C)n2C
6.1199999	OCHEM	1	0	COc1ccc(OC)c2c1[nH+]c(C)n2C	COc1ccc(OC)c2c1nc(C)n2C	mol15720	COc1ccc(OC)c2c1nc(C)n2C
6.11999988555908	QSARToolbox	1	0	COc1ccc(OC)c2c1[nH+]c(C)n2C	COc1ccc(OC)c2c1nc(C)n2C	mol15720	COc1ccc(OC)c2c1nc(C)n2C
5.7	Datawarrior	1	0	CCOC(=O)Cc1[nH]c2ccccc2[nH+]1	CCOC(=O)Cc1nc2ccccc2[nH]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
13.1	Datawarrior	0	-1	CCOC(=O)Cc1nc2ccccc2[nH]1	CCOC(=O)Cc1nc2ccccc2[n-]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
5.6999998	OCHEM	1	0	CCOC(=O)Cc1[nH]c2ccccc2[nH+]1	CCOC(=O)Cc1nc2ccccc2[nH]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
5.69999980926514	QSARToolbox	1	0	CCOC(=O)Cc1[nH]c2ccccc2[nH+]1	CCOC(=O)Cc1nc2ccccc2[nH]1	mol15721	CCOC(=O)Cc1nc2ccccc2[nH]1
2.48	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.2	Datawarrior	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.44	Datawarrior	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.31	Datawarrior	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
7.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.3	OCHEM	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.3	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.3399999	OCHEM	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.375	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.46000003814697	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.38000011444092	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39000034332275	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.55000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.43000030517578	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.39999961853027	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.30000019073486	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.39000010490417	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
9.56999969482422	QSARToolbox	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.32999992370605	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol5	NC(Cc1c[nH]c2ccccc12)C(=O)O
1.79	Datawarrior	1	0	[NH3+]c1ncc(S(=O)(=O)c2ccccc2)s1,Nc1[nH+]cc(S(=O)(=O)c2ccccc2)s1	Nc1ncc(S(=O)(=O)c2ccccc2)s1	mol15722	Nc1ncc(S(=O)(=O)c2ccccc2)s1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1ncc(S(=O)(=O)c2ccccc2)s1,Nc1[nH+]cc(S(=O)(=O)c2ccccc2)s1	Nc1ncc(S(=O)(=O)c2ccccc2)s1	mol15722	Nc1ncc(S(=O)(=O)c2ccccc2)s1
5.73	Datawarrior	0	-1	O=S(=O)(Nc1nccs1)c1ccccc1	O=S(=O)([N-]c1nccs1)c1ccccc1	mol15723	O=S(=O)(Nc1nccs1)c1ccccc1
5.73000001907349	QSARToolbox	0	-1	O=S(=O)(Nc1nccs1)c1ccccc1	O=S(=O)([N-]c1nccs1)c1ccccc1	mol15723	O=S(=O)(Nc1nccs1)c1ccccc1
6.5	Datawarrior	0	-1	O=C1CN(C(=O)c2ccccc2)C(=S)N1	O=C1CN(C(=O)c2ccccc2)C(=S)[N-]1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
-6.6	Datawarrior	2	1	O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1,[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]	O=C(c1ccccc1)N1CC(=[OH+])NC1=S,O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
-6.5999999	OCHEM	2	1	O=C1CN(C(=[OH+])c2ccccc2)C(=[SH+])N1,[OH+]=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C(c1ccccc1)N1CC(=[OH+])NC1=[SH+]	O=C(c1ccccc1)N1CC(=[OH+])NC1=S,O=C1CN(C(=[OH+])c2ccccc2)C(=S)N1,O=C1CN(C(=O)c2ccccc2)C(=[SH+])N1	mol15724	O=C1CN(C(=O)c2ccccc2)C(=S)N1
8.67	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1ncc[nH]1	O=S(=O)(Cc1ccccc1)c1ncc[n-]1	mol15725	O=S(=O)(Cc1ccccc1)c1ncc[nH]1
8.6700001	OCHEM	0	-1	O=S(=O)(Cc1ccccc1)c1ncc[nH]1	O=S(=O)(Cc1ccccc1)c1ncc[n-]1	mol15725	O=S(=O)(Cc1ccccc1)c1ncc[nH]1
8.67000007629395	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1ncc[nH]1	O=S(=O)(Cc1ccccc1)c1ncc[n-]1	mol15725	O=S(=O)(Cc1ccccc1)c1ncc[nH]1
11.31	Datawarrior	-1	-2	O=c1[nH]c(=S)[nH]c(=O)[c-]1[C@@H]1C=CCCC1,O=C1[N-]C(=S)NC(=O)C1[C@@H]1C=CCCC1	O=C1[N-]C(=S)[N-]C(=O)C1[C@@H]1C=CCCC1,O=c1[n-]c(=S)[nH]c(=O)[c-]1[C@@H]1C=CCCC1	mol15726	O=C1NC(=S)NC(=O)C1C1C=CCCC1
2.34999990463257	QSARToolbox	0	-1	O=C1NC(=S)NC(=O)C1[C@@H]1C=CCCC1	O=c1[nH]c(=S)[nH]c(=O)[c-]1[C@@H]1C=CCCC1,O=C1[N-]C(=S)NC(=O)C1[C@@H]1C=CCCC1	mol15726	O=C1NC(=S)NC(=O)C1C1C=CCCC1
-1.55	Datawarrior	1	0	CCn1cc(C#N)c(=[OH+])c2ccccc21,CCn1cc(C#[NH+])c(=O)c2ccccc21	CCn1cc(C#N)c(=O)c2ccccc21	mol15727	CCn1cc(C#N)c(=O)c2ccccc21
6.12	Datawarrior	1	0	CCCc1[nH]c2ccc(OCC)cc2[nH+]1	CCCc1nc2cc(OCC)ccc2[nH]1	mol15728	CCCc1nc2cc(OCC)ccc2[nH]1
6.1199999	OCHEM	1	0	CCCc1[nH]c2ccc(OCC)cc2[nH+]1	CCCc1nc2cc(OCC)ccc2[nH]1	mol15728	CCCc1nc2cc(OCC)ccc2[nH]1
6.17	Datawarrior	1	0	CCOc1ccc2[nH]c(C(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(C(C)C)nc2c1	mol15729	CCOc1ccc2[nH]c(C(C)C)nc2c1
6.1700001	OCHEM	1	0	CCOc1ccc2[nH]c(C(C)C)[nH+]c2c1	CCOc1ccc2[nH]c(C(C)C)nc2c1	mol15729	CCOc1ccc2[nH]c(C(C)C)nc2c1
8.0	Datawarrior	0	-1	CCCc1c([O-])[nH][nH+]c1-c1ccccc1,CCCc1c(-c2ccccc2)n[nH]c1O	CCCc1c(-c2ccccc2)n[nH]c1[O-],CCCc1c(-c2ccccc2)n[n-]c1O	mol15730	CCCc1c(-c2ccccc2)n[nH]c1O
10.9	Datawarrior	0	-1	Cc1[nH+]n(C)c([O-])c1Cc1ccccc1,Cc1nn(C)c(O)c1Cc1ccccc1	Cc1nn(C)c([O-])c1Cc1ccccc1	mol15732	Cc1nn(C)c(O)c1Cc1ccccc1
6.78	Datawarrior	1	0	C[NH+]1CCN(C(=O)c2ccccc2)CC1	CN1CCN(C(=O)c2ccccc2)CC1	mol1332	CN1CCN(C(=O)c2ccccc2)CC1
6.7800002	OCHEM	1	0	C[NH+]1CCN(C(=O)c2ccccc2)CC1	CN1CCN(C(=O)c2ccccc2)CC1	mol1332	CN1CCN(C(=O)c2ccccc2)CC1
2.0	Datawarrior	1	0	CC(C)(C)C(=O)n1c[nH+]c2ccccc21	CC(C)(C)C(=O)n1cnc2ccccc21	mol15734	CC(C)(C)C(=O)n1cnc2ccccc21
3.18	Datawarrior	1	0	CCOc1c(C#N)c[nH+]c2ccccc12	CCOc1c(C#N)cnc2ccccc12	mol15735	CCOc1c(C#N)cnc2ccccc12
3.1800001	OCHEM	1	0	CCOc1c(C#N)c[nH+]c2ccccc12	CCOc1c(C#N)cnc2ccccc12	mol15735	CCOc1c(C#N)cnc2ccccc12
3.1800000667572	QSARToolbox	1	0	CCOc1c(C#N)c[nH+]c2ccccc12	CCOc1c(C#N)cnc2ccccc12	mol15735	CCOc1c(C#N)cnc2ccccc12
0.33	Datawarrior	1	0	O=C(Cc1cncc[nH+]1)c1ccccc1,O=C(Cc1c[nH+]ccn1)c1ccccc1	O=C(Cc1cnccn1)c1ccccc1	mol15736	O=C(Cc1cnccn1)c1ccccc1
0.33000001	OCHEM	1	0	O=C(Cc1cncc[nH+]1)c1ccccc1,O=C(Cc1c[nH+]ccn1)c1ccccc1	O=C(Cc1cnccn1)c1ccccc1	mol15736	O=C(Cc1cnccn1)c1ccccc1
5.7	Datawarrior	1	0	C[NH+](C)c1ccc(N2CCOCC2)cc1,CN(C)c1ccc([NH+]2CCOCC2)cc1	CN(C)c1ccc(N2CCOCC2)cc1	mol15737	CN(C)c1ccc(N2CCOCC2)cc1
5.6999998	OCHEM	1	0	C[NH+](C)c1ccc(N2CCOCC2)cc1,CN(C)c1ccc([NH+]2CCOCC2)cc1	CN(C)c1ccc(N2CCOCC2)cc1	mol15737	CN(C)c1ccc(N2CCOCC2)cc1
5.69999980926514	QSARToolbox	1	0	C[NH+](C)c1ccc(N2CCOCC2)cc1,CN(C)c1ccc([NH+]2CCOCC2)cc1	CN(C)c1ccc(N2CCOCC2)cc1	mol15737	CN(C)c1ccc(N2CCOCC2)cc1
5.18	Datawarrior	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
5.1799998	OCHEM	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
3.74	AttenGpKa training set	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
4.75	AttenGpKa training set	1	0	Nc1ccc(Oc2ccc([NH3+])cc2)cc1	Nc1ccc(Oc2ccc(N)cc2)cc1	mol15738	Nc1ccc(Oc2ccc(N)cc2)cc1
11.2	Datawarrior	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.73	Datawarrior	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
11.1999998092651	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.80000019073486	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.8	AttenGpKa training set	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[n-]c2ccc(O)cc12,CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
8.47	Datawarrior	1	0	C[NH+](C)CCc1c[nH]c2cccc(O)c12	CN(C)CCc1c[nH]c2cccc(O)c12,C[NH+](C)CCc1c[nH]c2cccc([O-])c12	mol15740	CN(C)CCc1c[nH]c2cccc(O)c12
8.47000026702881	QSARToolbox	1	0	C[NH+](C)CCc1c[nH]c2cccc(O)c12	CN(C)CCc1c[nH]c2cccc(O)c12,C[NH+](C)CCc1c[nH]c2cccc([O-])c12	mol15740	CN(C)CCc1c[nH]c2cccc(O)c12
9.3	Datawarrior	0	-1	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2	O=C(N[O-])[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2	mol15741	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@@H]2CC[C@H]1O2
6.78	Datawarrior	0	-1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2[nH+]1,Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2n1	mol15742	Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
6.7800002	OCHEM	0	-1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2[nH+]1,Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1	Cc1ccc2c([N+](=O)[O-])ccc([O-])c2n1	mol15742	Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1
3.55	Datawarrior	1	0	COc1ccc([N+](=O)[O-])c2ccc[nH+]c12	COc1ccc([N+](=O)[O-])c2cccnc12	mol15743	COc1ccc([N+](=O)[O-])c2cccnc12
3.54999995231628	QSARToolbox	1	0	COc1ccc([N+](=O)[O-])c2ccc[nH+]c12	COc1ccc([N+](=O)[O-])c2cccnc12	mol15743	COc1ccc([N+](=O)[O-])c2cccnc12
9.27	Datawarrior	0	-1	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
3.16	Datawarrior	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
3.16000008583069	QSARToolbox	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1,O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
12.97	Datawarrior	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
13.0	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
12.9700002670288	QSARToolbox	0	-1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)N1	O=C1C[C@@H](Sc2ccc([N+](=O)[O-])cc2)[N-]1	mol15745	O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1
0.47	Datawarrior	1	0	Nc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1,Nc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Nc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,[NH3+]c1nnnn1-c1cccc([N+](=O)[O-])c1	Nc1nnnn1-c1cccc([N+](=O)[O-])c1	mol4302	Nc1nnnn1-c1cccc([N+](=O)[O-])c1
0.469999998807907	QSARToolbox	1	0	Nc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1,Nc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Nc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,[NH3+]c1nnnn1-c1cccc([N+](=O)[O-])c1	Nc1nnnn1-c1cccc([N+](=O)[O-])c1	mol4302	Nc1nnnn1-c1cccc([N+](=O)[O-])c1
0.34	Datawarrior	1	0	[NH3+]c1nnnn1-c1ccc([N+](=O)[O-])cc1,Nc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Nc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1,Nc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1	mol4303	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1
0.340000003576279	QSARToolbox	1	0	[NH3+]c1nnnn1-c1ccc([N+](=O)[O-])cc1,Nc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Nc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1,Nc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1	mol4303	Nc1nnnn1-c1ccc([N+](=O)[O-])cc1
7.0	Datawarrior	1	0	C[NH+]=C1C(C)(C)c2ccccc2C1(C)C	CN=C1C(C)(C)c2ccccc2C1(C)C	mol15748	CN=C1C(C)(C)c2ccccc2C1(C)C
4.48	Datawarrior	1	0	[NH2+]=C(Sc1ccccc1)c1ccccc1	N=C(Sc1ccccc1)c1ccccc1	mol15749	N=C(Sc1ccccc1)c1ccccc1
4.9	Datawarrior	0	-1	O=C(O)C[C@@H]1NC(=O)c2ccccc2O1	O=C([O-])C[C@@H]1NC(=O)c2ccccc2O1	mol15750	O=C(O)CC1NC(=O)c2ccccc2O1
4.9000001	OCHEM	0	-1	O=C(O)C[C@@H]1NC(=O)c2ccccc2O1	O=C([O-])C[C@@H]1NC(=O)c2ccccc2O1	mol15750	O=C(O)CC1NC(=O)c2ccccc2O1
4.45	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol15751	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol15751	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
4.41	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	mol15752	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1
4.40999984741211	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	O=C([O-])[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1	mol15752	O=C(O)[C@H]1C[C@@H]1c1cccc([N+](=O)[O-])c1
7.8	Datawarrior	0	-1	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2,CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2
2.45	Datawarrior	1	0	CC(C)[C@@]12C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2,CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol15753	CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2
9.0	Datawarrior	0	-1	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])NC[C@H]21	mol15754	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21
2.27	Datawarrior	1	0	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)[NH2+]C[C@H]21	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21	mol15754	CC1(C)OC(=O)C[C@H]2[C@@H](C(=O)O)NC[C@H]21
10.21	Datawarrior	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
10.1999998092651	QSARToolbox	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
10.210000038147	QSARToolbox	0	-1	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O	CC(C)(C)c1ccc2c(c1)C(=O)[N-]C2=O	mol15755	CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
5.97	Datawarrior	1	0	O=C(C[NH+]1CCOCC1)c1ccccc1	O=C(CN1CCOCC1)c1ccccc1	mol15756	O=C(CN1CCOCC1)c1ccccc1
5.9699998	OCHEM	1	0	O=C(C[NH+]1CCOCC1)c1ccccc1	O=C(CN1CCOCC1)c1ccccc1	mol15756	O=C(CN1CCOCC1)c1ccccc1
5.96999979019165	QSARToolbox	1	0	O=C(C[NH+]1CCOCC1)c1ccccc1	O=C(CN1CCOCC1)c1ccccc1	mol15756	O=C(CN1CCOCC1)c1ccccc1
4.82	Datawarrior	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
4.8200002	OCHEM	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
4.69999980926514	QSARToolbox	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
6.15000009536743	QSARToolbox	0	-1	O=C(O)CCCc1c[nH]c2ccccc12	O=C([O-])CCCc1c[nH]c2ccccc12,O=C(O)CCCc1c[n-]c2ccccc12	mol15757	O=C(O)CCCc1c[nH]c2ccccc12
8.1	Datawarrior	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1,O=C1C=CC(=Nc2ccc(O)cc2)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1	mol5760	O=C1C=CC(=Nc2ccc(O)cc2)C=C1
8.1000004	OCHEM	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1,O=C1C=CC(=Nc2ccc(O)cc2)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1	mol5760	O=C1C=CC(=Nc2ccc(O)cc2)C=C1
8.10000038146973	QSARToolbox	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1,O=C1C=CC(=Nc2ccc(O)cc2)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1	mol5760	O=C1C=CC(=Nc2ccc(O)cc2)C=C1
9.44	Datawarrior	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1,Oc1ccc(Nc2ccc(O)cc2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1	mol15758	Oc1ccc(Nc2ccc(O)cc2)cc1
10.64	Datawarrior	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1,Oc1ccc(Nc2ccc(O)cc2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1	mol15758	Oc1ccc(Nc2ccc(O)cc2)cc1
10.04	OCHEM	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1,Oc1ccc(Nc2ccc(O)cc2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1	mol15758	Oc1ccc(Nc2ccc(O)cc2)cc1
9.4399995803833	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1,Oc1ccc(Nc2ccc(O)cc2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1	mol15758	Oc1ccc(Nc2ccc(O)cc2)cc1
2.0	Datawarrior	1	0	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)[NH+]2C1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1	mol15759	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1
10.8	Datawarrior	0	-1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)[O-])N2C1	mol15759	C[C@H]1CC[C@H]2[C@H](C)CC[C@@H](C(=O)O)N2C1
1.99	Datawarrior	1	0	O[n+]1ccc(OCc2ccccc2)cc1	[O-][n+]1ccc(OCc2ccccc2)cc1	mol15760	O[n+]1ccc(OCc2ccccc2)cc1
-1.7	Datawarrior	1	0	Oc1cccc[n+]1OCc1ccccc1	[O-]c1cccc[n+]1OCc1ccccc1	mol15761	Oc1cccc[n+]1OCc1ccccc1
2.58	Datawarrior	1	0	Oc1cc[n+](OCc2ccccc2)cc1	[O-]c1cc[n+](OCc2ccccc2)cc1	mol15762	Oc1cc[n+](OCc2ccccc2)cc1
2.5799999	OCHEM	1	0	Oc1cc[n+](OCc2ccccc2)cc1	[O-]c1cc[n+](OCc2ccccc2)cc1	mol15762	Oc1cc[n+](OCc2ccccc2)cc1
9.85	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	[O-]c1ccc(Cl)cc1CN1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
6.78	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCOCC1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
9.8500004	OCHEM	0	-1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	[O-]c1ccc(Cl)cc1CN1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
6.7800002	OCHEM	1	0	Oc1ccc(Cl)cc1C[NH+]1CCOCC1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
6.67999982833862	QSARToolbox	1	0	Oc1ccc(Cl)cc1C[NH+]1CCOCC1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
9.96000003814697	QSARToolbox	0	-1	Oc1ccc(Cl)cc1CN1CCOCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCOCC1	[O-]c1ccc(Cl)cc1CN1CCOCC1	mol15763	Oc1ccc(Cl)cc1CN1CCOCC1
10.52	Datawarrior	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	[O-]c1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.78	Datawarrior	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.7800002	OCHEM	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.78000020980835	QSARToolbox	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
10.5200004577637	QSARToolbox	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	[O-]c1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
6.69	AttenGpKa training set	1	0	Oc1ccc(F)cc1C[NH+]1CCOCC1	[O-]c1ccc(F)cc1C[NH+]1CCOCC1,Oc1ccc(F)cc1CN1CCOCC1	mol15764	Oc1ccc(F)cc1CN1CCOCC1
1.38	Datawarrior	1	0	COc1ccc([NH2+]c2ccccc2)cc1	COc1ccc(Nc2ccccc2)cc1	mol15765	COc1ccc(Nc2ccccc2)cc1
1.4	AttenGpKa training set	1	0	COc1ccc([NH2+]c2ccccc2)cc1	COc1ccc(Nc2ccccc2)cc1	mol15765	COc1ccc(Nc2ccccc2)cc1
8.67	Datawarrior	1	0	Oc1ccccc1C[NH2+]C1CCCCC1	Oc1ccccc1CNC1CCCCC1,[O-]c1ccccc1C[NH2+]C1CCCCC1	mol15766	Oc1ccccc1CNC1CCCCC1
8.6700001	OCHEM	1	0	Oc1ccccc1C[NH2+]C1CCCCC1	Oc1ccccc1CNC1CCCCC1,[O-]c1ccccc1C[NH2+]C1CCCCC1	mol15766	Oc1ccccc1CNC1CCCCC1
6.08	Datawarrior	1	0	O=C(/C=C1/C=CC=C[NH2+]1)c1ccccc1	O=C(/C=C1/C=CC=CN1)c1ccccc1	mol15769	O=C(/C=C1/C=CC=CN1)c1ccccc1
3.5699999332428	QSARToolbox	1	0	O=C(/C=C1/C=CC=C[NH2+]1)c1ccccc1	O=C(/C=C1/C=CC=CN1)c1ccccc1	mol15769	O=C(/C=C1/C=CC=CN1)c1ccccc1
9.22	Datawarrior	1	0	C#C[C@]1(O)C[C@H](C)[NH+](C)[C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@H](C)N(C)[C@@H]2CCCC[C@H]21	mol15771	C#C[C@]1(O)C[C@H](C)N(C)[C@@H]2CCCC[C@H]21
9.53	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH+](C)[C@@H]2CCCC[C@H]21	C#C[C@]1(O)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21	mol15772	C#C[C@]1(O)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21
8.99	Datawarrior	1	0	C#C[C@]1(O)C[C@@H](C)[NH+](C)[C@H]2CCCC[C@@H]21	C#C[C@]1(O)C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21	mol15773	C#C[C@]1(O)C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21
2.26	Datawarrior	1	0	Cc1cccc(C)c1Oc1cccc[nH+]1	Cc1cccc(C)c1Oc1ccccn1	mol15774	Cc1cccc(C)c1Oc1ccccn1
2.25999999046326	QSARToolbox	1	0	Cc1cccc(C)c1Oc1cccc[nH+]1	Cc1cccc(C)c1Oc1ccccn1	mol15774	Cc1cccc(C)c1Oc1ccccn1
0.37	Datawarrior	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1
0.4	AttenGpKa training set	1	0	COc1cccc([NH2+]c2ccccc2)c1	COc1cccc(Nc2ccccc2)c1	mol15775	COc1cccc(Nc2ccccc2)c1
4.8	Datawarrior	1	0	OC(=C[n+]1ccccc1)c1ccccc1	[O-]C(=C[n+]1ccccc1)c1ccccc1	mol15778	OC(=C[n+]1ccccc1)c1ccccc1
9.02	Datawarrior	1	0	C[Si](C)(C)OC1C[NH+](C2CCCCC2)C1	C[Si](C)(C)OC1CN(C2CCCCC2)C1	mol15779	C[Si](C)(C)OC1CN(C2CCCCC2)C1
9.0200005	OCHEM	1	0	C[Si](C)(C)OC1C[NH+](C2CCCCC2)C1	C[Si](C)(C)OC1CN(C2CCCCC2)C1	mol15779	C[Si](C)(C)OC1CN(C2CCCCC2)C1
9.02000045776367	QSARToolbox	1	0	C[Si](C)(C)OC1C[NH+](C2CCCCC2)C1	C[Si](C)(C)OC1CN(C2CCCCC2)C1	mol15779	C[Si](C)(C)OC1CN(C2CCCCC2)C1
11.99	Datawarrior	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
12.0	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
11.9899997711182	QSARToolbox	1	0	OCCC[n+]1cc(Br)c2ccccc2c1	[O-]CCC[n+]1cc(Br)c2ccccc2c1,OCC[CH-][n+]1cc(Br)c2ccccc2c1	mol15780	OCCC[n+]1cc(Br)c2ccccc2c1
11.76	Datawarrior	0	-1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	[O-]c1ccc(Cl)cc1CN1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
8.14	Datawarrior	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCCC1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
8.1400003	OCHEM	1	0	Oc1ccc(Cl)cc1C[NH+]1CCCCC1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
11.7600002288818	QSARToolbox	0	-1	Oc1ccc(Cl)cc1CN1CCCCC1,[O-]c1ccc(Cl)cc1C[NH+]1CCCCC1	[O-]c1ccc(Cl)cc1CN1CCCCC1	mol15781	Oc1ccc(Cl)cc1CN1CCCCC1
11.31	Datawarrior	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	[O-]c1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
8.81	Datawarrior	1	0	Oc1ccc(F)cc1C[NH+]1CCCCC1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
8.8100004	OCHEM	1	0	Oc1ccc(F)cc1C[NH+]1CCCCC1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
11.3100004196167	QSARToolbox	0	-1	[O-]c1ccc(F)cc1C[NH+]1CCCCC1,Oc1ccc(F)cc1CN1CCCCC1	[O-]c1ccc(F)cc1CN1CCCCC1	mol15782	Oc1ccc(F)cc1CN1CCCCC1
1.7	Datawarrior	0	-1	Cc1noc(-c2ccccc2)c1C(=O)O,Cc1[nH+]oc(-c2ccccc2)c1C(=O)[O-]	Cc1noc(-c2ccccc2)c1C(=O)[O-]	mol15783	Cc1noc(-c2ccccc2)c1C(=O)O
1.70000004768372	QSARToolbox	0	-1	Cc1noc(-c2ccccc2)c1C(=O)O,Cc1[nH+]oc(-c2ccccc2)c1C(=O)[O-]	Cc1noc(-c2ccccc2)c1C(=O)[O-]	mol15783	Cc1noc(-c2ccccc2)c1C(=O)O
8.56	Datawarrior	0	-1	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl	O=[N+]([O-])c1cc2cc([O-])ccc2cc1Cl	mol15784	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl
8.5600004	OCHEM	0	-1	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl	O=[N+]([O-])c1cc2cc([O-])ccc2cc1Cl	mol15784	O=[N+]([O-])c1cc2cc(O)ccc2cc1Cl
4.62	Datawarrior	1	0	CC(C)CCNc1ncnc2[nH][nH+]cc12,CC(C)CCNc1[nH+]cnc2[nH]ncc12,CC(C)CCNc1nc[nH+]c2[nH]ncc12,CC(C)CC[NH2+]c1ncnc2[nH]ncc12	CC(C)CCNc1ncnc2[nH]ncc12	mol15786	CC(C)CCNc1ncnc2[nH]ncc12
4.6199999	OCHEM	1	0	CC(C)CCNc1ncnc2[nH][nH+]cc12,CC(C)CCNc1[nH+]cnc2[nH]ncc12,CC(C)CCNc1nc[nH+]c2[nH]ncc12,CC(C)CC[NH2+]c1ncnc2[nH]ncc12	CC(C)CCNc1ncnc2[nH]ncc12	mol15786	CC(C)CCNc1ncnc2[nH]ncc12
4.61999988555908	QSARToolbox	1	0	CC(C)CCNc1ncnc2[nH][nH+]cc12,CC(C)CCNc1[nH+]cnc2[nH]ncc12,CC(C)CCNc1nc[nH+]c2[nH]ncc12,CC(C)CC[NH2+]c1ncnc2[nH]ncc12	CC(C)CCNc1ncnc2[nH]ncc12	mol15786	CC(C)CCNc1ncnc2[nH]ncc12
9.63	Datawarrior	0	-1	CCOC(=O)Nc1ncnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.4	Datawarrior	1	0	CCOC(=O)Nc1nc[nH+]c2nc[nH]c12,CCOC(=O)Nc1ncnc2[nH+]c[nH]c12,CCOC(=O)Nc1[nH+]cnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[nH]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
12.2	Datawarrior	-1	-2	CCOC(=O)Nc1ncnc2nc[n-]c12	CCOC(=O)[N-]c1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
9.6300001	OCHEM	0	-1	CCOC(=O)Nc1ncnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[n-]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
2.4000001	OCHEM	1	0	CCOC(=O)Nc1nc[nH+]c2nc[nH]c12,CCOC(=O)Nc1ncnc2[nH+]c[nH]c12,CCOC(=O)Nc1[nH+]cnc2nc[nH]c12	CCOC(=O)Nc1ncnc2nc[nH]c12	mol15787	CCOC(=O)Nc1ncnc2nc[nH]c12
6.05	Datawarrior	1	0	[NH3+]c1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15788	Nc1cncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.2	Datawarrior	2	1	[NH3+][C@H](Cc1[nH+][nH]c2ccccc12)C(=O)O	[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)O,[NH3+][C@H](Cc1[nH+][nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1[nH+][nH]c2ccccc12)C(=O)O	mol15789	NC(Cc1n[nH]c2ccccc12)C(=O)O
8.95	Datawarrior	0	-1	[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1[nH+][nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[nH]c2ccccc12)C(=O)O	N[C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[n-]c2ccccc12)C(=O)O	mol15789	NC(Cc1n[nH]c2ccccc12)C(=O)O
8.9499998	OCHEM	0	-1	[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1[nH+][nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[nH]c2ccccc12)C(=O)O	N[C@H](Cc1n[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1n[n-]c2ccccc12)C(=O)O	mol15789	NC(Cc1n[nH]c2ccccc12)C(=O)O
5.15	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1cnn[nH]1	O=S(=O)(Cc1ccccc1)c1cnn[n-]1	mol15790	O=S(=O)(Cc1ccccc1)c1cnn[nH]1
5.1500001	OCHEM	0	-1	O=S(=O)(Cc1ccccc1)c1cnn[nH]1	O=S(=O)(Cc1ccccc1)c1cnn[n-]1	mol15790	O=S(=O)(Cc1ccccc1)c1cnn[nH]1
5.15000009536743	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1cnn[nH]1	O=S(=O)(Cc1ccccc1)c1cnn[n-]1	mol15790	O=S(=O)(Cc1ccccc1)c1cnn[nH]1
6.23	Datawarrior	0	-1	O=S(=O)(Cc1ccccc1)c1ncn[nH]1	O=S(=O)(Cc1ccccc1)c1ncn[n-]1	mol15791	O=S(=O)(Cc1ccccc1)c1ncn[nH]1
6.23000001907349	QSARToolbox	0	-1	O=S(=O)(Cc1ccccc1)c1ncn[nH]1	O=S(=O)(Cc1ccccc1)c1ncn[n-]1	mol15791	O=S(=O)(Cc1ccccc1)c1ncn[nH]1
1.56	Datawarrior	2	1	Oc1ccc(/[NH+]=[NH+]/c2nccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1[nH+]ccs1,Oc1ccc(/[NH+]=N/c2[nH+]ccs2)c(O)c1,Oc1ccc(/N=[NH+]/c2[nH+]ccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2[nH+]ccs2)c(O)c1	Oc1ccc(/[NH+]=N/c2nccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2[nH+]ccs2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1[nH+]ccs1,[O-]c1ccc(/N=[NH+]/c2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1nccs1,Oc1ccc(/N=N/c2[nH+]ccs2)c(O)c1,Oc1ccc(/N=[NH+]/c2nccs2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1[nH+]ccs1,[O-]c1ccc(/[NH+]=N/c2[nH+]ccs2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2nccs2)c(O)c1	mol15792	Oc1ccc(/N=N/c2nccs2)c(O)c1
7.55	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	mol15793	NC(=O)C(N)Cc1c[nH]c2ccccc12
7.5500002	OCHEM	1	0	NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12	mol15793	NC(=O)C(N)Cc1c[nH]c2ccccc12
7.73	Datawarrior	0	-1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	[O-]c1ccc(/N=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
4.65	Datawarrior	1	0	[O-]c1ccc(/N=[NH+]/c2cc[nH+]cc2)cc1,[O-]c1ccc(/[NH+]=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccncc2)cc1,Oc1ccc(/[NH+]=N/c2ccncc2)cc1,Oc1ccc(/N=N/c2cc[nH+]cc2)cc1	[O-]c1ccc(/N=[NH+]/c2ccncc2)cc1,[O-]c1ccc(/N=N/c2cc[nH+]cc2)cc1,Oc1ccc(/N=N/c2ccncc2)cc1,[O-]c1ccc(/[NH+]=N/c2ccncc2)cc1	mol15794	Oc1ccc(/N=N/c2ccncc2)cc1
8.9	Datawarrior	0	-1	CC(=O)Nc1nnc(-c2ccccc2)s1	CC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15795	CC(=O)Nc1nnc(-c2ccccc2)s1
8.8999996	OCHEM	0	-1	CC(=O)Nc1nnc(-c2ccccc2)s1	CC(=O)[N-]c1nnc(-c2ccccc2)s1	mol15795	CC(=O)Nc1nnc(-c2ccccc2)s1
7.11	Datawarrior	0	-1	Nc1[nH+]c(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[nH]c(O)c1C1=CCCCC1,[NH3+]c1nc(=S)[nH]c([O-])c1C1=CCCCC1	Nc1nc(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[n-]c(O)c1C1=CCCCC1	mol15796	Nc1nc(=S)[nH]c(O)c1C1=CCCCC1
7.1100001	OCHEM	0	-1	Nc1[nH+]c(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[nH]c(O)c1C1=CCCCC1,[NH3+]c1nc(=S)[nH]c([O-])c1C1=CCCCC1	Nc1nc(=S)[nH]c([O-])c1C1=CCCCC1,Nc1nc(=S)[n-]c(O)c1C1=CCCCC1	mol15796	Nc1nc(=S)[nH]c(O)c1C1=CCCCC1
9.1	Datawarrior	-1	-2	NC(=O)N/N=C/c1ncnc2nc[n-]c12,NC(=O)[N-]/N=C/c1ncnc2nc[nH]c12	NC(=O)[N-]/N=C/c1ncnc2nc[n-]c12	mol15797	NC(=O)N/N=C/c1ncnc2nc[nH]c12
2.1	Datawarrior	2	1	NC(=O)N/N=C/c1[nH+]c[nH+]c2nc[nH]c12,NC(=O)N/[NH+]=C/c1nc[nH+]c2nc[nH]c12,NC(=O)N/N=C/c1nc[nH+]c2[nH+]c[nH]c12,NC(=O)N/N=C/c1[nH+]cnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1ncnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1[nH+]cnc2nc[nH]c12	NC(=O)N/N=C/c1nc[nH+]c2nc[nH]c12,NC(=O)N/N=C/c1[nH+]cnc2nc[nH]c12,NC(=O)N/N=C/c1ncnc2[nH+]c[nH]c12,NC(=O)N/[NH+]=C/c1ncnc2nc[nH]c12	mol15797	NC(=O)N/N=C/c1ncnc2nc[nH]c12
5.8	Datawarrior	3	2	C1CN2C(=[NH+]1)N1CC[NH+]=C1N1CC[NH+]=C21	C1CN2C(=N1)N1CC[NH+]=C1N1CC[NH+]=C21	mol15798	C1CN2C(=N1)N1CCN=C1N1CCN=C21
5.8000002	OCHEM	3	2	C1CN2C(=[NH+]1)N1CC[NH+]=C1N1CC[NH+]=C21	C1CN2C(=N1)N1CC[NH+]=C1N1CC[NH+]=C21	mol15798	C1CN2C(=N1)N1CCN=C1N1CCN=C21
9.15	Datawarrior	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
9.1499996	OCHEM	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
9.14999961853027	QSARToolbox	0	-1	COc1cccc2c1-c1c(O)cccc1-2	COc1cccc2c1-c1c([O-])cccc1-2	mol15799	COc1cccc2c1-c1c(O)cccc1-2
9.92	Datawarrior	0	-1	Oc1ccc2cc3ccccc3cc2c1	[O-]c1ccc2cc3ccccc3cc2c1	mol15801	Oc1ccc2cc3ccccc3cc2c1
9.9200001	OCHEM	0	-1	Oc1ccc2cc3ccccc3cc2c1	[O-]c1ccc2cc3ccccc3cc2c1	mol15801	Oc1ccc2cc3ccccc3cc2c1
9.92000007629395	QSARToolbox	0	-1	Oc1ccc2cc3ccccc3cc2c1	[O-]c1ccc2cc3ccccc3cc2c1	mol15801	Oc1ccc2cc3ccccc3cc2c1
9.88	Datawarrior	0	-1	Oc1cccc2cc3ccccc3cc12	[O-]c1cccc2cc3ccccc3cc12	mol15802	Oc1cccc2cc3ccccc3cc12
9.8800001	OCHEM	0	-1	Oc1cccc2cc3ccccc3cc12	[O-]c1cccc2cc3ccccc3cc12	mol15802	Oc1cccc2cc3ccccc3cc12
9.88000011444092	QSARToolbox	0	-1	Oc1cccc2cc3ccccc3cc12	[O-]c1cccc2cc3ccccc3cc12	mol15802	Oc1cccc2cc3ccccc3cc12
9.28	Datawarrior	0	-1	Oc1ccc2ccc3ccccc3c2c1	[O-]c1ccc2ccc3ccccc3c2c1	mol15803	Oc1ccc2ccc3ccccc3c2c1
9.2799997	OCHEM	0	-1	Oc1ccc2ccc3ccccc3c2c1	[O-]c1ccc2ccc3ccccc3c2c1	mol15803	Oc1ccc2ccc3ccccc3c2c1
9.27999973297119	QSARToolbox	0	-1	Oc1ccc2ccc3ccccc3c2c1	[O-]c1ccc2ccc3ccccc3c2c1	mol15803	Oc1ccc2ccc3ccccc3c2c1
6.03	Datawarrior	1	0	C1CCc2[nH+]nc3c(c2CC1)CCCC3,C1CCc2n[nH+]c3c(c2CC1)CCCC3	C1CCc2nnc3c(c2CC1)CCCC3	mol15804	C1CCc2nnc3c(c2CC1)CCCC3
6.0300002	OCHEM	1	0	C1CCc2[nH+]nc3c(c2CC1)CCCC3,C1CCc2n[nH+]c3c(c2CC1)CCCC3	C1CCc2nnc3c(c2CC1)CCCC3	mol15804	C1CCc2nnc3c(c2CC1)CCCC3
6.03000020980835	QSARToolbox	1	0	C1CCc2[nH+]nc3c(c2CC1)CCCC3,C1CCc2n[nH+]c3c(c2CC1)CCCC3	C1CCc2nnc3c(c2CC1)CCCC3	mol15804	C1CCc2nnc3c(c2CC1)CCCC3
8.35	Datawarrior	1	0	Cc1ccn(C)c2[nH+]c3ccccc3c1-2	Cc1ccn(C)c2nc3ccccc3c1-2	mol15805	Cc1ccn(C)c2nc3ccccc3c1-2
8.3500004	OCHEM	1	0	Cc1ccn(C)c2[nH+]c3ccccc3c1-2	Cc1ccn(C)c2nc3ccccc3c1-2	mol15805	Cc1ccn(C)c2nc3ccccc3c1-2
8.35000038146973	QSARToolbox	1	0	Cc1ccn(C)c2[nH+]c3ccccc3c1-2	Cc1ccn(C)c2nc3ccccc3c1-2	mol15805	Cc1ccn(C)c2nc3ccccc3c1-2
15.2	Datawarrior	0	-1	C[C@H]1NCCc2c1[nH]c1ccc(Cl)cc21	C[C@H]1NCCc2c1[n-]c1ccc(Cl)cc21	mol15806	CC1NCCc2c1[nH]c1ccc(Cl)cc21
15.1999998092651	QSARToolbox	0	-1	C[C@H]1NCCc2c1[nH]c1ccc(Cl)cc21	C[C@H]1NCCc2c1[n-]c1ccc(Cl)cc21	mol15806	CC1NCCc2c1[nH]c1ccc(Cl)cc21
10.88	Datawarrior	0	-1	[O-]c1cccc2c1Nc1ccccc1[NH2+]2,[O-]c1cccc2c1[NH2+]c1ccccc1N2,Oc1cccc2c1Nc1ccccc1N2	[O-]c1cccc2c1Nc1ccccc1N2	mol15807	Oc1cccc2c1Nc1ccccc1N2
10.8800001144409	QSARToolbox	0	-1	[O-]c1cccc2c1Nc1ccccc1[NH2+]2,[O-]c1cccc2c1[NH2+]c1ccccc1N2,Oc1cccc2c1Nc1ccccc1N2	[O-]c1cccc2c1Nc1ccccc1N2	mol15807	Oc1cccc2c1Nc1ccccc1N2
8.5	Datawarrior	0	-1	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	[O-]c1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
3.9	Datawarrior	1	0	[O-]c1cc2ccc[nH+]c2c2ccc[nH+]c12,Oc1cc2cccnc2c2ccc[nH+]c12,Oc1cc2ccc[nH+]c2c2cccnc12	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
3.9000001	OCHEM	1	0	[O-]c1cc2ccc[nH+]c2c2ccc[nH+]c12,Oc1cc2cccnc2c2ccc[nH+]c12,Oc1cc2ccc[nH+]c2c2cccnc12	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
3.90000009536743	QSARToolbox	1	0	[O-]c1cc2ccc[nH+]c2c2ccc[nH+]c12,Oc1cc2cccnc2c2ccc[nH+]c12,Oc1cc2ccc[nH+]c2c2cccnc12	[O-]c1cc2cccnc2c2ccc[nH+]c12,[O-]c1cc2ccc[nH+]c2c2cccnc12,Oc1cc2cccnc2c2cccnc12	mol15808	Oc1cc2cccnc2c2cccnc12
9.47	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.39	Datawarrior	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.4700003	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.3899999	OCHEM	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.23000001907349	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
7.90000009536743	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.47000026702881	QSARToolbox	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
8.0	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.4	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
8.2	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
9.1	AttenGpKa training set	1	0	Cc1[nH+]ccc2c1[nH]c1cc(O)ccc12	Cc1nccc2c1[nH]c1cc(O)ccc12,Cc1[nH+]ccc2c1[nH]c1cc([O-])ccc12	mol15809	Cc1nccc2c1[nH]c1cc(O)ccc12
1.8	Datawarrior	1	0	Oc1ccc2c(c1)Nc1ccccc1[NH2+]2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1[NH2+]2,Oc1ccc2c(c1)[NH2+]c1ccccc1N2	Oc1ccc2c(c1)Nc1ccccc1N2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1N2,[O-]c1ccc2c(c1)Nc1ccccc1[NH2+]2	mol15810	Oc1ccc2c(c1)Nc1ccccc1N2
1.79999995231628	QSARToolbox	1	0	Oc1ccc2c(c1)Nc1ccccc1[NH2+]2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1[NH2+]2,Oc1ccc2c(c1)[NH2+]c1ccccc1N2	Oc1ccc2c(c1)Nc1ccccc1N2,[O-]c1ccc2c(c1)[NH2+]c1ccccc1N2,[O-]c1ccc2c(c1)Nc1ccccc1[NH2+]2	mol15810	Oc1ccc2c(c1)Nc1ccccc1N2
1.12	Datawarrior	1	0	O[n+]1c2ccccc2nc2ccccc21,[O-][n+]1c2ccccc2[nH+]c2ccccc21	[O-][n+]1c2ccccc2nc2ccccc21	mol15811	O[n+]1c2ccccc2nc2ccccc21
3.54	Datawarrior	1	0	[NH3+]c1ccc2c(c1)Cc1c(F)cccc1-2	Nc1ccc2c(c1)Cc1c(F)cccc1-2	mol15812	Nc1ccc2c(c1)Cc1c(F)cccc1-2
0.7	Datawarrior	1	0	c1ccc(-c2[nH+]c3ccccc3s2)cc1	c1ccc(-c2nc3ccccc3s2)cc1	mol15813	c1ccc(-c2nc3ccccc3s2)cc1
0.69999999	OCHEM	1	0	c1ccc(-c2[nH+]c3ccccc3s2)cc1	c1ccc(-c2nc3ccccc3s2)cc1	mol15813	c1ccc(-c2nc3ccccc3s2)cc1
0.699999988079071	QSARToolbox	1	0	c1ccc(-c2[nH+]c3ccccc3s2)cc1	c1ccc(-c2nc3ccccc3s2)cc1	mol15813	c1ccc(-c2nc3ccccc3s2)cc1
-0.4	Datawarrior	1	0	c1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	c1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol15814	c1ccc(N(CC2CO2)CC2CO2)cc1
-0.40000001	OCHEM	1	0	c1ccc([NH+](C[C@@H]2CO2)C[C@@H]2CO2)cc1	c1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1	mol15814	c1ccc(N(CC2CO2)CC2CO2)cc1
4.63	Datawarrior	1	0	[NH3+]c1ccc2c(c1)Cc1c(O)cccc1-2	[NH3+]c1ccc2c(c1)Cc1c([O-])cccc1-2,Nc1ccc2c(c1)Cc1c(O)cccc1-2	mol15815	Nc1ccc2c(c1)Cc1c(O)cccc1-2
4.6300001	OCHEM	1	0	[NH3+]c1ccc2c(c1)Cc1c(O)cccc1-2	[NH3+]c1ccc2c(c1)Cc1c([O-])cccc1-2,Nc1ccc2c(c1)Cc1c(O)cccc1-2	mol15815	Nc1ccc2c(c1)Cc1c(O)cccc1-2
0.32	Datawarrior	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
0.31999999	OCHEM	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.319999992847443	QSARToolbox	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
-0.32	AttenGpKa training set	1	0	Oc1c2ccccc2[nH+]c2ccccc12	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
12.0	AttenGpKa training set	0	-1	[O-]c1c2ccccc2[nH+]c2ccccc12,Oc1c2ccccc2nc2ccccc12	[O-]c1c2ccccc2nc2ccccc12	mol5012	Oc1c2ccccc2nc2ccccc12
1.37	Datawarrior	1	0	O[n+]1c2ccccc2cc2ccccc21	[O-][n+]1c2ccccc2cc2ccccc21	mol15816	O[n+]1c2ccccc2cc2ccccc21
16.0	Datawarrior	0	-1	C[C@@H]1NCCc2c1[nH]c1ccc(N)cc21	C[C@@H]1NCCc2c1[n-]c1ccc(N)cc21	mol15817	CC1NCCc2c1[nH]c1ccc(N)cc21
4.41	Datawarrior	1	0	c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1,c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1	c1ccc(-c2nc3ccccc3[nH]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
12.05	Datawarrior	0	-1	c1ccc(-c2nc3ccccc3[nH]2)nc1	c1ccc(-c2nc3ccccc3[n-]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
-1.59	Datawarrior	2	1	c1ccc(-c2[nH]c3ccccc3[nH+]2)[nH+]c1	c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1,c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
4.4099998	OCHEM	1	0	c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1,c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1	c1ccc(-c2nc3ccccc3[nH]2)nc1	mol15818	c1ccc(-c2nc3ccccc3[nH]2)nc1
4.71	Datawarrior	1	0	c1ccc(-c2ccc3[nH+]ccn3n2)cc1,c1ccc(-c2ccc3nccn3[nH+]2)cc1	c1ccc(-c2ccc3nccn3n2)cc1	mol15819	c1ccc(-c2ccc3nccn3n2)cc1
4.71000003814697	QSARToolbox	1	0	c1ccc(-c2ccc3[nH+]ccn3n2)cc1,c1ccc(-c2ccc3nccn3[nH+]2)cc1	c1ccc(-c2ccc3nccn3n2)cc1	mol15819	c1ccc(-c2ccc3nccn3n2)cc1
6.0	Datawarrior	1	0	c1ccc(-c2[nH]c3ccncc3[nH+]2)cc1,c1ccc(-c2nc3c[nH+]ccc3[nH]2)cc1	c1ccc(-c2nc3cnccc3[nH]2)cc1	mol15820	c1ccc(-c2nc3cnccc3[nH]2)cc1
10.3	Datawarrior	0	-1	c1ccc(-c2nc3cnccc3[nH]2)cc1	c1ccc(-c2nc3cnccc3[n-]2)cc1	mol15820	c1ccc(-c2nc3cnccc3[nH]2)cc1
10.78	Datawarrior	0	-1	c1ccc2[nH]c(-c3ccncc3)nc2c1	c1ccc2[n-]c(-c3ccncc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
1.96	Datawarrior	2	1	c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1	c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1,c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
4.47	Datawarrior	2	1	c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1	c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1,c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
3.85	Baltruschat ChEMBL	2	1	c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1	c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1,c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
10.95	Baltruschat ChEMBL	0	-1	c1ccc2[nH]c(-c3ccncc3)nc2c1	c1ccc2[n-]c(-c3ccncc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
1.96000003814697	QSARToolbox	2	1	c1ccc2[nH+]c(-c3cc[nH+]cc3)[nH]c2c1	c1ccc2[nH+]c(-c3ccncc3)[nH]c2c1,c1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1	mol15821	c1ccc2[nH]c(-c3ccncc3)nc2c1
11.0	Datawarrior	1	0	CCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC	mol3266	CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC
10.56	Datawarrior	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.86	OCHEM	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.3000001907349	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.6499996185303	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.8199996948242	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.0799999237061	QSARToolbox	0	-1	CCCS	CCC[S-]	mol15822	CCCS
10.725	AttenGpKa training set	0	-1	CCCS	CCC[S-]	mol15822	CCCS
2.35	Datawarrior	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
2.3499999	OCHEM	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
1.65	OCHEM	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
2.34999990463257	QSARToolbox	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
2.28	AttenGpKa training set	0	-1	C[S@](=O)O	C[S@](=O)[O-]	mol1877	C[S@](=O)O
5.19	Datawarrior	0	-1	C[Se@](=O)O	C[Se@](=O)[O-]	mol15823	C[Se](=O)O
5.1900001	OCHEM	0	-1	C[Se@](=O)O	C[Se@](=O)[O-]	mol15823	C[Se](=O)O
5.19000005722046	QSARToolbox	0	-1	C[Se@](=O)O	C[Se@](=O)[O-]	mol15823	C[Se](=O)O
2.81	Datawarrior	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
2.8099999	OCHEM	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
2.80999994277954	QSARToolbox	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
2.325	AttenGpKa training set	1	0	[NH3+]NC=O	NNC=O	mol15825	NNC=O
5.05	Datawarrior	1	0	N/C=[NH+]/O	N/C=N/O	mol15826	N/C=N/O
5.0500002	OCHEM	1	0	N/C=[NH+]/O	N/C=N/O	mol15826	N/C=N/O
5.05000019073486	QSARToolbox	1	0	N/C=[NH+]/O	N/C=N/O	mol15826	N/C=N/O
10.64	Datawarrior	1	0	CC(C)[NH3+]	CC(C)N	mol874	CC(C)N
10.63	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)[NH3+]	CC(C)N	mol874	CC(C)N
10.7	OCHEM	1	0	CC(C)[NH3+]	CC(C)N	mol874	CC(C)N
0.93	Datawarrior	1	0	CC[NH2+]Cl	CCNCl	mol15828	CCNCl
0.93000001	OCHEM	1	0	CC[NH2+]Cl	CCNCl	mol15828	CCNCl
4.83	Datawarrior	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
4.8299999	OCHEM	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
4.82999992370606	QSARToolbox	0	-1	O=C(O)C1CC1	O=C([O-])C1CC1	mol15829	O=C(O)C1CC1
3.07	Datawarrior	0	-1	O=P1(O)CCC1	O=P1([O-])CCC1	mol15830	O=P1(O)CCC1
3.0699999	OCHEM	0	-1	O=P1(O)CCC1	O=P1([O-])CCC1	mol15830	O=P1(O)CCC1
3.0699999332428	QSARToolbox	0	-1	O=P1(O)CCC1	O=P1([O-])CCC1	mol15830	O=P1(O)CCC1
5.52	Datawarrior	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
4.9	Baltruschat ChEMBL	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
5.55999994277954	QSARToolbox	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
5.5	QSARToolbox	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
-1.83	AttenGpKa training set	1	0	Cc1nn[nH+][nH]1,Cc1n[nH+]n[nH]1,Cc1[nH]nn[nH+]1	Cc1nnn[nH]1	mol15831	Cc1nnn[nH]1
5.595	AttenGpKa training set	0	-1	Cc1nnn[nH]1	Cc1nnn[n-]1	mol15831	Cc1nnn[nH]1
2.07	Datawarrior	0	-1	Clc1nnn[nH]1	Clc1nnn[n-]1	mol15832	Clc1nnn[nH]1
2.0699999	OCHEM	0	-1	Clc1nnn[nH]1	Clc1nnn[n-]1	mol15832	Clc1nnn[nH]1
2.85	Datawarrior	0	-1	Ic1nnn[nH]1	Ic1nnn[n-]1	mol15833	Ic1nnn[nH]1
2.8499999	OCHEM	0	-1	Ic1nnn[nH]1	Ic1nnn[n-]1	mol15833	Ic1nnn[nH]1
-4.4	AttenGpKa training set	1	0	Ic1nn[nH+][nH]1,Ic1[nH]nn[nH+]1,Ic1n[nH+]n[nH]1	Ic1nnn[nH]1	mol15833	Ic1nnn[nH]1
2.13	Datawarrior	0	-1	Brc1nnn[nH]1	Brc1nnn[n-]1	mol15834	Brc1nnn[nH]1
2.1300001	OCHEM	0	-1	Brc1nnn[nH]1	Brc1nnn[n-]1	mol15834	Brc1nnn[nH]1
-5.2	AttenGpKa training set	1	0	Brc1n[nH+]n[nH]1,Brc1[nH]nn[nH+]1,Brc1nn[nH+][nH]1	Brc1nnn[nH]1	mol15834	Brc1nnn[nH]1
8.98	Datawarrior	2	1	CC1[C@H]([NH3+])[C@H]1[NH3+]	CC1[C@H](N)[C@H]1[NH3+]	mol15835	CC1[C@H](N)[C@H]1N
5.9	Datawarrior	2	1	CC1[C@H]([NH3+])[C@H]1[NH3+]	CC1[C@H](N)[C@H]1[NH3+]	mol15835	CC1[C@H](N)[C@H]1N
9.06	Datawarrior	1	0	C[C@]1([NH3+])C[C@@H]1N,C[C@]1(N)C[C@@H]1[NH3+]	C[C@]1(N)C[C@@H]1N	mol15837	C[C@]1(N)C[C@@H]1N
5.83	Datawarrior	2	1	C[C@]1([NH3+])C[C@@H]1[NH3+]	C[C@]1([NH3+])C[C@@H]1N,C[C@]1(N)C[C@@H]1[NH3+]	mol15837	C[C@]1(N)C[C@@H]1N
3.09	Datawarrior	1	0	[OH+]=C1NCCN1	O=C1NCCN1	mol15838	O=C1NCCN1
3.0899999	OCHEM	1	0	[OH+]=C1NCCN1	O=C1NCCN1	mol15838	O=C1NCCN1
3.08999991416931	QSARToolbox	1	0	[OH+]=C1NCCN1	O=C1NCCN1	mol15838	O=C1NCCN1
3.85	Datawarrior	0	-1	Sc1nnco1,[S-]c1n[nH+]co1	[S-]c1nnco1	mol15839	Sc1nnco1
3.8499999	OCHEM	0	-1	Sc1nnco1,[S-]c1n[nH+]co1	[S-]c1nnco1	mol15839	Sc1nnco1
6.7	Datawarrior	0	-1	O=C1CCON1	O=C1CCO[N-]1	mol15840	O=C1CCON1
6.6999998	OCHEM	0	-1	O=C1CCON1	O=C1CCO[N-]1	mol15840	O=C1CCON1
7.75	Datawarrior	0	-1	[O-]c1c[nH+]oc1,Oc1cnoc1	[O-]c1cnoc1	mol15841	Oc1cnoc1
11.05	Datawarrior	0	-1	S=C1NCCO1	S=C1[N-]CCO1	mol15842	S=C1NCCO1
11.0500001907349	QSARToolbox	0	-1	S=C1NCCO1	S=C1[N-]CCO1	mol15842	S=C1NCCO1
4.11	Datawarrior	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.1100001	OCHEM	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.09999990463257	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.1100001335144	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.275	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
3.5	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.6	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
5.57	Datawarrior	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
5.5700002	OCHEM	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
5.57000017166138	QSARToolbox	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
3.0	AttenGpKa training set	1	0	Nc1c[nH][nH+]c1,[NH3+]c1cn[nH]c1	Nc1cn[nH]c1	mol15844	Nc1cn[nH]c1
4.66	Datawarrior	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.6599998	OCHEM	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.65999984741211	QSARToolbox	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
4.46	AttenGpKa training set	0	-1	C=C(C)C(=O)O	C=C(C)C(=O)[O-]	mol2559	C=C(C)C(=O)O
6.12	Datawarrior	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
6.1199999	OCHEM	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
6.32999992370606	QSARToolbox	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
5.92000007629395	QSARToolbox	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
5.92	AttenGpKa training set	0	-1	CC(=O)CC=O	CC(=O)[CH-]C=O,[CH2-]C(=O)CC=O	mol15845	CC(=O)CC=O
2.55	Datawarrior	0	-1	C=C(F)C(=O)O	C=C(F)C(=O)[O-]	mol15846	C=C(F)C(=O)O
2.54999995231628	QSARToolbox	0	-1	C=C(F)C(=O)O	C=C(F)C(=O)[O-]	mol15846	C=C(F)C(=O)O
2.0	Datawarrior	0	-1	O=C(O)C#CI	O=C([O-])C#CI	mol15847	O=C(O)C#CI
2.002	AttenGpKa training set	0	-1	O=C(O)C#CI	O=C([O-])C#CI	mol15847	O=C(O)C#CI
3.21	Datawarrior	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.11	OCHEM	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.21000003814697	QSARToolbox	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.10999989509583	QSARToolbox	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
3.16	AttenGpKa training set	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol15848	CC(I)C(=O)O
4.23	Datawarrior	0	-1	O=C(O)CCP	O=C([O-])CCP	mol15849	O=C(O)CCP
4.23000001907349	QSARToolbox	0	-1	O=C(O)CCP	O=C([O-])CCP	mol15849	O=C(O)CCP
4.15	Datawarrior	0	-1	C[C@@H](P)C(=O)O	C[C@@H](P)C(=O)[O-]	mol15850	CC(P)C(=O)O
4.1500001	OCHEM	0	-1	C[C@@H](P)C(=O)O	C[C@@H](P)C(=O)[O-]	mol15850	CC(P)C(=O)O
4.15000009536743	QSARToolbox	0	-1	C[C@@H](P)C(=O)O	C[C@@H](P)C(=O)[O-]	mol15850	CC(P)C(=O)O
2.35	Datawarrior	0	-1	CCC[S@@](=O)O	CCC[S@@](=O)[O-]	mol15851	CCCS(=O)O
2.3499999	OCHEM	0	-1	CCC[S@@](=O)O	CCC[S@@](=O)[O-]	mol15851	CCCS(=O)O
2.34999990463257	QSARToolbox	0	-1	CCC[S@@](=O)O	CCC[S@@](=O)[O-]	mol15851	CCCS(=O)O
2.3	Datawarrior	0	-1	CC(C)[S@@](=O)O	CC(C)[S@@](=O)[O-]	mol15852	CC(C)S(=O)O
2.29999995231628	QSARToolbox	0	-1	CC(C)[S@@](=O)O	CC(C)[S@@](=O)[O-]	mol15852	CC(C)S(=O)O
5.25	Datawarrior	0	-1	CCC[Se@@](=O)O	CCC[Se@@](=O)[O-]	mol15853	CCC[Se](=O)O
11.48	Datawarrior	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
11.5	QSARToolbox	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
11.4799995422363	QSARToolbox	-1	-2	CCSC([O-])O	CCSC([O-])[O-]	mol15854	CCSC(O)O
6.55000019073486	QSARToolbox	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
6.55	AttenGpKa training set	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
7.62	AttenGpKa training set	0	-1	CCSC(O)O	CCSC([O-])O	mol15854	CCSC(O)O
1.79	Datawarrior	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
1.70000004768372	QSARToolbox	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
1.89999997615814	QSARToolbox	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
2.74	AttenGpKa training set	0	-1	CCOC(=S)S	CCOC(=S)[S-]	mol15855	CCOC(=S)S
9.17	Datawarrior	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
10.65	Datawarrior	-1	-2	OC(C[S-])CS	OC(C[S-])C[S-]	mol15856	OC(CS)CS
9.1700001	OCHEM	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
9.17000007629395	QSARToolbox	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
10.3	AttenGpKa training set	-1	-2	OC(C[S-])CS	OC(C[S-])C[S-]	mol15856	OC(CS)CS
9.04	AttenGpKa training set	0	-1	OC(CS)CS	OC(C[S-])CS	mol15856	OC(CS)CS
11.0	Datawarrior	0	-1	O=C(CCl)CCl	O=C([CH-]Cl)CCl	mol15857	O=C(CCl)CCl
11.96	AttenGpKa training set	0	-1	O=C(CCl)CCl	O=C([CH-]Cl)CCl	mol15857	O=C(CCl)CCl
14.34	Datawarrior	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
14.3000001907349	QSARToolbox	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
14.3400001525879	QSARToolbox	0	-1	CCS[C@H](C)O	CCS[C@H](C)[O-]	mol15858	CCSC(C)O
5.03	Datawarrior	0	-1	O=C/C(O)=C/O	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	mol15859	O=C/C(O)=C/O
12.9	AttenGpKa training set	-1	-2	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	O=C/C([O-])=C/[O-]	mol15859	O=C/C(O)=C/O
5.055	AttenGpKa training set	0	-1	O=C/C(O)=C/O	O=C/C([O-])=C/O,O=C/C(O)=C/[O-]	mol15859	O=C/C(O)=C/O
13.0	Datawarrior	-1	-2	O=C/C(O)=C\[O-],O=C/C([O-])=C\O	O=C/C([O-])=C\[O-]	mol15860	O=C/C(O)=C\O
9.88	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.84	Datawarrior	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
6.92	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
9.97	AttenGpKa training set	2	1	C[C@H]([NH3+])[C@@H](C)[NH3+]	C[C@H](N)[C@@H](C)[NH3+]	mol15861	C[C@H](N)[C@@H](C)N
9.84	Datawarrior	2	1	C[C@H]([NH3+])[C@H](C)[NH3+]	C[C@H](N)[C@H](C)[NH3+]	mol15862	C[C@H](N)[C@H](C)N
6.79	Datawarrior	2	1	C[C@H]([NH3+])[C@H](C)[NH3+]	C[C@H](N)[C@H](C)[NH3+]	mol15862	C[C@H](N)[C@H](C)N
10.0	OCHEM	2	1	C[C@H]([NH3+])[C@H](C)[NH3+]	C[C@H](N)[C@H](C)[NH3+]	mol15862	C[C@H](N)[C@H](C)N
6.85	Datawarrior	1	0	CC[NH+](C)NC,CCN(C)[NH2+]C	CCN(C)NC	mol15863	CCN(C)NC
6.8499999	OCHEM	1	0	CC[NH+](C)NC,CCN(C)[NH2+]C	CCN(C)NC	mol15863	CCN(C)NC
6.19	Datawarrior	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
6.1900001	OCHEM	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
6.6	OCHEM	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
6.193333333	AttenGpKa training set	1	0	CN(C)[NH+](C)C	CN(C)N(C)C	mol5813	CN(C)N(C)C
7.35	Datawarrior	1	0	CCC[NH+](C)N,CCCN(C)[NH3+]	CCCN(C)N	mol15864	CCCN(C)N
7.3499999	OCHEM	1	0	CCC[NH+](C)N,CCCN(C)[NH3+]	CCCN(C)N	mol15864	CCCN(C)N
7.82	Datawarrior	1	0	CCCCN[NH3+],CCCC[NH2+]N	CCCCNN	mol15865	CCCCNN
7.8200002	OCHEM	1	0	CCCCN[NH3+],CCCC[NH2+]N	CCCCNN	mol15865	CCCCNN
6.58	Datawarrior	1	0	CCN[NH+](C)C,CC[NH2+]N(C)C	CCNN(C)C	mol15866	CCNN(C)C
6.5799999	OCHEM	1	0	CCN[NH+](C)C,CC[NH2+]N(C)C	CCNN(C)C	mol15866	CCNN(C)C
10.67	Datawarrior	1	0	CNCCC[NH3+],C[NH2+]CCCN	CNCCCN	mol15867	CNCCCN
8.66	Datawarrior	2	1	C[NH2+]CCC[NH3+]	CNCCC[NH3+],C[NH2+]CCCN	mol15867	CNCCCN
8.65999984741211	QSARToolbox	2	1	C[NH2+]CCC[NH3+]	CNCCC[NH3+],C[NH2+]CCCN	mol15867	CNCCCN
10.6700000762939	QSARToolbox	1	0	CNCCC[NH3+],C[NH2+]CCCN	CNCCCN	mol15867	CNCCCN
5.0	Datawarrior	0	-1	N#CC(Br)C#N	N#C[C-](Br)C#N	mol15868	N#CC(Br)C#N
4.95	Datawarrior	1	0	CC(NO)=[NH+]O	CC(=NO)NO,CC(N[O-])=[NH+]O	mol15869	CC(=NO)NO
10.75	Datawarrior	0	-1	CC(=NO)NO,CC(N[O-])=[NH+]O	CC(=NO)N[O-],CC(=N[O-])NO	mol15869	CC(=NO)NO
4.9499998	OCHEM	1	0	CC(NO)=[NH+]O	CC(=NO)NO,CC(N[O-])=[NH+]O	mol15869	CC(=NO)NO
4.94999980926514	QSARToolbox	1	0	CC(NO)=[NH+]O	CC(=NO)NO,CC(N[O-])=[NH+]O	mol15869	CC(=NO)NO
4.86	Datawarrior	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
4.8600001	OCHEM	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
4.8600001335144	QSARToolbox	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
3.63	AttenGpKa training set	0	-1	N#CC[N+](=O)[O-]	N#C[CH-][N+](=O)[O-]	mol15870	N#CC[N+](=O)[O-]
6.39	Datawarrior	0	-1	CCN[N+](=O)[O-]	CC[N-][N+](=O)[O-]	mol15871	CCN[N+](=O)[O-]
6.3899999	OCHEM	0	-1	CCN[N+](=O)[O-]	CC[N-][N+](=O)[O-]	mol15871	CCN[N+](=O)[O-]
6.305	AttenGpKa training set	0	-1	CCN[N+](=O)[O-]	CC[N-][N+](=O)[O-]	mol15871	CCN[N+](=O)[O-]
8.32	Datawarrior	1	0	NCC(=O)C[NH3+]	NCC(=O)CN	mol15872	NCC(=O)CN
6.89	Datawarrior	1	0	NCC(=O)C[NH3+]	NCC(=O)CN	mol15872	NCC(=O)CN
8.3199997	OCHEM	1	0	NCC(=O)C[NH3+]	NCC(=O)CN	mol15872	NCC(=O)CN
1.02	Datawarrior	1	0	CNC(=[OH+])NC	CNC(=O)NC	mol15873	CNC(=O)NC
0.740000009536743	QSARToolbox	1	0	CNC(=[OH+])NC	CNC(=O)NC	mol15873	CNC(=O)NC
1.19	Datawarrior	1	0	CCNC(N)=[OH+]	CCNC(N)=O	mol15874	CCNC(N)=O
1.1900001	OCHEM	1	0	CCNC(N)=[OH+]	CCNC(N)=O	mol15874	CCNC(N)=O
1.19000005722046	QSARToolbox	1	0	CCNC(N)=[OH+]	CCNC(N)=O	mol15874	CCNC(N)=O
5.95	Datawarrior	1	0	CCC(N)=[NH+]O	CCC(N)=NO	mol15875	CCC(N)=NO
5.9499998	OCHEM	1	0	CCC(N)=[NH+]O	CCC(N)=NO	mol15875	CCC(N)=NO
5.94999980926514	QSARToolbox	1	0	CCC(N)=[NH+]O	CCC(N)=NO	mol15875	CCC(N)=NO
8.05	Datawarrior	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
8.0500002	OCHEM	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
8.05000019073486	QSARToolbox	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
7.75	AttenGpKa training set	0	-1	NNC(=O)CS,[NH3+]NC(=O)C[S-]	NNC(=O)C[S-]	mol15876	NNC(=O)CS
11.3	Datawarrior	0	-1	NNC(=O)CF	NNC(=O)[CH-]F,N[N-]C(=O)CF	mol15877	NNC(=O)CF
11.3000001907349	QSARToolbox	0	-1	NNC(=O)CF	NNC(=O)[CH-]F,N[N-]C(=O)CF	mol15877	NNC(=O)CF
10.21	Datawarrior	1	0	C#CCCC[NH3+]	C#CCCCN	mol15878	C#CCCCN
10.210000038147	QSARToolbox	1	0	C#CCCC[NH3+]	C#CCCCN	mol15878	C#CCCCN
11.03	Datawarrior	1	0	CC[NH2+]C(C)C	CCNC(C)C	mol15879	CCNC(C)C
11.0299997329712	QSARToolbox	1	0	CC[NH2+]C(C)C	CCNC(C)C	mol15879	CCNC(C)C
9.48	Datawarrior	1	0	CCSCC[NH3+]	CCSCCN	mol15880	CCSCCN
9.4799995	OCHEM	1	0	CCSCC[NH3+]	CCSCCN	mol15880	CCSCCN
10.0	Datawarrior	1	0	[NH3+]CCCCBr	NCCCCBr	mol15881	NCCCCBr
6.9	Datawarrior	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
6.9000001	OCHEM	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
6.90000009536743	QSARToolbox	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
7.01	AttenGpKa training set	1	0	CCSC(C)=[NH2+]	CCSC(C)=N	mol15882	CCSC(C)=N
7.71	Datawarrior	1	0	C[NH+]=C(C)SC	CN=C(C)SC	mol15883	CN=C(C)SC
7.71000003814697	QSARToolbox	1	0	C[NH+]=C(C)SC	CN=C(C)SC	mol15883	CN=C(C)SC
7.55	Datawarrior	1	0	C[NH+](C)CCBr	CN(C)CCBr	mol15884	CN(C)CCBr
7.5500002	OCHEM	1	0	C[NH+](C)CCBr	CN(C)CCBr	mol15884	CN(C)CCBr
7.55000019073486	QSARToolbox	1	0	C[NH+](C)CCBr	CN(C)CCBr	mol15884	CN(C)CCBr
10.95	Datawarrior	0	-1	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	CC(C)([Se-])CN	mol15885	CC(C)([SeH])CN
5.21	Datawarrior	1	0	CC(C)([SeH])C[NH3+]	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	mol15885	CC(C)([SeH])CN
5.21000003814697	QSARToolbox	1	0	CC(C)([SeH])C[NH3+]	CC(C)([Se-])C[NH3+],CC(C)([SeH])CN	mol15885	CC(C)([SeH])CN
10.78	Datawarrior	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.68	Datawarrior	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.6799998	OCHEM	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.94999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.80000019073486	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.69999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.710000038147	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
10.75	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.59999990463257	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
5.15999984741211	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.8900003433228	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.8	AttenGpKa training set	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
10.91	Datawarrior	0	-1	CC[NH2+]CC[Se-],CCNCC[SeH]	CCNCC[Se-]	mol15887	CCNCC[SeH]
5.04	Datawarrior	1	0	CC[NH2+]CC[SeH]	CC[NH2+]CC[Se-],CCNCC[SeH]	mol15887	CCNCC[SeH]
5.03999996185303	QSARToolbox	1	0	CC[NH2+]CC[SeH]	CC[NH2+]CC[Se-],CCNCC[SeH]	mol15887	CCNCC[SeH]
10.81	Datawarrior	0	-1	CN(C)CC[SeH],C[NH+](C)CC[Se-]	CN(C)CC[Se-]	mol15888	CN(C)CC[SeH]
4.74	Datawarrior	1	0	C[NH+](C)CC[SeH]	CN(C)CC[SeH],C[NH+](C)CC[Se-]	mol15888	CN(C)CC[SeH]
4.73999977111816	QSARToolbox	1	0	C[NH+](C)CC[SeH]	CN(C)CC[SeH],C[NH+](C)CC[Se-]	mol15888	CN(C)CC[SeH]
8.33	Datawarrior	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.4	OCHEM	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.3	OCHEM	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.30000019073486	QSARToolbox	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.39999961853027	QSARToolbox	0	-1	CC(=O)/C=N/O	CC(=O)/C=N/[O-]	mol15889	CC(=O)/C=N/O
8.73	Datawarrior	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
8.7299995	OCHEM	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
8.84000015258789	QSARToolbox	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
8.63000011444092	QSARToolbox	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
8.85	AttenGpKa training set	0	-1	CC(=O)N(C)O	CC(=O)N(C)[O-]	mol15890	CC(=O)N(C)O
9.3	Datawarrior	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
9.3000002	OCHEM	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
9.18000030517578	QSARToolbox	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
9.42000007629395	QSARToolbox	1	0	[NH3+]C[C@@H](O)CO	NC[C@@H](O)CO	mol15892	NCC(O)CO
8.63	Datawarrior	1	0	[NH3+]C(CO)CO	NC(CO)CO	mol15893	NC(CO)CO
8.6300001	OCHEM	1	0	[NH3+]C(CO)CO	NC(CO)CO	mol15893	NC(CO)CO
8.63000011444092	QSARToolbox	1	0	[NH3+]C(CO)CO	NC(CO)CO	mol15893	NC(CO)CO
7.24	Datawarrior	0	-1	C[C@H](I)[N+](=O)[O-]	C[C-](I)[N+](=O)[O-]	mol15894	CC(I)[N+](=O)[O-]
7.2399998	OCHEM	0	-1	C[C@H](I)[N+](=O)[O-]	C[C-](I)[N+](=O)[O-]	mol15894	CC(I)[N+](=O)[O-]
7.23999977111816	QSARToolbox	0	-1	C[C@H](I)[N+](=O)[O-]	C[C-](I)[N+](=O)[O-]	mol15894	CC(I)[N+](=O)[O-]
7.17	Datawarrior	0	-1	C[C@@H](Br)[N+](=O)[O-]	C[C-](Br)[N+](=O)[O-]	mol15895	CC(Br)[N+](=O)[O-]
7.1700001	OCHEM	0	-1	C[C@@H](Br)[N+](=O)[O-]	C[C-](Br)[N+](=O)[O-]	mol15895	CC(Br)[N+](=O)[O-]
7.3	AttenGpKa training set	0	-1	C[C@@H](Br)[N+](=O)[O-]	C[C-](Br)[N+](=O)[O-]	mol15895	CC(Br)[N+](=O)[O-]
8.0	Datawarrior	1	0	C=C(C)[C@@H]([NH3+])O	C=C(C)[C@@H](N)O	mol15896	C=C(C)C(N)O
5.62	Datawarrior	1	0	CC[NH+](O)CC	CCN(O)CC	mol15897	CCN(O)CC
5.6199999	OCHEM	1	0	CC[NH+](O)CC	CCN(O)CC	mol15897	CCN(O)CC
12.88	AttenGpKa training set	0	-1	CCN(O)CC	CCN([O-])CC	mol15897	CCN(O)CC
9.92	Datawarrior	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
9.9200001	OCHEM	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
9.92000007629395	QSARToolbox	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
9.82999992370606	QSARToolbox	1	0	COCCC[NH3+]	COCCCN	mol15898	COCCCN
7.15	Datawarrior	1	0	CCOC(C)=[NH2+]	CCOC(C)=N	mol15899	CCOC(C)=N
7.1500001	OCHEM	1	0	CCOC(C)=[NH2+]	CCOC(C)=N	mol15899	CCOC(C)=N
7.15000009536743	QSARToolbox	1	0	CCOC(C)=[NH2+]	CCOC(C)=N	mol15899	CCOC(C)=N
8.05	Datawarrior	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
8.0500002	OCHEM	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
8.05000019073486	QSARToolbox	0	-1	CNC(=O)CS	CNC(=O)C[S-]	mol699	CNC(=O)CS
8.2	Datawarrior	0	-1	CCC(=O)NBr	CCC(=O)[N-]Br	mol15900	CCC(=O)NBr
8.1999998	OCHEM	0	-1	CCC(=O)NBr	CCC(=O)[N-]Br	mol15900	CCC(=O)NBr
0.92	Datawarrior	1	0	CCNC(O)=[SH+]	CCNC(O)=S	mol15901	CCNC(O)=S
0.92000002	OCHEM	1	0	CCNC(O)=[SH+]	CCNC(O)=S	mol15901	CCNC(O)=S
9.4	Datawarrior	0	-1	O=[N+]([O-])CCO	O=[N+]([O-])CC[O-],O=[N+]([O-])[CH-]CO	mol15902	O=[N+]([O-])CCO
9.3999996	OCHEM	0	-1	O=[N+]([O-])CCO	O=[N+]([O-])CC[O-],O=[N+]([O-])[CH-]CO	mol15902	O=[N+]([O-])CCO
10.23	Datawarrior	-1	-2	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	O=C([O-])/C=N/[O-]	mol15903	O=C(O)/C=N/O
10.2299995422363	QSARToolbox	-1	-2	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	O=C([O-])/C=N/[O-]	mol15903	O=C(O)/C=N/O
3.02	AttenGpKa training set	0	-1	O=C([O-])/C=[NH+]/O,O=C(O)/C=N/O	O=C(O)/C=N/[O-],O=C([O-])/C=N/O	mol15903	O=C(O)/C=N/O
1.2	Datawarrior	1	0	CN([NH3+])C(N)=S	CN(N)C(N)=S	mol15904	CN(N)C(N)=S
1.20000004768372	QSARToolbox	1	0	CN([NH3+])C(N)=S	CN(N)C(N)=S	mol15904	CN(N)C(N)=S
10.78	Datawarrior	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
10.66	OCHEM	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
10.6599998474121	QSARToolbox	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
10.7799997329712	QSARToolbox	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
10.77	AttenGpKa training set	0	-1	CCCCS	CCCC[S-]	mol2268	CCCCS
4.57	Datawarrior	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
4.5700002	OCHEM	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
4.57000017166138	QSARToolbox	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
5.0	AttenGpKa training set	0	-1	O=CCC=O	O=C[CH-]C=O	mol15905	O=CCC=O
2.27	Datawarrior	0	-1	CC[S@](=O)O	CC[S@](=O)[O-]	mol15906	CCS(=O)O
2.26999998092651	QSARToolbox	0	-1	CC[S@](=O)O	CC[S@](=O)[O-]	mol15906	CCS(=O)O
5.28	Datawarrior	0	-1	CC[Se@](=O)O	CC[Se@](=O)[O-]	mol15907	CC[Se](=O)O
5.2800002	OCHEM	0	-1	CC[Se@](=O)O	CC[Se@](=O)[O-]	mol15907	CC[Se](=O)O
5.28000020980835	QSARToolbox	0	-1	CC[Se@](=O)O	CC[Se@](=O)[O-]	mol15907	CC[Se](=O)O
1.57	Datawarrior	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.2	Datawarrior	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.27	OCHEM	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
1.57000005245209	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.26999998092651	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.19000005722046	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.96000003814697	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
7.5	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.19999980926514	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.17999982833862	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.28000020980835	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.05999994277954	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
6.15000009536743	QSARToolbox	0	-1	C[As](C)(=O)O	C[As](C)(=O)[O-]	mol5775	C[As](C)(=O)O
3.08	Datawarrior	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
3.0799999	OCHEM	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
3.13	OCHEM	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
3.07999992370605	QSARToolbox	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
3.1	AttenGpKa training set	0	-1	CP(C)(=O)O	CP(C)(=O)[O-]	mol8714	CP(C)(=O)O
4.07	Datawarrior	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
4.0700002	OCHEM	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
4.07000017166138	QSARToolbox	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
4.17	AttenGpKa training set	0	-1	O=C(O)CP	O=C([O-])CP	mol15908	O=C(O)CP
7.5	Datawarrior	1	0	CC[NH2+]NC,CCN[NH2+]C	CCNNC	mol15910	CCNNC
7.25	QSARToolbox	1	0	CC[NH2+]NC,CCN[NH2+]C	CCNNC	mol15910	CCNNC
7.3	Datawarrior	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
7.3000002	OCHEM	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
6.69999980926514	QSARToolbox	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
7.09000015258789	QSARToolbox	1	0	CC[NH+](C)N,CCN(C)[NH3+]	CCN(C)N	mol15911	CCN(C)N
7.92	Datawarrior	1	0	CCC[NH2+]N,CCCN[NH3+]	CCCNN	mol15912	CCCNN
7.9200001	OCHEM	1	0	CCC[NH2+]N,CCCN[NH3+]	CCCNN	mol15912	CCCNN
5.26	Datawarrior	1	0	C[NH2+]CC#N	CNCC#N	mol15913	CNCC#N
5.2600002	OCHEM	1	0	C[NH2+]CC#N	CNCC#N	mol15913	CNCC#N
5.26000022888184	QSARToolbox	1	0	C[NH2+]CC#N	CNCC#N	mol15913	CNCC#N
9.83	Datawarrior	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
9.8299999	OCHEM	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
9.82999992370606	QSARToolbox	1	0	CSC(N)=[NH2+]	CSC(=N)N	mol15915	CSC(=N)N
4.05	Datawarrior	1	0	ON/C=[NH+]/O	[O-]N/C=[NH+]/O,O/N=C/NO	mol15916	O/N=C/NO
10.7	Datawarrior	0	-1	[O-]N/C=[NH+]/O,O/N=C/NO	[O-]N/C=N/O,[O-]/N=C/NO	mol15916	O/N=C/NO
4.0500002	OCHEM	1	0	ON/C=[NH+]/O	[O-]N/C=[NH+]/O,O/N=C/NO	mol15916	O/N=C/NO
4.05000019073486	QSARToolbox	1	0	ON/C=[NH+]/O	[O-]N/C=[NH+]/O,O/N=C/NO	mol15916	O/N=C/NO
10.6999998092651	QSARToolbox	0	-1	[O-]N/C=[NH+]/O,O/N=C/NO	[O-]N/C=N/O,[O-]/N=C/NO	mol15916	O/N=C/NO
6.25	Datawarrior	0	-1	CN[N+](=O)[O-]	C[N-][N+](=O)[O-]	mol15917	CN[N+](=O)[O-]
6.333333333	AttenGpKa training set	0	-1	CN[N+](=O)[O-]	C[N-][N+](=O)[O-]	mol15917	CN[N+](=O)[O-]
8.05	Datawarrior	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.95	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.0500002	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.94	OCHEM	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.98999977111816	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.78000020980835	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.28999996185303	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27999973297119	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.92999982833862	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.44999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.27000045776367	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.8899998664856	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.06999969482422	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.94999980926514	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
8.21000003814697	QSARToolbox	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
7.93	AttenGpKa training set	1	0	NC(=O)C[NH3+]	NCC(N)=O	mol3064	NCC(N)=O
5.9	Datawarrior	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
5.9000001	OCHEM	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
5.90000009536743	QSARToolbox	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
5.78	AttenGpKa training set	1	0	CC(N)=[NH+]O	CC(N)=NO	mol15918	CC(N)=NO
13.055	AttenGpKa training set	0	-1	CC(N)=NO	CC(N)=N[O-]	mol15918	CC(N)=NO
9.23	Datawarrior	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
9.2299995	OCHEM	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
8.25	OCHEM	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
9.22999954223633	QSARToolbox	1	0	C#CCC[NH3+]	C#CCCN	mol2378	C#CCCN
10.56	Datawarrior	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
10.5600004196167	QSARToolbox	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
10.53	AttenGpKa training set	1	0	CC[C@H](C)[NH3+]	CC[C@H](C)N	mol3207	CCC(C)N
9.89	Datawarrior	1	0	[NH3+]CCCCl	NCCCCl	mol15919	NCCCCl
9.8900003	OCHEM	1	0	[NH3+]CCCCl	NCCCCl	mol15919	NCCCCl
9.89000034332275	QSARToolbox	1	0	[NH3+]CCCCl	NCCCCl	mol15919	NCCCCl
8.54	Datawarrior	1	0	C[C@@H](Cl)C[NH3+]	C[C@@H](Cl)CN	mol15920	CC(Cl)CN
8.53999996185303	QSARToolbox	1	0	C[C@@H](Cl)C[NH3+]	C[C@@H](Cl)CN	mol15920	CC(Cl)CN
-1.9	Datawarrior	1	0	CNC(C)=[SH+]	CNC(C)=S	mol15921	CNC(C)=S
6.71	Datawarrior	1	0	CSC(C)=[NH2+]	CSC(C)=N	mol15922	CSC(C)=N
6.71000003814697	QSARToolbox	1	0	CSC(C)=[NH2+]	CSC(C)=N	mol15922	CSC(C)=N
11.3	Datawarrior	0	-1	[NH3+]CCC[Se-],NCCC[SeH]	NCCC[Se-]	mol15923	NCCC[SeH]
6.27	Datawarrior	1	0	[NH3+]CCC[SeH]	[NH3+]CCC[Se-],NCCC[SeH]	mol15923	NCCC[SeH]
6.26999998092651	QSARToolbox	1	0	[NH3+]CCC[SeH]	[NH3+]CCC[Se-],NCCC[SeH]	mol15923	NCCC[SeH]
10.85	Datawarrior	0	-1	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	C[C@H]([Se-])CN	mol15924	CC([SeH])CN
5.19	Datawarrior	1	0	C[C@H]([SeH])C[NH3+]	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	mol15924	CC([SeH])CN
5.19000005722046	QSARToolbox	1	0	C[C@H]([SeH])C[NH3+]	C[C@H]([SeH])CN,C[C@H]([Se-])C[NH3+]	mol15924	CC([SeH])CN
10.81	Datawarrior	0	-1	CNCCS,C[NH2+]CC[S-]	CNCC[S-]	mol15925	CNCCS
8.02	Datawarrior	1	0	C[NH2+]CCS	CNCCS,C[NH2+]CC[S-]	mol15925	CNCCS
8.0200005	OCHEM	1	0	C[NH2+]CCS	CNCCS,C[NH2+]CC[S-]	mol15925	CNCCS
8.02000045776367	QSARToolbox	1	0	C[NH2+]CCS	CNCCS,C[NH2+]CC[S-]	mol15925	CNCCS
10.8	Datawarrior	0	-1	CS(N)(=O)=O	CS([NH-])(=O)=O	mol15926	CS(N)(=O)=O
10.8000001907349	QSARToolbox	0	-1	CS(N)(=O)=O	CS([NH-])(=O)=O	mol15926	CS(N)(=O)=O
4.65	Datawarrior	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol15927	C[N+](C)(C)O
4.6500001	OCHEM	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol15927	C[N+](C)(C)O
4.573333333	AttenGpKa training set	1	0	C[N+](C)(C)O	C[N+](C)(C)[O-]	mol15927	C[N+](C)(C)O
8.22	Datawarrior	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
8.2200003	OCHEM	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
8.22000026702881	QSARToolbox	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
8.2	AttenGpKa training set	0	-1	NC(=O)CS	NC(=O)C[S-]	mol15928	NC(=O)CS
8.1	Datawarrior	0	-1	CC(=O)NBr	CC(=O)[N-]Br	mol15929	CC(=O)NBr
8.1000004	OCHEM	0	-1	CC(=O)NBr	CC(=O)[N-]Br	mol15929	CC(=O)NBr
13.4	Datawarrior	0	-1	CNC(=N)N	CNC(=[N-])N	mol15930	CNC(=N)N
13.7	OCHEM	0	-1	CNC(=N)N	CNC(=[N-])N	mol15930	CNC(=N)N
13.2	AttenGpKa training set	0	-1	CNC(=N)N	CNC(=[N-])N	mol15930	CNC(=N)N
4.84	Datawarrior	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.8400002	OCHEM	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.79	Baltruschat ChEMBL	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
-3.0	Baltruschat ChEMBL	1	0	c1nn[nH+][nH]1,c1n[nH+]n[nH]1,c1[nH]nn[nH+]1	c1nnn[nH]1	mol15931	c1nnn[nH]1
4.8600001335144	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.78999996185303	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.88000011444092	QSARToolbox	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
4.673333333	AttenGpKa training set	0	-1	c1nnn[nH]1	c1nnn[n-]1	mol15931	c1nnn[nH]1
-2.38	AttenGpKa training set	1	0	c1nn[nH+][nH]1,c1n[nH+]n[nH]1,c1[nH]nn[nH+]1	c1nnn[nH]1	mol15931	c1nnn[nH]1
8.82	Datawarrior	1	0	N[C@H]1C[C@@H]1[NH3+]	N[C@H]1C[C@@H]1N	mol15933	N[C@H]1C[C@@H]1N
5.9	Datawarrior	2	1	[NH3+][C@H]1C[C@@H]1[NH3+]	N[C@H]1C[C@@H]1[NH3+]	mol15933	N[C@H]1C[C@@H]1N
10.96	Datawarrior	1	0	C[C@@H]1CC[NH2+]1	C[C@@H]1CCN1	mol15934	CC1CCN1
2.5	Datawarrior	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
2.19	Baltruschat ChEMBL	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
10.26	Baltruschat ChEMBL	0	-1	c1nc[nH]n1	c1nc[n-]n1	mol4288	c1nc[nH]n1
9.59000015258789	QSARToolbox	0	-1	c1nc[nH]n1	c1nc[n-]n1	mol4288	c1nc[nH]n1
2.50999999046326	QSARToolbox	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
10.175	AttenGpKa training set	0	-1	c1nc[nH]n1	c1nc[n-]n1	mol4288	c1nc[nH]n1
2.45	AttenGpKa training set	1	0	c1n[nH]c[nH+]1,c1nc[nH+][nH]1	c1nc[nH]n1	mol4288	c1nc[nH]n1
4.28	Datawarrior	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.52	OCHEM	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.28000020980835	QSARToolbox	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.51	AttenGpKa training set	0	-1	C/C=C/CC(=O)O	C/C=C/CC(=O)[O-]	mol15935	C/C=C/CC(=O)O
4.68	Datawarrior	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.6799998	OCHEM	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.675	OCHEM	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.67999982833862	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.69999980926514	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.67000007629395	QSARToolbox	0	-1	C=CCCC(=O)O	C=CCCC(=O)[O-]	mol15936	C=CCCC(=O)O
4.79	Datawarrior	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.78	OCHEM	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.78999996185303	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.76999998092651	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.90000009536743	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.92000007629395	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
4.78000020980835	QSARToolbox	0	-1	CC(C)CC(=O)O	CC(C)CC(=O)[O-]	mol15937	CC(C)CC(=O)O
7.64	Datawarrior	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
8.22000026702881	QSARToolbox	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
9.0	QSARToolbox	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
8.2	AttenGpKa training set	0	-1	CC(=O)/C=C(/C)O	CC(=O)/C=C(/C)[O-]	mol15938	CC(=O)/C=C(/C)O
9.33	Datawarrior	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
9.3299999	OCHEM	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
9.32999992370606	QSARToolbox	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
10.3999996185303	QSARToolbox	0	-1	COC(=O)CCS	COC(=O)CC[S-]	mol15940	COC(=O)CCS
3.22	Datawarrior	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
3.14	OCHEM	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
2.8	OCHEM	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
3.22000002861023	QSARToolbox	0	-1	C/C=C(\Cl)C(=O)O	C/C=C(\Cl)C(=O)[O-]	mol1753	C/C=C(\Cl)C(=O)O
4.08	Datawarrior	0	-1	CC[C@@H](P)C(=O)O	CC[C@@H](P)C(=O)[O-]	mol15941	CCC(P)C(=O)O
4.0799999	OCHEM	0	-1	CC[C@@H](P)C(=O)O	CC[C@@H](P)C(=O)[O-]	mol15941	CCC(P)C(=O)O
4.07999992370606	QSARToolbox	0	-1	CC[C@@H](P)C(=O)O	CC[C@@H](P)C(=O)[O-]	mol15941	CCC(P)C(=O)O
2.75	Datawarrior	0	-1	CC(C)C[S@@](=O)O	CC(C)C[S@@](=O)[O-]	mol15942	CC(C)CS(=O)O
5.29	Datawarrior	0	-1	CCCC[Se@](=O)O	CCCC[Se@](=O)[O-]	mol15943	CCCC[Se](=O)O
5.28999996185303	QSARToolbox	0	-1	CCCC[Se@](=O)O	CCCC[Se@](=O)[O-]	mol15943	CCCC[Se](=O)O
3.76	Datawarrior	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
3.75999999046326	QSARToolbox	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
3.7	AttenGpKa training set	0	-1	CS[C@@H](C)C(=O)O	CS[C@@H](C)C(=O)[O-]	mol15944	CSC(C)C(=O)O
2.97	Datawarrior	0	-1	CC(C)(Cl)C(=O)O	CC(C)(Cl)C(=O)[O-]	mol15945	CC(C)(Cl)C(=O)O
2.97000002861023	QSARToolbox	0	-1	CC(C)(Cl)C(=O)O	CC(C)(Cl)C(=O)[O-]	mol15945	CC(C)(Cl)C(=O)O
4.53	Datawarrior	0	-1	O=C(O)CCCP	O=C([O-])CCCP	mol15946	O=C(O)CCCP
4.5300002	OCHEM	0	-1	O=C(O)CCCP	O=C([O-])CCCP	mol15946	O=C(O)CCCP
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCCP	O=C([O-])CCCP	mol15946	O=C(O)CCCP
12.13	Datawarrior	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
12.1000003814697	QSARToolbox	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
12.1300001144409	QSARToolbox	-1	-2	CCSC(C)([O-])O	CCSC(C)([O-])[O-]	mol15947	CCSC(C)(O)O
7.19	AttenGpKa training set	0	-1	CCSC(C)(O)O	CCSC(C)([O-])O	mol15947	CCSC(C)(O)O
10.42	Datawarrior	0	-1	C=C(C)/C=C(\C)O	C=C(C)/C=C(\C)[O-]	mol15948	C=C(C)/C=C(\C)O
3.38	Datawarrior	0	-1	C=C(OC)C(=O)O	C=C(OC)C(=O)[O-]	mol15950	C=C(OC)C(=O)O
3.3800001	OCHEM	0	-1	C=C(OC)C(=O)O	C=C(OC)C(=O)[O-]	mol15950	C=C(OC)C(=O)O
4.05	Datawarrior	0	-1	CC(O)=CC(=O)O	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
13.18	Datawarrior	-1	-2	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	CC([O-])=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
4.0500002	OCHEM	0	-1	CC(O)=CC(=O)O	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
4.05000019073486	QSARToolbox	0	-1	CC(O)=CC(=O)O	CC([O-])=CC(=O)O,CC(O)=CC(=O)[O-]	mol15951	CC(O)=CC(=O)O
3.09	Datawarrior	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.0899999	OCHEM	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.6	OCHEM	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
2.91000008583069	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
14.1000003814697	QSARToolbox	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-],[CH2-]C(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
2.25	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.65000009536743	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.57999992370605	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
15.43	AttenGpKa training set	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-],[CH2-]C(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.58	AttenGpKa training set	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
10.03	Datawarrior	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
6.74	Datawarrior	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
9.32999992370606	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
5.65999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
6.73999977111816	QSARToolbox	2	1	C[NH+](C)CCC[NH3+]	C[NH+](C)CCCN,CN(C)CCC[NH3+]	mol5867	CN(C)CCCN
9.75	AttenGpKa training set	1	0	C[NH+](C)CCCN,CN(C)CCC[NH3+]	CN(C)CCCN	mol5867	CN(C)CCCN
7.14	Datawarrior	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
7.1399999	OCHEM	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
6.98000001907349	QSARToolbox	1	0	CCN(CC)[NH2+]C,CC[NH+](CC)NC	CCN(CC)NC	mol15952	CCN(CC)NC
6.81	Datawarrior	1	0	CC[NH2+]N(C)CC,CCN[NH+](C)CC	CCNN(C)CC	mol15953	CCNN(C)CC
6.8099999	OCHEM	1	0	CC[NH2+]N(C)CC,CCN[NH+](C)CC	CCNN(C)CC	mol15953	CCNN(C)CC
6.38	Datawarrior	2	1	CC[NH+](C)[NH+](C)C	CC[NH+](C)N(C)C,CCN(C)[NH+](C)C	mol15954	CCN(C)N(C)C
6.3800001	OCHEM	2	1	CC[NH+](C)[NH+](C)C	CC[NH+](C)N(C)C,CCN(C)[NH+](C)C	mol15954	CCN(C)N(C)C
6.28000020980835	QSARToolbox	2	1	CC[NH+](C)[NH+](C)C	CC[NH+](C)N(C)C,CCN(C)[NH+](C)C	mol15954	CCN(C)N(C)C
6.25	Datawarrior	1	0	CCCCCN[NH3+],CCCCC[NH2+]N	CCCCCNN	mol15955	CCCCCNN
7.75	AttenGpKa training set	1	0	CCCCCN[NH3+],CCCCC[NH2+]N	CCCCCNN	mol15955	CCCCCNN
10.7	Datawarrior	1	0	CNCCC[NH2+]C	CNCCCNC	mol15956	CNCCCNC
8.68	Datawarrior	2	1	C[NH2+]CCC[NH2+]C	CNCCC[NH2+]C	mol15956	CNCCCNC
8.68000030517578	QSARToolbox	2	1	C[NH2+]CCC[NH2+]C	CNCCC[NH2+]C	mol15956	CNCCCNC
10.6999998092651	QSARToolbox	1	0	CNCCC[NH2+]C	CNCCCNC	mol15956	CNCCCNC
2.0	Datawarrior	1	0	[NH3+]CCNC(=S)S	NCCNC(=S)S,[NH3+]CCNC(=S)[S-]	mol15957	NCCNC(=S)S
7.3	Datawarrior	1	0	NC(=O)[C@@H]([NH3+])CO	NC(=O)[C@@H](N)CO	mol15959	NC(=O)C(N)CO
7.3000002	OCHEM	1	0	NC(=O)[C@@H]([NH3+])CO	NC(=O)[C@@H](N)CO	mol15959	NC(=O)C(N)CO
5.8	Datawarrior	1	0	CCC(N=O)=[NH+]O	CCC(N=O)=NO	mol15960	CCC(N=O)=NO
5.8000002	OCHEM	1	0	CCC(N=O)=[NH+]O	CCC(N=O)=NO	mol15960	CCC(N=O)=NO
5.80000019073486	QSARToolbox	1	0	CCC(N=O)=[NH+]O	CCC(N=O)=NO	mol15960	CCC(N=O)=NO
5.15	Datawarrior	1	0	CCC(NO)=[NH+]O	CCC(=NO)NO,CCC(N[O-])=[NH+]O	mol15961	CCC(=NO)NO
10.7	Datawarrior	0	-1	CCC(=NO)NO,CCC(N[O-])=[NH+]O	CCC(=N[O-])NO,CCC(=NO)N[O-]	mol15961	CCC(=NO)NO
5.1500001	OCHEM	1	0	CCC(NO)=[NH+]O	CCC(=NO)NO,CCC(N[O-])=[NH+]O	mol15961	CCC(=NO)NO
5.15000009536743	QSARToolbox	1	0	CCC(NO)=[NH+]O	CCC(=NO)NO,CCC(N[O-])=[NH+]O	mol15961	CCC(=NO)NO
10.6999998092651	QSARToolbox	0	-1	CCC(=NO)NO,CCC(N[O-])=[NH+]O	CCC(=N[O-])NO,CCC(=NO)N[O-]	mol15961	CCC(=NO)NO
8.8	Datawarrior	1	0	CC(C#[N+]O)=NO,CC(C#[N+][O-])=[NH+]O	CC(C#[N+]O)=N[O-],CC(C#[N+][O-])=NO	mol15962	CC(C#[N+][O-])=NO
8.8000002	OCHEM	1	0	CC(C#[N+]O)=NO,CC(C#[N+][O-])=[NH+]O	CC(C#[N+]O)=N[O-],CC(C#[N+][O-])=NO	mol15962	CC(C#[N+][O-])=NO
8.80000019073486	QSARToolbox	1	0	CC(C#[N+]O)=NO,CC(C#[N+][O-])=[NH+]O	CC(C#[N+]O)=N[O-],CC(C#[N+][O-])=NO	mol15962	CC(C#[N+][O-])=NO
6.47	Datawarrior	0	-1	CCCN[N+](=O)[O-]	CCC[N-][N+](=O)[O-]	mol15963	CCCN[N+](=O)[O-]
6.4699998	OCHEM	0	-1	CCCN[N+](=O)[O-]	CCC[N-][N+](=O)[O-]	mol15963	CCCN[N+](=O)[O-]
6.37	AttenGpKa training set	0	-1	CCCN[N+](=O)[O-]	CCC[N-][N+](=O)[O-]	mol15963	CCCN[N+](=O)[O-]
8.24	Datawarrior	0	-1	ON=CC(Cl)=NO,[O-]N=CC(Cl)=[NH+]O,[O-]N=C(Cl)C=[NH+]O	[O-]N=CC(Cl)=NO,[O-]N=C(Cl)C=NO	mol8972	ON=CC(Cl)=NO
8.2399998	OCHEM	0	-1	ON=CC(Cl)=NO,[O-]N=CC(Cl)=[NH+]O,[O-]N=C(Cl)C=[NH+]O	[O-]N=CC(Cl)=NO,[O-]N=C(Cl)C=NO	mol8972	ON=CC(Cl)=NO
9.66	Datawarrior	0	-1	NNC(=O)C(F)F	NNC(=O)[C-](F)F,N[N-]C(=O)C(F)F	mol15964	NNC(=O)C(F)F
9.6599998	OCHEM	0	-1	NNC(=O)C(F)F	NNC(=O)[C-](F)F,N[N-]C(=O)C(F)F	mol15964	NNC(=O)C(F)F
9.65999984741211	QSARToolbox	0	-1	NNC(=O)C(F)F	NNC(=O)[C-](F)F,N[N-]C(=O)C(F)F	mol15964	NNC(=O)C(F)F
10.5	Datawarrior	1	0	C#CCCCC[NH3+]	C#CCCCCN	mol15965	C#CCCCCN
10.96	Datawarrior	1	0	CCC[NH2+]C(C)C	CCCNC(C)C	mol15966	CCCNC(C)C
8.53	Datawarrior	1	0	CC[C@H]([NH3+])CCCl	CC[C@H](N)CCCl	mol15967	CCC(N)CCCl
8.5299997	OCHEM	1	0	CC[C@H]([NH3+])CCCl	CC[C@H](N)CCCl	mol15967	CCC(N)CCCl
8.52999973297119	QSARToolbox	1	0	CC[C@H]([NH3+])CCCl	CC[C@H](N)CCCl	mol15967	CCC(N)CCCl
8.12	Datawarrior	1	0	C[C@H](Cl)C[NH+](C)C	C[C@H](Cl)CN(C)C	mol15968	CC(Cl)CN(C)C
8.1199999	OCHEM	1	0	C[C@H](Cl)C[NH+](C)C	C[C@H](Cl)CN(C)C	mol15968	CC(Cl)CN(C)C
8.11999988555908	QSARToolbox	1	0	C[C@H](Cl)C[NH+](C)C	C[C@H](Cl)CN(C)C	mol15968	CC(Cl)CN(C)C
12.8	Datawarrior	0	-1	CC(C)CNC=S	CC(C)C[N-]C=S	mol15969	CC(C)CNC=S
12.8000001907349	QSARToolbox	0	-1	CC(C)CNC=S	CC(C)C[N-]C=S	mol15969	CC(C)CNC=S
9.23	Datawarrior	1	0	CC(C)SCC[NH3+]	CC(C)SCCN	mol15970	CC(C)SCCN
9.2299995	OCHEM	1	0	CC(C)SCC[NH3+]	CC(C)SCCN	mol15970	CC(C)SCCN
9.43	Datawarrior	1	0	CCCSCC[NH3+]	CCCSCCN	mol15971	CCCSCCN
9.4300003	OCHEM	1	0	CCCSCC[NH3+]	CCCSCCN	mol15971	CCCSCCN
10.9	Datawarrior	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
7.92	Datawarrior	1	0	CCC[NH2+]CCS	CCC[NH2+]CC[S-],CCCNCCS	mol15972	CCCNCCS
7.9200001	OCHEM	1	0	CCC[NH2+]CCS	CCC[NH2+]CC[S-],CCCNCCS	mol15972	CCCNCCS
10.8999996185303	QSARToolbox	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
7.98	Datawarrior	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
7.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
8.17000007629395	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
7.88	AttenGpKa training set	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
8.37	Datawarrior	0	-1	CCC(=O)/C=N/O	CCC(=O)/C=N/[O-]	mol15974	CCC(=O)/C=N/O
9.3	Datawarrior	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.3000002	OCHEM	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.30000019073486	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.97000026702881	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
10.6199998855591	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
12.0699996948242	QSARToolbox	0	-1	CC(=O)C(C)=NO	CC(=O)C(C)=N[O-]	mol15975	CC(=O)C(C)=NO
9.46	Datawarrior	0	-1	CC(O)=CC(N)=O	CC([O-])=CC(N)=O	mol15976	CC(O)=CC(N)=O
9.46000003814697	QSARToolbox	0	-1	CC(O)=CC(N)=O	CC([O-])=CC(N)=O	mol15976	CC(O)=CC(N)=O
10.41	Datawarrior	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
10.3999996185303	QSARToolbox	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
10.4099998474121	QSARToolbox	0	-1	CC(=O)CC(N)=O	CC(=O)[CH-]C(N)=O,CC(=O)CC([NH-])=O,[CH2-]C(=O)CC(N)=O	mol15977	CC(=O)CC(N)=O
3.98	Datawarrior	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
3.99	OCHEM	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
3.97000002861023	QSARToolbox	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
3.99000000953674	QSARToolbox	0	-1	N#CCCC(=O)O	N#CCCC(=O)[O-]	mol15978	N#CCCC(=O)O
2.37	Datawarrior	0	-1	C[C@@H](C#N)C(=O)O	C[C@@H](C#N)C(=O)[O-]	mol15979	CC(C#N)C(=O)O
2.3699999	OCHEM	0	-1	C[C@@H](C#N)C(=O)O	C[C@@H](C#N)C(=O)[O-]	mol15979	CC(C#N)C(=O)O
9.43	Datawarrior	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.4300003	OCHEM	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.55000019073486	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.51000022888184	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.59000015258789	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
8.60000038146973	QSARToolbox	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.42	AttenGpKa training set	1	0	[NH3+]CCOCCO	NCCOCCO	mol15980	NCCOCCO
9.55	Datawarrior	1	0	C[NH2+]C[C@@H](O)CO	CNC[C@@H](O)CO	mol15981	CNCC(O)CO
9.5500002	OCHEM	1	0	C[NH2+]C[C@@H](O)CO	CNC[C@@H](O)CO	mol15981	CNCC(O)CO
9.55000019073486	QSARToolbox	1	0	C[NH2+]C[C@@H](O)CO	CNC[C@@H](O)CO	mol15981	CNCC(O)CO
9.12	Datawarrior	1	0	C[NH2+]C(CO)CO	CNC(CO)CO	mol15982	CNC(CO)CO
9.1199999	OCHEM	1	0	C[NH2+]C(CO)CO	CNC(CO)CO	mol15982	CNC(CO)CO
9.11999988555908	QSARToolbox	1	0	C[NH2+]C(CO)CO	CNC(CO)CO	mol15982	CNC(CO)CO
11.37	Datawarrior	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
11.3999996185303	QSARToolbox	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
11.3699998855591	QSARToolbox	0	-1	CCOC(C)=NO	CCOC(C)=N[O-]	mol15983	CCOC(C)=NO
2.22	Datawarrior	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
10.19	Datawarrior	0	-1	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	CN[C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
10.2	OCHEM	0	-1	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	CN[C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
2.22000002861023	QSARToolbox	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
1.19000005722046	QSARToolbox	1	0	C[NH2+][C@@H](C)C(=O)O	CN[C@@H](C)C(=O)O,C[NH2+][C@@H](C)C(=O)[O-]	mol15984	CNC(C)C(=O)O
9.84	Datawarrior	0	-1	NC/C=C\C(=O)O,[NH3+]C/C=C\C(=O)[O-]	NC/C=C\C(=O)[O-]	mol15985	NC/C=C\C(=O)O
3.53	Datawarrior	1	0	[NH3+]C/C=C\C(=O)O	NC/C=C\C(=O)O,[NH3+]C/C=C\C(=O)[O-]	mol15985	NC/C=C\C(=O)O
9.46	Datawarrior	0	-1	[NH3+]C/C=C/C(=O)[O-],NC/C=C/C(=O)O	NC/C=C/C(=O)[O-]	mol15986	NC/C=C/C(=O)O
3.55	Datawarrior	1	0	[NH3+]C/C=C/C(=O)O	[NH3+]C/C=C/C(=O)[O-],NC/C=C/C(=O)O	mol15986	NC/C=C/C(=O)O
9.91	Datawarrior	0	-1	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	C[C@@H](CN)C(=O)[O-]	mol15987	CC(CN)C(=O)O
3.53	Datawarrior	1	0	C[C@@H](C[NH3+])C(=O)O	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	mol15987	CC(CN)C(=O)O
9.9099998	OCHEM	0	-1	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	C[C@@H](CN)C(=O)[O-]	mol15987	CC(CN)C(=O)O
3.52999997138977	QSARToolbox	1	0	C[C@@H](C[NH3+])C(=O)O	C[C@@H](C[NH3+])C(=O)[O-],C[C@@H](CN)C(=O)O	mol15987	CC(CN)C(=O)O
7.9	Datawarrior	0	-1	CC(=O)C(Cl)=NO	CC(=O)C(Cl)=N[O-]	mol15988	CC(=O)C(Cl)=NO
7.9000001	OCHEM	0	-1	CC(=O)C(Cl)=NO	CC(=O)C(Cl)=N[O-]	mol15988	CC(=O)C(Cl)=NO
7.90000009536743	QSARToolbox	0	-1	CC(=O)C(Cl)=NO	CC(=O)C(Cl)=N[O-]	mol15988	CC(=O)C(Cl)=NO
7.9	Datawarrior	0	-1	O=C(/C=N/O)CCl	O=C(/C=N/[O-])CCl	mol15989	O=C(/C=N/O)CCl
2.82	Datawarrior	0	-1	OCCNC(=S)S	OCCNC(=S)[S-]	mol15990	OCCNC(=S)S
2.8199999	OCHEM	0	-1	OCCNC(=S)S	OCCNC(=S)[S-]	mol15990	OCCNC(=S)S
2.8199999332428	QSARToolbox	0	-1	OCCNC(=S)S	OCCNC(=S)[S-]	mol15990	OCCNC(=S)S
8.14	Datawarrior	0	-1	CCNC(=O)CS	CCNC(=O)C[S-]	mol15991	CCNC(=O)CS
8.1400003	OCHEM	0	-1	CCNC(=O)CS	CCNC(=O)C[S-]	mol15991	CCNC(=O)CS
8.1	Datawarrior	0	-1	CN(C)C(=O)CS	CN(C)C(=O)C[S-]	mol15992	CN(C)C(=O)CS
8.1000004	OCHEM	0	-1	CN(C)C(=O)CS	CN(C)C(=O)C[S-]	mol15992	CN(C)C(=O)CS
8.10000038146973	QSARToolbox	0	-1	CN(C)C(=O)CS	CN(C)C(=O)C[S-]	mol15992	CN(C)C(=O)CS
1.49	Datawarrior	1	0	OCCCC[NH2+]Cl	OCCCCNCl	mol15993	OCCCCNCl
1.49000000953674	QSARToolbox	1	0	OCCCC[NH2+]Cl	OCCCCNCl	mol15993	OCCCCNCl
1.55	Datawarrior	1	0	CC[C@@H](CO)[NH2+]Cl	CC[C@@H](CO)NCl	mol15995	CCC(CO)NCl
1.54999995231628	QSARToolbox	1	0	CC[C@@H](CO)[NH2+]Cl	CC[C@@H](CO)NCl	mol15995	CCC(CO)NCl
0.52	Datawarrior	1	0	CCCNC(O)=[SH+]	CCCNC(O)=S	mol15996	CCCNC(O)=S
0.51999998	OCHEM	1	0	CCCNC(O)=[SH+]	CCCNC(O)=S	mol15996	CCCNC(O)=S
0.519999980926514	QSARToolbox	1	0	CCCNC(O)=[SH+]	CCCNC(O)=S	mol15996	CCCNC(O)=S
3.61	Datawarrior	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
3.64	OCHEM	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
3.6099999	OCHEM	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
3.64000010490417	QSARToolbox	0	-1	NC(=O)CC(=O)O	NC(=O)CC(=O)[O-]	mol15997	NC(=O)CC(=O)O
11.43	Datawarrior	-1	-2	CC(=NO)C(=O)[O-],CC(=N[O-])C(=O)O	CC(=N[O-])C(=O)[O-]	mol15998	CC(=NO)C(=O)O
1.5	Datawarrior	0	-1	O=C(O)C(Cl)=NO,O=C([O-])C(Cl)=[NH+]O	O=C(O)C(Cl)=N[O-],O=C([O-])C(Cl)=NO	mol15999	O=C(O)C(Cl)=NO
13.6	Datawarrior	1	0	CNC(=[NH2+])N(C)C	CNC(=N)N(C)C	mol16000	CNC(=N)N(C)C
13.9	OCHEM	1	0	CNC(=[NH2+])N(C)C	CNC(=N)N(C)C	mol16000	CNC(=N)N(C)C
10.0	Datawarrior	1	0	CC(N)=[NH+]N(C)C,CC(N)=N[NH+](C)C	CC(N)=NN(C)C	mol16001	CC(N)=NN(C)C
9.14	Datawarrior	0	-1	O=C1CCCC1=O	O=C1[CH-]CCC1=O	mol16002	O=C1CCCC1=O
9.1400003	OCHEM	0	-1	O=C1CCCC1=O	O=C1[CH-]CCC1=O	mol16002	O=C1CCCC1=O
9.14000034332275	QSARToolbox	0	-1	O=C1CCCC1=O	O=C1[CH-]CCC1=O	mol16002	O=C1CCCC1=O
5.03	Datawarrior	0	-1	C[C@@H]1C[C@@H]1C(=O)O	C[C@@H]1C[C@@H]1C(=O)[O-]	mol16003	C[C@@H]1C[C@@H]1C(=O)O
4.79	Datawarrior	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
4.78	OCHEM	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
4.78999996185303	QSARToolbox	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
7.23000001907349	QSARToolbox	0	-1	O=C(O)C1CCC1	O=C([O-])C1CCC1	mol16004	O=C(O)C1CCC1
4.5	Datawarrior	0	-1	O=C1CCC(=O)C1	O=C1[CH-]C(=O)CC1,O=C1[CH-]CC(=O)C1	mol16005	O=C1CCC(=O)C1
4.36	AttenGpKa training set	0	-1	O=C1CCC(=O)C1	O=C1[CH-]C(=O)CC1,O=C1[CH-]CC(=O)C1	mol16005	O=C1CCC(=O)C1
2.51	Datawarrior	0	-1	O=P1(O)CCCC1	O=P1([O-])CCCC1	mol16006	O=P1(O)CCCC1
2.50999999046326	QSARToolbox	0	-1	O=P1(O)CCCC1	O=P1([O-])CCCC1	mol16006	O=P1(O)CCCC1
4.12	Datawarrior	0	-1	O=C(O)[C@@H]1C[C@@H]1Cl	O=C([O-])[C@@H]1C[C@@H]1Cl	mol16007	O=C(O)[C@@H]1C[C@@H]1Cl
4.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1Cl	O=C([O-])[C@@H]1C[C@@H]1Cl	mol16007	O=C(O)[C@@H]1C[C@@H]1Cl
4.12	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1Cl	O=C([O-])[C@H]1C[C@@H]1Cl	mol16008	O=C(O)[C@H]1C[C@@H]1Cl
4.09	Datawarrior	0	-1	O=C(O)[C@@H]1C[C@@H]1Br	O=C([O-])[C@@H]1C[C@@H]1Br	mol16009	O=C(O)[C@@H]1C[C@@H]1Br
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]1Br	O=C([O-])[C@@H]1C[C@@H]1Br	mol16009	O=C(O)[C@@H]1C[C@@H]1Br
3.76	Datawarrior	0	-1	O=C1COC(=O)C1	O=C1[CH-]C(=O)OC1,O=C1[CH-]OC(=O)C1	mol9121	O=C1COC(=O)C1
5.59	Datawarrior	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
5.5900002	OCHEM	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
5.59000015258789	QSARToolbox	0	-1	CCc1nnn[nH]1	CCc1nnn[n-]1	mol16013	CCc1nnn[nH]1
7.47	Datawarrior	0	-1	[NH3+]n1cnnc1[S-],Nn1cnnc1S,Nn1c[nH+]nc1[S-]	[NH-]n1cnnc1S,Nn1cnnc1[S-]	mol16014	Nn1cnnc1S
7.4699998	OCHEM	0	-1	[NH3+]n1cnnc1[S-],Nn1cnnc1S,Nn1c[nH+]nc1[S-]	[NH-]n1cnnc1S,Nn1cnnc1[S-]	mol16014	Nn1cnnc1S
7.46999979019165	QSARToolbox	0	-1	[NH3+]n1cnnc1[S-],Nn1cnnc1S,Nn1c[nH+]nc1[S-]	[NH-]n1cnnc1S,Nn1cnnc1[S-]	mol16014	Nn1cnnc1S
8.96	Datawarrior	1	0	CC1(C)[C@@H](N)[C@@H]1[NH3+]	CC1(C)[C@@H](N)[C@@H]1N	mol16015	CC1(C)[C@@H](N)[C@@H]1N
5.97	Datawarrior	2	1	CC1(C)[C@@H]([NH3+])[C@@H]1[NH3+]	CC1(C)[C@@H](N)[C@@H]1[NH3+]	mol16015	CC1(C)[C@@H](N)[C@@H]1N
10.63	Datawarrior	1	0	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	NC1CCNCC1	mol16016	NC1CCNCC1
8.1	Datawarrior	2	1	[NH3+]C1CC[NH2+]CC1	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	mol16016	NC1CCNCC1
8.10000038146973	QSARToolbox	2	1	[NH3+]C1CC[NH2+]CC1	[NH3+]C1CCNCC1,NC1CC[NH2+]CC1	mol16016	NC1CCNCC1
9.9	Datawarrior	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
5.46	Datawarrior	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
9.8999996	OCHEM	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
4.09999990463257	QSARToolbox	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
9.6	Datawarrior	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
5.05	Datawarrior	2	1	C[NH+]1CC[NH2+]CC1	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	mol16018	CN1CCNCC1
9.6000004	OCHEM	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
9.85000038146973	QSARToolbox	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
9.32	AttenGpKa training set	1	0	CN1CC[NH2+]CC1,C[NH+]1CCNCC1	CN1CCNCC1	mol16018	CN1CCNCC1
6.67	Datawarrior	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
6.6700001	OCHEM	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
6.67000007629395	QSARToolbox	2	1	C[NH+]1CCC[NH+]1C	CN1CCC[NH+]1C	mol16019	CN1CCCN1C
9.03	Datawarrior	1	0	C[C@]1(N)C[C@]1(C)[NH3+]	C[C@]1(N)C[C@]1(C)N	mol16020	C[C@]1(N)C[C@]1(C)N
5.94	Datawarrior	2	1	C[C@]1([NH3+])C[C@]1(C)[NH3+]	C[C@]1(N)C[C@]1(C)[NH3+]	mol16020	C[C@]1(N)C[C@]1(C)N
8.73	Datawarrior	2	1	C[NH2+][C@H]1C[C@@H]1[NH2+]C	CN[C@H]1C[C@@H]1[NH2+]C	mol16022	CN[C@H]1C[C@@H]1NC
5.65	Datawarrior	2	1	C[NH2+][C@H]1C[C@@H]1[NH2+]C	CN[C@H]1C[C@@H]1[NH2+]C	mol16022	CN[C@H]1C[C@@H]1NC
9.09	Datawarrior	1	0	CC1NCCC[NH2+]1	CC1NCCCN1	mol16023	CC1NCCCN1
7.19	Datawarrior	2	1	CC1[NH2+]CCC[NH2+]1	CC1NCCC[NH2+]1	mol16023	CC1NCCCN1
9.0900002	OCHEM	1	0	CC1NCCC[NH2+]1	CC1NCCCN1	mol16023	CC1NCCCN1
7.64	Datawarrior	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
7.6399999	OCHEM	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
7.6399998664856	QSARToolbox	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
8.21	AttenGpKa training set	1	0	Cc1[nH+]ccn1C	Cc1nccn1C	mol16024	Cc1nccn1C
3.66	Datawarrior	1	0	[NH3+]c1ncc(Cl)s1,Nc1[nH+]cc(Cl)s1	Nc1ncc(Cl)s1	mol16025	Nc1ncc(Cl)s1
3.6600001	OCHEM	1	0	[NH3+]c1ncc(Cl)s1,Nc1[nH+]cc(Cl)s1	Nc1ncc(Cl)s1	mol16025	Nc1ncc(Cl)s1
3.66000008583069	QSARToolbox	1	0	[NH3+]c1ncc(Cl)s1,Nc1[nH+]cc(Cl)s1	Nc1ncc(Cl)s1	mol16025	Nc1ncc(Cl)s1
3.61	Datawarrior	1	0	[NH3+]c1ncc(Br)s1,Nc1[nH+]cc(Br)s1	Nc1ncc(Br)s1	mol16026	Nc1ncc(Br)s1
3.6099999	OCHEM	1	0	[NH3+]c1ncc(Br)s1,Nc1[nH+]cc(Br)s1	Nc1ncc(Br)s1	mol16026	Nc1ncc(Br)s1
3.60999989509583	QSARToolbox	1	0	[NH3+]c1ncc(Br)s1,Nc1[nH+]cc(Br)s1	Nc1ncc(Br)s1	mol16026	Nc1ncc(Br)s1
0.16	Datawarrior	1	0	Cn1cc(Cl)c[nH+]1	Cn1cc(Cl)cn1	mol16027	Cn1cc(Cl)cn1
0.159999996423721	QSARToolbox	1	0	Cn1cc(Cl)c[nH+]1	Cn1cc(Cl)cn1	mol16027	Cn1cc(Cl)cn1
9.26	Datawarrior	0	-1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	SCc1ncc[n-]1,[S-]Cc1ncc[nH]1	mol16028	SCc1ncc[nH]1
6.37	Datawarrior	1	0	SCc1[nH]cc[nH+]1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	mol16028	SCc1ncc[nH]1
9.2600002	OCHEM	0	-1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	SCc1ncc[n-]1,[S-]Cc1ncc[nH]1	mol16028	SCc1ncc[nH]1
6.3699999	OCHEM	1	0	SCc1[nH]cc[nH+]1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	mol16028	SCc1ncc[nH]1
6.36999988555908	QSARToolbox	1	0	SCc1[nH]cc[nH+]1	[S-]Cc1[nH]cc[nH+]1,SCc1ncc[nH]1	mol16028	SCc1ncc[nH]1
5.71	Datawarrior	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
5.71000003814697	QSARToolbox	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
5.81	AttenGpKa training set	1	0	Cc1c[nH+]c(N)s1,Cc1cnc([NH3+])s1	Cc1cnc(N)s1	mol16029	Cc1cnc(N)s1
9.54	Datawarrior	0	-1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	SCc1c[n-]cn1,[S-]Cc1c[nH]cn1	mol16030	SCc1c[nH]cn1
6.54	Datawarrior	1	0	SCc1c[nH]c[nH+]1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	mol16030	SCc1c[nH]cn1
6.53999996185303	QSARToolbox	1	0	SCc1c[nH]c[nH+]1	[S-]Cc1c[nH]c[nH+]1,SCc1c[nH]cn1	mol16030	SCc1c[nH]cn1
9.65	Datawarrior	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
9.6499996	OCHEM	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
9.44999980926514	QSARToolbox	1	0	C[n+]1ccsc1N	C[n+]1ccsc1[NH-],[CH2-][n+]1ccsc1N	mol16031	C[n+]1ccsc1N
7.53	Datawarrior	0	-1	N[C@H]1CONC1=O	N[C@H]1CO[N-]C1=O	mol16032	NC1CONC1=O
4.54	Datawarrior	1	0	[NH3+][C@H]1CONC1=O	N[C@H]1CONC1=O	mol16032	NC1CONC1=O
7.5300002	OCHEM	0	-1	N[C@H]1CONC1=O	N[C@H]1CO[N-]C1=O	mol16032	NC1CONC1=O
10.9	Datawarrior	0	-1	Cc1cc(O)n[nH]1	Cc1cc([O-])n[nH]1,Cc1cc(O)n[n-]1	mol16033	Cc1cc(O)n[nH]1
2.7	AttenGpKa training set	1	0	Cc1cc(O)[nH+][nH]1	Cc1cc(O)n[nH]1	mol16033	Cc1cc(O)n[nH]1
8.23	Datawarrior	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
-0.1	Datawarrior	1	0	Oc1cncc[nH+]1,Oc1c[nH+]ccn1	Oc1cnccn1,[O-]c1c[nH+]ccn1	mol2143	Oc1cnccn1
8.2299995	OCHEM	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
8.25	Hunt	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
8.22999954223633	QSARToolbox	0	-1	Oc1cnccn1,[O-]c1c[nH+]ccn1	[O-]c1cnccn1	mol2143	Oc1cnccn1
-0.100000001490116	QSARToolbox	1	0	Oc1cncc[nH+]1,Oc1c[nH+]ccn1	Oc1cnccn1,[O-]c1c[nH+]ccn1	mol2143	Oc1cnccn1
10.92	Datawarrior	1	0	C[C@@H]1CCC[NH2+]C1	C[C@@H]1CCCNC1	mol16034	CC1CCCNC1
11.07	OCHEM	1	0	C[C@@H]1CCC[NH2+]C1	C[C@@H]1CCCNC1	mol16034	CC1CCCNC1
10.8	AttenGpKa training set	1	0	C[C@@H]1CCC[NH2+]C1	C[C@@H]1CCCNC1	mol16034	CC1CCCNC1
9.57	Datawarrior	1	0	CC1=[NH+]CCCC1	CC1=NCCCC1	mol16035	CC1=NCCCC1
9.5699997	OCHEM	1	0	CC1=[NH+]CCCC1	CC1=NCCCC1	mol16035	CC1=NCCCC1
9.56999969482422	QSARToolbox	1	0	CC1=[NH+]CCCC1	CC1=NCCCC1	mol16035	CC1=NCCCC1
7.91	Datawarrior	1	0	CCC1=[NH+]CCC1	CCC1=NCCC1	mol16036	CCC1=NCCC1
7.9099998	OCHEM	1	0	CCC1=[NH+]CCC1	CCC1=NCCC1	mol16036	CCC1=NCCC1
6.09000015258789	QSARToolbox	1	0	CCC1=[NH+]CCC1	CCC1=NCCC1	mol16036	CCC1=NCCC1
10.96	Datawarrior	1	0	CC[NH+]1CCCC1	CCN1CCCC1	mol1776	CCN1CCCC1
10.43	OCHEM	1	0	CC[NH+]1CCCC1	CCN1CCCC1	mol1776	CCN1CCCC1
3.25	Datawarrior	1	0	Ic1ccc[nH+]c1	Ic1cccnc1	mol3723	Ic1cccnc1
1.82	Datawarrior	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
1.8200001	OCHEM	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
1.82000005245209	QSARToolbox	1	0	Ic1cccc[nH+]1	Ic1ccccn1	mol3722	Ic1ccccn1
9.54	Datawarrior	0	-1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	O=C([O-])[C@H]1CCN1	mol16037	O=C(O)C1CCN1
2.01	AttenGpKa training set	1	0	O=C(O)[C@H]1CC[NH2+]1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	mol16037	O=C(O)C1CCN1
10.21	AttenGpKa training set	0	-1	O=C([O-])[C@H]1CC[NH2+]1,O=C(O)[C@H]1CCN1	O=C([O-])[C@H]1CCN1	mol16037	O=C(O)C1CCN1
9.28	Datawarrior	1	0	[NH3+][C@H]1CCC[C@@H]1O	N[C@H]1CCC[C@@H]1O	mol16038	N[C@H]1CCC[C@@H]1O
0.77	Datawarrior	1	0	O[n+]1ccccc1	[O-][n+]1ccccc1	mol16039	O[n+]1ccccc1
0.76999998	OCHEM	1	0	O[n+]1ccccc1	[O-][n+]1ccccc1	mol16039	O[n+]1ccccc1
0.675	AttenGpKa training set	1	0	O[n+]1ccccc1	[O-][n+]1ccccc1	mol16039	O[n+]1ccccc1
5.84	Datawarrior	0	-1	O=C1COC(=O)N1	O=C1COC(=O)[N-]1,O=c1[cH-]oc(=O)[nH]1	mol16040	O=C1COC(=O)N1
5.8400002	OCHEM	0	-1	O=C1COC(=O)N1	O=C1COC(=O)[N-]1,O=c1[cH-]oc(=O)[nH]1	mol16040	O=C1COC(=O)N1
6.04	AttenGpKa training set	0	-1	O=C1COC(=O)N1	O=C1COC(=O)[N-]1,O=c1[cH-]oc(=O)[nH]1	mol16040	O=C1COC(=O)N1
1.82	Datawarrior	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
1.8200001	OCHEM	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
1.82000005245209	QSARToolbox	1	0	Cn1nnnc1[NH3+],Cn1nn[nH+]c1N,Cn1n[nH+]nc1N,Cn1[nH+]nnc1N	Cn1nnnc1N	mol4301	Cn1nnnc1N
6.06	Datawarrior	0	-1	CNc1nnn[nH]1	CNc1nnn[n-]1	mol16041	CNc1nnn[nH]1
6.0599999	OCHEM	0	-1	CNc1nnn[nH]1	CNc1nnn[n-]1	mol16041	CNc1nnn[nH]1
6.05999994277954	QSARToolbox	0	-1	CNc1nnn[nH]1	CNc1nnn[n-]1	mol16041	CNc1nnn[nH]1
2.62	Datawarrior	1	0	NCc1n[nH+]n[nH]1,NCc1[nH]nn[nH+]1,[NH3+]Cc1nnn[nH]1,NCc1nn[nH+][nH]1	NCc1nnn[nH]1	mol16042	NCc1nnn[nH]1
8.54	Datawarrior	0	-1	NCc1nnn[nH]1	NCc1nnn[n-]1	mol16042	NCc1nnn[nH]1
2.6199999	OCHEM	1	0	NCc1n[nH+]n[nH]1,NCc1[nH]nn[nH+]1,[NH3+]Cc1nnn[nH]1,NCc1nn[nH+][nH]1	NCc1nnn[nH]1	mol16042	NCc1nnn[nH]1
2.61999988555908	QSARToolbox	1	0	NCc1n[nH+]n[nH]1,NCc1[nH]nn[nH+]1,[NH3+]Cc1nnn[nH]1,NCc1nn[nH+][nH]1	NCc1nnn[nH]1	mol16042	NCc1nnn[nH]1
5.19	Datawarrior	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
5.1900001	OCHEM	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
5.19000005722046	QSARToolbox	1	0	Nc1cccn[nH+]1,Nc1ccc[nH+]n1,[NH3+]c1cccnn1	Nc1cccnn1	mol4016	Nc1cccnn1
4.23	Datawarrior	1	0	Cn1[nH+]ccc1N,Cn1nccc1[NH3+]	Cn1nccc1N	mol16043	Cn1nccc1N
4.23000001907349	QSARToolbox	1	0	Cn1[nH+]ccc1N,Cn1nccc1[NH3+]	Cn1nccc1N	mol16043	Cn1nccc1N
5.52	Datawarrior	1	0	Cn1cc([NH3+])cn1,Cn1cc(N)c[nH+]1	Cn1cc(N)cn1	mol16044	Cn1cc(N)cn1
5.51999998092651	QSARToolbox	1	0	Cn1cc([NH3+])cn1,Cn1cc(N)c[nH+]1	Cn1cc(N)cn1	mol16044	Cn1cc(N)cn1
3.81	Datawarrior	1	0	Cn1ccc([NH3+])n1,Cn1ccc(N)[nH+]1	Cn1ccc(N)n1	mol16045	Cn1ccc(N)n1
3.8099999	OCHEM	1	0	Cn1ccc([NH3+])n1,Cn1ccc(N)[nH+]1	Cn1ccc(N)n1	mol16045	Cn1ccc(N)n1
3.80999994277954	QSARToolbox	1	0	Cn1ccc([NH3+])n1,Cn1ccc(N)[nH+]1	Cn1ccc(N)n1	mol16045	Cn1ccc(N)n1
2.39	Datawarrior	1	0	CCn1c[nH+]cn1,CCn1cnc[nH+]1	CCn1cncn1	mol16046	CCn1cncn1
2.3900001	OCHEM	1	0	CCn1c[nH+]cn1,CCn1cnc[nH+]1	CCn1cncn1	mol16046	CCn1cncn1
2.39000010490417	QSARToolbox	1	0	CCn1c[nH+]cn1,CCn1cnc[nH+]1	CCn1cncn1	mol16046	CCn1cncn1
4.8	Datawarrior	1	0	Nc1[nH]cc(O)[nH+]1,[NH3+]c1nc(O)c[nH]1	[NH3+]c1nc([O-])c[nH]1,Nc1nc(O)c[nH]1	mol16047	Nc1nc(O)c[nH]1
4.8000002	OCHEM	1	0	Nc1[nH]cc(O)[nH+]1,[NH3+]c1nc(O)c[nH]1	[NH3+]c1nc([O-])c[nH]1,Nc1nc(O)c[nH]1	mol16047	Nc1nc(O)c[nH]1
9.43	Datawarrior	0	-1	Cc1nc(O)n[nH]1	Cc1nc([O-])n[nH]1,Cc1nc(O)n[n-]1	mol16048	Cc1nc(O)n[nH]1
9.4300003	OCHEM	0	-1	Cc1nc(O)n[nH]1	Cc1nc([O-])n[nH]1,Cc1nc(O)n[n-]1	mol16048	Cc1nc(O)n[nH]1
9.61	AttenGpKa training set	0	-1	Cc1nc(O)n[nH]1	Cc1nc([O-])n[nH]1,Cc1nc(O)n[n-]1	mol16048	Cc1nc(O)n[nH]1
5.24	Manchester	1	0	O=C1O[C@@H](Cn2ccn[nH+]2)CN1c1ccc(-n2ccnc2)c(F)c1,O=C1O[C@@H](Cn2cc[nH+]n2)CN1c1ccc(-n2ccnc2)c(F)c1,O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2cc[nH+]c2)c(F)c1	O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2ccnc2)c(F)c1	mol2605	O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2ccnc2)c(F)c1
2.91	Manchester	1	0	CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)[O-])cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21	CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)[O-])cn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)[O-])cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21	mol2606	CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C(=O)O)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
5.43	Manchester	1	0	Cc1cn(C[C@H]2CN(c3ccc(-n4ccnc4)c(F)c3)C(=O)O2)[nH+]n1,Cc1cn(C[C@H]2CN(c3ccc(-n4ccnc4)c(F)c3)C(=O)O2)n[nH+]1,Cc1cn(C[C@H]2CN(c3ccc(-n4cc[nH+]c4)c(F)c3)C(=O)O2)nn1	Cc1cn(C[C@H]2CN(c3ccc(-n4ccnc4)c(F)c3)C(=O)O2)nn1	mol2607	Cc1cn(C[C@H]2CN(c3ccc(-n4ccnc4)c(F)c3)C(=O)O2)nn1
9.47	Manchester	0	-1	CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21	CC(C)Cn1c(=O)[n-]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21	mol2608	CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
3.06	Manchester	2	1	CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3n[nH+]cn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+][nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+]ncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+]ncn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3n[nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21	CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3n[nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3[nH+]ncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c21,CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc21	mol2608	CC(C)Cn1c(=O)[nH]c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
3.5	Manchester	1	0	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(Br)c4)c(F)c3)C(=O)O2)n[nH+]1,Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(Br)c4)c(F)c3)C(=O)O2)[nH+]n1,Cc1cn(C[C@H]2CN(c3ccc(-n4c[nH+]c(Br)c4)c(F)c3)C(=O)O2)nn1	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(Br)c4)c(F)c3)C(=O)O2)nn1	mol2609	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(Br)c4)c(F)c3)C(=O)O2)nn1
3.15	Manchester	1	0	Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12,Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12	Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2610	Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
6.2	Manchester	1	0	COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol2611	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
8.87	Manchester	0	-1	COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol2611	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
5.0	Manchester	0	-1	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	Cn1cc(-c2nnn[n-]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2612	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
2.97	Manchester	1	0	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2[nH]nn[nH+]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(-c2n[nH+]n[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12,Cn1cc(-c2nn[nH+][nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2612	Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
4.73	Manchester	1	0	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)n[nH+]1,Cc1cn(C[C@H]2CN(c3ccc(-n4c[nH+]c(CO)c4)c(F)c3)C(=O)O2)nn1,Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)[nH+]n1	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)nn1	mol2613	Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)nn1
5.92	Manchester	1	0	Cc1cn(-c2ccc(N3C[C@H](Cn4cc(C)[nH+]n4)OC3=O)cc2F)cn1,Cc1cn(C[C@H]2CN(c3ccc(-n4c[nH+]c(C)c4)c(F)c3)C(=O)O2)nn1,Cc1cn(-c2ccc(N3C[C@H](Cn4cc(C)n[nH+]4)OC3=O)cc2F)cn1	Cc1cn(-c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)cn1	mol2614	Cc1cn(-c2ccc(N3CC(Cn4cc(C)nn4)OC3=O)cc2F)cn1
5.48	Manchester	1	0	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	mol2615	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21
2.94	Manchester	2	1	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CC[NH+]=C21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21	mol2615	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)N(CC1CC1)C(=O)N1CCN=C21
6.36	Manchester	1	0	CCNC1=[NH+]c2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1,CCNC1=Nc2ccccc2C(c2ccccc2)=[NH+][C@H]1c1cccs1	CCNC1=Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1	mol2616	CCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
3.16	Manchester	2	1	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+][nH+]c21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+]nc21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21,Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+]nc21,Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21,Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21	Cn1cc(C#N)cc1-c1c2c([nH+]n1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1c[nH+]nc21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cn[nH+]c21,Cn1cc(C#N)cc1-c1c2c(nn1Cc1cc[nH+]c3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21	mol2617	Cn1cc(C#N)cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n1cnnc21
4.67	Manchester	0	-1	Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12,Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2618	Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
3.1	Manchester	1	0	Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12	Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2[nH+]n1Cc1ccnc2ccc(Cl)cc12,Cn1cc(C(=O)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cc[nH+]c2ccc(Cl)cc12,Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12	mol2618	Cn1cc(C(=O)O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
5.82	Manchester	1	0	OCCNC1=Nc2ccccc2C(c2ccccc2)=[NH+][C@H]1c1cccs1,OCCNC1=[NH+]c2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1	OCCNC1=Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1	mol2619	OCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1
5.21	Manchester	1	0	CNC1=Nc2[nH+]cccc2C(c2ccccc2)=N[C@H]1c1cccs1,CNC1=[NH+]c2ncccc2C(c2ccccc2)=N[C@H]1c1cccs1,CNC1=Nc2ncccc2C(c2ccccc2)=[NH+][C@H]1c1cccs1	CNC1=Nc2ncccc2C(c2ccccc2)=N[C@H]1c1cccs1	mol2620	CNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1
5.46	Manchester	1	0	C[C@@H]1CN=C2c3c(nn(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1C[NH+]=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1CN=C2c3c([nH+]n(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21	C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21	mol2621	C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21
2.84	Manchester	2	1	C[C@@H]1C[NH+]=C2c3c(nn(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1CN=C2c3c([nH+]n(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1C[NH+]=C2c3c([nH+]n(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21	C[C@@H]1CN=C2c3c(nn(Cc4cc[nH+]c5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1C[NH+]=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21,C[C@@H]1CN=C2c3c([nH+]n(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21	mol2621	C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21
3.82	Manchester	0	-1	Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl	Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[n-]4)cc(Cl)n3)CC2)c(Cl)c1Cl,Cc1[n-]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl	mol2622	Cc1[nH]c(C(=O)NC2CCN(c3cc(-c4nnn[nH]4)cc(Cl)n3)CC2)c(Cl)c1Cl
8.92	Manchester	1	0	NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCC[NH2+]C1	NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1	mol2623	NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1
5.1	Manchester	1	0	FCCNC1=[NH+]c2ncccc2C(c2ccccc2)=N[C@@H]1c1cccs1,FCCNC1=Nc2[nH+]cccc2C(c2ccccc2)=N[C@@H]1c1cccs1,FCCNC1=Nc2ncccc2C(c2ccccc2)=[NH+][C@@H]1c1cccs1	FCCNC1=Nc2ncccc2C(c2ccccc2)=N[C@@H]1c1cccs1	mol2624	FCCNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1
6.5	Manchester	1	0	NC1=Nc2ccccc2C(c2ccc(F)cc2)=[NH+][C@@H]1c1ccccc1,NC1=[NH+]c2ccccc2C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1	NC1=Nc2ccccc2C(c2ccc(F)cc2)=N[C@@H]1c1ccccc1	mol2625	NC1=Nc2ccccc2C(c2ccc(F)cc2)=NC1c1ccccc1
5.23	Manchester	1	0	OC1CN(C2=Nc3[nH+]cccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1,OC1CN(C2=Nc3ncccc3C(c3ccccc3)=[NH+][C@@H]2c2cccs2)C1,OC1CN(C2=[NH+]c3ncccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1	OC1CN(C2=Nc3ncccc3C(c3ccccc3)=N[C@@H]2c2cccs2)C1	mol2626	OC1CN(C2=Nc3ncccc3C(c3ccccc3)=NC2c2cccs2)C1
5.11	Manchester	1	0	c1csc(C2=[NH+][C@H](c3cccs3)C(NC3CC3)=Nc3ncccc32)c1,c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=Nc3[nH+]cccc32)c1,c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=[NH+]c3ncccc32)c1	c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=Nc3ncccc32)c1	mol2627	c1csc(C2=NC(c3cccs3)C(NC3CC3)=Nc3ncccc32)c1
4.99	Manchester	1	0	C#CCNC1=Nc2ncccc2C(c2cccs2)=[NH+][C@H]1c1cccs1,C#CCNC1=Nc2[nH+]cccc2C(c2cccs2)=N[C@H]1c1cccs1,C#CCNC1=[NH+]c2ncccc2C(c2cccs2)=N[C@H]1c1cccs1	C#CCNC1=Nc2ncccc2C(c2cccs2)=N[C@H]1c1cccs1	mol2628	C#CCNC1=Nc2ncccc2C(c2cccs2)=NC1c1cccs1
5.16	Manchester	1	0	CNC1=Nc2[nH+]cccc2C(c2ccco2)=N[C@H]1c1cccs1,CNC1=[NH+]c2ncccc2C(c2ccco2)=N[C@H]1c1cccs1,CNC1=Nc2ncccc2C(c2ccco2)=[NH+][C@H]1c1cccs1	CNC1=Nc2ncccc2C(c2ccco2)=N[C@H]1c1cccs1	mol2629	CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cccs1
5.22	Manchester	1	0	CNC1=Nc2ncccc2C(c2ccc(F)cc2)=[NH+][C@H]1c1cccs1,CNC1=Nc2[nH+]cccc2C(c2ccc(F)cc2)=N[C@H]1c1cccs1,CNC1=[NH+]c2ncccc2C(c2ccc(F)cc2)=N[C@H]1c1cccs1	CNC1=Nc2ncccc2C(c2ccc(F)cc2)=N[C@H]1c1cccs1	mol2630	CNC1=Nc2ncccc2C(c2ccc(F)cc2)=NC1c1cccs1
5.83	Manchester	1	0	O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](C[NH+]4CCOCC4)C3)nc2)c(F)c1,O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)[nH+]c2)c(F)c1,O=C1O[C@@H](Cn2ccn[nH+]2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1,O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=[NH+]O[C@H](CN4CCOCC4)C3)nc2)c(F)c1,O=C1O[C@@H](Cn2cc[nH+]n2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1	O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1	mol2631	O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C3=NO[C@H](CN4CCOCC4)C3)nc2)c(F)c1
5.81	Manchester	1	0	CNC1=[NH+]c2nc(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1,CNC1=Nc2nc(C)ccc2C(c2cccs2)=[NH+][C@@H]1c1cccs1,CNC1=Nc2[nH+]c(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1	CNC1=Nc2nc(C)ccc2C(c2cccs2)=N[C@@H]1c1cccs1	mol2632	CNC1=Nc2nc(C)ccc2C(c2cccs2)=NC1c1cccs1
2.0	Manchester	2	1	COC(=O)c1c[nH+]c([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1	COC(=O)c1c[nH+]c(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1,COC(=O)c1cnc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1	mol2633	COC(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1
3.7	Manchester	0	-1	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2[nH+]cc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[n-]c(C)c(Cl)c1Cl	mol2634	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
3.6	Baltruschat ChEMBL	0	-1	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2[nH+]cc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[n-]c(C)c(Cl)c1Cl	mol2634	CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
3.0	Manchester	0	-1	Cc1[nH]c(C(=O)NC2CC[NH+](c3nc(C#N)c(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[nH]c(C(=O)NC2CCN(c3[nH+]c(C#N)c(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)O)s3)CC2)c(Cl)c1Cl	Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[n-]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)O)s3)CC2)c(Cl)c1Cl	mol2635	Cc1[nH]c(C(=O)NC2CCN(c3nc(C#N)c(C(=O)O)s3)CC2)c(Cl)c1Cl
10.36	Manchester	1	0	COc1ccc2nccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1	COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1	mol2636	COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
4.31	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2[nH+]1	COc1ccc2nccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1	mol2636	COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
8.14	Manchester	1	0	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	mol2637	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1
4.54	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	mol2637	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1
8.34	Manchester	1	0	COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2[nH+]cc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	mol2638	COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
5.83	Manchester	2	1	COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2[nH+]cc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2[nH+]cc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2[nH+]1,COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2[nH+]cc(F)c(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1	COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ncc(F)c(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2[nH+]cc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	mol2638	COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
8.12	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1	mol2639	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
3.56	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1	mol2639	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
7.15	Manchester	1	0	COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2[nH+]1	COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1	mol2640	COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
2.73	Manchester	2	1	COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CO3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CO3)c2n1	COc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CO3)c2n1,COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2[nH+]1	mol2640	COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
8.07	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1	mol2641	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1
3.69	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)CN3C)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)CN3C)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H]([NH+](C)Cc4ccc5c(c4)OCCO5)C[NH+]3C)c2n1	mol2641	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1
7.2	Manchester	1	0	CCOC(=O)c1cc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1,CCOC(=O)c1cc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)cc[nH+]1	CCOC(=O)c1cc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1	mol2642	CCOC(=O)c1cc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1
7.3	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2643	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.4	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	mol2643	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
7.6	Manchester	1	0	COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2644	COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.0	Manchester	2	1	COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	mol2644	COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
6.5	Manchester	1	0	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2645	COc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
4.0	Manchester	2	1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2645	COc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
6.5	Manchester	1	0	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2646	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
3.9	Manchester	2	1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2646	COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
6.5	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2647	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
4.0	Manchester	2	1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)C(=O)N3)c2n1	mol2647	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)C(=O)N3)c2n1
7.7	Manchester	1	0	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2648	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.8	Manchester	2	1	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	mol2648	N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
7.5	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2c1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2c1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2c1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2c1	mol2649	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2c1
4.7	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2c1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2c1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2c1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2c1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2c1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2c1	mol2649	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2c1
8.3	Manchester	1	0	COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	mol2650	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
5.5	Manchester	2	1	COc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	mol2650	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
7.5	Manchester	1	0	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2651	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.3	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	mol2651	COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
7.8	Manchester	1	0	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2652	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.9	Manchester	2	1	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	mol2652	N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
8.1	Manchester	1	0	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2[nH+]1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1	mol2653	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1
3.7	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)C[NH2+]3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)C[NH2+]3)c2n1	mol2653	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1
7.6	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	mol2654	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
4.4	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1	mol2654	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
8.2	Manchester	1	0	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1	mol2655	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
4.4	Manchester	3	2	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2[nH+]1	COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(c4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2[nH+]1	mol2655	COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1
9.0	Manchester	1	0	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	mol2656	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.06	Manchester	2	1	COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	mol2656	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
9.08	Manchester	1	0	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2657	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.94	Manchester	2	1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2657	COc1ccc2ncc(F)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
9.59	Manchester	1	0	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2658	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
4.79	Manchester	2	1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1	mol2658	COc1ccc2ncc(F)c(CC[C@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
9.3	Manchester	1	0	COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2659	COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.0	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2659	COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
9.1	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1	mol2660	COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.4	Manchester	2	1	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC/C(=[NH+]/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=[NH+]/Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=[NH+]/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=[NH+]/Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=[NH+]/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1	mol2660	COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
9.5	Manchester	0	-1	COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1	mol2661	COc1ccc2nccc(CC[C@H]3CCC(NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.0	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1	COc1ccc2[nH+]ccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	mol2661	COc1ccc2nccc(CC[C@H]3CCC(NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
9.3	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2662	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.3	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2662	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
8.3	Manchester	1	0	COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	mol2663	COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
5.2	Manchester	2	1	COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,COc1ccc2[nH+]cc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	mol2663	COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
9.3	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CS5)CN3)c2n1	mol2664	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1
5.4	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1	mol2664	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1
9.8	Manchester	0	-1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1	mol2665	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.6	Manchester	2	1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1	mol2665	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
9.6	Manchester	1	0	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2666	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.3	Manchester	2	1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1	mol2666	N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
9.5	Manchester	1	0	COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1	mol2667	COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
5.1	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2[nH+]1,COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1	COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	mol2667	COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
8.9	Manchester	1	0	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1	mol2668	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
5.2	Manchester	2	1	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	mol2668	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
9.7	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1	mol2669	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
5.2	Manchester	2	1	COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2[nH+]1	mol2669	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1
10.0	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3C(=O)OC(C)(C)C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	mol2670	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1
6.8	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	mol2670	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1
8.8	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1	mol2671	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
5.4	Manchester	2	1	COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1	mol2671	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
9.4	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1	mol2672	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.2	Manchester	2	1	COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1	mol2672	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
9.3	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CS5)CN3)c2n1	mol2673	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1
5.3	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CS5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)C[NH2+]3)c2n1	mol2673	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3)c2n1
8.2	Manchester	1	0	N#Cc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	mol2674	N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
5.2	Manchester	2	1	N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	mol2674	N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
8.27	OCHEM	1	0	N#Cc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1	mol2674	N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
8.2	Manchester	1	0	O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1	O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2675	O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
5.1	Manchester	2	1	O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(c[nH+]2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1c[nH+]c2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1	O=c1cnc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1	mol2675	O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
8.4	Manchester	1	0	O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)[nH+]c2N1	O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1	mol2676	O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1
5.3	Manchester	2	1	O=C1COc2ccc(C[NH2+]C3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)[nH+]c2N1,O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)[nH+]c2N1,O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)[nH+]c2N1,O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)nc2N1	O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)[nH+]c2N1	mol2676	O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1
8.3	Manchester	1	0	O=c1ccc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1	O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2677	O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
5.3	Manchester	2	1	O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(c[nH+]2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1	O=c1ccc2ccc(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1	mol2677	O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
8.4	Manchester	1	0	O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)[nH+]c2N1	O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1	mol2678	O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1
5.5	Manchester	2	1	O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)[nH+]c2N1,O=C1COc2ccc(C[NH2+]C3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)[nH+]c2N1	O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1,O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)[nH+]c2N1	mol2678	O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1
8.1	Manchester	1	0	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2679	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
5.1	Manchester	2	1	O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1c[nH+]c2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1c[nH+]c2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(c[nH+]2)OCCO3)CC1	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)ccc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2679	O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
9.1	Manchester	0	-1	O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1	O=C1[CH-]Oc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2[N-]1	mol2680	O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1
5.4	Manchester	2	1	O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)c[nH+]c5ccc(F)cc45)NC3)nc2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)[NH2+]C3)[nH+]c2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)c[nH+]c5ccc(F)cc45)[NH2+]C3)nc2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)c[nH+]c5ccc(F)cc45)NC3)[nH+]c2N1,O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)[nH+]c2N1,O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)[NH2+]C3)nc2N1	O=C1COc2ccc(C[NH2+][C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)[nH+]c2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)[NH2+]C3)nc2N1,O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)c[nH+]c5ccc(F)cc45)NC3)nc2N1	mol2680	O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1
8.7	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1	mol2681	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1
5.2	Manchester	1	0	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2[nH+]1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1	mol2681	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1
8.7	Manchester	-1	-2	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)[CH-]O5)CN3CC(=O)O)c2n1	mol2682	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1
5.2	Manchester	1	0	COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2[nH+]1	mol2682	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1
9.1	Manchester	0	-1	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1	mol2683	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.5	Manchester	2	1	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1	mol2683	N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
6.7	Manchester	1	0	COCC(=O)N1C[C@@H](NCc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)c[nH+]c2ccc(OC)nc12,COCC(=O)N1C[C@@H](NCc2ccc3c([nH+]2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)nc12,COCC(=O)N1C[C@@H]([NH2+]Cc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)nc12,COCC(=O)N1C[C@@H](NCc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)[nH+]c12	COCC(=O)N1C[C@@H](NCc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)nc12	mol2684	COCC(=O)N1C[C@@H](NCc2ccc3c(n2)NC(=O)CO3)CC[C@@H]1CCc1c(Cl)cnc2ccc(OC)nc12
6.5	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1	mol2685	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1
9.1	Manchester	0	-1	N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1	N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3)c2n1	mol2686	N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
5.4	Manchester	2	1	N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2[nH+]1,N#Cc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1	N#Cc1ccc2[nH+]cc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2[nH+]1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH2+]3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1,N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)CN3)c2n1	mol2686	N#Cc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
8.5	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1	mol2687	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1
5.3	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2[nH+]1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1	mol2687	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1
8.4	Manchester	1	0	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1	mol2688	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
5.6	Manchester	2	1	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2[nH+]1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(c[nH+]4)OCCO5)CC3)c2n1	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2[nH+]1,COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1,COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1	mol2688	COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
8.2	Manchester	1	0	O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1c[nH+]c2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1	O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1	mol2689	O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
5.3	Manchester	2	1	O=c1c[nH+]c2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(c[nH+]2)OCCO3)CC1,O=c1c[nH+]c2cc(F)c(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1	O=c1cnc2cc(F)c(F)cc2n1CC[NH+]1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CCN1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1,O=c1c[nH+]c2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(c[nH+]2)OCCO3)CC1	mol2689	O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
6.07	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F	mol682	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
6.07000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F	mol682	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
6.38	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	O=[N+]([O-])c1ccc([O-])cc1C(F)(F)F	mol682	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
9.53	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(CS)cc1	[O-]c1ccc(CS)cc1,Oc1ccc(C[S-])cc1	mol21694	Oc1ccc(CS)cc1
9.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.64000034332275	QSARToolbox	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.10000038146973	QSARToolbox	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.52	AttenGpKa training set	0	-1	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=C1OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol21695	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1	[O-]c1ccc(C(c2ccc(O)cc2)c2ccccc2CO)cc1	mol21696	OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
10.25	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCCCCCc1ccc(O)cc1	CCCCCCCCCc1ccc([O-])cc1	mol21697	CCCCCCCCCc1ccc(O)cc1
10.3000001907349	QSARToolbox	0	-1	CCCCCCCCCc1ccc(O)cc1	CCCCCCCCCc1ccc([O-])cc1	mol21697	CCCCCCCCCc1ccc(O)cc1
11.06	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)C[C@@H](C)C[C@@H](C)c1ccc(O)cc1	CC(C)C[C@@H](C)C[C@@H](C)c1ccc([O-])cc1	mol21698	CC(C)CC(C)CC(C)c1ccc(O)cc1
9.33	Organic Oxygen Acids and Nitrogen Bases	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
9.0	OCHEM	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
9.32999992370606	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
8.39999961853027	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
8.4	AttenGpKa training set	0	-1	CS(=O)(=O)c1cccc(O)c1	CS(=O)(=O)c1cccc([O-])c1	mol21699	CS(=O)(=O)c1cccc(O)c1
7.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1)c1ccccc1O	O=C(Nc1ccccc1)c1ccccc1[O-]	mol719	O=C(Nc1ccccc1)c1ccccc1O
7.40000009536743	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1ccccc1O	O=C(Nc1ccccc1)c1ccccc1[O-]	mol719	O=C(Nc1ccccc1)c1ccccc1O
4.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1[O-]	mol21700	O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O
7.31	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1Cl)c1ccccc1O	O=C(Nc1ccccc1Cl)c1ccccc1[O-]	mol21701	O=C(Nc1ccccc1Cl)c1ccccc1O
3.03	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1[O-]	mol21702	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O
3.02999997138977	QSARToolbox	0	-1	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1[O-]	mol21702	O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1O
7.31	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Br)cc1)c1ccccc1O	O=C(Nc1ccc(Br)cc1)c1ccccc1[O-]	mol21703	O=C(Nc1ccc(Br)cc1)c1ccccc1O
7.30999994277954	QSARToolbox	0	-1	O=C(Nc1ccc(Br)cc1)c1ccccc1O	O=C(Nc1ccc(Br)cc1)c1ccccc1[O-]	mol21703	O=C(Nc1ccc(Br)cc1)c1ccccc1O
6.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1[O-]	mol21704	O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O
7.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1)c1ccccc1O	O=C(Nc1ccc(Cl)cc1)c1ccccc1[O-]	mol21705	O=C(Nc1ccc(Cl)cc1)c1ccccc1O
7.30000019073486	QSARToolbox	0	-1	O=C(Nc1ccc(Cl)cc1)c1ccccc1O	O=C(Nc1ccc(Cl)cc1)c1ccccc1[O-]	mol21705	O=C(Nc1ccc(Cl)cc1)c1ccccc1O
4.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccccc1)c1cc(Cl)cc(Cl)c1[O-]	mol21706	O=C(Nc1ccccc1)c1cc(Cl)cc(Cl)c1O
6.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1)c1cc(Cl)ccc1O	O=C(Nc1ccccc1)c1cc(Cl)ccc1[O-]	mol21707	O=C(Nc1ccccc1)c1cc(Cl)ccc1O
6.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccccc1NC(=O)c1cc(Cl)ccc1O	Cc1ccccc1NC(=O)c1cc(Cl)ccc1[O-]	mol21708	Cc1ccccc1NC(=O)c1cc(Cl)ccc1O
7.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1O	O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1[O-]	mol21709	O=C(Nc1ccc(Cl)cc1Cl)c1ccccc1O
6.91	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1O	O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1[O-]	mol21710	O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1O
6.74	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1O	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1[O-]	mol21711	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1O
7.52	Organic Oxygen Acids and Nitrogen Bases	0	-1	CNC(=O)c1ccc(Br)c(C)c1O	CNC(=O)c1ccc(Br)c(C)c1[O-]	mol21712	CNC(=O)c1ccc(Br)c(C)c1O
4.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1[O-]	mol21713	O=C(Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1O
4.11	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1O	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1[O-]	mol21714	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Br)cc(Br)c1O
7.43	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1NC(=O)c1ccccc1O	Cc1cc(Cl)ccc1NC(=O)c1ccccc1[O-]	mol21715	Cc1cc(Cl)ccc1NC(=O)c1ccccc1O
7.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Br)ccc1NC(=O)c1cc(F)ccc1O	Cc1cc(Br)ccc1NC(=O)c1cc(F)ccc1[O-]	mol21716	Cc1cc(Br)ccc1NC(=O)c1cc(F)ccc1O
7.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1NC(=O)c1cc(F)ccc1O	Cc1cc(Cl)ccc1NC(=O)c1cc(F)ccc1[O-]	mol21717	Cc1cc(Cl)ccc1NC(=O)c1cc(F)ccc1O
4.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(F)cc1F)c1cc(Br)cc(Br)c1O	O=C(Nc1ccc(F)cc1F)c1cc(Br)cc(Br)c1[O-]	mol21718	O=C(Nc1ccc(F)cc1F)c1cc(Br)cc(Br)c1O
4.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1[O-]	mol21719	O=C(Nc1ccc(F)cc1F)c1cc(Cl)cc(Cl)c1O
4.11	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1[O-]	mol21720	O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O
4.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)cc(Cl)c1O	Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)cc(Cl)c1[O-]	mol21721	Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)cc(Cl)c1O
9.81	Organic Oxygen Acids and Nitrogen Bases	0	-1	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,Nc1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	mol21722	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
4.64	AttenGpKa training set	1	0	Nc1ccc(O)c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1,Nc1ccc([O-])c(-c2[nH+]c3cc(Cl)ccc3o2)c1,[NH3+]c1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1	mol21722	Nc1ccc(O)c(-c2nc3cc(Cl)ccc3o2)c1
5.22	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.4	OCHEM	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.7	Baltruschat ChEMBL	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.21999979019165	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.30000019073486	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
5.335	AttenGpKa training set	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cl	mol437	Oc1c(Cl)cc(Cl)c(Cl)c1Cl
4.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol21723	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.61999988555908	QSARToolbox	0	-1	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol21723	CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.37	OCHEM	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.94	OCHEM	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.72	OCHEM	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.0	Baltruschat ChEMBL	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.92000007629395	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
6.90000009536743	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.32999992370606	QSARToolbox	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
7.035	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)cc1Cl	[O-]c1cc(Cl)c(Cl)cc1Cl	mol1810	Oc1cc(Cl)c(Cl)cc1Cl
9.88	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
9.885	OCHEM	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
9.88000011444092	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
10.6199998855591	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
10.2399997711182	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
9.89000034332275	QSARToolbox	0	-1	CC=Cc1ccc(O)c(OC)c1	CC=Cc1ccc([O-])c(OC)c1	mol21724	CC=Cc1ccc(O)c(OC)c1
7.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	Nc1cc([N+](=O)[O-])ccc1[O-]	mol17651	Nc1cc([N+](=O)[O-])ccc1O
3.1	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1O	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	mol17651	Nc1cc([N+](=O)[O-])ccc1O
6.7	Baltruschat ChEMBL	0	-1	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	Nc1cc([N+](=O)[O-])ccc1[O-]	mol17651	Nc1cc([N+](=O)[O-])ccc1O
2.62	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])ccc1O	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	mol17651	Nc1cc([N+](=O)[O-])ccc1O
7.07	AttenGpKa training set	0	-1	[NH3+]c1cc([N+](=O)[O-])ccc1[O-],Nc1cc([N+](=O)[O-])ccc1O	Nc1cc([N+](=O)[O-])ccc1[O-]	mol17651	Nc1cc([N+](=O)[O-])ccc1O
6.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.08	OCHEM	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.80000019073486	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.0	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.5	QSARToolbox	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
6.135	AttenGpKa training set	0	-1	Oc1c(Br)cc(Br)cc1Br	[O-]c1c(Br)cc(Br)cc1Br	mol21725	Oc1c(Br)cc(Br)cc1Br
4.52	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.51999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.2	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C2CCCCC2)c([O-])c([N+](=O)[O-])c1	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
9.54	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1c(CC[NH3+])ccc(O)c1O	Cc1c(CC[NH3+])ccc([O-])c1O,Cc1c(CCN)ccc(O)c1O,Cc1c(CC[NH3+])ccc(O)c1[O-]	mol21726	Cc1c(CCN)ccc(O)c1O
4.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Br)c(Br)c(Br)c(Br)c1Br	[O-]c1c(Br)c(Br)c(Br)c(Br)c1Br	mol707	Oc1c(Br)c(Br)c(Br)c(Br)c1Br
4.4	OCHEM	0	-1	Oc1c(Br)c(Br)c(Br)c(Br)c1Br	[O-]c1c(Br)c(Br)c(Br)c(Br)c1Br	mol707	Oc1c(Br)c(Br)c(Br)c(Br)c1Br
4.56	AttenGpKa training set	0	-1	Oc1c(Br)c(Br)c(Br)c(Br)c1Br	[O-]c1c(Br)c(Br)c(Br)c(Br)c1Br	mol707	Oc1c(Br)c(Br)c(Br)c(Br)c1Br
5.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	mol438	Oc1c(Cl)c(Cl)cc(Cl)c1Cl
5.44000005722046	QSARToolbox	0	-1	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	mol438	Oc1c(Cl)c(Cl)cc(Cl)c1Cl
5.136666667	AttenGpKa training set	0	-1	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	mol438	Oc1c(Cl)c(Cl)cc(Cl)c1Cl
3.86	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
4.09	OCHEM	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
3.95	OCHEM	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
4.05	OCHEM	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
4.05999994277954	QSARToolbox	0	-1	N#Cc1cc(Br)c(O)c(Br)c1	N#Cc1cc(Br)c([O-])c(Br)c1	mol2332	N#Cc1cc(Br)c(O)c(Br)c1
7.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@@H](C)c1ccc(O)c([N+](=O)[O-])c1	CC[C@@H](C)c1ccc([O-])c([N+](=O)[O-])c1	mol21727	CCC(C)c1ccc(O)c([N+](=O)[O-])c1
6.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1Cl	[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl	mol436	Oc1cc(Cl)c(Cl)c(Cl)c1Cl
5.97	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1Cl	[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl	mol436	Oc1cc(Cl)c(Cl)c(Cl)c1Cl
8.74	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(O)c(Cl)c1	Cc1ccc([O-])c(Cl)c1	mol10134	Cc1ccc(O)c(Cl)c1
8.73999977111816	QSARToolbox	0	-1	Cc1ccc(O)c(Cl)c1	Cc1ccc([O-])c(Cl)c1	mol10134	Cc1ccc(O)c(Cl)c1
8.78	AttenGpKa training set	0	-1	Cc1ccc(O)c(Cl)c1	Cc1ccc([O-])c(Cl)c1	mol10134	Cc1ccc(O)c(Cl)c1
5.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(O[NH+]=Cc2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1	mol21728	O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
4.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
5.7	OCHEM	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
10.1	OCHEM	-1	-2	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
5.0	Baltruschat ChEMBL	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
6.6	Baltruschat ChEMBL	0	-1	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
10.1000003814697	QSARToolbox	-1	-2	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	[O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol2478	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
7.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
7.9	OCHEM	0	-1	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
9.3	Baltruschat ChEMBL	-1	-2	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1[O-]	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
11.5	QSARToolbox	-1	-2	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1[O-]	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
7.59999990463257	QSARToolbox	0	-1	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
9.08	AttenGpKa training set	-1	-2	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1O	[O-]c1ccc(Cl)cc1Cc1cc(Cl)ccc1[O-]	mol1424	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
3.96	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.5	OCHEM	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.15	OCHEM	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
3.96000003814697	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.07999992370606	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.02	AttenGpKa training set	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
10.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(O)c(C)c1C	Cc1ccc([O-])c(C)c1C	mol1812	Cc1ccc(O)c(C)c1C
5.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	mol1425	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
10.65	OCHEM	-1	-2	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1[O-]	mol1425	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
7.7	Baltruschat ChEMBL	-1	-2	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1[O-]	mol1425	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
5.59999990463257	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O	mol1425	Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O
6.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(Cl)c(Cl)c1Cl	[O-]c1ccc(Cl)c(Cl)c1Cl	mol21729	Oc1ccc(Cl)c(Cl)c1Cl
7.59000015258789	QSARToolbox	0	-1	Oc1ccc(Cl)c(Cl)c1Cl	[O-]c1ccc(Cl)c(Cl)c1Cl	mol21729	Oc1ccc(Cl)c(Cl)c1Cl
7.315	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1Cl	[O-]c1ccc(Cl)c(Cl)c1Cl	mol21729	Oc1ccc(Cl)c(Cl)c1Cl
8.07	Organic Oxygen Acids and Nitrogen Bases	0	-1	Oc1ccc(-c2ccccc2)cc1Cl	[O-]c1ccc(-c2ccccc2)cc1Cl	mol21730	Oc1ccc(-c2ccccc2)cc1Cl
3.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.01	OCHEM	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.16	OCHEM	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
3.135	OCHEM	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
5.80000019073486	QSARToolbox	0	-1	CCC[NH+](CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	mol19	CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
4.36	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)O)cc1OC	COc1ccc(C(=O)[O-])cc1OC	mol10894	COc1ccc(C(=O)O)cc1OC
4.3600001335144	QSARToolbox	0	-1	COc1ccc(C(=O)O)cc1OC	COc1ccc(C(=O)[O-])cc1OC	mol10894	COc1ccc(C(=O)O)cc1OC
4.405	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)cc1OC	COc1ccc(C(=O)[O-])cc1OC	mol10894	COc1ccc(C(=O)O)cc1OC
2.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol915	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol915	O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
4.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCc1ccc(C(=O)O)cc1	CCc1ccc(C(=O)[O-])cc1	mol5610	CCc1ccc(C(=O)O)cc1
4.34999990463257	QSARToolbox	0	-1	CCc1ccc(C(=O)O)cc1	CCc1ccc(C(=O)[O-])cc1	mol5610	CCc1ccc(C(=O)O)cc1
3.64	Organic Oxygen Acids and Nitrogen Bases	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
3.48000001907349	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
3.51999998092651	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
3.52	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1	CS(=O)(=O)c1ccc(C(=O)[O-])cc1	mol1102	CS(=O)(=O)c1ccc(C(=O)O)cc1
3.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)cc(F)c1	O=C([O-])c1cc(F)cc(F)c1	mol21731	O=C(O)c1cc(F)cc(F)c1
3.58999991416931	QSARToolbox	0	-1	O=C(O)c1cc(F)cc(F)c1	O=C([O-])c1cc(F)cc(F)c1	mol21731	O=C(O)c1cc(F)cc(F)c1
3.83	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(F)c(F)c1	O=C([O-])c1ccc(F)c(F)c1	mol21732	O=C(O)c1ccc(F)c(F)c1
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(F)c(F)c1	O=C([O-])c1ccc(F)c(F)c1	mol21732	O=C(O)c1ccc(F)c(F)c1
3.8	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)c(F)c1	O=C([O-])c1ccc(F)c(F)c1	mol21732	O=C(O)c1ccc(F)c(F)c1
3.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
2.12	OCHEM	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.6	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.9	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.4	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
2.98	Baltruschat ChEMBL	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
2.67000007629395	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
5.07000017166138	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.69999980926514	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.11999988555908	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.90000009536743	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.01000022888184	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.19000005722046	QSARToolbox	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.25	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.96	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
4.9	AttenGpKa training set	-2	-3	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol18310	O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
3.54	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)c(F)c(F)c1	O=C([O-])c1cc(F)c(F)c(F)c1	mol21733	O=C(O)c1cc(F)c(F)c(F)c1
3.53999996185303	QSARToolbox	0	-1	O=C(O)c1cc(F)c(F)c(F)c1	O=C([O-])c1cc(F)c(F)c(F)c1	mol21733	O=C(O)c1cc(F)c(F)c(F)c1
3.46	AttenGpKa training set	0	-1	O=C(O)c1cc(F)c(F)c(F)c1	O=C([O-])c1cc(F)c(F)c(F)c1	mol21733	O=C(O)c1cc(F)c(F)c(F)c1
3.52	Organic Oxygen Acids and Nitrogen Bases	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
3.64000010490417	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
3.52999997138977	QSARToolbox	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
3.585	AttenGpKa training set	0	-1	CS(=O)(=O)c1cccc(C(=O)O)c1	CS(=O)(=O)c1cccc(C(=O)[O-])c1	mol1095	CS(=O)(=O)c1cccc(C(=O)O)c1
4.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Nc1ccc(C(=O)O)cc1	CC(=O)Nc1ccc(C(=O)[O-])cc1	mol21734	CC(=O)Nc1ccc(C(=O)O)cc1
4.30000019073486	QSARToolbox	0	-1	CC(=O)Nc1ccc(C(=O)O)cc1	CC(=O)Nc1ccc(C(=O)[O-])cc1	mol21734	CC(=O)Nc1ccc(C(=O)O)cc1
3.72	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)O)cc1[N+](=O)[O-]	COc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol21735	COc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.75	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(C(F)(F)F)c1	O=C([O-])c1cccc(C(F)(F)F)c1	mol17832	O=C(O)c1cccc(C(F)(F)F)c1
3.79	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(C(F)(F)F)c1	O=C([O-])c1cccc(C(F)(F)F)c1	mol17832	O=C(O)c1cccc(C(F)(F)F)c1
3.78999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(C(F)(F)F)c1	O=C([O-])c1cccc(C(F)(F)F)c1	mol17832	O=C(O)c1cccc(C(F)(F)F)c1
1.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(Cl)ccc(Cl)c1Cl	O=C([O-])c1c(Cl)ccc(Cl)c1Cl	mol2263	O=C(O)c1c(Cl)ccc(Cl)c1Cl
5.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCOc1cc([NH3+])ccc1C(=O)[O-],CCOc1cc(N)ccc1C(=O)O	CCOc1cc(N)ccc1C(=O)[O-]	mol11049	CCOc1cc(N)ccc1C(=O)O
4.2	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
4.5	OCHEM	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
4.221	OCHEM	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
4.19999980926514	QSARToolbox	1	0	Cc1cccc([NH2+]c2ccccc2C(=O)O)c1C	Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1C,Cc1cccc(Nc2ccccc2C(=O)O)c1C	mol351	Cc1cccc(Nc2ccccc2C(=O)O)c1C
3.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
3.63	OCHEM	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
3.60999989509583	QSARToolbox	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
3.67	AttenGpKa training set	0	-1	CC(=O)Nc1ccccc1C(=O)O	CC(=O)Nc1ccccc1C(=O)[O-]	mol10985	CC(=O)Nc1ccccc1C(=O)O
0.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.654	OCHEM	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.649999976158142	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.653999984264374	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.475	AttenGpKa training set	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3.4	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+]c1cc(Cl)cc(C(=O)[O-])c1Cl,Nc1cc(Cl)cc(C(=O)O)c1Cl	Nc1cc(Cl)cc(C(=O)[O-])c1Cl	mol21736	Nc1cc(Cl)cc(C(=O)O)c1Cl
1.42	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.43	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.41999995708466	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.42999994754791	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2368	O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
1.97	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1c(Cl)ccc(Cl)c1C(=O)O	COc1c(Cl)ccc(Cl)c1C(=O)[O-]	mol2313	COc1c(Cl)ccc(Cl)c1C(=O)O
1.93	AttenGpKa training set	0	-1	COc1c(Cl)ccc(Cl)c1C(=O)O	COc1c(Cl)ccc(Cl)c1C(=O)[O-]	mol2313	COc1c(Cl)ccc(Cl)c1C(=O)O
2.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Cl	O=C([O-])c1cc([N+](=O)[O-])ccc1Cl	mol1025	O=C(O)c1cc([N+](=O)[O-])ccc1Cl
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Cl	O=C([O-])c1cc([N+](=O)[O-])ccc1Cl	mol1025	O=C(O)c1cc([N+](=O)[O-])ccc1Cl
2.2	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Cl	O=C([O-])c1cc([N+](=O)[O-])ccc1Cl	mol1025	O=C(O)c1cc([N+](=O)[O-])ccc1Cl
2.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1C(=O)Nc1ccccc1	O=C([O-])c1ccccc1C(=O)Nc1ccccc1	mol701	O=C(O)c1ccccc1C(=O)Nc1ccccc1
10.8999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)Nc1ccccc1	O=C([O-])c1ccccc1C(=O)[N-]c1ccccc1	mol701	O=C(O)c1ccccc1C(=O)Nc1ccccc1
11.1000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccccc1C(=O)Nc1ccccc1	O=C([O-])c1ccccc1C(=O)[N-]c1ccccc1	mol701	O=C(O)c1ccccc1C(=O)Nc1ccccc1
4.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	NC(=O)C[NH2+]c1ccccc1C(=O)[O-],NC(=O)CNc1ccccc1C(=O)O	NC(=O)CNc1ccccc1C(=O)[O-]	mol21737	NC(=O)CNc1ccccc1C(=O)O
2.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
2.26999998092651	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
2.27	AttenGpKa training set	0	-1	O=C(O)c1c(F)cccc1F	O=C([O-])c1c(F)cccc1F	mol21738	O=C(O)c1c(F)cccc1F
3.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)c(F)cc1F	O=C([O-])c1cc(F)c(F)cc1F	mol21739	O=C(O)c1cc(F)c(F)cc1F
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cc(F)c(F)cc1F	O=C([O-])c1cc(F)c(F)cc1F	mol21739	O=C(O)c1cc(F)c(F)cc1F
3.08	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)c(F)c(F)c1F	O=C([O-])c1cc(F)c(F)c(F)c1F	mol21740	O=C(O)c1cc(F)c(F)c(F)c1F
3.58	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.28999996185303	QSARToolbox	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
3.29	AttenGpKa training set	0	-1	O=C(O)c1ccc(F)cc1F	O=C([O-])c1ccc(F)cc1F	mol21741	O=C(O)c1ccc(F)cc1F
2.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(F)ccc(F)c1F	O=C([O-])c1c(F)ccc(F)c1F	mol21742	O=C(O)c1c(F)ccc(F)c1F
2.8199999332428	QSARToolbox	0	-1	O=C(O)c1c(F)ccc(F)c1F	O=C([O-])c1c(F)ccc(F)c1F	mol21742	O=C(O)c1c(F)ccc(F)c1F
3.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)ccc1F	O=C([O-])c1cc(F)ccc1F	mol21743	O=C(O)c1cc(F)ccc1F
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc(F)ccc1F	O=C([O-])c1cc(F)ccc1F	mol21743	O=C(O)c1cc(F)ccc1F
3.29	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc(F)c1F	O=C([O-])c1cccc(F)c1F	mol21744	O=C(O)c1cccc(F)c1F
3.28999996185303	QSARToolbox	0	-1	O=C(O)c1cccc(F)c1F	O=C([O-])c1cccc(F)c1F	mol21744	O=C(O)c1cccc(F)c1F
3.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(F)c(F)c1F	O=C([O-])c1ccc(F)c(F)c1F	mol21745	O=C(O)c1ccc(F)c(F)c1F
3.29999995231628	QSARToolbox	0	-1	O=C(O)c1ccc(F)c(F)c1F	O=C([O-])c1ccc(F)c(F)c1F	mol21745	O=C(O)c1ccc(F)c(F)c1F
1.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol2043	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
1.85000002384186	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol2043	O=C(O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
1.68	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(O)cc(O)cc1O	O=C([O-])c1c(O)cc(O)cc1O,O=C(O)c1c(O)cc([O-])cc1O,O=C(O)c1c([O-])cc(O)cc1O	mol21746	O=C(O)c1c(O)cc(O)cc1O
1.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol909	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
1.13999998569489	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol909	O=C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
1.62	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol2373	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
1.62000000476837	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol2373	O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
1.41	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(Br)cc(Br)cc1Br	O=C([O-])c1c(Br)cc(Br)cc1Br	mol1807	O=C(O)c1c(Br)cc(Br)cc1Br
2.41	AttenGpKa training set	0	-1	O=C(O)c1c(Br)cc(Br)cc1Br	O=C([O-])c1c(Br)cc(Br)cc1Br	mol1807	O=C(O)c1c(Br)cc(Br)cc1Br
1.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O	O=C([O-])c1c(Cl)ccc(Cl)c1C(=O)O	mol21747	O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O
3.46000003814697	QSARToolbox	-1	-2	O=C([O-])c1c(Cl)ccc(Cl)c1C(=O)O	O=C([O-])c1c(Cl)ccc(Cl)c1C(=O)[O-]	mol21747	O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O
2.97	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1c(C(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1798	Cc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
2.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1cc(F)ccc1O	O=C([O-])c1cc(F)ccc1O,O=C(O)c1cc(F)ccc1[O-]	mol21748	O=C(O)c1cc(F)ccc1O
4.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.1	OCHEM	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.42	OCHEM	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.6	OCHEM	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.57	OCHEM	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.2	Baltruschat ChEMBL	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.42000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.17000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4.41	AttenGpKa training set	0	-1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1	mol39	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
3.8	Organic Oxygen Acids and Nitrogen Bases	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
4.48999977111816	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.93	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
3.19	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1,Nc1ccc(C(=O)NCC(=O)O)cc1	Nc1ccc(C(=O)NCC(=O)[O-])cc1	mol21749	Nc1ccc(C(=O)NCC(=O)O)cc1
2.74	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol21750	CC1(C)SC2C(NC(=O)c3ccccc3)C(=O)N2C1C(=O)O
2.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-]	mol21751	COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
1.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
2.06	OCHEM	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
1.74	OCHEM	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
2.05999994277954	QSARToolbox	0	-1	CC(Cl)(Cl)C(=O)O	CC(Cl)(Cl)C(=O)[O-]	mol2312	CC(Cl)(Cl)C(=O)O
4.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	mol21752	C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O
4.98	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	mol21753	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
3.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl	O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl	mol439	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
3.70000004768372	QSARToolbox	0	-1	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl	O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl	mol439	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
2.79	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	mol21754	CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
2.84	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol21755	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
2.8299999	OCHEM	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol21755	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
3.065	AttenGpKa training set	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol21755	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
4.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.8000002	OCHEM	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.1	OCHEM	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.94999980926514	QSARToolbox	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.8	AttenGpKa training set	0	-1	O=C(O)CCCOc1ccc(Cl)cc1Cl	O=C([O-])CCCOc1ccc(Cl)cc1Cl	mol442	O=C(O)CCCOc1ccc(Cl)cc1Cl
4.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
4.95	OCHEM	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
4.9	OCHEM	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
4.8	Baltruschat ChEMBL	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
4.59999990463257	QSARToolbox	0	-1	CCCC(CCC)C(=O)O	CCCC(CCC)C(=O)[O-]	mol2581	CCCC(CCC)C(=O)O
3.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.924	OCHEM	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.84999990463257	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.92400002479553	QSARToolbox	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1	O=C([O-])Cc1ccc([N+](=O)[O-])cc1	mol1920	O=C(O)Cc1ccc([N+](=O)[O-])cc1
3.94	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)c1ccccc1	mol1134	O=C(O)C(c1ccccc1)c1ccccc1
3.94000005722046	QSARToolbox	0	-1	O=C(O)C(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)c1ccccc1	mol1134	O=C(O)C(c1ccccc1)c1ccccc1
3.92	AttenGpKa training set	0	-1	O=C(O)C(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)c1ccccc1	mol1134	O=C(O)C(c1ccccc1)c1ccccc1
4.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCI	O=C([O-])CCI	mol1930	O=C(O)CCI
4.08	OCHEM	0	-1	O=C(O)CCI	O=C([O-])CCI	mol1930	O=C(O)CCI
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCI	O=C([O-])CCI	mol1930	O=C(O)CCI
5.75	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C([O-])CCCc1ccc([NH+](CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	mol616	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
5.8	OCHEM	0	-1	O=C([O-])CCCc1ccc([NH+](CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	mol616	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
4.28	OCHEM	0	-1	O=C([O-])CCCc1ccc([NH+](CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	mol616	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
4.6	OCHEM	0	-1	O=C([O-])CCCc1ccc([NH+](CCCl)CCCl)cc1,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1	O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	mol616	O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
2.66	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	O=C(C=Cc1ccc(O)c([O-])c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,O=C(C=Cc1ccc([O-])c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	mol21756	O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
3.08	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.07999992370605	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.08999991416931	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.79999995231628	QSARToolbox	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.09	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1F	O=C([O-])COc1ccccc1F	mol759	O=C(O)COc1ccccc1F
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.08	OCHEM	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.07	Hunt	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.07999992370605	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.79999995231628	QSARToolbox	0	-1	O=C(O)COc1cccc(F)c1	O=C([O-])COc1cccc(F)c1	mol760	O=C(O)COc1cccc(F)c1
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(F)cc1	O=C([O-])COc1ccc(F)cc1	mol761	O=C(O)COc1ccc(F)cc1
3.56	OCHEM	0	-1	O=C(O)COc1ccc(F)cc1	O=C([O-])COc1ccc(F)cc1	mol761	O=C(O)COc1ccc(F)cc1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccc(F)cc1	O=C([O-])COc1ccc(F)cc1	mol761	O=C(O)COc1ccc(F)cc1
3.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
3.889	OCHEM	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
3.87445	OCHEM	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
3.79999995231628	QSARToolbox	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
3.7	AttenGpKa training set	0	-1	NC(=O)NCC(=O)O	NC(=O)NCC(=O)[O-]	mol748	NC(=O)NCC(=O)O
3.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
3.54999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
3.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
3.66	AttenGpKa training set	0	-1	O=C(O)[C@H](O)CO	O=C([O-])[C@H](O)CO	mol21757	O=C(O)C(O)CO
5.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCC[C@H]1NC(=O)CS1	O=C([O-])CCCCC[C@H]1NC(=O)CS1	mol21758	O=C(O)CCCCCC1NC(=O)CS1
3.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=CN(O)CC(=O)O	O=CN([O-])CC(=O)O,O=CN(O)CC(=O)[O-]	mol21759	O=CN(O)CC(=O)O
4.18	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc(I)cc1	O=C([O-])Cc1ccc(I)cc1	mol1260	O=C(O)Cc1ccc(I)cc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)Cc1ccc(I)cc1	O=C([O-])Cc1ccc(I)cc1	mol1260	O=C(O)Cc1ccc(I)cc1
4.17	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(I)cc1	O=C([O-])Cc1ccc(I)cc1	mol1260	O=C(O)Cc1ccc(I)cc1
3.21	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(OCC(=O)O)cc1	COc1ccc(OCC(=O)[O-])cc1	mol21760	COc1ccc(OCC(=O)O)cc1
2.31	OCHEM	0	-1	COc1ccc(OCC(=O)O)cc1	COc1ccc(OCC(=O)[O-])cc1	mol21760	COc1ccc(OCC(=O)O)cc1
3.21000003814697	QSARToolbox	0	-1	COc1ccc(OCC(=O)O)cc1	COc1ccc(OCC(=O)[O-])cc1	mol21760	COc1ccc(OCC(=O)O)cc1
3.16	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(I)cc1	O=C([O-])COc1ccc(I)cc1	mol21761	O=C(O)COc1ccc(I)cc1
3.16000008583069	QSARToolbox	0	-1	O=C(O)COc1ccc(I)cc1	O=C([O-])COc1ccc(I)cc1	mol21761	O=C(O)COc1ccc(I)cc1
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc(I)c1	O=C([O-])COc1cccc(I)c1	mol21762	O=C(O)COc1cccc(I)c1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1cccc(I)c1	O=C([O-])COc1cccc(I)c1	mol21762	O=C(O)COc1cccc(I)c1
3.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccccc1I	O=C([O-])COc1ccccc1I	mol21763	O=C(O)COc1ccccc1I
3.17000007629395	QSARToolbox	0	-1	O=C(O)COc1ccccc1I	O=C([O-])COc1ccccc1I	mol21763	O=C(O)COc1ccccc1I
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
3.10999989509583	QSARToolbox	0	-1	O=C(O)COc1ccc(Br)cc1	O=C([O-])COc1ccc(Br)cc1	mol21764	O=C(O)COc1ccc(Br)cc1
3.23	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccccc1OCC(=O)O	COc1ccccc1OCC(=O)[O-]	mol21765	COc1ccccc1OCC(=O)O
3.23000001907349	QSARToolbox	0	-1	COc1ccccc1OCC(=O)O	COc1ccccc1OCC(=O)[O-]	mol21765	COc1ccccc1OCC(=O)O
4.16	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1cccc(I)c1	O=C([O-])Cc1cccc(I)c1	mol1257	O=C(O)Cc1cccc(I)c1
4.15999984741211	QSARToolbox	0	-1	O=C(O)Cc1cccc(I)c1	O=C([O-])Cc1cccc(I)c1	mol1257	O=C(O)Cc1cccc(I)c1
4.19	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc(Br)cc1	O=C([O-])Cc1ccc(Br)cc1	mol1244	O=C(O)Cc1ccc(Br)cc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(Br)cc1	O=C([O-])Cc1ccc(Br)cc1	mol1244	O=C(O)Cc1ccc(Br)cc1
4.18	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(Br)cc1	O=C([O-])Cc1ccc(Br)cc1	mol1244	O=C(O)Cc1ccc(Br)cc1
3.03	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
3.02999997138977	QSARToolbox	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	N#Cc1cccc(OCC(=O)O)c1	N#Cc1cccc(OCC(=O)[O-])c1	mol21766	N#Cc1cccc(OCC(=O)O)c1
3.13	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.12	OCHEM	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.13000011444092	QSARToolbox	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.11999988555908	QSARToolbox	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.155	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1Br	O=C([O-])COc1ccccc1Br	mol21767	O=C(O)COc1ccccc1Br
3.14	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cccc(OCC(=O)O)c1	COc1cccc(OCC(=O)[O-])c1	mol21768	COc1cccc(OCC(=O)O)c1
3.14000010490417	QSARToolbox	0	-1	COc1cccc(OCC(=O)O)c1	COc1cccc(OCC(=O)[O-])c1	mol21768	COc1cccc(OCC(=O)O)c1
3.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1cccc2ccccc12	O=C([O-])COc1cccc2ccccc12	mol21769	O=C(O)COc1cccc2ccccc12
3.04	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cn1c(=O)sc2cccc(Cl)c21	O=C([O-])Cn1c(=O)sc2cccc(Cl)c21	mol474	O=C(O)Cn1c(=O)sc2cccc(Cl)c21
3.6	AttenGpKa training set	0	-1	O=C(O)Cn1c(=O)sc2cccc(Cl)c21	O=C([O-])Cn1c(=O)sc2cccc(Cl)c21	mol474	O=C(O)Cn1c(=O)sc2cccc(Cl)c21
4.37	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCc1ccc(CC(=O)O)cc1	CCc1ccc(CC(=O)[O-])cc1	mol2418	CCc1ccc(CC(=O)O)cc1
4.36999988555908	QSARToolbox	0	-1	CCc1ccc(CC(=O)O)cc1	CCc1ccc(CC(=O)[O-])cc1	mol2418	CCc1ccc(CC(=O)O)cc1
4.15	Organic Oxygen Acids and Nitrogen Bases	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.01	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.99	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.8	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.16	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.0	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.3	OCHEM	0	-1	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.2	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.5	OCHEM	0	-1	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.032	OCHEM	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.08	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.8	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.14	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.05000019073486	QSARToolbox	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
4.115	AttenGpKa training set	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol33	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
3.68	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.21	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1099999	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.09999990463257	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.21000003814697	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.1800000667572	QSARToolbox	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
3.454	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol21770	Cc1cc(Cl)ccc1OC(C)C(=O)O
4.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCOc1cccc2ccccc12	O=C([O-])CCOc1cccc2ccccc12	mol21771	O=C(O)CCOc1cccc2ccccc12
3.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C([O-])Cc1sc(-c2ccccc2)[nH+]c1-c1ccc(Cl)cc1,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1	O=C([O-])Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1	mol21772	O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1
4.04	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
4.03999996185303	QSARToolbox	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccccc1I	O=C([O-])Cc1ccccc1I	mol1253	O=C(O)Cc1ccccc1I
4.71	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCC[C@@H](CC)C(=O)O	CCC[C@@H](CC)C(=O)[O-]	mol21773	CCCC(CC)C(=O)O
4.71000003814697	QSARToolbox	0	-1	CCC[C@@H](CC)C(=O)O	CCC[C@@H](CC)C(=O)[O-]	mol21773	CCCC(CC)C(=O)O
4.29	Organic Oxygen Acids and Nitrogen Bases	0	-1	C=CCOc1ccc(CC(=O)O)cc1Cl	C=CCOc1ccc(CC(=O)[O-])cc1Cl	mol21774	C=CCOc1ccc(CC(=O)O)cc1Cl
4.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1	mol19257	CC(C(=O)O)c1cccc(Oc2ccccc2)c1
4.42	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C)c1ccc(CC(=O)O)cc1	CC(C)(C)c1ccc(CC(=O)[O-])cc1	mol2090	CC(C)(C)c1ccc(CC(=O)O)cc1
4.42000007629395	QSARToolbox	0	-1	CC(C)(C)c1ccc(CC(=O)O)cc1	CC(C)(C)c1ccc(CC(=O)[O-])cc1	mol2090	CC(C)(C)c1ccc(CC(=O)O)cc1
4.395	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(CC(=O)O)cc1	CC(C)(C)c1ccc(CC(=O)[O-])cc1	mol2090	CC(C)(C)c1ccc(CC(=O)O)cc1
4.7	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2C1=Cc1ccc([S@+](C)[O-])cc1	mol21775	CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1
3.91	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol365	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
4.3	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol365	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
4.0	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol365	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
4.05	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol365	CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
3.43	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)[O-]	mol21776	CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O
4.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,O=C([O-])Cc1cn(-c2ccccc2)[nH+]c1-c1ccc(Cl)cc1	O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	mol21777	O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
2.68	Organic Oxygen Acids and Nitrogen Bases	1	0	O=C(O)COc1[nH+]c(Cl)c(Cl)cc1Cl	O=C([O-])COc1[nH+]c(Cl)c(Cl)cc1Cl,O=C(O)COc1nc(Cl)c(Cl)cc1Cl	mol1937	O=C(O)COc1nc(Cl)c(Cl)cc1Cl
3.97	Hunt	0	-1	O=C([O-])COc1[nH+]c(Cl)c(Cl)cc1Cl,O=C(O)COc1nc(Cl)c(Cl)cc1Cl	O=C([O-])COc1nc(Cl)c(Cl)cc1Cl	mol1937	O=C(O)COc1nc(Cl)c(Cl)cc1Cl
2.6800000667572	QSARToolbox	1	0	O=C(O)COc1[nH+]c(Cl)c(Cl)cc1Cl	O=C([O-])COc1[nH+]c(Cl)c(Cl)cc1Cl,O=C(O)COc1nc(Cl)c(Cl)cc1Cl	mol1937	O=C(O)COc1nc(Cl)c(Cl)cc1Cl
3.71	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CS2	O=C([O-])Cc1ccc2c(c1)C(=O)c1ccccc1CS2	mol21778	O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CS2
3.72	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.73	OCHEM	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.72000002861023	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.73000001907349	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.595	AttenGpKa training set	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.12	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
3.22000002861023	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
3.11	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O	C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol21779	CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
2.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,C[C@H](Oc1ccc(Oc2[nH+]cc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]	C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]	mol21780	CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
3.49	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O	O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol358	O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
3.5	OCHEM	0	-1	O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O	O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol358	O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
2.96	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])COc1ccc(Cl)c([N+](=O)[O-])c1	mol21781	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1
2.96000003814697	QSARToolbox	0	-1	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1	O=C([O-])COc1ccc(Cl)c([N+](=O)[O-])c1	mol21781	O=C(O)COc1ccc(Cl)c([N+](=O)[O-])c1
5.32	Organic Oxygen Acids and Nitrogen Bases	-1	-2	O=C1CC(C(=O)O)CC(=O)C1=C([O-])C1CC1,O=C1CC(C(=O)[O-])CC(=O)C1=C(O)C1CC1	O=C1CC(C(=O)[O-])CC(=O)C1=C([O-])C1CC1	mol21782	O=C1CC(C(=O)O)CC(=O)C1=C(O)C1CC1
2.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)ccc12	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]3O)ccc12	mol21783	Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12
4.96	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.29	OCHEM	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.30000019073486	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.96000003814697	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.28999996185303	QSARToolbox	0	-1	CC=C(C)C(=O)O	CC=C(C)C(=O)[O-]	mol21784	CC=C(C)C(=O)O
4.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.79	OCHEM	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.695	OCHEM	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.44000005722046	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.69000005722046	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.71000003814697	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
4.17000007629395	QSARToolbox	0	-1	CC=CC(=O)O	CC=CC(=O)[O-]	mol21785	CC=CC(=O)O
3.03	Organic Oxygen Acids and Nitrogen Bases	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.31	OCHEM	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.08	OCHEM	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.3	OCHEM	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
6.23000001907349	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
1.92999994754791	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.02999997138977	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.01999998092651	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
2.0	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.99000000953674	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
1.9099999666214	QSARToolbox	0	-1	O=C(O)C=CC(=O)O	O=C([O-])C=CC(=O)O	mol21786	O=C(O)C=CC(=O)O
6.26000022888184	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
6.32000017166138	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
6.26999998092651	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.09999990463257	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
3.40000009536743	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.51000022888184	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C=CC(=O)O	O=C([O-])C=CC(=O)[O-]	mol21786	O=C(O)C=CC(=O)O
4.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
4.9	OCHEM	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
4.94999980926514	QSARToolbox	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
4.96000003814697	QSARToolbox	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
3.765	AttenGpKa training set	0	-1	CCCCCCCCC(=O)O	CCCCCCCCC(=O)[O-]	mol18553	CCCCCCCCC(=O)O
4.89	Organic Oxygen Acids and Nitrogen Bases	0	-1	CCCCCCCC(=O)O	CCCCCCCC(=O)[O-]	mol18556	CCCCCCCC(=O)O
4.9	OCHEM	0	-1	CCCCCCCC(=O)O	CCCCCCCC(=O)[O-]	mol18556	CCCCCCCC(=O)O
4.8899998664856	QSARToolbox	0	-1	CCCCCCCC(=O)O	CCCCCCCC(=O)[O-]	mol18556	CCCCCCCC(=O)O
4.44	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.1399999	OCHEM	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.43	OCHEM	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.44000005722046	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
3.88000011444092	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.42000007629395	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1	O=C([O-])C=Cc1ccccc1	mol21787	O=C(O)C=Cc1ccccc1
4.64	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C=Cc1ccc(O)cc1	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
4.3600001	OCHEM	0	-1	O=C(O)C=Cc1ccc(O)cc1	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
4.6399998664856	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)cc1	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
9.44999980926514	QSARToolbox	-1	-2	O=C([O-])C=Cc1ccc(O)cc1,O=C(O)C=Cc1ccc([O-])cc1	O=C([O-])C=Cc1ccc([O-])cc1	mol21788	O=C(O)C=Cc1ccc(O)cc1
3.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2130	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3.502	Hunt	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2130	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3.49	AttenGpKa training set	0	-1	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol2130	O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
4.05	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.05000019073486	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.5	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.54	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C=CC(=O)O)cc1	COc1ccc(C=CC(=O)[O-])cc1	mol21790	COc1ccc(C=CC(=O)O)cc1
4.3150001	OCHEM	0	-1	COc1ccc(C=CC(=O)O)cc1	COc1ccc(C=CC(=O)[O-])cc1	mol21790	COc1ccc(C=CC(=O)O)cc1
4.53999996185303	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)cc1	COc1ccc(C=CC(=O)[O-])cc1	mol21790	COc1ccc(C=CC(=O)O)cc1
4.46	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccccc1C=CC(=O)O	COc1ccccc1C=CC(=O)[O-]	mol21791	COc1ccccc1C=CC(=O)O
4.4200001	OCHEM	0	-1	COc1ccccc1C=CC(=O)O	COc1ccccc1C=CC(=O)[O-]	mol21791	COc1ccccc1C=CC(=O)O
4.46000003814697	QSARToolbox	0	-1	COc1ccccc1C=CC(=O)O	COc1ccccc1C=CC(=O)[O-]	mol21791	COc1ccccc1C=CC(=O)O
4.58	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
4.57999992370606	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
4.8600001335144	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)ccc1O	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
9.39000034332275	QSARToolbox	-1	-2	COc1cc(C=CC(=O)[O-])ccc1O,COc1cc(C=CC(=O)O)ccc1[O-]	COc1cc(C=CC(=O)[O-])ccc1[O-]	mol21792	COc1cc(C=CC(=O)O)ccc1O
1.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
1.17	OCHEM	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
1.14999997615814	QSARToolbox	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
1.19000005722046	QSARToolbox	0	-1	O=C(O)C(Cl)=C(Cl)Cl	O=C([O-])C(Cl)=C(Cl)Cl	mol21793	O=C(O)C(Cl)=C(Cl)Cl
4.53	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C=CC(=O)O)cc1OC	COc1ccc(C=CC(=O)[O-])cc1OC	mol21794	COc1ccc(C=CC(=O)O)cc1OC
4.53000020980835	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)cc1OC	COc1ccc(C=CC(=O)[O-])cc1OC	mol21794	COc1ccc(C=CC(=O)O)cc1OC
4.72	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
4.71	OCHEM	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
4.71999979019165	QSARToolbox	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
4.46000003814697	QSARToolbox	0	-1	O=C(O)CCCO	O=C([O-])CCCO	mol2552	O=C(O)CCCO
4.52	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCCl	O=C([O-])CCCCl	mol1752	O=C(O)CCCCl
4.5	OCHEM	0	-1	O=C(O)CCCCl	O=C([O-])CCCCl	mol1752	O=C(O)CCCCl
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCCl	O=C([O-])CCCCl	mol1752	O=C(O)CCCCl
4.07	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.07000017166138	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Cl	O=C([O-])Cc1ccccc1Cl	mol1225	O=C(O)Cc1ccccc1Cl
4.58	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)CCCBr	O=C([O-])CCCBr	mol21795	O=C(O)CCCBr
4.59	AttenGpKa training set	0	-1	O=C(O)CCCBr	O=C([O-])CCCBr	mol21795	O=C(O)CCCBr
2.84	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.97	OCHEM	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.85999989509583	QSARToolbox	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.97000002861023	QSARToolbox	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.92	AttenGpKa training set	0	-1	CC[C@@H](Cl)C(=O)O	CC[C@@H](Cl)C(=O)[O-]	mol21796	CCC(Cl)C(=O)O
2.55	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC[C@@H](Br)C(=O)O	CC[C@@H](Br)C(=O)[O-]	mol21797	CCC(Br)C(=O)O
2.97	AttenGpKa training set	0	-1	CC[C@@H](Br)C(=O)O	CC[C@@H](Br)C(=O)[O-]	mol21797	CCC(Br)C(=O)O
0.3	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.23	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.298	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.229	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.245	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.469999998807907	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.259999990463257	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.230000004172325	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.47	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.05	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc([NH3+])ccc1Br	Cc1cc(N)ccc1Br	mol1646	Cc1cc(N)ccc1Br
4.5	QSARToolbox	1	0	Cc1cc([NH3+])ccc1Br	Cc1cc(N)ccc1Br	mol1646	Cc1cc(N)ccc1Br
-0.28	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1c(F)c(F)c(F)c(F)c1F	Nc1c(F)c(F)c(F)c(F)c1F	mol1456	Nc1c(F)c(F)c(F)c(F)c1F
-0.280000001192093	QSARToolbox	1	0	[NH3+]c1c(F)c(F)c(F)c(F)c1F	Nc1c(F)c(F)c(F)c(F)c1F	mol1456	Nc1c(F)c(F)c(F)c(F)c1F
0.16	AttenGpKa training set	1	0	[NH3+]c1c(F)c(F)c(F)c(F)c1F	Nc1c(F)c(F)c(F)c(F)c1F	mol1456	Nc1c(F)c(F)c(F)c(F)c1F
0.77	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
0.75	OCHEM	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
0.769999980926514	QSARToolbox	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
0.730000019073486	QSARToolbox	1	0	COc1ccc([NH3+])c([N+](=O)[O-])c1	COc1ccc(N)c([N+](=O)[O-])c1	mol1694	COc1ccc(N)c([N+](=O)[O-])c1
-5.0	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol6029	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-5.54	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol6029	Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-0.03	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1c(Cl)cc(Cl)cc1Cl	Nc1c(Cl)cc(Cl)cc1Cl	mol1723	Nc1c(Cl)cc(Cl)cc1Cl
1.09	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc(Cl)c(Cl)cc1Cl	Nc1cc(Cl)c(Cl)cc1Cl	mol1722	Nc1cc(Cl)c(Cl)cc1Cl
2.82	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
2.8199999	OCHEM	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
3.07	OCHEM	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
2.8199999332428	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
3.3199999332428	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)cc1,[NH3+]c1ccc(N=Nc2ccccc2)cc1	Nc1ccc(N=Nc2ccccc2)cc1	mol21798	Nc1ccc(N=Nc2ccccc2)cc1
2.41	Organic Oxygen Acids and Nitrogen Bases	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
2.2	OCHEM	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
1.6	OCHEM	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
1.16	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
2.25	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	mol21799	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
5.09	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(C)c([NH3+])cc1C	Cc1cc(C)c(N)cc1C	mol21800	Cc1cc(C)c(N)cc1C
3.66	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(F)c(Cl)c1	Nc1ccc(F)c(Cl)c1	mol1650	Nc1ccc(F)c(Cl)c1
3.66000008583069	QSARToolbox	1	0	[NH3+]c1ccc(F)c(Cl)c1	Nc1ccc(F)c(Cl)c1	mol1650	Nc1ccc(F)c(Cl)c1
4.38	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,Nc1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol21801	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
4.38000011444092	QSARToolbox	1	0	[NH3+]c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,Nc1ccc([NH2+]c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1	mol21801	Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
2.96	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2)cc1	CN(C)c1ccc(N=Nc2ccccc2)cc1	mol21802	CN(C)c1ccc(N=Nc2ccccc2)cc1
2.8499999	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2)cc1	CN(C)c1ccc(N=Nc2ccccc2)cc1	mol21802	CN(C)c1ccc(N=Nc2ccccc2)cc1
3.226	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2)cc1	CN(C)c1ccc(N=Nc2ccccc2)cc1	mol21802	CN(C)c1ccc(N=Nc2ccccc2)cc1
-0.5	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=[OH+])N(C)c1ccccc1	CC(=O)N(C)c1ccccc1	mol3311	CC(=O)N(C)c1ccccc1
9.56	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1cc(CC[NH3+])cc(OC)c1OC	COc1cc(CCN)cc(OC)c1OC	mol687	COc1cc(CCN)cc(OC)c1OC
8.79	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]([NH3+])[C@H](O)c1cccc(O)c1	C[C@H]([NH3+])[C@H](O)c1cccc([O-])c1,C[C@H](N)[C@H](O)c1cccc(O)c1	mol21803	CC(N)C(O)c1cccc(O)c1
3.7	Organic Oxygen Acids and Nitrogen Bases	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.82	OCHEM	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.70000004768372	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.86999988555908	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
-9.19999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
-9.2	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
10.64	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCCCCCC[NH3+]	CCCCCCCCCN	mol948	CCCCCCCCCN
7.96	Organic Oxygen Acids and Nitrogen Bases	1	0	N[NH3+]	NN	mol21804	NN
7.7	OCHEM	1	0	N[NH3+]	NN	mol21804	NN
-0.9	OCHEM	2	1	[NH3+][NH3+]	N[NH3+]	mol21804	NN
-0.67	AttenGpKa training set	2	1	[NH3+][NH3+]	N[NH3+]	mol21804	NN
8.015	AttenGpKa training set	1	0	N[NH3+]	NN	mol21804	NN
9.18	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@@]4(C)[C@@H]3CC[C@@]12C	CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@@]12C	mol21805	CC(=O)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C
10.24	Organic Oxygen Acids and Nitrogen Bases	1	0	N[C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1N	mol21806	NC1CCCCC1N
9.8400002	OCHEM	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol21806	NC1CCCCC1N
9.64	OCHEM	2	1	[NH3+][C@H]1CCCC[C@@H]1[NH3+]	N[C@H]1CCCC[C@@H]1[NH3+]	mol21806	NC1CCCCC1N
11.13	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCC[C@H](C)C[NH3+]	CCCC[C@H](C)CN	mol21807	CCCCC(C)CN
8.71	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[C@@H]([NH3+])C(=O)Nc1c(C)cccc1C	CC[C@@H](N)C(=O)Nc1c(C)cccc1C	mol21808	CCC(N)C(=O)Nc1c(C)cccc1C
10.77	Organic Oxygen Acids and Nitrogen Bases	0	-1	CNc1ccc(S(N)(=O)=O)cc1	CNc1ccc(S([NH-])(=O)=O)cc1	mol21809	CNc1ccc(S(N)(=O)=O)cc1
11.0	AttenGpKa training set	0	-1	CNc1ccc(S(N)(=O)=O)cc1	CNc1ccc(S([NH-])(=O)=O)cc1	mol21809	CNc1ccc(S(N)(=O)=O)cc1
9.27	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCO)cc1	[NH-]S(=O)(=O)c1ccc(SCCO)cc1	mol20963	NS(=O)(=O)c1ccc(SCCO)cc1
9.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)cc1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCO)cc1	mol20961	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)cc1
10.23	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCO)cc1	[NH-]S(=O)(=O)c1ccc(SCCCO)cc1	mol20974	NS(=O)(=O)c1ccc(SCCCO)cc1
10.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(O)CCSc1ccc(S(N)(=O)=O)cc1	CC(C)(O)CCSc1ccc(S([NH-])(=O)=O)cc1	mol20973	CC(C)(O)CCSc1ccc(S(N)(=O)=O)cc1
9.25	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCCCO)cc1	[NH-]S(=O)(=O)c1ccc(SCCCCCO)cc1	mol20962	NS(=O)(=O)c1ccc(SCCCCCO)cc1
8.98	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)cc1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)cc1	mol20970	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)cc1
9.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	CC(C)(O)CCS(=O)(=O)c1ccc(S([NH-])(=O)=O)cc1	mol20956	CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
9.28	Baltruschat ChEMBL	0	-1	CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	CC(C)(O)CCS(=O)(=O)c1ccc(S([NH-])(=O)=O)cc1	mol20956	CC(C)(O)CCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
9.42	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1	mol20983	NS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1
9.38	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCO)c([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(SCCCO)c([N+](=O)[O-])c1	mol20965	NS(=O)(=O)c1ccc(SCCCO)c([N+](=O)[O-])c1
8.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c([N+](=O)[O-])c1	mol20987	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c([N+](=O)[O-])c1
9.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(N)c1	mol20944	Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO
9.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	COC(=O)c1cc(S(N)(=O)=O)ccc1SCCCO	COC(=O)c1cc(S([NH-])(=O)=O)ccc1SCCCO	mol20955	COC(=O)c1cc(S(N)(=O)=O)ccc1SCCCO
8.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO	COC(=O)c1cc(S([NH-])(=O)=O)ccc1S(=O)(=O)CCCO	mol20957	COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCCO
9.76	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(SCCO)c(F)c1	mol20986	NS(=O)(=O)c1ccc(SCCO)c(F)c1
9.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCO)c(Cl)c1	[NH-]S(=O)(=O)c1ccc(SCCCO)c(Cl)c1	mol20984	NS(=O)(=O)c1ccc(SCCCO)c(Cl)c1
9.64	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(SCCCO)c(F)c1	mol20949	NS(=O)(=O)c1ccc(SCCCO)c(F)c1
9.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(SCCCCO)c(F)c1	mol20977	NS(=O)(=O)c1ccc(SCCCCO)c(F)c1
9.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCO)c(F)c1	mol20946	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)c(F)c1
9.02	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1	mol20964	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(F)c1
9.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1	mol20952	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
9.18	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1	mol20952	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
8.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21192	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
8.19999980926514	QSARToolbox	0	-1	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21192	COc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
7.9	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1,[NH3+]S(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1	NS(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1,[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1	mol21188	NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1
9.68	Baltruschat ChEMBL	-1	-2	NS(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1,[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1	[NH-]S(=O)(=O)c1cc(C(=O)c2ccc([O-])cc2)cs1	mol21188	NS(=O)(=O)c1cc(C(=O)c2ccc(O)cc2)cs1
9.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1	COc1ccc(C(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21156	COc1ccc(C(=O)c2coc(S(N)(=O)=O)c2)cc1
9.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21189	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
9.30000019073486	QSARToolbox	0	-1	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21189	Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
8.78	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21173	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
8.77999973297119	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	COc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21173	COc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
9.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1	[NH-]S(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1	mol16121	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
5.32	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1,NS(=O)(=O)c1cc2cc(C[NH+]3CCOCC3)sc2o1	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1	mol16121	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
8.95	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21193	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
8.94999980926514	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21193	Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
8.02	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21165	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
9.32	Baltruschat ChEMBL	0	-1	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21165	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
8.02000045776367	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	Cc1ccc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21165	Cc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
6.32	Organic Oxygen Acids and Nitrogen Bases	0	-1	COc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	COc1ccc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)cc1	mol21187	COc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1
8.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	CC(=O)OCCS(=O)(=O)c1ccc(S([NH-])(=O)=O)s1	mol20945	CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
9.5	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCCO)s1	[NH-]S(=O)(=O)c1ccc(SCCCCO)s1	mol20947	NS(=O)(=O)c1ccc(SCCCCO)s1
8.67	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)s1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCCO)s1	mol20954	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)s1
10.17	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(SCCCCO)cc1	[NH-]S(=O)(=O)c1ccc(SCCCCO)cc1	mol20958	NS(=O)(=O)c1ccc(SCCCCO)cc1
9.6	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)cc1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCCO)cc1	mol20959	NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)cc1
9.2	Organic Oxygen Acids and Nitrogen Bases	0	-1	COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO	COC(=O)c1cc(S([NH-])(=O)=O)ccc1S(=O)(=O)CCO	mol20948	COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO
10.23	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(CCCO)cc1	[NH-]S(=O)(=O)c1ccc(CCCO)cc1	mol20967	NS(=O)(=O)c1ccc(CCCO)cc1
10.22	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)OCCCc1ccc(S(N)(=O)=O)cc1	CC(=O)OCCCc1ccc(S([NH-])(=O)=O)cc1	mol20978	CC(=O)OCCCc1ccc(S(N)(=O)=O)cc1
10.32	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(CCCCO)cc1	[NH-]S(=O)(=O)c1ccc(CCCCO)cc1	mol20950	NS(=O)(=O)c1ccc(CCCCO)cc1
10.28	Organic Oxygen Acids and Nitrogen Bases	0	-1	NS(=O)(=O)c1ccc(CCCCCO)cc1	[NH-]S(=O)(=O)c1ccc(CCCCCO)cc1	mol20981	NS(=O)(=O)c1ccc(CCCCCO)cc1
10.3	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)OCCCCCc1ccc(S(N)(=O)=O)cc1	CC(=O)OCCCCCc1ccc(S([NH-])(=O)=O)cc1	mol20971	CC(=O)OCCCCCc1ccc(S(N)(=O)=O)cc1
8.22	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]1C[NH2+]1	C[C@H]1CN1	mol21810	CC1CN1
8.5	AttenGpKa training set	1	0	C[C@H]1C[NH2+]1	C[C@H]1CN1	mol21810	CC1CN1
9.66	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol21811	CC1CNC(C)CN1
9.9799995	OCHEM	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol21811	CC1CNC(C)CN1
5.2	OCHEM	2	1	C[C@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@H]1C[NH2+][C@@H](C)CN1	mol21811	CC1CNC(C)CN1
9.65999984741211	QSARToolbox	1	0	C[C@H]1C[NH2+][C@@H](C)CN1	C[C@H]1CN[C@@H](C)CN1	mol21811	CC1CNC(C)CN1
5.19999980926514	QSARToolbox	2	1	C[C@H]1C[NH2+][C@@H](C)C[NH2+]1	C[C@H]1C[NH2+][C@@H](C)CN1	mol21811	CC1CNC(C)CN1
10.35	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.6000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.5500001907349	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4200000762939	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4399995803833	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.710000038147	QSARToolbox	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
10.4	AttenGpKa training set	0	-1	O=S(=O)(O)CCCNC1CCCCC1,O=S(=O)([O-])CCC[NH2+]C1CCCCC1	O=S(=O)([O-])CCCNC1CCCCC1	mol21812	O=S(=O)(O)CCCNC1CCCCC1
5.09	Organic Oxygen Acids and Nitrogen Bases	0	-1	NC(=O)NS(=O)(=O)Cc1ccccc1	NC(=O)[N-]S(=O)(=O)Cc1ccccc1	mol21813	NC(=O)NS(=O)(=O)Cc1ccccc1
5.09000015258789	QSARToolbox	0	-1	NC(=O)NS(=O)(=O)Cc1ccccc1	NC(=O)[N-]S(=O)(=O)Cc1ccccc1	mol21813	NC(=O)NS(=O)(=O)Cc1ccccc1
6.98	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
7.34	AvLiLuMoVe	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
7.16	AttenGpKa training set	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
8.72	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.72000026702881	QSARToolbox	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.71	AttenGpKa training set	1	0	CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C	mol20922	CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
8.9	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@@H]1CCCC[NH+]1CCCOC(=O)c1ccc(Cl)c(Cl)c1	C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1	mol21814	CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
8.91	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccccc1[C@@H](OCC[NH+](C)C)c1ccccc1	Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1	mol16585	Cc1ccccc1C(OCCN(C)C)c1ccccc1
8.4	Baltruschat ChEMBL	1	0	Cc1ccccc1[C@@H](OCC[NH+](C)C)c1ccccc1	Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1	mol16585	Cc1ccccc1C(OCCN(C)C)c1ccccc1
10.1	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1CCCCC1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1	mol21815	CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
8.61	Organic Oxygen Acids and Nitrogen Bases	1	0	COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1[NH+]2C	COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C	mol21816	COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
8.6300001	OCHEM	1	0	COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1[NH+]2C	COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C	mol21816	COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
9.4	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
9.5	OCHEM	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
8.2	OCHEM	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
9.49	OCHEM	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
9.41	AttenGpKa training set	1	0	C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21	CN(C)CCC=C1c2ccccc2CCc2ccccc21	mol95	CN(C)CCC=C1c2ccccc2CCc2ccccc21
9.32	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.24	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.35	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.29	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.2	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
2.75	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCNC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
2.83	AttenGpKa training set	2	1	CC[NH+](CC)CCNC(=O)c1ccc([NH3+])cc1	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
9.25	AttenGpKa training set	1	0	CC[NH+](CC)CCNC(=O)c1ccc(N)cc1,CCN(CC)CCNC(=O)c1ccc([NH3+])cc1	CCN(CC)CCNC(=O)c1ccc(N)cc1	mol127	CCN(CC)CCNC(=O)c1ccc(N)cc1
7.75	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol21817	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
7.5500002	OCHEM	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol21817	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
9.43	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	mol21818	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
9.6599998	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	mol21818	CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
8.92	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.66	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.68	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.9	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
9.07	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.5	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.68000030517578	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.89000034332275	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.745	AttenGpKa training set	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol86	COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.66	Organic Oxygen Acids and Nitrogen Bases	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.65	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.5	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.75	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.48	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.3	Baltruschat ChEMBL	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
9.02	Baltruschat ChEMBL	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.25	Baltruschat ChEMBL	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
9.07	Baltruschat ChEMBL	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
14.29	Baltruschat ChEMBL	0	-1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC([O-])(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,O=C([CH-]CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.30000019073486	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.81	AttenGpKa training set	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol74	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8.68	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)CCc1c[nH]c2ccccc12	CN(C)CCc1c[nH]c2ccccc12	mol21819	CN(C)CCc1c[nH]c2ccccc12
8.29	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1	c1ccc(C2(N3CCCCC3)CCCCC2)cc1	mol17632	c1ccc(C2(N3CCCCC3)CCCCC2)cc1
9.97	Baltruschat ChEMBL	1	0	c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1	c1ccc(C2(N3CCCCC3)CCCCC2)cc1	mol17632	c1ccc(C2(N3CCCCC3)CCCCC2)cc1
8.46	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C	mol21820	CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
8.6599998	OCHEM	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C	mol21820	CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
8.78	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	mol21821	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
8.27	AttenGpKa training set	1	0	COc1cc(C(=O)NCc2ccc(OCC[NH+](C)C)cc2)cc(OC)c1OC	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC	mol21821	COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
9.27	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.51	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.33	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.4	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.71	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.3	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
9.59	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	mol410	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
8.08	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@@H]1C[NH+](C2CCCCCCCCCCC2)C[C@@H](C)O1	C[C@@H]1CN(C2CCCCCCCCCCC2)C[C@@H](C)O1	mol21822	CC1CN(C2CCCCCCCCCCC2)CC(C)O1
10.2	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)C(C)(C)CO	CN(C)C(C)(C)CO	mol21823	CN(C)C(C)(C)CO
9.12	Organic Oxygen Acids and Nitrogen Bases	1	0	CCO[P@@](C)(=O)SCC[NH+](C(C)C)C(C)C	CCO[P@@](C)(=O)SCCN(C(C)C)C(C)C	mol21824	CCOP(C)(=O)SCCN(C(C)C)C(C)C
8.27	Organic Oxygen Acids and Nitrogen Bases	1	0	CC1(C)CCC(c2ccccc2)([NH+]2CCCCC2)CC1	CC1(C)CCC(c2ccccc2)(N2CCCCC2)CC1	mol21825	CC1(C)CCC(c2ccccc2)(N2CCCCC2)CC1
6.9	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC[NH+](CC)C[C@H]1CO[C@]2(CC[C@H](C(C)(C)C)CC2)O1	CCCN(CC)C[C@H]1CO[C@]2(CC[C@H](C(C)(C)C)CC2)O1	mol21826	CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1
7.26	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1CCO[C@@](O)(c2ccccc2)C1	CN1CCO[C@@](O)(c2ccccc2)C1	mol21827	CN1CCOC(O)(c2ccccc2)C1
7.41	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@@H]1C[NH+](C)C[C@@](O)(c2ccccc2)O1	C[C@@H]1CN(C)C[C@@](O)(c2ccccc2)O1	mol21828	CC1CN(C)CC(O)(c2ccccc2)O1
7.07	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1CCO[C@](O)(c2ccc(Br)cc2)C1	CN1CCO[C@](O)(c2ccc(Br)cc2)C1	mol21829	CN1CCOC(O)(c2ccc(Br)cc2)C1
7.88	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]1[NH+](C)CCO[C@@]1(O)c1ccccc1	C[C@H]1N(C)CCO[C@@]1(O)c1ccccc1	mol21830	CC1N(C)CCOC1(O)c1ccccc1
7.68	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H]1[C@H](c2ccccc2)O[C@](O)(c2ccccc2)C[NH+]1C	C[C@H]1[C@H](c2ccccc2)O[C@](O)(c2ccccc2)CN1C	mol21831	CC1C(c2ccccc2)OC(O)(c2ccccc2)CN1C
6.02	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1CCO[C@@H](O)[C@@H]1c1ccccc1	CN1CCO[C@@H](O)[C@@H]1c1ccccc1	mol21832	CN1CCOC(O)C1c1ccccc1
7.54	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1CCO[C@@](O)(c2cccc(C(F)(F)F)c2)C1	CN1CCO[C@@](O)(c2cccc(C(F)(F)F)c2)C1	mol21833	CN1CCOC(O)(c2cccc(C(F)(F)F)c2)C1
7.12	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCO[C@]1(c2ccccc2)C[NH+](C)CCO1	CCCO[C@]1(c2ccccc2)CN(C)CCO1	mol21834	CCCOC1(c2ccccc2)CN(C)CCO1
7.09	Organic Oxygen Acids and Nitrogen Bases	1	0	C=CCO[C@]1(c2ccccc2)C[NH+](C)CCO1	C=CCO[C@]1(c2ccccc2)CN(C)CCO1	mol21835	C=CCOC1(c2ccccc2)CN(C)CCO1
7.79	Organic Oxygen Acids and Nitrogen Bases	1	0	CCO[C@]1(c2ccccc2)OCC[NH+](C)[C@H]1C	CCO[C@]1(c2ccccc2)OCCN(C)[C@H]1C	mol21836	CCOC1(c2ccccc2)OCCN(C)C1C
7.73	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCO[C@@]1(c2ccccc2)C[NH+](C)CCO1	CCCCO[C@@]1(c2ccccc2)CN(C)CCO1	mol21837	CCCCOC1(c2ccccc2)CN(C)CCO1
7.14	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(C)CO[C@]1(c2ccccc2)C[NH+](C)CCO1	CC(C)CO[C@]1(c2ccccc2)CN(C)CCO1	mol21838	CC(C)COC1(c2ccccc2)CN(C)CCO1
3.5	Organic Oxygen Acids and Nitrogen Bases	1	0	CCN(CC)C(=O)c1ccc[nH+]c1	CCN(CC)C(=O)c1cccnc1	mol2594	CCN(CC)C(=O)c1cccnc1
3.82	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C([O-])C=CC(=O)c1ccc[nH+]c1,O=C(O)C=CC(=O)c1cccnc1	O=C([O-])C=CC(=O)c1cccnc1	mol21839	O=C(O)C=CC(=O)c1cccnc1
4.8	Organic Oxygen Acids and Nitrogen Bases	1	0	c1ccc(-c2ccc[nH+]c2)cc1	c1ccc(-c2cccnc2)cc1	mol3772	c1ccc(-c2cccnc2)cc1
4.87	AttenGpKa training set	1	0	c1ccc(-c2ccc[nH+]c2)cc1	c1ccc(-c2cccnc2)cc1	mol3772	c1ccc(-c2cccnc2)cc1
4.61	Organic Oxygen Acids and Nitrogen Bases	1	0	CON=C(Cc1ccc[nH+]c1)c1ccc(Cl)cc1Cl,CO[NH+]=C(Cc1cccnc1)c1ccc(Cl)cc1Cl	CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl	mol21840	CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl
-2.86	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1cccc(Cl)[nH+]1	Clc1cccc(Cl)n1	mol6428	Clc1cccc(Cl)n1
-3.13	AttenGpKa training set	1	0	Clc1cccc(Cl)[nH+]1	Clc1cccc(Cl)n1	mol6428	Clc1cccc(Cl)n1
-1.0	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	Clc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6535	Clc1nc(Cl)c(Cl)c(Cl)c1Cl
-5.56	AttenGpKa training set	1	0	Clc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	Clc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6535	Clc1nc(Cl)c(Cl)c(Cl)c1Cl
-0.85	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1ccc[nH+]c1Cl	Clc1cccnc1Cl	mol6427	Clc1cccnc1Cl
-0.8	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1cc(Cl)c(Cl)[nH+]c1Cl	Clc1cc(Cl)c(Cl)nc1Cl	mol6560	Clc1cc(Cl)c(Cl)nc1Cl
-5.5	OCHEM	1	0	Clc1cc(Cl)c(Cl)[nH+]c1Cl	Clc1cc(Cl)c(Cl)nc1Cl	mol6560	Clc1cc(Cl)c(Cl)nc1Cl
1.6	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1cccc(OC)[nH+]1	COc1cccc(OC)n1	mol6471	COc1cccc(OC)n1
0.7	Organic Oxygen Acids and Nitrogen Bases	2	1	CC(=[NH+]C#N)N(C)Cc1ccc(Cl)[nH+]c1	CC(=NC#N)N(C)Cc1ccc(Cl)[nH+]c1,CC(=[NH+]C#N)N(C)Cc1ccc(Cl)nc1	mol21841	CC(=NC#N)N(C)Cc1ccc(Cl)nc1
-1.63	Organic Oxygen Acids and Nitrogen Bases	1	0	Brc1nccc[nH+]1	Brc1ncccn1	mol7145	Brc1ncccn1
-1.9	OCHEM	1	0	Brc1nccc[nH+]1	Brc1ncccn1	mol7145	Brc1ncccn1
-1.62999999523163	QSARToolbox	1	0	Brc1nccc[nH+]1	Brc1ncccn1	mol7145	Brc1ncccn1
0.59	Organic Oxygen Acids and Nitrogen Bases	1	0	CSc1nccc[nH+]1	CSc1ncccn1	mol4219	CSc1ncccn1
0.29	OCHEM	1	0	CSc1nccc[nH+]1	CSc1ncccn1	mol4219	CSc1ncccn1
0.589999973773956	QSARToolbox	1	0	CSc1nccc[nH+]1	CSc1ncccn1	mol4219	CSc1ncccn1
0.72	Organic Oxygen Acids and Nitrogen Bases	1	0	O=[N+]([O-])c1cnc[nH+]c1	O=[N+]([O-])c1cncnc1	mol7510	O=[N+]([O-])c1cncnc1
0.72000002861023	QSARToolbox	1	0	O=[N+]([O-])c1cnc[nH+]c1	O=[N+]([O-])c1cncnc1	mol7510	O=[N+]([O-])c1cncnc1
1.27	Organic Oxygen Acids and Nitrogen Bases	1	0	CCOc1nccc[nH+]1	CCOc1ncccn1	mol7433	CCOc1ncccn1
1.26999998092651	QSARToolbox	1	0	CCOc1nccc[nH+]1	CCOc1ncccn1	mol7433	CCOc1ncccn1
1.91	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cnc[nH+]c1	Cc1cncnc1	mol21842	Cc1cncnc1
3.52	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(C)[nH+]c(Nc2ccccc2)n1,Cc1cc(C)nc([NH2+]c2ccccc2)n1	Cc1cc(C)nc(Nc2ccccc2)n1	mol21843	Cc1cc(C)nc(Nc2ccccc2)n1
7.34	Organic Oxygen Acids and Nitrogen Bases	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.3	OCHEM	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.36	Baltruschat ChEMBL	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.34000015258789	QSARToolbox	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
7.175	AttenGpKa training set	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
1.23	AttenGpKa training set	2	1	CCc1[nH+]c([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc([NH3+])c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c([NH3+])c1-c1ccc(Cl)cc1,CCc1nc([NH3+])[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1[nH+]c(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1[nH+]c(N)nc([NH3+])c1-c1ccc(Cl)cc1	CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1	mol7266	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
4.44	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc(C2CC2)nc(Nc2ccccc2)[nH+]1,Cc1cc(C2CC2)nc([NH2+]c2ccccc2)n1,Cc1cc(C2CC2)[nH+]c(Nc2ccccc2)n1	Cc1cc(C2CC2)nc(Nc2ccccc2)n1	mol21844	Cc1cc(C2CC2)nc(Nc2ccccc2)n1
-0.53	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1c[nH+]c([N+](=O)[O-])c1	Cn1cnc([N+](=O)[O-])c1	mol3916	Cn1cnc([N+](=O)[O-])c1
-0.529999971389771	QSARToolbox	1	0	Cn1c[nH+]c([N+](=O)[O-])c1	Cn1cnc([N+](=O)[O-])c1	mol3916	Cn1cnc([N+](=O)[O-])c1
-0.05	Organic Oxygen Acids and Nitrogen Bases	1	0	O=[N+]([O-])c1c[nH]c[nH+]1	O=[N+]([O-])c1c[nH]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.2	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.0	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
-0.5	QSARToolbox	1	0	O=[N+]([O-])c1c[nH]c[nH+]1	O=[N+]([O-])c1c[nH]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
9.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]cn1	O=[N+]([O-])c1c[n-]cn1	mol3919	O=[N+]([O-])c1c[nH]cn1
3.7	Organic Oxygen Acids and Nitrogen Bases	2	1	CCCOCC(=[NH+]c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1	CCCOCC(=[NH+]c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1	mol21845	CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1
3.8	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cc[nH+]c1	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1	mol21846	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
5.2	Organic Oxygen Acids and Nitrogen Bases	1	0	OC[C@@H]1O[C@H](n2cnc3c2[NH+]=CNC[C@@H]3O)C[C@H]1O,OC[C@@H]1O[C@H](n2c[nH+]c3c2N=CNC[C@@H]3O)C[C@H]1O	OC[C@@H]1O[C@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O	mol21847	OCC1OC(n2cnc3c2N=CNCC3O)CC1O
6.78	Organic Oxygen Acids and Nitrogen Bases	1	0	CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C	mol21848	CCC1C(=O)OCC1Cc1cncn1C
7.0799999	OCHEM	1	0	CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C	CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C	mol21848	CCC1C(=O)OCC1Cc1cncn1C
6.8	Organic Oxygen Acids and Nitrogen Bases	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.97	OCHEM	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
7.0	OCHEM	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.13	OCHEM	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
7.02	Baltruschat ChEMBL	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
-0.4	Baltruschat ChEMBL	2	1	CN/C(NC#N)=[NH+]/CCSCc1[nH+]c[nH]c1C	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.76	Baltruschat ChEMBL	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.4	Baltruschat ChEMBL	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.98000001907349	QSARToolbox	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.7	AttenGpKa training set	1	0	CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N,CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C	CN/C(=N/CCSCc1nc[nH]c1C)NC#N	mol587	CN/C(=N/CCSCc1nc[nH]c1C)NC#N
6.53	Organic Oxygen Acids and Nitrogen Bases	1	0	C=CCO[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl	C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	mol21849	C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
4.26	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(Cc2[nH]c3ccc([N+](=O)[O-])cc3[nH+]2)cc1	COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	mol21850	COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
4.86	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1ccc(Cc2[nH]c3ccc(Cl)cc3[nH+]2)cc1	Clc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1	mol21851	Clc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1
4.87	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccccc1-c1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1	mol21852	Cc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
5.29	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3[nH+]2)c(C)c1	Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(C)c1	mol21853	Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(C)c1
5.42	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1ccc2[nH]c(Cc3ccc(Br)cc3)[nH+]c2c1	Clc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1	mol21854	Clc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1
6.9	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	Cc1ccc(-c2nc3ccccc3[nH]2)cc1	mol21855	Cc1ccc(-c2nc3ccccc3[nH]2)cc1
7.09	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1ccc(Cc2[nH]c3ccc(Cl)cc3[nH+]2)cc1	Cc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1	mol21856	Cc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1
7.17	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccccc1-c1[nH]c2ccccc2[nH+]1	COc1ccccc1-c1nc2ccccc2[nH]1	mol21857	COc1ccccc1-c1nc2ccccc2[nH]1
7.47	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1,Nc1ccc(Cc2[nH]c3ccc(Cl)cc3[nH+]2)cc1	Nc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1	mol21858	Nc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1
7.25	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc(-c2[nH]c3ccc(C)cc3[nH+]2)c(OC)c1	COc1ccc(-c2nc3cc(C)ccc3[nH]2)c(OC)c1	mol21859	COc1ccc(-c2nc3cc(C)ccc3[nH]2)c(OC)c1
2.3	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1cc[nH+]c1F	Cn1ccnc1F	mol19919	Cn1ccnc1F
8.54	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1cc[nH+]c1N,Cn1ccnc1[NH3+]	Cn1ccnc1N	mol6638	Cn1ccnc1N
-0.48	Organic Oxygen Acids and Nitrogen Bases	1	0	Cn1cc[nH+]c1[N+](=O)[O-]	Cn1ccnc1[N+](=O)[O-]	mol6687	Cn1ccnc1[N+](=O)[O-]
0.48	Baltruschat ChEMBL	1	0	Cn1cc[nH+]c1[N+](=O)[O-]	Cn1ccnc1[N+](=O)[O-]	mol6687	Cn1ccnc1[N+](=O)[O-]
3.55	Organic Oxygen Acids and Nitrogen Bases	1	0	Clc1[nH]cc[nH+]1	Clc1ncc[nH]1	mol19922	Clc1ncc[nH]1
3.525	AttenGpKa training set	1	0	Clc1[nH]cc[nH+]1	Clc1ncc[nH]1	mol19922	Clc1ncc[nH]1
2.4	Organic Oxygen Acids and Nitrogen Bases	1	0	Fc1[nH]cc[nH+]1	Fc1ncc[nH]1	mol19921	Fc1ncc[nH]1
10.45	AttenGpKa training set	0	-1	Fc1ncc[nH]1	Fc1ncc[n-]1	mol19921	Fc1ncc[nH]1
8.46	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ncc[nH]1,Nc1[nH]cc[nH+]1	Nc1ncc[nH]1	mol6631	Nc1ncc[nH]1
-0.81	Organic Oxygen Acids and Nitrogen Bases	1	0	O=[N+]([O-])c1[nH]cc[nH+]1	O=[N+]([O-])c1ncc[nH]1	mol6695	O=[N+]([O-])c1ncc[nH]1
0.81	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1[nH]cc[nH+]1	O=[N+]([O-])c1ncc[nH]1	mol6695	O=[N+]([O-])c1ncc[nH]1
6.25	AttenGpKa training set	0	-1	O=[N+]([O-])c1ncc[nH]1	O=[N+]([O-])c1ncc[n-]1	mol6695	O=[N+]([O-])c1ncc[nH]1
-0.66	AttenGpKa training set	1	0	O=[N+]([O-])c1[nH]cc[nH+]1	O=[N+]([O-])c1ncc[nH]1	mol6695	O=[N+]([O-])c1ncc[nH]1
5.95	Organic Oxygen Acids and Nitrogen Bases	1	0	CSc1[nH]cc[nH+]1	CSc1ncc[nH]1	mol20656	CSc1ncc[nH]1
5.03	Organic Oxygen Acids and Nitrogen Bases	1	0	COc1ccc2ccc[nH+]c2c1	COc1ccc2cccnc2c1	mol21860	COc1ccc2cccnc2c1
3.75	Organic Oxygen Acids and Nitrogen Bases	1	0	CCCCC[C@H](C)OC(=O)COc1ccc(Cl)c2ccc[nH+]c12	CCCCC[C@H](C)OC(=O)COc1ccc(Cl)c2cccnc12	mol21861	CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
9.13	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccnc2ccccc12,Nc1cc[nH+]c2ccccc12	Nc1ccnc2ccccc12	mol4348	Nc1ccnc2ccccc12
9.13000011444092	QSARToolbox	1	0	[NH3+]c1ccnc2ccccc12,Nc1cc[nH+]c2ccccc12	Nc1ccnc2ccccc12	mol4348	Nc1ccnc2ccccc12
8.68000030517578	QSARToolbox	1	0	[NH3+]c1ccnc2ccccc12,Nc1cc[nH+]c2ccccc12	Nc1ccnc2ccccc12	mol4348	Nc1ccnc2ccccc12
9.67	OCHEM	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.52	OCHEM	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.2	Baltruschat ChEMBL	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
2.11	Baltruschat ChEMBL	2	1	CCCC(=O)Nc1ccc(OC[C@H]([OH2+])C[NH2+]C(C)C)c(C(C)=O)c1,CCCC(=[OH+])Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1,CCCC(=O)Nc1ccc(OC[C@H]([OH2+])CNC(C)C)c(C(C)=[OH+])c1,CCCC(=[OH+])Nc1ccc(OC[C@H]([OH2+])CNC(C)C)c(C(C)=O)c1,CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=[OH+])c1,CCCC(=[OH+])Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=[OH+])c1	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.92	Baltruschat ChEMBL	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.52000045776367	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.19999980926514	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
9.38	AttenGpKa training set	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol156	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
6.5	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2n[nH+]n(CC)c2=O)CC1,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2[nH+]nn(CC)c2=O)CC1,CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1	mol19932	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
6.25	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2n[nH+]n(CC)c2=O)CC1,CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2[nH+]nn(CC)c2=O)CC1,CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2nnn(CC)c2=O)CC1	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1	mol19932	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
8.73	OCHEM	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
9.06	OCHEM	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
6.6	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
9.37	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
4.84	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
8.7	Baltruschat ChEMBL	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
6.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
5.40000009536743	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	mol84	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
10.1	OCHEM	1	0	C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1	CNCC[C@@H](Oc1ccccc1C)c1ccccc1	mol130	CNCC[C@@H](Oc1ccccc1C)c1ccccc1
10.33	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1	CNCC[C@@H](Oc1ccccc1C)c1ccccc1	mol130	CNCC[C@@H](Oc1ccccc1C)c1ccccc1
9.54	OCHEM	1	0	CN1CCC[C@H](n2[nH+]c(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	mol162	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
9.82	AttenGpKa training set	1	0	CN1CCC[C@H](n2[nH+]c(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	mol162	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
8.74	OCHEM	2	1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	mol19591	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
9.45	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	mol19591	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
8.73999977111816	QSARToolbox	2	1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	mol19591	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
9.21	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	mol143	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
9.4	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	mol143	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
9.57	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
9.2	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
9.56999969482422	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	mol107	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
8.19	OCHEM	1	0	Oc1ccc2c(c1)[C@]13CCCC[C@]1([OH2+])[C@H](C2)N(CC1CCC1)CC3,Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3	Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CCC1)CC3,[O-]c1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3	mol31657	Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3
9.38	OCHEM	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.31	OCHEM	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.5	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.72	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.2	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.7	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.38	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.1	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.71	OCHEM	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.2	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.4	Baltruschat ChEMBL	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9.57	AttenGpKa training set	1	0	CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	mol144	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
8.05	OCHEM	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
8.12	OCHEM	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
8.3	OCHEM	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
8.095	AttenGpKa training set	1	0	Clc1cccc(Cl)c1NC1=[NH+]CCN1	Clc1cccc(Cl)c1NC1=NCCN1	mol502	Clc1cccc(Cl)c1NC1=NCCN1
7.63	OCHEM	2	1	C[NH+]1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1	CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1,C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	mol150	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
4.4	OCHEM	2	1	C[NH+]1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1	CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1,C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	mol150	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
7.9	OCHEM	1	0	CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1,C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	mol150	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
7.5	Jensen	1	0	CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1,C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	mol150	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
3.9	Jensen	2	1	C[NH+]1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1	CN1CCN(C2=c3ccccc3=[NH+]c3ccc(Cl)cc3N2)CC1,C[NH+]1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1	mol150	CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
8.06	OCHEM	1	0	COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=[OH+])[C@H]2OC(C)=O)cc1,COc1ccc([C@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1,COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=[OH+])cc1	COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1	mol31658	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
8.02	OCHEM	1	0	COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=[OH+])[C@H]2OC(C)=O)cc1,COc1ccc([C@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1,COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=[OH+])cc1	COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1	mol31658	COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
7.9	OCHEM	1	0	O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	mol167	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
7.48	OCHEM	1	0	O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	mol167	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
9.38	OCHEM	0	-1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[n-]c3cc(Cl)ccc32)CC1,O=c1[n-]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	mol167	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
8.06	Baltruschat ChEMBL	1	0	O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	mol167	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
7.7	Baltruschat ChEMBL	1	0	O=c1[nH]c2ccccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	mol167	O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
6.3	OCHEM	1	0	C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=[OH+])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=[OH+])N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=[OH+])[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@@]3([O-])[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol31659	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21
8.43	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol157	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
8.24	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol157	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
8.4	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol157	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
8.99	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol157	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
9.3	OCHEM	1	0	O=C(NC[C@@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	mol166	O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
9.28	Baltruschat ChEMBL	1	0	O=C(NC[C@@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	mol166	O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
8.32	OCHEM	1	0	COc1ccc2c3c1O[C@H]1C[C@H]([OH2+])C=C[C@@]31CCN(C)C2,COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CC[NH+](C)C2	COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2	mol31660	COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2
7.4	OCHEM	1	0	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
9.3	Baltruschat ChEMBL	0	-1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
2.1	Baltruschat ChEMBL	2	1	C[C@@H](CCc1ccccc1)NC[C@@H]([OH2+])c1ccc(O)c(C(N)=[OH+])c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=[OH+])c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(C(N)=O)c1	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
7.36	AttenGpKa training set	1	0	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
9.6	AttenGpKa training set	0	-1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol153	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
9.19	OCHEM	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
9.2	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
9.15	AttenGpKa training set	1	0	COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1S2,COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1S2	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	mol154	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
10.5	OCHEM	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol135	CNCCCC12CCC(c3ccccc31)c1ccccc12
10.35	OCHEM	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol135	CNCCCC12CCC(c3ccccc31)c1ccccc12
9.9	OCHEM	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol135	CNCCCC12CCC(c3ccccc31)c1ccccc12
10.6	Baltruschat ChEMBL	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol135	CNCCCC12CCC(c3ccccc31)c1ccccc12
10.3	Jensen	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol135	CNCCCC12CCC(c3ccccc31)c1ccccc12
9.7	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.6	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.56	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.17	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.60000038146973	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.23999977111816	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.63000011444092	QSARToolbox	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.63	AttenGpKa training set	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol105	COCCc1ccc(OCC(O)CNC(C)C)cc1
9.15	OCHEM	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
9.11	OCHEM	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
9.14	OCHEM	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
9.0	OCHEM	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
9.2	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
9.1	AttenGpKa training set	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol88	Cc1cccc(C)c1OCC(C)N
7.3	OCHEM	1	0	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
7.91	OCHEM	1	0	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
4.21	OCHEM	2	1	C[NH+]1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,CN1CC[NH+]2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
3.59	Baltruschat ChEMBL	2	1	C[NH+]1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,CN1CC[NH+]2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
7.1	Baltruschat ChEMBL	1	0	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
7.79	Baltruschat ChEMBL	1	0	CN1CC[NH+]2c3ncccc3Cc3ccccc3[C@@H]2C1,CN1CCN2c3[nH+]cccc3Cc3ccccc3[C@@H]2C1,C[NH+]1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1	mol131	CN1CCN2c3ncccc3Cc3ccccc3C2C1
9.67	OCHEM	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	mol113	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
9.9	OCHEM	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	mol113	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
9.69	OCHEM	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	mol113	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
9.116666667	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	mol113	CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
7.94	OCHEM	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17479	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
7.9	OCHEM	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17479	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
8.11999988555908	QSARToolbox	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17479	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
8.22	OCHEM	1	0	O[C@H](C[NH2+]C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1	O[C@H](CNC[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1	mol164	OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
6.5	OCHEM	1	0	CCc1nn(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,CCc1[nH+]n(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1	mol168	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
6.79	OCHEM	1	0	CCc1nn(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,CCc1[nH+]n(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1	mol168	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
6.59	OCHEM	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
2.44	OCHEM	3	2	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)[nH+]1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.75	OCHEM	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.82499980926514	QSARToolbox	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
2.43	AttenGpKa training set	3	2	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)[nH+]1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)[nH+]1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)[nH+]1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.91	AttenGpKa training set	1	0	C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol29886	CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
10.1	OCHEM	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
10.11	OCHEM	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
10.13	OCHEM	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
9.7	OCHEM	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
10.41	Baltruschat ChEMBL	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
13.9	Baltruschat ChEMBL	1	0	C[NH2+]CCC=C1c2ccccc2CCc2ccccc21	CNCCC=C1c2ccccc2CCc2ccccc21	mol119	CNCCC=C1c2ccccc2CCc2ccccc21
9.51	OCHEM	1	0	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	mol155	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
10.1	Baltruschat ChEMBL	1	0	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	mol155	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
11.2	Baltruschat ChEMBL	1	0	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	mol155	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
9.5	Baltruschat ChEMBL	1	0	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	mol155	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
10.34	Baltruschat ChEMBL	1	0	Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1	mol155	Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
9.54	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.7	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
8.8	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.53999996185303	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.25	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol104	CC(C)NCC(O)COc1cccc2[nH]ccc12
9.27	OCHEM	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.0	OCHEM	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
8.8	OCHEM	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.74	OCHEM	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.2	Baltruschat ChEMBL	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.31	Baltruschat ChEMBL	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.48	Baltruschat ChEMBL	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.3	Baltruschat ChEMBL	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.43	AttenGpKa training set	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol158	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
8.47	OCHEM	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol68	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.48	OCHEM	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol68	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.6569995880127	QSARToolbox	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol68	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.31	Settimo	1	0	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol68	CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.9	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC	mol160	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC
8.3	OCHEM	1	0	Cc1[nH+]c2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CCN1CCC(c3[nH+]oc4cc(F)ccc34)CC1)CCCC2	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2	mol165	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
7.91	OCHEM	1	0	Cc1[nH+]c2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CCN1CCC(c3[nH+]oc4cc(F)ccc34)CC1)CCCC2	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2	mol165	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
8.49	OCHEM	1	0	Cc1[nH+]c2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CCN1CCC(c3[nH+]oc4cc(F)ccc34)CC1)CCCC2	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2	mol165	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
7.81	OCHEM	1	0	Cc1[nH+]c2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CC[NH+]1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,Cc1nc2n(c(=O)c1CCN1CCC(c3[nH+]oc4cc(F)ccc34)CC1)CCCC2	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2	mol165	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
8.99	OCHEM	1	0	CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	mol129	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
8.8	OCHEM	1	0	CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1	mol129	CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
7.85	OCHEM	1	0	CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1	mol163	CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
9.5	OCHEM	1	0	C[NH2+]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	mol141	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
8.93	OCHEM	1	0	C[NH2+]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	mol141	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
9.64	OCHEM	1	0	C[NH2+]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	mol141	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
9.4	Baltruschat ChEMBL	1	0	C[NH2+]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	mol141	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
9.68	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	C[N-]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,CNS(=O)(=O)Cc1ccc2[n-]cc(CCN(C)C)c2c1	mol141	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
8.7	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.72	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.0	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
11.1	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.65	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.8	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.1	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
11.2	OCHEM	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.67	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.606666667	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
9.82	AttenGpKa training set	0	-1	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
10.835	AttenGpKa training set	-1	-2	CC(C)(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol126	CC(C)(C)NCC(O)c1cc(O)cc(O)c1
8.8	OCHEM	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.53	OCHEM	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.21	OCHEM	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
3.9	Baltruschat ChEMBL	2	1	CC(C)(C)NC[C@H](O)COc1[nH+]s[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1[NH+]1CCOCC1,CC(C)(C)NC[C@H](O)COc1ns[nH+]c1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1[nH+]snc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
9.55	AttenGpKa training set	1	0	CC(C)(C)NC[C@H](O)COc1ns[nH+]c1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1[nH+]snc1N1CCOCC1,CC(C)(C)NC[C@H](O)COc1nsnc1[NH+]1CCOCC1,CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	mol101	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
7.9	OCHEM	1	0	Cc1ccccc1OC[C@@H](O)C[NH2+]CCOc1ccc(C(N)=O)cc1	Cc1ccccc1OC[C@@H](O)CNCCOc1ccc(C(N)=O)cc1	mol159	Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
7.94	OCHEM	1	0	Cc1ccccc1OC[C@@H](O)C[NH2+]CCOc1ccc(C(N)=O)cc1	Cc1ccccc1OC[C@@H](O)CNCCOc1ccc(C(N)=O)cc1	mol159	Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
9.8	OCHEM	0	-1	Cc1ccc([O-])c([C@@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1,Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	Cc1ccc([O-])c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	mol149	Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
6.79	OCHEM	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
7.46	OCHEM	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
6.73	Baltruschat ChEMBL	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
6.7	Baltruschat ChEMBL	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
6.8	Jensen	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
6.84	AttenGpKa training set	1	0	O=c1n(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)[nH+]c2ccccn12	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	mol161	O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
6.5	OCHEM	1	0	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
6.2	Baltruschat ChEMBL	1	0	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
2.3	Baltruschat ChEMBL	2	1	Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
1.51999998092651	QSARToolbox	2	1	Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=[NH+]C2,Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2	mol16294	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
9.24	OCHEM	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
8.5	OCHEM	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
8.4	Baltruschat ChEMBL	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
8.0	Baltruschat ChEMBL	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
9.56	AttenGpKa training set	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol140	CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
9.5	OCHEM	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
9.72	OCHEM	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
9.9	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
9.2	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
9.7	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
10.0	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol134	COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
2.16	OCHEM	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
9.0	OCHEM	0	-1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	Nc1nc(=O)c2ncn(COCCO)c2[n-]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.2	Jensen	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
9.23	AttenGpKa training set	0	-1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	Nc1nc(=O)c2ncn(COCCO)c2[n-]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.34	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
8.35	OCHEM	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.6	OCHEM	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.8	Baltruschat ChEMBL	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.7	Baltruschat ChEMBL	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.65	Baltruschat ChEMBL	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
8.69999980926514	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Cl)c([NH3+])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N,N=C(N)NC(=O)c1nc(Cl)c(N)[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)c(N)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(N)nc1N	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	mol16403	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
6.56	OCHEM	1	0	NC(N)=Nc1nc(CSCC/C(N)=N/S([NH3+])(=O)=O)cs1,NC(N)=Nc1nc(CSCC/C(N)=[NH+]/S(N)(=O)=O)cs1,NC(N)=Nc1[nH+]c(CSCC/C(N)=N/S(N)(=O)=O)cs1,NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
11.02	OCHEM	0	-1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	[NH-]S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
7.1	Baltruschat ChEMBL	1	0	NC(N)=Nc1nc(CSCC/C(N)=N/S([NH3+])(=O)=O)cs1,NC(N)=Nc1nc(CSCC/C(N)=[NH+]/S(N)(=O)=O)cs1,NC(N)=Nc1[nH+]c(CSCC/C(N)=N/S(N)(=O)=O)cs1,NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
6.84	AttenGpKa training set	1	0	NC(N)=Nc1nc(CSCC/C(N)=N/S([NH3+])(=O)=O)cs1,NC(N)=Nc1nc(CSCC/C(N)=[NH+]/S(N)(=O)=O)cs1,NC(N)=Nc1[nH+]c(CSCC/C(N)=N/S(N)(=O)=O)cs1,NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
11.32	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1	[NH-]C([NH-])=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,[NH-]/C(CCSCc1csc(N=C(N)N)n1)=N\S([NH-])(=O)=O,[NH-]C(N)=Nc1nc(CSCC/C(N)=N/S([NH-])(=O)=O)cs1,[NH-]C(N)=Nc1nc(CSCC/C([NH-])=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
9.62	OCHEM	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
9.79	OCHEM	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
9.5	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.2	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.1	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
10.0	AttenGpKa training set	1	0	C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol16578	CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
6.12	OCHEM	1	0	Clc1ccc(CO[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1	Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	mol30026	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
6.42	AttenGpKa training set	1	0	Clc1ccc(CO[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1	Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	mol30026	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
7.36	OCHEM	1	0	COc1[nH+]c(C)nc(Cl)c1NC1=NCCN1,COc1nc(C)[nH+]c(Cl)c1NC1=NCCN1,COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1	COc1nc(C)nc(Cl)c1NC1=NCCN1	mol29642	COc1nc(C)nc(Cl)c1NC1=NCCN1
7.54	AttenGpKa training set	1	0	COc1[nH+]c(C)nc(Cl)c1NC1=NCCN1,COc1nc(C)[nH+]c(Cl)c1NC1=NCCN1,COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1	COc1nc(C)nc(Cl)c1NC1=NCCN1	mol29642	COc1nc(C)nc(Cl)c1NC1=NCCN1
5.44	OCHEM	2	1	Cc1cc2c(s1)=[NH+]c1ccccc1NC=2N1CC[NH+](C)CC1	Cc1cc2c(s1)=[NH+]c1ccccc1NC=2N1CCN(C)CC1,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CC[NH+](C)CC1	mol31661	Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1
7.8	OCHEM	1	0	Cc1cc2c(s1)=[NH+]c1ccccc1NC=2N1CCN(C)CC1,Cc1cc2c(s1)=Nc1ccccc1NC=2N1CC[NH+](C)CC1	Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1	mol31661	Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1
5.99	OCHEM	5	4	""	""	mol31662	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
7.05	OCHEM	5	4	""	""	mol31662	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
7.57	OCHEM	4	3	""	""	mol31662	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
8.23	OCHEM	3	2	""	""	mol31662	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
8.9	OCHEM	2	1	""	""	mol31662	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
6.9	OCHEM	2	1	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=[NH+]C3(CCN(CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[NH+](CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=[NH+]C3(CC[NH+](CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=[NH+]C3(CC[NH+](CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=[NH+]C3(CCN(CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=[NH+]C3(CC[NH+](CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=[NH+]C3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=NC3(CC[NH+](CC(C)C)CC3)[NH2+]C2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[NH+](CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	mol31663	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
9.37	OCHEM	-1	-2	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	""	mol31663	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
7.05	OCHEM	1	0	C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	mol50	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
7.12	OCHEM	1	0	C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	mol50	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
8.5	Baltruschat ChEMBL	1	0	C[NH+](C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	mol50	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
4.58	OCHEM	0	-1	Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,Cc1cccc(C)c1NC(=O)c1cc(S([NH3+])(=O)=O)c(Cl)cc1[O-]	Cc1cccc(C)c1NC(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1O,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-],Cc1cccc(C)c1[N-]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O	mol31664	Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
10.47	OCHEM	-1	-2	Cc1cccc(C)c1NC(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1O,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-],Cc1cccc(C)c1[N-]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O	Cc1cccc(C)c1[N-]C(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1O,Cc1cccc(C)c1NC(=O)c1cc(S([NH-])(=O)=O)c(Cl)cc1[O-],Cc1cccc(C)c1[N-]C(=O)c1cc(S(N)(=O)=O)c(Cl)cc1[O-]	mol31664	Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
9.45	OCHEM	0	-1	""	""	mol29705	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
9.6	AttenGpKa training set	0	-1	""	""	mol29705	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
6.76	OCHEM	1	0	CN1CCN(C(=[OH+])O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,CN1CCN(C(=O)O[C@H]2c3ncc[nH+]c3C(=O)N2c2ccc(Cl)cn2)CC1,CN1CCN(C(=O)O[C@H]2c3[nH+]ccnc3C(=O)N2c2ccc(Cl)cn2)CC1,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)c[nH+]2)CC1,CN1CCN(C(=O)O[C@H]2c3nccnc3C(=[OH+])N2c2ccc(Cl)cn2)CC1,C[NH+]1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	mol31665	CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
2.21	OCHEM	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
8.94	OCHEM	0	-1	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
10.11	OCHEM	-1	-2	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
12.66	OCHEM	-2	-3	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
2.21000003814697	QSARToolbox	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
2.25	AttenGpKa training set	1	0	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)O	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
9.0	AttenGpKa training set	0	-1	C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
10.35	AttenGpKa training set	-1	-2	C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)O,C[C@]([NH3+])(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)O,C[C@]([NH3+])(Cc1ccc(O)c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
12.6	AttenGpKa training set	-2	-3	C[C@](N)(Cc1ccc(O)c([O-])c1)C(=O)[O-],C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)O,C[C@](N)(Cc1ccc([O-])c(O)c1)C(=O)[O-],C[C@]([NH3+])(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	C[C@](N)(Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol3	CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
2.64	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
7.39	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.61	OCHEM	-2	-3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.6	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.4	Baltruschat ChEMBL	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
7.3899998664856	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.60999965667725	QSARToolbox	-2	-3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.64000010490417	QSARToolbox	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.6	AttenGpKa training set	-2	-3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)[O-]	mol16295	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.45	OCHEM	1	0	NC(=[OH+])N1c2ccccc2C=Cc2ccccc21	NC(=O)N1c2ccccc2C=Cc2ccccc21	mol29635	NC(=O)N1c2ccccc2C=Cc2ccccc21
14.0	OCHEM	0	-1	NC(=O)N1c2ccccc2C=Cc2ccccc21	[NH-]C(=O)N1c2ccccc2C=Cc2ccccc21	mol29635	NC(=O)N1c2ccccc2C=Cc2ccccc21
13.94	AttenGpKa training set	0	-1	NC(=O)N1c2ccccc2C=Cc2ccccc21	[NH-]C(=O)N1c2ccccc2C=Cc2ccccc21	mol29635	NC(=O)N1c2ccccc2C=Cc2ccccc21
1.25	OCHEM	1	0	C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
3.17	OCHEM	0	-1	C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
7.84	OCHEM	-1	-2	C[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol59	CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
4.31	OCHEM	0	-1	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol21029	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
4.30999994277954	QSARToolbox	0	-1	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol21029	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
4.39	AttenGpKa training set	0	-1	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol21029	CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
4.01	OCHEM	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.18	OCHEM	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.4	OCHEM	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.2	OCHEM	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
3.84	OCHEM	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.15100002288818	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
6.51200008392334	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.01000022888184	QSARToolbox	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
4.28	AttenGpKa training set	0	-1	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1	mol1963	COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
2.5	OCHEM	1	0	C[Si](Cn1cnc[nH+]1)(c1ccc(F)cc1)c1ccc(F)cc1,C[Si](Cn1c[nH+]cn1)(c1ccc(F)cc1)c1ccc(F)cc1	C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1	mol31666	C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
1.09	OCHEM	1	0	CCC[C@@H]1CO[C@](Cn2c[nH+]cn2)(c2ccc(Cl)cc2Cl)O1,CCC[C@@H]1CO[C@](Cn2cnc[nH+]2)(c2ccc(Cl)cc2Cl)O1	CCC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1	mol31667	CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
2.8	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22667	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1.01	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22667	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1.31	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22667	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3.8	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22667	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
9.5	OCHEM	0	-1	CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol31668	CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
8.7	OCHEM	1	0	C=CC[NH+]1CC[C@H](CNC(=O)c2cc3nn[nH]c3cc2OC)C1,C=CCN1CC[C@H](CNC(=O)c2cc3[nH+]n[nH]c3cc2OC)C1,C=CCN1CC[C@H](CNC(=[OH+])c2cc3nn[nH]c3cc2OC)C1,C=CCN1CC[C@H](CNC(=O)c2cc3n[nH+][nH]c3cc2OC)C1	C=CCN1CC[C@H](CNC(=O)c2cc3nn[nH]c3cc2OC)C1	mol31669	C=CCN1CCC(CNC(=O)c2cc3nn[nH]c3cc2OC)C1
2.17	OCHEM	1	0	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	mol31670	NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
2.17000007629395	QSARToolbox	1	0	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	mol31670	NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
6.44999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol31670	NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
8.65	OCHEM	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,O=C(CCCN1CCC([OH2+])(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,OC1(c2ccc(Br)cc2)CCN(CCCC(=[OH+])c2ccc(F)cc2)CC1	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	mol31671	O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
7.52	OCHEM	0	-1	CNC(=O)c1cc(Br)cc(C)c1O	C[N-]C(=O)c1cc(Br)cc(C)c1O,CNC(=O)c1cc(Br)cc(C)c1[O-]	mol31672	CNC(=O)c1cc(Br)cc(C)c1O
8.56	OCHEM	1	0	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol31673	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
8.2600002	OCHEM	1	0	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol31673	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
1.51	OCHEM	1	0	CCC[C@H](Cn1c[nH+]cn1)c1ccc(Cl)cc1Cl,CCC[C@H](Cn1cnc[nH+]1)c1ccc(Cl)cc1Cl	CCC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	mol31675	CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
6.56	OCHEM	0	-1	Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F	Cc1nn(-c2cc([N-]S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F	mol31676	Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
4.8	OCHEM	0	-1	COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1	COc1cc(OC)n2nc(S(=O)(=O)[N-]c3c(Cl)ccc(C)c3Cl)nc2n1	mol31677	COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1
4.81	OCHEM	0	-1	CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12	CCOc1nc(F)cc2nc(S(=O)(=O)[N-]c3c(Cl)cccc3C(=O)OC)nn12	mol648	CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
10.43	OCHEM	0	-1	CCC(C)(C)c1ccc(O)cc1	CCC(C)(C)c1ccc([O-])cc1	mol30557	CCC(C)(C)c1ccc(O)cc1
10.4	OCHEM	0	-1	CCC(C)(C)c1ccc(O)cc1	CCC(C)(C)c1ccc([O-])cc1	mol30557	CCC(C)(C)c1ccc(O)cc1
10.23	OCHEM	0	-1	CCC(C)(C)c1ccc(O)cc1	CCC(C)(C)c1ccc([O-])cc1	mol30557	CCC(C)(C)c1ccc(O)cc1
10.3	AttenGpKa training set	0	-1	CCC(C)(C)c1ccc(O)cc1	CCC(C)(C)c1ccc([O-])cc1	mol30557	CCC(C)(C)c1ccc(O)cc1
4.62	OCHEM	0	-1	CC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol31678	CC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
9.54	OCHEM	1	0	COc1cc(CC[NH3+])ccc1O	COc1cc(CCN)ccc1O,COc1cc(CC[NH3+])ccc1[O-]	mol24274	COc1cc(CCN)ccc1O
9.45	AttenGpKa training set	1	0	COc1cc(CC[NH3+])ccc1O	COc1cc(CCN)ccc1O,COc1cc(CC[NH3+])ccc1[O-]	mol24274	COc1cc(CCN)ccc1O
10.58	AttenGpKa training set	0	-1	COc1cc(CCN)ccc1O,COc1cc(CC[NH3+])ccc1[O-]	COc1cc(CCN)ccc1[O-]	mol24274	COc1cc(CCN)ccc1O
7.59	OCHEM	0	-1	CC[C@@H](C)c1ccc(O)c([N+](=O)[O-])c1	CC[C@@H](C)c1ccc([O-])c([N+](=O)[O-])c1	mol31679	CC[C@@H](C)c1ccc(O)c([N+](=O)[O-])c1
5.46	OCHEM	0	-1	O=[N+]([O-])c1ccc(O/[NH+]=C\c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1	mol31680	O=[N+]([O-])c1ccc(O/N=C\c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
3.92	OCHEM	0	-1	CC[C@@H](CBr)C(=O)O	CC[C@@H](CBr)C(=O)[O-]	mol31681	CC[C@@H](CBr)C(=O)O
4.33	OCHEM	0	-1	COc1ccc(CC(=O)O)cc1OC	COc1ccc(CC(=O)[O-])cc1OC	mol1295	COc1ccc(CC(=O)O)cc1OC
4.32999992370606	QSARToolbox	0	-1	COc1ccc(CC(=O)O)cc1OC	COc1ccc(CC(=O)[O-])cc1OC	mol1295	COc1ccc(CC(=O)O)cc1OC
4.32	AttenGpKa training set	0	-1	COc1ccc(CC(=O)O)cc1OC	COc1ccc(CC(=O)[O-])cc1OC	mol1295	COc1ccc(CC(=O)O)cc1OC
3.13	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCC1	O=C([O-])C1(C(=O)O)CCC1	mol31682	O=C(O)C1(C(=O)O)CCC1
3.43	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCC1	O=C([O-])C1(C(=O)O)CCC1	mol31682	O=C(O)C1(C(=O)O)CCC1
5.6	OCHEM	-1	-2	O=C([O-])C1(C(=O)O)CCC1	O=C([O-])C1(C(=O)[O-])CCC1	mol31682	O=C(O)C1(C(=O)O)CCC1
3.16000008583069	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCC1	O=C([O-])C1(C(=O)O)CCC1	mol31682	O=C(O)C1(C(=O)O)CCC1
3.49	OCHEM	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.8	OCHEM	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.48000001907349	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.49000000953674	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.0	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.61999988555908	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
6.96999979019165	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.485	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)O)CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
7.04	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCC1	mol22600	O=C(O)CC1(CC(=O)O)CCCCC1
3.45	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
3.75	OCHEM	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
3.45000004768372	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
3.5	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
4.1100001335144	QSARToolbox	0	-1	O=C(O)C1(C(=O)O)CCCCC1	O=C([O-])C1(C(=O)O)CCCCC1	mol31683	O=C(O)C1(C(=O)O)CCCCC1
3.8	OCHEM	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
4.4	OCHEM	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.75	QSARToolbox	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.76999998092651	QSARToolbox	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
3.83	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)O)CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
6.59	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCC1	O=C([O-])CC1(CC(=O)[O-])CCCC1	mol22588	O=C(O)CC1(CC(=O)O)CCCC1
2.05	OCHEM	-1	-2	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
2.35	OCHEM	-1	-2	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
2.9	OCHEM	-2	-3	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
4.43	OCHEM	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
5.8	OCHEM	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
6.21	AttenGpKa training set	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
2.06	AttenGpKa training set	-1	-2	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
3.25	AttenGpKa training set	-2	-3	O=C(O)c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1ccc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
4.73	AttenGpKa training set	-3	-4	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1ccc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol23116	O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
3.43	OCHEM	-1	-2	O=C([O-])C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O	O=C(O)C[C@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)[O-]	mol31684	O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
2.38	OCHEM	-1	-2	O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
5.81	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
3.51	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
4.44	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
5.8	OCHEM	0	-1	O=c1[nH][nH]c(=O)[nH]1	O=c1[n-]c(=O)[nH][nH]1,O=c1[n-][nH]c(=O)[nH]1	mol27515	O=c1[nH][nH]c(=O)[nH]1
5.80000019073486	QSARToolbox	0	-1	O=c1[nH][nH]c(=O)[nH]1	O=c1[n-]c(=O)[nH][nH]1,O=c1[n-][nH]c(=O)[nH]1	mol27515	O=c1[nH][nH]c(=O)[nH]1
4.42	OCHEM	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
4.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
9.14000034332275	QSARToolbox	-1	-2	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([O-])cc([N+](=O)[O-])c1[O-]	mol30639	O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1O
8.9	OCHEM	0	-1	[OH2+][C@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@H](O)CS,O[C@H](CS)[C@H]([OH2+])C[S-],O[C@H](C[S-])[C@H]([OH2+])CS	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	mol28212	O[C@H](CS)[C@H](O)CS
9.19999980926514	QSARToolbox	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
10.1000003814697	QSARToolbox	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
10.1	AttenGpKa training set	-1	-2	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	[O-][C@H](CS)[C@H]([O-])CS,[O-][C@H](CS)[C@H](O)C[S-],[O-][C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H](O)C[S-]	mol28212	O[C@H](CS)[C@H](O)CS
9.0	AttenGpKa training set	0	-1	[OH2+][C@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@H](O)CS,O[C@H](CS)[C@H]([OH2+])C[S-],O[C@H](C[S-])[C@H]([OH2+])CS	O[C@H](C[S-])[C@H](O)CS,O[C@H](C[S-])[C@H]([OH2+])C[S-],[O-][C@H](CS)[C@H](O)CS	mol28212	O[C@H](CS)[C@H](O)CS
-0.33	OCHEM	1	0	C[C@@H]([NH3+])S(=O)(=O)O	C[C@@H](N)S(=O)(=O)O,C[C@@H]([NH3+])S(=O)(=O)[O-]	mol31685	C[C@@H](N)S(=O)(=O)O
9.06	OCHEM	0	-1	C[C@@H](N)S(=O)(=O)O,C[C@@H]([NH3+])S(=O)(=O)[O-]	C[C@@H](N)S(=O)(=O)[O-]	mol31685	C[C@@H](N)S(=O)(=O)O
5.6	OCHEM	0	-1	Oc1c(Cl)cccc1Cc1cccc(Cl)c1O	[O-]c1c(Cl)cccc1Cc1cccc(Cl)c1O	mol19268	Oc1c(Cl)cccc1Cc1cccc(Cl)c1O
8.2	Baltruschat ChEMBL	-1	-2	[O-]c1c(Cl)cccc1Cc1cccc(Cl)c1O	[O-]c1c(Cl)cccc1Cc1cccc(Cl)c1[O-]	mol19268	Oc1c(Cl)cccc1Cc1cccc(Cl)c1O
2.36	OCHEM	0	-1	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])C(C[O-])([N+](=O)[O-])[N+](=O)[O-]	mol31686	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]
6.1100001335144	QSARToolbox	0	-1	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])C(C[O-])([N+](=O)[O-])[N+](=O)[O-]	mol31686	O=[N+]([O-])C(CO)([N+](=O)[O-])[N+](=O)[O-]
4.46	OCHEM	0	-1	O=C(O)C(CO)(CO)CO	O=C([O-])C(CO)(CO)CO	mol1769	O=C(O)C(CO)(CO)CO
1.48	OCHEM	0	-1	CC(Br)(Br)C(=O)O	CC(Br)(Br)C(=O)[O-]	mol1760	CC(Br)(Br)C(=O)O
3.69	OCHEM	0	-1	CCCC(CCC)(CCC(=O)O)C(=O)O	CCCC(CCC)(CCC(=O)[O-])C(=O)O,CCCC(CCC)(CCC(=O)O)C(=O)[O-]	mol31687	CCCC(CCC)(CCC(=O)O)C(=O)O
2.33	OCHEM	0	-1	O=C(O)[C@@H](Br)CBr	O=C([O-])[C@@H](Br)CBr	mol1761	O=C(O)[C@@H](Br)CBr
2.85	OCHEM	0	-1	O=C(O)[C@@H](Cl)CCl	O=C([O-])[C@@H](Cl)CCl	mol1763	O=C(O)[C@@H](Cl)CCl
3.13	OCHEM	0	-1	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C-](Oc1ccc(Cl)cc1Cl)C(=O)O,C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol31688	C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O
1.09	OCHEM	0	-1	O=C1C(=O)[C@H](Cl)C(=O)C(=O)[C@@H]1Cl	O=C1C(=O)C(Cl)C(=O)C(=O)[C-]1Cl	mol31689	O=C1C(=O)[C@H](Cl)C(=O)C(=O)[C@@H]1Cl
2.71	OCHEM	0	-1	O=C1CC(=O)C(=O)CC1=O	O=C1[CH-]C(=O)C(=O)CC1=O	mol31690	O=C1CC(=O)C(=O)CC1=O
3.72	OCHEM	0	-1	CC[C@@H](NC(C)=O)C(=O)O	CC[C@@H](NC(C)=O)C(=O)[O-],CC[C@@H]([N-]C(C)=O)C(=O)O	mol31691	CC[C@@H](NC(C)=O)C(=O)O
4.05	OCHEM	0	-1	O=C(O)Cc1ccccc1Br	O=C([O-])Cc1ccccc1Br	mol1241	O=C(O)Cc1ccccc1Br
4.5	QSARToolbox	0	-1	O=C(O)Cc1ccccc1Br	O=C([O-])Cc1ccccc1Br	mol1241	O=C(O)Cc1ccccc1Br
11.1	OCHEM	0	-1	CC(=O)[C@@H]1CCCCC1=O	[CH2-]C(=O)[C@@H]1CCCCC1=O,CC(=O)[C@@H]1CCC[CH-]C1=O,CC(=O)[C-]1CCCCC1=O	mol31692	CC(=O)[C@@H]1CCCCC1=O
4.72	OCHEM	0	-1	C=CC[C@H](C)C(=O)O	C=CC[C@H](C)C(=O)[O-]	mol31693	C=CC[C@H](C)C(=O)O
3.56	OCHEM	1	0	[NH3+][C@@H]1CCCC[C@@H]1C(=O)O,N[C@@H]1CCCC[C@@H]1C(O)=[OH+]	[NH3+][C@@H]1CCCC[C@@H]1C(=O)[O-],N[C@@H]1CCCC[C@@H]1C(=O)O	mol31694	N[C@@H]1CCCC[C@@H]1C(=O)O
10.21	OCHEM	0	-1	[NH3+][C@@H]1CCCC[C@@H]1C(=O)[O-],N[C@@H]1CCCC[C@@H]1C(=O)O	N[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol31694	N[C@@H]1CCCC[C@@H]1C(=O)O
2.35	OCHEM	0	-1	Nc1ccc2ccccc2c1S(=O)(=O)O,[NH3+]c1ccc2ccccc2c1S(=O)(=O)[O-]	Nc1ccc2ccccc2c1S(=O)(=O)[O-]	mol5289	Nc1ccc2ccccc2c1S(=O)(=O)O
2.34999990463257	QSARToolbox	0	-1	Nc1ccc2ccccc2c1S(=O)(=O)O,[NH3+]c1ccc2ccccc2c1S(=O)(=O)[O-]	Nc1ccc2ccccc2c1S(=O)(=O)[O-]	mol5289	Nc1ccc2ccccc2c1S(=O)(=O)O
2.09	OCHEM	1	0	C[C@@H]([OH2+])[C@@H](N)C(=O)O,C[C@@H](O)[C@@H]([NH3+])C(=O)O,C[C@@H](O)[C@@H](N)C(O)=[OH+]	C[C@@H](O)[C@@H](N)C(=O)O,C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	mol31695	C[C@@H](O)[C@@H](N)C(=O)O
9.1	OCHEM	0	-1	C[C@@H](O)[C@@H](N)C(=O)O,C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	C[C@@H](O)[C@@H](N)C(=O)[O-],C[C@@H]([O-])[C@@H](N)C(=O)O	mol31695	C[C@@H](O)[C@@H](N)C(=O)O
1.8	OCHEM	1	0	CC(C)(S)[C@@H]([NH3+])C(=O)O	CC(C)(S)[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)O,CC(C)([S-])[C@@H]([NH3+])C(=O)O	mol706	CC(C)(S)[C@@H](N)C(=O)O
10.5	OCHEM	-1	-2	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-],CC(C)([S-])[C@@H](N)C(=O)O	CC(C)([S-])[C@@H](N)C(=O)[O-]	mol706	CC(C)(S)[C@@H](N)C(=O)O
7.83	OCHEM	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)O,CC(C)([S-])[C@@H]([NH3+])C(=O)O	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-],CC(C)([S-])[C@@H](N)C(=O)O	mol706	CC(C)(S)[C@@H](N)C(=O)O
7.9	OCHEM	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)O,CC(C)([S-])[C@@H]([NH3+])C(=O)O	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-],CC(C)([S-])[C@@H](N)C(=O)O	mol706	CC(C)(S)[C@@H](N)C(=O)O
8.53	Baltruschat ChEMBL	0	-1	CC(C)(S)[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)O,CC(C)([S-])[C@@H]([NH3+])C(=O)O	CC(C)([S-])[C@@H]([NH3+])C(=O)[O-],CC(C)(S)[C@@H](N)C(=O)[O-],CC(C)([S-])[C@@H](N)C(=O)O	mol706	CC(C)(S)[C@@H](N)C(=O)O
2.22	OCHEM	1	0	[NH3+][C@H](CC[S-])C(O)=[OH+],[NH3+][C@H](CCS)C(=O)O,N[C@H](CCS)C(O)=[OH+]	N[C@H](CC[S-])C(O)=[OH+],[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	mol31696	N[C@H](CCS)C(=O)O
10.86	OCHEM	-1	-2	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	N[C@H](CC[S-])C(=O)[O-]	mol31696	N[C@H](CCS)C(=O)O
8.87	OCHEM	0	-1	N[C@H](CC[S-])C(O)=[OH+],[NH3+][C@H](CC[S-])C(=O)O,[NH3+][C@H](CCS)C(=O)[O-],N[C@H](CCS)C(=O)O	N[C@H](CCS)C(=O)[O-],N[C@H](CC[S-])C(=O)O,[NH3+][C@H](CC[S-])C(=O)[O-]	mol31696	N[C@H](CCS)C(=O)O
3.7	OCHEM	0	-1	Nc1cc(S(=O)(=O)O)c2ccccc2c1,[NH3+]c1cc(S(=O)(=O)[O-])c2ccccc2c1	Nc1cc(S(=O)(=O)[O-])c2ccccc2c1	mol5290	Nc1cc(S(=O)(=O)O)c2ccccc2c1
3.70000004768372	QSARToolbox	0	-1	Nc1cc(S(=O)(=O)O)c2ccccc2c1,[NH3+]c1cc(S(=O)(=O)[O-])c2ccccc2c1	Nc1cc(S(=O)(=O)[O-])c2ccccc2c1	mol5290	Nc1cc(S(=O)(=O)O)c2ccccc2c1
3.79	OCHEM	0	-1	Nc1ccc2cc(S(=O)(=O)O)ccc2c1,[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1	Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1	mol5292	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
3.74000000953674	QSARToolbox	0	-1	Nc1ccc2cc(S(=O)(=O)O)ccc2c1,[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1	Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1	mol5292	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
3.74	AttenGpKa training set	0	-1	Nc1ccc2cc(S(=O)(=O)O)ccc2c1,[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1	Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1	mol5292	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
4.46	OCHEM	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
4.4615	OCHEM	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
4.46999979019165	QSARToolbox	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
4.07	AttenGpKa training set	0	-1	CC(C)(NC(N)=O)C(=O)O	CC(C)(NC(N)=O)C(=O)[O-],CC(C)([N-]C(N)=O)C(=O)O,CC(C)(NC([NH-])=O)C(=O)O	mol29319	CC(C)(NC(N)=O)C(=O)O
3.15	OCHEM	1	0	CC[C@@H](NC(=O)CN)C(O)=[OH+],CC[C@@H](NC(=O)C[NH3+])C(=O)O,CC[C@@H](NC(=[OH+])CN)C(=O)O	CC[C@@H](NC(=O)CN)C(=O)O,CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol31697	CC[C@@H](NC(=O)CN)C(=O)O
8.33	OCHEM	0	-1	CC[C@@H](NC(=O)CN)C(=O)O,CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@@H]([N-]C(=O)CN)C(=O)O,CC[C@@H](NC(=O)CN)C(=O)[O-]	mol31697	CC[C@@H](NC(=O)CN)C(=O)O
2.29	OCHEM	1	0	CC[C@@H](N)C(O)=[OH+],CC[C@@H]([NH3+])C(=O)O	CC[C@@H](N)C(=O)O,CC[C@@H]([NH3+])C(=O)[O-]	mol31698	CC[C@@H](N)C(=O)O
9.83	OCHEM	0	-1	CC[C@@H](N)C(=O)O,CC[C@@H]([NH3+])C(=O)[O-]	CC[C@@H](N)C(=O)[O-]	mol31698	CC[C@@H](N)C(=O)O
2.34	OCHEM	1	0	CCCC[C@@H](N)C(O)=[OH+],CCCC[C@@H]([NH3+])C(=O)O	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	mol31699	CCCC[C@@H](N)C(=O)O
9.83	OCHEM	0	-1	CCCC[C@@H]([NH3+])C(=O)[O-],CCCC[C@@H](N)C(=O)O	CCCC[C@@H](N)C(=O)[O-]	mol31699	CCCC[C@@H](N)C(=O)O
2.32	OCHEM	1	0	CCC[C@@H]([NH3+])C(=O)O,CCC[C@@H](N)C(O)=[OH+]	CCC[C@@H](N)C(=O)O,CCC[C@@H]([NH3+])C(=O)[O-]	mol31700	CCC[C@@H](N)C(=O)O
9.81	OCHEM	0	-1	CCC[C@@H](N)C(=O)O,CCC[C@@H]([NH3+])C(=O)[O-]	CCC[C@@H](N)C(=O)[O-]	mol31700	CCC[C@@H](N)C(=O)O
2.21	OCHEM	0	-1	O=C(O)[C@@H](Br)c1ccccc1	O=C([O-])[C@@H](Br)c1ccccc1	mol2112	O=C(O)[C@@H](Br)c1ccccc1
2.97	OCHEM	0	-1	C[C@@H](Br)C(=O)O	C[C@@H](Br)C(=O)[O-]	mol31701	C[C@@H](Br)C(=O)O
2.54	OCHEM	0	-1	C=C[C@@H](Cl)C(=O)O	C=C[C@@H](Cl)C(=O)[O-]	mol1861	C=C[C@@H](Cl)C(=O)O
2.59	OCHEM	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H]([O-])[C@H](Cl)C(=O)O,C[C@H](O)[C@H](Cl)C(=O)[O-],C[C@H](O)[C-](Cl)C(=O)O	mol31702	C[C@H](O)[C@H](Cl)C(=O)O
2.86	OCHEM	0	-1	CC[C@@H](Cl)C(=O)O	CC[C-](Cl)C(=O)O,CC[C@@H](Cl)C(=O)[O-]	mol31703	CC[C@@H](Cl)C(=O)O
4.23	OCHEM	0	-1	O=C(O)/C=C/c1ccccc1Cl	O=C([O-])/C=C/c1ccccc1Cl	mol1263	O=C(O)/C=C/c1ccccc1Cl
4.41	Hunt	0	-1	O=C(O)/C=C/c1ccccc1Cl	O=C([O-])/C=C/c1ccccc1Cl	mol1263	O=C(O)/C=C/c1ccccc1Cl
4.32	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1Cl	O=C([O-])/C=C/c1ccccc1Cl	mol1263	O=C(O)/C=C/c1ccccc1Cl
2.84	OCHEM	0	-1	C[C@H](Cl)C(=O)O	C[C-](Cl)C(=O)O,C[C@H](Cl)C(=O)[O-]	mol31704	C[C@H](Cl)C(=O)O
2.8	OCHEM	0	-1	C[C@H](Cl)C(=O)O	C[C-](Cl)C(=O)O,C[C@H](Cl)C(=O)[O-]	mol31704	C[C@H](Cl)C(=O)O
2.29	OCHEM	0	-1	C[C@@](C#[NH+])(C(=O)[O-])c1ccccc1,C[C@@](C#N)(C(=O)O)c1ccccc1	C[C@@](C#N)(C(=O)[O-])c1ccccc1	mol31705	C[C@@](C#N)(C(=O)O)c1ccccc1
3.14	OCHEM	0	-1	N#Cc1ccccc1C(=O)O	N#Cc1ccccc1C(=O)[O-]	mol879	N#Cc1ccccc1C(=O)O
3.14000010490417	QSARToolbox	0	-1	N#Cc1ccccc1C(=O)O	N#Cc1ccccc1C(=O)[O-]	mol879	N#Cc1ccccc1C(=O)O
3.11	AttenGpKa training set	0	-1	N#Cc1ccccc1C(=O)O	N#Cc1ccccc1C(=O)[O-]	mol879	N#Cc1ccccc1C(=O)O
2.37	OCHEM	0	-1	C[C@@H](C#N)C(=O)O,C[C@@H](C#[NH+])C(=O)[O-]	C[C-](C#N)C(=O)O,C[C@@H](C#N)C(=O)[O-]	mol31706	C[C@@H](C#N)C(=O)O
3.53	OCHEM	0	-1	C[C@@](O)(C(=O)O)c1ccccc1	C[C@@](O)(C(=O)[O-])c1ccccc1,C[C@@]([O-])(C(=O)O)c1ccccc1	mol31707	C[C@@](O)(C(=O)O)c1ccccc1
4.12	OCHEM	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol1801	O=C(O)[C@H](CO)c1ccccc1
3.53	Hunt	0	-1	O=C(O)[C@H](CO)c1ccccc1	O=C([O-])[C@H](CO)c1ccccc1	mol1801	O=C(O)[C@H](CO)c1ccccc1
3.86	OCHEM	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol3054	C[C@@H](O)C(=O)O
3.861	OCHEM	0	-1	C[C@@H](O)C(=O)O	C[C@@H](O)C(=O)[O-]	mol3054	C[C@@H](O)C(=O)O
3.11	OCHEM	0	-1	C[C@@H](I)C(=O)O	C[C@@H](I)C(=O)[O-]	mol31708	C[C@@H](I)C(=O)O
3.53	OCHEM	0	-1	CC[C@@H](S)C(=O)O,CC[C@@H]([S-])C(O)=[OH+]	CC[C@@H]([S-])C(=O)O,CC[C@@H](S)C(=O)[O-]	mol31709	CC[C@@H](S)C(=O)O
4.32	OCHEM	0	-1	C[C@H]([S-])C(O)=[OH+],C[C@H](S)C(=O)O	C[C@H]([S-])C(=O)O,C[C@H](S)C(=O)[O-]	mol31710	C[C@H](S)C(=O)O
11.35	OCHEM	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
11.22	OCHEM	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
11.21	AttenGpKa training set	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
4.76	OCHEM	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol1491	CC[C@@H](C)C(=O)O
4.81	OCHEM	0	-1	CC[C@@H](C)C(=O)O	CC[C@@H](C)C(=O)[O-]	mol1491	CC[C@@H](C)C(=O)O
3.53	OCHEM	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol31711	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O
4.78	OCHEM	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol31712	CCC[C@@H](C)C(=O)O
4.79	OCHEM	0	-1	CCC[C@@H](C)C(=O)O	CCC[C@@H](C)C(=O)[O-]	mol31712	CCC[C@@H](C)C(=O)O
4.15	OCHEM	0	-1	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]	O=C([O-])/C=C/c1ccccc1[N+](=O)[O-]	mol1282	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]
4.12	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]	O=C([O-])/C=C/c1ccccc1[N+](=O)[O-]	mol1282	O=C(O)/C=C/c1ccccc1[N+](=O)[O-]
4.0	OCHEM	0	-1	O=C(O)Cc1ccccc1[N+](=O)[O-]	O=C([O-])Cc1ccccc1[N+](=O)[O-]	mol1278	O=C(O)Cc1ccccc1[N+](=O)[O-]
4.004	OCHEM	0	-1	O=C(O)Cc1ccccc1[N+](=O)[O-]	O=C([O-])Cc1ccccc1[N+](=O)[O-]	mol1278	O=C(O)Cc1ccccc1[N+](=O)[O-]
2.79	OCHEM	0	-1	C[C@H](C(=O)O)[N+](=O)[O-]	C[C@H](C(=O)[O-])[N+](=O)[O-],C[C-](C(=O)O)[N+](=O)[O-]	mol31713	C[C@H](C(=O)O)[N+](=O)[O-]
3.69	OCHEM	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol31714	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1
4.38	OCHEM	0	-1	C[C@H](C(=O)O)c1ccccc1	C[C@H](C(=O)[O-])c1ccccc1,C[C-](C(=O)O)c1ccccc1	mol31715	C[C@H](C(=O)O)c1ccccc1
4.23000001907349	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccccc1	C[C@H](C(=O)[O-])c1ccccc1,C[C-](C(=O)O)c1ccccc1	mol31715	C[C@H](C(=O)O)c1ccccc1
1.99	OCHEM	-1	-2	C[C-](C(=O)O)S(=O)(=O)O,C[C@H](C(=O)O)S(=O)(=O)[O-],C[C@H](C(=O)[O-])S(=O)(=O)O	C[C@H](C(=O)[O-])S(=O)(=O)[O-],C[C-](C(=O)O)S(=O)(=O)[O-],C[C-](C(=O)[O-])S(=O)(=O)O	mol31716	C[C@H](C(=O)O)S(=O)(=O)O
2.34	OCHEM	0	-1	O=C(O)[C@@H](O)C(Cl)(Cl)Cl	O=C(O)[C@@H]([O-])C(Cl)(Cl)Cl,O=C(O)[C-](O)C(Cl)(Cl)Cl,O=C([O-])[C@@H](O)C(Cl)(Cl)Cl	mol31717	O=C(O)[C@@H](O)C(Cl)(Cl)Cl
3.06	OCHEM	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
3.02	OCHEM	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
3.20000004768372	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
2.92000007629395	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
3.01999998092651	QSARToolbox	0	-1	O=C(O)CC(F)(F)F	O=C([O-])CC(F)(F)F	mol17833	O=C(O)CC(F)(F)F
3.17	OCHEM	0	-1	O=C(O)C=C(F)F	O=C([O-])C=C(F)F	mol31718	O=C(O)C=C(F)F
3.17000007629395	QSARToolbox	0	-1	O=C(O)C=C(F)F	O=C([O-])C=C(F)F	mol31718	O=C(O)C=C(F)F
4.22	OCHEM	0	-1	O=C(O)CCC(CC(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(CC(=O)O)(c1ccccc1)c1ccccc1,O=C([O-])CC(CCC(=O)O)(c1ccccc1)c1ccccc1	mol31719	O=C(O)CCC(CC(=O)O)(c1ccccc1)c1ccccc1
5.3	OCHEM	0	-1	Nc1cc(N)cc(C(=O)O)c1,Nc1cc([NH3+])cc(C(=O)[O-])c1	Nc1cc(N)cc(C(=O)[O-])c1	mol22696	Nc1cc(N)cc(C(=O)O)c1
5.13000011444092	QSARToolbox	0	-1	Nc1cc(N)cc(C(=O)O)c1,Nc1cc([NH3+])cc(C(=O)[O-])c1	Nc1cc(N)cc(C(=O)[O-])c1	mol22696	Nc1cc(N)cc(C(=O)O)c1
5.13	AttenGpKa training set	0	-1	Nc1cc(N)cc(C(=O)O)c1,Nc1cc([NH3+])cc(C(=O)[O-])c1	Nc1cc(N)cc(C(=O)[O-])c1	mol22696	Nc1cc(N)cc(C(=O)O)c1
4.58	OCHEM	0	-1	O=C(O)CCc1ccccc1Cl	O=C([O-])CCc1ccccc1Cl	mol2125	O=C(O)CCc1ccccc1Cl
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1ccccc1Cl	O=C([O-])CCc1ccccc1Cl	mol2125	O=C(O)CCc1ccccc1Cl
4.5	OCHEM	0	-1	O=C(O)CCc1ccccc1[N+](=O)[O-]	O=C([O-])CCc1ccccc1[N+](=O)[O-]	mol1281	O=C(O)CCc1ccccc1[N+](=O)[O-]
4.504	Hunt	0	-1	O=C(O)CCc1ccccc1[N+](=O)[O-]	O=C([O-])CCc1ccccc1[N+](=O)[O-]	mol1281	O=C(O)CCc1ccccc1[N+](=O)[O-]
4.66	OCHEM	0	-1	Cc1ccccc1CCC(=O)O	Cc1ccccc1CCC(=O)[O-]	mol2093	Cc1ccccc1CCC(=O)O
4.65999984741211	QSARToolbox	0	-1	Cc1ccccc1CCC(=O)O	Cc1ccccc1CCC(=O)[O-]	mol2093	Cc1ccccc1CCC(=O)O
4.59	OCHEM	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
4.58	OCHEM	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
4.57999992370606	QSARToolbox	0	-1	O=C(O)CCc1cccc(Cl)c1	O=C([O-])CCc1cccc(Cl)c1	mol1262	O=C(O)CCc1cccc(Cl)c1
4.68	OCHEM	0	-1	Cc1cccc(CCC(=O)O)c1	Cc1cccc(CCC(=O)[O-])c1	mol2095	Cc1cccc(CCC(=O)O)c1
4.67999982833862	QSARToolbox	0	-1	Cc1cccc(CCC(=O)O)c1	Cc1cccc(CCC(=O)[O-])c1	mol2095	Cc1cccc(CCC(=O)O)c1
4.46	OCHEM	0	-1	O=C(O)CCSCc1ccccc1	O=C([O-])CCSCc1ccccc1	mol1309	O=C(O)CCSCc1ccccc1
4.46000003814697	QSARToolbox	0	-1	O=C(O)CCSCc1ccccc1	O=C([O-])CCSCc1ccccc1	mol1309	O=C(O)CCSCc1ccccc1
4.0	OCHEM	0	-1	CC(=O)Oc1cccc(C(=O)O)c1	CC(=O)Oc1cccc(C(=O)[O-])c1	mol1735	CC(=O)Oc1cccc(C(=O)O)c1
3.89000010490417	QSARToolbox	0	-1	CC(=O)Oc1cccc(C(=O)O)c1	CC(=O)Oc1cccc(C(=O)[O-])c1	mol1735	CC(=O)Oc1cccc(C(=O)O)c1
4.02	OCHEM	1	0	CC[C@H]([NH3+])CC(=O)O,CC[C@H](N)CC(O)=[OH+]	CC[C@H]([NH3+])CC(=O)[O-],CC[C@H](N)CC(=O)O	mol31720	CC[C@H](N)CC(=O)O
10.4	OCHEM	0	-1	CC[C@H]([NH3+])CC(=O)[O-],CC[C@H](N)CC(=O)O	CC[C@H](N)CC(=O)[O-]	mol31720	CC[C@H](N)CC(=O)O
4.05	OCHEM	0	-1	C[C@@H](Cl)CC(=O)O	C[C@@H](Cl)CC(=O)[O-]	mol1751	C[C@@H](Cl)CC(=O)O
4.29	OCHEM	0	-1	O=C(O)/C=C/c1cccc(Cl)c1	O=C([O-])/C=C/c1cccc(Cl)c1	mol1264	O=C(O)/C=C/c1cccc(Cl)c1
4.8	Baltruschat ChEMBL	0	-1	O=C(O)/C=C/c1cccc(Cl)c1	O=C([O-])/C=C/c1cccc(Cl)c1	mol1264	O=C(O)/C=C/c1cccc(Cl)c1
3.12	OCHEM	0	-1	O=C(O)[C@H](O)CCl	O=C([O-])[C@H](O)CCl	mol1754	O=C(O)[C@H](O)CCl
3.24	OCHEM	0	-1	O=C(O)[C@H](O)c1cccc(Cl)c1	O=C([O-])[C@H](O)c1cccc(Cl)c1	mol2141	O=C(O)[C@H](O)c1cccc(Cl)c1
4.28	OCHEM	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
4.585	OCHEM	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
4.28000020980835	QSARToolbox	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
5.32999992370606	QSARToolbox	-1	-2	CCC(CC(=O)[O-])CC(=O)O	CCC(CC(=O)[O-])CC(=O)[O-]	mol22554	CCC(CC(=O)O)CC(=O)O
4.29	AttenGpKa training set	0	-1	CCC(CC(=O)O)CC(=O)O	CCC(CC(=O)[O-])CC(=O)O	mol22554	CCC(CC(=O)O)CC(=O)O
6.33	AttenGpKa training set	-1	-2	CCC(CC(=O)[O-])CC(=O)O	CCC(CC(=O)[O-])CC(=O)[O-]	mol22554	CCC(CC(=O)O)CC(=O)O
3.49	OCHEM	0	-1	C[C@@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol31721	C[C@@H]1CCCC(CC(=O)O)(CC(=O)O)C1
3.79	OCHEM	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol31722	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1
4.77	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol1851	CC[C@@H](C)CC(=O)O
4.766	OCHEM	0	-1	CC[C@@H](C)CC(=O)O	CC[C@@H](C)CC(=O)[O-]	mol1851	CC[C@@H](C)CC(=O)O
4.4	OCHEM	0	-1	O=C(O)C[C@@H](O)c1ccccc1	O=C([O-])C[C@@H](O)c1ccccc1,O=C(O)C[C@@H]([O-])c1ccccc1	mol31723	O=C(O)C[C@@H](O)c1ccccc1
9.07	OCHEM	-1	-2	O=S(=O)([O-])c1cccc(O)c1,O=S(=O)(O)c1cccc([O-])c1	O=S(=O)([O-])c1cccc([O-])c1	mol30589	O=S(=O)(O)c1cccc(O)c1
9.06999969482422	QSARToolbox	-1	-2	O=S(=O)([O-])c1cccc(O)c1,O=S(=O)(O)c1cccc([O-])c1	O=S(=O)([O-])c1cccc([O-])c1	mol30589	O=S(=O)(O)c1cccc(O)c1
9.29	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cccc(O)c1,O=S(=O)(O)c1cccc([O-])c1	O=S(=O)([O-])c1cccc([O-])c1	mol30589	O=S(=O)(O)c1cccc(O)c1
1.6	OCHEM	1	0	N[C@H](CC(F)(F)F)C(O)=[OH+],[NH3+][C@H](CC(F)(F)F)C(=O)O	N[C@H](CC(F)(F)F)C(=O)O,[NH3+][C@H](CC(F)(F)F)C(=O)[O-]	mol31724	N[C@H](CC(F)(F)F)C(=O)O
8.17	OCHEM	0	-1	N[C@H](CC(F)(F)F)C(=O)O,[NH3+][C@H](CC(F)(F)F)C(=O)[O-]	N[C@H](CC(F)(F)F)C(=O)[O-]	mol31724	N[C@H](CC(F)(F)F)C(=O)O
2.76	OCHEM	1	0	N[C@@H](CC(O)=[OH+])C(F)(F)F,[NH3+][C@@H](CC(=O)O)C(F)(F)F	N[C@@H](CC(=O)O)C(F)(F)F,[NH3+][C@@H](CC(=O)[O-])C(F)(F)F	mol31725	N[C@@H](CC(=O)O)C(F)(F)F
3.35	OCHEM	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.155	OCHEM	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.15999984741211	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.17000007629395	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.15000009536743	QSARToolbox	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
4.16	AttenGpKa training set	0	-1	O=C(O)CCC(F)(F)F	O=C([O-])CCC(F)(F)F	mol22281	O=C(O)CCC(F)(F)F
3.15	OCHEM	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.34999990463257	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.48000001907349	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.15000009536743	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)F	O=C([O-])/C=C/C(F)(F)F	mol31726	O=C(O)/C=C/C(F)(F)F
3.23	OCHEM	0	-1	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])/C=C/C(F)(F)C(F)(F)C(F)(F)F	mol31727	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F
3.23000001907349	QSARToolbox	0	-1	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])/C=C/C(F)(F)C(F)(F)C(F)(F)F	mol31727	O=C(O)/C=C/C(F)(F)C(F)(F)C(F)(F)F
4.18	OCHEM	0	-1	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F	O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)F	mol22486	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
4.17999982833862	QSARToolbox	0	-1	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F	O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)F	mol22486	O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
10.4	OCHEM	0	-1	Cc1cc([O-])c(C)cc1[NH3+],Cc1cc(O)c(C)cc1N	Cc1cc([O-])c(C)cc1N	mol31728	Cc1cc(O)c(C)cc1N
5.28	OCHEM	1	0	Cc1cc(O)c(C)cc1[NH3+]	Cc1cc([O-])c(C)cc1[NH3+],Cc1cc(O)c(C)cc1N	mol31728	Cc1cc(O)c(C)cc1N
3.97	OCHEM	1	0	C[C@H](N)CCC(O)=[OH+],C[C@H]([NH3+])CCC(=O)O	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	mol31729	C[C@H](N)CCC(=O)O
10.46	OCHEM	0	-1	C[C@H]([NH3+])CCC(=O)[O-],C[C@H](N)CCC(=O)O	C[C@H](N)CCC(=O)[O-]	mol31729	C[C@H](N)CCC(=O)O
1.6	OCHEM	0	-1	O=C(O)c1ccc(Cl)cc1C(=O)O	O=C([O-])c1cc(Cl)ccc1C(=O)O,O=C([O-])c1ccc(Cl)cc1C(=O)O	mol31730	O=C(O)c1ccc(Cl)cc1C(=O)O
4.41	OCHEM	0	-1	O=C(O)/C=C/c1ccc(Cl)cc1	O=C([O-])/C=C/c1ccc(Cl)cc1	mol2128	O=C(O)/C=C/c1ccc(Cl)cc1
3.26	OCHEM	0	-1	C[C@@H](Oc1ccc(Cl)cc1)C(=O)O	C[C-](Oc1ccc(Cl)cc1)C(=O)O,C[C@@H](Oc1ccc(Cl)cc1)C(=O)[O-]	mol31731	C[C@@H](Oc1ccc(Cl)cc1)C(=O)O
4.44	OCHEM	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
2.42000007629395	QSARToolbox	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
4.44000005722046	QSARToolbox	0	-1	N#CCCCC(=O)O	N#CCCCC(=O)[O-]	mol22208	N#CCCCC(=O)O
4.3	OCHEM	0	-1	C/C(O)=C/CC(=O)O	C/C(O)=C/CC(=O)[O-]	mol31732	C/C(O)=C/CC(=O)O
4.39	OCHEM	0	-1	CC(C)c1ccc(CC(=O)O)cc1	CC(C)c1ccc(CC(=O)[O-])cc1	mol1123	CC(C)c1ccc(CC(=O)O)cc1
4.3899998664856	QSARToolbox	0	-1	CC(C)c1ccc(CC(=O)O)cc1	CC(C)c1ccc(CC(=O)[O-])cc1	mol1123	CC(C)c1ccc(CC(=O)O)cc1
4.05	OCHEM	0	-1	O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1	O=C([O-])/C=C/c1ccc([N+](=O)[O-])cc1	mol23394	O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
7.15	OCHEM	0	-1	O=[N+]([O-])c1cc[14c](O)cc1	O=[N+]([O-])c1cc[14c]([O-])cc1	mol31733	O=[N+]([O-])c1cc[14c](O)cc1
4.5	OCHEM	0	-1	O=C(O)CCCC(F)(F)F	O=C([O-])CCCC(F)(F)F	mol22325	O=C(O)CCCC(F)(F)F
4.49	OCHEM	0	-1	O=C(O)CCCC(F)(F)F	O=C([O-])CCCC(F)(F)F	mol22325	O=C(O)CCCC(F)(F)F
2.74	OCHEM	1	0	[NH3+]c1ccc(O)c(C(=O)O)c1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
5.84	OCHEM	0	-1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	[NH3+]c1ccc([O-])c(C(=O)[O-])c1,Nc1ccc([O-])c(C(=O)O)c1,Nc1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c(C(=O)O)c1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
6.0	AttenGpKa training set	0	-1	Nc1ccc(O)c(C(=O)O)c1,[NH3+]c1ccc([O-])c(C(=O)O)c1,[NH3+]c1ccc(O)c(C(=O)[O-])c1	[NH3+]c1ccc([O-])c(C(=O)[O-])c1,Nc1ccc([O-])c(C(=O)O)c1,Nc1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
13.9	AttenGpKa training set	-1	-2	[NH3+]c1ccc([O-])c(C(=O)[O-])c1,Nc1ccc([O-])c(C(=O)O)c1,Nc1ccc(O)c(C(=O)[O-])c1	Nc1ccc([O-])c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
7.45	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.48	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.3	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.5	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.85	OCHEM	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.19	OCHEM	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.2	Baltruschat ChEMBL	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.49	Baltruschat ChEMBL	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.4	Baltruschat ChEMBL	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.26	Baltruschat ChEMBL	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.30000019073486	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.21000003814697	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.7700004577637	QSARToolbox	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.34999990463257	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.34000015258789	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.40999984741211	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
8.47999954223633	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.23000001907349	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.6000003814697	QSARToolbox	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.44999980926514	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.48000001907349	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.44000005722046	QSARToolbox	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
11.96	AttenGpKa training set	-1	-2	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.535	AttenGpKa training set	0	-1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol599	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
4.8	OCHEM	0	-1	CC(C)=CCCC(=O)O	CC(C)=CCCC(=O)[O-]	mol22238	CC(C)=CCCC(=O)O
4.80000019073486	QSARToolbox	0	-1	CC(C)=CCCC(=O)O	CC(C)=CCCC(=O)[O-]	mol22238	CC(C)=CCCC(=O)O
8.01	OCHEM	0	-1	C[C@@]1(c2ccccc2)CNC(=O)NC1=O	C[C@@]1(c2ccccc2)C[N-]C(=O)NC1=O,C[C@@]1(c2ccccc2)CNC(=O)[N-]C1=O	mol31734	C[C@@]1(c2ccccc2)CNC(=O)NC1=O
3.14	OCHEM	0	-1	O=[N+]([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1	O=[N+]([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1	mol31735	O=[N+]([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
3.41	OCHEM	0	-1	O=S(=O)([O-])c1cc(/N=N/c2ccccc2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(/N=N/c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(/N=N/c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(/N=[NH+]/c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccccc2)c([O-])c2ncccc12	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(/N=N/c2ccccc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccccc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccccc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccc2)c([O-])c2ncccc12	mol31736	O=S(=O)(O)c1cc(/N=N/c2ccccc2)c(O)c2ncccc12
0.68	OCHEM	-2	-3	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.17	OCHEM	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.18	OCHEM	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.6	OCHEM	-4	-5	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.2	OCHEM	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.66	OCHEM	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
5.4	OCHEM	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.15	Baltruschat ChEMBL	0	-1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.30999994277954	QSARToolbox	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.19000005722046	QSARToolbox	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.39999997615814	QSARToolbox	0	-1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
0.800000011920929	QSARToolbox	-2	-3	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.25999999046326	QSARToolbox	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.51999998092651	QSARToolbox	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
4.78	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.4	AttenGpKa training set	0	-1	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.19	AttenGpKa training set	-3	-4	O=C([O-])c1c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.31	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
5.89	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.96	AttenGpKa training set	-5	-6	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol11651	O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.8	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.3	OCHEM	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.7	OCHEM	-3	-4	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.5	OCHEM	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
5.5	OCHEM	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.0	OCHEM	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.93	Baltruschat ChEMBL	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
1.79999995231628	QSARToolbox	-2	-3	O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)O	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.73000001907349	QSARToolbox	-3	-4	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
5.25	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.73	AttenGpKa training set	-3	-4	O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)O	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
6.46	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
3.97	AttenGpKa training set	-4	-5	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1C(=O)[O-],O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol18311	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
2.55	OCHEM	0	-1	O=S(=O)(O)c1ccccc1	O=S(=O)([O-])c1ccccc1	mol28307	O=S(=O)(O)c1ccccc1
2.54999995231628	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1	O=S(=O)([O-])c1ccccc1	mol28307	O=S(=O)(O)c1ccccc1
2.55	OCHEM	0	-1	O=C(O)C[C@@H](Br)C(=O)O	O=C(O)C[C@@H](Br)C(=O)[O-],O=C([O-])C[C@@H](Br)C(=O)O	mol31737	O=C(O)C[C@@H](Br)C(=O)O
6.78	OCHEM	0	-1	Oc1nc(O)nc(O)n1,[O-]c1nc(O)[nH+]c(O)n1	[O-]c1nc(O)nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
6.88000011444092	QSARToolbox	0	-1	Oc1nc(O)nc(O)n1,[O-]c1nc(O)[nH+]c(O)n1	[O-]c1nc(O)nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
11.3999996185303	QSARToolbox	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
6.7	AttenGpKa training set	0	-1	Oc1nc(O)nc(O)n1,[O-]c1nc(O)[nH+]c(O)n1	[O-]c1nc(O)nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
10.6	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
14.0	AttenGpKa training set	-2	-3	[O-]c1nc([O-])nc(O)n1	[O-]c1nc([O-])nc([O-])n1	mol2530	Oc1nc(O)nc(O)n1
10.1	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(O)n1	[O-]c1nc([O-])nc(O)n1	mol2530	Oc1nc(O)nc(O)n1
2.37	OCHEM	0	-1	N#C[C@H](C(=O)O)C1CCCCC1,[NH+]#C[C@H](C(=O)[O-])C1CCCCC1	N#C[C@H](C(=O)[O-])C1CCCCC1,N#C[C-](C(=O)O)C1CCCCC1	mol31738	N#C[C@H](C(=O)O)C1CCCCC1
3.49	OCHEM	0	-1	O=C(O)CSC1CCCCC1	O=C([O-])CSC1CCCCC1	mol22386	O=C(O)CSC1CCCCC1
3.49000000953674	QSARToolbox	0	-1	O=C(O)CSC1CCCCC1	O=C([O-])CSC1CCCCC1	mol22386	O=C(O)CSC1CCCCC1
1.1	OCHEM	0	-1	O=C(O)C(=O)[C@@H](O)C(=O)O	O=C(O)C(=O)[C@@H](O)C(=O)[O-],O=C([O-])C(=O)[C@@H](O)C(=O)O,O=C(O)C(=O)[C@@H]([O-])C(=O)O,O=C(O)C(=O)[C-](O)C(=O)O	mol31739	O=C(O)C(=O)[C@@H](O)C(=O)O
9.48	OCHEM	0	-1	CCOC(=O)CCS	CCOC(=O)CC[S-]	mol9446	CCOC(=O)CCS
3.14	OCHEM	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
2.43	OCHEM	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
2.10999989509583	QSARToolbox	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
7.42999982833862	QSARToolbox	-1	-2	CCCC(CC)(C(=O)[O-])C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)[O-]	mol22567	CCCC(CC)(C(=O)O)C(=O)O
2.15000009536743	QSARToolbox	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
2.15	AttenGpKa training set	0	-1	CCCC(CC)(C(=O)O)C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)O	mol22567	CCCC(CC)(C(=O)O)C(=O)O
7.43	AttenGpKa training set	-1	-2	CCCC(CC)(C(=O)[O-])C(=O)O	CCCC(CC)(C(=O)[O-])C(=O)[O-]	mol22567	CCCC(CC)(C(=O)O)C(=O)O
4.08	OCHEM	0	-1	CC[C@H](CC(=O)O)C(=O)O	CC[C@H](CC(=O)[O-])C(=O)O,CC[C@H](CC(=O)O)C(=O)[O-]	mol31740	CC[C@H](CC(=O)O)C(=O)O
3.86	OCHEM	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)[C@H](O)CO,O=C(O)[C@@H]([O-])[C@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C-](O)[C@H](O)[C@@H](O)[C@H](O)CO	mol31741	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
8.8	OCHEM	-1	-2	[O-]C(O)(C(F)(F)F)C(F)(F)F	[O-]C([O-])(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
6.96999979019165	QSARToolbox	0	-1	OC(O)(C(F)(F)F)C(F)(F)F	[O-]C(O)(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
6.605	AttenGpKa training set	0	-1	OC(O)(C(F)(F)F)C(F)(F)F	[O-]C(O)(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
13.53	AttenGpKa training set	-1	-2	[O-]C(O)(C(F)(F)F)C(F)(F)F	[O-]C([O-])(C(F)(F)F)C(F)(F)F	mol31200	OC(O)(C(F)(F)F)C(F)(F)F
2.4	OCHEM	0	-1	O=C(O)NNC(=O)O	O=C(O)[N-]NC(=O)O,O=C([O-])NNC(=O)O	mol31742	O=C(O)NNC(=O)O
6.62	OCHEM	0	-1	O=C(O)CN=C=S,O=C([O-])C[NH+]=C=S	O=C([O-])CN=C=S	mol31743	O=C(O)CN=C=S
3.3	OCHEM	0	-1	O=C(O)C[C@@H]([S-])C(O)=[OH+],O=C(O)C[C@@H](S)C(=O)O,O=C(O)[C@H]([S-])CC(O)=[OH+]	O=C(O)C[C@@H](S)C(=O)[O-],O=C([O-])C[C@@H](S)C(=O)O,O=C(O)C[C@@H]([S-])C(=O)O	mol31744	O=C(O)C[C@@H](S)C(=O)O
10.7	OCHEM	0	-1	CS	C[S-]	mol689	CS
10.33	OCHEM	0	-1	CS	C[S-]	mol689	CS
10.3000001907349	QSARToolbox	0	-1	CS	C[S-]	mol689	CS
10.3299999237061	QSARToolbox	0	-1	CS	C[S-]	mol689	CS
4.13	OCHEM	0	-1	C[C@@H](CC(=O)O)C(=O)O	C[C@@H](CC(=O)[O-])C(=O)O,C[C@@H](CC(=O)O)C(=O)[O-]	mol31745	C[C@@H](CC(=O)O)C(=O)O
2.36	OCHEM	0	-1	CS(=O)(=O)CC(=O)O	CS(=O)(=O)CC(=O)[O-]	mol2556	CS(=O)(=O)CC(=O)O
2.35999989509583	QSARToolbox	0	-1	CS(=O)(=O)CC(=O)O	CS(=O)(=O)CC(=O)[O-]	mol2556	CS(=O)(=O)CC(=O)O
2.44	AttenGpKa training set	0	-1	CS(=O)(=O)CC(=O)O	CS(=O)(=O)CC(=O)[O-]	mol2556	CS(=O)(=O)CC(=O)O
3.71	OCHEM	0	-1	CC(=O)N[C@@H](C)C(=O)O	CC(=O)[N-][C@@H](C)C(=O)O,CC(=O)N[C@@H](C)C(=O)[O-]	mol31746	CC(=O)N[C@@H](C)C(=O)O
4.45	OCHEM	0	-1	CC(=O)NCCC(=O)O	CC(=O)NCCC(=O)[O-],CC(=O)[N-]CCC(=O)O	mol29413	CC(=O)NCCC(=O)O
4.4443	OCHEM	0	-1	CC(=O)NCCC(=O)O	CC(=O)NCCC(=O)[O-],CC(=O)[N-]CCC(=O)O	mol29413	CC(=O)NCCC(=O)O
3.67	OCHEM	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.6	OCHEM	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.6712	OCHEM	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.6800000667572	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.67000007629395	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)NCC(=O)O	CC(=O)NCC(=O)[O-]	mol20908	CC(=O)NCC(=O)O
3.43	OCHEM	0	-1	O=CNCC(=O)O	O=C[N-]CC(=O)O,O=CNCC(=O)[O-]	mol29412	O=CNCC(=O)O
3.4300000667572	QSARToolbox	0	-1	O=CNCC(=O)O	O=C[N-]CC(=O)O,O=CNCC(=O)[O-]	mol29412	O=CNCC(=O)O
2.98	OCHEM	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
2.97	OCHEM	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
2.97000002861023	QSARToolbox	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
2.98000001907349	QSARToolbox	0	-1	N#Cc1ccccc1OCC(=O)O	N#Cc1ccccc1OCC(=O)[O-]	mol23327	N#Cc1ccccc1OCC(=O)O
4.45	OCHEM	0	-1	O=C(O)n1cccc1	O=C([O-])n1cccc1	mol1805	O=C(O)n1cccc1
2.58	OCHEM	0	-1	N#CSCC(=O)O	N#CSCC(=O)[O-]	mol22215	N#CSCC(=O)O
5.81	OCHEM	0	-1	CC(=O)C(C(C)=O)C(C)=O	CC(=O)[C-](C(C)=O)C(C)=O,[CH2-]C(=O)C(C(C)=O)C(C)=O	mol31747	CC(=O)C(C(C)=O)C(C)=O
1.79	OCHEM	0	-1	O=C(O)C(F)=C(F)F	O=C([O-])C(F)=C(F)F	mol2557	O=C(O)C(F)=C(F)F
1.78999996185303	QSARToolbox	0	-1	O=C(O)C(F)=C(F)F	O=C([O-])C(F)=C(F)F	mol2557	O=C(O)C(F)=C(F)F
3.96	OCHEM	0	-1	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1	mol1142	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1	mol1142	O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
5.4	OCHEM	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.25	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.59999990463257	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.63000011444092	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.26999998092651	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
10.8999996185303	QSARToolbox	-1	-2	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	O=c1[n-]c(=O)c2[n-]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1[n-]c2[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[n-]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.15999984741211	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.82000017166138	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
5.65999984741211	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
10.3	AttenGpKa training set	-1	-2	O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c2c(=O)[nH]1	O=c1[n-]c(=O)c2[n-]c(=O)[nH]c2[nH]1,O=c1[n-]c2[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c2[nH]1,O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[n-]1,O=c1[n-]c2[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[n-]1	mol29533	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1
9.66	OCHEM	3	2	CCC(C[NH3+])(C[NH3+])C[NH3+]	CCC(CN)(C[NH3+])C[NH3+]	mol31748	CCC(CN)(CN)CN
10.66	OCHEM	1	0	CC[NH+]1CCCC[C@@H]1C	CCN1CCCC[C@@H]1C	mol31749	CCN1CCCC[C@@H]1C
5.29	OCHEM	1	0	CCCCn1c[nH+]c2ccc(C)cc21	CCCCn1cnc2ccc(C)cc21	mol31750	CCCCn1cnc2ccc(C)cc21
7.6	OCHEM	1	0	Cc1ccc(C)c(C)[nH+]1	Cc1ccc(C)c(C)n1	mol31751	Cc1ccc(C)c(C)n1
8.92	OCHEM	1	0	Cc1[nH]c(C)c(C)[nH+]1	Cc1nc(C)c(C)[nH]1	mol3923	Cc1nc(C)c(C)[nH]1
8.92000007629395	QSARToolbox	1	0	Cc1[nH]c(C)c(C)[nH+]1	Cc1nc(C)c(C)[nH]1	mol3923	Cc1nc(C)c(C)[nH]1
6.0	OCHEM	1	0	Cc1ccc2[nH+]cn(C)c2c1	Cc1ccc2ncn(C)c2c1	mol21430	Cc1ccc2ncn(C)c2c1
5.7	OCHEM	1	0	Cc1ccc2[nH+]cn(C)c2c1	Cc1ccc2ncn(C)c2c1	mol21430	Cc1ccc2ncn(C)c2c1
5.73	AttenGpKa training set	1	0	Cc1ccc2[nH+]cn(C)c2c1	Cc1ccc2ncn(C)c2c1	mol21430	Cc1ccc2ncn(C)c2c1
9.15	OCHEM	1	0	CNCc1cccc(C)[nH+]1,C[NH2+]Cc1cccc(C)n1	CNCc1cccc(C)n1	mol2239	CNCc1cccc(C)n1
9.52	OCHEM	1	0	CC[C@H]([NH3+])CO,CC[C@H](N)C[OH2+]	CC[C@H](N)CO	mol31752	CC[C@H](N)CO
9.47	OCHEM	1	0	C[C@@H](N)C[OH2+],C[C@@H]([NH3+])CO	C[C@@H](N)CO	mol31753	C[C@@H](N)CO
9.82	OCHEM	1	0	CCC(N)(CC)C[OH2+],CCC([NH3+])(CC)CO	CCC(N)(CC)CO	mol31754	CCC(N)(CC)CO
10.31	OCHEM	1	0	c1ccc(C[C@H]2CCC[NH2+]2)cc1	c1ccc(C[C@H]2CCCN2)cc1	mol31755	c1ccc(C[C@H]2CCCN2)cc1
10.56	OCHEM	1	0	CC[C@@H](C)[NH3+]	CC[C@@H](C)N	mol906	CC[C@@H](C)N
-2.41	OCHEM	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
-2.365	OCHEM	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
-2.23000001907349	QSARToolbox	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
-2.43	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cccc1[N+](=O)[O-]	Nc1c(Cl)cccc1[N+](=O)[O-]	mol6011	Nc1c(Cl)cccc1[N+](=O)[O-]
10.76	OCHEM	1	0	C1CCC([C@H]2CCC[NH2+]2)CC1	C1CCC([C@H]2CCCN2)CC1	mol31756	C1CCC([C@H]2CCCN2)CC1
4.53	OCHEM	1	0	Cc1cc[nH]c(=[OH+])c1	Cc1cc[nH]c(=O)c1	mol6457	Cc1cc[nH]c(=O)c1
0.7	OCHEM	1	0	Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
2.8	AttenGpKa training set	1	0	Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
10.7	AttenGpKa training set	0	-1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
10.95	OCHEM	1	0	C[C@@H]1CCCC[NH2+]1	C[C@@H]1CCCCN1	mol1245	C[C@@H]1CCCCN1
11.08	OCHEM	1	0	C[C@@H]1CCCC[NH2+]1	C[C@@H]1CCCCN1	mol1245	C[C@@H]1CCCCN1
10.14	OCHEM	0	-1	C[C@H]([NH3+])CC(=O)[O-],C[C@H](N)CC(=O)O	C[C@H](N)CC(=O)[O-]	mol31757	C[C@H](N)CC(=O)O
2.49	OCHEM	1	0	Cc1c([NH3+])cccc1Cl	Cc1c(N)cccc1Cl	mol1756	Cc1c(N)cccc1Cl
3.61	AttenGpKa training set	1	0	Cc1c([NH3+])cccc1Cl	Cc1c(N)cccc1Cl	mol1756	Cc1c(N)cccc1Cl
5.82	OCHEM	0	-1	N[C@H](CC(=O)O)C(F)(F)F,[NH3+][C@H](CC(=O)[O-])C(F)(F)F	N[C@H](CC(=O)[O-])C(F)(F)F	mol31758	N[C@H](CC(=O)O)C(F)(F)F
7.47	OCHEM	1	0	Nc1cc[nH+]cc1CBr,[NH3+]c1ccncc1CBr	Nc1ccncc1CBr	mol31759	Nc1ccncc1CBr
7.4	OCHEM	0	-1	N[C@H]1CONC1=O	N[C@H]1CO[N-]C1=O	mol31760	N[C@H]1CONC1=O
3.85	OCHEM	1	0	Cc1ccc(Cl)cc1[NH3+]	Cc1ccc(Cl)cc1N	mol1757	Cc1ccc(Cl)cc1N
3.34	AttenGpKa training set	1	0	Cc1ccc(Cl)cc1[NH3+]	Cc1ccc(Cl)cc1N	mol1757	Cc1ccc(Cl)cc1N
3.62	OCHEM	1	0	Cc1cccc(Cl)c1[NH3+]	Cc1cccc(Cl)c1N	mol1758	Cc1cccc(Cl)c1N
4.86	OCHEM	1	0	Cc1ccc2cccc([NH3+])c2n1,Cc1ccc2cccc(N)c2[nH+]1	Cc1ccc2cccc(N)c2n1	mol26055	Cc1ccc2cccc(N)c2n1
9.51	OCHEM	1	0	COCC[NH2+]CCOC	COCCNCCOC	mol1770	COCCNCCOC
8.47	OCHEM	1	0	CCOCC[NH2+]CCOCC	CCOCCNCCOCC	mol1765	CCOCCNCCOCC
10.91	OCHEM	1	0	CC[C@H](C)[NH2+][C@@H](C)CC	CC[C@H](C)N[C@@H](C)CC	mol31761	CC[C@H](C)N[C@@H](C)CC
8.04	OCHEM	1	0	CC=[NH2+]	CC=N	mol31762	CC=N
8.54	OCHEM	1	0	CN1CC[NH+](C)CC1	CN1CCN(C)CC1	mol24498	CN1CCN(C)CC1
4.63000011444092	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
4.09999990463257	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
4.6	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
9.21	OCHEM	0	-1	[NH3+][C@H](CO)C(=O)[O-],N[C@H](CO)C(=O)O	N[C@H](C[O-])C(=O)O,N[C@H](CO)C(=O)[O-]	mol31763	N[C@H](CO)C(=O)O
9.14999961853027	QSARToolbox	0	-1	[NH3+][C@H](CO)C(=O)[O-],N[C@H](CO)C(=O)O	N[C@H](C[O-])C(=O)O,N[C@H](CO)C(=O)[O-]	mol31763	N[C@H](CO)C(=O)O
10.42	OCHEM	1	0	CC(C)C[NH+](CC(C)C)CC(C)C	CC(C)CN(CC(C)C)CC(C)C	mol890	CC(C)CN(CC(C)C)CC(C)C
10.32	OCHEM	1	0	CC(C)C[NH+](CC(C)C)CC(C)C	CC(C)CN(CC(C)C)CC(C)C	mol890	CC(C)CN(CC(C)C)CC(C)C
9.69	OCHEM	1	0	C=C[NH2+]C	C=CNC	mol31764	C=CNC
4.2	OCHEM	1	0	NCC(=O)Nc1ccc(C(O)=[OH+])cc1,NCC(=[OH+])Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)O)cc1	NCC(=O)Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)[O-])cc1	mol31765	NCC(=O)Nc1ccc(C(=O)O)cc1
3.23000001907349	QSARToolbox	1	0	NCC(=O)Nc1ccc(C(O)=[OH+])cc1,NCC(=[OH+])Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)O)cc1	NCC(=O)Nc1ccc(C(=O)O)cc1,[NH3+]CC(=O)Nc1ccc(C(=O)[O-])cc1	mol31765	NCC(=O)Nc1ccc(C(=O)O)cc1
2.74	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.72	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.75	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
3.32	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.8	Baltruschat ChEMBL	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
3.03999996185303	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.75999999046326	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.64	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol1975	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.77	OCHEM	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol2318	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
2.52	OCHEM	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol2318	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
3.0	AttenGpKa training set	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol2318	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
4.0	OCHEM	0	-1	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	mol673	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
2.79	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.735	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.42000007629395	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.66000008583069	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
4.90000009536743	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
8.80000019073486	QSARToolbox	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.73	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol712	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
2.84	OCHEM	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol434	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
3.04999995231628	QSARToolbox	0	-1	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)[O-]	mol434	C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
6.2	OCHEM	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
4.8000002	OCHEM	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
4.5	OCHEM	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
4.84000015258789	QSARToolbox	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
4.8	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1OCCCC(=O)O	Cc1cc(Cl)ccc1OCCCC(=O)[O-]	mol2317	Cc1cc(Cl)ccc1OCCCC(=O)O
3.1	OCHEM	0	-1	C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O	C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)[O-]	mol753	C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O
4.41	OCHEM	0	-1	C[C@@H](O)CC(=O)O	C[C@@H]([O-])CC(=O)O,C[C@@H](O)CC(=O)[O-]	mol31766	C[C@@H](O)CC(=O)O
4.34000015258789	QSARToolbox	0	-1	C[C@@H](O)CC(=O)O	C[C@@H]([O-])CC(=O)O,C[C@@H](O)CC(=O)[O-]	mol31766	C[C@@H](O)CC(=O)O
3.55	OCHEM	0	-1	O=C(O)[C@H](O)CO	O=C(O)[C-](O)CO,O=C(O)[C@H]([O-])CO,O=C([O-])[C@H](O)CO,O=C(O)[C@H](O)C[O-]	mol31767	O=C(O)[C@H](O)CO
3.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)CO	O=C(O)[C-](O)CO,O=C(O)[C@H]([O-])CO,O=C([O-])[C@H](O)CO,O=C(O)[C@H](O)C[O-]	mol31767	O=C(O)[C@H](O)CO
3.89	OCHEM	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-],CCC[C@H]([O-])C(=O)O,CCC[C-](O)C(=O)O	mol31768	CCC[C@H](O)C(=O)O
2.89	OCHEM	0	-1	CCC[C@H](O)C(=O)O	CCC[C@H](O)C(=O)[O-],CCC[C@H]([O-])C(=O)O,CCC[C-](O)C(=O)O	mol31768	CCC[C@H](O)C(=O)O
3.68	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-]	mol22	Cc1cc(Cl)ccc1O[C@H](C)C(=O)O
3.21	AvLiLuMoVe	0	-1	Cc1cc(Cl)ccc1O[C@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-]	mol22	Cc1cc(Cl)ccc1O[C@H](C)C(=O)O
4.71	OCHEM	0	-1	CCC[C@@H](CC)C(=O)O	CCC[C@@H](CC)C(=O)[O-]	mol31769	CCC[C@@H](CC)C(=O)O
4.45	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol2306	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.89	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol2306	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.96	OCHEM	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol2306	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
3.89000010490417	QSARToolbox	0	-1	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1	mol2306	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
4.15	OCHEM	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1,COc1ccc2cc([C-](C)C(=O)O)ccc2c1	mol31770	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1
4.18	OCHEM	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1,COc1ccc2cc([C-](C)C(=O)O)ccc2c1	mol31770	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1
4.08	OCHEM	0	-1	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1	COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1,COc1ccc2cc([C-](C)C(=O)O)ccc2c1	mol31770	COc1ccc2cc([C@@H](C)C(=O)O)ccc2c1
4.5	OCHEM	0	-1	C[C@@H](C(=O)O)c1cccc(Oc2ccccc2)c1	C[C@@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1,C[C-](C(=O)O)c1cccc(Oc2ccccc2)c1	mol31771	C[C@@H](C(=O)O)c1cccc(Oc2ccccc2)c1
4.7	OCHEM	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1,CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)O)cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol31772	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1
3.91	OCHEM	0	-1	C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1	C[C-](C(=O)O)c1ccc(C(=O)c2cccs2)cc1,C[C@@H](C(=O)[O-])c1ccc(C(=O)c2cccs2)cc1	mol31773	C[C@@H](C(=O)O)c1ccc(C(=O)c2cccs2)cc1
3.43	OCHEM	0	-1	C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O	C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)[O-],C[C-](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O	mol31774	C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O
3.71	OCHEM	0	-1	O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O	O=C(O)[CH-]c1ccc2c(c1)SCc1ccccc1C2=O,O=C([O-])Cc1ccc2c(c1)SCc1ccccc1C2=O	mol31775	O=C(O)Cc1ccc2c(c1)SCc1ccccc1C2=O
3.12	OCHEM	0	-1	C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O,C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)c[nH+]2)cc1)C(=O)[O-]	C[C-](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O,C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)[O-]	mol31776	C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
2.9	OCHEM	0	-1	C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,C[C@H](Oc1ccc(Oc2[nH+]cc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]	C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]	mol676	C[C@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
3.49	OCHEM	0	-1	O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O	O=C(c1ccccc1)c1ccc2n1CC[C-]2C(=O)O,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)[O-]	mol31777	O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O
2.82	OCHEM	0	-1	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12	mol18092	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
2.96000003814697	QSARToolbox	0	-1	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12	mol18092	Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
6.98	OCHEM	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
7.34	OCHEM	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
7.34000015258789	QSARToolbox	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol31779	CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
10.13	OCHEM	1	0	C[C@@H]([NH3+])Cc1ccccc1	C[C@@H](N)Cc1ccccc1	mol2087	C[C@@H](N)Cc1ccccc1
9.94	Hunt	1	0	C[C@@H]([NH3+])Cc1ccccc1	C[C@@H](N)Cc1ccccc1	mol2087	C[C@@H](N)Cc1ccccc1
8.15	OCHEM	1	0	""	CC#CN	mol31780	CC#CN
6.93	OCHEM	0	-1	Sc1nc2ccccc2s1	[S-]c1nc2ccccc2s1	mol31781	Sc1nc2ccccc2s1
3.7	OCHEM	2	1	CCCOC/C(=[NH+]\c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1	CCCOC/C(=[NH+]\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1,CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1cc[nH+]c1	mol31782	CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
2.2	OCHEM	0	-1	Cc1cc(C(=O)O)no1,Cc1cc(C(=O)[O-])[nH+]o1	Cc1cc(C(=O)[O-])no1	mol31783	Cc1cc(C(=O)O)no1
2.20000004768372	QSARToolbox	0	-1	Cc1cc(C(=O)O)no1,Cc1cc(C(=O)[O-])[nH+]o1	Cc1cc(C(=O)[O-])no1	mol31783	Cc1cc(C(=O)O)no1
2.64	OCHEM	3	2	Cn1c[nH+]cc1C[C@@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1cncc1C[C@@H](NC(=[OH+])CC[NH3+])C(O)=[OH+]	Cn1c[nH+]cc1C[C@@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1cncc1C[C@@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1c[nH+]cc1C[C@@H](NC(=O)CCN)C(O)=[OH+],Cn1c[nH+]cc1C[C@@H](NC(=[OH+])CCN)C(=O)O	mol31784	Cn1cncc1C[C@@H](NC(=O)CCN)C(=O)O
7.04	OCHEM	1	0	Cn1cncc1C[C@@H](NC(=[OH+])CCN)C(=O)O,Cn1cncc1C[C@@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@@H](NC(=O)CCN)C(O)=[OH+],Cn1c[nH+]cc1C[C@@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@@H](NC(=O)CC[NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@@H](NC(=O)CCN)C(=O)[O-]	mol31784	Cn1cncc1C[C@@H](NC(=O)CCN)C(=O)O
4.08	OCHEM	0	-1	Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)[NH+]2C)s1,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,Cc1c[nH+]c(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1	Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1	mol16283	Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
4.2	OCHEM	1	0	COC(=O)Nc1[nH]c2ccccc2[nH+]1,COC(=[OH+])Nc1nc2ccccc2[nH]1	COC(=O)Nc1nc2ccccc2[nH]1	mol26486	COC(=O)Nc1nc2ccccc2[nH]1
5.2	OCHEM	1	0	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3[OH2+])C[C@@H]1O,O[C@@H]1CNC=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1,OC[C@H]1O[C@@H](n2c[nH+]c3c2N=CNC[C@H]3O)C[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O	mol31785	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
5.69	OCHEM	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(-c2ccccc2)n1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)n(-c2ccccc2)n1	mol31786	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)n(-c2ccccc2)n1
5.92	OCHEM	0	-1	Cc1cc(O)no1	Cc1cc([O-])no1	mol680	Cc1cc(O)no1
6.2	OCHEM	1	0	Cc1ccc(-c2[nH+]c3ccc(C)cn3c2CC(=O)N(C)C)cc1	Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1	mol17189	Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
6.02	Baltruschat ChEMBL	1	0	Cc1ccc(-c2[nH+]c3ccc(C)cn3c2CC(=O)N(C)C)cc1	Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1	mol17189	Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
3.82	OCHEM	0	-1	O=C(O)/C=C/C(=O)c1cccnc1,O=C([O-])/C=C/C(=O)c1ccc[nH+]c1	O=C([O-])/C=C/C(=O)c1cccnc1	mol31787	O=C(O)/C=C/C(=O)c1cccnc1
5.46	OCHEM	1	0	[OH+]=c1ccc2ccc[nH]c-2c1	O=c1ccc2ccc[nH]c-2c1	mol31788	O=c1ccc2ccc[nH]c-2c1
12.35	OCHEM	0	-1	Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@H](C[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H]([O-])[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@@H]1[O-]	mol31790	Nc1ncnc2c1ncn2C1O[C@H](CO)[C@H](O)[C@@H]1O
9.94	OCHEM	1	0	C[C@H]([NH3+])Cc1ccccc1	C[C@H](N)Cc1ccccc1	mol3057	C[C@H](N)Cc1ccccc1
9.7	OCHEM	0	-1	C[C@H]([NH3+])Cc1ccc([O-])cc1,C[C@H](N)Cc1ccc(O)cc1	C[C@H](N)Cc1ccc([O-])cc1	mol31791	C[C@H](N)Cc1ccc(O)cc1
9.86	OCHEM	1	0	COc1cccc(C[C@H](C)[NH3+])c1	COc1cccc(C[C@H](C)N)c1	mol3053	COc1cccc(C[C@H](C)N)c1
9.99	OCHEM	1	0	COc1ccc(C[C@H](C)[NH3+])cc1	COc1ccc(C[C@H](C)N)cc1	mol3049	COc1ccc(C[C@H](C)N)cc1
2.62	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=[OH+])C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O	mol31792	CC1(C)SC2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O
2.68	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=[OH+])C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCCC3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O	mol31793	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
2.73	OCHEM	0	-1	C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	C[C-](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],C[C@H](Oc1ccccc1)C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol31794	CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
7.905	OCHEM	0	-1	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12	mol29733	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
8.19999980926514	QSARToolbox	0	-1	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12	mol29733	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
7.99	AttenGpKa training set	0	-1	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[n-]c12	mol29733	Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
5.68	OCHEM	0	-1	O=C1NC(=O)C(Br)(Br)C(=O)N1	O=C1[N-]C(=O)C(Br)(Br)C(=O)N1	mol31795	O=C1NC(=O)C(Br)(Br)C(=O)N1
5.55	OCHEM	0	-1	O=C1NC(=O)C(Cl)(Cl)C(=O)N1	O=C1[N-]C(=O)C(Cl)(Cl)C(=O)N1	mol31796	O=C1NC(=O)C(Cl)(Cl)C(=O)N1
8.505	OCHEM	0	-1	CC1(C)C(=O)NC(=O)NC1=O	CC1(C)C(=O)[N-]C(=O)NC1=O	mol31169	CC1(C)C(=O)NC(=O)NC1=O
8.5	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)NC1=O	CC1(C)C(=O)[N-]C(=O)NC1=O	mol31169	CC1(C)C(=O)NC(=O)NC1=O
7.14	AttenGpKa training set	0	-1	CC1(C)C(=O)NC(=O)NC1=O	CC1(C)C(=O)[N-]C(=O)NC1=O	mol31169	CC1(C)C(=O)NC(=O)NC1=O
8.28	OCHEM	0	-1	CCC1(C)C(=O)NC(=O)NC1=O	CCC1(C)C(=O)[N-]C(=O)NC1=O	mol31797	CCC1(C)C(=O)NC(=O)NC1=O
8.45	OCHEM	0	-1	CC(C)C1(C)C(=O)NC(=O)NC1=O	CC(C)C1(C)C(=O)[N-]C(=O)NC1=O	mol31798	CC(C)C1(C)C(=O)NC(=O)NC1=O
7.89	OCHEM	0	-1	C=CCC1(CC)C(=O)NC(=O)NC1=O	C=CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol31799	C=CCC1(CC)C(=O)NC(=O)NC1=O
11.9799995422363	QSARToolbox	-1	-2	C=CCC1(CC)C(=O)[N-]C(=O)NC1=O	C=CCC1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol31799	C=CCC1(CC)C(=O)NC(=O)NC1=O
8.39	OCHEM	0	-1	CC(C)=CCC1(C)C(=O)NC(=O)NC1=O	CC(C)=CCC1(C)C(=O)[N-]C(=O)NC1=O	mol31800	CC(C)=CCC1(C)C(=O)NC(=O)NC1=O
8.06	OCHEM	0	-1	CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O	CCC1(CC=C(C)C)C(=O)[N-]C(=O)NC1=O	mol31801	CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O
8.19	OCHEM	0	-1	CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O	CC(C)=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol31802	CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.39	OCHEM	0	-1	CC(C)=CCC1(C(C)(C)C)C(=O)NC(=O)NC1=O	CC(C)=CCC1(C(C)(C)C)C(=O)[N-]C(=O)NC1=O	mol31803	CC(C)=CCC1(C(C)(C)C)C(=O)NC(=O)NC1=O
8.13	OCHEM	0	-1	CC(C)=CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O	CC(C)=CCC1(CC=C(C)C)C(=O)[N-]C(=O)NC1=O	mol31804	CC(C)=CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O
7.78	OCHEM	0	-1	C=C(CC(C)C)C1(C)C(=O)NC(=O)NC1=O	C=C(CC(C)C)C1(C)C(=O)[N-]C(=O)NC1=O	mol31805	C=C(CC(C)C)C1(C)C(=O)NC(=O)NC1=O
7.48	OCHEM	0	-1	C=C(CC(C)C)C1(CC)C(=O)NC(=O)NC1=O	C=C(CC(C)C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol31806	C=C(CC(C)C)C1(CC)C(=O)NC(=O)NC1=O
7.78	OCHEM	0	-1	CC1(c2ccccc2)C(=O)NC(=O)NC1=O	CC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol31807	CC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.73000001907349	QSARToolbox	0	-1	CC1(c2ccccc2)C(=O)NC(=O)NC1=O	CC1(c2ccccc2)C(=O)[N-]C(=O)NC1=O	mol31807	CC1(c2ccccc2)C(=O)NC(=O)NC1=O
7.015	OCHEM	0	-1	CCC1(c2cccc([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O	CCC1(c2cccc([N+](=O)[O-])c2)C(=O)[N-]C(=O)NC1=O	mol31808	CCC1(c2cccc([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O
6.94	OCHEM	0	-1	CCC1(c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O	CCC1(c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)NC1=O	mol31809	CCC1(c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O
7.3	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1	mol31810	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1
8.73	OCHEM	0	-1	O=C1NC(=O)C2(CC2)C(=O)N1	O=C1[N-]C(=O)C2(CC2)C(=O)N1	mol31811	O=C1NC(=O)C2(CC2)C(=O)N1
8.72999954223633	QSARToolbox	0	-1	O=C1NC(=O)C2(CC2)C(=O)N1	O=C1[N-]C(=O)C2(CC2)C(=O)N1	mol31811	O=C1NC(=O)C2(CC2)C(=O)N1
8.82	OCHEM	0	-1	O=C1NC(=O)C2(CCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCC2)C(=O)N1	mol31812	O=C1NC(=O)C2(CCC2)C(=O)N1
8.81999969482422	QSARToolbox	0	-1	O=C1NC(=O)C2(CCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCC2)C(=O)N1	mol31812	O=C1NC(=O)C2(CCC2)C(=O)N1
8.83	OCHEM	0	-1	O=C1NC(=O)C2(CCCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCCC2)C(=O)N1	mol31813	O=C1NC(=O)C2(CCCC2)C(=O)N1
8.82999992370606	QSARToolbox	0	-1	O=C1NC(=O)C2(CCCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCCC2)C(=O)N1	mol31813	O=C1NC(=O)C2(CCCC2)C(=O)N1
8.88	OCHEM	0	-1	O=C1NC(=O)C2(CCCCC2)C(=O)N1	O=C1[N-]C(=O)C2(CCCCC2)C(=O)N1	mol31814	O=C1NC(=O)C2(CCCCC2)C(=O)N1
8.7	OCHEM	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol142	COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C
8.28	OCHEM	1	0	""	""	mol3048	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCOC6CC(=O)N2C1[C@@H]6[C@@H]5C[C@@H]43
5.03	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol31815	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.32	OCHEM	-1	-2	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O	CC1(C)S[C@H]([C@H]([N-]C(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]	mol31816	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
5.1399998664856	QSARToolbox	-1	-2	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O	CC1(C)S[C@H]([C@H]([N-]C(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)[O-]	mol31816	CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
5.29	OCHEM	-1	-2	CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H]([N-]C(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)CCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O	mol31817	CC1(C)S[C@H]([C@H](NC(=O)CCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O
5.3	OCHEM	-1	-2	CC1(C)S[C@H]([C@H]([N-]C(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]	CC1(C)S[C@H]([C@H]([N-]C(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@H]([C@H]([N-]C(=O)CCCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	mol31818	CC1(C)S[C@H]([C@H](NC(=O)CCCOc2ccccc2)C(=O)O)N[C@H]1C(=O)O
10.95	OCHEM	1	0	CNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17887	CNC(=N)NC(=N)Nc1ccc(Cl)cc1
10.6	Baltruschat ChEMBL	1	0	CNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17887	CNC(=N)NC(=N)Nc1ccc(Cl)cc1
11.01	OCHEM	1	0	CCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17888	CCNC(=N)NC(=N)Nc1ccc(Cl)cc1
10.82	Baltruschat ChEMBL	1	0	CCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17888	CCNC(=N)NC(=N)Nc1ccc(Cl)cc1
11.02	OCHEM	1	0	CCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17889	CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1
10.78	Baltruschat ChEMBL	1	0	CCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17889	CCCNC(=N)NC(=N)Nc1ccc(Cl)cc1
10.83	OCHEM	1	0	CCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1,CCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1	CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17890	CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1
10.78	Baltruschat ChEMBL	1	0	CCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1,CCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1	CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17890	CCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1
9.355	OCHEM	-1	-2	NS(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl	mol29898	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
8.98	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl	mol29898	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
10.82	AttenGpKa training set	-2	-3	[NH-]S(=O)(=O)c1cc([C@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@]2([O-])NC(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl	mol29898	NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
7.72	OCHEM	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)[NH+](C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1	mol3045	CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1
8.22	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341	mol3051	COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341
9.23	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[NH2+]CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)NCC[C@@]341	mol3052	COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)NCC[C@@]341
5.68	OCHEM	1	0	COc1ccc2c3c1O[C@H]1[C@@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#[NH+])CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol31819	COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(CCC#N)CC[C@@]341
10.29	OCHEM	0	-1	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@H]2O	C[C@]12CC[C@H]3C(=CCc4cc([O-])ccc43)[C@@H]1CC[C@H]2O,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@H]2[O-]	mol31820	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@H]2O
9.77	OCHEM	0	-1	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2[O-],C[C@]12CC[C@H]3C(=CCc4cc([O-])ccc43)[C@@H]1CC[C@@H]2O	mol31821	C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CC[C@@H]2O
7.55	OCHEM	0	-1	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C/CCCCCCCC,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC	mol31822	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
5.24	OCHEM	1	0	CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1c[nH+]c2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=[OH+])c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=[OH+])cc2c1O	CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O	mol31823	CCOC(=O)c1cnc2oc(/C=N/N3CC(CN4CCOCC4)OC3=O)cc2c1O
10.4	OCHEM	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	mol29794	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
10.3999996185303	QSARToolbox	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	mol29794	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
13.3000001907349	QSARToolbox	-1	-2	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C,C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc([O-])ccc4[C@H]3CC[C@@]21C	mol29794	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
6.38	OCHEM	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
6.27	OCHEM	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
6.37	OCHEM	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
6.325	AvLiLuMoVe	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
6.61	AttenGpKa training set	0	-1	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol49	CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
3.62	OCHEM	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	O=C(O)[C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)CO,O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,O=C(O)[C-](O)[C@H](O)[C@H](O)[C@@H](O)CO,O=C(O)[C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)CO,O=C(O)[C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])CO,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[O-]	mol31824	O=C(O)C(O)C(O)C(O)C(O)CO
10.55	OCHEM	1	0	CC1=CC[NH+]2CCC[C@@H]12	CC1=CCN2CCC[C@@H]12	mol3039	CC1=CCN2CCC[C@@H]12
1.975	OCHEM	2	1	[OH2+]CCOCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,[OH2+]CCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	[OH2+]CCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol31825	OCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
3.861	OCHEM	0	-1	C[C@H](O)C(=O)O	C[C@H](O)C(=O)[O-]	mol1862	C[C@H](O)C(=O)O
3.86	OCHEM	0	-1	C[C@H](O)C(=O)O	C[C@H](O)C(=O)[O-]	mol1862	C[C@H](O)C(=O)O
9.99	OCHEM	1	0	C[NH2+][C@@H](C)Cc1ccccc1	CN[C@@H](C)Cc1ccccc1	mol3060	CN[C@@H](C)Cc1ccccc1
9.62	OCHEM	1	0	C[NH2+][C@@H](C)Cc1ccc(O)cc1	CN[C@@H](C)Cc1ccc(O)cc1,C[NH2+][C@@H](C)Cc1ccc([O-])cc1	mol31826	CN[C@@H](C)Cc1ccc(O)cc1
9.32	OCHEM	1	0	COc1ccc(OC)c([C@H](O)[C@@H](C)[NH3+])c1	COc1ccc(OC)c([C@H](O)[C@@H](C)N)c1	mol3050	COc1ccc(OC)c([C@H](O)[C@@H](C)N)c1
10.45	OCHEM	1	0	C[NH2+][C@@H](C)Cc1ccccc1OC	CN[C@@H](C)Cc1ccccc1OC	mol3059	CNC(C)Cc1ccccc1OC
9.555	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol501	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
9.7	OCHEM	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol501	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
9.56	AvLiLuMoVe	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol501	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
9.6	Jensen	1	0	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol501	COCCc1ccc(OC[C@H](O)CNC(C)C)cc1
9.14	OCHEM	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol19800	Cc1cccc(C)c1OC[C@@H](C)N
9.2	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1OC[C@@H](C)[NH3+]	Cc1cccc(C)c1OC[C@@H](C)N	mol19800	Cc1cccc(C)c1OC[C@@H](C)N
4.44	OCHEM	0	-1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	O=C(O)c1cccnc1[N-]c1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
2.0	AttenGpKa training set	1	0	OC(=[OH+])c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1ccc[nH+]c1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
4.87	AttenGpKa training set	0	-1	O=C([O-])c1ccc[nH+]c1Nc1cccc(C(F)(F)F)c1,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1[NH2+]c1cccc(C(F)(F)F)c1	O=C(O)c1cccnc1[N-]c1cccc(C(F)(F)F)c1,O=C([O-])c1cccnc1Nc1cccc(C(F)(F)F)c1	mol29744	O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
6.51	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.57	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.56	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
6.58	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1	mol20523	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
9.05	OCHEM	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccccc1	C[C@@H](N)[C@@H](O)c1ccccc1	mol1115	C[C@@H](N)[C@@H](O)c1ccccc1
9.4399995803833	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccccc1	C[C@@H](N)[C@@H](O)c1ccccc1	mol1115	C[C@@H](N)[C@@H](O)c1ccccc1
9.19	OCHEM	1	0	C[C@H]([NH3+])[C@@H](O)c1ccccc1	C[C@H](N)[C@@H](O)c1ccccc1	mol3058	C[C@H](N)[C@@H](O)c1ccccc1
4.53	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.8	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
2.4	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.6	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.35	OCHEM	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.4	Baltruschat ChEMBL	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.51999998092651	QSARToolbox	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
4.48	AttenGpKa training set	0	-1	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12254	CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
6.488	OCHEM	1	0	O[C@H](C[NH2+]c1ccccn1)c1ccccc1,[OH2+][C@H](CNc1ccccn1)c1ccccc1,O[C@H](CNc1cccc[nH+]1)c1ccccc1	O[C@H](CNc1ccccn1)c1ccccc1	mol29594	OC(CNc1ccccn1)c1ccccc1
5.85	AttenGpKa training set	1	0	O[C@H](C[NH2+]c1ccccn1)c1ccccc1,[OH2+][C@H](CNc1ccccn1)c1ccccc1,O[C@H](CNc1cccc[nH+]1)c1ccccc1	O[C@H](CNc1ccccn1)c1ccccc1	mol29594	OC(CNc1ccccn1)c1ccccc1
5.07	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
5.3	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
6.3	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
6.5	Baltruschat ChEMBL	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
2.23	Baltruschat ChEMBL	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
1.86	Baltruschat ChEMBL	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
4.5	Baltruschat ChEMBL	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
1.88	Baltruschat ChEMBL	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
7.43	Baltruschat ChEMBL	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
2.17	AttenGpKa training set	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O	mol618	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
9.5	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
9.53	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
9.52000045776367	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2ccccc12	CC(C)NC[C@H](O)COc1cccc2ccccc12	mol21596	CC(C)NC[C@H](O)COc1cccc2ccccc12
9.7	OCHEM	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]([O-])C2	mol31827	CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2
9.69999980926514	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C2,CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]([O-])C2	mol31827	CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H](O)C2
8.15	OCHEM	1	0	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C	mol3047	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
8.21000003814697	QSARToolbox	1	0	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C	mol3047	COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C
9.73	OCHEM	1	0	C[NH2+][C@H](C)[C@@H](O)c1ccccc1	CN[C@H](C)[C@@H](O)c1ccccc1	mol1146	CN[C@H](C)[C@@H](O)c1ccccc1
9.61	OCHEM	1	0	C[NH2+][C@H](C)[C@@H](O)c1ccccc1	CN[C@H](C)[C@@H](O)c1ccccc1	mol1146	CN[C@H](C)[C@@H](O)c1ccccc1
8.26	OCHEM	1	0	O=C1C[C@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46,[OH+]=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	mol31828	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
8.1800003	OCHEM	1	0	O=C1C[C@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46,[OH+]=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]46	mol31828	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
8.65	OCHEM	1	0	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H]([OH2+])CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc([O-])c3O[C@H]1[C@@H](O)CC[C@H]2CC4	mol31829	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4
5.34000015258789	QSARToolbox	1	0	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H]([OH2+])CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4,C[NH+](C)CC[C@]12c3c4ccc([O-])c3O[C@H]1[C@@H](O)CC[C@H]2CC4	mol31829	CN(C)CC[C@]12c3c4ccc(O)c3O[C@H]1[C@@H](O)CC[C@H]2CC4
5.02	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.0	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.75	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.94	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.85	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.1	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.9	Baltruschat ChEMBL	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
4.69999980926514	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.03000020980835	QSARToolbox	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
5.04	AttenGpKa training set	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol16198	CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
12.35	OCHEM	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([O-])[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	mol31830	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
3.28	OCHEM	1	0	CCC[S@+](O)c1ccc2[nH]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)[nH+]c2c1	CCC[S@+](O)c1ccc2[nH]c([N-]C(=O)OC)nc2c1,CCC[S@+](O)c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1	mol31831	CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1
9.93	OCHEM	0	-1	CCC[S@+](O)c1ccc2[nH]c([N-]C(=O)OC)nc2c1,CCC[S@+](O)c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1	CCC[S@+](O)c1ccc2[n-]c([N-]C(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c([N-]C(=O)OC)nc2c1	mol31831	CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1
2.62	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=[OH+])C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)C3([NH3+])CCCC3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O	mol31832	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O
2.73	OCHEM	0	-1	C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],C[C-](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,C[C@@H](Oc1ccccc1)C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol31833	C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
9.58	OCHEM	1	0	CC(C)NC[C@H]([OH2+])COc1ccc(CC(N)=O)cc1,CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1,CC(C)NC[C@H](O)COc1ccc(CC(N)=[OH+])cc1	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	mol31834	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
9.60000038146973	QSARToolbox	1	0	CC(C)NC[C@H]([OH2+])COc1ccc(CC(N)=O)cc1,CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1,CC(C)NC[C@H](O)COc1ccc(CC(N)=[OH+])cc1	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	mol31834	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1
3.19	OCHEM	1	0	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=[OH+],COC(=O)[C@H](Cc1ccccc1)NC(=[OH+])[C@@H](N)CC(=O)O,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)O,COC(=[OH+])[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-],COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	mol31835	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
7.87	OCHEM	0	-1	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-],COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-],COC(=O)[C@H](Cc1ccccc1)[N-]C(=O)[C@@H](N)CC(=O)O	mol31835	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
8.13	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol31836	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O
8.14	OCHEM	0	-1	CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O	CCC1([C@H](C)CC(C)C)C(=O)[N-]C(=O)NC1=O	mol31837	CCC1([C@H](C)CC(C)C)C(=O)NC(=O)NC1=O
8.7	OCHEM	1	0	COC(=O)[C@H]1[C@@H](OC(=[OH+])c2ccccc2)C[C@H]2CC[C@@H]1N2C,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C	mol31838	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C
8.28	OCHEM	1	0	""	""	mol31839	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@H]1[C@@H]6[C@@H]5C[C@@H]43
5.03	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol29999	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.47	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol29999	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
2.12	OCHEM	2	1	C[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol31840	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
7.65	OCHEM	1	0	C[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol31840	CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
3.27	OCHEM	1	0	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([OH2+])[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([OH2+])[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	mol31841	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12
7.32	OCHEM	0	-1	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12	mol31841	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12
9.11	OCHEM	-2	-3	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	mol31841	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12
9.355	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@@]2([O-])NC(=O)c3ccccc32)ccc1Cl	[NH-]S(=O)(=O)c1cc([C@@]2(O)[N-]C(=O)c3ccccc32)ccc1Cl,[NH-]S(=O)(=O)c1cc([C@@]2([O-])NC(=O)c3ccccc32)ccc1Cl,NS(=O)(=O)c1cc([C@@]2([O-])[N-]C(=O)c3ccccc32)ccc1Cl	mol31842	NS(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl
7.72	OCHEM	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H]([OH2+])[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2[OH2+])[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=[OH+])N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)[NH+](C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H]([OH2+])[C@H]2O)[C@H](C)Cl)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	mol31843	CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
9.7	OCHEM	0	-1	CN1CCC[C@@H](C(=O)O)C1,C[NH+]1CCC[C@@H](C(=O)[O-])C1	CN1CCC[C@@H](C(=O)[O-])C1	mol31844	CN1CCC[C@@H](C(=O)O)C1
8.39	OCHEM	1	0	COC(=[OH+])[C@@H]1CCCN(C)C1,COC(=O)[C@@H]1CCC[NH+](C)C1	COC(=O)[C@@H]1CCCN(C)C1	mol31845	COC(=O)[C@@H]1CCCN(C)C1
3.443	OCHEM	2	1	[OH2+]CC[NH+]1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,[OH2+]CCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,[OH2+]CCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1	mol31846	OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
6.14	OCHEM	1	0	OCCN1CC[NH+](CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,[OH2+]CCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,OCC[NH+]1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1	mol31846	OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
3.6	OCHEM	1	0	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol31847	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
3.56	OCHEM	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol31848	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
3.6	OCHEM	1	0	CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol31849	CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
3.65	OCHEM	1	0	CCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol31850	CCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
3.451	OCHEM	2	1	C[NH+](C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21	CN(C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21,CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21	mol3046	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
8.275	OCHEM	1	0	CN(C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21,CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21	mol3046	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
8.28	AvLiLuMoVe	1	0	CN(C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21,CN1c2ccccc2C(=O)N(CC[NH+](C)C)c2ccccc21	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21	mol3046	CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
7.55	OCHEM	0	-1	""	""	mol31851	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC
3.2	OCHEM	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol31852	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
7.18	OCHEM	0	-1	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[N-][C@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol31852	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
3.37	OCHEM	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol31853	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
7.04	OCHEM	0	-1	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[N-][C@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)[N-][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol31853	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
5.24	OCHEM	1	0	CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1c[nH+]c2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=[OH+])c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O,CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=[OH+])cc2c1O	CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](C[NH+]4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1c[nH+]c2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=[NH+]/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1[O-],CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O	mol31854	CCOC(=O)c1cnc2oc(/C=N/N3C[C@@H](CN4CCOCC4)OC3=O)cc2c1O
2.975	OCHEM	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,CCOC(=[OH+])[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=[OH+])N1CCC[C@@H]1C(=O)O,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(O)=[OH+]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	mol31855	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
5.36	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O,CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	mol31855	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
3.68	OCHEM	1	0	CSCC[C@H](NC(=[OH+])[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=[OH+])[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=[OH+])CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(O)=[OH+],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=[OH+])CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)O	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	mol31856	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
7.77	OCHEM	0	-1	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O	mol31856	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
9.89	OCHEM	-1	-2	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C[N-]C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O,CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)C[N-]C(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc([O-])cc1)C(=O)O	mol31856	CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
6.38	OCHEM	0	-1	C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol31857	C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
6.1	OCHEM	0	-1	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O,[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1O	N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O,[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1[O-],N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1O	mol31858	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O
8.14	OCHEM	-1	-2	N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O,[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1[O-],N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1O	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)([O-])O)O[C@H]1O,N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1[O-],N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@H]1[O-],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1[O-],N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)([O-])O)O[C@H]1O	mol31858	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1O
4.52	OCHEM	2	1	COc1cc(C(=O)OCCC[NH+](C)CC[NH+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,COc1cc(C(=O)OCCCN(C)CC[NH+](C)CCCOC(=[OH+])c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,COc1cc(C(=[OH+])OCCCN(C)CCN(C)CCCOC(=[OH+])c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,COc1cc(C(=O)OCCC[NH+](C)CCN(C)CCCOC(=[OH+])c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	COc1cc(C(=O)OCCCN(C)CC[NH+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=[OH+])c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	mol31859	COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
8.47	OCHEM	1	0	COc1cc(C(=O)OCCCN(C)CC[NH+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=[OH+])c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	mol31859	COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
4.44	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol3038	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
4.45	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1	mol3038	CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
8.65	OCHEM	1	0	CC(C)NC[C@@H]([OH2+])c1ccc(O)c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol31860	CC(C)NC[C@@H](O)c1ccc(O)c(O)c1
10.07	OCHEM	0	-1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	CC(C)NC[C@@H]([O-])c1ccc(O)c(O)c1,CC(C)NC[C@@H](O)c1ccc(O)c([O-])c1,CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c([O-])c1,CC(C)NC[C@@H](O)c1ccc([O-])c(O)c1	mol31860	CC(C)NC[C@@H](O)c1ccc(O)c(O)c1
3.459	OCHEM	0	-1	O=C(O)C[C@H](O)C(=O)O	O=C(O)C[C-](O)C(=O)O,O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-],O=C(O)C[C@H]([O-])C(=O)O	mol31861	O=C(O)C[C@H](O)C(=O)O
5.097	OCHEM	-1	-2	O=C(O)C[C-](O)C(=O)O,O=C([O-])C[C@H](O)C(=O)O,O=C(O)C[C@H](O)C(=O)[O-],O=C(O)C[C@H]([O-])C(=O)O	O=C(O)C[C-](O)C(=O)[O-],O=C(O)C[C-]([O-])C(=O)O,O=C(O)C[C@H]([O-])C(=O)[O-],O=C([O-])C[C-](O)C(=O)O,O=C([O-])C[C@H](O)C(=O)[O-],O=C([O-])C[C@H]([O-])C(=O)O	mol31861	O=C(O)C[C@H](O)C(=O)O
1.93	OCHEM	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.225	OCHEM	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
2.0	OCHEM	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.25	OCHEM	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.79999995231628	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
1.37999999523163	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
2.95000004768372	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
2.53999996185303	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.09999990463257	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.88999998569489	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.1100001335144	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
5.92999982833862	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.28000020980835	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.29999995231628	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
6.23999977111816	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.28999996185303	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.17999982833862	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
5.94999980926514	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
6.063333333	AttenGpKa training set	-1	-2	O=C([O-])/C=C\C(=O)O	O=C([O-])/C=C\C(=O)[O-]	mol1364	O=C(O)/C=C\C(=O)O
1.8475	AttenGpKa training set	0	-1	O=C(O)/C=C\C(=O)O	O=C([O-])/C=C\C(=O)O	mol1364	O=C(O)/C=C\C(=O)O
7.41	OCHEM	1	0	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=[OH+])c1,C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@H](CCc1ccccc1)NC[C@@H]([OH2+])c1ccc(O)c(C(N)=O)c1	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	mol31862	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1
9.36	OCHEM	0	-1	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1,C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1,C[C@H](CCc1ccccc1)NC[C@@H]([O-])c1ccc(O)c(C(N)=O)c1,C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C([NH-])=O)c1	mol31862	C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1
10.45	OCHEM	1	0	C[NH2+][C@@H](C)Cc1ccccc1OC	CN[C@@H](C)Cc1ccccc1OC	mol31863	CN[C@@H](C)Cc1ccccc1OC
2.87	OCHEM	1	0	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H]([OH2+])[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H]([OH2+])[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(O)=[OH+])[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H]([OH2+])C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6[OH2+])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol31864	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
8.21	OCHEM	0	-1	C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H]([O-])[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6[O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H]([O-])[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H]([O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C-](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	mol31864	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
2.89	OCHEM	1	0	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2[OH2+])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(O)=[OH+])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([OH2+])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H]([OH2+])[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol31865	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
8.14	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([O-])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol31865	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
9.36	OCHEM	-1	-2	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([O-])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H]([O-])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H]([O-])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H]([O-])[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([O-])[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([O-])[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H]([O-])[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H](O)[C@H]2[O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H]([O-])[C@H]2O)C=C[C@H]3[C@H]1C5	mol31865	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
2.92	OCHEM	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.525	OCHEM	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3.4	OCHEM	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.5100002288818	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8800001144409	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
2.88000011444092	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
3.2	AttenGpKa training set	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
10.8	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2[N-]1	mol29738	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
1.67	OCHEM	2	1	OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@H]1[OH2+],OC[C@H]1O[C@@H](n2c[nH+]c3c2N=CNC[C@H]3O)C[C@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3[OH2+])C[C@H]1[OH2+],OC[C@H]1O[C@@H](n2c[nH+]c3c2N=CNC[C@H]3[OH2+])C[C@H]1O,O[C@@H]1CNC=Nc2c1ncn2[C@H]1C[C@@H]([OH2+])[C@@H](C[OH2+])O1,O[C@@H]1CNC=Nc2c1[nH+]cn2[C@H]1C[C@@H](O)[C@@H](C[OH2+])O1,OC[C@H]1O[C@@H](n2c[nH+]c3c2[NH+]=CNC[C@H]3O)C[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3[OH2+])C[C@H]1O,O[C@@H]1C[C@H](n2cnc3c2N=CNC[C@H]3[OH2+])O[C@@H]1C[OH2+],O[C@@H]1CNC=[NH+]c2c1ncn2[C@H]1C[C@@H](O)[C@@H](C[OH2+])O1	OC[C@H]1O[C@@H](n2c[nH+]c3c2N=CNC[C@H]3O)C[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3[OH2+])C[C@H]1O,O[C@@H]1CNC=Nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](C[OH2+])O1,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@H]1O	mol31866	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O
5.5	OCHEM	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3c2N=CNC[C@H]3O)C[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3[OH2+])C[C@H]1O,O[C@@H]1CNC=Nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](C[OH2+])O1,OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@H]1O	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O	mol31866	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O
10.07	OCHEM	1	0	C[NH2+]C[C@@H](C)c1ccccc1	CNC[C@@H](C)c1ccccc1	mol31867	CNC[C@@H](C)c1ccccc1
6.488	OCHEM	1	0	O[C@@H](C[NH2+]c1ccccn1)c1ccccc1,O[C@@H](CNc1cccc[nH+]1)c1ccccc1,[OH2+][C@@H](CNc1ccccn1)c1ccccc1	O[C@@H](CNc1ccccn1)c1ccccc1	mol31868	O[C@@H](CNc1ccccn1)c1ccccc1
8.29	OCHEM	1	0	CC(C)NC[C@@H](O)c1ccc([NH2+]S(C)(=O)=O)cc1,CC(C)[NH2+]C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1,CC(C)NC[C@@H]([OH2+])c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	mol31869	CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1
9.72	OCHEM	0	-1	CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@@H]([O-])c1ccc(NS(C)(=O)=O)cc1,CC(C)NC[C@@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol31869	CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1
8.26	OCHEM	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol5227	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
5.90000009536743	QSARToolbox	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol5227	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
8.26000022888184	QSARToolbox	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol5227	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
9.6	OCHEM	0	-1	CNC[C@@H](O)c1ccc(O)cc1,C[NH2+]C[C@@H](O)c1ccc([O-])cc1	CNC[C@@H]([O-])c1ccc(O)cc1,CNC[C@@H](O)c1ccc([O-])cc1	mol31870	CNC[C@@H](O)c1ccc(O)cc1
3.033	OCHEM	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.366	OCHEM	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.13000011444092	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.55000019073486	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
2.9300000667572	QSARToolbox	-1	-2	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.53999996185303	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.40000009536743	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.48999977111816	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
2.90000009536743	QSARToolbox	-1	-2	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.04999995231628	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.0	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
2.99	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)[C@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@H](O)[C@@H](O)C(=O)O	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
14.14	AttenGpKa training set	-3	-4	O=C(O)[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-](O)[C@@H](O)C(=O)[O-],O=C([O-])[C@H]([O-])[C@@H]([O-])C(=O)O,O=C([O-])[C@H]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@@H](O)C(=O)O,O=C(O)[C-]([O-])[C@@H](O)C(=O)[O-]	O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C-]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C@H]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22545	O=C(O)[C@H](O)[C@@H](O)C(=O)O
8.65	OCHEM	1	0	CC(C)(C)NC[C@@H]([OH2+])c1cc(O)cc(O)c1,CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1	CC(C)(C)[NH2+]C[C@@H](O)c1cc([O-])cc(O)c1,CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1	mol31871	CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1
5.02	OCHEM	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol505	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
5.1	Hunt	0	-1	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol505	CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
2.33	OCHEM	0	-1	O=C(O)[C@H](Br)CBr	O=C([O-])[C@H](Br)CBr	mol22482	O=C(O)C(Br)CBr
2.17	AttenGpKa training set	0	-1	O=C(O)[C@H](Br)CBr	O=C([O-])[C@H](Br)CBr	mol22482	O=C(O)C(Br)CBr
4.68	OCHEM	0	-1	O=C(NBr)C(Cl)Cl	O=C(NBr)[C-](Cl)Cl,O=C([N-]Br)C(Cl)Cl	mol31872	O=C(NBr)C(Cl)Cl
4.02	OCHEM	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.93	OCHEM	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.91000008583069	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.95000004768372	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
3.9300000667572	QSARToolbox	0	-1	CC(Cl)=CC(=O)O	CC(Cl)=CC(=O)[O-]	mol31873	CC(Cl)=CC(=O)O
4.99	OCHEM	0	-1	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl	O=C([O-])c1ccccc1C(=O)C(Cl)(Cl)Cl	mol31874	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl	O=C([O-])c1ccccc1C(=O)C(Cl)(Cl)Cl	mol31874	O=C(O)c1ccccc1C(=O)C(Cl)(Cl)Cl
12.12	OCHEM	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1000003814697	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1199998855591	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.0799999237061	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	COc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol31875	COc1ccc(C(O)C(Cl)(Cl)Cl)cc1
7.64	OCHEM	0	-1	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	O=S(=O)(/C=C/c1ccc([O-])cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol31876	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.6399998664856	QSARToolbox	0	-1	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	O=S(=O)(/C=C/c1ccc([O-])cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol31876	O=S(=O)(/C=C/c1ccc(O)cc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
3.26	OCHEM	0	-1	C[C@H](Oc1ccc(Cl)cc1)C(=O)O	C[C@H](Oc1ccc(Cl)cc1)C(=O)[O-],C[C-](Oc1ccc(Cl)cc1)C(=O)O	mol31878	CC(Oc1ccc(Cl)cc1)C(=O)O
6.6	OCHEM	1	0	C[NH+](C)C[C@@H](F)C(F)(F)F	CN(C)C[C@@H](F)C(F)(F)F	mol31879	CN(C)CC(F)C(F)(F)F
6.59999990463257	QSARToolbox	1	0	C[NH+](C)C[C@@H](F)C(F)(F)F	CN(C)C[C@@H](F)C(F)(F)F	mol31879	CN(C)CC(F)C(F)(F)F
7.1	OCHEM	1	0	[NH3+]C[C@@H](F)C(F)(F)F	NC[C@@H](F)C(F)(F)F	mol31880	NCC(F)C(F)(F)F
7.09999990463257	QSARToolbox	1	0	[NH3+]C[C@@H](F)C(F)(F)F	NC[C@@H](F)C(F)(F)F	mol31880	NCC(F)C(F)(F)F
5.44	OCHEM	0	-1	O=C(O)Cc1ccc(OC(F)(F)F)cc1	O=C(O)[CH-]c1ccc(OC(F)(F)F)cc1,O=C([O-])Cc1ccc(OC(F)(F)F)cc1	mol31881	O=C(O)Cc1ccc(OC(F)(F)F)cc1
5.44000005722046	QSARToolbox	0	-1	O=C(O)Cc1ccc(OC(F)(F)F)cc1	O=C(O)[CH-]c1ccc(OC(F)(F)F)cc1,O=C([O-])Cc1ccc(OC(F)(F)F)cc1	mol31881	O=C(O)Cc1ccc(OC(F)(F)F)cc1
3.51	OCHEM	0	-1	COC(=O)[C@]12C[C@](C(=O)O)(C1)C2	COC(=O)[C@]12C[C@](C(=O)[O-])(C1)C2	mol22371	COC(=O)C12CC(C(=O)O)(C1)C2
3.50999999046326	QSARToolbox	0	-1	COC(=O)[C@]12C[C@](C(=O)O)(C1)C2	COC(=O)[C@]12C[C@](C(=O)[O-])(C1)C2	mol22371	COC(=O)C12CC(C(=O)O)(C1)C2
9.51	OCHEM	0	-1	CCOC(=O)C=C(C)O	CCOC(=O)C=C(C)[O-]	mol31882	CCOC(=O)C=C(C)O
9.5100002	OCHEM	0	-1	CCOC(=O)C=C(C)O	CCOC(=O)C=C(C)[O-]	mol31882	CCOC(=O)C=C(C)O
9.51000022888184	QSARToolbox	0	-1	CCOC(=O)C=C(C)O	CCOC(=O)C=C(C)[O-]	mol31882	CCOC(=O)C=C(C)O
5.73	OCHEM	1	0	COC(=O)/C=C(\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(O)=C/C(=O)OC)c1,COC(=O)/C=C(\[O-])c1ccc[n+](C)c1	mol31209	COC(=O)/C=C(\O)c1ccc[n+](C)c1
5.73000001907349	QSARToolbox	1	0	COC(=O)/C=C(\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(O)=C/C(=O)OC)c1,COC(=O)/C=C(\[O-])c1ccc[n+](C)c1	mol31209	COC(=O)/C=C(\O)c1ccc[n+](C)c1
7.89	OCHEM	0	-1	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[O-]	mol31883	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
7.8899998664856	QSARToolbox	0	-1	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[O-]	mol31883	Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
4.11	OCHEM	1	0	CCOC(=[OH+])c1ccc(CON)cc1,CCOC(=O)c1ccc(CO[NH3+])cc1	CCOC(=O)c1ccc(CON)cc1	mol31884	CCOC(=O)c1ccc(CON)cc1
4.1100001335144	QSARToolbox	1	0	CCOC(=[OH+])c1ccc(CON)cc1,CCOC(=O)c1ccc(CO[NH3+])cc1	CCOC(=O)c1ccc(CON)cc1	mol31884	CCOC(=O)c1ccc(CON)cc1
4.85	OCHEM	0	-1	COc1cc(/C=C/C(=O)c2ccc(O)c(=O)cc2)cc(OC)c1OC	COc1cc(/C=C/C(=O)c2ccc([O-])c(=O)cc2)cc(OC)c1OC	mol31301	COc1cc(/C=C/C(=O)c2ccc(O)c(=O)cc2)cc(OC)c1OC
4.38	OCHEM	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
4.3800001	OCHEM	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
4.37	OCHEM	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
4.38000011444092	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
4.36999988555908	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1	COc1cccc(C=CC(=O)[O-])c1	mol31885	COc1cccc(C=CC(=O)O)c1
1.79	OCHEM	0	-1	COc1ccc(C(=O)C(=O)O)cc1OC	COc1ccc(C(=O)C(=O)[O-])cc1OC	mol23470	COc1ccc(C(=O)C(=O)O)cc1OC
1.78999996185303	QSARToolbox	0	-1	COc1ccc(C(=O)C(=O)O)cc1OC	COc1ccc(C(=O)C(=O)[O-])cc1OC	mol23470	COc1ccc(C(=O)C(=O)O)cc1OC
3.83	OCHEM	0	-1	Cc1oc(=O)cc(O)c1C(=O)c1ccccc1	Cc1oc(=O)cc([O-])c1C(=O)c1ccccc1	mol31886	Cc1oc(=O)cc(O)c1C(=O)c1ccccc1
3.7	OCHEM	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2	mol31887	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2
3.70000004768372	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2	mol31887	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOC2
4.06	OCHEM	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	mol23269	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2
4.05999994277954	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOC2	mol23269	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOC2
1.75	OCHEM	0	-1	O=C(O)c1cc(=O)c2cc3c(cc2o1)CCCC3	O=C([O-])c1cc(=O)c2cc3c(cc2o1)CCCC3	mol31888	O=C(O)c1cc(=O)c2cc3c(cc2o1)CCCC3
9.19	OCHEM	0	-1	C/C(O)=C/C(=O)CC(C)C	C/C(O)=C/C(=O)[CH-]C(C)C,[CH2-]/C(O)=C/C(=O)CC(C)C,C/C([O-])=C/C(=O)CC(C)C	mol31889	C/C(O)=C/C(=O)CC(C)C
9.1899995803833	QSARToolbox	0	-1	C/C(O)=C/C(=O)CC(C)C	C/C(O)=C/C(=O)[CH-]C(C)C,[CH2-]/C(O)=C/C(=O)CC(C)C,C/C([O-])=C/C(=O)CC(C)C	mol31889	C/C(O)=C/C(=O)CC(C)C
3.76	OCHEM	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)[O-]	mol31890	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)O
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)[O-]	mol31890	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)O
7.7	OCHEM	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24300	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24300	NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.59	OCHEM	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.9	OCHEM	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.58999991416931	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.60999989509583	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
8.48999977111816	QSARToolbox	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.61	AttenGpKa training set	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
7.85	AttenGpKa training set	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
4.59	OCHEM	0	-1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)O)C1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)[O-])C1	mol31891	CC(C(=O)O)C1CCC[C@@H](C)C1
4.59000015258789	QSARToolbox	0	-1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)O)C1	C[C@@H]1CCC[C@H]([C@@H](C)C(=O)[O-])C1	mol31891	CC(C(=O)O)C1CCC[C@@H](C)C1
4.44	OCHEM	0	-1	Cc1cccc(C=CC(=O)O)c1	Cc1cccc(C=CC(=O)[O-])c1	mol31892	Cc1cccc(C=CC(=O)O)c1
4.4400001	OCHEM	0	-1	Cc1cccc(C=CC(=O)O)c1	Cc1cccc(C=CC(=O)[O-])c1	mol31892	Cc1cccc(C=CC(=O)O)c1
4.44000005722046	QSARToolbox	0	-1	Cc1cccc(C=CC(=O)O)c1	Cc1cccc(C=CC(=O)[O-])c1	mol31892	Cc1cccc(C=CC(=O)O)c1
4.43	OCHEM	0	-1	O=C(O)CC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])CC(=O)c1ccc(-c2ccccc2)cc1,O=C(O)[CH-]C(=O)c1ccc(-c2ccccc2)cc1	mol31893	O=C(O)CC(=O)c1ccc(-c2ccccc2)cc1
4.5	OCHEM	1	0	O=C(O)CCCCCCC[n+]1ccccc1	O=C(O)CCCCCC[CH-][n+]1ccccc1,O=C([O-])CCCCCCC[n+]1ccccc1	mol31894	O=C(O)CCCCCCC[n+]1ccccc1
1.99	OCHEM	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
2.38000011444092	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
1.99000000953674	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
2.80999994277954	QSARToolbox	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
1.775	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)O	C[N+](C)(C)CC(=O)[O-]	mol22222	C[N+](C)(C)CC(=O)O
1.82	OCHEM	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=O)O	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]	mol31895	CCCCCCCCCCCC[N+](C)(C)CC(=O)O
1.82000005245209	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=O)O	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]	mol31895	CCCCCCCCCCCC[N+](C)(C)CC(=O)O
1.16	OCHEM	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
1.37000000476837	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
1.1599999666214	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
1.265	AttenGpKa training set	1	0	C[N+](C)(C)c1ccccc1C(=O)O	C[N+](C)(C)c1ccccc1C(=O)[O-]	mol22758	C[N+](C)(C)c1ccccc1C(=O)O
3.6	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
3.02	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
6.59	OCHEM	1	0	CCCCN(CCCC)CP(=[OH+])(OCC)OCC,CCCC[NH+](CCCC)CP(=O)(OCC)OCC	CCCCN(CCCC)CP(=O)(OCC)OCC	mol31897	CCCCN(CCCC)CP(=O)(OCC)OCC
6.67	OCHEM	1	0	CCOP(=O)(C[NH+]1CCCC1)OCC,CCOP(=[OH+])(CN1CCCC1)OCC	CCOP(=O)(CN1CCCC1)OCC	mol31898	CCOP(=O)(CN1CCCC1)OCC
6.67000007629395	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCCC1)OCC,CCOP(=[OH+])(CN1CCCC1)OCC	CCOP(=O)(CN1CCCC1)OCC	mol31898	CCOP(=O)(CN1CCCC1)OCC
3.6	OCHEM	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
3.615	OCHEM	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
3.59999990463257	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
3.63000011444092	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1	CCOP(=O)(OCC)c1ccc(C(=O)[O-])cc1	mol1897	CCOP(=O)(OCC)c1ccc(C(=O)O)cc1
8.22	OCHEM	1	0	NCCOP(=[OH+])(Oc1ccccc1)Oc1ccccc1,[NH3+]CCOP(=O)(Oc1ccccc1)Oc1ccccc1	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1	mol31899	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1
8.22000026702881	QSARToolbox	1	0	NCCOP(=[OH+])(Oc1ccccc1)Oc1ccccc1,[NH3+]CCOP(=O)(Oc1ccccc1)Oc1ccccc1	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1	mol31899	NCCOP(=O)(Oc1ccccc1)Oc1ccccc1
1.53	OCHEM	1	0	C[S@@+]([O-])Cc1cccc(C[S@@+](C)O)n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])[nH+]1	C[S@@+](O)[CH-]c1cccc([CH-][S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)[O-])n1,C[S@@+]([O-])[CH-]c1cccc(C[S@@+](C)O)n1	mol31900	C[S+]([O-])Cc1cccc(C[S+](C)[O-])n1
1.52999997138977	QSARToolbox	1	0	C[S@@+]([O-])Cc1cccc(C[S@@+](C)O)n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])[nH+]1	C[S@@+](O)[CH-]c1cccc([CH-][S@@+](C)O)n1,C[S@@+]([O-])Cc1cccc(C[S@@+](C)[O-])n1,C[S@@+](O)[CH-]c1cccc(C[S@@+](C)[O-])n1,C[S@@+]([O-])[CH-]c1cccc(C[S@@+](C)O)n1	mol31900	C[S+]([O-])Cc1cccc(C[S+](C)[O-])n1
5.22	OCHEM	1	0	C1=[NH+]CCS1	C1=NCCS1	mol31901	C1=NCCS1
10.46	OCHEM	1	0	C[NH+](C)[C@H]1CC[C@H](C)CC1	CN(C)[C@H]1CC[C@H](C)CC1	mol31902	CC1CCC(N(C)C)CC1
8.66	OCHEM	1	0	[NH3+][C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	N[C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	mol31903	NC12C3C4C5C3C1C5C42
8.65999984741211	QSARToolbox	1	0	[NH3+][C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	N[C@]12[C@H]3[C@@H]4C5[C@H]3[C@H]1[C@@H]5[C@@H]42	mol31903	NC12C3C4C5C3C1C5C42
4.95	OCHEM	0	-1	C[Si](C)(CCCC(=O)O)O[Si](CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F	C[Si](C)(CCCC(=O)[O-])O[Si](CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F	mol31904	C[Si](C)(CCCC(=O)O)O[Si](CCC(F)(F)F)(CCC(F)(F)F)CCC(F)(F)F
9.3	OCHEM	1	0	""	C[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C	mol31905	C[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C
3.95	OCHEM	0	-1	O=C(/C=C(\O)C(F)(F)F)c1cccs1	O=C(/C=C(\[O-])C(F)(F)F)c1cccs1	mol31907	O=C(/C=C(\O)C(F)(F)F)c1cccs1
4.01773023605347	QSARToolbox	0	-1	O=C(/C=C(\O)C(F)(F)F)c1cccs1	O=C(/C=C(\[O-])C(F)(F)F)c1cccs1	mol31907	O=C(/C=C(\O)C(F)(F)F)c1cccs1
3.88000011444092	QSARToolbox	0	-1	O=C(/C=C(\O)C(F)(F)F)c1cccs1	O=C(/C=C(\[O-])C(F)(F)F)c1cccs1	mol31907	O=C(/C=C(\O)C(F)(F)F)c1cccs1
9.03	OCHEM	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
9.26	OCHEM	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
8.6	Baltruschat ChEMBL	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
9.5	Baltruschat ChEMBL	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
9.3100004196167	QSARToolbox	1	0	CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	mol91	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
3.76	OCHEM	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
4.83	OCHEM	0	-1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.6	OCHEM	-1	-2	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
4.7	OCHEM	0	-1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.4	OCHEM	-1	-2	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
3.1	OCHEM	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
3.8	Baltruschat ChEMBL	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
3.36	Baltruschat ChEMBL	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.5	Baltruschat ChEMBL	-1	-2	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
4.68	AttenGpKa training set	0	-1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
3.49	AttenGpKa training set	1	0	C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,C[NH+](Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
5.61	AttenGpKa training set	-1	-2	CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol17074	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
7.17	OCHEM	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
8.6	OCHEM	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.6	Baltruschat ChEMBL	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.2	Baltruschat ChEMBL	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.05000019073486	QSARToolbox	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7.28000020980835	QSARToolbox	1	0	COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol16289	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
6.5	OCHEM	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
6.8	OCHEM	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
7.0	OCHEM	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
6.79	OCHEM	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
6.76	AttenGpKa training set	1	0	COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	mol2599	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
4.95	OCHEM	0	-1	CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,CN1/C(=C(\[O-])Nc2cccc[nH+]2)C(=O)c2sccc2S1(=O)=O,C[NH+]1/C(=C(\[O-])Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,CN1/C(=C(\[O-])[NH2+]c2ccccn2)C(=O)c2sccc2S1(=O)=O	CN1/C(=C(\O)[N-]c2ccccn2)C(=O)c2sccc2S1(=O)=O,CN1/C(=C(\[O-])Nc2ccccn2)C(=O)c2sccc2S1(=O)=O	mol31908	CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
3.3	OCHEM	1	0	C[NH+](C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=[OH+])[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([OH2+])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=[OH+])C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([OH2+])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=[OH+])/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH3+])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH3+])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\[NH3+])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol31909	CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
7.7	OCHEM	-2	-3	CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH3+])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	mol31909	CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
9.5	OCHEM	-3	-4	CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2([O-])C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2([O-])C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\[NH-])[O-])C(=O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)/C(=C(\N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c([O-])cccc4[C@@](C)([O-])[C@H]3C[C@@H]12	mol31909	CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
4.4	OCHEM	1	0	C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=[OH+],C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=[OH+])C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(O)=[OH+])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(O)=[OH+])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+][C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N[C@@H](Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O	mol31910	C=CC1=C(C)/C(=C/C2=NC(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
10.83	OCHEM	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	mol31911	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
2.1	OCHEM	0	-1	Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnn[nH+]4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cn[nH+]n4)[C@H]3SC2)s1,Cc1[nH+]nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cc1n[nH+]c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4c[nH+]nn4)[C@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	mol16279	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1
3.2	OCHEM	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)[nH+]n3C)CS[C@H]12)c1csc(N)n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1	mol512	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
2.7	OCHEM	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)[nH+]n3C)CS[C@H]12)c1csc(N)n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]c(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1	mol512	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1
3.2	OCHEM	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.14	OCHEM	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
2.53	OCHEM	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
2.55	Baltruschat ChEMBL	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
9.69999980926514	QSARToolbox	-1	-2	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C-](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C-](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
6.30000019073486	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
2.57	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.11	AttenGpKa training set	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol20392	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
3.4	OCHEM	1	0	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	mol31912	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
9.10000038146973	QSARToolbox	0	-1	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	mol31912	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
2.3	OCHEM	1	0	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	mol30002	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
4.69999980926514	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1	mol30002	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
9.10000038146973	QSARToolbox	-1	-2	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[CH-]c3cccs3)[C@H]2SC1	mol30002	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
2.5	AttenGpKa training set	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1	mol30002	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
2.15	OCHEM	2	1	CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3cc[nH+]cc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1	mol30037	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
4.92	OCHEM	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.69	OCHEM	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
5.0	Baltruschat ChEMBL	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.8	Baltruschat ChEMBL	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.775	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol2303	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
3.11	OCHEM	1	0	Cc1[nH+]cc2c(c1O)CO[C@@H]2c1ccc(Cl)cc1	Cc1ncc2c(c1O)CO[C@@H]2c1ccc(Cl)cc1,Cc1[nH+]cc2c(c1[O-])CO[C@@H]2c1ccc(Cl)cc1	mol31913	Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
4.46	OCHEM	0	-1	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]	mol22473	CC(C)(Oc1ccc(Cl)cc1)C(=O)O
3.2	OCHEM	0	-1	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]	mol22473	CC(C)(Oc1ccc(Cl)cc1)C(=O)O
2.95	AttenGpKa training set	0	-1	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-]	mol22473	CC(C)(Oc1ccc(Cl)cc1)C(=O)O
3.17	OCHEM	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.6	OCHEM	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.4	OCHEM	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.5	OCHEM	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.55	Baltruschat ChEMBL	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.17000007629395	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.42	AttenGpKa training set	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol17077	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.0	OCHEM	0	-1	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O	O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-]	mol355	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
3.3	OCHEM	0	-1	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O	O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-]	mol355	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
2.94	AttenGpKa training set	0	-1	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O	O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1[O-]	mol355	O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
3.4	OCHEM	1	0	C[C@H]1c2cccc(O)c2C(O)=C2C(=[OH+])[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3([OH2+])C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=[OH+])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])[O-])C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=[OH+])/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H]([OH2+])[C@@H]21,C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])[O-])C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])[O-])C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)[O-])C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C([O-])=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/[NH3+])[O-])C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,C[C@H]1c2cccc([O-])c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	mol31914	C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
5.35	OCHEM	0	-1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-],CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]([O-])[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]([O-])[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	mol31915	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
4.6	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	C[C@H](C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1	mol18107	CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
4.42	AttenGpKa training set	0	-1	C[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1	C[C@H](C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1	mol18107	CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
5.3	OCHEM	0	-1	C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O	C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)[O-],C=C([CH-]C(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O	mol31916	C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O
0.39	OCHEM	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
11.5	Baltruschat ChEMBL	-1	-2	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1[O-]	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
11.0299997329712	QSARToolbox	-1	-2	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C-]1[O-]	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
0.389999985694885	QSARToolbox	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
1.3	AttenGpKa training set	1	0	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=[NH+][C@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	mol18106	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
7.73	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.76	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.6	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
7.7	AttenGpKa training set	1	0	Cc1cccc(C)c1NC(=O)[C@@H]1CCCC[NH+]1C	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C	mol20919	Cc1cccc(C)c1NC(=O)C1CCCCN1C
2.7	OCHEM	0	-1	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17475	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
6.12	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.01	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.13000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.153333333	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
8.42	OCHEM	1	0	[NH3+]C[C@H](O)c1ccc(O)c(O)c1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
8.58	OCHEM	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
9.77999973297119	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
8.81999969482422	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol10684	NC[C@H](O)c1ccc(O)c(O)c1
4.3	OCHEM	0	-1	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c([O-])oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C	mol31917	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C
1.8	OCHEM	1	0	O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
11.2399997711182	QSARToolbox	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
1.62000000476837	QSARToolbox	1	0	O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=[NH+][C@@H]1O	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
11.1	AttenGpKa training set	-1	-2	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O	O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1[O-],O=C1[N-]c2ccc(Cl)cc2C(c2ccccc2)=N[C-]1O,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C-]1[O-]	mol29765	O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
4.7	OCHEM	0	-1	CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol12255	CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
8.33	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.3	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.31	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.0	Baltruschat ChEMBL	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
0.0	Baltruschat ChEMBL	1	0	O=C1NC(=[OH+])C(c2ccccc2)(c2ccccc2)N1,O=C1NC(=[OH+])NC1(c1ccccc1)c1ccccc1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.273333333	AttenGpKa training set	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
13.7	AttenGpKa training set	-1	-2	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)[N-]1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
4.1	OCHEM	0	-1	NS(=O)(=O)c1cc(C(=O)[O-])cc([NH+]2CCCC2)c1Oc1ccccc1,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,[NH3+]S(=O)(=O)c1cc(C(=O)[O-])cc(N2CCCC2)c1Oc1ccccc1	[NH-]S(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,NS(=O)(=O)c1cc(C(=O)[O-])cc(N2CCCC2)c1Oc1ccccc1	mol31918	NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
9.4	OCHEM	1	0	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
2.1	Baltruschat ChEMBL	2	1	CC(=[OH+])Nc1ccc(OC[C@@H]([OH2+])CNC(C)C)cc1,CC(=[OH+])Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1,CC(=O)Nc1ccc(OC[C@@H]([OH2+])C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
9.5	AttenGpKa training set	1	0	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
5.91	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
1.9	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]c2ccnn2-c2ccccc2)cc1,Nc1ccc(S(=O)(=O)Nc2cc[nH+]n2-c2ccccc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1	mol28696	Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
4.5	OCHEM	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	mol19256	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
4.08	OCHEM	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	mol19256	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
7.5	OCHEM	0	-1	CCC[C@H](C)C1(CC)C(=O)NC(=S)NC1=O	CCC[C@H](C)C1(CC)C(=O)[N-]C(=S)NC1=O	mol31919	CCC[C@H](C)C1(CC)C(=O)NC(=S)NC1=O
6.18	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
5.8	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
3.1	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)NC(=O)N[NH+]2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
5.7	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	mol637	Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
7.1	OCHEM	1	0	COc1ccccc1N1CCN(CCC[NH2+]c2cc(=O)n(C)c(=O)n2C)CC1,COc1ccccc1N1CC[NH+](CCCNc2cc(=O)n(C)c(=O)n2C)CC1,COc1ccccc1[NH+]1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	mol17519	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
5.0	OCHEM	0	-1	CC(=O)C[C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O	CC(=O)C[C@@H](c1ccccc1)c1c([O-])oc2ccccc2c1=O,[CH2-]C(=O)C[C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O,CC(=O)[CH-][C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O	mol31920	CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
7.8	OCHEM	1	0	CCC[S@@+](O)CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1,CCC[S@@+]([O-])CCCN(CC)C[C@H](O)COc1ccc(C#[NH+])cc1,CCC[S@@+]([O-])CCC[NH+](CC)C[C@H](O)COc1ccc(C#N)cc1	CCC[S@@+](O)CCCN(CC)C[C@H]([O-])COc1ccc(C#N)cc1,CCC[S@@+]([O-])CCCN(CC)C[C@H](O)COc1ccc(C#N)cc1	mol31921	CCC[S+]([O-])CCCN(CC)CC(O)COc1ccc(C#N)cc1
5.0	OCHEM	0	-1	Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1	Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1	mol17488	Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
4.8	Baltruschat ChEMBL	0	-1	Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1	Cc1ccc(C)c(OCCCC(C)(C)C(=O)[O-])c1	mol17488	Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
4.4	OCHEM	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
8.7	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
6.29	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
4.0	Baltruschat ChEMBL	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
5.2	Baltruschat ChEMBL	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
9.08	Baltruschat ChEMBL	0	-1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
8.9	Baltruschat ChEMBL	0	-1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
8.98	Baltruschat ChEMBL	0	-1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
13.15	Baltruschat ChEMBL	0	-1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	COc1ccc2[n-]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
4.13	Baltruschat ChEMBL	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
4.25	AttenGpKa training set	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
8.66	AttenGpKa training set	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1	mol16601	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
0.5	OCHEM	0	-1	O=C(O)P(=O)(O)O	O=C([O-])P(=O)(O)O,O=C(O)P(=O)([O-])O	mol31922	O=C(O)P(=O)(O)O
3.4	OCHEM	-1	-2	O=C([O-])P(=O)(O)O,O=C(O)P(=O)([O-])O	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
7.3	OCHEM	-2	-3	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	O=C([O-])P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
3.60999989509583	QSARToolbox	-1	-2	O=C([O-])P(=O)(O)O,O=C(O)P(=O)([O-])O	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
7.57000017166138	QSARToolbox	-2	-3	O=C([O-])P(=O)([O-])O,O=C(O)P(=O)([O-])[O-]	O=C([O-])P(=O)([O-])[O-]	mol31922	O=C(O)P(=O)(O)O
1.3	OCHEM	4	3	N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(=O)O,N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=[OH+]	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
7.6	OCHEM	1	0	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-],NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-],N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-]	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
1.6	Baltruschat ChEMBL	4	3	N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O	NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(=O)O,NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(O)=[OH+],N=C(N)NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)NCC(=O)O,N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=[OH+])[C@@H](CC1CCCCC1)[NH2+]CC(O)=[OH+],NC(=[NH2+])NCCCNC(=[OH+])[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=[OH+]	mol20393	N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
0.394	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.2	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.170000001788139	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.200000002980232	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.64	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)F	mol22472	O=C(O)C(F)(F)C(F)(F)C(F)(F)F
0.569	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22494	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
0.89	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22494	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
0.84	OCHEM	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol31923	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
8.7	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
8.65	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
8.795	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
5.42999982833862	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
8.57	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c(O)c1,CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([O-])c1,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	mol17457	CC(C)NCC(O)c1ccc(O)c(O)c1
8.58	OCHEM	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
9.0	OCHEM	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
8.9	OCHEM	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
9.69999980926514	QSARToolbox	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
8.55	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
8.72	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
9.72	AttenGpKa training set	0	-1	[NH3+]C[C@H](O)c1ccc([O-])c(O)c1,[NH3+]C[C@H](O)c1ccc(O)c([O-])c1,NC[C@H](O)c1ccc(O)c(O)c1	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
12.0	AttenGpKa training set	-1	-2	NC[C@H](O)c1ccc([O-])c(O)c1,NC[C@H](O)c1ccc(O)c([O-])c1,[NH3+]C[C@H](O)c1ccc([O-])c([O-])c1	NC[C@H](O)c1ccc([O-])c([O-])c1	mol3416	NCC(O)c1ccc(O)c(O)c1
10.5	OCHEM	0	-1	CC(C)Cc1ccccc1O	CC(C)Cc1ccccc1[O-]	mol18555	CC(C)Cc1ccccc1O
10.2	OCHEM	0	-1	CC(C)Cc1ccc(O)cc1	CC(C)Cc1ccc([O-])cc1	mol18554	CC(C)Cc1ccc(O)cc1
10.27	AttenGpKa training set	0	-1	CC(C)Cc1ccc(O)cc1	CC(C)Cc1ccc([O-])cc1	mol18554	CC(C)Cc1ccc(O)cc1
3.6	OCHEM	1	0	O=C(O)C1=CC[NH2+]CC1	O=C([O-])C1=CC[NH2+]CC1,O=C(O)C1=CCNCC1	mol16719	O=C(O)C1=CCNCC1
3.0	OCHEM	1	0	O=C(O)C1=CC[NH2+]CC1	O=C([O-])C1=CC[NH2+]CC1,O=C(O)C1=CCNCC1	mol16719	O=C(O)C1=CCNCC1
9.8	Baltruschat ChEMBL	0	-1	O=C([O-])C1=CC[NH2+]CC1,O=C(O)C1=CCNCC1	O=C([O-])C1=CCNCC1	mol16719	O=C(O)C1=CCNCC1
3.9	OCHEM	1	0	O=C(O)[C@@H]1CCC[NH2+]C1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
2.03	OCHEM	1	0	O=C(O)[C@@H]1CCC[NH2+]C1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
10.32	Baltruschat ChEMBL	0	-1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	O=C([O-])[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
3.45	Baltruschat ChEMBL	1	0	O=C(O)[C@@H]1CCC[NH2+]C1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
10.3	Baltruschat ChEMBL	0	-1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	O=C([O-])[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
10.2	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CCC[NH2+]C1,O=C(O)[C@@H]1CCCNC1	O=C([O-])[C@@H]1CCCNC1	mol16200	O=C(O)C1CCCNC1
4.9	OCHEM	0	-1	CCCCCCCCCCC(=O)O	CCCCCCCCCCC(=O)[O-]	mol18551	CCCCCCCCCCC(=O)O
4.9	OCHEM	0	-1	CCCCCCCCCCCCC(=O)O	CCCCCCCCCCCCC(=O)[O-]	mol18552	CCCCCCCCCCCCC(=O)O
4.1	OCHEM	1	0	Cc1cccc(Cl)c1[NH2+]c1ccccc1CC(=O)O	Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O,Cc1cccc(Cl)c1[NH2+]c1ccccc1CC(=O)[O-]	mol20824	Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
4.2	Baltruschat ChEMBL	1	0	Cc1cccc(Cl)c1[NH2+]c1ccccc1CC(=O)O	Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O,Cc1cccc(Cl)c1[NH2+]c1ccccc1CC(=O)[O-]	mol20824	Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
4.1	OCHEM	0	-1	O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl,O=C([O-])Cc1ccccc1[NH2+]c1cc(Cl)ccc1Cl	O=C([O-])Cc1ccccc1Nc1cc(Cl)ccc1Cl	mol20840	O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl
9.96	OCHEM	1	0	CC[NH+](CC)CCCCC(=O)Nc1c(C)cccc1C	CCN(CC)CCCCC(=O)Nc1c(C)cccc1C	mol19348	CCN(CC)CCCCC(=O)Nc1c(C)cccc1C
10.1	OCHEM	1	0	CC[NH+](CC)[C@H](C)CCCC(=O)Nc1c(C)cccc1C	CCN(CC)[C@H](C)CCCC(=O)Nc1c(C)cccc1C	mol19342	CCN(CC)C(C)CCCC(=O)Nc1c(C)cccc1C
9.03	OCHEM	1	0	CC[NH+](CC)[C@@H](C)CC(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)CC(=O)Nc1c(C)cccc1C	mol19341	CCN(CC)C(C)CC(=O)Nc1c(C)cccc1C
9.35	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCN	mol254	Cc1cccc(C)c1NC(=O)CCCN
9.4	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCN	mol254	Cc1cccc(C)c1NC(=O)CCCN
8.71	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[C@@H](C)[NH3+]	Cc1cccc(C)c1NC(=O)C[C@@H](C)N	mol19343	Cc1cccc(C)c1NC(=O)CC(C)N
9.87	OCHEM	1	0	CC[NH+](CC)[C@@H](C)CCC(=O)Nc1c(C)cccc1C	CCN(CC)[C@@H](C)CCC(=O)Nc1c(C)cccc1C	mol19346	CCN(CC)C(C)CCC(=O)Nc1c(C)cccc1C
10.05	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCCN	mol263	Cc1cccc(C)c1NC(=O)CCCCCN
10.1	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCCN	mol263	Cc1cccc(C)c1NC(=O)CCCCCN
7.33	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@H](C)[NH+](C)C	Cc1cccc(C)c1NC(=O)[C@H](C)N(C)C	mol19347	Cc1cccc(C)c1NC(=O)C(C)N(C)C
7.42	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[NH3+]	Cc1cccc(C)c1NC(=O)CN	mol242	Cc1cccc(C)c1NC(=O)CN
7.7	OCHEM	1	0	Cc1cccc(C)c1NC(=O)C[NH3+]	Cc1cccc(C)c1NC(=O)CN	mol242	Cc1cccc(C)c1NC(=O)CN
7.54	OCHEM	1	0	Cc1cccc(C)c1NC(=O)[C@H](C)[NH3+]	Cc1cccc(C)c1NC(=O)[C@H](C)N	mol17520	Cc1cccc(C)c1NC(=O)C(C)N
7.8	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1NC(=O)[C@H](C)[NH3+]	Cc1cccc(C)c1NC(=O)[C@H](C)N	mol17520	Cc1cccc(C)c1NC(=O)C(C)N
9.36	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CC[C@@H](C)[NH3+]	Cc1cccc(C)c1NC(=O)CC[C@@H](C)N	mol19345	Cc1cccc(C)c1NC(=O)CCC(C)N
9.81	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCN	mol258	Cc1cccc(C)c1NC(=O)CCCCN
9.8	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCCC[NH3+]	Cc1cccc(C)c1NC(=O)CCCCN	mol258	Cc1cccc(C)c1NC(=O)CCCCN
8.75	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CC[NH3+]	Cc1cccc(C)c1NC(=O)CCN	mol246	Cc1cccc(C)c1NC(=O)CCN
8.8	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CC[NH3+]	Cc1cccc(C)c1NC(=O)CCN	mol246	Cc1cccc(C)c1NC(=O)CCN
10.24	OCHEM	1	0	CC[NH+](CC)CCCCCC(=O)Nc1c(C)cccc1C	CCN(CC)CCCCCC(=O)Nc1c(C)cccc1C	mol19349	CCN(CC)CCCCCC(=O)Nc1c(C)cccc1C
9.52	OCHEM	1	0	CC[NH+](CC)CCCC(=O)Nc1c(C)cccc1C	CCN(CC)CCCC(=O)Nc1c(C)cccc1C	mol19344	CCN(CC)CCCC(=O)Nc1c(C)cccc1C
9.79	OCHEM	1	0	Cc1cccc(C)c1NC(=O)CCC[C@H](C)[NH3+]	Cc1cccc(C)c1NC(=O)CCC[C@H](C)N	mol19351	Cc1cccc(C)c1NC(=O)CCCC(C)N
10.24	OCHEM	1	0	CC[NH+](CC)CCCCCCC(=O)Nc1c(C)cccc1C	CCN(CC)CCCCCCC(=O)Nc1c(C)cccc1C	mol19350	CCN(CC)CCCCCCC(=O)Nc1c(C)cccc1C
8.27	OCHEM	0	-1	Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	mol18831	Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
6.24	OCHEM	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol18857	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
9.2	OCHEM	0	-1	Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	mol18843	Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
10.44	OCHEM	0	-1	Cc1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1	Cc1cccc(S(=O)(=O)[N-]c2ccc(N)cc2)c1	mol18854	Cc1cccc(S(=O)(=O)Nc2ccc(N)cc2)c1
7.42	OCHEM	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1	mol18834	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
8.41	OCHEM	0	-1	O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccc(F)cc1)c1ccc(Cl)cc1	mol18845	O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)cc1
5.51	OCHEM	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	mol18856	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
9.65	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1	mol18849	Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
8.85	OCHEM	0	-1	O=S(=O)(Nc1ccc(F)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(F)cc1)c1ccccc1	mol18841	O=S(=O)(Nc1ccc(F)cc1)c1ccccc1
7.51	OCHEM	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	mol18833	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
9.32	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	mol18842	COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
9.19	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol18835	COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
7.19	OCHEM	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	mol18840	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
7.27	OCHEM	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1	mol18847	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
8.24	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Br)cc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(Br)cc1	mol18839	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Br)cc1
9.23	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	mol18850	Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
8.73	OCHEM	0	-1	O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1	O=S(=O)([N-]c1ccc(F)cc1)c1ccc(F)cc1	mol18844	O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1
9.8	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1	COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1	mol18848	COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
8.5	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(Br)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(Br)cc1	mol18828	O=S(=O)(Nc1ccccc1)c1ccc(Br)cc1
6.45	OCHEM	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1	mol18858	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
6.78	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	mol18859	Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
8.78	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	mol18851	Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
9.76	OCHEM	0	-1	Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	mol18855	Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
7.85	OCHEM	0	-1	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1	mol18832	O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1
7.8	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	Cc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	mol18852	Cc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
8.44	OCHEM	0	-1	COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	mol18830	COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
8.61	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(F)cc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(F)cc1	mol18837	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(F)cc1
8.38	OCHEM	0	-1	O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)cc1	O=S(=O)([N-]c1ccc(F)cc1)c1ccc(Br)cc1	mol18846	O=S(=O)(Nc1ccc(F)cc1)c1ccc(Br)cc1
8.9	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1ccc(F)cc1	O=S(=O)([N-]c1ccccc1)c1ccc(F)cc1	mol18827	O=S(=O)(Nc1ccccc1)c1ccc(F)cc1
10.53	OCHEM	0	-1	Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2)cc1	mol18853	Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1
9.02	OCHEM	0	-1	Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1	mol18836	Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
8.3	OCHEM	0	-1	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol18838	O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
8.25	OCHEM	0	-1	O=S(=O)(Nc1ccccc1)c1cccc(Br)c1	O=S(=O)([N-]c1ccccc1)c1cccc(Br)c1	mol18829	O=S(=O)(Nc1ccccc1)c1cccc(Br)c1
5.2	OCHEM	0	-1	[O-][S@+](Cc1ccccc1)c1nc(O)n[nH]1	[O-][S@+](Cc1ccccc1)c1nc(O)n[n-]1,[O-]c1n[nH]c([S@+]([O-])Cc2ccccc2)n1	mol17413	[O-][S+](Cc1ccccc1)c1nc(O)n[nH]1
7.72	OCHEM	-1	-2	[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)O,N[C@H](CCCCCP(=O)([O-])O)C(=O)O,N[C@H](CCCCCP(=O)(O)O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])O)C(=O)[O-]	N[C@H](CCCCCP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-],N[C@H](CCCCCP(=O)([O-])[O-])C(=O)O	mol16120	NC(CCCCCP(=O)(O)O)C(=O)O
9.84	OCHEM	-2	-3	N[C@H](CCCCCP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-],N[C@H](CCCCCP(=O)([O-])[O-])C(=O)O	N[C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-]	mol16120	NC(CCCCCP(=O)(O)O)C(=O)O
2.64	OCHEM	0	-1	[NH3+][C@H](CCCCCP(=O)(O)O)C(=O)[O-],N[C@H](CCCCCP(=O)(O)O)C(=O)O,[NH3+][C@H](CCCCCP(=O)([O-])O)C(=O)O	[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)O,N[C@H](CCCCCP(=O)([O-])O)C(=O)O,N[C@H](CCCCCP(=O)(O)O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])O)C(=O)[O-]	mol16120	NC(CCCCCP(=O)(O)O)C(=O)O
9.84000015258789	QSARToolbox	-2	-3	N[C@H](CCCCCP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-],N[C@H](CCCCCP(=O)([O-])[O-])C(=O)O	N[C@H](CCCCCP(=O)([O-])[O-])C(=O)[O-]	mol16120	NC(CCCCCP(=O)(O)O)C(=O)O
9.35	OCHEM	0	-1	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)O,[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-],N[C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]	mol17412	NC(CCCCCSc1ccccc1O)C(=O)O
9.35000038146973	QSARToolbox	0	-1	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)O,[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-],N[C@H](CCCCCSc1ccccc1[O-])C(=O)O,N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]	mol17412	NC(CCCCCSc1ccccc1O)C(=O)O
6.03	OCHEM	0	-1	Oc1n[nH]c(SCc2ccccc2)n1	Oc1n[n-]c(SCc2ccccc2)n1,[O-]c1n[nH]c(SCc2ccccc2)n1	mol17415	Oc1n[nH]c(SCc2ccccc2)n1
7.85	OCHEM	0	-1	Oc1n[nH]c(SCc2ccccc2)n1	Oc1n[n-]c(SCc2ccccc2)n1,[O-]c1n[nH]c(SCc2ccccc2)n1	mol17415	Oc1n[nH]c(SCc2ccccc2)n1
11.6	OCHEM	0	-1	c1ccc(CSc2ncc[nH]2)cc1	c1ccc(CSc2ncc[n-]2)cc1	mol17410	c1ccc(CSc2ncc[nH]2)cc1
8.55	OCHEM	0	-1	[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O	N[C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-]	mol17411	NC(CCCCCSc1cc(Cl)ccc1O)C(=O)O
8.55000019073486	QSARToolbox	0	-1	[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O	N[C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)O,[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)[O-],N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-]	mol17411	NC(CCCCCSc1cc(Cl)ccc1O)C(=O)O
7.38	OCHEM	0	-1	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)O,[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	mol17409	NC(CCCCCS(=O)(=O)c1ccccc1O)C(=O)O
7.38000011444092	QSARToolbox	0	-1	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)O,[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-],N[C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)O	mol17409	NC(CCCCCS(=O)(=O)c1ccccc1O)C(=O)O
4.79	OCHEM	0	-1	O=S(=O)(Cc1ccccc1)c1nc(O)n[nH]1	O=S(=O)(Cc1ccccc1)c1nc(O)n[n-]1,O=S(=O)(Cc1ccccc1)c1nc([O-])n[nH]1	mol17414	O=S(=O)(Cc1ccccc1)c1nc(O)n[nH]1
1.48	OCHEM	2	1	Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)O	Cc1[nH+]nn(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]nn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1nnn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H](N)C(=O)O	mol16807	Cc1nnn(O)c1CC(N)C(=O)O
5.07	OCHEM	0	-1	Cc1nnn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1nnn(O)c1C[C@@H](N)C(=O)O,Cc1nnn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]nn([O-])c1C[C@@H](N)C(=O)O,Cc1n[nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]nn([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]nn(O)c1C[C@@H](N)C(=O)[O-]	Cc1[nH+]nn([O-])c1C[C@@H](N)C(=O)[O-],Cc1nnn([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1nnn(O)c1C[C@@H](N)C(=O)[O-],Cc1nnn([O-])c1C[C@@H](N)C(=O)O	mol16807	Cc1nnn(O)c1CC(N)C(=O)O
9.24	OCHEM	-1	-2	Cc1[nH+]nn([O-])c1C[C@@H](N)C(=O)[O-],Cc1nnn([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1nnn(O)c1C[C@@H](N)C(=O)[O-],Cc1nnn([O-])c1C[C@@H](N)C(=O)O	Cc1nnn([O-])c1C[C@@H](N)C(=O)[O-]	mol16807	Cc1nnn(O)c1CC(N)C(=O)O
1.48000001907349	QSARToolbox	2	1	Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)O	Cc1[nH+]nn(O)c1C[C@@H](N)C(=O)O,Cc1[nH+][nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]nn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1nnn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]nn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1n[nH+]n(O)c1C[C@@H](N)C(=O)O	mol16807	Cc1nnn(O)c1CC(N)C(=O)O
4.8	OCHEM	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
1.94	OCHEM	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
10.0	OCHEM	-1	-2	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)[O-],Cc1onc([O-])c1C[C@H](N)C(=O)O	Cc1onc([O-])c1C[C@H](N)C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
5.12	OCHEM	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
2.5	OCHEM	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
10.1	OCHEM	-1	-2	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)[O-],Cc1onc([O-])c1C[C@H](N)C(=O)O	Cc1onc([O-])c1C[C@H](N)C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
10.09	OCHEM	-1	-2	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)[O-],Cc1onc([O-])c1C[C@H](N)C(=O)O	Cc1onc([O-])c1C[C@H](N)C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
5.2	Baltruschat ChEMBL	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
2.1	Baltruschat ChEMBL	1	0	Cc1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cc1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)O	Cc1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cc1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cc1onc(O)c1C[C@H](N)C(=O)O,Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]	mol16808	Cc1onc(O)c1CC(N)C(=O)O
2.81	OCHEM	1	0	Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]cn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)O	Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H](N)C(=O)O,Cc1ncn(O)c1C[C@@H](N)C(=O)O,Cc1ncn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	mol16810	Cc1ncn(O)c1CC(N)C(=O)O
10.2	OCHEM	-1	-2	Cc1ncn([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1ncn(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H](N)C(=O)[O-],Cc1ncn([O-])c1C[C@@H](N)C(=O)O	Cc1ncn([O-])c1C[C@@H](N)C(=O)[O-]	mol16810	Cc1ncn(O)c1CC(N)C(=O)O
8.82	OCHEM	-1	-2	Cc1ncn([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1ncn(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H](N)C(=O)[O-],Cc1ncn([O-])c1C[C@@H](N)C(=O)O	Cc1ncn([O-])c1C[C@@H](N)C(=O)[O-]	mol16810	Cc1ncn(O)c1CC(N)C(=O)O
2.80999994277954	QSARToolbox	1	0	Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)O,Cc1[nH+]cn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)O	Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H](N)C(=O)O,Cc1ncn(O)c1C[C@@H](N)C(=O)O,Cc1ncn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1[nH+]cn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	mol16810	Cc1ncn(O)c1CC(N)C(=O)O
5.78	OCHEM	0	-1	N[C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)O	N[C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O
1.78	OCHEM	1	0	[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-],N[C@@H](Cc1cc[nH+]n1O)C(=O)O,[NH3+][C@@H](Cc1ccnn1O)C(=O)O	N[C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)O	mol16806	NC(Cc1ccnn1O)C(=O)O
9.48	OCHEM	-1	-2	N[C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)[O-]	N[C@@H](Cc1ccnn1[O-])C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O
1.77999997138977	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-],N[C@@H](Cc1cc[nH+]n1O)C(=O)O,[NH3+][C@@H](Cc1ccnn1O)C(=O)O	N[C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)O,N[C@@H](Cc1ccnn1O)C(=O)O	mol16806	NC(Cc1ccnn1O)C(=O)O
2.05	OCHEM	1	0	Cc1c[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)O	Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H](N)C(=O)O	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
9.81	OCHEM	-1	-2	Cc1cnn(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H](N)C(=O)O,Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	Cc1cnn([O-])c1C[C@@H](N)C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
5.89	OCHEM	0	-1	Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H](N)C(=O)O	Cc1cnn(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H](N)C(=O)O,Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)[O-]	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
2.04999995231628	QSARToolbox	1	0	Cc1c[nH+]n(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)O	Cc1c[nH+]n(O)c1C[C@@H](N)C(=O)[O-],Cc1cnn([O-])c1C[C@@H]([NH3+])C(=O)O,Cc1cnn(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1cnn(O)c1C[C@@H](N)C(=O)O	mol16809	Cc1cnn(O)c1CC(N)C(=O)O
4.0	OCHEM	0	-1	Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c([O-])c2c1	Cc1ccc2nc3sc(S(C)(=O)=O)nc3c([O-])c2c1	mol17950	Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1
1.5	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c(O)c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(S(C)(=O)=O)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(S(C)(=O)=O)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc(S(C)(=O)=O)nc3c([O-])c2c1	mol17950	Cc1ccc2nc3sc(S(C)(=O)=O)nc3c(O)c2c1
5.7	OCHEM	0	-1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
0.5	AttenGpKa training set	1	0	CSc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CSc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
10.5	AttenGpKa training set	0	-1	CSc1nc2c(O)c3cc(F)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CSc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17948	CSc1nc2c(O)c3cc(F)ccc3nc2s1
5.9	OCHEM	0	-1	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	[O-]c1c2ccccc2nc2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
0.5	AttenGpKa training set	1	0	Oc1c2ccccc2nc2sc(Cl)[nH+]c12,Oc1c2ccccc2[nH+]c2sc(Cl)nc12,[O-]c1c2ccccc2[nH+]c2sc(Cl)[nH+]c12	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
9.5	AttenGpKa training set	0	-1	Oc1c2ccccc2nc2sc(Cl)nc12,[O-]c1c2ccccc2nc2sc(Cl)[nH+]c12,[O-]c1c2ccccc2[nH+]c2sc(Cl)nc12	[O-]c1c2ccccc2nc2sc(Cl)nc12	mol17941	Oc1c2ccccc2nc2sc(Cl)nc12
7.9	OCHEM	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
1.0	AttenGpKa training set	3	2	CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
5.3	AttenGpKa training set	2	1	CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)[nH+]c12	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
12.0	AttenGpKa training set	1	0	CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12,CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12	mol17949	CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12
6.5	OCHEM	1	0	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
0.9	AttenGpKa training set	3	2	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
4.1	AttenGpKa training set	2	1	CSc1nc2c([NH+](C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3[nH+]c2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1	CSc1nc2c(N(C)CCC[NH+](C)C)c3ccccc3nc2s1,CSc1[nH+]c2c(N(C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c([NH+](C)CCCN(C)C)c3ccccc3nc2s1,CSc1nc2c(N(C)CCCN(C)C)c3ccccc3[nH+]c2s1	mol17938	CSc1nc2c(N(C)CCCN(C)C)c3ccccc3nc2s1
8.3	OCHEM	1	0	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
5.0	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
10.3	AttenGpKa training set	0	-1	CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(F)ccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1	mol17943	CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1
4.6	OCHEM	0	-1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
0.8	AttenGpKa training set	1	0	CSc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CSc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CSc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
9.9	AttenGpKa training set	0	-1	CSc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CSc1nc2c(O)c3cc(C)ccc3nc2s1,CSc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CSc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17940	CSc1nc2c(O)c3cc(C)ccc3nc2s1
5.5	OCHEM	0	-1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
0.5	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
6.5	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3cc(F)ccc3nc2s1,CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3cc(F)ccc3nc2s1	mol17954	CS(=O)(=O)c1nc2c(O)c3cc(F)ccc3nc2s1
4.9	OCHEM	0	-1	[O-]c1c2cc(F)ccc2nc2sc(Cl)[nH+]c12,[O-]c1c2cc(F)ccc2[nH+]c2sc(Cl)nc12,Oc1c2cc(F)ccc2nc2sc(Cl)nc12	[O-]c1c2cc(F)ccc2nc2sc(Cl)nc12	mol17945	Oc1c2cc(F)ccc2nc2sc(Cl)nc12
7.5	OCHEM	1	0	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
1.0	AttenGpKa training set	3	2	CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
5.9	AttenGpKa training set	2	1	CCN(CC)CCC[NH2+]c1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12,CC[NH+](CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)[nH+]c12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)[nH+]c12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
12.0	AttenGpKa training set	1	0	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)[nH+]c12,CC[NH+](CC)CCCNc1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCC[NH2+]c1c2ccccc2nc2sc(SC)nc12,CCN(CC)CCCNc1c2ccccc2[nH+]c2sc(SC)nc12	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12	mol17953	CCN(CC)CCCNc1c2ccccc2nc2sc(SC)nc12
8.4	OCHEM	1	0	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
4.7	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
10.5	AttenGpKa training set	0	-1	CCN(CC)CC[NH2+]c1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3cc(C)ccc3nc2s1,CC[NH+](CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3[nH+]c2s1,CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3cc(C)ccc3nc2s1	mol17942	CCN(CC)CCNc1nc2c(O)c3cc(C)ccc3nc2s1
5.0	OCHEM	0	-1	Cc1ccc2[nH+]c3sc(Cl)nc3c([O-])c2c1,Cc1ccc2nc3sc(Cl)nc3c(O)c2c1,Cc1ccc2nc3sc(Cl)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(Cl)nc3c([O-])c2c1	mol17939	Cc1ccc2nc3sc(Cl)nc3c(O)c2c1
8.6	OCHEM	0	-1	CN1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
3.2	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1	C[NH+]1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
11.0	AttenGpKa training set	0	-1	CN1CCN(c2[nH+]c3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4ccccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
5.2	OCHEM	0	-1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
0.5	AttenGpKa training set	1	0	CS(=O)(=O)c1nc2c(O)c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3[nH+]c2s1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
7.6	AttenGpKa training set	0	-1	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1,CS(=O)(=O)c1nc2c([O-])c3ccccc3[nH+]c2s1,CS(=O)(=O)c1[nH+]c2c([O-])c3ccccc3nc2s1	CS(=O)(=O)c1nc2c([O-])c3ccccc3nc2s1	mol17937	CS(=O)(=O)c1nc2c(O)c3ccccc3nc2s1
10.0	OCHEM	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
5.0	AttenGpKa training set	2	1	Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc([NH+]4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1	Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c(O)c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)[nH+]c3c([O-])c2c1,Cc1ccc2[nH+]c3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
11.0	AttenGpKa training set	0	-1	Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1,Cc1ccc2nc3sc([NH+]4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2[nH+]c3sc(N4CCN(C)CC4)nc3c([O-])c2c1,Cc1ccc2nc3sc(N4CCN(C)CC4)[nH+]c3c([O-])c2c1	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1	mol17944	Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1
5.9	OCHEM	0	-1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c([O-])c3ccccc3nc2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
0.9	AttenGpKa training set	1	0	CSc1[nH+]c2c(O)c3ccccc3nc2s1,CSc1nc2c(O)c3ccccc3[nH+]c2s1,CSc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
9.2	AttenGpKa training set	0	-1	CSc1nc2c(O)c3ccccc3nc2s1,CSc1[nH+]c2c([O-])c3ccccc3nc2s1,CSc1nc2c([O-])c3ccccc3[nH+]c2s1	CSc1nc2c([O-])c3ccccc3nc2s1	mol17951	CSc1nc2c(O)c3ccccc3nc2s1
8.0	OCHEM	0	-1	CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
1.7	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1	CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
4.4	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1	CN1CC[NH+](c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2[nH+]c3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4[nH+]c3s2)CC1,CN1CC[NH+](c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
10.0	AttenGpKa training set	0	-1	CN1CC[NH+](c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2nc3c([O-])c4cc(F)ccc4[nH+]c3s2)CC1,CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1,CN1CCN(c2[nH+]c3c([O-])c4cc(F)ccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4cc(F)ccc4nc3s2)CC1	mol17946	CN1CCN(c2nc3c(O)c4cc(F)ccc4nc3s2)CC1
9.3	OCHEM	0	-1	CC[NH+](CC)CCNc1nc2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1,CCN(CC)CCNc1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3ccccc3nc2s1	CCN(CC)CCNc1nc2c([O-])c3ccccc3nc2s1	mol17947	CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1
4.7	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c(O)c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1[nH+]c2c(O)c3ccccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1,CC[NH+](CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CCNc1[nH+]c2c(O)c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c(O)c3ccccc3nc2s1	CCN(CC)CCNc1nc2c(O)c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c(O)c3ccccc3nc2s1,CC[NH+](CC)CC[NH2+]c1nc2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c(O)c3ccccc3nc2s1,CC[NH+](CC)CCNc1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CCNc1[nH+]c2c([O-])c3ccccc3[nH+]c2s1,CC[NH+](CC)CCNc1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1nc2c([O-])c3ccccc3[nH+]c2s1,CCN(CC)CC[NH2+]c1[nH+]c2c([O-])c3ccccc3nc2s1,CCN(CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1	mol17947	CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1
4.24	OCHEM	0	-1	CC1=C(O)C[C@@H](Cc2ccc(Br)cc2)C1=O	CC1=C([O-])C[C@@H](Cc2ccc(Br)cc2)C1=O	mol21253	CC1=C(O)CC(Cc2ccc(Br)cc2)C1=O
4.2	OCHEM	0	-1	O=C1C=C(O)CC1	O=C1C=C([O-])CC1	mol21250	O=C1C=C(O)CC1
5.23000001907349	QSARToolbox	0	-1	O=C1C=C(O)CC1	O=C1C=C([O-])CC1	mol21250	O=C1C=C(O)CC1
4.36	AttenGpKa training set	0	-1	O=C1C=C(O)CC1	O=C1C=C([O-])CC1	mol21250	O=C1C=C(O)CC1
4.33	OCHEM	0	-1	O=C(O)CCc1ccc(Br)cc1	O=C([O-])CCc1ccc(Br)cc1	mol21255	O=C(O)CCc1ccc(Br)cc1
4.2	OCHEM	0	-1	O=C1CCC(O)=C1Cc1ccc(Br)cc1	O=C1CCC([O-])=C1Cc1ccc(Br)cc1	mol21254	O=C1CCC(O)=C1Cc1ccc(Br)cc1
4.62	OCHEM	0	-1	Brc1ccc(Cc2nn[nH]n2)cc1	Brc1ccc(Cc2nn[n-]n2)cc1	mol21256	Brc1ccc(Cc2nn[nH]n2)cc1
3.96	OCHEM	0	-1	O=C1C=C(O)C[C@@H]1Cc1ccc(Br)cc1	O=C1C=C([O-])C[C@@H]1Cc1ccc(Br)cc1	mol21252	O=C1C=C(O)CC1Cc1ccc(Br)cc1
4.47	OCHEM	0	-1	CC1=C(O)CCC1=O	CC1=C([O-])CCC1=O	mol21251	CC1=C(O)CCC1=O
4.59	AttenGpKa training set	0	-1	CC1=C(O)CCC1=O	CC1=C([O-])CCC1=O	mol21251	CC1=C(O)CCC1=O
8.7	OCHEM	1	0	F[C@H](Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(Cc2ccccc2)CC1,F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(Cc2ccccc2)CC1	F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1	mol291	FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
6.7	OCHEM	1	0	FC(F)(Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(Cc2ccccc2)CC1,FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(Cc2ccccc2)CC1	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1	mol316	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
8.8	OCHEM	1	0	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1,FC1(Cc2ccccc2)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol290	FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
9.7	OCHEM	1	0	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)cc1,c1ccc(CC2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	mol278	c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
8.5	OCHEM	1	0	CN(Cc1ccccc1)C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,C[NH+](Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1	CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol20696	CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
7.7	OCHEM	1	0	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@H]1F,C[NH+](Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	mol20699	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
9.3	OCHEM	1	0	C[NH+](Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1,CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1	CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1	mol19358	CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
6.9	OCHEM	1	0	CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F,C[NH+](Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F,CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@@H]1F	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F	mol20697	CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
8.0	OCHEM	1	0	C[NH+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F,CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)C[C@H]1F	CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F	mol20695	CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
8.3	OCHEM	1	0	Fc1cccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1,Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)c1,Fc1cccc(CC[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1	mol16647	Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
5.9	OCHEM	1	0	FC(F)(Cc1c[nH]c2ccc(-n3cn[nH+]c3)cc12)CN1CCC(OCc2ccccc2)CC1,FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(OCc2ccccc2)CC1	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1	mol20698	FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
8.2	OCHEM	1	0	c1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1,c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cn[nH+]c5)cc34)CC2)cc1,c1ccc(C[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	mol16070	c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
8.35	OCHEM	0	-1	C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCF,C[C@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CC[NH+]2CCF	C[C@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CCN2CCF	mol18341	C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCF
3.13	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1	mol18342	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1
3.13000011444092	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1	mol18342	CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1
4.56	OCHEM	1	0	C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[NH+]2CC(F)(F)F	C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(F)(F)F,C[C@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CC[NH+]2CC(F)(F)F	mol18346	C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(F)(F)F
5.23	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1	mol18345	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1
5.23000001907349	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)F)CC1	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1	mol18345	CCOC(=O)C1(c2ccccc2)CCN(CC(F)F)CC1
7.43	OCHEM	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCF)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1	mol18344	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1
7.42999982833862	QSARToolbox	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCF)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1	mol18344	CCOC(=O)C1(c2ccccc2)CCN(CCF)CC1
9.42	OCHEM	0	-1	CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C,CC[NH+]1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1[C@@H]2C	CCN1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1[C@@H]2C	mol18343	CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
6.52	OCHEM	1	0	C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[NH+]2CC(F)F	C[C@H]1[C@@H]2Cc3ccc([O-])cc3[C@@]1(C)CC[NH+]2CC(F)F,C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(F)F	mol18347	C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CC(F)F
7.42	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=[OH+])CCCCCN(CC)Cc1ccccc1)Cc1ccccc1,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1)Cc1ccccc1	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1	mol31926	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1
6.92	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=[OH+])CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1Cl)Cc1ccccc1Cl	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl	mol31927	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
7.75	OCHEM	1	0	CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1OCCC	CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC	mol31928	CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC
6.26	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]	mol31929	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
7.46	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1C)Cc1ccccc1C,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=[OH+])CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C	mol31930	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C
6.15	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F	mol31931	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
7.8	OCHEM	1	0	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=[OH+])CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[NH+](CC)Cc1ccccc1OC)Cc1ccccc1OC	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC	mol31932	CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
1.8	OCHEM	2	1	CCCOC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-]	CCCOC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCOC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCOC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCOC(=O)C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],CCCOC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCOC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],CCCOC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-]	mol16267	CCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
1.43	OCHEM	3	2	CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	CNC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)[O-],CNC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,CNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC)CC(=O)[O-])CC(=O)O	mol16265	CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O
2.0	OCHEM	1	0	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.48	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.64	Baltruschat ChEMBL	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.28	Baltruschat ChEMBL	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.6	Baltruschat ChEMBL	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.26000022888184	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.86000001430511	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.78999996185303	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.60000038146973	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.26999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.41000008583069	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.5500001907349	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.5	QSARToolbox	3	2	O=C(O)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.5799999237061	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.07999992370605	QSARToolbox	1	0	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.42000007629395	QSARToolbox	-2	-3	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
1.78999996185303	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.4799995422363	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.55999994277954	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
8.60999965667725	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.1000003814697	QSARToolbox	-4	-5	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol16264	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
10.16	OCHEM	-4	-5	Nc1ccc(C[C@H](C(=O)O)N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1,Nc1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-])cc1,Nc1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O)cc1,Nc1ccc(C[C@H](C(=O)[O-])[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1,[NH3+]c1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1	Nc1ccc(C[C@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])cc1	mol16266	Nc1ccc(CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
1.8	OCHEM	2	1	CCCNC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCNC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O	CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCNC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCNC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],CCCNC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],CCCNC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCNC(=O)C[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,CCCNC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,CCCNC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCNC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],CCCNC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O	mol16262	CCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
2.8	OCHEM	1	0	CC[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CCN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CC[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CCN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CCN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CC[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	mol16268	CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.07	OCHEM	1	0	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C(O)CN(CC[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)[O-],O=C(O)CN(CC[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](COCc1ccccc1)C(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)[C@H](COCc1ccccc1)C(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)[C@H](COCc1ccccc1)C(=O)[O-])CC(=O)O)CC(=O)O	mol16263	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O
8.6	OCHEM	0	-1	Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1,Cc1cnc([N-]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18777	Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
3.6	OCHEM	1	0	Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1ccc([NH2+]S(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	mol18771	Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCO3)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
6.3	OCHEM	1	0	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(O)c2c1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1	mol18768	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1
8.2	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2onc(N)c2c1	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2onc(N)c2c1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2onc(N)c2c1,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NCc1ccc2onc(N)c2c1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2onc([NH-])c2c1	mol31933	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2onc(N)c2c1
5.8	OCHEM	1	0	Cc1c[nH+]c(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1,Cc1cnc([NH2+]C[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1,Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2c1	Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1	mol18767	Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
8.6	OCHEM	0	-1	Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc([N-]CCc2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1,Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1	mol18785	Cc1cnc(NCCc2ccc(F)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
3.8	OCHEM	1	0	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c([NH3+])[nH]nc4c3)c2=O)c1,COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH][nH+]c4c3)c2=O)c1,COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1	mol18791	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4c(N)[nH]nc4c3)c2=O)c1
3.6	OCHEM	1	0	COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc([NH3+])c5c4)c3=O)CC2)cc1,COc1ccc(C2(C[NH2+]c3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1,COc1ccc(C2(CNc3[nH+]cc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1,COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH][nH+]c(N)c5c4)c3=O)CC2)cc1	COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1	mol18776	COc1ccc(C2(CNc3ncc(C)n(CC(=O)NCc4ccc5[nH]nc(N)c5c4)c3=O)CC2)cc1
3.6	OCHEM	1	0	COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1,COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc([NH3+])c4c3)c2=O)c1,COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH][nH+]c(N)c4c3)c2=O)c1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1	mol18788	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc4[nH]nc(N)c4c3)c2=O)c1
5.8	OCHEM	1	0	COc1ccc(CCNc2[nH+]cc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1,COc1ccc(CC[NH2+]c2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1,COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]c[nH+]c4c3)c2=O)cc1	COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1	mol18787	COc1ccc(CCNc2ncc(C)n(CC(=O)NCc3ccc4[nH]cnc4c3)c2=O)cc1
8.6	OCHEM	0	-1	Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc([N-]CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1,Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1	mol18784	Cc1cnc(NCC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
8.6	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18789	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
3.6	OCHEM	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	mol18786	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
5.8	OCHEM	1	0	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2c1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1	mol18780	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
4.0	OCHEM	1	0	Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O,Cc1cc2c[nH+][nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	mol18775	Cc1cc2cn[nH]c2cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
3.6	OCHEM	2	1	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c([NH3+])c2c1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	mol18795	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
3.6	OCHEM	1	0	Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1	mol18781	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
6.7	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[n-]nc2n1	mol18783	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2n1
6.4	OCHEM	1	0	Cc1[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)cc2[nH+]1,Cc1nc2cc(CNC(=O)Cn3c(C)cnc([NH2+]CCc4ccccc4)c3=O)ccc2[nH]1,Cc1nc2cc(CNC(=O)Cn3c(C)c[nH+]c(NCCc4ccccc4)c3=O)ccc2[nH]1	Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1	mol18790	Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1
3.6	OCHEM	2	1	Cc1cnc([NH2+]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1c[nH+]c([NH2+]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1c[nH+]c(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1,Cc1c[nH+]c(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c([NH3+])c2c1,Cc1cnc([NH2+]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1	Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([NH3+])c2c1,Cc1c[nH+]c(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc([NH2+]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1,Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(N)c2c1	mol18778	Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(N)c2c1
4.7	OCHEM	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2[nH+]1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH3+])noc2n1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH+]oc2n1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1	mol18792	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2n1
7.4	OCHEM	1	0	Cc1cnc([NH2+]CCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1,Cc1c[nH+]c(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1,Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2[NH3+])c1	Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1	mol18774	Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1
5.8	OCHEM	1	0	Cc1ccc([NH2+]S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1,Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2c1	Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1	mol18794	Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1
6.3	OCHEM	1	0	Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(O)c2c1,Cc1c[nH+]c(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1,Cc1c[nH+]c([NH2+]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1,Cc1cnc([NH2+]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1	Cc1cnc([NH2+]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1,Cc1c[nH+]c(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc([O-])c2c1,Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1	mol18782	Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1
3.8	OCHEM	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH][nH+]c2c1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH3+])[nH]nc2c1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1	mol18766	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH]nc2c1
8.6	OCHEM	1	0	Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c([NH3+])noc2c1,Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)[nH+]oc2c1,Cc1cnc(NCC2(c3cccc[nH+]3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1,Cc1c[nH+]c(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1,Cc1cnc([NH2+]CC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18772	Cc1cnc(NCC2(c3ccccn3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
8.6	OCHEM	0	-1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1	mol18769	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
8.6	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1ccc([N-]S(=O)(=O)Cc2ccc(Br)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18793	Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
8.6	OCHEM	0	-1	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1,Cc1cnc([N-]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18779	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
8.6	OCHEM	0	-1	Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1,Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1,Cc1cnc([N-]CC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1	mol18770	Cc1cnc(NCC2(c3ccc(F)cc3)CC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1
7.5	OCHEM	1	0	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH+]c(N)sc2c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc([NH3+])sc2c1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1	mol18773	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1
7.8	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19072	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O
7.80000019073486	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3F)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19072	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3F)CS[C@H]12)c1csc(N)n1)C(=O)O
6.5	OCHEM	-2	-3	CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21	CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1[nH+]c(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21	mol19061	CCn1nc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21
6.0	OCHEM	-2	-3	CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1	CCOC(=O)c1nc2cc(O)c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c(O)cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2[nH+]c1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1[nH+]c2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1,CCOC(=O)c1nc2cc([O-])c([O-])cc2nc1C(=O)NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1	mol19055	CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1
7.4	OCHEM	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1	mol19064	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1
7.40000009536743	QSARToolbox	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1	mol19064	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1
6.9	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1	mol19047	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1	mol19047	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1
7.7	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19065	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
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6.40000009536743	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19069	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.9	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1	mol19046	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1	mol19046	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1
8.25	OCHEM	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])cc1F,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)cc1F	mol19063	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)cc1F
7.65	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	mol19073	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
7.65000009536743	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	mol19073	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
7.2	OCHEM	-2	-3	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])cc21	mol19042	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21
5.8	OCHEM	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol19060	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
5.80000019073486	QSARToolbox	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol19060	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
8.5	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1	mol19059	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1
6.9	OCHEM	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	mol19050	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.90000009536743	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	mol19050	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	OCHEM	-1	-2	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	mol19053	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1
7.4	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1	mol19067	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1
7.40000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1	mol19067	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1
7.3	OCHEM	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1	mol19048	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1
7.80000019073486	QSARToolbox	-3	-4	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Br)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Br)c1	mol19048	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1
8.35	OCHEM	-3	-4	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19066	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
8.35000038146973	QSARToolbox	-3	-4	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19066	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19052	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.9	OCHEM	-1	-2	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1	mol19054	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1
6.90000009536743	QSARToolbox	-1	-2	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1	CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1	mol19054	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1
7.0	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19074	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
8.1	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19057	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O
8.10000038146973	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19057	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)O
5.5	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1	mol19043	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1
6.3	OCHEM	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19056	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
6.30000019073486	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19056	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
8.5	OCHEM	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19058	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.6	OCHEM	-2	-3	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)[nH+]c21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c(O)nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c([O-])nc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc([O-])c([O-])nc21	mol19044	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)nc21
6.5	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	mol19068	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
5.8	OCHEM	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1	mol19049	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1
5.80000019073486	QSARToolbox	-2	-3	CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(C#N)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(C#N)c1	mol19049	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(C#N)c1
6.9	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	mol19070	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1
6.90000009536743	QSARToolbox	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c([O-])c3Cl)CS[C@H]12)c1csc(N)n1	mol19070	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1
5.5	OCHEM	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	mol19062	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
7.0	OCHEM	-2	-3	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@H]3SC2)c(=O)c2c(Cl)c([O-])c([O-])cc21	mol19071	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2c(Cl)c(O)c(O)cc21
7.45	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19051	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
7.44999980926514	QSARToolbox	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-]	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol19051	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(F)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
8.0	OCHEM	0	-1	Cc1cnc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)s1,Cc1c[nH+]c(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)s1,Cc1cnc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)s1,Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)s1,Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)s1,Cc1c[nH+]c(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)s1,Cc1c[nH+]c(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)s1	Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)s1,Cc1cnc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)s1,Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)s1,Cc1c[nH+]c(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc([O-])sc23)s1	mol31934	Cc1cnc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)s1
8.0	OCHEM	1	0	CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12,CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH+]c(O)sc12,CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([OH2+])sc12	CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2nc(O)sc12,CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,CC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([O-])sc12,CCN(CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12	mol31935	CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	2	1	[O-]c1ccc(CC[NH2+]CCCCCC[NH2+]CCc2cccc3nc(O)sc23)c2sc(O)[nH+]c12,[O-]c1ccc(CCNCCCCCC[NH2+]CCc2cccc3[nH+]c(O)sc23)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCCCC[NH2+]CCc3cccc4[nH+]c(O)sc34)c2s1,Oc1ccc(CCNCCCCCCNCCc2cccc3nc([OH2+])sc23)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCCCCCNCCc2cccc3[nH+]c(O)sc23)c2sc(O)[nH+]c12,[O-]c1nc2cccc(CC[NH2+]CCCCCC[NH2+]CCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1[nH+]c2cccc(CCNCCCCCCNCCc3ccc(O)c4nc([OH2+])sc34)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCC[NH2+]CCc3cccc4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CCNCCCCCCNCCc3ccc(O)c4[nH+]c([OH2+])sc34)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCNCCc3cccc4[nH+]c(O)sc34)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCCCCCNCCc3cccc4nc([OH2+])sc34)c2s1,Oc1nc2cccc(CCNCCCCCC[NH2+]CCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1nc2c(O)ccc(CCNCCCCCC[NH2+]CCc3cccc4nc([OH2+])sc34)c2s1,Oc1nc2cccc(CC[NH2+]CCCCCCNCCc3ccc(O)c4nc([OH2+])sc34)c2s1,Oc1nc2cccc(CCNCCCCCC[NH2+]CCc3ccc(O)c4nc([OH2+])sc34)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCNCCc3cccc4nc([OH2+])sc34)c2s1,Oc1nc2c(O)ccc(CCNCCCCCCNCCc3cccc4[nH+]c([OH2+])sc34)c2s1,Oc1nc2cccc(CC[NH2+]CCCCCC[NH2+]CCc3ccc(O)c4nc(O)sc34)c2s1,Oc1[nH+]c2cccc(CCNCCCCCCNCCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CC[NH2+]CCCCCCNCCc3ccc(O)c4[nH+]c(O)sc34)c2s1,[O-]c1ccc(CC[NH2+]CCCCCC[NH2+]CCc2cccc3[nH+]c(O)sc23)c2sc(O)nc12	[O-]c1ccc(CCNCCCCCC[NH2+]CCc2cccc3[nH+]c(O)sc23)c2sc(O)nc12,[O-]c1ccc(CC[NH2+]CCCCCCNCCc2cccc3nc(O)sc23)c2sc(O)[nH+]c12,[O-]c1nc2cccc(CC[NH2+]CCCCCC[NH2+]CCc3ccc([O-])c4[nH+]c(O)sc34)c2s1,[O-]c1ccc(CCNCCCCCC[NH2+]CCc2cccc3nc(O)sc23)c2sc(O)[nH+]c12,[O-]c1nc2cccc(CCNCCCCCC[NH2+]CCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1nc2c(O)ccc(CCNCCCCCCNCCc3cccc4[nH+]c(O)sc34)c2s1,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCCCC[NH2+]CCc3cccc4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CCNCCCCCCNCCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CC[NH2+]CCCCCCNCCc3ccc(O)c4nc(O)sc34)c2s1,[O-]c1ccc(CC[NH2+]CCCCCC[NH2+]CCc2cccc3nc(O)sc23)c2sc(O)nc12,[O-]c1ccc(CCNCCCCCCNCCc2cccc3[nH+]c(O)sc23)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCC[NH2+]CCc3cccc4nc(O)sc34)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCNCCc2cccc3[nH+]c(O)sc23)c2sc(O)nc12,[O-]c1nc2cccc(CC[NH2+]CCCCCC[NH2+]CCc3ccc(O)c4nc(O)sc34)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCNCCc3cccc4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CCNCCCCCCNCCc3ccc(O)c4nc([OH2+])sc34)c2s1,[O-]c1nc2c(O)ccc(CCNCCCCCC[NH2+]CCc3cccc4[nH+]c(O)sc34)c2s1,Oc1nc2cccc(CCNCCCCCC[NH2+]CCc3ccc(O)c4nc(O)sc34)c2s1,[O-]c1nc2cccc(CC[NH2+]CCCCCCNCCc3ccc(O)c4[nH+]c(O)sc34)c2s1,Oc1nc2c(O)ccc(CCNCCCCCCNCCc3cccc4nc([OH2+])sc34)c2s1	mol31936	Oc1nc2cccc(CCNCCCCCCNCCc3ccc(O)c4nc(O)sc34)c2s1
8.0	OCHEM	1	0	CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH+]c(O)sc12,CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12,CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([OH2+])sc12	CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2nc(O)sc12,CCCN(CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12,CCC[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([O-])sc12	mol31937	CCCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3[nH+]c(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc([OH2+])sc23)s1,Cc1ccc(CCCOCCS(=O)(=[OH+])CCCNCCc2ccc(O)c3nc(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)s1	Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)s1,Cc1ccc(CCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)s1	mol31938	Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1
8.0	OCHEM	1	0	[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3[nH+]ccs3)c2s1,Oc1nc2c(O)ccc(CCNCCCCCCOCCc3[nH+]ccs3)c2s1,[O-]c1ccc(CCNCCCCCCOCCc2[nH+]ccs2)c2sc(O)[nH+]c12,Oc1ccc(CCNCCCCCCOCCc2nccs2)c2sc([OH2+])nc12,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3nccs3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCCCCCOCCc3nccs3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2nccs2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2[nH+]ccs2)c2sc(O)nc12	[O-]c1nc2c(O)ccc(CCNCCCCCCOCCc3[nH+]ccs3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3nccs3)c2s1,[O-]c1ccc(CCNCCCCCCOCCc2[nH+]ccs2)c2sc(O)nc12,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCCCCOCCc3[nH+]ccs3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2nccs2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCCCCOCCc3nccs3)c2s1,[O-]c1ccc(CCNCCCCCCOCCc2nccs2)c2sc(O)[nH+]c12	mol31939	Oc1nc2c(O)ccc(CCNCCCCCCOCCc3nccs3)c2s1
8.0	OCHEM	1	0	[O-]c1ccc(CC[NH2+]CCCSCCOCCc2cccc[nH+]2)c2sc(O)nc12,[O-]c1ccc(CCNCCCSCCOCCc2cccc[nH+]2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccn3)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCOCCc2ccccn2)c2sc(O)[nH+]c12,Oc1ccc(CCNCCCSCCOCCc2ccccn2)c2sc([OH2+])nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3cccc[nH+]3)c2s1,Oc1nc2c(O)ccc(CCNCCCSCCOCCc3cccc[nH+]3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCCSCCOCCc3ccccn3)c2s1	[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccn3)c2s1,[O-]c1ccc(CCNCCCSCCOCCc2cccc[nH+]2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CCNCCCSCCOCCc3cccc[nH+]3)c2s1,[O-]c1ccc(CCNCCCSCCOCCc2ccccn2)c2sc(O)[nH+]c12,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCSCCOCCc3cccc[nH+]3)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCOCCc2ccccn2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCSCCOCCc3ccccn3)c2s1	mol31940	Oc1nc2c(O)ccc(CCNCCCSCCOCCc3ccccn3)c2s1
8.0	OCHEM	1	0	Oc1nc2c(O)ccc(CC[NH2+]CCCCCOCCCc3ccccc3)c2s1,Oc1ccc(CCNCCCCCOCCCc2ccccc2)c2sc([OH2+])nc12,Oc1[nH+]c2c(O)ccc(CCNCCCCCOCCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCOCCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCOCCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCOCCCc2ccccc2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCCCOCCCc3ccccc3)c2s1,[O-]c1ccc(CCNCCCCCOCCCc2ccccc2)c2sc(O)[nH+]c12	mol31941	Oc1nc2c(O)ccc(CCNCCCCCOCCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccccn1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1cccc[nH+]1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1cccc[nH+]1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1cccc[nH+]1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccn1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1cccc[nH+]1)CCNCCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccn1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc([O-])c2nc(O)sc12	mol31942	O=S(=O)(CCCOCCc1ccccn1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	[O-]c1ccc(CCNCCC[S@+](O)CCOCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCC[S@+](O)CCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCC[S@+](O)CCOCCc2ccccc2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCC[S@+](O)CCOCCc3ccccc3)c2s1,[O-][S@@+](CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,[O-][S@@+](CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCc1ccccc1,[O-]c1ccc(CC[NH2+]CCC[S@+]([O-])CCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CC[NH2+]CCC[S@+]([O-])CCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CCNCCC[S@+](O)CCOCCc3ccccc3)c2s1,[O-]c1ccc(CCNCCC[S@+](O)CCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c([O-])ccc(CC[NH2+]CCC[S@+](O)CCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCC[S@+]([O-])CCOCCc3ccccc3)c2s1,[O-][S@@+](CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,[O-]c1ccc(CCNCCC[S@+]([O-])CCOCCc2ccccc2)c2sc(O)[nH+]c12	mol31943	[O-][S+](CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1
8.0	OCHEM	1	0	Oc1ccc(CCNCCNCCCOCCc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCNCCCOCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1ccc(CCNCC[NH2+]CCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1[nH+]c2c(O)ccc(CCNCCNCCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CC[NH2+]CCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCNCCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCC[NH2+]CCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CC[NH2+]CCCOCCc2ccccc2)c2sc(O)nc12	[O-]c1nc2c(O)ccc(CCNCC[NH2+]CCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCNCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCNCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCNCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CCNCC[NH2+]CCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCNCCCOCCc3ccccc3)c2s1,[O-]c1nc2c([O-])ccc(CC[NH2+]CC[NH2+]CCCOCCc3ccccc3)c2s1	mol31944	Oc1nc2c(O)ccc(CCNCCNCCCOCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(Nc1ccc(CCOCCCSCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1)c1ccccc1,O=S(=O)([NH2+]c1ccc(CCOCCCSCCNCCc2ccc([O-])c3nc(O)sc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(CCOCCCSCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1)c1ccccc1,O=S(=O)([NH2+]c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc([O-])sc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1)c1ccccc1,O=S(=O)([NH2+]c1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1)c1ccccc1	O=S(=O)(Nc1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(CCOCCCSCCNCCc2ccc(O)c3nc([O-])sc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(CCOCCCSCCNCCc2ccc([O-])c3nc(O)sc23)cc1)c1ccccc1,O=S(=O)([N-]c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1)c1ccccc1,O=S(=O)([NH2+]c1ccc(CCOCCCSCCNCCc2ccc([O-])c3nc([O-])sc23)cc1)c1ccccc1	mol31945	O=S(=O)(Nc1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1)c1ccccc1
8.0	OCHEM	1	0	CC(C)(CCCCOCCc1ccccc1[NH3+])CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccccc1N)C[NH2+]CCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc(O)c2nc([OH2+])sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccccc1N)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])C[NH2+]CCc1ccc(O)c2nc([O-])sc12	CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccccc1N)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])CNCCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccccc1N)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])C[NH2+]CCc1ccc([O-])c2nc([O-])sc12,CC(C)(CCCCOCCc1ccccc1[NH3+])CNCCc1ccc([O-])c2nc(O)sc12	mol31946	CC(C)(CCCCOCCc1ccccc1N)CNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	Oc1ccc(CCNCCSCCCOCCc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1	[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccc2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CCNCCSCCCOCCc2ccccc2)c2sc(O)[nH+]c12	mol31947	Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1
8.0	OCHEM	1	0	CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=[OH+])CCOCCc1ccccc1,CN(CCNCCc1ccc(O)c2[nH+]c(O)sc12)C(=O)CCOCCc1ccccc1,CN(CC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)C(=O)CCOCCc1ccccc1,CN(CCNCCc1ccc(O)c2nc([OH2+])sc12)C(=O)CCOCCc1ccccc1,CN(CC[NH2+]CCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1	CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1,CN(CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)C(=O)CCOCCc1ccccc1,CN(CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)C(=O)CCOCCc1ccccc1,CN(CCNCCc1ccc([O-])c2[nH+]c(O)sc12)C(=O)CCOCCc1ccccc1	mol31948	CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1
8.0	OCHEM	1	0	O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCCc1cccc(Cl)c1	O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1cccc(Cl)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1cccc(Cl)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(Cl)c1	mol31949	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(Cl)c1
8.0	OCHEM	0	-1	O=S(=O)(CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccccc1	O=S(=O)(CCNCCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc(O)c2nc(O)sc12)[N-]CCOCCc1ccccc1,O=S(=O)(CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)NCCOCCc1ccccc1,O=S(=O)(CCNCCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccccc1	mol31950	O=S(=O)(CCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1[nH+]ccs1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1nccs1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1[nH+]ccs1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccs1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1[nH+]ccs1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccs1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1[nH+]ccs1)CCNCCc1ccc([O-])c2nc([O-])sc12	mol31951	O=S(=O)(CCCOCCc1nccs1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc(O)c2nc([OH2+])sc12,O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc(O)c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12	O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc([O-])c2[nH+]c(O)sc12	mol31952	O=S(=O)(CCOCCc1ccccc1)NCCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol31953	O=S(=O)(CCCOCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=[OH+])CCCOCCc3ccccc3)c2s1,O=c1[nH]c2c(O)ccc(CC[NH2+]CCCS(=O)(=O)CCCOCCc3ccccc3)c2s1,O=S(=O)(CCCNCCc1ccc(O)c2[nH]c(=[OH+])sc12)CCCOCCc1ccccc1	O=c1[nH]c2c([O-])ccc(CC[NH2+]CCCS(=O)(=O)CCCOCCc3ccccc3)c2s1,O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCCOCCc3ccccc3)c2s1	mol31954	O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1cc2ccccc2o1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1cc2ccccc2o1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1cc2ccccc2o1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol31955	O=S(=O)(CCCOCCc1cc2ccccc2o1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)CNCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12	CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)CNCCc1ccc([O-])c2[nH+]c(O)sc12	mol31956	CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)CNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12,C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12	mol31957	C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	Oc1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCOCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1	mol17421	Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1
8.68	Baltruschat ChEMBL	0	-1	[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCOCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1	[O-]c1ccc(CCNCCOCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c([O-])ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1	mol17421	Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1
7.55	Baltruschat ChEMBL	1	0	Oc1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CC[NH2+]CCOCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCOCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCOCCCOCCc3ccccc3)c2s1	mol17421	Oc1nc2c(O)ccc(CCNCCOCCCOCCc3ccccc3)c2s1
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1ccccc1	mol31958	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccccc1
8.0	OCHEM	1	0	[O-]c1ccc(CC[NH2+]CCCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1[nH+]c2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCCCOCCc3ccccc3)c2s1,Oc1ccc(CCNCCCCCOCCc2ccccc2)c2sc([OH2+])nc12	Oc1nc2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCCCCOCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCOCCc3ccccc3)c2s1	mol31959	Oc1nc2c(O)ccc(CCNCCCCCOCCc3ccccc3)c2s1
8.0	OCHEM	1	0	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.75	Baltruschat ChEMBL	0	-1	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([O-])sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
7.62	Baltruschat ChEMBL	1	0	O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12	mol17420	O=C(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	CC(C)(CNCCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(CNCCc1ccc(O)c2nc([OH2+])sc12)CSCCOCCc1ccccc1N,CC(C)(CNCCc1ccc(O)c2[nH+]c(O)sc12)CSCCOCCc1ccccc1N,CC(C)(CNCCc1ccc([O-])c2[nH+]c(O)sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(C[NH2+]CCc1ccc([O-])c2nc(O)sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(C[NH2+]CCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1N,CC(C)(C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CSCCOCCc1ccccc1N,CC(C)(C[NH2+]CCc1ccc(O)c2nc([O-])sc12)CSCCOCCc1ccccc1[NH3+]	CC(C)(CNCCc1ccc([O-])c2nc(O)sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(C[NH2+]CCc1ccc([O-])c2nc([O-])sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(CNCCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1N,CC(C)(CNCCc1ccc([O-])c2[nH+]c(O)sc12)CSCCOCCc1ccccc1N,CC(C)(C[NH2+]CCc1ccc(O)c2nc([O-])sc12)CSCCOCCc1ccccc1N,CC(C)(CNCCc1ccc(O)c2nc([O-])sc12)CSCCOCCc1ccccc1[NH3+],CC(C)(C[NH2+]CCc1ccc([O-])c2nc(O)sc12)CSCCOCCc1ccccc1N	mol31960	CC(C)(CNCCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1N
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1ccc(F)cc1	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1ccc(F)cc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1ccc(F)cc1	mol31961	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1ccc(F)cc1
8.0	OCHEM	1	0	CC(C)(CCCCOCCc1ccc([NH3+])cc1)CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc([NH3+])cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc([NH3+])cc1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2nc([OH2+])sc12,CC(C)(CCCCOCCc1ccc([NH3+])cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12	CC(C)(CCCCOCCc1ccc([NH3+])cc1)C[NH2+]CCc1ccc([O-])c2nc([O-])sc12,CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccc([NH3+])cc1)CNCCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccc([NH3+])cc1)CNCCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc([O-])c2[nH+]c(O)sc12	mol31962	CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=c1[nH]c2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccc3)c2s1	O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1,O=c1[nH]c2c([O-])ccc(CC[NH2+]CCCSCCOCCc3ccccc3)c2s1	mol17417	O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1
10.19	Baltruschat ChEMBL	-1	-2	O=c1[n-]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1,O=c1[nH]c2c([O-])ccc(CCNCCCSCCOCCc3ccccc3)c2s1	O=c1[n-]c2c([O-])ccc(CCNCCCSCCOCCc3ccccc3)c2s1	mol17417	O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccc([NH2+]S(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([NH2+]S(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([NH2+]S(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([NH2+]S(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc([O-])c2nc([O-])sc12	mol31963	O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc([OH2+])sc12,O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12,Oc1nc2c(O)ccc(CCNCCNC(=[OH+])CCOCCCc3ccccc3)c2s1	O=C(CCOCCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol31964	O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	CN(CC[NH+](C)CCc1ccc([O-])c2nc(O)sc12)C(=O)CCOCCc1ccccc1,CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1,CN(CCc1ccc([O-])c2[nH+]c(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1,CN(CC[NH+](C)CCc1ccc(O)c2nc([O-])sc12)C(=O)CCOCCc1ccccc1	CN(CC[NH+](C)CCc1ccc([O-])c2nc([O-])sc12)C(=O)CCOCCc1ccccc1,CN(CCc1ccc(O)c2nc([O-])sc12)CCN(C)C(=O)CCOCCc1ccccc1,CN(CCc1ccc([O-])c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1	mol31965	CN(CCc1ccc(O)c2nc(O)sc12)CCN(C)C(=O)CCOCCc1ccccc1
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCCc1cccc(C(F)(F)F)c1	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCc1cccc(C(F)(F)F)c1	mol31966	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCc1cccc(C(F)(F)F)c1
8.0	OCHEM	1	0	Oc1[nH+]c2c(O)ccc(CCNCCCSCCOCCc3cccc4ccccc34)c2s1,Oc1ccc(CCNCCCSCCOCCc2cccc3ccccc23)c2sc([OH2+])nc12,Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3cccc4ccccc34)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCOCCc2cccc3ccccc23)c2sc(O)[nH+]c12	Oc1nc2c(O)ccc(CCNCCCSCCOCCc3cccc4ccccc34)c2s1,[O-]c1ccc(CCNCCCSCCOCCc2cccc3ccccc23)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCCSCCOCCc2cccc3ccccc23)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3cccc4ccccc34)c2s1	mol31967	Oc1nc2c(O)ccc(CCNCCCSCCOCCc3cccc4ccccc34)c2s1
8.0	OCHEM	1	0	[NH3+]c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,[NH3+]c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc([O-])c2[nH+]c(O)sc12,Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc(O)sc12,Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,[NH3+]c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,[NH3+]c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12,Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc([OH2+])sc12,Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2[nH+]c(O)sc12,Nc1ccccc1CCOCCS(=O)(=[OH+])CCCNCCc1ccc(O)c2nc(O)sc12	[NH3+]c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc([O-])c2nc(O)sc12,[NH3+]c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc([O-])sc12,[NH3+]c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12,Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc([O-])c2[nH+]c(O)sc12,Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12	mol31968	Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCC[NH2+]c1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCC[NH2+]c1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCNc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCNc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCC[NH2+]c1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCC[NH2+]c1ccccc1)CCNCCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCNc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol31969	O=S(=O)(CCCOCCNc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3cccc[nH+]3)c2s1,[O-]c1ccc(CCNCCCCCCOCCc2cccc[nH+]2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccccn2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCCCCOCCc3cccc[nH+]3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCCCCCOCCc3ccccn3)c2s1,Oc1ccc(CCNCCCCCCOCCc2ccccn2)c2sc([OH2+])nc12,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccccn3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2cccc[nH+]2)c2sc(O)nc12	[O-]c1ccc(CCNCCCCCCOCCc2ccccn2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccccn3)c2s1,[O-]c1ccc(CCNCCCCCCOCCc2cccc[nH+]2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CCNCCCCCCOCCc3cccc[nH+]3)c2s1,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCCCCOCCc3cccc[nH+]3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccccn2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccn3)c2s1	mol31970	Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccn3)c2s1
8.0	OCHEM	1	0	O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1cccc2ccccc12,O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCc1cccc2ccccc12	O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1cccc2ccccc12,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCc1cccc2ccccc12	mol31971	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1cccc2ccccc12
8.0	OCHEM	1	0	Oc1ccc(CCNCCSCCCOCCCc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCSCCCOCCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCCc3ccccc3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCSCCCOCCCc3ccccc3)c2s1	[O-]c1ccc(CCNCCSCCCOCCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCSCCCOCCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCCSCCCOCCCc3ccccc3)c2s1	mol31972	Oc1nc2c(O)ccc(CCNCCSCCCOCCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1	COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1,COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1	mol31973	COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1[nH+]ccc2ccccc12)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1[nH+]ccc2ccccc12)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1[nH+]ccc2ccccc12)CCNCCc1ccc([O-])c2nc(O)sc12	O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1[nH+]ccc2ccccc12)CCNCCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1nccc2ccccc12)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol31974	O=S(=O)(CCCOCCc1nccc2ccccc12)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCSCCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCSCCc1ccccc1	mol31975	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCSCCc1ccccc1
8.0	OCHEM	1	0	[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccn2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccn3)c2s1,[O-]c1ccc(CCNCCSCCCOCCc2cccc[nH+]2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCSCCCOCCc2cccc[nH+]2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3cccc[nH+]3)c2s1,Oc1[nH+]c2c(O)ccc(CCNCCSCCCOCCc3ccccn3)c2s1,Oc1ccc(CCNCCSCCCOCCc2ccccn2)c2sc([OH2+])nc12,Oc1nc2c(O)ccc(CCNCCSCCCOCCc3cccc[nH+]3)c2s1	[O-]c1ccc(CCNCCSCCCOCCc2cccc[nH+]2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CCNCCSCCCOCCc3cccc[nH+]3)c2s1,[O-]c1nc2c([O-])ccc(CC[NH2+]CCSCCCOCCc3cccc[nH+]3)c2s1,[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccn2)c2sc(O)nc12,[O-]c1ccc(CCNCCSCCCOCCc2ccccn2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccn3)c2s1,Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccn3)c2s1	mol31976	Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccn3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccc(O)cc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc(O)cc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CCNCCc1ccc(O)c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(O)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(O)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCc1ccc(O)cc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(O)cc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(O)cc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc([O-])cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	mol31977	O=S(=O)(CCCOCCc1ccc(O)cc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2nc([OH2+])sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCc1cccc2ccccc12)[NH2+]CCCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2nc(O)sc12	mol31978	O=S(=O)(CCOCc1cccc2ccccc12)NCCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=C(CCCCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCc1ccccc1,O=C(CCCCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCc1ccccc1,O=C(CCCCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCc1ccccc1,Oc1nc2c(O)ccc(CCNCCCCCC(=[OH+])NCCc3ccccc3)c2s1,O=C(CCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1	O=C(CCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCc1ccccc1,O=C(CCCCCNCCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1,O=C(CCCCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCc1ccccc1,O=C(CCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCc1ccccc1	mol31979	O=C(CCCCCNCCc1ccc(O)c2nc(O)sc12)NCCc1ccccc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccc(F)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc(F)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(F)cc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc([O-])sc12	mol31980	O=S(=O)(CCCOCCc1ccc(F)cc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	CC(C)(CCCCOCCc1cccc([NH3+])c1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2nc([OH2+])sc12,CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1cccc([NH3+])c1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1cccc([NH3+])c1)CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1cccc([NH3+])c1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2[nH+]c(O)sc12	CC(C)(CCCCOCCc1cccc([NH3+])c1)CNCCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1cccc([NH3+])c1)CNCCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCOCCc1cccc([NH3+])c1)C[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol31981	CC(C)(CCCCOCCc1cccc(N)c1)CNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CCNCCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CCNCCc2ccc([O-])c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc([OH2+])sc23)c1	Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CCNCCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc([O-])c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)[NH2+]CCNCCc2ccc(O)c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1	mol31982	Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1
8.0	OCHEM	1	0	CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc([OH2+])sc12,CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc(O)sc12	CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2nc(O)sc12,CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc([O-])c2[nH+]c(O)sc12	mol31983	CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1	NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1,NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1,[NH-]C(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1	mol31984	NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	0	-1	Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)[nH+]c1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)[nH+]c1,Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)nc1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)[nH+]c1,Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)nc1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)nc1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)nc1	Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)nc1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)nc1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc([O-])sc23)[nH+]c1,Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)nc1	mol31985	Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)nc1
8.0	OCHEM	1	0	Oc1ccc(CCNCCCSCCOCCCc2ccccc2)c2sc([OH2+])nc12,Oc1[nH+]c2c(O)ccc(CCNCCCSCCOCCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCOCCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCCc3ccccc3)c2s1	[O-]c1ccc(CCNCCCSCCOCCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCSCCOCCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCOCCCc2ccccc2)c2sc(O)nc12	mol31986	Oc1nc2c(O)ccc(CCNCCCSCCOCCCc3ccccc3)c2s1
8.0	OCHEM	1	0	Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1,Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc([OH2+])sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)cc1,Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1	Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCCNCCc2ccc(O)c3nc([O-])sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1,Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,Cc1ccc(CCOCC[NH2+]S(=O)(=O)CCCNCCc2ccc([O-])c3nc(O)sc23)cc1	mol31987	Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2[nH+]c(O)sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc(O)sc12	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12	mol31988	O=[N+]([O-])c1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	NC(=[OH+])Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc([OH2+])sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1	NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,NC(=O)Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1	mol31989	NC(=O)Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	Oc1[nH+]c2c(O)ccc(CCNCCCCCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccccc3)c2s1,Oc1ccc(CCNCCCCCCOCCc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CCNCCCCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccccc3)c2s1	mol31990	Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccc3)c2s1
8.0	OCHEM	1	0	C[C@@H](CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc([OH2+])sc12,C[C@@H](CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH+]c(O)sc12,C[C@@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,C[C@@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc(O)sc12	C[C@@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc(O)c2nc([O-])sc12,C[C@@H](CCCCCOCCc1ccccc1)NCCc1ccc([O-])c2[nH+]c(O)sc12,C[C@@H](CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12,C[C@@H](CCCCCOCCc1ccccc1)[NH2+]CCc1ccc([O-])c2nc(O)sc12	mol31991	CC(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([OH2+])sc12,Oc1nc2c(O)ccc(CCNCCNC(=[OH+])CCCOCCc3ccccc3)c2s1,O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=C(CCCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol31992	O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1ccccc1	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1	mol17418	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1
9.07	Baltruschat ChEMBL	0	-1	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1	mol17418	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1
7.35	Baltruschat ChEMBL	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1ccccc1	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCc1ccccc1	mol17418	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCc1ccccc1
8.0	OCHEM	1	0	CSc1cccc(CCOCCS(=O)(=[OH+])CCCNCCc2ccc(O)c3nc(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc([OH2+])sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)c1	CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1	mol31993	CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCCSc1ccccc1	O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCCSc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCCSc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCCSc1ccccc1	mol31994	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCCSc1ccccc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12	O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12	mol31995	O=S(=O)(CCCOCCCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCNCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1,O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCNCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCNCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCNCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)CC[NH2+]CCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCNCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCNCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1	mol31996	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCc1ccccc1
8.0	OCHEM	1	0	O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)NCCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)[NH2+]CCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)[NH2+]CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCc1ccccc1	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)[NH2+]CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)NCCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)[NH2+]CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)NCCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)[NH2+]CCOCc1ccccc1	mol31997	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)NCCOCc1ccccc1
8.0	OCHEM	1	0	[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCC[NH2+]CC(F)(F)c2ccccc2)c2sc(O)nc12,Oc1[nH+]c2c(O)ccc(CCNCCCCCCNCC(F)(F)c3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,Oc1ccc(CCNCCCCCCNCC(F)(F)c2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCCCCCNCC(F)(F)c2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CC[NH2+]CCCCCCNCC(F)(F)c3ccccc3)c2s1,[O-]c1ccc(CCNCCCCCC[NH2+]CC(F)(F)c2ccccc2)c2sc(O)[nH+]c12	[O-]c1nc2c(O)ccc(CCNCCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCCCCNCC(F)(F)c2ccccc2)c2sc(O)nc12,[O-]c1ccc(CCNCCCCCCNCC(F)(F)c2ccccc2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCNCC(F)(F)c3ccccc3)c2s1,[O-]c1ccc(CCNCCCCCC[NH2+]CC(F)(F)c2ccccc2)c2sc(O)nc12,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCCCC[NH2+]CC(F)(F)c3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCCCCCCNCC(F)(F)c3ccccc3)c2s1	mol31998	Oc1nc2c(O)ccc(CCNCCCCCCNCC(F)(F)c3ccccc3)c2s1
8.0	OCHEM	1	0	O=C(NCCCCCCNCCc1ccc(O)c2nc([OH2+])sc12)Nc1ccccc1,O=C(NCCCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)Nc1ccccc1,O=C(NCCCCCCNCCc1ccc(O)c2[nH+]c(O)sc12)Nc1ccccc1,O=C(NCCCCCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)Nc1ccccc1,Oc1nc2c(O)ccc(CCNCCCCCCNC(=[OH+])Nc3ccccc3)c2s1	O=C(NCCCCCCNCCc1ccc(O)c2nc(O)sc12)Nc1ccccc1,O=C(NCCCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)Nc1ccccc1,O=C(NCCCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)Nc1ccccc1,O=C(NCCCCCCNCCc1ccc([O-])c2[nH+]c(O)sc12)Nc1ccccc1	mol31999	O=C(NCCCCCCNCCc1ccc(O)c2nc(O)sc12)Nc1ccccc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol17416	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
6.58	Baltruschat ChEMBL	1	0	O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12	mol17416	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.55	Baltruschat ChEMBL	0	-1	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol17416	O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12,Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12	mol32000	Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	C[NH+](CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCCNCCc1ccc(O)c2nc([OH2+])sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCCNCCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1	CN(CCCNCCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCCNCCc1ccc([O-])c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCCNCCc1ccc(O)c2nc([O-])sc12)S(=O)(=O)CCOCCc1ccccc1,C[NH+](CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)S(=O)(=O)CCOCCc1ccccc1,CN(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1	mol32001	CN(CCCNCCc1ccc(O)c2nc(O)sc12)S(=O)(=O)CCOCCc1ccccc1
8.0	OCHEM	0	-1	CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,CS(=O)(=O)[NH2+]c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,CS(=O)(=O)[NH2+]c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1,CS(=O)(=O)[NH2+]c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1	CS(=O)(=O)[N-]c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,CS(=O)(=O)[NH2+]c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc([O-])sc23)cc1,CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1	mol32002	CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	[O-]c1ccc(CC[NH2+]CCCSCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1ccc(CCNCCCSCCCOCCc2ccccc2)c2sc([OH2+])nc12,Oc1[nH+]c2c(O)ccc(CCNCCCSCCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCSCCCOCCc3ccccc3)c2s1	[O-]c1ccc(CCNCCCSCCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCSCCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCSCCCOCCc2ccccc2)c2sc(O)nc12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCCOCCc3ccccc3)c2s1	mol32003	Oc1nc2c(O)ccc(CCNCCCSCCCOCCc3ccccc3)c2s1
8.0	OCHEM	1	0	Oc1ccc(CCNCCCOCCSCCc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCCOCCSCCc2ccccc2)c2sc(O)[nH+]c12,Oc1[nH+]c2c(O)ccc(CCNCCCOCCSCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCOCCSCCc3ccccc3)c2s1	[O-]c1ccc(CCNCCCOCCSCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCCOCCSCCc2ccccc2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCOCCSCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCOCCSCCc3ccccc3)c2s1	mol32004	Oc1nc2c(O)ccc(CCNCCCOCCSCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCc1ccc(Br)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(Br)cc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(Br)cc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccc(Br)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCc1ccc(Br)cc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccc(Br)cc1)CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccc(Br)cc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12	mol32005	O=S(=O)(CCCOCCc1ccc(Br)cc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1	O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1	mol32006	O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	Oc1[nH+]c2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CCNCCCOCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)nc12	mol17419	Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1
9.23	Baltruschat ChEMBL	0	-1	[O-]c1ccc(CCNCCCOCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)nc12	[O-]c1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,[O-]c1nc2c([O-])ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CCNCCCOCCOCCc2ccccc2)c2sc(O)nc12	mol17419	Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1
7.65	Baltruschat ChEMBL	1	0	Oc1[nH+]c2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)[nH+]c12	[O-]c1ccc(CCNCCCOCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1,[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)nc12	mol17419	Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1
8.0	OCHEM	0	-1	N#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,[NH+]#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,[NH+]#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,[NH+]#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1	[NH+]#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc([O-])sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1,N#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1	mol32007	N#Cc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3nc([OH2+])sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)c1	Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc([O-])c3[nH+]c(O)sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCCNCCc2ccc(O)c3nc([O-])sc23)c1,Cc1cc(C)cc(CCOC[NH2+]S(=O)(=O)CCCNCCc2ccc([O-])c3nc(O)sc23)c1,Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1	mol32008	Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1
8.0	OCHEM	1	0	O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1	O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCc1ccccc1	mol32009	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCc1ccccc1
8.0	OCHEM	1	0	Oc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc([OH2+])sc23)cc1,Oc1ccc(CCOCCCCCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccc(O)cc2)c2sc(O)[nH+]c12,[O-]c1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3[nH+]c(O)sc23)cc1,Oc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1	[O-]c1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1,[O-]c1ccc(CCNCCCCCCOCCc2ccc(O)cc2)c2sc(O)[nH+]c12,Oc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1,[O-]c1ccc(CCOCCCCCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1,[O-]c1ccc(CC[NH2+]CCCCCCOCCc2ccc(O)cc2)c2sc(O)nc12,[O-]c1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)cc1,[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3ccc(O)cc3)c2s1	mol32010	Oc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	0	-1	O=S(=O)(CCCOCCSc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCSc1ccccc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCCOCCSc1ccccc1)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc([O-])c2nc(O)sc12	mol32011	O=S(=O)(CCCOCCSc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol17422	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.58	Baltruschat ChEMBL	0	-1	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[N-]CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([O-])sc12	mol17422	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
7.5	Baltruschat ChEMBL	1	0	O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol17422	O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCCc1ccccc1,O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCOCCCc1ccccc1	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCCc1ccccc1	mol32012	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCCc1ccccc1
8.0	OCHEM	1	0	O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCSCCc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCSCCc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCSCCc1ccccc1	mol32013	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCSCCc1ccccc1
8.0	OCHEM	1	0	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1,O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCOCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCOCCOc1ccccc1	O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCOCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCOCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCOCCOc1ccccc1	mol32014	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCOCCOc1ccccc1
8.0	OCHEM	1	0	CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH+]c(O)sc12,CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([OH2+])sc12,C[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,C[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12	CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12,CN(CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH+]c(O)sc12,C[NH+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc([O-])sc12,C[NH+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2nc(O)sc12	mol32015	CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCCCCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCc1ccccc1,O=S(=O)(CCCCCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCc1ccccc1,O=S(=O)(CCCCCCNCCc1ccc(O)c2nc([OH2+])sc12)CCc1ccccc1,O=S(=O)(CCCCCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCc1ccccc1,O=S(=[OH+])(CCCCCCNCCc1ccc(O)c2nc(O)sc12)CCc1ccccc1	O=S(=O)(CCCCCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCc1ccccc1,O=S(=O)(CCCCCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCc1ccccc1,O=S(=O)(CCCCCCNCCc1ccc(O)c2nc(O)sc12)CCc1ccccc1,O=S(=O)(CCCCCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCc1ccccc1	mol32016	O=S(=O)(CCCCCCNCCc1ccc(O)c2nc(O)sc12)CCc1ccccc1
8.0	OCHEM	1	0	[NH3+]c1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1,Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1,Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc([OH2+])sc23)cc1,[NH3+]c1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1,[NH3+]c1ccc(CCOCCCCCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,[NH3+]c1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)cc1	[NH3+]c1ccc(CCOCCCCCCNCCc2ccc(O)c3nc([O-])sc23)cc1,Nc1ccc(CCOCCCCCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1,[NH3+]c1ccc(CCOCCCCCCNCCc2ccc([O-])c3nc(O)sc23)cc1,Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1,[NH3+]c1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3nc([O-])sc23)cc1,Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,Nc1ccc(CCOCCCCCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1	mol32017	Nc1ccc(CCOCCCCCCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCOc3ccccc3)c2s1,Oc1ccc(CCNCCCSCCOCCOc2ccccc2)c2sc([OH2+])nc12,[O-]c1ccc(CC[NH2+]CCCSCCOCCOc2ccccc2)c2sc(O)[nH+]c12,Oc1[nH+]c2c(O)ccc(CCNCCCSCCOCCOc3ccccc3)c2s1	[O-]c1ccc(CC[NH2+]CCCSCCOCCOc2ccccc2)c2sc(O)nc12,Oc1nc2c(O)ccc(CCNCCCSCCOCCOc3ccccc3)c2s1,[O-]c1ccc(CCNCCCSCCOCCOc2ccccc2)c2sc(O)[nH+]c12,[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCOc3ccccc3)c2s1	mol32018	Oc1nc2c(O)ccc(CCNCCCSCCOCCOc3ccccc3)c2s1
8.0	OCHEM	1	0	O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3[nH+]c(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc(O)c3[nH+]c(O)sc23)cc1	O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCSCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1,O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc([O-])c3[nH+]c(O)sc23)cc1	mol32019	O=[N+]([O-])c1ccc(CCOCCCSCCNCCc2ccc(O)c3nc(O)sc23)cc1
8.0	OCHEM	1	0	CC(C)(CCCCOCCc1ccc([O-])cc1)C[NH2+]CCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2nc([OH2+])sc12	CC(C)(CCCCOCCc1ccc([O-])cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12,CC(C)(CCCCOCCc1ccc([O-])cc1)C[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc([O-])cc1)CNCCc1ccc(O)c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2nc(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc([O-])c2[nH+]c(O)sc12,CC(C)(CCCCOCCc1ccc(O)cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12	mol32020	CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([OH2+])sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc(O)sc12	O=S(=O)(CCCOCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol32021	O=S(=O)(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	O=S(=O)(CCCNCCc1ccc(O)c2nc([OH2+])sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CC[NH2+]CCOc1ccccc1,O=S(=[OH+])(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CC[NH2+]CCOc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CC[NH2+]CCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2[nH+]c(O)sc12)CCNCCOc1ccccc1	O=S(=O)(CCCNCCc1ccc(O)c2nc([O-])sc12)CC[NH2+]CCOc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2nc(O)sc12)CC[NH2+]CCOc1ccccc1,O=S(=O)(CCCNCCc1ccc([O-])c2[nH+]c(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12)CCNCCOc1ccccc1,O=S(=O)(CCC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)CC[NH2+]CCOc1ccccc1	mol32022	O=S(=O)(CCCNCCc1ccc(O)c2nc(O)sc12)CCNCCOc1ccccc1
8.0	OCHEM	0	-1	C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c1ccccc1,C[C@@H](COCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)c1ccccc1,C[C@@H](COCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)c1ccccc1,C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH+]c(O)sc12)c1ccccc1	C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12)c1ccccc1,C[C@@H](COCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12)c1ccccc1,C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12)c1ccccc1	mol32023	C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c1ccccc1
8.0	OCHEM	1	0	O=S(=O)(CCOCCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2[nH+]c(O)sc12,O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12,O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc([OH2+])sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc(O)c2nc([O-])sc12	O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CCNCCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CCNCCc1ccc(O)c2nc([O-])sc12,O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc([O-])c2[nH+]c(O)sc12,O=S(=O)(CCOCCCc1ccccc1)[NH2+]CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12	mol32024	O=S(=O)(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	0	-1	Cc1[nH+]csc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12,Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH+]c(O)sc12,Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12,Cc1[nH+]csc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12,Cc1[nH+]csc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,Cc1ncsc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12,Cc1ncsc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12	Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12,Cc1[nH+]csc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc([O-])sc12,Cc1ncsc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc([O-])sc12,Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12	mol32025	Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12
8.0	OCHEM	1	0	[O-]c1ccc(CC[NH2+]CCC(F)(F)CCCOCCc2ccccc2)c2sc(O)[nH+]c12,Oc1ccc(CCNCCC(F)(F)CCCOCCc2ccccc2)c2sc([OH2+])nc12,Oc1[nH+]c2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CC[NH2+]CCC(F)(F)CCCOCCc3ccccc3)c2s1	[O-]c1nc2c(O)ccc(CC[NH2+]CCC(F)(F)CCCOCCc3ccccc3)c2s1,Oc1nc2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1,[O-]c1ccc(CCNCCC(F)(F)CCCOCCc2ccccc2)c2sc(O)[nH+]c12,[O-]c1ccc(CC[NH2+]CCC(F)(F)CCCOCCc2ccccc2)c2sc(O)nc12	mol32026	Oc1nc2c(O)ccc(CCNCCC(F)(F)CCCOCCc3ccccc3)c2s1
4.37	OCHEM	2	1	C[NH+](C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1	CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1,C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3cc2c1	mol17223	CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1
4.36999988555908	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1	CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3cc2c1,C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3cc2c1	mol17223	CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1
3.94	OCHEM	2	1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3nc2c1,CN(C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	mol17216	CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1
3.94000005722046	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	C[NH+](C)CCNC(=O)c1ccc2cc3ccccc3nc2c1,CN(C)CCNC(=O)c1ccc2cc3ccccc3[nH+]c2c1	mol17216	CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1
4.34	OCHEM	2	1	Cc1c2ccccc2nc2c(C(O)=[NH+]CC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=[NH+]CCN(C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCC[NH+](C)C)cccc12	Cc1c2ccccc2[nH+]c2c(C([O-])=NCC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCCN(C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=NCC[NH+](C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=[NH+]CCN(C)C)cccc12	mol17214	Cc1c2ccccc2nc2c(C(O)=NCCN(C)C)cccc12
4.34000015258789	QSARToolbox	2	1	Cc1c2ccccc2nc2c(C(O)=[NH+]CC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=[NH+]CCN(C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCC[NH+](C)C)cccc12	Cc1c2ccccc2[nH+]c2c(C([O-])=NCC[NH+](C)C)cccc12,Cc1c2ccccc2[nH+]c2c(C(O)=NCCN(C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=NCC[NH+](C)C)cccc12,Cc1c2ccccc2nc2c(C(O)=[NH+]CCN(C)C)cccc12	mol17214	Cc1c2ccccc2nc2c(C(O)=NCCN(C)C)cccc12
3.87	OCHEM	2	1	COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc12	COc1cccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc12,COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc12	mol17219	COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3nc12
3.86999988555908	QSARToolbox	2	1	COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc12	COc1cccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c12,COc1cccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc12,COc1cccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc12	mol17219	COc1cccc2cc3cccc(C(O)=NCCN(C)C)c3nc12
3.34	OCHEM	2	1	COc1cc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc2c1	COc1cc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc2c1,COc1cc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc2c1	mol17221	COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
3.33999991416931	QSARToolbox	2	1	COc1cc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc2c1	COc1cc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc2c1,COc1cc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc2c1	mol17221	COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
8.3	OCHEM	1	0	CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12	mol16149	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
8.30000019073486	QSARToolbox	1	0	CN(C)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12	mol16149	CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
3.54	OCHEM	2	1	COc1ccc2[nH+]c3c(C(O)=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=[NH+]CC[NH+](C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1	COc1ccc2nc3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=NCCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C([O-])=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=NCC[NH+](C)C)cccc3cc2c1	mol17218	COc1ccc2nc3c(C(O)=NCCN(C)C)cccc3cc2c1
3.53999996185303	QSARToolbox	2	1	COc1ccc2[nH+]c3c(C(O)=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=[NH+]CC[NH+](C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1	COc1ccc2nc3c(C(O)=[NH+]CCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C(O)=NCCN(C)C)cccc3cc2c1,COc1ccc2[nH+]c3c(C([O-])=NCC[NH+](C)C)cccc3cc2c1,COc1ccc2nc3c(C(O)=NCC[NH+](C)C)cccc3cc2c1	mol17218	COc1ccc2nc3c(C(O)=NCCN(C)C)cccc3cc2c1
3.82	OCHEM	2	1	COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12	COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12,COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12	mol17213	COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
3.8199999332428	QSARToolbox	2	1	COc1cccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3cc12	COc1cccc2nc3c(C(=O)NCC[NH+](C)C)cccc3cc12,COc1cccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3cc12	mol17213	COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
3.81	OCHEM	2	1	COc1ccc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc12	COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12,COc1ccc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc12	mol17215	COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
3.80999994277954	QSARToolbox	2	1	COc1ccc(C(=O)NCC[NH+](C)C)c2[nH+]c3ccccc3cc12	COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12,COc1ccc(C(=O)NCCN(C)C)c2[nH+]c3ccccc3cc12	mol17215	COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
3.54	OCHEM	2	1	C[NH+](C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3[nH+]c12	CN(C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,C[NH+](C)CCN=C([O-])c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3nc12	mol17217	CN(C)CCN=C(O)c1cccc2cc3ccccc3nc12
4.24	Baltruschat ChEMBL	2	1	C[NH+](C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3[nH+]c12	CN(C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,C[NH+](C)CCN=C([O-])c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3nc12	mol17217	CN(C)CCN=C(O)c1cccc2cc3ccccc3nc12
3.53999996185303	QSARToolbox	2	1	C[NH+](C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3[nH+]c12	CN(C)CCN=C(O)c1cccc2cc3ccccc3[nH+]c12,C[NH+](C)CCN=C([O-])c1cccc2cc3ccccc3[nH+]c12,CN(C)CC[NH+]=C(O)c1cccc2cc3ccccc3nc12,C[NH+](C)CCN=C(O)c1cccc2cc3ccccc3nc12	mol17217	CN(C)CCN=C(O)c1cccc2cc3ccccc3nc12
4.24	OCHEM	2	1	C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12	CN(C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12,C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3cc12	mol17222	CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12
4.23999977111816	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12	CN(C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12,C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3cc12	mol17222	CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12
4.59	OCHEM	2	1	COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc2c1	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc2c1	mol17220	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3nc2c1
4.59000015258789	QSARToolbox	2	1	COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=[NH+]CC[NH+](C)C)c3nc2c1	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C([O-])=NCC[NH+](C)C)c3[nH+]c2c1,COc1ccc2cc3cccc(C(O)=NCC[NH+](C)C)c3nc2c1,COc1ccc2cc3cccc(C(O)=[NH+]CCN(C)C)c3nc2c1	mol17220	COc1ccc2cc3cccc(C(O)=NCCN(C)C)c3nc2c1
7.7	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(CNCCCCO)sc2s1,NS(=O)(=O)c1cc2cc(C[NH2+]CCCCO)sc2s1	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1	mol16637	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1
5.2	OCHEM	0	-1	CNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1	CNC(=O)c1cc2cc(S([NH-])(=O)=O)sc2s1	mol16638	CNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1
8.28	OCHEM	1	0	CC(C)(C)[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1,CC(C)(C)NCc1cc2cc(S([NH3+])(=O)=O)sc2s1	CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1	mol16639	CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1
5.55	OCHEM	1	0	COCCOCCN(CCOC)Cc1cc2cc(S([NH3+])(=O)=O)sc2s1,COCCOCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	mol16640	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1
5.8	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1,NS(=O)(=O)c1cc2cc(C(=O)NCC[NH+]3CCOCC3)sc2s1	NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1	mol16632	NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1
7.65	OCHEM	1	0	CNCc1cc2sc(S([NH3+])(=O)=O)cc2s1,C[NH2+]Cc1cc2sc(S(N)(=O)=O)cc2s1	CNCc1cc2sc(S(N)(=O)=O)cc2s1	mol16621	CNCc1cc2sc(S(N)(=O)=O)cc2s1
5.25	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH+]3CCOCC3)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1	mol16617	NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
5.5	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH+](CCO)CCO)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1	NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1	mol16620	NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1
7.3	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH3+])sc2s1,NCc1cc2cc(S([NH3+])(=O)=O)sc2s1	NCc1cc2cc(S(N)(=O)=O)sc2s1	mol16643	NCc1cc2cc(S(N)(=O)=O)sc2s1
5.2	OCHEM	1	0	CS(=O)(=O)CC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1,CS(=O)(=O)CCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1	CS(=O)(=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16645	CS(=O)(=O)CCNCc1cc2cc(S(N)(=O)=O)sc2s1
6.4	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH2+]CCF)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(CNCCF)sc2s1	NS(=O)(=O)c1cc2cc(CNCCF)sc2s1	mol16644	NS(=O)(=O)c1cc2cc(CNCCF)sc2s1
6.65	OCHEM	1	0	COCC[NH2+]Cc1cc2sc(S(N)(=O)=O)cc2s1,COCCNCc1cc2sc(S([NH3+])(=O)=O)cc2s1	COCCNCc1cc2sc(S(N)(=O)=O)cc2s1	mol16625	COCCNCc1cc2sc(S(N)(=O)=O)cc2s1
8.02	OCHEM	1	0	C[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1,CNCc1cc2cc(S([NH3+])(=O)=O)sc2s1	CNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16619	CNCc1cc2cc(S(N)(=O)=O)sc2s1
7.13	OCHEM	1	0	COCCOCC[NH2+][C@@H](C)c1cc2cc(S(N)(=O)=O)sc2s1,COCCOCCN[C@@H](C)c1cc2cc(S([NH3+])(=O)=O)sc2s1	COCCOCCN[C@@H](C)c1cc2cc(S(N)(=O)=O)sc2s1	mol16618	COCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1
6.03	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C(=O)NCC[NH+]3CCSCC3)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1	NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1	mol16629	NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1
7.0	OCHEM	1	0	COCCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1,COCC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1	COCCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16614	COCCNCc1cc2cc(S(N)(=O)=O)sc2s1
7.52	OCHEM	1	0	COCCC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1,COCCCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1	COCCCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16627	COCCCNCc1cc2cc(S(N)(=O)=O)sc2s1
7.48	OCHEM	1	0	CN(C)CCNC(=O)c1cc2cc(S([NH3+])(=O)=O)sc2s1,C[NH+](C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1	CN(C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1	mol16636	CN(C)CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1
3.75	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH2+]CC(F)(F)F)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(CNCC(F)(F)F)sc2s1	NS(=O)(=O)c1cc2cc(CNCC(F)(F)F)sc2s1	mol16646	NS(=O)(=O)c1cc2cc(CNCC(F)(F)F)sc2s1
5.58	OCHEM	1	0	C[S@+]([O-])CC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1,C[S@+]([O-])CCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1	C[S@+]([O-])CCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16634	C[S+]([O-])CCNCc1cc2cc(S(N)(=O)=O)sc2s1
5.72	OCHEM	1	0	COCCOCCN(CCOCCOC)Cc1cc2cc(S([NH3+])(=O)=O)sc2s1,COCCOCC[NH+](CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	COCCOCCN(CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	mol16641	COCCOCCN(CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1
7.72	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1,NS(=O)(=O)c1cc2cc(C[NH2+]CC3CC3)sc2s1	NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1	mol16635	NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1
5.75	OCHEM	1	0	C[C@@H](C=O)[NH+](Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@@H](C)C=O,C[C@@H](C=O)N(Cc1cc2cc(S([NH3+])(=O)=O)sc2s1)[C@@H](C)C=O	C[C@@H](C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@@H](C)C=O	mol16630	CC(C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)C(C)C=O
7.18	OCHEM	1	0	NS(=O)(=O)c1cc2cc(C[NH2+]CCO)sc2s1,[NH3+]S(=O)(=O)c1cc2cc(CNCCO)sc2s1	NS(=O)(=O)c1cc2cc(CNCCO)sc2s1	mol16622	NS(=O)(=O)c1cc2cc(CNCCO)sc2s1
6.95	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(CNC(CO)CO)sc2s1,NS(=O)(=O)c1cc2cc(C[NH2+]C(CO)CO)sc2s1	NS(=O)(=O)c1cc2cc(CNC(CO)CO)sc2s1	mol16624	NS(=O)(=O)c1cc2cc(CNC(CO)CO)sc2s1
7.4	OCHEM	1	0	COCCOCCCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1,COCCOCCC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1	COCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16623	COCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1
4.23	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(CN3CC[S+]([O-])CC3)sc2s1,NS(=O)(=O)c1cc2cc(C[NH+]3CC[S+]([O-])CC3)sc2s1	NS(=O)(=O)c1cc2cc(CN3CC[S+]([O-])CC3)sc2s1	mol16633	NS(=O)(=O)c1cc2cc(CN3CC[S+]([O-])CC3)sc2s1
5.34	OCHEM	1	0	COCCN(CCOC)Cc1cc2cc(S([NH3+])(=O)=O)sc2s1,COCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1	mol16615	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1
7.9	OCHEM	1	0	CC(C)CNCc1cc2cc(S([NH3+])(=O)=O)sc2s1,CC(C)C[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1	CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16626	CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1
5.48	OCHEM	1	0	COCCN(CCOC)Cc1cc2sc(S([NH3+])(=O)=O)cc2s1,COCC[NH+](CCOC)Cc1cc2sc(S(N)(=O)=O)cc2s1	COCCN(CCOC)Cc1cc2sc(S(N)(=O)=O)cc2s1	mol16631	COCCN(CCOC)Cc1cc2sc(S(N)(=O)=O)cc2s1
7.6	OCHEM	1	0	CC(C)CNCc1cc2sc(S([NH3+])(=O)=O)cc2s1,CC(C)C[NH2+]Cc1cc2sc(S(N)(=O)=O)cc2s1	CC(C)CNCc1cc2sc(S(N)(=O)=O)cc2s1	mol16616	CC(C)CNCc1cc2sc(S(N)(=O)=O)cc2s1
6.85	OCHEM	1	0	CSCCNCc1cc2cc(S([NH3+])(=O)=O)sc2s1,CSCC[NH2+]Cc1cc2cc(S(N)(=O)=O)sc2s1	CSCCNCc1cc2cc(S(N)(=O)=O)sc2s1	mol16642	CSCCNCc1cc2cc(S(N)(=O)=O)sc2s1
5.05	OCHEM	1	0	[NH3+]S(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1,NS(=O)(=O)c1cc2cc(C[NH+]3CCSCC3)sc2s1	NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1	mol16628	NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1
1.0	OCHEM	1	0	O=S(=O)([NH2+]c1ccncc1Sc1ccccc1)C(F)(F)F,O=S(=O)(Nc1cc[nH+]cc1Sc1ccccc1)C(F)(F)F	O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F	mol18874	O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
6.54	OCHEM	0	-1	O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccncc1Sc1ccccc1)C(F)(F)F	mol18874	O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F
1.0	OCHEM	1	0	O=S(=O)(Nc1cc[nH+]cc1Oc1ccc(Cl)cc1)C(F)(F)F,O=S(=O)([NH2+]c1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F	mol18876	O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F
6.71	OCHEM	0	-1	O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F	O=S(=O)([N-]c1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F	mol18876	O=S(=O)(Nc1ccncc1Oc1ccc(Cl)cc1)C(F)(F)F
4.0	OCHEM	1	0	CS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Br)cc1,CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Br)cc1	CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1	mol18879	CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1
7.86	OCHEM	0	-1	CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1	CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Br)cc1	mol18879	CS(=O)(=O)Nc1ccncc1Oc1ccc(Br)cc1
2.98	OCHEM	1	0	CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccccc1,CS(=O)(=O)[NH2+]c1ccncc1Oc1ccccc1	CS(=O)(=O)Nc1ccncc1Oc1ccccc1	mol18348	CS(=O)(=O)Nc1ccncc1Oc1ccccc1
8.13	OCHEM	0	-1	CS(=O)(=O)Nc1ccncc1Oc1ccccc1	CS(=O)(=O)[N-]c1ccncc1Oc1ccccc1	mol18348	CS(=O)(=O)Nc1ccncc1Oc1ccccc1
7.81	OCHEM	0	-1	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl	CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Cl)cc1Cl	mol18878	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl
4.0	OCHEM	1	0	CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Cl)cc1Cl,CS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Cl)cc1Cl	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl	mol18878	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1Cl
7.98	OCHEM	0	-1	CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1	CCS(=O)(=O)[N-]c1ccncc1Oc1ccc(Cl)cc1	mol18875	CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
4.0	OCHEM	1	0	CCS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Cl)cc1,CCS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Cl)cc1	CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1	mol18875	CCS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
1.0	OCHEM	1	0	O=S(=O)(c1ccccc1)c1c[nH+]ccc1NS(=O)(=O)C(F)(F)F,O=S(=O)(c1ccccc1)c1cnccc1[NH2+]S(=O)(=O)C(F)(F)F	O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F	mol18872	O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
5.3	OCHEM	0	-1	O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F	O=S(=O)(c1ccccc1)c1cnccc1[N-]S(=O)(=O)C(F)(F)F	mol18872	O=S(=O)(c1ccccc1)c1cnccc1NS(=O)(=O)C(F)(F)F
1.0	OCHEM	1	0	O=S(=O)(Nc1cc[nH+]cc1Oc1ccccc1)C(F)(F)F,O=S(=O)([NH2+]c1ccncc1Oc1ccccc1)C(F)(F)F	O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F	mol18877	O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
6.81	OCHEM	0	-1	O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccncc1Oc1ccccc1)C(F)(F)F	mol18877	O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
7.74	OCHEM	0	-1	CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1	CS(=O)(=O)[N-]c1ccncc1Oc1cccc(Cl)c1	mol18881	CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1
4.0	OCHEM	1	0	CS(=O)(=O)[NH2+]c1ccncc1Oc1cccc(Cl)c1,CS(=O)(=O)Nc1cc[nH+]cc1Oc1cccc(Cl)c1	CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1	mol18881	CS(=O)(=O)Nc1ccncc1Oc1cccc(Cl)c1
4.0	OCHEM	1	0	CS(=O)(=O)[NH2+]c1ccncc1Oc1ccc(Cl)cc1,CS(=O)(=O)Nc1cc[nH+]cc1Oc1ccc(Cl)cc1	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1	mol18880	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
7.97	OCHEM	0	-1	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1	CS(=O)(=O)[N-]c1ccncc1Oc1ccc(Cl)cc1	mol18880	CS(=O)(=O)Nc1ccncc1Oc1ccc(Cl)cc1
5.69	OCHEM	0	-1	O=S(=O)(Nc1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F	O=S(=O)([N-]c1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F	mol18873	O=S(=O)(Nc1ccncc1[S+]([O-])c1ccccc1)C(F)(F)F
1.0	OCHEM	1	0	O=S(=O)(Nc1cc[nH+]cc1[S@@+]([O-])c1ccccc1)C(F)(F)F,O=S(=O)([NH2+]c1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F	O=S(=O)(Nc1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F	mol18873	O=S(=O)(Nc1ccncc1[S+]([O-])c1ccccc1)C(F)(F)F
10.6	OCHEM	0	-1	NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1,[NH3+]CCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1,NCCCCC[NH2+]OC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1,NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1	NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1	mol19239	NCCCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
11.1	OCHEM	0	-1	O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CCNCC1)C1CCCC1,O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CC[NH2+]CC1)C1CCCC1,O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CCNCC1)C1CCCC1,O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)O[NH2+]CC1CCNCC1)C1CCCC1	O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CCNCC1)C1CCCC1	mol19241	O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCC1CCNCC1)C1CCCC1
12.5	OCHEM	-1	-2	N=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1,[N-]=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1	[N-]=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1	mol19238	N=C(N)NCCCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
7.6	OCHEM	1	0	NC(=[NH2+])NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1,NC(=[NH2+])NC(=O)CC[NH2+]OC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1,N=C(N)NC(=O)CC[NH2+]OC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1,N=C(N)NC(=O)CC[NH2+]OC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1,NC(=[NH2+])NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1,N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O)C1CCCC1	N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1,NC(=[NH2+])NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1,N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1,N=C(N)NC(=O)CC[NH2+]OC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)[O-])C1CCCC1	mol19237	N=C(N)NC(=O)CCNOC(=O)CN(C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C1CCCC1
6.6	OCHEM	1	0	NC(=[NH2+])NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)cc1,NC(=[NH2+])NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1,N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)C2CCCC2)cc1,N=C(N)NC(=O)c1ccc([NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)cc1,N=C(N)NC(=O)c1ccc([NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1,NC(=[NH2+])NC(=O)c1ccc([NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)cc1	N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)cc1,N=C(N)NC(=O)c1ccc([NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)cc1,NC(=[NH2+])NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)cc1,N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1	mol19236	N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1
7.5	OCHEM	0	-1	Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)[nH+]1,Nc1nc(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)[nH][nH+]1,Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1,[NH3+]c1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1,Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)n1,Nc1n[nH]c(CCC[NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1	Nc1n[n-]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1,Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1	mol19240	Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1
11.1	OCHEM	0	-1	O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)O[NH2+]CCC1CCNCC1)C1CCCC1,O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1,O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1,O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CC[NH2+]CC1)C1CCCC1	O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1	mol19235	O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1
7.5	OCHEM	0	-1	Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])C2CCCC2)n1,Nc1nc(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)[nH][nH+]1,[NH3+]c1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1,Nc1n[nH]c(CC[NH2+]OC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1,Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1,Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)[nH+]1	Nc1n[n-]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1,Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1	mol19242	Nc1n[nH]c(CCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)n1
7.3	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12	mol18263	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCC(O)CO)cccc12
7.0	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@@H](O)CO)cccc12	mol18263	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCC(O)CO)cccc12
6.77	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(I)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(I)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(I)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(I)ccc12	mol18304	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(I)ccc12
7.36	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(OCCO)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCO)cccc12	mol18269	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCO)cccc12
7.35	OCHEM	1	0	CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CNC(=O)COc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12,CNC(=O)COc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol18273	CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
6.09	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Br)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(Br)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc12	mol18266	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc12
6.71	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(F)cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(F)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(F)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(F)cc12	mol18280	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(F)cc12
7.43	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol17178	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
7.34	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol17178	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
7.37	OCHEM	1	0	CCOc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,CCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CCOc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12	CCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol18282	CCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
5.94	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C#N)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C#N)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C#N)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C#N)ccc12	mol18279	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C#N)ccc12
6.34	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NC[C@@H](O)CO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](O)CO)cccc12	mol18290	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(O)CO)cccc12
6.27	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NCCO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12	mol18301	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12
6.34	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NCCO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12	mol18301	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc12
7.02	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(-c3ccccc3)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(-c3ccccc3)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(-c3ccccc3)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(-c3ccccc3)cccc12	mol18299	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(-c3ccccc3)cccc12
7.15	OCHEM	1	0	C=[NH+]C(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,C=NC(=O)CCc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,C=NC(=O)CCc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12	C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol18270	C=NC(=O)CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
7.81	OCHEM	1	0	COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1,COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1,COc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18306	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.39	Baltruschat ChEMBL	1	0	COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1,COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1,COc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18306	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.39	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(OC)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC)cccc12	mol18277	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC)cccc12
9.92	OCHEM	0	-1	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
9.5	Baltruschat ChEMBL	0	-1	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
7.36	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([NH3+])ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(N)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
6.36	OCHEM	1	0	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12,CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol18274	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
5.05	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c([N+](=O)[O-])cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c([N+](=O)[O-])cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12	mol18268	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12
7.05	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(F)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(F)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(F)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(F)ccc12	mol18285	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(F)ccc12
10.05	OCHEM	0	-1	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	CNc1ccc2c(Nc3ccc([N-]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18289	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
9.5	Baltruschat ChEMBL	0	-1	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	CNc1ccc2c(Nc3ccc([N-]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18289	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
6.33	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(F)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(F)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(F)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(F)cccc12	mol18302	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(F)cccc12
6.2	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC[C@@H](C)O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](C)O)cccc12	mol18272	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(C)O)cccc12
6.37	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc12	mol18308	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)cccc12
6.18	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCC(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12	mol18264	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc12
7.77	OCHEM	1	0	COC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1,COC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1	COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18262	COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.36	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(OCCCC(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(OCCCC(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc12	mol18307	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc12
6.66	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(N)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(N)=O)ccc12	mol18283	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(N)=O)ccc12
6.36	OCHEM	1	0	CCCCNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CCCCNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12	CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol18298	CCCCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
7.7	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C)ccc12	mol18271	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C)ccc12
6.6	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(I)cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(I)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(I)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(I)cc12	mol18300	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(I)cc12
6.84	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(Br)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12	mol18297	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)ccc12
6.3	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NCCCO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCCO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCO)cccc12	mol18275	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCO)cccc12
4.87	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C#N)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C#N)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C#N)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C#N)cccc12	mol18303	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C#N)cccc12
5.53	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c[nH+]ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cnccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cnccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cnccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cnccc12	mol18288	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cnccc12
6.16	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)N(C)C)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N(C)C)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)N(C)C)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N(C)C)cccc12	mol18295	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N(C)C)cccc12
7.45	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(C)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C)cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12	mol18265	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C)cc12
6.24	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(F)(F)F)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)ccc12	mol18286	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)ccc12
7.65	OCHEM	1	0	CCc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1,CCc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	CCc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol18296	CCc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
6.84	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(Cl)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc12	mol18291	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Cl)ccc12
7.4	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(C(C)C)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(C(C)C)cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(C)C)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(C)C)cc12	mol18284	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(C)C)cc12
7.39	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12	mol18287	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12
7.66	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(C)C)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)C)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(C)C)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)C)ccc12	mol18292	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)C)ccc12
5.72	OCHEM	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol18267	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
5.52	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol18267	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
6.03	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)N3CCOCC3)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12	mol18278	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N3CCOCC3)cccc12
7.56	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(NC(C)=O)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(NC(C)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12	mol18281	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12
7.77	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(NC(C)=O)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(NC(C)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12	mol18281	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(NC(C)=O)ccc12
6.11	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(Cl)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Cl)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(Cl)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Cl)cccc12	mol18293	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Cl)cccc12
6.09	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ncccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ncccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ncccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2[nH+]cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ncccc12	mol18305	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ncccc12
7.37	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc([NH3+])cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(N)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(N)cc12	mol18294	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(N)cc12
6.56	OCHEM	2	1	CC(=O)Nc1ccc2[nH+]c([C@H](C)CC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2[nH+]c([C@H](C)CCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc([C@H](C)CC[NH+](C)C)ccc2c1	mol18351	CC(=O)Nc1ccc2nc(C(C)CCN(C)C)ccc2c1
11.85	OCHEM	0	-1	CC(=O)Nc1ccc2nc([C@H](C)CCN(C)C)ccc2c1	CC(=O)[N-]c1ccc2nc([C@H](C)CCN(C)C)ccc2c1	mol18351	CC(=O)Nc1ccc2nc(C(C)CCN(C)C)ccc2c1
4.33	OCHEM	2	1	CC(=O)Nc1ccc2[nH+]c(SCC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(SCC[NH+](C)C)ccc2c1,CC(=O)Nc1ccc2[nH+]c(SCCN(C)C)ccc2c1	mol18353	CC(=O)Nc1ccc2nc(SCCN(C)C)ccc2c1
11.55	OCHEM	0	-1	CC(=O)Nc1ccc2nc(SCCN(C)C)ccc2c1	CC(=O)[N-]c1ccc2nc(SCCN(C)C)ccc2c1	mol18353	CC(=O)Nc1ccc2nc(SCCN(C)C)ccc2c1
4.64	OCHEM	2	1	CC(=O)Nc1ccc2[nH+]c(OCC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(OCC[NH+](C)C)ccc2c1,CC(=O)Nc1ccc2[nH+]c(OCCN(C)C)ccc2c1	mol18350	CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1
9.94	OCHEM	1	0	CC(=O)Nc1ccc2nc(OCC[NH+](C)C)ccc2c1,CC(=O)Nc1ccc2[nH+]c(OCCN(C)C)ccc2c1	CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1	mol18350	CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1
9.05	OCHEM	1	0	CC(=O)Nc1ccc2[nH+]c(N(C)CCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc([NH+](C)CCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc(N(C)CC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1	mol18349	CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1
10.18	OCHEM	1	0	CC(=O)Nc1ccc2[nH+]c(N(C)CCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc([NH+](C)CCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc(N(C)CC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1	mol18349	CC(=O)Nc1ccc2nc(N(C)CCN(C)C)ccc2c1
-1.39	OCHEM	2	1	CC(=[OH+])Nc1ccc2[nH+]c(F)ccc2c1	CC(=O)Nc1ccc2[nH+]c(F)ccc2c1	mol20647	CC(=O)Nc1ccc2nc(F)ccc2c1
10.82	OCHEM	0	-1	CC(=O)Nc1ccc2nc(NCCN(C)C)ccc2c1	CC(=O)Nc1ccc2nc([N-]CCN(C)C)ccc2c1,CC(=O)[N-]c1ccc2nc(NCCN(C)C)ccc2c1	mol18352	CC(=O)Nc1ccc2nc(NCCN(C)C)ccc2c1
12.19	OCHEM	0	-1	CC(=O)Nc1ccc2nc(NCCN(C)C)ccc2c1	CC(=O)Nc1ccc2nc([N-]CCN(C)C)ccc2c1,CC(=O)[N-]c1ccc2nc(NCCN(C)C)ccc2c1	mol18352	CC(=O)Nc1ccc2nc(NCCN(C)C)ccc2c1
12.37	OCHEM	0	-1	CC(=O)Nc1ccc2nc(C(C)(C)CCN(C)C)ccc2c1	CC(=O)[N-]c1ccc2nc(C(C)(C)CCN(C)C)ccc2c1	mol18355	CC(=O)Nc1ccc2nc(C(C)(C)CCN(C)C)ccc2c1
6.22	OCHEM	2	1	CC(=O)Nc1ccc2[nH+]c(C(C)(C)CC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(C(C)(C)CC[NH+](C)C)ccc2c1,CC(=O)Nc1ccc2[nH+]c(C(C)(C)CCN(C)C)ccc2c1	mol18355	CC(=O)Nc1ccc2nc(C(C)(C)CCN(C)C)ccc2c1
5.51	OCHEM	1	0	CC(=O)Nc1ccc2[nH+]cccc2c1	CC(=O)Nc1ccc2ncccc2c1	mol20646	CC(=O)Nc1ccc2ncccc2c1
8.98	OCHEM	1	0	CC(=O)Nc1ccc2[nH+]c(CCCN(C)C)ccc2c1,CC(=O)Nc1ccc2nc(CCC[NH+](C)C)ccc2c1	CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1	mol18354	CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1
12.65	OCHEM	0	-1	CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1	CC(=O)[N-]c1ccc2nc(CCCN(C)C)ccc2c1	mol18354	CC(=O)Nc1ccc2nc(CCCN(C)C)ccc2c1
8.91	OCHEM	1	0	CC(=O)Nc1ccc2nc([NH+](C)CCO)ccc2c1,CC(=O)Nc1ccc2[nH+]c(N(C)CCO)ccc2c1	CC(=O)Nc1ccc2nc(N(C)CCO)ccc2c1	mol20648	CC(=O)Nc1ccc2nc(N(C)CCO)ccc2c1
7.53	OCHEM	-1	-2	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2,C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	mol21245	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
2.6	OCHEM	1	0	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	mol21245	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
8.02	OCHEM	-1	-2	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
0.7	OCHEM	1	0	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
7.84	OCHEM	-1	-2	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.2	Baltruschat ChEMBL	0	-1	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.17000007629395	QSARToolbox	0	-1	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
1.25	QSARToolbox	1	0	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol16139	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
5.49	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
2.92	OCHEM	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
3.1	OCHEM	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
6.4	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
3.0	Baltruschat ChEMBL	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
2.98	AttenGpKa training set	1	0	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
5.37	AttenGpKa training set	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	mol18	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
5.4	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O,CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-],CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[NH+]=C(C(C)(C)C)S[C@H]1C(=O)[O-]	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]	mol18570	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O
0.06	OCHEM	3	2	[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
11.12	OCHEM	-1	-2	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.16	Baltruschat ChEMBL	1	0	NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
1.39999997615814	QSARToolbox	3	2	[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O,NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=O)N1CCC[C@H]1C(O)=[OH+],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(O)=[OH+])C(=[OH+])N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(O)=[OH+]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
3.13	AttenGpKa training set	1	0	NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
7.2	AttenGpKa training set	0	-1	[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O,[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol20390	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
8.0	OCHEM	-1	-2	C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[NH+]=C(C(C)(C)C)S[C@H]1C(=O)[O-],C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]	C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]	mol18572	C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O
5.5	OCHEM	0	-1	CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	mol18571	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
7.89	OCHEM	0	-1	Cc1onc(O)c1Cc1ccc2ccccc2c1	Cc1onc([O-])c1Cc1ccc2ccccc2c1	mol32027	Cc1onc(O)c1Cc1ccc2ccccc2c1
5.77	OCHEM	0	-1	c1ccc2cc(Cc3nnn[nH]3)ccc2c1	c1ccc2cc([CH-]c3nnn[nH]3)ccc2c1,c1ccc2cc(Cc3nnn[n-]3)ccc2c1	mol32028	c1ccc2cc(Cc3nnn[nH]3)ccc2c1
9.11	OCHEM	0	-1	Cn1nnc(O)c1Cc1ccc2ccccc2c1,Cn1[nH+]nc([O-])c1Cc1ccc2ccccc2c1	Cn1nnc([O-])c1Cc1ccc2ccccc2c1,Cn1nnc(O)c1[CH-]c1ccc2ccccc2c1	mol32029	Cn1nnc(O)c1Cc1ccc2ccccc2c1
7.62	OCHEM	0	-1	COC(=O)C(=O)/C=C(\O)c1ccc2ccccc2c1	COC(=O)C(=O)/C=C(\[O-])c1ccc2ccccc2c1	mol32030	COC(=O)C(=O)/C=C(\O)c1ccc2ccccc2c1
10.33	OCHEM	0	-1	Cc1n[nH]c(O)c1Cc1ccc2ccccc2c1,Cc1[nH+][nH]c([O-])c1Cc1ccc2ccccc2c1	Cc1n[nH]c([O-])c1Cc1ccc2ccccc2c1,Cc1n[n-]c(O)c1Cc1ccc2ccccc2c1	mol32031	Cc1n[nH]c(O)c1Cc1ccc2ccccc2c1
5.08	OCHEM	0	-1	O=C1NC(=O)C(Cc2ccc3ccccc3c2)=C1O	O=C1NC(=O)C(Cc2ccc3ccccc3c2)=C1[O-],O=C1[N-]C(=O)C(Cc2ccc3ccccc3c2)=C1O	mol32032	O=C1NC(=O)C(Cc2ccc3ccccc3c2)=C1O
9.2	OCHEM	0	-1	Cc1c(O)nnn1Cc1ccc2ccccc2c1,Cc1c([O-])n[nH+]n1Cc1ccc2ccccc2c1	Cc1c([O-])nnn1Cc1ccc2ccccc2c1	mol32033	Cc1c(O)nnn1Cc1ccc2ccccc2c1
3.78	OCHEM	0	-1	O=C(O)C(=O)/C=C(\O)c1ccc2ccccc2c1	O=C(O)C(=O)/C=C(\[O-])c1ccc2ccccc2c1,O=C([O-])C(=O)/C=C(\O)c1ccc2ccccc2c1	mol32034	O=C(O)C(=O)/C=C(\O)c1ccc2ccccc2c1
6.52	OCHEM	0	-1	O=C(O)CCc1ccc2ccccc2c1	O=C([O-])CCc1ccc2ccccc2c1	mol32035	O=C(O)CCc1ccc2ccccc2c1
6.02	OCHEM	0	-1	Cc1noc(O)c1Cc1ccc2ccccc2c1,Cc1[nH+]oc([O-])c1Cc1ccc2ccccc2c1	Cc1noc([O-])c1Cc1ccc2ccccc2c1	mol32036	Cc1noc(O)c1Cc1ccc2ccccc2c1
8.01	OCHEM	0	-1	Oc1n[nH]nc1Cc1ccc2ccccc2c1,[O-]c1n[nH][nH+]c1Cc1ccc2ccccc2c1	Oc1n[nH]nc1[CH-]c1ccc2ccccc2c1,[O-]c1n[nH]nc1Cc1ccc2ccccc2c1,Oc1n[n-]nc1Cc1ccc2ccccc2c1	mol32037	Oc1n[nH]nc1Cc1ccc2ccccc2c1
6.36	OCHEM	0	-1	[O-]c1nn[nH+]n1Cc1ccc2ccccc2c1,Oc1nnnn1Cc1ccc2ccccc2c1,[O-]c1n[nH+]nn1Cc1ccc2ccccc2c1	[O-]c1nnnn1Cc1ccc2ccccc2c1	mol32038	Oc1nnnn1Cc1ccc2ccccc2c1
7.8	OCHEM	0	-1	CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1	CC1(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)CCCCC1	mol32039	CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
4.34	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])cc1I,Nc1ccc(C(=O)O)cc1I	Nc1ccc(C(=O)[O-])cc1I	mol20546	Nc1ccc(C(=O)O)cc1I
3.81	OCHEM	0	-1	Nc1ccc(C(=O)O)c(I)c1,[NH3+]c1ccc(C(=O)[O-])c(I)c1	Nc1ccc(C(=O)[O-])c(I)c1	mol20534	Nc1ccc(C(=O)O)c(I)c1
4.52	OCHEM	0	-1	N#CSc1cc(C(=O)[O-])ccc1[NH3+],N#CSc1cc(C(=O)O)ccc1N	N#CSc1cc(C(=O)[O-])ccc1N	mol20549	N#CSc1cc(C(=O)O)ccc1N
4.34	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1,[NH3+]c1ccc(C(=O)[O-])cc1C(=O)c1ccccc1	Nc1ccc(C(=O)[O-])cc1C(=O)c1ccccc1	mol20551	Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1
4.62	OCHEM	0	-1	Cc1cc(C(=O)[O-])ccc1[NH3+],Cc1cc(C(=O)O)ccc1N	Cc1cc(C(=O)[O-])ccc1N	mol10639	Cc1cc(C(=O)O)ccc1N
4.793333333	AttenGpKa training set	0	-1	Cc1cc(C(=O)[O-])ccc1[NH3+],Cc1cc(C(=O)O)ccc1N	Cc1cc(C(=O)[O-])ccc1N	mol10639	Cc1cc(C(=O)O)ccc1N
4.35	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1Cl,[NH3+]c1ccc(C(=O)[O-])cc1Cl	Nc1ccc(C(=O)[O-])cc1Cl	mol20545	Nc1ccc(C(=O)O)cc1Cl
4.96	OCHEM	0	-1	CCCOc1cc([NH3+])ccc1C(=O)[O-],CCCOc1cc(N)ccc1C(=O)O	CCCOc1cc(N)ccc1C(=O)[O-]	mol20536	CCCOc1cc(N)ccc1C(=O)O
5.17	OCHEM	0	-1	CC(C)CCOc1cc([NH3+])ccc1C(=O)[O-],CC(C)CCOc1cc(N)ccc1C(=O)O	CC(C)CCOc1cc(N)ccc1C(=O)[O-]	mol20539	CC(C)CCOc1cc(N)ccc1C(=O)O
5.1	OCHEM	0	-1	CCCCCOc1cc(N)ccc1C(=O)O,CCCCCOc1cc([NH3+])ccc1C(=O)[O-]	CCCCCOc1cc(N)ccc1C(=O)[O-]	mol20538	CCCCCOc1cc(N)ccc1C(=O)O
5.01	OCHEM	0	-1	C=CCOc1cc(N)ccc1C(=O)O,C=CCOc1cc([NH3+])ccc1C(=O)[O-]	C=CCOc1cc(N)ccc1C(=O)[O-]	mol20543	C=CCOc1cc(N)ccc1C(=O)O
5.37	OCHEM	0	-1	CCCCCCOc1cc([NH3+])ccc1C(=O)[O-],CCCCCCOc1cc(N)ccc1C(=O)O	CCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20540	CCCCCCOc1cc(N)ccc1C(=O)O
5.3	OCHEM	0	-1	CCCCCCCOc1cc(N)ccc1C(=O)O,CCCCCCCOc1cc([NH3+])ccc1C(=O)[O-]	CCCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20541	CCCCCCCOc1cc(N)ccc1C(=O)O
4.13	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(F)c1,Nc1ccc(C(=O)O)c(F)c1	Nc1ccc(C(=O)[O-])c(F)c1	mol20533	Nc1ccc(C(=O)O)c(F)c1
5.25	OCHEM	0	-1	CCCCOc1cc([NH3+])ccc1C(=O)[O-],CCCCOc1cc(N)ccc1C(=O)O	CCCCOc1cc(N)ccc1C(=O)[O-]	mol20537	CCCCOc1cc(N)ccc1C(=O)O
4.35	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1F,[NH3+]c1ccc(C(=O)[O-])cc1F	Nc1ccc(C(=O)[O-])cc1F	mol20544	Nc1ccc(C(=O)O)cc1F
5.4	OCHEM	0	-1	CCCCCCCCOc1cc([NH3+])ccc1C(=O)[O-],CCCCCCCCOc1cc(N)ccc1C(=O)O	CCCCCCCCOc1cc(N)ccc1C(=O)[O-]	mol20542	CCCCCCCCOc1cc(N)ccc1C(=O)O
4.47	OCHEM	0	-1	CCCCCCOc1cc(C(=O)O)ccc1N,CCCCCCOc1cc(C(=O)[O-])ccc1[NH3+]	CCCCCCOc1cc(C(=O)[O-])ccc1N	mol20550	CCCCCCOc1cc(C(=O)O)ccc1N
3.96	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
4.075	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	Nc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
-2.67	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1[N+](=O)[O-]	Nc1ccc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol20548	Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
5.81	OCHEM	0	-1	Nc1ccc(C(=O)O)c(N)c1,Nc1ccc(C(=O)[O-])c([NH3+])c1,Nc1cc([NH3+])ccc1C(=O)[O-]	Nc1ccc(C(=O)[O-])c(N)c1	mol20535	Nc1ccc(C(=O)O)c(N)c1
4.59	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1O,[NH3+]c1ccc(C(=O)O)cc1[O-],[NH3+]c1ccc(C(=O)[O-])cc1O	Nc1ccc(C(=O)O)cc1[O-],Nc1ccc(C(=O)[O-])cc1O,[NH3+]c1ccc(C(=O)[O-])cc1[O-]	mol20547	Nc1ccc(C(=O)O)cc1O
4.2	OCHEM	0	-1	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1C	Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1C	mol20783	Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1C
4.1	OCHEM	0	-1	CC(C)CCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	CC(C)CCc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol20785	CC(C)CCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
4.3	OCHEM	0	-1	CC(C)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	CC(C)Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol20784	CC(C)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
0.8	OCHEM	1	0	CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.6	OCHEM	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
12.3100004196167	QSARToolbox	-1	-2	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.44999980926514	QSARToolbox	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
7.45	AttenGpKa training set	0	-1	CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)[NH+]=C(S)N=C1[O-],CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])[NH+]=C1O	CCC[C@@H](C)[C@]1(CC)C(=O)N=C([S-])N=C1O,CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)N=C1[O-]	mol7438	CCCC(C)C1(CC)C(=O)N=C(S)N=C1O
4.1	OCHEM	0	-1	CC(C)CCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	CC(C)CCCCCc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol20786	CC(C)CCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
3.8	OCHEM	0	-1	CCOP(=O)(NP(=O)(OCC)OCC)OCC	CCOP(=O)([N-]P(=O)(OCC)OCC)OCC	mol10823	CCOP(=O)(NP(=O)(OCC)OCC)OCC
4.2	OCHEM	0	-1	CCOP(=O)(NP(=O)(OCC)OCC)OCC	CCOP(=O)([N-]P(=O)(OCC)OCC)OCC	mol10823	CCOP(=O)(NP(=O)(OCC)OCC)OCC
4.44999980926514	QSARToolbox	0	-1	CCOP(=O)(NP(=O)(OCC)OCC)OCC	CCOP(=O)([N-]P(=O)(OCC)OCC)OCC	mol10823	CCOP(=O)(NP(=O)(OCC)OCC)OCC
8.3	OCHEM	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
8.2	OCHEM	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
8.1	Baltruschat ChEMBL	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.50999999046326	QSARToolbox	1	0	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.89000010490417	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.83999991416931	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
5.51000022888184	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.79999995231628	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
1.11000001430511	QSARToolbox	2	1	Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.21000003814697	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.48999977111816	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.19999980926514	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.8	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.06	AttenGpKa training set	-1	-2	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.74	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol21066	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
2.8	OCHEM	0	-1	NP(=O)(O)O	[NH-]P(=O)(O)O,NP(=O)([O-])O	mol24384	NP(=O)(O)O
3.0	OCHEM	0	-1	NP(=O)(O)O	[NH-]P(=O)(O)O,NP(=O)([O-])O	mol24384	NP(=O)(O)O
8.15	OCHEM	-1	-2	[NH-]P(=O)(O)O,NP(=O)([O-])O	NP(=O)([O-])[O-],[NH-]P(=O)([O-])O	mol24384	NP(=O)(O)O
10.25	AttenGpKa training set	-1	-2	[NH-]P(=O)(O)O,NP(=O)([O-])O	NP(=O)([O-])[O-],[NH-]P(=O)([O-])O	mol24384	NP(=O)(O)O
5.4	OCHEM	0	-1	NP(N)(=O)O	NP(N)(=O)[O-],[NH-]P(N)(=O)O	mol32040	NP(N)(=O)O
10.4	OCHEM	-4	-5	O=P([O-])([O-])NP(=O)([O-])[O-],O=P([O-])([O-])[N-]P(=O)([O-])O	O=P([O-])([O-])[N-]P(=O)([O-])[O-]	mol32041	O=P(O)(O)NP(=O)(O)O
10.3	OCHEM	-4	-5	O=P([O-])([O-])NP(=O)([O-])[O-],O=P([O-])([O-])[N-]P(=O)([O-])O	O=P([O-])([O-])[N-]P(=O)([O-])[O-]	mol32041	O=P(O)(O)NP(=O)(O)O
4.9	OCHEM	0	-1	N[P@](=O)(O)N(CCCl)CCCl	[NH-][P@](=O)(O)N(CCCl)CCCl,N[P@](=O)([O-])N(CCCl)CCCl	mol16051	NP(=O)(O)N(CCCl)CCCl
4.75	Baltruschat ChEMBL	0	-1	N[P@](=O)(O)N(CCCl)CCCl	[NH-][P@](=O)(O)N(CCCl)CCCl,N[P@](=O)([O-])N(CCCl)CCCl	mol16051	NP(=O)(O)N(CCCl)CCCl
4.58	Baltruschat ChEMBL	0	-1	N[P@](=O)(O)N(CCCl)CCCl	[NH-][P@](=O)(O)N(CCCl)CCCl,N[P@](=O)([O-])N(CCCl)CCCl	mol16051	NP(=O)(O)N(CCCl)CCCl
4.8	Baltruschat ChEMBL	0	-1	N[P@](=O)(O)N(CCCl)CCCl	[NH-][P@](=O)(O)N(CCCl)CCCl,N[P@](=O)([O-])N(CCCl)CCCl	mol16051	NP(=O)(O)N(CCCl)CCCl
11.8	OCHEM	-2	-3	O=P([O-])([O-])O	O=P([O-])([O-])[O-]	mol21885	O=P(O)(O)O
2.12	OCHEM	0	-1	O=P(O)(O)O	O=P([O-])(O)O	mol21885	O=P(O)(O)O
7.21	OCHEM	-1	-2	O=P([O-])(O)O	O=P([O-])([O-])O	mol21885	O=P(O)(O)O
12.67	OCHEM	-2	-3	O=P([O-])([O-])O	O=P([O-])([O-])[O-]	mol21885	O=P(O)(O)O
7.17	AttenGpKa training set	-1	-2	O=P([O-])(O)O	O=P([O-])([O-])O	mol21885	O=P(O)(O)O
12.32	AttenGpKa training set	-2	-3	O=P([O-])([O-])O	O=P([O-])([O-])[O-]	mol21885	O=P(O)(O)O
2.055	AttenGpKa training set	0	-1	O=P(O)(O)O	O=P([O-])(O)O	mol21885	O=P(O)(O)O
6.34	OCHEM	1	0	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/[NH2+]c3ccccn3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3cccc[nH+]3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ccccn3)CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/Nc3ccccn3)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ccccn3)CC[C@]12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ccccn3)CC[C@]12O	mol32042	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ccccn3)CC[C@]12O
8.05	OCHEM	1	0	CN1CCN=C1N/N=C/[C@H]1CC[C@]2([OH2+])[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CN1CCN=C1N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C,CN1CC[NH+]=C1N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CN1CCN=C1N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	CN1CCN=C1N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol32043	CN1CCN=C1N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.49	OCHEM	0	-1	C/C(=N\N=C(N)N)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C/C(=N\N=C(N)N)[C@H]1CC[C@]2([O-])[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C/C(=N\N=C([NH-])N)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C/C(=N\N=C(N)N)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol32044	C/C(=N\N=C(N)N)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
10.36	OCHEM	1	0	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/NC3=NCCCN3)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=[NH+]CCCN3)CC[C@]12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12O	mol32045	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCCN3)CC[C@]12O
2.37	OCHEM	2	1	C/[NH+]=C(\C[N+](=O)[O-])N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C/[NH+]=C(\C[N+](=O)[O-])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C/N=C(\C[N+](=O)[O-])N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol32046	C/N=C(\C[N+](=O)[O-])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
8.42	OCHEM	1	0	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/NC3=NCCN3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=[NH+]CCN3)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O	mol32047	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NCCN3)CC[C@]12O
8.62	OCHEM	1	0	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/N=C(\N)Nc3ccccc3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/[NH+]=C(\N)Nc3ccccc3)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12[OH2+]	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12O	mol32048	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)Nc3ccccc3)CC[C@]12O
0.86	OCHEM	1	0	C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)[S-])CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/N=C(\N)[S-])CC[C@]12[OH2+],C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/N=C(\N)[S-])CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/[NH+]=C(\N)S)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/N=C(\N)S)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)S)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)S)CC[C@]12[OH2+]	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)[S-])CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)S)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/N=C(\N)[S-])CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)[S-])CC[C@]12O	mol32049	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(\N)S)CC[C@]12O
9.35	OCHEM	0	-1	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12[O-],C[C@]12CC[C@H]([O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C([NH-])N)CC[C@]12O	mol32050	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12O
3.44	OCHEM	1	0	C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ncccn3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ncccn3)CC[C@]12[OH2+],C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/Nc3ncccn3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/[NH2+]c3ncccn3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3nccc[nH+]3)CC[C@]12O	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ncccn3)CC[C@]12O	mol32051	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/Nc3ncccn3)CC[C@]12O
3.58	OCHEM	1	0	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=[NH+]C(=O)CN3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/NC3=NC(=O)CN3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NC(=[OH+])CN3)CC[C@]12O,C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NC(=O)CN3)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NC(=O)CN3)CC[C@]12[OH2+]	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NC(=O)CN3)CC[C@]12O	mol32052	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC3=NC(=O)CN3)CC[C@]12O
5.76	OCHEM	1	0	CSC(=[NH2+])N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C,CSC(=N)N/[NH+]=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,CSC(=N)N/N=C/[C@H]1CC[C@]2([OH2+])[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol32053	CSC(=N)N/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
1.78	OCHEM	1	0	C[C@]12CC[C@H]([OH2+])C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC(N)=O)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=[NH+]/NC(N)=O)CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC(N)=[OH+])CC[C@]12O,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC(N)=O)CC[C@]12[OH2+]	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC(N)=O)CC[C@]12O	mol32054	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/NC(N)=O)CC[C@]12O
6.1	OCHEM	1	0	O=C(C1CCN(c2ccncn2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Br)cc2)CC1,O=C(C1CCN(c2cc[nH+]cn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,O=C(C1CC[NH+](c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,O=C(C1CCN(c2ccnc[nH+]2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	mol17100	O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
9.1	OCHEM	1	0	O=C(c1ccc(Cl)cc1)c1ccc(O[C@H]2C[NH+]3CCC2CC3)cc1	O=C(c1ccc(Cl)cc1)c1ccc(O[C@H]2CN3CCC2CC3)cc1	mol17101	O=C(c1ccc(Cl)cc1)c1ccc(OC2CN3CCC2CC3)cc1
4.7	OCHEM	1	0	O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=Cc2ccc(C3=[NH+]CCO3)cc2)CC1	O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1	mol17105	O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
7.2	OCHEM	1	0	Cc1nccc(N2CCC(C(=[OH+])N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1,Cc1nc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)cc[nH+]1,Cc1nccc([NH+]2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1,Cc1nccc(N2CCC(C(=O)N3CC[NH+](S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1,Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)[nH+]1	Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1	mol32055	Cc1nccc(N2CCC(C(=O)N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)n1
9.2	OCHEM	1	0	O=S(=O)(c1ccc(I)cc1)N1CCN(C(=[OH+])C2CCN(c3ccncc3)CC2)CC1,O=C(C1CCN(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(I)cc2)CC1,O=C(C1CC[NH+](c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1,O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1	O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1	mol32056	O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
9.2	OCHEM	1	0	O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1,O=C(C1CCN(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Br)cc2)CC1,O=C(C1CC[NH+](c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	mol17102	O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
4.95	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
4.69	OCHEM	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
5.1	Baltruschat ChEMBL	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
1.1	AttenGpKa training set	1	0	C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
5.3	AttenGpKa training set	0	-1	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,C[NH+]1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O,CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O	CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	mol17450	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
8.48	OCHEM	1	0	CNC(=C[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1,C[NH2+]C(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol16291	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.47	OCHEM	1	0	CNC(=C[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1,C[NH2+]C(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol16291	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.31	OCHEM	1	0	CNC(=C[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1,C[NH2+]C(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol16291	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
6.57	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1I	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1I	mol32057	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1I
7.01	OCHEM	0	-1	COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1	COc1ccc(Oc2cc([N+](=O)[O-])ccc2[N-]S(C)(=O)=O)cc1	mol32058	COc1ccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)cc1
6.74	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1cccc(I)c1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1cccc(I)c1	mol32059	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1cccc(I)c1
6.87	OCHEM	0	-1	COc1cccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)c1	COc1cccc(Oc2cc([N+](=O)[O-])ccc2[N-]S(C)(=O)=O)c1	mol32060	COc1cccc(Oc2cc([N+](=O)[O-])ccc2NS(C)(=O)=O)c1
6.89	OCHEM	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1	mol32061	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccc(I)cc1
7.07	OCHEM	0	-1	COc1ccccc1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O	COc1ccccc1Oc1cc([N+](=O)[O-])ccc1[N-]S(C)(=O)=O	mol32062	COc1ccccc1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
7.94	OCHEM	1	0	Cn1cc[n+](COCc2ccccc2)c1/C=N/O	Cn1cc[n+](COCc2ccccc2)c1/C=N/[O-]	mol17252	Cn1cc[n+](COCc2ccccc2)c1/C=N/O
7.93	OCHEM	1	0	CC(C)OC[n+]1ccn(C)c1/C=N/O	CC(C)OC[n+]1ccn(C)c1/C=N/[O-]	mol17250	CC(C)OC[n+]1ccn(C)c1/C=N/O
8.05	OCHEM	1	0	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/[O-]	mol17253	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O
8.06	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/[O-]	mol17253	Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O
8.04	OCHEM	1	0	Cn1cc[n+](COCC(C)(C)C)c1/C=N/O	Cn1cc[n+](COCC(C)(C)C)c1/C=N/[O-]	mol17254	Cn1cc[n+](COCC(C)(C)C)c1/C=N/O
7.96	OCHEM	1	0	COC[n+]1ccn(C)c1/C=N/O	COC[n+]1ccn(C)c1/C=N/[O-]	mol17255	COC[n+]1ccn(C)c1/C=N/O
7.93	Baltruschat ChEMBL	1	0	COC[n+]1ccn(C)c1/C=N/O	COC[n+]1ccn(C)c1/C=N/[O-]	mol17255	COC[n+]1ccn(C)c1/C=N/O
8.01	OCHEM	1	0	C[C@H](OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C	C[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C(C)(C)C	mol17251	CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C
8.04	OCHEM	1	0	CCCCOC[n+]1ccn(C)c1/C=N/O	CCCCOC[n+]1ccn(C)c1/C=N/[O-]	mol17247	CCCCOC[n+]1ccn(C)c1/C=N/O
8.01	OCHEM	1	0	CCCCCCCCOC[n+]1ccn(C)c1/C=N/O	CCCCCCCCOC[n+]1ccn(C)c1/C=N/[O-]	mol17249	CCCCCCCCOC[n+]1ccn(C)c1/C=N/O
8.11	OCHEM	1	0	Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O	Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/[O-]	mol17248	Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O
5.68	OCHEM	1	0	C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1	C[NH+]1CC[C@H](c2c(O)cc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,C[NH+]1CC[C@H](c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1	mol16068	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
5.56	OCHEM	1	0	C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1	C[NH+]1CC[C@H](c2c(O)cc([O-])c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,C[NH+]1CC[C@H](c2c([O-])cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1	mol16068	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
5.83	OCHEM	1	0	Cc1cc(=O)c2c(O)cc(O)c([C@H]3CC[NH+](C)C[C@H]3O)c2o1	Cc1cc(=O)c2c([O-])cc(O)c([C@H]3CC[NH+](C)C[C@H]3O)c2o1,Cc1cc(=O)c2c(O)cc([O-])c([C@H]3CC[NH+](C)C[C@H]3O)c2o1,Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1	mol21640	Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1
6.6	OCHEM	1	0	FC(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1,FC(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1	FC(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32063	FC(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1
4.54	OCHEM	2	1	FC(F)C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	FC(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1,FC(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32063	FC(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1
4.45	OCHEM	2	1	FC(F)(F)C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1,FC(F)(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32064	FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1
6.14	OCHEM	1	0	FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1,FC(F)(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1	FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32064	FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1
5.57	OCHEM	2	1	CC/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	CC/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,CC/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	mol32065	CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1
8.65	OCHEM	1	0	CC/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,CC/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32065	CC/N=C/Nc1ccc(-c2c[nH]cn2)cc1
8.12	OCHEM	1	0	FCC/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,FCC/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	FCC/N=C/Nc1ccc(-c2c[nH]cn2)cc1	mol32066	FCC/N=C/Nc1ccc(-c2c[nH]cn2)cc1
5.55	OCHEM	2	1	FCC/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	FCC/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,FCC/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	mol32066	FCC/N=C/Nc1ccc(-c2c[nH]cn2)cc1
1.0	OCHEM	2	1	[NH+]#C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,[NH+]#C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1,N#C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	N#C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1,[NH+]#C/N=C/Nc1ccc(-c2c[nH]cn2)cc1,N#C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1	mol32067	N#C/N=C/Nc1ccc(-c2c[nH]cn2)cc1
3.7	OCHEM	1	0	[NH3+]C[C@@H](CC(=O)O)c1ccc(Cl)cc1	NC[C@@H](CC(=O)O)c1ccc(Cl)cc1,[NH3+]C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	mol17079	NCC(CC(=O)O)c1ccc(Cl)cc1
9.7	OCHEM	0	-1	NC[C@@H](CC(=O)O)c1ccc(Cl)cc1,[NH3+]C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	NC[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	mol17079	NCC(CC(=O)O)c1ccc(Cl)cc1
2.9	OCHEM	0	-1	CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21	mol20256	CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
10.5	OCHEM	0	-1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	NCC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
3.9	OCHEM	1	0	[NH3+]CC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
4.1	Baltruschat ChEMBL	1	0	[NH3+]CC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
9.36999988555908	QSARToolbox	0	-1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	NCC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
3.72000002861023	QSARToolbox	1	0	[NH3+]CC1(CC(=O)O)CCCCC1	NCC1(CC(=O)O)CCCCC1,[NH3+]CC1(CC(=O)[O-])CCCCC1	mol17076	NCC1(CC(=O)O)CCCCC1
2.0	OCHEM	1	0	O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
2.65	OCHEM	1	0	O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
2.351	OCHEM	1	0	O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
7.998	OCHEM	-1	-2	O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
10.885	OCHEM	-2	-3	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
2.485	AttenGpKa training set	1	0	O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
8.785	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[NH2+]c3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3cccc[nH+]3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
11.555	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1[O-]	mol12	O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
9.0	OCHEM	1	0	CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol638	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
9.14	OCHEM	1	0	CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol638	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
8.7	OCHEM	1	0	CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol638	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
8.71	Baltruschat ChEMBL	1	0	CN(C)C(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol638	CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
7.6	OCHEM	0	-1	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@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2.2	OCHEM	2	1	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol32068	CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
4.5	OCHEM	1	0	CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc([NH2+]S(C)(=O)=O)ccc3[nH]2)CC1,CC(C)[NH2+]c1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,CC(C)Nc1cccnc1[NH+]1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1	mol17078	CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
9.7	OCHEM	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
8.3	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
9.37	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
9.4	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol16293	COc1cccc(C2(O)CCCCC2CN(C)C)c1
4.3	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
9.0	OCHEM	-1	-2	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
2.77	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
3.23	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
8.22	Baltruschat ChEMBL	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
9.42	Baltruschat ChEMBL	-1	-2	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	mol16659	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
4.4	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.7	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.54	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
9.0	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.05	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.8	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.23	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.51	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.3	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.324	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
2.08	Baltruschat ChEMBL	2	1	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.21999979019165	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.38000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.51000022888184	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.45	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
3.2	OCHEM	3	2	O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CCNCCO)c21	O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CC[NH2+]CCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CC[NH2+]CCO)c21,O=C1c2c(O)ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21	mol16441	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
8.4	OCHEM	0	-1	O=C1c2c(O)ccc([O-])c2C(=O)c2c([NH2+]CCNCCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CCNCCO)ccc(NCC[NH2+]CCO)c21	O=C1c2c([O-])ccc([O-])c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CCNCCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	mol16441	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
7.4	Baltruschat ChEMBL	2	1	O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CC[NH2+]CCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CC[NH2+]CCO)c21,O=C1c2c(O)ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21	O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc([NH2+]CCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc([NH2+]CCNCCO)c21,O=C1c2c([O-])ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc([O-])c2C(=O)c2c([NH2+]CCNCCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c([NH2+]CCNCCO)ccc(NCCNCCO)c21,O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21,O=C1c2c(O)ccc([O-])c2C(=O)c2c([NH2+]CC[NH2+]CCO)ccc(NCCNCCO)c21,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCCNCCO)c21	mol16441	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
6.0	OCHEM	1	0	C[C@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
8.5	OCHEM	0	-1	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6.1	OCHEM	1	0	C[C@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
8.6	OCHEM	0	-1	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
8.12	OCHEM	0	-1	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6.06	OCHEM	1	0	C[C@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
8.14	OCHEM	0	-1	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
5.1	Baltruschat ChEMBL	1	0	C[C@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	mol345	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
9.7	OCHEM	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
9.57	OCHEM	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
9.5	OCHEM	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
9.56999969482422	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)C	mol106	C=CCOc1ccccc1OCC(O)CNC(C)C
6.8	OCHEM	1	0	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2[nH+]1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	mol487	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
7.14	OCHEM	1	0	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2[nH+]1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	mol487	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
8.7	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17070	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
9.52	AttenGpKa training set	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol17070	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
8.6	OCHEM	1	0	C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	mol388	CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
8.2	OCHEM	1	0	C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	mol388	CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
8.35	OCHEM	1	0	C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	mol388	CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
5.4	OCHEM	1	0	Cc1[nH+]cc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[NH+]C2	Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2	mol17073	Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
2.4	OCHEM	2	1	Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2,Cc1[nH+][nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2	mol17080	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
6.2	Baltruschat ChEMBL	1	0	Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	mol17080	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
5.2	OCHEM	0	-1	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
2.11	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
4.31	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
6.39	AttenGpKa training set	-1	-2	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12	mol20257	O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
5.2	OCHEM	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
5.38	OCHEM	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
5.19	Baltruschat ChEMBL	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
5.7	Baltruschat ChEMBL	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
5.34	AttenGpKa training set	1	0	Nc1nc([NH3+])nnc1-c1cccc(Cl)c1Cl,Nc1n[nH+]c(-c2cccc(Cl)c2Cl)c(N)n1,Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1,Nc1nnc(-c2cccc(Cl)c2Cl)c([NH3+])n1,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)[nH+]1	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	mol17075	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
6.3	OCHEM	1	0	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,Cc1c([O-])cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	mol17072	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
8.57	Baltruschat ChEMBL	0	-1	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,Cc1c([O-])cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	Cc1c([O-])cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	mol17072	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
11.0	OCHEM	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
11.52	OCHEM	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
2.75	OCHEM	2	1	CN(C)C(=[NH2+])[NH+]=C(N)N	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
12.4	Baltruschat ChEMBL	0	-1	CN(C)C(=N)N=C(N)N	CN(C)C(=[N-])N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
11.5	Baltruschat ChEMBL	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
2.73000001907349	QSARToolbox	2	1	CN(C)C(=[NH2+])[NH+]=C(N)N	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
11.5299997329712	QSARToolbox	1	0	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	CN(C)C(=N)N=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
2.8	AttenGpKa training set	2	1	CN(C)C(=[NH2+])[NH+]=C(N)N	CN(C)C(=[NH2+])N=C(N)N,CN(C)C(=N)[NH+]=C(N)N	mol16211	CN(C)C(=N)N=C(N)N
7.16	OCHEM	1	0	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16978	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.98	OCHEM	2	1	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16978	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.77	OCHEM	2	1	C[C@@H]1[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO	C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO,C[C@@H]1[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	mol16973	C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO
6.18	OCHEM	1	0	C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO,C[C@@H]1[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	mol16973	C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO
7.07	OCHEM	1	0	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	mol16976	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C
2.98	OCHEM	2	1	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	mol16976	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C
7.08	OCHEM	1	0	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16977	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.98	OCHEM	2	1	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16977	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.77	OCHEM	2	1	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	mol16975	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C
6.08	OCHEM	1	0	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C	mol16975	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@H]1C
2.97	OCHEM	2	1	C[C@@H]1[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO	C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO,C[C@@H]1[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	mol16979	C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO
7.16	OCHEM	1	0	C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3cc[nH+]cc3)cccc2C(=O)N1[C@@H](C)CO,C[C@@H]1[C@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO	mol16979	C[C@@H]1[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO
6.14	OCHEM	1	0	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16974	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.76	OCHEM	2	1	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16974	C[C@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
2.76	OCHEM	2	1	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16972	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
6.08	OCHEM	1	0	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](C[NH+](C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C,C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3cc[nH+]cc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C	mol16972	C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
6.4	OCHEM	0	-1	N[C@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O,[NH3+][C@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)[O-]	N[C@H](Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O)C(=O)O,N[C@H](Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)[O-]	mol32069	NC(Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O)C(=O)O
7.7	OCHEM	0	-1	Cc1cccc([N+](=O)[O-])c1O	Cc1cccc([N+](=O)[O-])c1[O-]	mol32070	Cc1cccc([N+](=O)[O-])c1O
6.8	OCHEM	0	-1	[NH3+][C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-],N[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-],N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)O,N[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]	mol32071	NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
6.6	OCHEM	0	-1	[NH3+][C@H](Cc1cccc([N+](=O)[O-])c1O)C(=O)[O-],[NH3+][C@H](Cc1cccc([N+](=O)[O-])c1[O-])C(=O)O,N[C@H](Cc1cccc([N+](=O)[O-])c1O)C(=O)O	N[C@H](Cc1cccc([N+](=O)[O-])c1O)C(=O)[O-],[NH3+][C@H](Cc1cccc([N+](=O)[O-])c1[O-])C(=O)[O-],N[C@H](Cc1cccc([N+](=O)[O-])c1[O-])C(=O)O	mol32072	NC(Cc1cccc([N+](=O)[O-])c1O)C(=O)O
8.67	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1[O-])C(=O)O,N[C@@H](Cc1ccccc1O)C(=O)O,[NH3+][C@@H](Cc1ccccc1O)C(=O)[O-]	N[C@@H](Cc1ccccc1[O-])C(=O)O,N[C@@H](Cc1ccccc1O)C(=O)[O-],[NH3+][C@@H](Cc1ccccc1[O-])C(=O)[O-]	mol32073	NC(Cc1ccccc1O)C(=O)O
3.8	OCHEM	0	-1	[NH3+][C@H](Cc1cc([O-])c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,[NH3+][C@H](Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-],N[C@H](Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O	[NH3+][C@H](Cc1cc([O-])c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-],N[C@H](Cc1cc([O-])c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,N[C@H](Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	mol32074	NC(Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
4.2	OCHEM	0	-1	O=C(O)[C@H](O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C(O)[C@H]([O-])Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)[C-](O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C([O-])[C@H](O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,O=C(O)[C@H](O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol32075	O=C(O)C(O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.2	OCHEM	0	-1	[NH3+][C@@H](Cc1ccc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C(=O)[O-],[NH3+][C@@H](Cc1ccc([N+](=O)[O-])c([O-])c1[N+](=O)[O-])C(=O)O,N[C@@H](Cc1ccc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C(=O)O	N[C@@H](Cc1ccc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C(=O)[O-],N[C@@H](Cc1ccc([N+](=O)[O-])c([O-])c1[N+](=O)[O-])C(=O)O,[NH3+][C@@H](Cc1ccc([N+](=O)[O-])c([O-])c1[N+](=O)[O-])C(=O)[O-]	mol32076	NC(Cc1ccc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C(=O)O
3.2	OCHEM	0	-1	N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@@H](Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)[O-]	N[C@@H](Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)C(=O)O,[NH3+][C@@H](Cc1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1)C(=O)[O-],N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)[O-]	mol32077	N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O
3.6	OCHEM	0	-1	[NH3+][C@@H](Cc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-])C(=O)[O-],[NH3+][C@@H](Cc1c([N+](=O)[O-])ccc([O-])c1[N+](=O)[O-])C(=O)O,N[C@@H](Cc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-])C(=O)O	N[C@@H](Cc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-])C(=O)[O-],[NH3+][C@@H](Cc1c([N+](=O)[O-])ccc([O-])c1[N+](=O)[O-])C(=O)[O-],N[C@@H](Cc1c([N+](=O)[O-])ccc([O-])c1[N+](=O)[O-])C(=O)O	mol32078	NC(Cc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-])C(=O)O
9.3	OCHEM	-1	-2	N[C@@H](Cn1ccc(=O)[n-]c1=O)C(=O)O,N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]	N[C@@H](Cn1ccc(=O)[n-]c1=O)C(=O)[O-]	mol32079	NC(Cn1ccc(=O)[nH]c1=O)C(=O)O
6.4	OCHEM	0	-1	[NH3+][C@@H](Cc1cc([N+](=O)[O-])ccc1[O-])C(=O)O,N[C@@H](Cc1cc([N+](=O)[O-])ccc1O)C(=O)O,[NH3+][C@@H](Cc1cc([N+](=O)[O-])ccc1O)C(=O)[O-]	N[C@@H](Cc1cc([N+](=O)[O-])ccc1O)C(=O)[O-],N[C@@H](Cc1cc([N+](=O)[O-])ccc1[O-])C(=O)O,[NH3+][C@@H](Cc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-]	mol32080	NC(Cc1cc([N+](=O)[O-])ccc1O)C(=O)O
6.4	OCHEM	-1	-2	N[C@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)[O-],N[C@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(=O)O,[NH3+][C@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(=O)[O-]	N[C@H](Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])C(=O)[O-]	mol32081	NC(Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)O
6.8	OCHEM	0	-1	[NH3+][C@H](Cc1cc(O)ccc1[N+](=O)[O-])C(=O)[O-],N[C@H](Cc1cc(O)ccc1[N+](=O)[O-])C(=O)O,[NH3+][C@H](Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)O	N[C@H](Cc1cc(O)ccc1[N+](=O)[O-])C(=O)[O-],N[C@H](Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)O,[NH3+][C@H](Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)[O-]	mol32082	NC(Cc1cc(O)ccc1[N+](=O)[O-])C(=O)O
6.6	OCHEM	0	-1	[NH3+][C@H](Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)O,[NH3+][C@H](Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)[O-],N[C@H](Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)O	[NH3+][C@H](Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)[O-],N[C@H](Cc1ccc([N+](=O)[O-])c([O-])c1)C(=O)O,N[C@H](Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)[O-]	mol32083	NC(Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)O
6.86	OCHEM	1	0	COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c([nH+]4)NC(=O)CO5)[C@@H](F)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1	mol20160	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1
6.66	OCHEM	1	0	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](F)C3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1	mol20162	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1
7.28	OCHEM	1	0	N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)[C@@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1	mol20163	N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1
7.03	OCHEM	1	0	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1	mol20164	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
7.53	OCHEM	1	0	CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c([nH+]1)NC(=O)CO2,CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1[NH2+]Cc1ccc2c(n1)NC(=O)CO2,CO[C@@H]1C[NH+](CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2	CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2	mol20152	CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2
8.42	OCHEM	1	0	COc1ccc2[nH+]cc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,COc1ccc2ncc(=O)n(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c([nH+]4)NC(=O)CO5)CC3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	mol20165	COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
7.25	OCHEM	1	0	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1[NH2+]Cc1cc2c(cn1)OCCO2,CO[C@H]1C[NH+](CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2,CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(c[nH+]1)OCCO2	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2	mol20153	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2
7.45	OCHEM	1	0	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)[C@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1	mol20150	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1
6.46	OCHEM	1	0	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](F)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1	mol20161	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1
7.4	OCHEM	1	0	COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)[C@H](O)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1	mol20157	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
8.17	OCHEM	1	0	COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c([nH+]4)NC(=O)CO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1	mol20154	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1
7.0	OCHEM	1	0	COc1ccc2ncc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1	mol20151	COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1
7.97	OCHEM	1	0	COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](O)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1	mol20158	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1
8.0	OCHEM	1	0	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1,N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@H](O)C3)c2c1,N#Cc1ccc2ccc(=O)n(CC[NH+]3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1	mol20159	N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1
8.01	OCHEM	1	0	COc1ccc2[nH+]cc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CC[NH+]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1,COc1ccc2ncc(=O)n(CCN3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1	mol20155	COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1
7.99	OCHEM	1	0	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(c[nH+]1)OCCO2,CO[C@H]1C[NH+](CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2,CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1[NH2+]Cc1cc2c(cn1)OCCO2	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2	mol20156	CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2
8.25	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)cc1	mol17962	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1
8.1	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)cc1	mol17962	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1
8.09	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)cc1	mol17962	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1
7.97	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/[O-])cc2)cc1	mol17964	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1
8.13	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/[O-])cc2)cc1	mol17964	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1
7.94	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/[O-])cc2)cc1	mol17964	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1
7.06	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.19	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.8	OCHEM	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.48999977111816	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.78999996185303	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
9.10000038146973	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.55	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.995	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17955	O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
7.14	OCHEM	1	0	[O-]/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	[O-]/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1	mol17957	O/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1
8.1	OCHEM	1	0	[O-]/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	[O-]/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1	mol17957	O/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1
8.23	OCHEM	2	1	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/[O-])cc2)cc1	mol17961	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/O)cc2)cc1
8.34	OCHEM	2	1	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/[O-])cc2)cc1	mol17961	NC(=O)c1cc[n+](C/C=C\C[n+]2ccc(/C=N/O)cc2)cc1
8.11	OCHEM	2	1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1	mol17963	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1
8.02	OCHEM	2	1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1	mol17963	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1
8.01	OCHEM	2	1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1	mol17963	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1
7.4	OCHEM	1	0	[O-]/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\O)cc2)cc1	[O-]/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\[O-])cc2)cc1	mol17956	O/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\O)cc2)cc1
8.29	OCHEM	1	0	[O-]/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\O)cc2)cc1	[O-]/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\[O-])cc2)cc1	mol17956	O/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\O)cc2)cc1
8.29	OCHEM	2	1	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17959	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.49	OCHEM	2	1	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17959	NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1
8.3	OCHEM	1	0	[O-]/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	[O-]/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)cc1	mol17958	O/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1
7.58	OCHEM	1	0	[O-]/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	[O-]/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)cc1	mol17958	O/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1
8.28	OCHEM	2	1	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17960	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1
8.55	OCHEM	2	1	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol17960	NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1
9.53	OCHEM	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
9.19999980926514	QSARToolbox	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
9.10000038146973	QSARToolbox	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
9.3	AttenGpKa training set	1	0	C[n+]1cccc(/C=N/O)c1	C[n+]1cccc(/C=N/[O-])c1	mol18820	C[n+]1cccc(/C=N/O)c1
4.31	OCHEM	0	-1	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol17509	CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
4.5	Baltruschat ChEMBL	0	-1	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol17509	CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
8.66	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol632	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.92	OCHEM	1	0	COc1ccc(CC[NH+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol632	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.6	Hunt	1	0	COc1ccc(CC[NH+](C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol632	COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
9.6	OCHEM	1	0	COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17907	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
9.60000038146973	QSARToolbox	1	0	COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17907	COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
7.63	OCHEM	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.9	OCHEM	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.8	OCHEM	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.7	OCHEM	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
3.7	OCHEM	2	1	CN1CCN(C2=[NH+]c3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
3.79	Baltruschat ChEMBL	2	1	CN1CCN(C2=[NH+]c3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
8.0	Baltruschat ChEMBL	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.96	Baltruschat ChEMBL	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.5	Baltruschat ChEMBL	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
4.02	Baltruschat ChEMBL	2	1	CN1CCN(C2=[NH+]c3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,C[NH+]1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
7.6	AttenGpKa training set	1	0	C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,CN1CCN(C2=Nc3cc(Cl)ccc3[NH2+]c3ccccc32)CC1,CN1CCN(C2=[NH+]c3cc(Cl)ccc3Nc3ccccc32)CC1	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1	mol60	CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
8.06	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.02	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.08	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
7.7	OCHEM	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
0.76	Baltruschat ChEMBL	2	1	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=[OH+])cc1,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=[OH+])[C@@H]2OC(C)=[OH+])cc1,COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=[OH+])[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
8.0	Baltruschat ChEMBL	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
5.27	Baltruschat ChEMBL	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
7.98	AttenGpKa training set	1	0	COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	mol64	COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
6.59	OCHEM	1	0	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1,CNC(=C[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CNC(=C[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,C[NH2+]C(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol17493	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
6.8	Baltruschat ChEMBL	1	0	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)[nH+]1,CNC(=C[N+](=O)[O-])[NH2+]CCSCc1csc(CN(C)C)n1,CNC(=C[N+](=O)[O-])NCCSCc1csc(C[NH+](C)C)n1,C[NH2+]C(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1	mol17493	CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
9.87	OCHEM	0	-1	Cc1ccc([O-])c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	Cc1ccc([O-])c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	mol19933	Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
9.8	OCHEM	0	-1	Cc1ccc([O-])c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	Cc1ccc([O-])c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1	mol19933	Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
9.84	OCHEM	0	-1	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
9.7	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
9.6	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
9.43	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
10.0	Baltruschat ChEMBL	0	-1	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol16297	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
5.51	OCHEM	2	1	Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]	Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]	mol18079	Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]
5.51000022888184	QSARToolbox	2	1	Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)cc[nH+]c2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]	Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-],Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]	mol18079	Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]
4.22	OCHEM	2	1	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12	mol18081	CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
4.21999979019165	QSARToolbox	2	1	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,C[NH2+]c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12	mol18081	CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
4.05	OCHEM	2	1	CN(C)CCC[NH2+]c1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1nc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]c[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12	mol18078	CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12
4.05000019073486	QSARToolbox	2	1	CN(C)CCC[NH2+]c1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1nc[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]c[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12	CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12,CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12	mol18078	CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12
6.76	OCHEM	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol18080	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
6.76000022888184	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc[nH+]c12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12	mol18080	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
7.62	OCHEM	1	0	CN(C)CC(=[OH+])NCc1ccccc1,C[NH+](C)CC(=O)NCc1ccccc1	CN(C)CC(=O)NCc1ccccc1	mol32084	CN(C)CC(=O)NCc1ccccc1
7.61999988555908	QSARToolbox	1	0	CN(C)CC(=[OH+])NCc1ccccc1,C[NH+](C)CC(=O)NCc1ccccc1	CN(C)CC(=O)NCc1ccccc1	mol32084	CN(C)CC(=O)NCc1ccccc1
8.27	OCHEM	1	0	[OH+]=C(CN1CCCC1)NCc1ccccc1,O=C(C[NH+]1CCCC1)NCc1ccccc1	O=C(CN1CCCC1)NCc1ccccc1	mol32085	O=C(CN1CCCC1)NCc1ccccc1
8.27000045776367	QSARToolbox	1	0	[OH+]=C(CN1CCCC1)NCc1ccccc1,O=C(C[NH+]1CCCC1)NCc1ccccc1	O=C(CN1CCCC1)NCc1ccccc1	mol32085	O=C(CN1CCCC1)NCc1ccccc1
7.12	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+](C)C)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N(C)C)c3F)[nH+]c2c1,COc1ccc2[nH]c([S@@+](O)Cc3nccc(N(C)C)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N(C)C)c3F)nc2c1	COc1ccc2[nH]c([S@@+](O)[CH-]c3nccc(N(C)C)c3F)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3nccc(N(C)C)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N(C)C)c3F)nc2c1	mol32086	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N(C)C)c3F)nc2c1
5.8	OCHEM	1	0	COc1ccc2[nH]c([S@@+](O)Cc3cc(N(C)C)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc([NH+](C)C)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)cn3)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)c[nH+]3)nc2c1	COc1ccc2[nH]c([S@@+](O)[CH-]c3cc(N(C)C)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(Br)cn3)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3cc(N(C)C)c(Br)cn3)nc2c1	mol32087	COc1ccc2[nH]c([S+]([O-])Cc3cc(N(C)C)c(Br)cn3)nc2c1
5.28	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3Cl)[nH+]c2c1,COc1ccc2[nH]c([S@@+](O)Cc3nccc(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+]4CCOCC4)c3Cl)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+](O)[CH-]c3nccc(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3nccc(N4CCOCC4)c3Cl)nc2c1	mol32088	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCOCC4)c3Cl)nc2c1
6.92	OCHEM	1	0	COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)[nH+]c2c1,COc1ccc2[nH]c([S@+](O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)c[nH+]3)nc2c1	COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+](O)[CH-]c3cc(N4CCCC4)c(Br)cn3)nc2c1,COc1ccc2[n-]c([S@+](O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1	mol32089	COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCCC4)c(Br)cn3)nc2c1
5.89	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N4CCOCC4)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+]4CCOCC4)c3F)nc2c1,COc1ccc2[nH]c([S@@+](O)Cc3nccc(N4CCOCC4)c3F)nc2c1	COc1ccc2[n-]c([S@@+](O)Cc3nccc(N4CCOCC4)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1,COc1ccc2[nH]c([S@@+](O)[CH-]c3nccc(N4CCOCC4)c3F)nc2c1	mol32090	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1
5.4	OCHEM	1	0	COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)[nH+]c2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+](O)Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)c[nH+]3)nc2c1	COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1,COc1ccc2[nH]c([S@+](O)[CH-]c3cc(N4CCCCC4)c(Br)cn3)nc2c1,COc1ccc2[n-]c([S@+](O)Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1	mol32091	COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1
5.92	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c([NH+](C)C)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+](O)Cc3ncc(C)c(N(C)C)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(N(C)C)c3Cl)nc2c1	COc1ccc2[nH]c([S@@+](O)[CH-]c3ncc(C)c(N(C)C)c3Cl)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3ncc(C)c(N(C)C)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)nc2c1	mol32092	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(N(C)C)c3Cl)nc2c1
5.95	OCHEM	1	0	COc1ccc2[nH]c([S@+](O)Cc3nccc(N4CCCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3nccc(N4CCCCC4)c3Cl)[nH+]c2c1,COc1ccc2[nH]c([S@+]([O-])Cc3[nH+]ccc(N4CCCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3nccc([NH+]4CCCCC4)c3Cl)nc2c1	COc1ccc2[n-]c([S@+](O)Cc3nccc(N4CCCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@+](O)[CH-]c3nccc(N4CCCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3nccc(N4CCCCC4)c3Cl)nc2c1	mol32093	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCCCC4)c3Cl)nc2c1
6.96	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)cn3)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc([NH+](C)C)c(F)cn3)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)c[nH+]3)nc2c1,COc1ccc2[nH]c([S@@+](O)Cc3cc(N(C)C)c(F)cn3)nc2c1	COc1ccc2[nH]c([S@@+](O)[CH-]c3cc(N(C)C)c(F)cn3)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3cc(N(C)C)c(F)cn3)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3cc(N(C)C)c(F)cn3)nc2c1	mol32094	COc1ccc2[nH]c([S+]([O-])Cc3cc(N(C)C)c(F)cn3)nc2c1
5.32	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c([NH+]4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+](O)Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(N4CCOCC4)c3Cl)nc2c1	COc1ccc2[nH]c([S@@+](O)[CH-]c3ncc(C)c(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1	mol32095	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1
7.58	OCHEM	0	-1	COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+](O)[CH-]c3nccc(N4CCCC4)c3Cl)nc2c1,COc1ccc2[n-]c([S@@+](O)Cc3nccc(N4CCCC4)c3Cl)nc2c1	COc1ccc2[n-]c([S@@+](O)[CH-]c3nccc(N4CCCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])[CH-]c3nccc(N4CCCC4)c3Cl)nc2c1,COc1ccc2[n-]c([S@@+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1	mol32096	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCCC4)c3Cl)nc2c1
5.72	OCHEM	1	0	COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)[nH+]c2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc([NH+]4CCOCC4)c(F)cn3)nc2c1,COc1ccc2[nH]c([S@+](O)Cc3cc(N4CCOCC4)c(F)cn3)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)c[nH+]3)nc2c1	COc1ccc2[nH]c([S@+](O)[CH-]c3cc(N4CCOCC4)c(F)cn3)nc2c1,COc1ccc2[n-]c([S@+](O)Cc3cc(N4CCOCC4)c(F)cn3)nc2c1,COc1ccc2[nH]c([S@+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)nc2c1	mol32097	COc1ccc2[nH]c([S+]([O-])Cc3cc(N4CCOCC4)c(F)cn3)nc2c1
10.5	OCHEM	0	-1	C[NH2+]C[C@@H](C)c1ccc([O-])c(O)c1,CNC[C@@H](C)c1ccc(O)c(O)c1,C[NH2+]C[C@@H](C)c1ccc(O)c([O-])c1	CNC[C@@H](C)c1ccc([O-])c(O)c1,CNC[C@@H](C)c1ccc(O)c([O-])c1,C[NH2+]C[C@@H](C)c1ccc([O-])c([O-])c1	mol16320	CNCC(C)c1ccc(O)c(O)c1
10.0	OCHEM	0	-1	C[C@H](C[NH3+])c1ccc(O)c([O-])c1,C[C@H](CN)c1ccc(O)c(O)c1,C[C@H](C[NH3+])c1ccc([O-])c(O)c1	C[C@H](C[NH3+])c1ccc([O-])c([O-])c1,C[C@H](CN)c1ccc([O-])c(O)c1,C[C@H](CN)c1ccc(O)c([O-])c1	mol16317	CC(CN)c1ccc(O)c(O)c1
9.5	OCHEM	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.59	OCHEM	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.71	OCHEM	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
9.9	Baltruschat ChEMBL	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
5.5	QSARToolbox	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.63000011444092	QSARToolbox	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
8.73	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
10.14	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol1135	CNC[C@H](O)c1ccc(O)c(O)c1
9.24	OCHEM	1	0	[NH4+]	N	mol16321	N
9.27	AttenGpKa training set	1	0	[NH4+]	N	mol16321	N
10.0	OCHEM	0	-1	C[C@H](N)Cc1ccc(O)c(O)c1,C[C@H]([NH3+])Cc1ccc([O-])c(O)c1,C[C@H]([NH3+])Cc1ccc(O)c([O-])c1	C[C@H](N)Cc1ccc(O)c([O-])c1,C[C@H]([NH3+])Cc1ccc([O-])c([O-])c1,C[C@H](N)Cc1ccc([O-])c(O)c1	mol16318	CC(N)Cc1ccc(O)c(O)c1
9.6	OCHEM	0	-1	C[C@H](N)Cc1ccc(O)c(O)c1,C[C@H]([NH3+])Cc1ccc([O-])c(O)c1,C[C@H]([NH3+])Cc1ccc(O)c([O-])c1	C[C@H](N)Cc1ccc(O)c([O-])c1,C[C@H]([NH3+])Cc1ccc([O-])c([O-])c1,C[C@H](N)Cc1ccc([O-])c(O)c1	mol16318	CC(N)Cc1ccc(O)c(O)c1
9.60000038146973	QSARToolbox	0	-1	C[C@H](N)Cc1ccc(O)c(O)c1,C[C@H]([NH3+])Cc1ccc([O-])c(O)c1,C[C@H]([NH3+])Cc1ccc(O)c([O-])c1	C[C@H](N)Cc1ccc(O)c([O-])c1,C[C@H]([NH3+])Cc1ccc([O-])c([O-])c1,C[C@H](N)Cc1ccc([O-])c(O)c1	mol16318	CC(N)Cc1ccc(O)c(O)c1
9.5	OCHEM	0	-1	C[NH2+]C[C@H](OC)c1ccc(O)c([O-])c1,CNC[C@H](OC)c1ccc(O)c(O)c1,C[NH2+]C[C@H](OC)c1ccc([O-])c(O)c1	CNC[C@H](OC)c1ccc(O)c([O-])c1,CNC[C@H](OC)c1ccc([O-])c(O)c1,C[NH2+]C[C@H](OC)c1ccc([O-])c([O-])c1	mol16319	CNCC(OC)c1ccc(O)c(O)c1
8.28	OCHEM	0	-1	NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1	[NH-]S(=O)(=O)Oc1cccc([N+](=O)[O-])c1	mol32098	NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
9.5	OCHEM	0	-1	NS(=O)(=O)Oc1ccc(Cl)cc1	[NH-]S(=O)(=O)Oc1ccc(Cl)cc1	mol28386	NS(=O)(=O)Oc1ccc(Cl)cc1
7.88	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(Cl)cc1	[NH-]S(=O)(=O)Oc1ccc(Cl)cc1	mol28386	NS(=O)(=O)Oc1ccc(Cl)cc1
10.0	OCHEM	0	-1	Cc1cccc(OS(N)(=O)=O)c1	Cc1cccc(OS([NH-])(=O)=O)c1	mol32099	Cc1cccc(OS(N)(=O)=O)c1
9.29	OCHEM	0	-1	NS(=O)(=O)Oc1ccc(Br)cc1	[NH-]S(=O)(=O)Oc1ccc(Br)cc1	mol28465	NS(=O)(=O)Oc1ccc(Br)cc1
7.92	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(Br)cc1	[NH-]S(=O)(=O)Oc1ccc(Br)cc1	mol28465	NS(=O)(=O)Oc1ccc(Br)cc1
9.8	OCHEM	0	-1	NS(=O)(=O)Oc1ccc(F)cc1	[NH-]S(=O)(=O)Oc1ccc(F)cc1	mol28359	NS(=O)(=O)Oc1ccc(F)cc1
8.15	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccc(F)cc1	[NH-]S(=O)(=O)Oc1ccc(F)cc1	mol28359	NS(=O)(=O)Oc1ccc(F)cc1
8.02	OCHEM	0	-1	N#Cc1ccc(OS(N)(=O)=O)cc1	N#Cc1ccc(OS([NH-])(=O)=O)cc1	mol28365	N#Cc1ccc(OS(N)(=O)=O)cc1
7.45	AttenGpKa training set	0	-1	N#Cc1ccc(OS(N)(=O)=O)cc1	N#Cc1ccc(OS([NH-])(=O)=O)cc1	mol28365	N#Cc1ccc(OS(N)(=O)=O)cc1
8.95	OCHEM	0	-1	NS(=O)(=O)Oc1cccc(Br)c1	[NH-]S(=O)(=O)Oc1cccc(Br)c1	mol32100	NS(=O)(=O)Oc1cccc(Br)c1
9.16	OCHEM	0	-1	NS(=O)(=O)Oc1cccc(F)c1	[NH-]S(=O)(=O)Oc1cccc(F)c1	mol32101	NS(=O)(=O)Oc1cccc(F)c1
9.0	OCHEM	0	-1	NS(=O)(=O)Oc1cccc(Cl)c1	[NH-]S(=O)(=O)Oc1cccc(Cl)c1	mol32102	NS(=O)(=O)Oc1cccc(Cl)c1
8.54	OCHEM	0	-1	N#Cc1cccc(OS(N)(=O)=O)c1	N#Cc1cccc(OS([NH-])(=O)=O)c1	mol28366	N#Cc1cccc(OS(N)(=O)=O)c1
7.66	AttenGpKa training set	0	-1	N#Cc1cccc(OS(N)(=O)=O)c1	N#Cc1cccc(OS([NH-])(=O)=O)c1	mol28366	N#Cc1cccc(OS(N)(=O)=O)c1
9.98	OCHEM	0	-1	NS(=O)(=O)Oc1ccccc1	[NH-]S(=O)(=O)Oc1ccccc1	mol28322	NS(=O)(=O)Oc1ccccc1
8.24	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1ccccc1	[NH-]S(=O)(=O)Oc1ccccc1	mol28322	NS(=O)(=O)Oc1ccccc1
10.2	OCHEM	0	-1	Cc1ccc(OS(N)(=O)=O)cc1	Cc1ccc(OS([NH-])(=O)=O)cc1	mol28349	Cc1ccc(OS(N)(=O)=O)cc1
8.34	AttenGpKa training set	0	-1	Cc1ccc(OS(N)(=O)=O)cc1	Cc1ccc(OS([NH-])(=O)=O)cc1	mol28349	Cc1ccc(OS(N)(=O)=O)cc1
7.15	OCHEM	0	-1	NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	[NH-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol32103	NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
5.0	OCHEM	0	-1	Cc1cc(C)cc(OC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(OC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	mol19202	Cc1cc(C)cc(OC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
7.5	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	mol19226	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
8.6	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccccc3C2=O)c1	mol19216	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccccc3C2=O)c1
8.6	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1	mol19228	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(cccc3[N+](=O)[O-])C2=O)c1
10.9	OCHEM	0	-1	O=Cc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	O=Cc1cccc(C2=C([N-]C(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	mol19221	O=Cc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
5.0	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21	mol19203	O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccc(Br)cc2)C(=O)c2ccccc21
12.5	OCHEM	0	-1	O=C(Cc1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O	O=C([CH-]c1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O,O=C(Cc1ccccc1)[N-]C1=C(c2ccoc2)C(=O)c2ccccc2C1=O	mol19224	O=C(Cc1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O
5.1	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21	mol19209	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccco2)C(=O)c2ccccc21
4.5	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21	mol19205	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2cccc(Cl)c2)C(=O)c2ccccc21
8.2	OCHEM	0	-1	Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O	Nc1cccc2c1C(=O)C([N-]S(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O	mol19231	Nc1cccc2c1C(=O)C(NS(=O)(=O)c1ccccc1)=C(Nc1ccccc1)C2=O
9.8	OCHEM	0	-1	COCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O	COCCNC1=C([N-]S(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O	mol19198	COCCNC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O
8.4	OCHEM	0	-1	O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]	O=C1C(Nc2ccccc2)=C([N-]S(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]	mol19229	O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]
8.2	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1	mol19225	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
4.6	OCHEM	0	-1	O=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	O=Cc1ccc(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	mol19208	O=Cc1ccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
4.9	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21	mol19204	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccccc2Cl)C(=O)c2ccccc21
8.4	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1	mol19230	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3c(N)cccc3C2=O)c1
5.0	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21	mol19206	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccc(Cl)cc2)C(=O)c2ccccc21
9.2	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	mol19196	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
10.1	OCHEM	0	-1	O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(NC2CCCC2)C(=O)c2ccccc21	mol19199	O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
9.5	OCHEM	0	-1	O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(Nc2ccccc2)C(=O)c2ccccc21	mol19195	O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
9.7	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1	Cc1ccc(S(=O)(=O)[N-]C2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1	mol19217	Cc1ccc(S(=O)(=O)NC2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1
11.4	OCHEM	0	-1	O=Cc1cccc(C2=C(NC(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1	O=Cc1cccc(C2=C([N-]C(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1,O=Cc1cccc(C2=C(NC(=O)[CH-]c3ccccc3)C(=O)c3ccccc3C2=O)c1	mol19223	O=Cc1cccc(C2=C(NC(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1
5.0	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21	mol19201	O=C1C(NS(=O)(=O)c2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21
8.3	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccco3)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccco3)C(=O)c3ccccc3C2=O)c1	mol19219	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccco3)C(=O)c3ccccc3C2=O)c1
5.0	OCHEM	0	-1	O=Cc1cccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	O=Cc1cccc(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	mol19207	O=Cc1cccc(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
9.5	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(C)(=O)=O)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(C)(=O)=O)C(=O)c3ccccc3C2=O)c1	mol19211	Cc1cc(C)cc(NC2=C(NS(C)(=O)=O)C(=O)c3ccccc3C2=O)c1
12.1	OCHEM	0	-1	O=C(NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1	O=C([N-]C1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1	mol19222	O=C(NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O)c1ccccc1
7.9	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)c3ccccc3C2=O)c1	mol19214	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)c3ccccc3C2=O)c1
8.4	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3c(F)cccc3F)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3c(F)cccc3F)C(=O)c3ccccc3C2=O)c1	mol19215	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3c(F)cccc3F)C(=O)c3ccccc3C2=O)c1
10.4	OCHEM	0	-1	O=C1C(NCc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(NCc2ccccc2)C(=O)c2ccccc21	mol19200	O=C1C(NCc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
5.0	OCHEM	0	-1	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21	O=C1C([N-]S(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21	mol19210	O=C1C(NS(=O)(=O)c2ccccc2)=C(c2ccoc2)C(=O)c2ccccc21
8.0	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3C2=O)c1	mol19227	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3C2=O)c1
9.3	OCHEM	0	-1	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3C)C(=O)c3ccccc3C2=O)c1	Cc1cc(C)cc(NC2=C([N-]S(=O)(=O)c3ccccc3C)C(=O)c3ccccc3C2=O)c1	mol19213	Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3C)C(=O)c3ccccc3C2=O)c1
10.15	OCHEM	1	0	COc1ccc(OC)c([NH+]=C2NCCN2)c1	COc1ccc(OC)c(N=C2NCCN2)c1	mol17922	COc1ccc(OC)c(N=C2NCCN2)c1
10.6	OCHEM	1	0	COc1cc(C)ccc1[NH+]=C1NCCN1	COc1cc(C)ccc1N=C1NCCN1	mol17917	COc1cc(C)ccc1N=C1NCCN1
9.2	OCHEM	1	0	Cc1cccc(Cl)c1[NH+]=C1NCCN1	Cc1cccc(Cl)c1N=C1NCCN1	mol17910	Cc1cccc(Cl)c1N=C1NCCN1
9.4	OCHEM	1	0	Cc1cccc(Cl)c1[NH+]=C1NCCN1	Cc1cccc(Cl)c1N=C1NCCN1	mol17910	Cc1cccc(Cl)c1N=C1NCCN1
8.8	OCHEM	1	0	FC(F)(F)c1ccccc1[NH+]=C1NCCN1	FC(F)(F)c1ccccc1N=C1NCCN1	mol17926	FC(F)(F)c1ccccc1N=C1NCCN1
9.55	OCHEM	1	0	Cc1ccc([NH+]=C2NCCN2)c(Cl)c1	Cc1ccc(N=C2NCCN2)c(Cl)c1	mol17927	Cc1ccc(N=C2NCCN2)c(Cl)c1
9.41	OCHEM	1	0	Cc1ccc([NH+]=C2NCCN2)c(Cl)c1	Cc1ccc(N=C2NCCN2)c(Cl)c1	mol17927	Cc1ccc(N=C2NCCN2)c(Cl)c1
8.65	OCHEM	1	0	Clc1ccc([NH+]=C2NCCN2)c(Cl)c1	Clc1ccc(N=C2NCCN2)c(Cl)c1	mol17916	Clc1ccc(N=C2NCCN2)c(Cl)c1
8.73	OCHEM	1	0	Clc1ccc([NH+]=C2NCCN2)c(Cl)c1	Clc1ccc(N=C2NCCN2)c(Cl)c1	mol17916	Clc1ccc(N=C2NCCN2)c(Cl)c1
10.6	OCHEM	1	0	CCc1cccc(CC)c1NC1=[NH+]CCN1	CCc1cccc(CC)c1NC1=NCCN1	mol17912	CCc1cccc(CC)c1NC1=NCCN1
10.61	OCHEM	1	0	CCc1cccc(CC)c1NC1=[NH+]CCN1	CCc1cccc(CC)c1NC1=NCCN1	mol17912	CCc1cccc(CC)c1NC1=NCCN1
9.75	OCHEM	1	0	Cc1cc(Cl)ccc1[NH+]=C1NCCN1	Cc1cc(Cl)ccc1N=C1NCCN1	mol17915	Cc1cc(Cl)ccc1N=C1NCCN1
9.99	OCHEM	1	0	Cc1cc(Cl)ccc1[NH+]=C1NCCN1	Cc1cc(Cl)ccc1N=C1NCCN1	mol17915	Cc1cc(Cl)ccc1N=C1NCCN1
9.65	OCHEM	1	0	Brc1ccc([NH+]=C2NCCN2)cc1	Brc1ccc(N=C2NCCN2)cc1	mol17923	Brc1ccc(N=C2NCCN2)cc1
7.95	OCHEM	0	-1	[O-]c1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1,Oc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	[O-]c1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol17928	Oc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
10.4	OCHEM	1	0	c1ccc(NC2=[NH+]CCN2)cc1	c1ccc(NC2=NCCN2)cc1	mol17920	c1ccc(NC2=NCCN2)cc1
10.05	OCHEM	1	0	c1ccc(NC2=[NH+]CCN2)cc1	c1ccc(NC2=NCCN2)cc1	mol17920	c1ccc(NC2=NCCN2)cc1
9.16	Baltruschat ChEMBL	1	0	c1ccc(NC2=[NH+]CCN2)cc1	c1ccc(NC2=NCCN2)cc1	mol17920	c1ccc(NC2=NCCN2)cc1
9.5	OCHEM	1	0	Cc1ccc(Cl)cc1[NH+]=C1NCCN1	Cc1ccc(Cl)cc1N=C1NCCN1	mol17918	Cc1ccc(Cl)cc1N=C1NCCN1
7.6	OCHEM	1	0	Clc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol17921	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
7.75	OCHEM	1	0	Clc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol17921	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
7.355	AttenGpKa training set	1	0	Clc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol17921	Clc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
10.65	OCHEM	1	0	Cc1ccc([NH+]=C2NCCN2)c(C)c1	Cc1ccc(N=C2NCCN2)c(C)c1	mol17919	Cc1ccc(N=C2NCCN2)c(C)c1
10.56	OCHEM	1	0	Cc1ccc([NH+]=C2NCCN2)c(C)c1	Cc1ccc(N=C2NCCN2)c(C)c1	mol17919	Cc1ccc(N=C2NCCN2)c(C)c1
10.65	OCHEM	1	0	CC(C)c1cccc(C(C)C)c1[NH+]=C1NCCN1	CC(C)c1cccc(C(C)C)c1N=C1NCCN1	mol17913	CC(C)c1cccc(C(C)C)c1N=C1NCCN1
10.15	OCHEM	1	0	COc1cc(OC)c([NH+]=C2NCCN2)cc1Cl	COc1cc(OC)c(N=C2NCCN2)cc1Cl	mol17924	COc1cc(OC)c(N=C2NCCN2)cc1Cl
8.0	OCHEM	1	0	Clc1ccc(Cl)c([NH+]=C2NCCN2)c1	Clc1ccc(Cl)c(N=C2NCCN2)c1	mol17908	Clc1ccc(Cl)c(N=C2NCCN2)c1
8.5	OCHEM	1	0	Clc1ccc(Cl)c([NH+]=C2NCCN2)c1	Clc1ccc(Cl)c(N=C2NCCN2)c1	mol17908	Clc1ccc(Cl)c(N=C2NCCN2)c1
8.4	OCHEM	1	0	Fc1cccc(F)c1[NH+]=C1NCCN1	Fc1cccc(F)c1N=C1NCCN1	mol17925	Fc1cccc(F)c1N=C1NCCN1
8.18	OCHEM	1	0	Fc1cccc(F)c1[NH+]=C1NCCN1	Fc1cccc(F)c1N=C1NCCN1	mol17925	Fc1cccc(F)c1N=C1NCCN1
7.95	OCHEM	1	0	Brc1cccc(Br)c1[NH+]=C1NCCN1	Brc1cccc(Br)c1N=C1NCCN1	mol17914	Brc1cccc(Br)c1N=C1NCCN1
7.8	OCHEM	1	0	Brc1cccc(Br)c1[NH+]=C1NCCN1	Brc1cccc(Br)c1N=C1NCCN1	mol17914	Brc1cccc(Br)c1N=C1NCCN1
8.0	AttenGpKa training set	1	0	Brc1cccc(Br)c1[NH+]=C1NCCN1	Brc1cccc(Br)c1N=C1NCCN1	mol17914	Brc1cccc(Br)c1N=C1NCCN1
10.5	OCHEM	1	0	Cc1cccc(C)c1[NH+]=C1NCCN1	Cc1cccc(C)c1N=C1NCCN1	mol17911	Cc1cccc(C)c1N=C1NCCN1
10.53	OCHEM	1	0	Cc1cccc(C)c1[NH+]=C1NCCN1	Cc1cccc(C)c1N=C1NCCN1	mol17911	Cc1cccc(C)c1N=C1NCCN1
7.7	OCHEM	1	0	Clc1cc(Cl)c([NH+]=C2NCCN2)cc1Cl	Clc1cc(Cl)c(N=C2NCCN2)cc1Cl	mol17909	Clc1cc(Cl)c(N=C2NCCN2)cc1Cl
7.0	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[S@@+]([O-])c1nc[nH]n1)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[S@@+]([O-])c1nc[n-]n1)c1ccccc1,C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[S@@+]([O-])c1nc[nH]n1)c1ccccc1	mol21515	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)C[S+]([O-])c1nc[nH]n1)c1ccccc1
8.2	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1c[n-]nn1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CSc1c[nH]nn1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1,C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1	mol32104	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1
6.5	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(O)no1)c1ccccc1	C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(O)no1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)Cc1cc([O-])no1)c1ccccc1	mol21513	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(O)no1)c1ccccc1
4.3	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[n-]c1=S)c1ccccc1,C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1	mol21521	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1
3.4	OCHEM	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(O)(O)=[OH+])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=[OH+])CP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=[OH+])NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1	mol21520	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1
7.7	OCHEM	-1	-2	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)([O-])O)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)([O-])O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CP(=O)([O-])[O-])c1ccccc1	mol21520	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(=O)(O)O)c1ccccc1
3.7	OCHEM	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=[OH+])NC[C@@H](NC(=O)CC[P@](C)(=O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[P@@](C)(O)=[OH+])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[P@](C)(=O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=[OH+])CC[P@](C)(=O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[P@](C)(=O)O)c1ccccc1	mol21510	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(C)(=O)O)c1ccccc1
9.5	OCHEM	0	-1	CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	CO[N-]C(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CONC(=O)CCC(=O)N[C@H](C[N-]C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CONC(=O)CCC(=O)[N-][C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[n-]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)[N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	mol32105	CONC(=O)CCC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
5.4	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[n-]1)c1ccccc1	mol21522	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
3.8	OCHEM	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[P@@](C)(=O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=[OH+])NC[C@@H](NC(=O)C[P@@](C)(=O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[P@](C)(O)=[OH+])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=[OH+])C[P@@](C)(=O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[P@@](C)(=O)O)c1ccccc1	mol21511	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(C)(=O)O)c1ccccc1
3.4	OCHEM	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(O)(O)=[OH+])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=[OH+])CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=[OH+])NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1	mol21519	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
7.8	OCHEM	-1	-2	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)([O-])O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)([O-])[O-])c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)([O-])O)c1ccccc1	mol21519	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCP(=O)(O)O)c1ccccc1
6.5	OCHEM	1	0	CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=[OH+])[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@@](O)(=[OH+])CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@](=O)(O)CC(=[OH+])N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	mol21517	CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
5.6	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)[O-])c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1	mol21512	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1
9.5	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CCSc1nc[nH]n1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[n-]n1)c1ccccc1	mol32106	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCSc1nc[nH]n1)c1ccccc1
9.5	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CSc1ccccc1O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1[O-])c1ccccc1	mol32107	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1ccccc1O)c1ccccc1
5.2	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NC1N=NN=N1)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NC1N=NN=N1)c1ccccc1	mol21518	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NC1N=NN=N1)c1ccccc1
9.5	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[n-]n1)c1ccccc1,C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CSc1nc[nH]n1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1	mol32108	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1
7.9	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1	mol21516	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
9.5	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[N-]S(=O)(=O)c1ccccc1)c1ccccc1	mol32109	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1
9.5	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CCC(=O)NO)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)N[O-])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CCC(=O)NO)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)[N-]O)c1ccccc1	mol32110	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)NO)c1ccccc1
9.5	OCHEM	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H]([N-]C(=O)CCNC(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)([N-]C(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)[N-]C[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CC[N-]C(=O)C(F)(F)F)c1ccccc1	mol32111	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCNC(=O)C(F)(F)F)c1ccccc1
7.7	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[n-]c(=O)[nH]1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[n-]1)c1ccccc1,C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1	mol21514	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1
9.12	OCHEM	0	-1	Oc1ccccc1Oc1ccccc1	[O-]c1ccccc1Oc1ccccc1	mol32112	Oc1ccccc1Oc1ccccc1
9.15	OCHEM	0	-1	Cc1ccc(Oc2ccccc2)c(O)c1	Cc1ccc(Oc2ccccc2)c([O-])c1	mol32113	Cc1ccc(Oc2ccccc2)c(O)c1
8.13	OCHEM	0	-1	Oc1cc(Cl)ccc1Oc1ccccc1	[O-]c1cc(Cl)ccc1Oc1ccccc1	mol32114	Oc1cc(Cl)ccc1Oc1ccccc1
8.12	OCHEM	0	-1	Oc1cc(F)ccc1Oc1ccccc1	[O-]c1cc(F)ccc1Oc1ccccc1	mol32115	Oc1cc(F)ccc1Oc1ccccc1
7.8	OCHEM	0	-1	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	[O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	mol30885	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
8.4	OCHEM	0	-1	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	[O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	mol30885	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
8.05	OCHEM	0	-1	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	[O-]c1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	mol30885	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
7.1	OCHEM	1	0	COc1cc2cc([NH+](C)C)nc(N)c2cc1OC,COc1cc2cc(N(C)C)[nH+]c(N)c2cc1OC,COc1cc2cc(N(C)C)nc([NH3+])c2cc1OC	COc1cc2cc(N(C)C)nc(N)c2cc1OC	mol32116	COc1cc2cc(N(C)C)nc(N)c2cc1OC
8.1	OCHEM	1	0	COc1cc2nc(N(C)C)[nH+]c(N)c2cc1OC,COc1cc2[nH+]c(N(C)C)nc(N)c2cc1OC,COc1cc2nc([NH+](C)C)nc(N)c2cc1OC,COc1cc2nc(N(C)C)nc([NH3+])c2cc1OC	COc1cc2nc(N(C)C)nc(N)c2cc1OC	mol32117	COc1cc2nc(N(C)C)nc(N)c2cc1OC
9.3	OCHEM	1	0	COc1cc2[nH+]c(N(C)C)cc(N)c2cc1OC,COc1cc2nc([NH+](C)C)cc(N)c2cc1OC,COc1cc2nc(N(C)C)cc([NH3+])c2cc1OC	COc1cc2nc(N(C)C)cc(N)c2cc1OC	mol32118	COc1cc2nc(N(C)C)cc(N)c2cc1OC
8.5	OCHEM	0	-1	CC(C)(C)c1cc(/C=C/c2n[nH+]c(O)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc(O)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc([O-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2nnc(O)o2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/c2nnc([O-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2nnc(O)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc([O-])o2)cc(C(C)(C)C)c1[O-]	mol32119	CC(C)(C)c1cc(/C=C/c2nnc(O)o2)cc(C(C)(C)C)c1O
6.5	OCHEM	0	-1	CC(C)(C)c1cc(-c2n[nH]c(=[SH+])s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2[nH+][nH]c(=S)s2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(-c2n[n-]c(=S)s2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1[O-]	mol32120	CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1O
12.0	OCHEM	-1	-2	CC(C)(C)c1cc(-c2n[nH]c([NH-])n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[n-]c(N)n2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(-c2n[nH]c([NH-])n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[n-]c(N)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[n-]c([NH-])n2)cc(C(C)(C)C)c1O	mol32121	CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O
5.5	OCHEM	0	-1	CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2[nH+]nc(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH+]c(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc([S-])o2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(-c2[nH+]nc([S-])o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc([S-])o2)cc(C(C)(C)C)c1O	mol32122	CC(C)(C)c1cc(-c2nnc(S)o2)cc(C(C)(C)C)c1O
11.7	OCHEM	-1	-2	CC(C)(C)c1cc(/C=C/c2nnc([NH-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2nnc(N)o2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(/C=C/c2nnc([NH-])o2)cc(C(C)(C)C)c1[O-]	mol32123	CC(C)(C)c1cc(/C=C/c2nnc(N)o2)cc(C(C)(C)C)c1O
8.4	OCHEM	0	-1	CC(C)(C)c1cc(/C=C/c2nc(S)[nH][nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2nc([S-])[nH][nH+]2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[nH]c(S)n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[nH]c(S)[nH+]2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(/C=C/c2nc([S-])[nH][nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2n[nH]c(S)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2n[nH]c([S-])n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[n-]c(S)n2)cc(C(C)(C)C)c1O	mol32124	CC(C)(C)c1cc(/C=C/c2n[nH]c(S)n2)cc(C(C)(C)C)c1O
11.3	OCHEM	-1	-2	CC(C)(C)c1cc(-c2nnc([NH-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc(N)o2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(-c2nnc([NH-])o2)cc(C(C)(C)C)c1[O-]	mol32125	CC(C)(C)c1cc(-c2nnc(N)o2)cc(C(C)(C)C)c1O
10.0	OCHEM	0	-1	Cc1cc(/C=C/c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)o[nH+]1,Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1	Cc1cc(/C=C/c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)on1	mol32126	Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1
9.0	OCHEM	0	-1	CC(C)(C)c1cc(-c2[nH+]nc(O)s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc([O-])s2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH+]c(O)s2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(-c2[nH+]nc([O-])s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc([O-])s2)cc(C(C)(C)C)c1O	mol32127	CC(C)(C)c1cc(-c2nnc(O)s2)cc(C(C)(C)C)c1O
6.5	OCHEM	0	-1	CC(C)(C)c1cc(/C=C/c2[nH+]nc(S)s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2n[nH+]c(S)s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc([S-])s2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2nnc(S)s2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/c2[nH+]nc([S-])s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2nnc(S)s2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2nnc([S-])s2)cc(C(C)(C)C)c1O	mol32128	CC(C)(C)c1cc(/C=C/c2nnc(S)s2)cc(C(C)(C)C)c1O
5.4	OCHEM	0	-1	CC(C)(C)c1cc(/C=C/c2nnc(S)o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2[nH+]nc(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2n[nH+]c(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc([S-])o2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(/C=C/c2nnc(S)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2[nH+]nc([S-])o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2nnc([S-])o2)cc(C(C)(C)C)c1O	mol32129	CC(C)(C)c1cc(/C=C/c2nnc(S)o2)cc(C(C)(C)C)c1O
9.2	OCHEM	0	-1	CC(C)(C)c1cc(-c2[nH+]nc(S)n2N)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH+]c(S)n2N)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc([S-])n2[NH3+])cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc([S-])n2N)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc(S)n2[NH3+])cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc(S)n2N)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc([S-])n2[NH3+])cc(C(C)(C)C)c1O	CC(C)(C)c1cc(-c2nnc(S)n2N)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc(S)n2[NH-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc([S-])n2[NH3+])cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc([S-])n2N)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc([S-])n2N)cc(C(C)(C)C)c1O	mol32130	CC(C)(C)c1cc(-c2nnc(S)n2N)cc(C(C)(C)C)c1O
8.5	OCHEM	0	-1	CC(C)(C)c1cc(-c2nc([S-])[nH][nH+]2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH]c(S)[nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nc(S)[nH][nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH]c(S)n2)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(-c2n[n-]c(S)n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH]c([S-])n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nc([S-])[nH][nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH]c(S)n2)cc(C(C)(C)C)c1[O-]	mol32131	CC(C)(C)c1cc(-c2n[nH]c(S)n2)cc(C(C)(C)C)c1O
10.3	OCHEM	-1	-2	CC(C)(C)c1cc(/C=C/c2n[nH]c([O-])n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[n-]c(O)n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[nH]c(O)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2nc([O-])[nH][nH+]2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(/C=C/c2n[n-]c([O-])n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(/C=C/c2n[n-]c(O)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(/C=C/c2n[nH]c([O-])n2)cc(C(C)(C)C)c1[O-]	mol32132	CC(C)(C)c1cc(/C=C/c2n[nH]c(O)n2)cc(C(C)(C)C)c1O
10.7	OCHEM	0	-1	CSc1[nH+]nc(-c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)s1,CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1,CSc1n[nH+]c(-c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)s1	CSc1nnc(-c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)s1	mol32133	CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
10.2	OCHEM	0	-1	CC(C)(C)c1cc(-c2nc([O-])[nH][nH+]2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH]c(O)[nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH]c(O)n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nc(O)[nH][nH+]2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(-c2n[nH]c(O)n2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[n-]c(O)n2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nc([O-])[nH][nH+]2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2n[nH]c([O-])n2)cc(C(C)(C)C)c1O	mol32134	CC(C)(C)c1cc(-c2n[nH]c(O)n2)cc(C(C)(C)C)c1O
8.7	OCHEM	0	-1	CC(C)(C)c1cc(-c2[nH+]nc([O-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2n[nH+]c(O)o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2[nH+]nc(O)o2)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(-c2[nH+]nc([O-])o2)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(-c2nnc([O-])o2)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1[O-]	mol32135	CC(C)(C)c1cc(-c2nnc(O)o2)cc(C(C)(C)C)c1O
4.8	OCHEM	2	1	CC[NH+](CC)CCC[C@@H](C)Cc1cc[nH+]c2cc(Cl)ccc12	CC[NH+](CC)CCC[C@@H](C)Cc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@@H](C)Cc1cc[nH+]c2cc(Cl)ccc12	mol32136	CCN(CC)CCCC(C)Cc1ccnc2cc(Cl)ccc12
4.36	OCHEM	2	1	CC[NH+](CC)CCC[C@H](C)[NH2+]c1cccc2cc(Cl)ccc12	CC[NH+](CC)CCC[C@H](C)Nc1cccc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1cccc2cc(Cl)ccc12	mol32137	CCN(CC)CCCC(C)Nc1cccc2cc(Cl)ccc12
7.5	OCHEM	-1	-2	O=C(O)c1cc2ccc([O-])cc2oc1=O,O=C([O-])c1cc2ccc(O)cc2oc1=O	O=C([O-])c1cc2ccc([O-])cc2oc1=O	mol20712	O=C(O)c1cc2ccc(O)cc2oc1=O
7.03999996185303	QSARToolbox	-1	-2	O=C(O)c1cc2ccc([O-])cc2oc1=O,O=C([O-])c1cc2ccc(O)cc2oc1=O	O=C([O-])c1cc2ccc([O-])cc2oc1=O	mol20712	O=C(O)c1cc2ccc(O)cc2oc1=O
5.9	OCHEM	0	-1	Cc1cc(=O)oc2cc(O)cc(F)c12	Cc1cc(=O)oc2cc([O-])cc(F)c12	mol20714	Cc1cc(=O)oc2cc(O)cc(F)c12
6.4	OCHEM	0	-1	Cc1cc(=O)oc2cc(O)c(F)cc12	Cc1cc(=O)oc2cc([O-])c(F)cc12	mol20706	Cc1cc(=O)oc2cc(O)c(F)cc12
6.4	OCHEM	0	-1	Cc1cc(=O)oc2c(F)c(O)ccc12	Cc1cc(=O)oc2c(F)c([O-])ccc12	mol20709	Cc1cc(=O)oc2c(F)c(O)ccc12
3.8	OCHEM	0	-1	CCOC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O	CCOC(=O)c1cc2cc(F)c([O-])c(F)c2oc1=O	mol20710	CCOC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
3.7	OCHEM	0	-1	O=C(O)c1cc2cc(F)c(O)c(F)c2oc1=O	O=C(O)c1cc2cc(F)c([O-])c(F)c2oc1=O,O=C([O-])c1cc2cc(F)c(O)c(F)c2oc1=O	mol20717	O=C(O)c1cc2cc(F)c(O)c(F)c2oc1=O
4.7	OCHEM	0	-1	Cc1cc(=O)oc2c(F)c(O)c(F)cc12	Cc1cc(=O)oc2c(F)c([O-])c(F)cc12	mol20716	Cc1cc(=O)oc2c(F)c(O)c(F)cc12
5.7	OCHEM	0	-1	O=c1cc(C(F)(F)F)c2cc(F)c(O)cc2o1	O=c1cc(C(F)(F)F)c2cc(F)c([O-])cc2o1	mol20708	O=c1cc(C(F)(F)F)c2cc(F)c(O)cc2o1
4.0	OCHEM	0	-1	O=c1cc(C(F)(F)F)c2cc(F)c(O)c(F)c2o1	O=c1cc(C(F)(F)F)c2cc(F)c([O-])c(F)c2o1	mol20711	O=c1cc(C(F)(F)F)c2cc(F)c(O)c(F)c2o1
4.7	OCHEM	0	-1	Cc1c(CC(=O)O)c(=O)oc2c(F)c(O)c(F)cc12	Cc1c(CC(=O)O)c(=O)oc2c(F)c([O-])c(F)cc12,Cc1c(CC(=O)[O-])c(=O)oc2c(F)c(O)c(F)cc12	mol20707	Cc1c(CC(=O)O)c(=O)oc2c(F)c(O)c(F)cc12
4.2	OCHEM	0	-1	Cc1cc(=O)oc2c(F)c(O)c(F)c(F)c12	Cc1cc(=O)oc2c(F)c([O-])c(F)c(F)c12	mol20715	Cc1cc(=O)oc2c(F)c(O)c(F)c(F)c12
7.3	OCHEM	0	-1	O=c1cc(C(F)(F)F)c2ccc(O)cc2o1	O=c1cc(C(F)(F)F)c2ccc([O-])cc2o1	mol20713	O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
6.5	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O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5.5	OCHEM	-2	-3	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21	CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc([NH3+])n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c(O)cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)[nH+]4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c(O)c([O-])cc21,CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)[C@@H]3SC2)c(=O)c2c(C#N)c([O-])c([O-])cc21	mol32142	CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c(=O)c2c(C#N)c(O)c(O)cc21
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6.9	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)[nH+]1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc([NH3+])n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH3+])[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH3+])n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)[nH+]1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH3+])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c(O)c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc([NH-])n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc([O-])c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1,CCO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3cc(O)c(O)c(Br)c3)CS[C@@H]12)c1csc(N)n1	mol32144	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1
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-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH-])n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc([O-])c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH-])n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)/C(=N\OC(C)(C)C(=O)O)c3csc([NH-])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH-])n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1,CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc([NH-])n3)[C@H]2SC1)C(=O)c1cc([O-])c(O)c(Cl)c1	mol32146	CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(Cl)c1
8.5	OCHEM	-2	-3	CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]C(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]C(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol32147	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O
4.0	OCHEM	2	1	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3nc[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3nc[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3nc[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	mol17321	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
8.0	OCHEM	1	0	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1,CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3nc[nH+]c(N)c3C#N)cc3scc(C)n3c2=O)c1,CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1	mol17321	CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1
5.7	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	mol17323	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
8.5	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	mol17323	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
9.6	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12	mol17314	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
4.7	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH2+]CC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCC[NH+]4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH2+]CCN4CCOCC4)c3)c(=O)n12	mol17314	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
7.0	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12	mol17320	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
9.0	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5cccc[nH+]5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12	mol17320	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)Cc5ccccn5)CC4)c3)c(=O)n12
9.7	OCHEM	1	0	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12	mol17319	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
6.8	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12	mol17319	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
7.3	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	mol17318	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
6.0	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12	mol17318	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
8.9	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	mol17324	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
6.3	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+]4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12	mol17324	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN4C[C@@H](C)O[C@@H](C)C4)c3)c(=O)n12
9.5	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12	mol17315	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
6.5	OCHEM	2	1	Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)C)CC4)c3)c(=O)n12	mol17315	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
7.0	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12	mol17325	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
9.1	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCC[NH+](C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12	mol17325	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
8.8	OCHEM	1	0	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12	mol17322	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
7.5	OCHEM	2	1	Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCC[NH+](C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+](C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12	mol17322	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
8.4	OCHEM	1	0	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12	mol17317	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
5.4	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CC[NH+](CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CC[NH+]5CCOCC5)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12	mol17317	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
9.8	OCHEM	1	0	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12	mol17316	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
8.0	OCHEM	2	1	Cc1csc2cc([C@H](C)Nc3nc[nH+]c([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]c[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12	Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3nc[nH+]c(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3[nH+]cnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc([NH3+])c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12,Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(C[NH+](C)CC(C)C)CC4)c3)c(=O)n12	mol17316	Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(CN(C)CC(C)C)CC4)c3)c(=O)n12
7.7	OCHEM	1	0	C/C=C/COc1[nH+]oc2c1CNCC2,C/C=C/COc1noc2c1C[NH2+]CC2	C/C=C/COc1noc2c1CNCC2	mol20593	C/C=C/COc1noc2c1CNCC2
7.69999980926514	QSARToolbox	1	0	C/C=C/COc1[nH+]oc2c1CNCC2,C/C=C/COc1noc2c1C[NH2+]CC2	C/C=C/COc1noc2c1CNCC2	mol20593	C/C=C/COc1noc2c1CNCC2
7.5	OCHEM	1	0	CC(C)Oc1[nH+]oc2c1CNCC2,CC(C)Oc1noc2c1C[NH2+]CC2	CC(C)Oc1noc2c1CNCC2	mol20587	CC(C)Oc1noc2c1CNCC2
4.3	OCHEM	1	0	Oc1noc2c1C[NH2+]CC2,Oc1[nH+]oc2c1CNCC2	[O-]c1noc2c1C[NH2+]CC2,Oc1noc2c1CNCC2	mol17045	Oc1noc2c1CNCC2
9.1	Baltruschat ChEMBL	0	-1	[O-]c1noc2c1C[NH2+]CC2,Oc1noc2c1CNCC2	[O-]c1noc2c1CNCC2	mol17045	Oc1noc2c1CNCC2
4.30000019073486	QSARToolbox	1	0	Oc1noc2c1C[NH2+]CC2,Oc1[nH+]oc2c1CNCC2	[O-]c1noc2c1C[NH2+]CC2,Oc1noc2c1CNCC2	mol17045	Oc1noc2c1CNCC2
7.5	OCHEM	1	0	C=CCOc1[nH+]oc2c1CNCC2,C=CCOc1noc2c1C[NH2+]CC2	C=CCOc1noc2c1CNCC2	mol20586	C=CCOc1noc2c1CNCC2
7.7	OCHEM	1	0	CC(C)COc1noc2c1C[NH2+]CC2,CC(C)COc1[nH+]oc2c1CNCC2	CC(C)COc1noc2c1CNCC2	mol20592	CC(C)COc1noc2c1CNCC2
7.69999980926514	QSARToolbox	1	0	CC(C)COc1noc2c1C[NH2+]CC2,CC(C)COc1[nH+]oc2c1CNCC2	CC(C)COc1noc2c1CNCC2	mol20592	CC(C)COc1noc2c1CNCC2
6.6	OCHEM	1	0	COc1noc2c1C[NH+](C)CC2,COc1[nH+]oc2c1CN(C)CC2	COc1noc2c1CN(C)CC2	mol20584	COc1noc2c1CN(C)CC2
6.59999990463257	QSARToolbox	1	0	COc1noc2c1C[NH+](C)CC2,COc1[nH+]oc2c1CN(C)CC2	COc1noc2c1CN(C)CC2	mol20584	COc1noc2c1CN(C)CC2
6.6	OCHEM	1	0	CCOc1noc2c1C[NH+](C)CC2,CCOc1[nH+]oc2c1CN(C)CC2	CCOc1noc2c1CN(C)CC2	mol20594	CCOc1noc2c1CN(C)CC2
6.59999990463257	QSARToolbox	1	0	CCOc1noc2c1C[NH+](C)CC2,CCOc1[nH+]oc2c1CN(C)CC2	CCOc1noc2c1CN(C)CC2	mol20594	CCOc1noc2c1CN(C)CC2
7.6	OCHEM	1	0	C#CCOc1[nH+]oc2c1CNCC2,C#CCOc1noc2c1C[NH2+]CC2	C#CCOc1noc2c1CNCC2	mol20588	C#CCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	C#CCOc1[nH+]oc2c1CNCC2,C#CCOc1noc2c1C[NH2+]CC2	C#CCOc1noc2c1CNCC2	mol20588	C#CCOc1noc2c1CNCC2
7.0	OCHEM	1	0	CC[NH+]1CCc2onc(OC)c2C1,CCN1CCc2o[nH+]c(OC)c2C1	CCN1CCc2onc(OC)c2C1	mol20585	CCN1CCc2onc(OC)c2C1
7.6	OCHEM	1	0	CCOc1noc2c1C[NH2+]CC2,CCOc1[nH+]oc2c1CNCC2	CCOc1noc2c1CNCC2	mol17044	CCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	CCOc1noc2c1C[NH2+]CC2,CCOc1[nH+]oc2c1CNCC2	CCOc1noc2c1CNCC2	mol17044	CCOc1noc2c1CNCC2
7.6	OCHEM	1	0	CC#CCOc1[nH+]oc2c1CNCC2,CC#CCOc1noc2c1C[NH2+]CC2	CC#CCOc1noc2c1CNCC2	mol20596	CC#CCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	CC#CCOc1[nH+]oc2c1CNCC2,CC#CCOc1noc2c1C[NH2+]CC2	CC#CCOc1noc2c1CNCC2	mol20596	CC#CCOc1noc2c1CNCC2
7.6	OCHEM	1	0	C=C(Br)COc1noc2c1C[NH2+]CC2,C=C(Br)COc1[nH+]oc2c1CNCC2	C=C(Br)COc1noc2c1CNCC2	mol20595	C=C(Br)COc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	C=C(Br)COc1noc2c1C[NH2+]CC2,C=C(Br)COc1[nH+]oc2c1CNCC2	C=C(Br)COc1noc2c1CNCC2	mol20595	C=C(Br)COc1noc2c1CNCC2
7.6	OCHEM	1	0	CCCOc1[nH+]oc2c1CNCC2,CCCOc1noc2c1C[NH2+]CC2	CCCOc1noc2c1CNCC2	mol20591	CCCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	CCCOc1[nH+]oc2c1CNCC2,CCCOc1noc2c1C[NH2+]CC2	CCCOc1noc2c1CNCC2	mol20591	CCCOc1noc2c1CNCC2
7.5	OCHEM	1	0	c1ccc(COc2noc3c2C[NH2+]CC3)cc1,c1ccc(COc2[nH+]oc3c2CNCC3)cc1	c1ccc(COc2noc3c2CNCC3)cc1	mol20597	c1ccc(COc2noc3c2CNCC3)cc1
7.6	OCHEM	1	0	CCCCOc1noc2c1C[NH2+]CC2,CCCCOc1[nH+]oc2c1CNCC2	CCCCOc1noc2c1CNCC2	mol20590	CCCCOc1noc2c1CNCC2
7.59999990463257	QSARToolbox	1	0	CCCCOc1noc2c1C[NH2+]CC2,CCCCOc1[nH+]oc2c1CNCC2	CCCCOc1noc2c1CNCC2	mol20590	CCCCOc1noc2c1CNCC2
7.5	OCHEM	1	0	COc1noc2c1C[NH2+]CC2,COc1[nH+]oc2c1CNCC2	COc1noc2c1CNCC2	mol17046	COc1noc2c1CNCC2
7.7	Baltruschat ChEMBL	1	0	COc1noc2c1C[NH2+]CC2,COc1[nH+]oc2c1CNCC2	COc1noc2c1CNCC2	mol17046	COc1noc2c1CNCC2
6.0	OCHEM	1	0	COc1noc2c1C[NH+](Cc1ccccc1)CC2,COc1[nH+]oc2c1CN(Cc1ccccc1)CC2	COc1noc2c1CN(Cc1ccccc1)CC2	mol20589	COc1noc2c1CN(Cc1ccccc1)CC2
6.09999990463257	QSARToolbox	1	0	COc1noc2c1C[NH+](Cc1ccccc1)CC2,COc1[nH+]oc2c1CN(Cc1ccccc1)CC2	COc1noc2c1CN(Cc1ccccc1)CC2	mol20589	COc1noc2c1CN(Cc1ccccc1)CC2
7.81	OCHEM	0	-1	NS(=O)(=O)c1nc2ccc(O)cc2s1,NS(=O)(=O)c1[nH+]c2ccc([O-])cc2s1,[NH3+]S(=O)(=O)c1nc2ccc([O-])cc2s1	[NH-]S(=O)(=O)c1nc2ccc(O)cc2s1,NS(=O)(=O)c1nc2ccc([O-])cc2s1	mol32148	NS(=O)(=O)c1nc2ccc(O)cc2s1
9.26	OCHEM	-1	-2	[NH-]S(=O)(=O)c1nc2ccc(O)cc2s1,NS(=O)(=O)c1nc2ccc([O-])cc2s1	[NH-]S(=O)(=O)c1nc2ccc([O-])cc2s1	mol32148	NS(=O)(=O)c1nc2ccc(O)cc2s1
9.1	OCHEM	0	-1	CCOc1ccc2nc(S(=O)(=O)NC)sc2c1	CCOc1ccc2nc(S(=O)(=O)[N-]C)sc2c1	mol32149	CCOc1ccc2nc(S(=O)(=O)NC)sc2c1
8.1	OCHEM	0	-1	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	CCOc1ccc2nc(S([NH-])(=O)=O)sc2c1	mol2815	CCOc1ccc2nc(S(N)(=O)=O)sc2c1
8.356	Novartis	0	-1	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	CCOc1ccc2nc(S([NH-])(=O)=O)sc2c1	mol2815	CCOc1ccc2nc(S(N)(=O)=O)sc2c1
7.72	OCHEM	0	-1	NS(=O)(=O)c1nc2ccc(Cl)cc2s1	[NH-]S(=O)(=O)c1nc2ccc(Cl)cc2s1	mol32150	NS(=O)(=O)c1nc2ccc(Cl)cc2s1
2.95	OCHEM	0	-1	CCOc1ccc2nc(S(=O)(=O)NC(C)=O)sc2c1	CCOc1ccc2nc(S(=O)(=O)[N-]C(C)=O)sc2c1	mol32151	CCOc1ccc2nc(S(=O)(=O)NC(C)=O)sc2c1
3.88	OCHEM	1	0	CNc1ncnc2c1[nH+]cn2Cc1ccccc1F,CNc1[nH+]cnc2c1ncn2Cc1ccccc1F,C[NH2+]c1ncnc2c1ncn2Cc1ccccc1F,CNc1nc[nH+]c2c1ncn2Cc1ccccc1F	CNc1ncnc2c1ncn2Cc1ccccc1F	mol18212	CNc1ncnc2c1ncn2Cc1ccccc1F
5.56	OCHEM	1	0	CNc1[nH+]cnc2c1ccn2Cc1ccccc1F,C[NH2+]c1ncnc2c1ccn2Cc1ccccc1F,CNc1nc[nH+]c2c1ccn2Cc1ccccc1F	CNc1ncnc2c1ccn2Cc1ccccc1F	mol18210	CNc1ncnc2c1ccn2Cc1ccccc1F
4.4	OCHEM	1	0	CNc1nc[nH+]c2c1cnn2Cc1ccccc1F,CNc1ncnc2c1c[nH+]n2Cc1ccccc1F,C[NH2+]c1ncnc2c1cnn2Cc1ccccc1F,CNc1[nH+]cnc2c1cnn2Cc1ccccc1F	CNc1ncnc2c1cnn2Cc1ccccc1F	mol18209	CNc1ncnc2c1cnn2Cc1ccccc1F
2.49	OCHEM	1	0	CNc1ncnc2c1[nH+]nn2Cc1ccccc1F,C[NH2+]c1ncnc2c1nnn2Cc1ccccc1F,CNc1[nH+]cnc2c1nnn2Cc1ccccc1F,CNc1ncnc2c1n[nH+]n2Cc1ccccc1F,CNc1nc[nH+]c2c1nnn2Cc1ccccc1F	CNc1ncnc2c1nnn2Cc1ccccc1F	mol18211	CNc1ncnc2c1nnn2Cc1ccccc1F
8.01	OCHEM	1	0	Fc1cccc(Cl)c1[NH+]=C1NCCN1	Fc1cccc(Cl)c1N=C1NCCN1	mol20655	Fc1cccc(Cl)c1N=C1NCCN1
9.03	OCHEM	1	0	Cc1cc(Cl)cc(Cl)c1[NH+]=C1NCCN1	Cc1cc(Cl)cc(Cl)c1N=C1NCCN1	mol20664	Cc1cc(Cl)cc(Cl)c1N=C1NCCN1
8.29	OCHEM	1	0	Cc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20665	Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
8.57	OCHEM	1	0	COc1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20649	COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
5.36	OCHEM	1	0	c1ccn(-c2[nH]cc[nH+]2)c1	c1ccn(-c2ncc[nH]2)c1	mol20650	c1ccn(-c2ncc[nH]2)c1
9.15	OCHEM	1	0	Clc1ccccc1[NH+]=C1NCCN1	Clc1ccccc1N=C1NCCN1	mol20658	Clc1ccccc1N=C1NCCN1
8.55	OCHEM	1	0	Clc1cccc([NH+]=C2NCCN2)c1Cl	Clc1cccc(N=C2NCCN2)c1Cl	mol20651	Clc1cccc(N=C2NCCN2)c1Cl
7.46	OCHEM	1	0	Brc1cc(Br)c([NH+]=C2NCCN2)c(Br)c1	Brc1cc(Br)c(N=C2NCCN2)c(Br)c1	mol20653	Brc1cc(Br)c(N=C2NCCN2)c(Br)c1
7.93	OCHEM	1	0	Clc1cccc(Br)c1[NH+]=C1NCCN1	Clc1cccc(Br)c1N=C1NCCN1	mol20654	Clc1cccc(Br)c1N=C1NCCN1
10.78	OCHEM	1	0	Cc1cc(C)c([NH+]=C2NCCN2)c(C)c1	Cc1cc(C)c(N=C2NCCN2)c(C)c1	mol20657	Cc1cc(C)c(N=C2NCCN2)c(C)c1
10.25	OCHEM	1	0	Cc1cc(Cl)cc(C)c1[NH+]=C1NCCN1	Cc1cc(Cl)cc(C)c1N=C1NCCN1	mol20660	Cc1cc(Cl)cc(C)c1N=C1NCCN1
9.59	OCHEM	1	0	Cc1cc(C)c([NH+]=C2NCCN2)c(Cl)c1	Cc1cc(C)c(N=C2NCCN2)c(Cl)c1	mol20662	Cc1cc(C)c(N=C2NCCN2)c(Cl)c1
6.86	OCHEM	1	0	O=[N+]([O-])c1cc(Cl)c([NH+]=C2NCCN2)c(Cl)c1	O=[N+]([O-])c1cc(Cl)c(N=C2NCCN2)c(Cl)c1	mol20652	O=[N+]([O-])c1cc(Cl)c(N=C2NCCN2)c(Cl)c1
10.23	OCHEM	1	0	Cc1ccccc1[NH+]=C1NCCN1	Cc1ccccc1N=C1NCCN1	mol20661	Cc1ccccc1N=C1NCCN1
10.21	OCHEM	1	0	Cc1cc(Br)cc(C)c1[NH+]=C1NCCN1	Cc1cc(Br)cc(C)c1N=C1NCCN1	mol20659	Cc1cc(Br)cc(C)c1N=C1NCCN1
7.72	OCHEM	1	0	Clc1cc(Br)cc(Cl)c1[NH+]=C1NCCN1	Clc1cc(Br)cc(Cl)c1N=C1NCCN1	mol20663	Clc1cc(Br)cc(Cl)c1N=C1NCCN1
10.9	OCHEM	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])cc2)cc(OS(=O)(=O)c2ccccc2)c1	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1	mol32152	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
10.8999996185303	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])cc2)cc(OS(=O)(=O)c2ccccc2)c1	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1	mol32152	CCc1cc(OCCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2)c1
6.2	OCHEM	1	0	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c(O)c2)c1	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1,COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)c1	mol32153	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1
6.19999980926514	QSARToolbox	1	0	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c(O)c2)c1	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1,COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)c1	mol32153	COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)c(O)c2)c1
8.6	OCHEM	1	0	Cc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1,Cc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	mol32154	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
8.60000038146973	QSARToolbox	1	0	Cc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1,Cc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1	mol32154	Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
9.3	OCHEM	1	0	CCc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	mol32155	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1
9.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1	mol32155	CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1
6.3	OCHEM	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	CCc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1,CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	mol32156	CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1
6.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	CCc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1,CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1	mol32156	CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1
10.5	OCHEM	1	0	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])cc2)c1	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1	mol32157	COc1c(Cl)cc(Cl)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(=N)N)cc2)c1
6.3	OCHEM	1	0	Cc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	Cc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cccc(C)c2)c1,Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	mol32158	Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1
6.30000019073486	QSARToolbox	1	0	Cc1cc(OCCc2ccc(C(N)=[NH2+])c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	Cc1cc(OCCc2ccc(C(N)=[NH2+])c([O-])c2)cc(OS(=O)(=O)c2cccc(C)c2)c1,Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1	mol32158	Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1
8.3	OCHEM	1	0	CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1,CCc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	mol32159	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
8.30000019073486	QSARToolbox	1	0	CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1,CCc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	mol32159	CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
8.3	OCHEM	1	0	[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O,[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1[O-]	mol32160	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O
8.30000019073486	QSARToolbox	1	0	[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O,[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1[O-]	mol32160	NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O
9.0	OCHEM	1	0	Cc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	Cc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1	mol32161	Cc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
9.4	OCHEM	1	0	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(C[NH3+])cc3)c2)c1	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1	mol32162	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1
9.39999961853027	QSARToolbox	1	0	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(C[NH3+])cc3)c2)c1	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1	mol32162	Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1
9.37	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	mol412	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
9.3	OCHEM	1	0	CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC	mol412	CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
4.2	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1	mol283	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1
9.61	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21,CN1CCCC[C@@H]1CC[NH+]1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
9.5	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21,CN1CCCC[C@@H]1CC[NH+]1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
7.79	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21,CN1CCCC[C@@H]1CC[NH+]1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
10.0	OCHEM	0	-1	COc1ccc2nc(NC(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	COc1ccc2nc([N-]C(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	mol425	COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1
3.9	OCHEM	2	1	COc1ccc2[nH+]c(NC(=O)C[NH+]3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	COc1ccc2[nH+]c(NC(=O)CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1,COc1ccc2nc(NC(=O)C[NH+]3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)sc2c1	mol425	COc1ccc2nc(NC(=O)CN3CC4CC(C3)c3cccc(=O)n3C4)sc2c1
8.11	OCHEM	0	-1	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	mol18320	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
5.9	OCHEM	1	0	N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	mol18320	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
4.45	Baltruschat ChEMBL	1	0	N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	mol18320	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
4.6	OCHEM	1	0	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)[NH+]2CCC[C@@H]32)cc1	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1	mol279	COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1
9.5	OCHEM	1	0	C[NH+](C)CCCCC#N	CN(C)CCCCC#N	mol218	CN(C)CCCCC#N
5.5	OCHEM	1	0	C[NH+]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.8	OCHEM	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.2	OCHEM	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
5.6	OCHEM	1	0	C[NH+]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
7.91	OCHEM	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.0	QSARToolbox	0	-1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
6.42	AttenGpKa training set	1	0	C[NH+]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.7	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
8.71	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
8.54	OCHEM	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
3.48	OCHEM	2	1	Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
3.38	Baltruschat ChEMBL	2	1	Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=[NH+]c1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
11.16	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1)C(N1CCNCC1)=[NH+]c1ccccc1O2,Clc1ccc2c(c1)C(N1CC[NH2+]CC1)=Nc1ccccc1O2	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	mol385	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
9.06	OCHEM	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
9.2	Baltruschat ChEMBL	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
9.08	AttenGpKa training set	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
4.1	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol285	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
4.12	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol285	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
7.1	OCHEM	1	0	CC1CCN(CC(=O)Nc2[nH+]cc(Cc3cccc4ccccc34)s2)CC1,CC1CC[NH+](CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1	mol405	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1
10.6	OCHEM	0	-1	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1	CC1CCN(CC(=O)[N-]c2ncc(Cc3cccc4ccccc34)s2)CC1	mol405	CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1
9.3	OCHEM	1	0	F[C@@H]1CCC[NH2+]C1	F[C@@H]1CCCNC1	mol202	FC1CCCNC1
2.5	OCHEM	1	0	Cc1[nH+]c(NC(=O)CCCC(=O)O)sc1C	Cc1nc(NC(=O)CCCC(=O)O)sc1C,Cc1[nH+]c(NC(=O)CCCC(=O)[O-])sc1C	mol349	Cc1nc(NC(=O)CCCC(=O)O)sc1C
6.1	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	mol322	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1
10.96	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	mol322	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1
6.08	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1	mol322	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1
9.4	OCHEM	1	0	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2[nH+]ccs2)c1C1CCNCC1,Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CC[NH2+]CC1,Cc1c(Cl)cccc1-n1[nH+]cc(C(=O)Nc2nccs2)c1C1CCNCC1	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1	mol394	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1
10.4	OCHEM	0	-1	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1	Cc1c(Cl)cccc1-n1ncc(C(=O)[N-]c2nccs2)c1C1CCNCC1	mol394	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1
9.9	AvLiLuMoVe	0	-1	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1	Cc1c(Cl)cccc1-n1ncc(C(=O)[N-]c2nccs2)c1C1CCNCC1	mol394	Cc1c(Cl)cccc1-n1ncc(C(=O)Nc2nccs2)c1C1CCNCC1
9.2	OCHEM	1	0	[NH3+]CCCS(=O)(=O)c1ccccc1	NCCCS(=O)(=O)c1ccccc1	mol251	NCCCS(=O)(=O)c1ccccc1
8.0	OCHEM	1	0	C[NH2+][C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol421	CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
10.5	OCHEM	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C
9.5	OCHEM	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C
10.0	AvLiLuMoVe	0	-1	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C	Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C	mol401	Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C
9.6	OCHEM	0	-1	CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	C[N-]/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C/[N+](=O)[O-])[N-]CCSCc1ccc(CN(C)C)o1	mol418	CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
8.47	OCHEM	1	0	CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1,C[NH2+]/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,CN/C(=C/[N+](=O)[O-])[NH2+]CCSCc1ccc(CN(C)C)o1	CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	mol418	CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
9.3	OCHEM	1	0	C[NH+](C)CCCNC(=O)c1ccccc1	CN(C)CCCNC(=O)c1ccccc1	mol253	CN(C)CCCNC(=O)c1ccccc1
4.09	OCHEM	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	mol35	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
3.9	OCHEM	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	mol35	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
3.968	OCHEM	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	mol35	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
4.0	AttenGpKa training set	0	-1	O=C([O-])c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1	mol35	O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
7.48	OCHEM	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
7.69	Baltruschat ChEMBL	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
9.2	Baltruschat ChEMBL	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
6.516666667	AttenGpKa training set	1	0	C#CC[NH+](C)[C@H](C)Cc1ccccc1	C#CCN(C)[C@H](C)Cc1ccccc1	mol53	C#CCN(C)[C@H](C)Cc1ccccc1
7.4	OCHEM	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccc(Cl)cc12,[NH3+]c1cc(-c2ccccc2)nc2ccc(Cl)cc12	Nc1cc(-c2ccccc2)nc2ccc(Cl)cc12	mol376	Nc1cc(-c2ccccc2)nc2ccc(Cl)cc12
3.7	OCHEM	2	1	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol325	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
3.73	AttenGpKa training set	2	1	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol325	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
10.06	AttenGpKa training set	1	0	NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol325	N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
4.2	OCHEM	2	1	CO[C@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol318	CO[C@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
7.3	OCHEM	1	0	O[C@H](C[NH2+]Cc1ccccc1)C(F)(F)F	O[C@H](CNCc1ccccc1)C(F)(F)F	mol257	OC(CNCc1ccccc1)C(F)(F)F
3.6	OCHEM	1	0	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol309	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
3.58	AttenGpKa training set	1	0	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol309	N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
7.435	OCHEM	0	-1	C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C([NH-])=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol32163	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
10.5	OCHEM	0	-1	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1	O=C(CN1CCCCC1)[N-]c1ncc(Cc2cccc3ccccc23)s1	mol384	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1
7.2	OCHEM	1	0	O=C(CN1CCCCC1)Nc1[nH+]cc(Cc2cccc3ccccc23)s1,O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1	mol384	O=C(CN1CCCCC1)Nc1ncc(Cc2cccc3ccccc23)s1
6.0	OCHEM	1	0	COc1c([NH+]2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.4	OCHEM	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
8.74	OCHEM	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
5.97	Baltruschat ChEMBL	1	0	COc1c([NH+]2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.82	Baltruschat ChEMBL	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
2.32	OCHEM	0	-1	O=C([O-])c1[nH+]c(Cl)ccc1Cl,O=C(O)c1nc(Cl)ccc1Cl	O=C([O-])c1nc(Cl)ccc1Cl	mol6	O=C(O)c1nc(Cl)ccc1Cl
2.3199999332428	QSARToolbox	0	-1	O=C([O-])c1[nH+]c(Cl)ccc1Cl,O=C(O)c1nc(Cl)ccc1Cl	O=C([O-])c1nc(Cl)ccc1Cl	mol6	O=C(O)c1nc(Cl)ccc1Cl
4.2	OCHEM	2	1	NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol323	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
10.36	AttenGpKa training set	1	0	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol323	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
4.21	AttenGpKa training set	2	1	NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol323	N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
3.2	OCHEM	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol32164	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
7.18	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol32164	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
2.98000001907349	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol32164	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
7.2	OCHEM	1	0	COc1ccc2[nH+]c(NC(=O)CN3CCC(C)CC3)sc2c1,COc1ccc2nc(NC(=O)C[NH+]3CCC(C)CC3)sc2c1	COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1	mol404	COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1
10.0	OCHEM	0	-1	COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1	COc1ccc2nc([N-]C(=O)CN3CCC(C)CC3)sc2c1	mol404	COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1
3.6	OCHEM	1	0	CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol3043	CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
3.8	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1	mol281	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](O)CN32)cc1
7.55	OCHEM	1	0	CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([NH+](C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol32165	CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
2.0	OCHEM	2	1	[NH+]#CC1=CC[C@@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3[NH+]2CCC3(F)F)C=C1,N#CC1=CC[C@@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3[NH+]2CCC3(F)F)C=C1,[NH+]#CC1=CC[C@@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3N2CCC3(F)F)C=C1	N#CC1=CC[C@@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@H]3[NH+]2CCC3(F)F)C=C1	mol312	N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3N2CCC3(F)F)C=C1
9.0	OCHEM	1	0	[NH3+]CCSc1ccccc1	NCCSc1ccccc1	mol233	NCCSc1ccccc1
2.0	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1	mol326	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1
4.0	OCHEM	1	0	N#C[C@H]1C[C@H](F)C[NH2+]1	N#C[C@H]1C[C@H](F)CN1	mol211	N#CC1CC(F)CN1
3.7	OCHEM	2	1	CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol317	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
4.2	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CC[C@H](O)[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CC[C@H](O)[C@@H]21	mol335	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CC[C@H](O)[C@@H]21
4.2	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1C[C@H](O)C[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1C[C@H](O)C[C@@H]21	mol334	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1C[C@H](O)C[C@@H]21
5.9	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21	mol274	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21
5.87	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21	mol274	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC[C@H]21
6.8	OCHEM	1	0	O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc([O-])cc1,O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1	mol272	O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1
9.48	OCHEM	1	0	CCCOC(=O)NCCC[NH+](C)C	CCCOC(=O)NCCCN(C)C	mol94	CCCOC(=O)NCCCN(C)C
9.47999954223633	QSARToolbox	1	0	CCCOC(=O)NCCC[NH+](C)C	CCCOC(=O)NCCCN(C)C	mol94	CCCOC(=O)NCCCN(C)C
9.29	AttenGpKa training set	1	0	CCCOC(=O)NCCC[NH+](C)C	CCCOC(=O)NCCCN(C)C	mol94	CCCOC(=O)NCCCN(C)C
7.163	OCHEM	1	0	Cc1ccc(C)c([NH+]2CCN([C@H]3CCC[C@@H](C)C3)CC2)c1,Cc1ccc(C)c(N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)c1	Cc1ccc(C)c(N2CCN([C@H]3CCC[C@@H](C)C3)CC2)c1	mol397	Cc1ccc(C)c(N2CCN(C3CCCC(C)C3)CC2)c1
7.16	AvLiLuMoVe	1	0	Cc1ccc(C)c([NH+]2CCN([C@H]3CCC[C@@H](C)C3)CC2)c1,Cc1ccc(C)c(N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)c1	Cc1ccc(C)c(N2CCN([C@H]3CCC[C@@H](C)C3)CC2)c1	mol397	Cc1ccc(C)c(N2CCN(C3CCCC(C)C3)CC2)c1
9.0	OCHEM	1	0	CCN(CC)CCOC(=O)c1ccc([NH3+])cc1Cl,CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	mol411	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl
10.06	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol1834	CN1[C@@H]2CC[C@H]1CC(O)C2
10.33	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol1834	CN1[C@@H]2CC[C@H]1CC(O)C2
10.195	AvLiLuMoVe	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol1834	CN1[C@@H]2CC[C@H]1CC(O)C2
3.38	OCHEM	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	mol32167	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
10.5	OCHEM	0	-1	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	CC1CCN(CC(=O)[N-]c2nc(-c3ccccc3)cs2)CC1	mol403	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
7.3	OCHEM	1	0	CC1CCN(CC(=O)Nc2[nH+]c(-c3ccccc3)cs2)CC1,CC1CC[NH+](CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	mol403	CC1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
9.3	OCHEM	1	0	C[NH+](C)CCCCS(=O)(=O)c1ccccc1	CN(C)CCCCS(=O)(=O)c1ccccc1	mol265	CN(C)CCCCS(=O)(=O)c1ccccc1
8.5	OCHEM	1	0	C[NH+](C)CCNC(=O)c1ccccc1	CN(C)CCNC(=O)c1ccccc1	mol245	CN(C)CCNC(=O)c1ccccc1
6.3	OCHEM	1	0	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.14	OCHEM	0	-1	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.3	OCHEM	0	-1	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
6.2	OCHEM	1	0	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
6.31	Hunt	1	0	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.51	Hunt	0	-1	COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol343	COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
2.66	OCHEM	2	1	""	""	mol32168	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
4.9	OCHEM	2	1	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol342	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
4.88	AttenGpKa training set	2	1	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol342	CO[C@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
9.8	OCHEM	1	0	C[NH+](C)CCCCSc1ccccc1	CN(C)CCCCSc1ccccc1	mol255	CN(C)CCCCSc1ccccc1
8.21	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6[O-])c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H]([O-])C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H]([O-])[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C-](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H]([O-])[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	mol32169	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)C6O)c4O[C@H]2[C@@H](O)C=CC3[C@H]1C5
2.87	OCHEM	1	0	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H]([OH2+])C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H]([OH2+])[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H]([OH2+])[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(O)=[OH+])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6[OH2+])c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	mol32169	CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)C6O)c4O[C@H]2[C@@H](O)C=CC3[C@H]1C5
9.61	OCHEM	1	0	C[NH+](C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C	CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C	mol32170	CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C
9.0	OCHEM	1	0	NCC[NH2+]S(=O)(=O)c1ccccc1,[NH3+]CCNS(=O)(=O)c1ccccc1	NCCNS(=O)(=O)c1ccccc1	mol252	NCCNS(=O)(=O)c1ccccc1
5.4	OCHEM	1	0	CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1C(F)(F)F	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F	mol270	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(F)(F)F
9.3	OCHEM	1	0	C[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1	C[C@@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1	mol389	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
9.04	OCHEM	1	0	C[C@@H]([NH2+]CCC(c1ccccc1)c1ccccc1)c1ccccc1	C[C@@H](NCCC(c1ccccc1)c1ccccc1)c1ccccc1	mol389	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
9.92	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
9.92000007629395	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
9.26000022888184	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
9.3	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol117	CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
7.73	OCHEM	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol32171	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.372	OCHEM	1	0	NCc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]Cc1cc(-c2ccccc2)nc2ccccc12	NCc1cc(-c2ccccc2)nc2ccccc12	mol377	NCc1cc(-c2ccccc2)nc2ccccc12
8.37	AvLiLuMoVe	1	0	NCc1cc(-c2ccccc2)[nH+]c2ccccc12,[NH3+]Cc1cc(-c2ccccc2)nc2ccccc12	NCc1cc(-c2ccccc2)nc2ccccc12	mol377	NCc1cc(-c2ccccc2)nc2ccccc12
7.4	OCHEM	1	0	FC1(F)CCC[NH2+]C1	FC1(F)CCCNC1	mol216	FC1(F)CCCNC1
6.2	OCHEM	2	1	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol331	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
3.7	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	mol324	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
3.73	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	mol324	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
10.28	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	mol324	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
9.69	OCHEM	1	0	Cc1ccc(/C(=C\C[NH+]2CCCC2)c2ccccn2)cc1,Cc1ccc(/C(=C\CN2CCCC2)c2cccc[nH+]2)cc1	Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1	mol399	Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
9.25	OCHEM	1	0	Cc1ccc(/C(=C\C[NH+]2CCCC2)c2ccccn2)cc1,Cc1ccc(/C(=C\CN2CCCC2)c2cccc[nH+]2)cc1	Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1	mol399	Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1
8.7	OCHEM	1	0	C[NH+](C)CCCC#N	CN(C)CCCC#N	mol207	CN(C)CCCC#N
7.5	OCHEM	1	0	FC1(F)CC[NH2+]C1	FC1(F)CCNC1	mol206	FC1(F)CCNC1
7.2	OCHEM	1	0	COc1ccc2[nH+]c(NC(=O)CN3CCCCC3)sc2c1,COc1ccc2nc(NC(=O)C[NH+]3CCCCC3)sc2c1	COc1ccc2nc(NC(=O)CN3CCCCC3)sc2c1	mol426	COc1ccc2nc(NC(=O)CN3CCCCC3)sc2c1
10.0	OCHEM	0	-1	COc1ccc2nc(NC(=O)CN3CCCCC3)sc2c1	COc1ccc2nc([N-]C(=O)CN3CCCCC3)sc2c1	mol426	COc1ccc2nc(NC(=O)CN3CCCCC3)sc2c1
3.6	OCHEM	2	1	CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1	CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol319	CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
5.2	OCHEM	2	1	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
11.19	AttenGpKa training set	1	0	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
5.16	AttenGpKa training set	2	1	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol341	CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
3.6	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	mol308	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
3.58	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1F	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F	mol308	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F
8.31	OCHEM	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
8.10999965667725	QSARToolbox	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
5.2	AttenGpKa training set	1	0	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6.22	AttenGpKa training set	1	0	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
7.81	AttenGpKa training set	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol67	CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
4.5	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol284	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
4.47	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol284	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
11.14	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol284	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
6.1	OCHEM	1	0	C[NH2+]CC(F)(F)F	CNCC(F)(F)F	mol209	CNCC(F)(F)F
6.0	Baltruschat ChEMBL	1	0	C[NH2+]CC(F)(F)F	CNCC(F)(F)F	mol209	CNCC(F)(F)F
3.1	OCHEM	0	-1	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	mol366	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
3.5	OCHEM	0	-1	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	mol366	C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
9.0	OCHEM	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.08	OCHEM	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.17000007629395	QSARToolbox	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
9.125	AttenGpKa training set	1	0	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2	mol423	COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
8.4	OCHEM	1	0	O=C1CCCN1CC#CC[NH+]1CCCC1	O=C1CCCN1CC#CCN1CCCC1	mol386	O=C1CCCN1CC#CCN1CCCC1
8.71	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.48	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
10.0	OCHEM	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.57	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.69	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
10.35	Baltruschat ChEMBL	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
7.86999988555908	QSARToolbox	1	0	CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol391	CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8.76	OCHEM	1	0	N#Cc1ccc2c(c1)N(CCC[NH+]1CCC(O)CC1)c1ccccc1S2,N#Cc1ccc2c(c1)[NH+](CCCN1CCC(O)CC1)c1ccccc1S2	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2	mol16565	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
8.5	Baltruschat ChEMBL	1	0	N#Cc1ccc2c(c1)N(CCC[NH+]1CCC(O)CC1)c1ccccc1S2,N#Cc1ccc2c(c1)[NH+](CCCN1CCC(O)CC1)c1ccccc1S2	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2	mol16565	N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
10.1	OCHEM	1	0	CN(C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
3.97	AttenGpKa training set	2	1	C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
9.495	AttenGpKa training set	1	0	CN(C)CC[C@@H](c1ccc(Br)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	mol415	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
6.0	OCHEM	2	1	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
11.15	AttenGpKa training set	1	0	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.02	AttenGpKa training set	2	1	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol292	C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
4.5	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol277	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
6.25	OCHEM	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.16	OCHEM	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.62	OCHEM	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.13	OCHEM	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.57	OCHEM	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.2	Baltruschat ChEMBL	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.39	Baltruschat ChEMBL	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.68	Baltruschat ChEMBL	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.61999988555908	QSARToolbox	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
5.05	AttenGpKa training set	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
6.42	AttenGpKa training set	1	0	O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc([NH+]3CC[NH2+]CC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
8.29	AttenGpKa training set	0	-1	O=C([O-])c1cn(C2CC2)c2cc([NH+]3CCNCC3)c(F)cc2c1=O,O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	mol47	O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
4.2	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](O)CC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](O)CC[NH+]32)cc1	mol297	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](O)CCN32)cc1
8.83	OCHEM	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol32172	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
8.82999992370606	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol32172	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
6.2	OCHEM	2	1	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol315	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.16	AttenGpKa training set	2	1	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol315	CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
10.5	OCHEM	1	0	[NH3+]CCCCCSc1ccccc1	NCCCCCSc1ccccc1	mol249	NCCCCCSc1ccccc1
4.2	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol286	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
4.16	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol286	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
4.2	OCHEM	1	0	CO[C@@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	mol294	CO[C@@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
3.6	OCHEM	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)[O-])cc(S([NH3+])(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)O)cc(S([NH-])(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
3.83	OCHEM	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)[O-])cc(S([NH3+])(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)O)cc(S([NH-])(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
4.0	Baltruschat ChEMBL	0	-1	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)[O-])cc(S([NH3+])(=O)=O)c1Oc1ccccc1,CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1	CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1,CCCCNc1cc(C(=O)O)cc(S([NH-])(=O)=O)c1Oc1ccccc1	mol367	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
7.1	OCHEM	1	0	CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@@H]32	CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32	mol392	CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
9.54	OCHEM	1	0	CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C	CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	mol103	CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
9.53999996185303	QSARToolbox	1	0	CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C	CC(=O)Oc1c(C)cc(OC[C@@H](O)CNC(C)C)c(C)c1C	mol103	CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C
8.1	OCHEM	1	0	[NH3+]c1c2c(nc3ccccc13)-c1ccccc1CC2,Nc1c2c([nH+]c3ccccc13)-c1ccccc1CC2	Nc1c2c(nc3ccccc13)-c1ccccc1CC2	mol383	Nc1c2c(nc3ccccc13)-c1ccccc1CC2
9.5	OCHEM	0	-1	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1	Cc1cccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)c1	mol402	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1
10.5	OCHEM	0	-1	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1	Cc1cccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)c1	mol402	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1
10.0	AvLiLuMoVe	0	-1	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1	Cc1cccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)c1	mol402	Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1
2.0	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	mol327	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1
3.9	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	mol299	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1
5.6	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21	mol273	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21
5.63	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21	mol273	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@@H]21
9.27	OCHEM	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=[NH+]\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	mol18245	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
9.2	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=[NH+]\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	mol18245	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
7.42	OCHEM	1	0	C#CC[NH+](C)[C@H](C)Cc1ccc(F)cc1	C#CCN(C)[C@H](C)Cc1ccc(F)cc1	mol52	C#CCN(C)[C@H](C)Cc1ccc(F)cc1
7.61	OCHEM	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol32173	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
8.35999965667725	QSARToolbox	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol32173	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
7.32	OCHEM	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol381	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
7.45	OCHEM	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol381	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
8.63	Baltruschat ChEMBL	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol381	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
7.3	Baltruschat ChEMBL	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol381	O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
8.79	OCHEM	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	mol32174	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
8.78999996185303	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H]([OH2+])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=[OH+])C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C	mol32174	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
4.8	OCHEM	1	0	C[NH+](C)CC(F)(F)F	CN(C)CC(F)(F)F	mol220	CN(C)CC(F)(F)F
4.75	AttenGpKa training set	1	0	C[NH+](C)CC(F)(F)F	CN(C)CC(F)(F)F	mol220	CN(C)CC(F)(F)F
10.9	OCHEM	0	-1	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol407	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
8.67	AttenGpKa training set	1	0	CCc1c2c([nH+]c3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol407	CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
10.6	OCHEM	0	-1	Cc1cnc(NC(=O)CN2CCCCC2)s1	Cc1cnc([N-]C(=O)CN2CCCCC2)s1	mol406	Cc1cnc(NC(=O)CN2CCCCC2)s1
7.4	OCHEM	1	0	Cc1cnc(NC(=O)C[NH+]2CCCCC2)s1,Cc1c[nH+]c(NC(=O)CN2CCCCC2)s1	Cc1cnc(NC(=O)CN2CCCCC2)s1	mol406	Cc1cnc(NC(=O)CN2CCCCC2)s1
3.5	OCHEM	0	-1	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1	Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1	mol350	Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
10.4	OCHEM	1	0	[NH3+]CCCCCS(=O)(=O)c1ccccc1	NCCCCCS(=O)(=O)c1ccccc1	mol260	NCCCCCS(=O)(=O)c1ccccc1
8.4	OCHEM	1	0	COc1cc(C[NH+]2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC	COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC	mol422	COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(OC)c1OC
9.4	OCHEM	1	0	FC1CC[NH2+]CC1	FC1CCNCC1	mol201	FC1CCNCC1
4.87	OCHEM	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)[CH-]C(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H]([O-])CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@@H]1[C-](CCCCCCC(=O)O)C(=O)C[C@H]1O,CCCCC[C@H]([O-])/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	mol32175	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
4.78999996185303	QSARToolbox	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)[CH-]C(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H]([O-])CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@@H]1[C-](CCCCCCC(=O)O)C(=O)C[C@H]1O,CCCCC[C@H]([O-])/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)[O-]	mol32175	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
9.9	OCHEM	1	0	Cc1ccc(S(=O)(=O)NCCC[NH3+])cc1,Cc1ccc(S(=O)(=O)[NH2+]CCCN)cc1	Cc1ccc(S(=O)(=O)NCCCN)cc1	mol261	Cc1ccc(S(=O)(=O)NCCCN)cc1
6.2	OCHEM	2	1	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol313	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.19	AttenGpKa training set	2	1	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol313	C=CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
2.0	OCHEM	2	1	[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	mol311	N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)CN32)cc1
9.9	OCHEM	1	0	C[NH+](C)CCCCc1ccc(C(C)(C)C)cc1	CN(C)CCCCc1ccc(C(C)(C)C)cc1	mol262	CN(C)CCCCc1ccc(C(C)(C)C)cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C(C)(C)C)cc1	CN(C)CCCCc1ccc(C(C)(C)C)cc1	mol262	CN(C)CCCCc1ccc(C(C)(C)C)cc1
9.9	OCHEM	0	-1	CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1	CCOC(=O)c1csc([N-]C(=O)CN2CCCCC2)n1	mol413	CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1
6.7	OCHEM	1	0	CCOC(=O)c1csc(NC(=O)C[NH+]2CCCCC2)n1,CCOC(=O)c1csc(NC(=O)CN2CCCCC2)[nH+]1	CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1	mol413	CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1
10.4	OCHEM	1	0	C[NH+](C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1	CN(C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1	mol267	CN(C)C(C)(C)CCCc1ccc(C(C)(C)C)cc1
3.75	OCHEM	1	0	CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2[NH+]2CCCCC2)ccc1C(=O)O	CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2[NH+]2CCCCC2)ccc1C(=O)[O-]	mol370	CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
10.2	OCHEM	0	-1	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	[NH-]C(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,NC(=O)C1CCN(CC(=O)[N-]c2nc(-c3ccccc3)cs2)CC1	mol378	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
6.2	OCHEM	1	0	NC(=O)C1CC[NH+](CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,NC(=O)C1CCN(CC(=O)Nc2[nH+]c(-c3ccccc3)cs2)CC1	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1	mol378	NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1
3.4	OCHEM	0	-1	Cn1n[nH+]nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nn[nH+]c1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1[nH+]nnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	mol371	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
2.46	AttenGpKa training set	0	-1	Cn1n[nH+]nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nn[nH+]c1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1[nH+]nnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	mol371	Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
8.26	OCHEM	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]46	mol3063	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5C2[C@H]3C[C@H]46
4.1	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol301	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
10.83	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol301	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
2.21	OCHEM	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
2.32	OCHEM	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
9.9	OCHEM	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
8.7	OCHEM	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
2.3199999332428	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)O	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
11.6400003433228	QSARToolbox	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
11.6800003051758	QSARToolbox	-2	-3	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
9.02999973297119	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
9.88000011444092	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-]	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
8.68000030517578	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
8.77000045776367	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)O,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)O	mol4	NC(Cc1ccc(O)c(O)c1)C(=O)O
3.96	OCHEM	0	-1	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1	Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1	mol30	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
3.96000003814697	QSARToolbox	0	-1	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1	Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1	mol30	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
4.135	AttenGpKa training set	0	-1	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,Cc1c[nH+]c2c(C(=O)[O-])c(Cl)ccc2c1	Cc1cnc2c(C(=O)[O-])c(Cl)ccc2c1	mol30	Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
6.5	OCHEM	2	1	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol314	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.52	AttenGpKa training set	2	1	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21	mol314	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
9.0	OCHEM	1	0	CCCCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1	mol409	CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
3.3	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](F)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](F)CN32)cc1	mol304	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](F)CN32)cc1
9.3	OCHEM	1	0	F[C@H]1C[NH2+]CC[C@H]1Cc1ccccc1	F[C@H]1CNCC[C@H]1Cc1ccccc1	mol247	F[C@H]1CNCC[C@H]1Cc1ccccc1
3.7	OCHEM	2	1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol320	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
6.5	OCHEM	1	0	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc([O-])cc1,O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1	mol275	O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@H](O)C1)c1ccc(O)cc1
5.6	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	mol328	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
11.07	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol328	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
5.61	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	mol328	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1
8.99	OCHEM	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol81	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
14.1	Baltruschat ChEMBL	-2	-3	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-],CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O	mol81	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
8.98999977111816	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol81	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
3.4	OCHEM	0	-1	O=C([O-])c1ccccc1C(=O)Nc1[nH+]c(-c2ccccc2)cs1,O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1	O=C([O-])c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1	mol363	O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1
9.4	OCHEM	1	0	C[NH+](C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1	CN(C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1	mol268	CN(C)CC(C)(C)CCc1ccc(C(C)(C)C)cc1
8.14	OCHEM	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H]([O-])[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H]([O-])[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C-](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2[O-])C=C[C@H]3[C@H]1C5	mol32176	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2OC(C(=O)O)[C@H](O)[C@H](O)C2O)C=CC3[C@H]1C5
2.89	OCHEM	1	0	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H]([OH2+])[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(O)=[OH+])[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H]([OH2+])[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2[OH2+])C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	mol32176	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@H]2OC(C(=O)O)[C@H](O)[C@H](O)C2O)C=CC3[C@H]1C5
4.54	OCHEM	0	-1	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	mol364	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
4.46	OCHEM	0	-1	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	mol364	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
9.34	Baltruschat ChEMBL	-1	-2	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	CC(C)c1c(C(=O)[N-]c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]([O-])C[C@@H](O)CC(=O)O,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]([O-])C[C@@H]([O-])CC(=O)O,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]([O-])C[C@@H](O)CC(=O)[O-],CC(C)c1c(C(=O)[N-]c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H]([O-])CC(=O)O,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H]([O-])CC(=O)[O-],CC(C)c1c(C(=O)[N-]c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	mol364	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
5.4	OCHEM	1	0	CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1C(F)(F)F	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	mol271	CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1C(F)(F)F
8.8	OCHEM	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol18246	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
8.88	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol18246	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
8.88000011444092	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	mol18246	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
10.0	OCHEM	1	0	[NH3+]CCCCS(=O)(=O)c1ccccc1	NCCCCS(=O)(=O)c1ccccc1	mol256	NCCCCS(=O)(=O)c1ccccc1
8.84	OCHEM	1	0	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	mol19596	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
3.3	OCHEM	0	-1	O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	O=C(N[C@H]1CCCC[C@H]1C(=O)[O-])c1ccccc1	mol359	O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1
9.3	OCHEM	0	-1	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
4.0	AttenGpKa training set	1	0	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol329	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
4.0	OCHEM	0	-1	O=C([O-])CSCC(=O)Nc1[nH+]c(-c2ccccc2)c(-c2ccccc2)s1,O=C(O)CSCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1	O=C([O-])CSCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1	mol360	O=C(O)CSCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
3.7	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol282	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1
3.6	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol282	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1
10.9	OCHEM	1	0	CC[NH2+]C	CCNC	mol175	CCNC
2.5	OCHEM	1	0	O=C([O-])c1cc(-c2ccccc2)[nH+]c(O)[nH+]1,O=C(O)c1cc(-c2ccccc2)nc(O)[nH+]1,O=C(O)c1cc(-c2ccccc2)[nH+]c(O)n1	O=C([O-])c1cc(-c2ccccc2)[nH+]c(O)n1,O=C([O-])c1cc(-c2ccccc2)nc(O)[nH+]1,O=C(O)c1cc(-c2ccccc2)nc(O)n1	mol361	O=C(O)c1cc(-c2ccccc2)nc(O)n1
2.9	OCHEM	0	-1	O=C(O)c1ccccc1-c1ncc(-c2ccccc2)o1,O=C([O-])c1ccccc1-c1[nH+]cc(-c2ccccc2)o1	O=C([O-])c1ccccc1-c1ncc(-c2ccccc2)o1	mol362	O=C(O)c1ccccc1-c1ncc(-c2ccccc2)o1
4.7	OCHEM	0	-1	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1[nH+]c(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol368	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
4.36	OCHEM	0	-1	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1[nH+]c(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol368	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
5.04	AttenGpKa training set	0	-1	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,CCn1[nH+]c(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol368	CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
3.9	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)CN32)cc1	mol298	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@@H](O)CN32)cc1
7.4	OCHEM	1	0	C[C@H]1CC[C@H]([NH+]2CCN(c3ccccc3F)CC2)CC1,C[C@H]1CC[C@H](N2CC[NH+](c3ccccc3F)CC2)CC1	C[C@H]1CC[C@H](N2CCN(c3ccccc3F)CC2)CC1	mol400	CC1CCC(N2CCN(c3ccccc3F)CC2)CC1
8.9	OCHEM	1	0	Clc1ccc2c(c1)N=C(N1CC[NH2+]CC1)c1ccccc1N2,Clc1ccc2c(c1)[NH+]=C(N1CCNCC1)c1ccccc1N2,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1[NH2+]2	Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2	mol382	Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
8.7	OCHEM	1	0	COc1ccc2[nH+]c(-c3ccccc3)cc(N)c2c1,COc1ccc2nc(-c3ccccc3)cc([NH3+])c2c1	COc1ccc2nc(-c3ccccc3)cc(N)c2c1	mol424	COc1ccc2nc(-c3ccccc3)cc(N)c2c1
7.5	OCHEM	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
7.48	OCHEM	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
7.78	OCHEM	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
3.9	Baltruschat ChEMBL	2	1	C[NH+]1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
11.16	Baltruschat ChEMBL	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
6.6	AttenGpKa training set	1	0	CN1CCN(C2=[NH+]c3ccccc3Oc3ccc(Cl)cc32)CC1,C[NH+]1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	mol420	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
7.8	OCHEM	2	1	Cc1cc2c(s1)[NH2+]c1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
4.66	Baltruschat ChEMBL	2	1	Cc1cc2c(s1)[NH2+]c1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CC[NH+](C)CC1	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
8.0	Baltruschat ChEMBL	1	0	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CCN(C)CC1	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
8.5	Baltruschat ChEMBL	1	0	Cc1cc2c(s1)Nc1ccccc1[NH+]=C2N1CCN(C)CC1,Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1,Cc1cc2c(s1)[NH2+]c1ccccc1N=C2N1CCN(C)CC1	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1	mol58	Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
10.4	OCHEM	1	0	[NH3+]CCCCSc1ccccc1	NCCCCSc1ccccc1	mol243	NCCCCSc1ccccc1
8.7	OCHEM	1	0	C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21	CN(C)CC/C=C1\c2ccccc2COc2ccccc21	mol414	CN(C)CC/C=C1\c2ccccc2COc2ccccc21
9.0	OCHEM	1	0	C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21	CN(C)CC/C=C1\c2ccccc2COc2ccccc21	mol414	CN(C)CC/C=C1\c2ccccc2COc2ccccc21
8.0	OCHEM	1	0	C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21	CN(C)CC/C=C1\c2ccccc2COc2ccccc21	mol414	CN(C)CC/C=C1\c2ccccc2COc2ccccc21
6.0	OCHEM	1	0	CO[C@H]1C=CC(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C#N)cc2)=CC1	CO[C@H]1C=CC(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)=CC1	mol332	COC1C=CC(CN2C(=O)[C@H]3C([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)=CC1
9.8	OCHEM	1	0	C[NH+](C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1	CN(C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1	mol266	CN(C)CCCC(C)(C)c1ccc(C(C)(C)C)cc1
8.0	OCHEM	1	0	c1cnc(N2CCN([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)[nH+]c1,c1cnc(N2CC[NH+]([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)nc1,c1cnc([NH+]2CCN([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)nc1	c1cnc(N2CCN([C@@H]3C[C@@H]4CC[C@H]3C4)CC2)nc1	mol387	c1cnc(N2CCN(C3CC4CCC3C4)CC2)nc1
3.1	OCHEM	1	0	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	mol353	CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1O
3.4	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](F)CC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](F)CC[NH+]32)cc1	mol302	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](F)CCN32)cc1
5.03	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol3056	C[C@H](CCC(=O)O)C1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
8.9	OCHEM	1	0	c1cnc(N2CCNCC2)[nH+]c1,c1cnc([NH+]2CCNCC2)nc1,c1cnc(N2CC[NH2+]CC2)nc1	c1cnc(N2CCNCC2)nc1	mol240	c1cnc(N2CCNCC2)nc1
8.805	AttenGpKa training set	1	0	c1cnc(N2CCNCC2)[nH+]c1,c1cnc([NH+]2CCNCC2)nc1,c1cnc(N2CC[NH2+]CC2)nc1	c1cnc(N2CCNCC2)nc1	mol240	c1cnc(N2CCNCC2)nc1
4.77	OCHEM	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)[CH-]C(=O)[C@@H]1C/C=C\CCCC(=O)O,CCCCC[C@H]([O-])/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,CCCCC[C@H](O)/C=C/[C@@H]1[C-](C/C=C\CCCC(=O)O)C(=O)C[C@H]1O,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-],CCCCC[C@H](O)/C=C/[C@H]1[C@H]([O-])CC(=O)[C@@H]1C/C=C\CCCC(=O)O	mol32177	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
7.32	OCHEM	0	-1	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C([NH-])=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	mol32178	CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12
7.6	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.61	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.59	OCHEM	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
1.64	AttenGpKa training set	3	2	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2[nH+]ccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2[nH+]ccc[nH+]2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2[nH+]ccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CC[NH+](c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
7.57	AttenGpKa training set	1	0	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CC[NH+](c2ncccn2)CC1,O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ncccn2)CC1	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1	mol55	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
8.32	OCHEM	1	0	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	mol138	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
8.62	OCHEM	1	0	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	mol138	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
8.21	Hunt	1	0	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2	mol138	COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
4.1	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](O)CC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](O)CC[NH+]32)cc1	mol296	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@H](O)CCN32)cc1
8.66	OCHEM	1	0	O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,O=C1NC[NH+](c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	mol379	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
7.7	OCHEM	1	0	O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,O=C1NC[NH+](c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2	mol379	O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
3.3	OCHEM	2	1	N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1,[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1,[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CCN23)C=C1	N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@@H](F)CC[NH+]23)C=C1	mol288	N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)C=C1
6.3	OCHEM	2	1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(=N)N)cc2)cc1,COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1	mol330	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(=N)N)cc2)cc1
7.0	OCHEM	1	0	O=C1[C@@H]2[C@@H](C[NH+]3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	mol269	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1
7.04	AttenGpKa training set	1	0	O=C1[C@@H]2[C@@H](C[NH+]3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1	mol269	O=C1[C@@H]2[C@@H](CN3CCC[C@@H]23)C(=O)N1Cc1ccc(F)cc1
4.2	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol300	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
10.69	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F	mol300	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
4.21	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1F	mol300	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F
9.4	OCHEM	1	0	F[C@@H]1CC[NH2+]C1	F[C@@H]1CCNC1	mol190	FC1CCNC1
3.2	OCHEM	2	1	COC1(OC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1	COC1(OC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,COC1(OC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol338	COC1(OC)C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.65	OCHEM	1	0	CCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	CCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	mol3044	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
6.0	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	mol306	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
10.98	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	mol306	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
5.95	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1	mol306	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CF)[C@H]3[C@@H]3CCCN32)cc1
7.2	OCHEM	1	0	O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,O=C(CN1CCCCC1)Nc1[nH+]c(-c2ccc(Cl)cc2)cs1	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1	mol374	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1
10.4	OCHEM	0	-1	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1	O=C(CN1CCCCC1)[N-]c1nc(-c2ccc(Cl)cc2)cs1	mol374	O=C(CN1CCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1
6.1	OCHEM	1	0	C[C@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@H]1C[NH+](c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	C[C@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	mol352	CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
8.9	OCHEM	1	0	c1ccc([NH+]2CCNCC2)nc1,c1ccc(N2CC[NH2+]CC2)nc1,c1ccc(N2CCNCC2)[nH+]c1	c1ccc(N2CCNCC2)nc1	mol239	c1ccc(N2CCNCC2)nc1
9.9	OCHEM	1	0	[NH3+]CCCSc1ccccc1	NCCCSc1ccccc1	mol241	NCCCSc1ccccc1
5.04	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol3055	C[C@H](CCC(=O)O)C1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.52	OCHEM	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol99	CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
9.52000045776367	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol99	CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12
3.18	OCHEM	1	0	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol32179	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.20000004768372	QSARToolbox	1	0	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol32179	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
5.6	OCHEM	1	0	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	mol339	COc1ccc(CN2C(=O)[C@H]3C([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1
3.56	OCHEM	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3042	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
3.55999994277954	QSARToolbox	1	0	CCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3042	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
3.37	OCHEM	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol32180	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
7.04	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol32180	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
11.4	OCHEM	1	0	C[C@@H]1CC[NH+]2CCC[C@@H]12	C[C@@H]1CCN2CCC[C@@H]12	mol217	CC1CCN2CCCC12
11.44	OCHEM	1	0	C[C@@H]1CC[NH+]2CCC[C@@H]12	C[C@@H]1CCN2CCC[C@@H]12	mol217	CC1CCN2CCCC12
7.6	OCHEM	1	0	Cc1ccc(C)c(N2CC[NH+]([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1,Cc1ccc(C)c([NH+]2CCN([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1	Cc1ccc(C)c(N2CCN([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1	mol395	Cc1ccc(C)c(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1
3.3	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](F)CC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](F)CC[NH+]32)cc1	mol303	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3[C@@H](F)CCN32)cc1
5.2	OCHEM	1	0	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol307	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21
3.3	OCHEM	2	1	COC1(OC)CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	COC1(OC)CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,COC1(OC)CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol337	COC1(OC)CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.0	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CCN32)cc1	mol280	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C(=O)CCN32)cc1
9.9	OCHEM	1	0	[NH3+]CCCF	NCCCF	mol181	NCCCF
5.15	OCHEM	0	-1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)[O-])C(C)(C)CCC1	mol348	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
8.5	OCHEM	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2Sc2ccccc21,C[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2Sc2ccccc21	mol390	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
9.11	OCHEM	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2Sc2ccccc21,C[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2Sc2ccccc21	mol390	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
9.36	Baltruschat ChEMBL	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2Sc2ccccc21,C[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2Sc2ccccc21	mol390	CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
5.742	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.99	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
8.77999973297119	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.48999977111816	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.7425	Settimo	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
9.0	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol369	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
3.35	OCHEM	0	-1	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\O)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3csc(N)n3)[C@H]2SC1	mol354	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
7.97	OCHEM	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
8.1	OCHEM	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
9.3	Baltruschat ChEMBL	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
7.99	AttenGpKa training set	1	0	COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol63	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
7.539	OCHEM	1	0	Cc1ccc(C)c(N2CC[NH+](C3CCCCCC3)CC2)c1,Cc1ccc(C)c([NH+]2CCN(C3CCCCCC3)CC2)c1	Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1	mol398	Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1
7.54	AvLiLuMoVe	1	0	Cc1ccc(C)c(N2CC[NH+](C3CCCCCC3)CC2)c1,Cc1ccc(C)c([NH+]2CCN(C3CCCCCC3)CC2)c1	Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1	mol398	Cc1ccc(C)c(N2CCN(C3CCCCCC3)CC2)c1
7.5	OCHEM	1	0	Cc1ccc(C)c(N2CC[NH+]([C@H]3CC[C@@H](C)C3)CC2)c1,Cc1ccc(C)c([NH+]2CCN([C@H]3CC[C@@H](C)C3)CC2)c1	Cc1ccc(C)c(N2CCN([C@H]3CC[C@@H](C)C3)CC2)c1	mol396	Cc1ccc(C)c(N2CCN(C3CCC(C)C3)CC2)c1
3.3	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	mol305	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1
5.6	OCHEM	1	0	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	O=S(=O)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1,O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	mol276	O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1
5.5	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	mol340	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
9.66	OCHEM	1	0	CCN(CC)C(=[OH+])Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c(C(C)=O)c1,CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=[OH+])c1,CCN(CC)C(=O)Nc1ccc(OC[C@H]([OH2+])CNC(C)(C)C)c(C(C)=O)c1	CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1	mol29981	CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
8.36	OCHEM	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol32181	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
7.85	OCHEM	1	0	CCCCC1CC[NH+](CCCC(=O)c2ccccc2C)CC1	CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1	mol408	CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
5.5	OCHEM	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CC[C@H](F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol336	N#Cc1ccc([C@H]2[C@H]3C(=O)N(CC4=CCC(F)C=C4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
6.0	OCHEM	1	0	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1CC1=CC[C@H](Cl)C=C1)[C@H]([C@H]1C=CC(C#N)=CC1)[NH+]1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1CC1=CC[C@H](Cl)C=C1)[C@H]([C@H]1C=CC(C#N)=CC1)N1CCC[C@@H]21	mol321	CC(C)[C@@H]1C2[C@H](C(=O)N1CC1=CCC(Cl)C=C1)[C@H](C1C=CC(C#N)=CC1)N1CCC[C@@H]21
3.3	OCHEM	2	1	[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CCN32)C=C1,[NH+]#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1,N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1	N#CC1=CC[C@H]([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3[C@H](F)CC[NH+]32)C=C1	mol289	N#CC1=CCC([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)C=C1
8.1	OCHEM	1	0	O[C@H](C[NH+]1CCCCC1)C(F)(F)F	O[C@H](CN1CCCCC1)C(F)(F)F	mol250	OC(CN1CCCCC1)C(F)(F)F
3.5	OCHEM	1	0	C[C@](Cc1ccc([O-])c(O)c1)([NH2+][NH3+])C(=O)O,C[C@](Cc1ccc(O)c(O)c1)(N[NH3+])C(=O)O,C[C@](Cc1ccc(O)c([O-])c1)([NH2+][NH3+])C(=O)O,C[C@](Cc1ccc(O)c(O)c1)([NH2+][NH3+])C(=O)[O-],C[C@](Cc1ccc(O)c(O)c1)([NH2+]N)C(=O)O	C[C@](Cc1ccc(O)c(O)c1)(N[NH3+])C(=O)[O-],C[C@](Cc1ccc([O-])c(O)c1)([NH2+]N)C(=O)O,C[C@](Cc1ccc(O)c([O-])c1)(N[NH3+])C(=O)O,C[C@](Cc1ccc(O)c(O)c1)([NH2+]N)C(=O)[O-],C[C@](Cc1ccc(O)c(O)c1)(NN)C(=O)O,C[C@](Cc1ccc([O-])c(O)c1)(N[NH3+])C(=O)O,C[C@](Cc1ccc([O-])c([O-])c1)([NH2+][NH3+])C(=O)O,C[C@](Cc1ccc([O-])c(O)c1)([NH2+][NH3+])C(=O)[O-],C[C@](Cc1ccc(O)c([O-])c1)([NH2+]N)C(=O)O,C[C@](Cc1ccc(O)c([O-])c1)([NH2+][NH3+])C(=O)[O-]	mol347	CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O
10.03	OCHEM	1	0	COc1cc(N[C@H](C)CCC[NH3+])c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN)c2ncccc2c1,COc1cc(N[C@H](C)CCCN)c2[nH+]cccc2c1	COc1cc(N[C@H](C)CCCN)c2ncccc2c1	mol118	COc1cc(NC(C)CCCN)c2ncccc2c1
10.3	Baltruschat ChEMBL	1	0	COc1cc(N[C@H](C)CCC[NH3+])c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN)c2ncccc2c1,COc1cc(N[C@H](C)CCCN)c2[nH+]cccc2c1	COc1cc(N[C@H](C)CCCN)c2ncccc2c1	mol118	COc1cc(NC(C)CCCN)c2ncccc2c1
4.7	OCHEM	0	-1	COc1ccc(C(=O)CCC(=O)O)cc1	COc1ccc(C(=O)CCC(=O)[O-])cc1	mol372	COc1ccc(C(=O)CCC(=O)O)cc1
7.8	OCHEM	1	0	[NH3+]CCS(=O)(=O)c1ccccc1	NCCS(=O)(=O)c1ccccc1	mol244	NCCS(=O)(=O)c1ccccc1
8.5	AttenGpKa training set	1	0	[NH3+]CCS(=O)(=O)c1ccccc1	NCCS(=O)(=O)c1ccccc1	mol244	NCCS(=O)(=O)c1ccccc1
7.9	OCHEM	1	0	CC[C@]12CCC[NH+]3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32	CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32	mol393	CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)C32
7.45	OCHEM	1	0	FC(F)(F)c1cccc(N2CC[NH+]([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1,FC(F)(F)c1cccc([NH+]2CCN([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1	FC(F)(F)c1cccc(N2CCN([C@H]3[C@@H]4C[C@H]5C[C@@H](C4)C[C@@H]3C5)CC2)c1	mol373	FC(F)(F)c1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1
9.27	OCHEM	1	0	C[NH+](C)CCCOc1nn(Cc2ccccc2)c2ccccc12,CN(C)CCCOc1[nH+]n(Cc2ccccc2)c2ccccc12	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12	mol93	CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
8.44	OCHEM	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=[OH+],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H]([OH2+])[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=[OH+])C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol32182	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
8.4399995803833	QSARToolbox	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=[OH+],CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H]([OH2+])[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=[OH+])/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=[OH+])C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2[OH2+])[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=[OH+])C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol32182	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
9.4	OCHEM	1	0	C[NH+](C)CCCC[S@@+]([O-])c1ccccc1	CN(C)CCCC[S@@+]([O-])c1ccccc1	mol259	CN(C)CCCC[S+]([O-])c1ccccc1
3.1	OCHEM	2	1	[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)CN32)cc1	N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3C[C@H](F)C[NH+]32)cc1	mol287	N#Cc1ccc([C@H]2[C@H]3C(O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1
7.4	OCHEM	1	0	Nc1cc(-c2ccccc2)[nH+]c2ccc(Br)cc12,[NH3+]c1cc(-c2ccccc2)nc2ccc(Br)cc12	Nc1cc(-c2ccccc2)nc2ccc(Br)cc12	mol375	Nc1cc(-c2ccccc2)nc2ccc(Br)cc12
5.4	OCHEM	1	0	O=S1(=O)CC[NH2+]CC1	O=S1(=O)CCNCC1	mol226	O=S1(=O)CCNCC1
8.8	OCHEM	1	0	F[C@@H]1C[NH2+]CC[C@H]1Cc1ccccc1	F[C@@H]1CNCC[C@H]1Cc1ccccc1	mol248	F[C@@H]1CNCC[C@H]1Cc1ccccc1
7.6	OCHEM	1	0	O=C(CCC[NH+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1	mol380	O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
4.4	OCHEM	1	0	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol310	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
4.36	AttenGpKa training set	1	0	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)c(F)c1	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1	mol310	N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1
6.0	OCHEM	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol333	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1
11.32	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol333	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CC(F)F)[C@H]3[C@@H]3CCCN32)cc1
3.6	OCHEM	1	0	CO[C@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C#N)cc3)[NH+]2C1	CO[C@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C#N)cc3)N2C1	mol293	CO[C@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C#N)cc3)N2C1
8.5	OCHEM	1	0	FC1(F)CC[NH2+]CC1	FC1(F)CCNCC1	mol215	FC1(F)CCNCC1
9.7	OCHEM	1	0	[NH3+]CCCC(F)(F)F	NCCCC(F)(F)F	mol219	NCCCC(F)(F)F
8.3	OCHEM	1	0	C[NH+](C)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,CN(C)CCNC(=O)c1cc(-c2ccccc2)[nH+]c2ccccc12	CN(C)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12	mol417	CN(C)CCNC(=O)c1cc(-c2ccccc2)nc2ccccc12
8.19	OCHEM	1	0	Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[NH+](CC1CCC1)CC3	[O-]c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[NH+](CC1CCC1)CC3,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3	mol152	Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
6.3	OCHEM	2	1	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol295	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
11.15	AttenGpKa training set	1	0	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21	mol295	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
6.27	AttenGpKa training set	2	1	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21	mol295	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21
9.0	OCHEM	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
8.5600004196167	QSARToolbox	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
8.9	AttenGpKa training set	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
6.3	AttenGpKa training set	1	0	c1ccc([NH+]2CCNCC2)cc1,c1ccc(N2CC[NH2+]CC2)cc1	c1ccc(N2CCNCC2)cc1	mol238	c1ccc(N2CCNCC2)cc1
7.39	OCHEM	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2cc(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2cc(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12	mol19302	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12
7.3899998664856	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2cc(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2cc(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12	mol19302	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2cc(C)[nH]c12
6.52	OCHEM	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12	mol19304	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12
6.51999998092651	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12	mol19304	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)n(Cc3ccccc3)c12
7.56	OCHEM	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19307	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
7.55999994277954	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19307	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
7.07	OCHEM	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19311	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
7.07000017166138	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19311	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
7.39	OCHEM	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	mol19309	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1
5.6399998664856	QSARToolbox	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1	mol19309	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1
7.57	OCHEM	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19308	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
7.57000017166138	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12,CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12	mol19308	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)[nH]c12
6.86	OCHEM	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12	mol19306	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12
6.8600001335144	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(Cc3ccccc3)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12	mol19306	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12
5.84	OCHEM	1	0	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12,CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19313	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
5.84000015258789	QSARToolbox	1	0	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12,CCc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19313	CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
7.19	OCHEM	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C[C@H](C)O)c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	mol19303	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(CC(C)O)c12
7.19000005722046	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C[C@H](C)O)c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C[C@H](C)O)c12	mol19303	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(CC(C)O)c12
7.3	OCHEM	1	0	Cc1cc2[nH+]c(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1,Cc1cc2nc(C(=O)N(C)C)cc([NH2+]Cc3c(C)cccc3C)c2[nH]1	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1	mol19315	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1
7.30000019073486	QSARToolbox	1	0	Cc1cc2[nH+]c(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1,Cc1cc2nc(C(=O)N(C)C)cc([NH2+]Cc3c(C)cccc3C)c2[nH]1	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1	mol19315	Cc1cc2nc(C(=O)N(C)C)cc(NCc3c(C)cccc3C)c2[nH]1
7.2	OCHEM	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19310	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
7.19999980926514	QSARToolbox	1	0	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(CO)c(C)[nH]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12	mol19310	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(CO)c(C)[nH]c12
6.02	OCHEM	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19312	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
6.01999998092651	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(Br)c(C)[nH]c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12	mol19312	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12
7.13	OCHEM	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12	mol19305	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12
7.13000011444092	QSARToolbox	1	0	Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12,Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(C)c12	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12	mol19305	Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(C)c12
7.33	OCHEM	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)cc2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1	mol19314	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1
7.32999992370606	QSARToolbox	1	0	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2[nH+]1,CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)cc2n1	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1	mol19314	CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)cc2n1
5.7	OCHEM	2	1	Cc1cc(C)nc([NH2+]c2cc([NH2+]C[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)c[nH+]c2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc([NH2+]C[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)c[nH+]c2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c([NH2+]c2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H](N)CS(C)(=O)=O)c[nH+]c2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H](N)CS(C)(=O)=O)c[nH+]c2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1	Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)c[nH+]c2C(N)=O)c1	mol17174	Cc1cc(C)nc(Nc2cc(NC[C@@H](N)CS(C)(=O)=O)cnc2C(N)=O)c1
5.1	OCHEM	2	1	Cc1cc(C)nc([NH2+]c2cc([NH2+]C[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H](N)C(F)(F)F)c[nH+]c2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H](N)C(F)(F)F)c[nH+]c2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)C(F)(F)F)c[nH+]c2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc([NH2+]C[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])C(F)(F)F)c[nH+]c2C(N)=O)c1,Cc1cc(C)[nH+]c([NH2+]c2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1	Cc1cc(C)nc(Nc2cc([NH2+]C[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)c[nH+]c2C(N)=O)c1	mol17170	Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1
7.9	OCHEM	1	0	Cc1cc(C)[nH+]c(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NCC3([NH3+])CC3)cnc2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(NCC3(N)CC3)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+]CC3(N)CC3)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)c[nH+]c2C(N)=O)c1	Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1	mol17171	Cc1cc(C)nc(Nc2cc(NCC3(N)CC3)cnc2C(N)=O)c1
7.0	OCHEM	1	0	Cc1cc(C)nc([NH2+]c2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc([NH2+][C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3[NH3+])cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)c[nH+]c2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1	Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1	mol17173	Cc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
9.0	OCHEM	1	0	Cc1cc(C)nc(Nc2cc([NH2+][C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1,Cc1cc(C)[nH+]c(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)c[nH+]c2C(N)=O)c1,Cc1cc(C)nc([NH2+]c2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1,Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3[NH3+])cnc2C(N)=O)c1	Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1	mol17169	Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
7.8	OCHEM	1	0	COC[C@H](N)CNc1c[nH+]c(C(N)=O)c(Nc2cc(C)cc(C)n2)c1,COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)[nH+]2)c1,COC[C@H](N)CNc1cnc(C(N)=O)c([NH2+]c2cc(C)cc(C)n2)c1,COC[C@H]([NH3+])CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1,COC[C@H](N)C[NH2+]c1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1	COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1	mol17172	COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1
7.14	OCHEM	1	0	CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol32183	CCN(CC)CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1
8.42	OCHEM	1	0	COc1ccc(C(=O)/C(=[NH+]/O)SCCCN(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCCC[NH+](C)C)cc1	COc1ccc(C(=O)/C(=N/O)SCCCN(C)C)cc1,COc1ccc(C(=O)/C(=N/[O-])SCCC[NH+](C)C)cc1	mol20721	COc1ccc(C(=O)/C(=N/O)SCCCN(C)C)cc1
8.0	OCHEM	1	0	COc1ccc(C(=O)/C(=[NH+]/O)SCCN(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCC[NH+](C)C)cc1	COc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1	mol20729	COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1
7.88	OCHEM	1	0	COc1ccc(C(=O)/C(=[NH+]/O)SCCN(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCC[NH+](C)C)cc1	COc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1	mol20729	COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1
8.01	OCHEM	1	0	COc1ccc(C(=O)/C(=N/O)SCC[NH+](C(C)C)C(C)C)cc1,COc1ccc(C(=[OH+])/C(=N/O)SCCN(C(C)C)C(C)C)cc1,COc1ccc(C(=O)/C(=[NH+]/O)SCCN(C(C)C)C(C)C)cc1	COc1ccc(C(=O)/C(=N/O)SCCN(C(C)C)C(C)C)cc1,COc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C(C)C)C(C)C)cc1	mol32184	COc1ccc(C(=O)/C(=N/O)SCCN(C(C)C)C(C)C)cc1
7.82	OCHEM	1	0	CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol20718	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
7.65	OCHEM	1	0	CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol20718	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
7.82	OCHEM	1	0	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CC[N+](C)(CC)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol20724	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
7.7	OCHEM	1	0	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CC[N+](C)(CC)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol20724	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
7.4	OCHEM	1	0	CCN(CC)CCS/C(=N\O)C(C)=[OH+],CCN(CC)CCS/C(=[NH+]\O)C(C)=O,CC[NH+](CC)CCS/C(=N\O)C(C)=O	CC[NH+](CC)CCS/C(=N\[O-])C(C)=O,CCN(CC)CCS/C(=N\O)C(C)=O	mol32185	CCN(CC)CCS/C(=N\O)C(C)=O
9.28	OCHEM	0	-1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	CCN(CC)CCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	mol20734	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.2	OCHEM	1	0	CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1,CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc(Br)cc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	mol20734	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.6	OCHEM	1	0	CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccccc1,CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccccc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccccc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccccc1	mol20733	CCN(CC)CCS/C(=N\O)C(=O)c1ccccc1
4.76	OCHEM	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
10.17	OCHEM	-1	-2	CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)[O-]	CC(C)(C)c1onc([O-])c1C[C@@H](N)C(=O)[O-]	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
2.27	OCHEM	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
2.46000003814697	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
5.26000022888184	QSARToolbox	1	0	CC(C)(C)c1onc(O)c1C[C@@H](N)C(O)=[OH+],CC(C)(C)c1o[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1onc([OH2+])c1C[C@@H](N)C(=O)O	CC(C)(C)c1o[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1onc([O-])c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1onc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1onc(O)c1C[C@@H](N)C(=O)O	mol32186	CC(C)(C)c1onc(O)c1CC(N)C(=O)O
2.31	OCHEM	1	0	CC(C)(C)c1s[nH+]c(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1s[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1snc([OH2+])c1C[C@@H](N)C(=O)O,CC(C)(C)c1snc(O)c1C[C@@H]([NH3+])C(=O)O,CC(C)(C)c1snc(O)c1C[C@@H](N)C(O)=[OH+]	CC(C)(C)c1snc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1s[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1snc(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1snc([O-])c1C[C@@H]([NH3+])C(=O)O	mol32187	CC(C)(C)c1snc(O)c1CC(N)C(=O)O
7.03	OCHEM	0	-1	CC(C)(C)c1snc(O)c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1s[nH+]c(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1snc(O)c1C[C@@H](N)C(=O)O,CC(C)(C)c1snc([O-])c1C[C@@H]([NH3+])C(=O)O	CC(C)(C)c1snc([O-])c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1snc(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1snc([O-])c1C[C@@H](N)C(=O)O	mol32187	CC(C)(C)c1snc(O)c1CC(N)C(=O)O
10.56	OCHEM	-1	-2	CC(C)(C)c1snc([O-])c1C[C@@H]([NH3+])C(=O)[O-],CC(C)(C)c1snc(O)c1C[C@@H](N)C(=O)[O-],CC(C)(C)c1snc([O-])c1C[C@@H](N)C(=O)O	CC(C)(C)c1snc([O-])c1C[C@@H](N)C(=O)[O-]	mol32187	CC(C)(C)c1snc(O)c1CC(N)C(=O)O
3.49	OCHEM	1	0	N[C@H](Cc1onc(O)c1Br)C(O)=[OH+],[NH3+][C@H](Cc1onc(O)c1Br)C(=O)O,N[C@H](Cc1onc([OH2+])c1Br)C(=O)O,[NH3+][C@H](Cc1o[nH+]c(O)c1Br)C(=O)[O-],N[C@H](Cc1o[nH+]c(O)c1Br)C(=O)O	N[C@H](Cc1onc(O)c1Br)C(=O)O,[NH3+][C@H](Cc1onc(O)c1Br)C(=O)[O-],N[C@H](Cc1o[nH+]c(O)c1Br)C(=O)[O-],[NH3+][C@H](Cc1onc([O-])c1Br)C(=O)O	mol32188	NC(Cc1onc(O)c1Br)C(=O)O
8.7	OCHEM	-1	-2	N[C@H](Cc1onc(O)c1Br)C(=O)[O-],[NH3+][C@H](Cc1onc([O-])c1Br)C(=O)[O-],N[C@H](Cc1onc([O-])c1Br)C(=O)O	N[C@H](Cc1onc([O-])c1Br)C(=O)[O-]	mol32188	NC(Cc1onc(O)c1Br)C(=O)O
1.75	OCHEM	1	0	N[C@H](Cc1onc(O)c1Br)C(O)=[OH+],[NH3+][C@H](Cc1onc(O)c1Br)C(=O)O,N[C@H](Cc1onc([OH2+])c1Br)C(=O)O,[NH3+][C@H](Cc1o[nH+]c(O)c1Br)C(=O)[O-],N[C@H](Cc1o[nH+]c(O)c1Br)C(=O)O	N[C@H](Cc1onc(O)c1Br)C(=O)O,[NH3+][C@H](Cc1onc(O)c1Br)C(=O)[O-],N[C@H](Cc1o[nH+]c(O)c1Br)C(=O)[O-],[NH3+][C@H](Cc1onc([O-])c1Br)C(=O)O	mol32188	NC(Cc1onc(O)c1Br)C(=O)O
1.82	OCHEM	1	0	N[C@H](Cc1cc([OH2+])ns1)C(=O)O,N[C@H](Cc1cc(O)ns1)C(O)=[OH+],[NH3+][C@H](Cc1cc(O)[nH+]s1)C(=O)[O-],[NH3+][C@H](Cc1cc(O)ns1)C(=O)O,N[C@H](Cc1cc(O)[nH+]s1)C(=O)O	[NH3+][C@H](Cc1cc([O-])ns1)C(=O)O,[NH3+][C@H](Cc1cc(O)ns1)C(=O)[O-],N[C@H](Cc1cc(O)[nH+]s1)C(=O)[O-],N[C@H](Cc1cc(O)ns1)C(=O)O	mol32189	NC(Cc1cc(O)ns1)C(=O)O
9.01	OCHEM	-1	-2	N[C@H](Cc1cc(O)ns1)C(=O)[O-],[NH3+][C@H](Cc1cc([O-])ns1)C(=O)[O-],N[C@H](Cc1cc([O-])ns1)C(=O)O	N[C@H](Cc1cc([O-])ns1)C(=O)[O-]	mol32189	NC(Cc1cc(O)ns1)C(=O)O
6.69	OCHEM	0	-1	[NH3+][C@H](Cc1cc([O-])ns1)C(=O)O,[NH3+][C@H](Cc1cc(O)ns1)C(=O)[O-],N[C@H](Cc1cc(O)[nH+]s1)C(=O)[O-],N[C@H](Cc1cc(O)ns1)C(=O)O	N[C@H](Cc1cc(O)ns1)C(=O)[O-],[NH3+][C@H](Cc1cc([O-])ns1)C(=O)[O-],N[C@H](Cc1cc([O-])ns1)C(=O)O	mol32189	NC(Cc1cc(O)ns1)C(=O)O
5.07	OCHEM	0	-1	N[C@@H](Cc1cc(O)no1)C(=O)O,[NH3+][C@@H](Cc1cc(O)no1)C(=O)[O-],[NH3+][C@@H](Cc1cc([O-])no1)C(=O)O,N[C@@H](Cc1cc(O)[nH+]o1)C(=O)[O-]	N[C@@H](Cc1cc([O-])no1)C(=O)O,N[C@@H](Cc1cc(O)no1)C(=O)[O-],[NH3+][C@@H](Cc1cc([O-])no1)C(=O)[O-]	mol32190	NC(Cc1cc(O)no1)C(=O)O
1.9	OCHEM	1	0	[NH3+][C@@H](Cc1cc(O)no1)C(=O)O,N[C@@H](Cc1cc(O)no1)C(O)=[OH+],N[C@@H](Cc1cc([OH2+])no1)C(=O)O,[NH3+][C@@H](Cc1cc(O)[nH+]o1)C(=O)[O-],N[C@@H](Cc1cc(O)[nH+]o1)C(=O)O	N[C@@H](Cc1cc(O)no1)C(=O)O,[NH3+][C@@H](Cc1cc(O)no1)C(=O)[O-],[NH3+][C@@H](Cc1cc([O-])no1)C(=O)O,N[C@@H](Cc1cc(O)[nH+]o1)C(=O)[O-]	mol32190	NC(Cc1cc(O)no1)C(=O)O
8.81	OCHEM	-1	-2	N[C@@H](Cc1cc([O-])no1)C(=O)O,N[C@@H](Cc1cc(O)no1)C(=O)[O-],[NH3+][C@@H](Cc1cc([O-])no1)C(=O)[O-]	N[C@@H](Cc1cc([O-])no1)C(=O)[O-]	mol32190	NC(Cc1cc(O)no1)C(=O)O
10.27	OCHEM	-1	-2	Cc1snc(O)c1C[C@@H](N)C(=O)[O-],Cc1snc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1snc([O-])c1C[C@@H](N)C(=O)O	Cc1snc([O-])c1C[C@@H](N)C(=O)[O-]	mol32191	Cc1snc(O)c1CC(N)C(=O)O
1.84	OCHEM	1	0	Cc1s[nH+]c(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1s[nH+]c(O)c1C[C@@H](N)C(=O)O,Cc1snc(O)c1C[C@@H]([NH3+])C(=O)O,Cc1snc(O)c1C[C@@H](N)C(O)=[OH+],Cc1snc([OH2+])c1C[C@@H](N)C(=O)O	Cc1snc(O)c1C[C@@H](N)C(=O)O,Cc1s[nH+]c(O)c1C[C@@H](N)C(=O)[O-],Cc1snc(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1snc([O-])c1C[C@@H]([NH3+])C(=O)O	mol32191	Cc1snc(O)c1CC(N)C(=O)O
7.0	OCHEM	0	-1	Cc1snc(O)c1C[C@@H](N)C(=O)O,Cc1s[nH+]c(O)c1C[C@@H](N)C(=O)[O-],Cc1snc(O)c1C[C@@H]([NH3+])C(=O)[O-],Cc1snc([O-])c1C[C@@H]([NH3+])C(=O)O	Cc1snc(O)c1C[C@@H](N)C(=O)[O-],Cc1snc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cc1snc([O-])c1C[C@@H](N)C(=O)O	mol32191	Cc1snc(O)c1CC(N)C(=O)O
1.64	OCHEM	1	0	N[C@H](Cc1snc([OH2+])c1Br)C(=O)O,N[C@H](Cc1s[nH+]c(O)c1Br)C(=O)O,N[C@H](Cc1snc(O)c1Br)C(O)=[OH+],[NH3+][C@H](Cc1snc(O)c1Br)C(=O)O,[NH3+][C@H](Cc1s[nH+]c(O)c1Br)C(=O)[O-]	N[C@H](Cc1snc(O)c1Br)C(=O)O,[NH3+][C@H](Cc1snc(O)c1Br)C(=O)[O-],N[C@H](Cc1s[nH+]c(O)c1Br)C(=O)[O-],[NH3+][C@H](Cc1snc([O-])c1Br)C(=O)O	mol32192	NC(Cc1snc(O)c1Br)C(=O)O
8.77	OCHEM	-1	-2	[NH3+][C@H](Cc1snc([O-])c1Br)C(=O)[O-],N[C@H](Cc1snc(O)c1Br)C(=O)[O-],N[C@H](Cc1snc([O-])c1Br)C(=O)O	N[C@H](Cc1snc([O-])c1Br)C(=O)[O-]	mol32192	NC(Cc1snc(O)c1Br)C(=O)O
5.35	OCHEM	0	-1	N[C@H](Cc1snc(O)c1Br)C(=O)O,[NH3+][C@H](Cc1snc(O)c1Br)C(=O)[O-],N[C@H](Cc1s[nH+]c(O)c1Br)C(=O)[O-],[NH3+][C@H](Cc1snc([O-])c1Br)C(=O)O	[NH3+][C@H](Cc1snc([O-])c1Br)C(=O)[O-],N[C@H](Cc1snc(O)c1Br)C(=O)[O-],N[C@H](Cc1snc([O-])c1Br)C(=O)O	mol32192	NC(Cc1snc(O)c1Br)C(=O)O
10.06	OCHEM	0	-1	C[Si](C)(C)c1ccc(O)cc1	C[Si](C)(C)c1ccc([O-])cc1	mol20694	C[Si](C)(C)c1ccc(O)cc1
9.74	AttenGpKa training set	0	-1	C[Si](C)(C)c1ccc(O)cc1	C[Si](C)(C)c1ccc([O-])cc1	mol20694	C[Si](C)(C)c1ccc(O)cc1
9.68	OCHEM	1	0	Cc1nnc(-c2cccn(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1,Cc1n[nH+]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1,Cc1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)n[nH+]1	Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1	mol16367	Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1
6.35	OCHEM	1	0	O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)[nH+]o1,O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)no1	O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1	mol16370	O=c1[nH]c(-c2cccc(=O)n2C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)no1
2.58	OCHEM	1	0	O=C(O)c1cccn(C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O	O=C([O-])c1cccn(C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O,O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O	mol16364	O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O
3.88	OCHEM	1	0	O=c1c(-c2nn[nH+][nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1,O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1C[NH2+]CCO[C@H]1c1ccc(Cl)c(F)c1,O=c1c(-c2n[nH+]n[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1,O=c1c(-c2[nH]nn[nH+]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1	mol16365	O=c1c(-c2nnn[nH]2)cccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
5.45	OCHEM	1	0	O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH+]o1,O=c1[nH]c(-c2cccn(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1	O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1	mol16366	O=c1[nH]c(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)no1
5.89	OCHEM	1	0	O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)[nH+]o1,O=c1[nH]c(-c2ccn(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1	O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1	mol16368	O=c1[nH]c(-c2ccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c(=O)c2)no1
5.72	OCHEM	1	0	O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)[nH+]o1,O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3C[NH2+]CCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1	O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1	mol16369	O=c1[nH]c(-c2ccc(=O)n(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)no1
4.7	OCHEM	0	-1	CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)OCC3	CCc1cccc2c3c([n-]c12)[C@@](CC)(CC(=O)O)OCC3,CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)[O-])OCC3	mol17502	CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
4.7	OCHEM	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12	mol19259	CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
4.44999980926514	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12	mol19259	CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
4.54	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12	mol19259	CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
4.7	OCHEM	0	-1	Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1	Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1	mol19255	Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
6.9	OCHEM	0	-1	C[C@H](C(=O)[O-])c1ccc2oc(-c3ccc(Cl)cc3)[nH+]c2c1,C[C@H](C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1	C[C@H](C(=O)[O-])c1ccc2oc(-c3ccc(Cl)cc3)nc2c1	mol19258	CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
4.3	OCHEM	0	-1	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,O=C([O-])CCc1[nH+]c(-c2ccccc2)c(-c2ccccc2)o1	O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	mol17508	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
5.8	Baltruschat ChEMBL	0	-1	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,O=C([O-])CCc1[nH+]c(-c2ccccc2)c(-c2ccccc2)o1	O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1	mol17508	O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
9.6	OCHEM	1	0	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	COc1cc2c(cc1[O-])CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	mol19545	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
8.19999980926514	QSARToolbox	1	0	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	COc1cc2c(cc1[O-])CC[n+]1cc3c(OC)c(OC)ccc3cc1-2	mol19545	COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
9.4	OCHEM	0	-1	COc1ccc2cc3[n+](cc2c1OC)CCc1cc([O-])c(O)cc1-3,COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c([O-])cc1-3	COc1ccc2cc3[n+](cc2c1OC)CCc1cc([O-])c([O-])cc1-3	mol19544	COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3
5.0	OCHEM	1	0	COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2	COc1ccc2cc3[n+](cc2c1[O-])CCc1cc2c(cc1-3)OCO2	mol19543	COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2
7.76	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)cc1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccccc3/C=N/[O-])cc2)cc1	mol20512	NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)cc1
8.75	OCHEM	2	1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)cc1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3cccc(/C=N/[O-])c3)c2)cc1	mol20515	NC(=O)c1cc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)cc1
7.69	OCHEM	2	1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)cc1	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccccc3/C=N/[O-])c2)cc1	mol20517	NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)cc1
8.59	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)cc1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2cccc(/C=N/[O-])c2)cc1	mol20520	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)cc1
7.85	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)c1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccc(/C=N/[O-])cc2)c1	mol20518	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)c1
7.77	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)cc1	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/[O-])cc1	mol20522	NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)cc1
7.83	OCHEM	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.8	OCHEM	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.85	Baltruschat ChEMBL	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.78	Baltruschat ChEMBL	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.46000003814697	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
8.60999965667725	QSARToolbox	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.46	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
8.47	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16526	O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
7.79	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)c1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/[O-])c1	mol20521	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)c1
8.76	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)c1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3cccc(/C=N/[O-])c3)c2)c1	mol20514	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)c1
8.77	OCHEM	2	1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)cc1	NC(=O)c1cc[n+](Cc2ccc(C[n+]3cccc(/C=N/[O-])c3)cc2)cc1	mol20510	NC(=O)c1cc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)cc1
7.75	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)c1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccccc3/C=N/[O-])c2)c1	mol20516	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)c1
8.69	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)c1	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(/C=N/[O-])c2)c1	mol20519	NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)c1
7.72	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)c1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccccc3/C=N/[O-])cc2)c1	mol20511	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)c1
8.15	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)c1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccc(/C=N/[O-])cc3)cc2)c1	mol20508	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)c1
8.79	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)c1	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(/C=N/[O-])c3)cc2)c1	mol20509	NC(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)c1
7.95	OCHEM	2	1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)c1	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)c1	mol20513	NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)c1
8.73	OCHEM	1	0	CNCc1cn(S(=O)(=O)c2cc(C)cc[nH+]2)c(-c2cccnc2F)c1F,C[NH2+]Cc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F,CNCc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2ccc[nH+]c2F)c1F	CNCc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F	mol17168	CNCc1cn(S(=O)(=O)c2cc(C)ccn2)c(-c2cccnc2F)c1F
8.54	OCHEM	1	0	CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccc[nH+]c2F)c1F,C[NH2+]Cc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F,CNCc1cn(S(=O)(=O)c2ccc[nH+]c2)c(-c2cccnc2F)c1F	CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F	mol17167	CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2F)c1F
8.54	OCHEM	0	-1	CCOC(=O)Cc1csc(NC(=O)[CH-][n+]2cccc(/C=N/O)c2)n1,CCOC(=O)[CH-]c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1,CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(/C=N/[O-])c2)n1,CCOC(=O)Cc1csc([N-]C(=O)C[n+]2cccc(/C=N/O)c2)n1	CCOC(=O)Cc1csc(NC(=O)[CH-][n+]2cccc(/C=N/[O-])c2)n1,CCOC(=O)Cc1csc([N-]C(=O)C[n+]2cccc(/C=N/[O-])c2)n1,CCOC(=O)[CH-]c1csc([N-]C(=O)C[n+]2cccc(/C=N/O)c2)n1,CCOC(=O)[CH-]c1csc(NC(=O)C[n+]2cccc(/C=N/[O-])c2)n1,CCOC(=O)Cc1csc([N-]C(=O)[CH-][n+]2cccc(/C=N/O)c2)n1,CCOC(=O)[CH-]c1csc(NC(=O)[CH-][n+]2cccc(/C=N/O)c2)n1	mol32193	CCOC(=O)Cc1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1
8.38	OCHEM	0	-1	Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/[O-])cc3)n2)cc1,Cc1ccc(-c2csc(NC(=O)[CH-][n+]3ccc(/C=N/O)cc3)n2)cc1,Cc1ccc(-c2csc([N-]C(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1	Cc1ccc(-c2csc([N-]C(=O)C[n+]3ccc(/C=N/[O-])cc3)n2)cc1,Cc1ccc(-c2csc([N-]C(=O)[CH-][n+]3ccc(/C=N/O)cc3)n2)cc1,Cc1ccc(-c2csc(NC(=O)[CH-][n+]3ccc(/C=N/[O-])cc3)n2)cc1	mol32194	Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1
8.32	OCHEM	0	-1	CCOC(=O)c1csc(NC(=O)[CH-][n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/[O-])cc2)n1,CCOC(=O)c1csc([N-]C(=O)C[n+]2ccc(/C=N/O)cc2)n1	CCOC(=O)c1csc(NC(=O)[CH-][n+]2ccc(/C=N/[O-])cc2)n1,CCOC(=O)c1csc([N-]C(=O)[CH-][n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)c1csc([N-]C(=O)C[n+]2ccc(/C=N/[O-])cc2)n1	mol32195	CCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1
8.42	OCHEM	0	-1	CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(/C=N/[O-])cc2)n1,CCOC(=O)Cc1csc(NC(=O)[CH-][n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)[CH-]c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)Cc1csc([N-]C(=O)C[n+]2ccc(/C=N/O)cc2)n1	CCOC(=O)Cc1csc(NC(=O)[CH-][n+]2ccc(/C=N/[O-])cc2)n1,CCOC(=O)[CH-]c1csc([N-]C(=O)C[n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)Cc1csc([N-]C(=O)C[n+]2ccc(/C=N/[O-])cc2)n1,CCOC(=O)[CH-]c1csc(NC(=O)[CH-][n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)Cc1csc([N-]C(=O)[CH-][n+]2ccc(/C=N/O)cc2)n1,CCOC(=O)[CH-]c1csc(NC(=O)C[n+]2ccc(/C=N/[O-])cc2)n1	mol32196	CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1
8.92	OCHEM	0	-1	COc1ccc(-c2csc(NC(=O)[CH-][n+]3cccc(/C=N/O)c3)n2)cc1,COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1,COc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1	COc1ccc(-c2csc([N-]C(=O)[CH-][n+]3cccc(/C=N/O)c3)n2)cc1,COc1ccc(-c2csc(NC(=O)[CH-][n+]3cccc(/C=N/[O-])c3)n2)cc1,COc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1	mol32197	COc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1
8.85	OCHEM	0	-1	O=C([CH-][n+]1cccc(/C=N/O)c1)Nc1nc(-c2ccccc2)cs1,O=C(C[n+]1cccc(/C=N/O)c1)[N-]c1nc(-c2ccccc2)cs1,O=C(C[n+]1cccc(/C=N/[O-])c1)Nc1nc(-c2ccccc2)cs1	O=C([CH-][n+]1cccc(/C=N/O)c1)[N-]c1nc(-c2ccccc2)cs1,O=C([CH-][n+]1cccc(/C=N/[O-])c1)Nc1nc(-c2ccccc2)cs1,O=C(C[n+]1cccc(/C=N/[O-])c1)[N-]c1nc(-c2ccccc2)cs1	mol32198	O=C(C[n+]1cccc(/C=N/O)c1)Nc1nc(-c2ccccc2)cs1
8.27	OCHEM	0	-1	O=C(C[n+]1ccc(/C=N/[O-])cc1)Nc1nc(-c2ccccc2)cs1,O=C(C[n+]1ccc(/C=N/O)cc1)[N-]c1nc(-c2ccccc2)cs1,O=C([CH-][n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1	O=C([CH-][n+]1ccc(/C=N/O)cc1)[N-]c1nc(-c2ccccc2)cs1,O=C(C[n+]1ccc(/C=N/[O-])cc1)[N-]c1nc(-c2ccccc2)cs1,O=C([CH-][n+]1ccc(/C=N/[O-])cc1)Nc1nc(-c2ccccc2)cs1	mol32199	O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1
8.39	OCHEM	0	-1	O=C(C[n+]1ccc(/C=N/O)cc1)[N-]c1nccs1,O=C([CH-][n+]1ccc(/C=N/O)cc1)Nc1nccs1,O=C(C[n+]1ccc(/C=N/[O-])cc1)Nc1nccs1	O=C([CH-][n+]1ccc(/C=N/[O-])cc1)Nc1nccs1,O=C([CH-][n+]1ccc(/C=N/O)cc1)[N-]c1nccs1,O=C(C[n+]1ccc(/C=N/[O-])cc1)[N-]c1nccs1	mol32200	O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nccs1
8.17	OCHEM	0	-1	CCOC(=O)c1csc(NC(=O)[CH-][n+]2cccc(/C=N/O)c2)n1,CCOC(=O)c1csc([N-]C(=O)C[n+]2cccc(/C=N/O)c2)n1,CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/[O-])c2)n1	CCOC(=O)c1csc([N-]C(=O)[CH-][n+]2cccc(/C=N/O)c2)n1,CCOC(=O)c1csc(NC(=O)[CH-][n+]2cccc(/C=N/[O-])c2)n1,CCOC(=O)c1csc([N-]C(=O)C[n+]2cccc(/C=N/[O-])c2)n1	mol32201	CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1
8.47	OCHEM	0	-1	O=C(C[n+]1cccc(/C=N/[O-])c1)Nc1nccs1,O=C(C[n+]1cccc(/C=N/O)c1)[N-]c1nccs1,O=C([CH-][n+]1cccc(/C=N/O)c1)Nc1nccs1	O=C([CH-][n+]1cccc(/C=N/O)c1)[N-]c1nccs1,O=C([CH-][n+]1cccc(/C=N/[O-])c1)Nc1nccs1,O=C(C[n+]1cccc(/C=N/[O-])c1)[N-]c1nccs1	mol32202	O=C(C[n+]1cccc(/C=N/O)c1)Nc1nccs1
8.54	OCHEM	0	-1	COc1ccc(-c2csc(NC(=O)[CH-][n+]3ccc(/C=N/O)cc3)n2)cc1,COc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/[O-])cc3)n2)cc1,COc1ccc(-c2csc([N-]C(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1	COc1ccc(-c2csc(NC(=O)[CH-][n+]3ccc(/C=N/[O-])cc3)n2)cc1,COc1ccc(-c2csc([N-]C(=O)[CH-][n+]3ccc(/C=N/O)cc3)n2)cc1,COc1ccc(-c2csc([N-]C(=O)C[n+]3ccc(/C=N/[O-])cc3)n2)cc1	mol32203	COc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1
8.77	OCHEM	0	-1	Cc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1,Cc1ccc(-c2csc(NC(=O)[CH-][n+]3cccc(/C=N/O)c3)n2)cc1,Cc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1	Cc1ccc(-c2csc(NC(=O)[CH-][n+]3cccc(/C=N/[O-])c3)n2)cc1,Cc1ccc(-c2csc([N-]C(=O)C[n+]3cccc(/C=N/[O-])c3)n2)cc1,Cc1ccc(-c2csc([N-]C(=O)[CH-][n+]3cccc(/C=N/O)c3)n2)cc1	mol32204	Cc1ccc(-c2csc(NC(=O)C[n+]3cccc(/C=N/O)c3)n2)cc1
6.8	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@@]1(F)C(F)(F)F	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F	mol19814	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
7.4	OCHEM	1	0	Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)[NH+]=C(N)CO[C@@H]2F)c1,Cc1cc(Cl)c[nH+]c1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1	Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1	mol19806	Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1
9.8	OCHEM	1	0	C[C@]1(c2ccccc2)COCC(N)=[NH+]1	C[C@]1(c2ccccc2)COCC(N)=N1	mol19804	CC1(c2ccccc2)COCC(N)=N1
8.0	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F,C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@@H]1C(F)(F)F	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F	mol19811	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1C(F)(F)F
6.9	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@]1(F)C(F)(F)F	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F	mol19813	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@]1(F)C(F)(F)F
7.9	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F	mol19807	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F
8.0	OCHEM	1	0	C[C@]1(c2cc([NH3+])ccc2F)N=C(N)CO[C@H]1C(F)(F)F,C[C@]1(c2cc(N)ccc2F)[NH+]=C(N)CO[C@H]1C(F)(F)F	C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F	mol19802	C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
2.6	OCHEM	2	1	COc1c[nH+]c(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1,COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2ccnc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccnc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc[nH+]c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1	COc1c[nH+]c(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccnc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1	mol19809	COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
7.9	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)CO[C@@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)CO[C@@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F	mol19805	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
7.8	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3cnc(Cl)c[nH+]3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F,C[C@]1(c2cc(NC(=O)c3c[nH+]c(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F,C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)[NH+]=C(N)CO[C@H]1C(F)(F)F	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F	mol19812	C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
9.6	OCHEM	1	0	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)COCC(N)=N1,C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=[NH+]1	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1	mol19819	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1
7.8	OCHEM	1	0	COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1	mol19815	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
7.8	OCHEM	1	0	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)[NH+]=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1	mol19810	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1
7.6	OCHEM	1	0	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)CO[C@H]3F)c2)cn1,COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)c[nH+]1	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1	mol19816	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1
9.0	OCHEM	1	0	COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=[NH+]3)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)c[nH+]1	COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1	mol19817	COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1
9.2	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=[NH+]1,C[C@@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)COCC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1	mol19818	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
8.1	OCHEM	1	0	C[C@]1(c2cc([NH3+])ccc2F)N=C(N)CO[C@@H]1F,C[C@]1(c2cc(N)ccc2F)[NH+]=C(N)CO[C@@H]1F	C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@@H]1F	mol19803	C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@@H]1F
2.8	OCHEM	2	1	COc1cnc(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)cc[nH+]2)cn1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)ccn2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)ccn2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)c[nH+]1	COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)ccn2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1	mol19808	COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1
5.01	OCHEM	0	-1	C[C@@H]([C@H]1C[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	C[C@@H]([C@H]1C[C@H]1C(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	mol17561	CC(C1CC1C(=O)O)C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C
5.83	OCHEM	1	0	COc1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	COc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol21560	COc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
5.31	OCHEM	1	0	FC(F)(F)c1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	FC(F)(F)c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol21564	FC(F)(F)c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
4.74	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2[nH]cc(-c3ccccc3)[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1	mol21550	O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
5.19	OCHEM	1	0	FC(F)(F)c1ccc(-c2[nH]cc(-c3ccccc3)[nH+]2)cc1	FC(F)(F)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1	mol21556	FC(F)(F)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
5.47	OCHEM	1	0	Clc1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	Clc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol21562	Clc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
5.12	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2c[nH]c(-c3ccccc3)[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1	mol21558	O=[N+]([O-])c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1
5.58	OCHEM	1	0	COc1cccc(-c2c[nH]c(-c3ccccc3)[nH+]2)c1	COc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1	mol21561	COc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
5.12	OCHEM	1	0	Clc1cccc(-c2[nH]cc(-c3ccccc3)[nH+]2)c1	Clc1cccc(-c2nc(-c3ccccc3)c[nH]2)c1	mol21555	Clc1cccc(-c2nc(-c3ccccc3)c[nH]2)c1
5.27	OCHEM	1	0	FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)[nH+]2)c1	FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1	mol21565	FC(F)(F)c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
5.37	OCHEM	1	0	Clc1ccc(-c2[nH]cc(-c3ccccc3)[nH+]2)cc1	Clc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1	mol21554	Clc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
4.82	OCHEM	1	0	O=[N+]([O-])c1cccc(-c2c[nH]c(-c3ccccc3)[nH+]2)c1	O=[N+]([O-])c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1	mol21559	O=[N+]([O-])c1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
6.03	OCHEM	1	0	COc1ccc(-c2[nH]cc(-c3ccccc3)[nH+]2)cc1	COc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1	mol21552	COc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
5.57	OCHEM	1	0	COc1cccc(-c2[nH]cc(-c3ccccc3)[nH+]2)c1	COc1cccc(-c2nc(-c3ccccc3)c[nH]2)c1	mol21553	COc1cccc(-c2nc(-c3ccccc3)c[nH]2)c1
5.11	OCHEM	1	0	FC(F)(F)c1cccc(-c2[nH]cc(-c3ccccc3)[nH+]2)c1	FC(F)(F)c1cccc(-c2nc(-c3ccccc3)c[nH]2)c1	mol21557	FC(F)(F)c1cccc(-c2nc(-c3ccccc3)c[nH]2)c1
4.92	OCHEM	1	0	O=[N+]([O-])c1cccc(-c2[nH]cc(-c3ccccc3)[nH+]2)c1	O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c[nH]2)c1	mol21551	O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)c[nH]2)c1
5.45	OCHEM	1	0	Clc1cccc(-c2c[nH]c(-c3ccccc3)[nH+]2)c1	Clc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1	mol21563	Clc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
8.45	OCHEM	0	-1	CCCS/C(=N\O)C(=O)c1ccc(Br)cc1	CCCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	mol20719	CCCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.71	OCHEM	1	0	COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1	COc1ccc(C(=O)/C(=N/[O-])SCC[N+](C)(C)C)cc1	mol20727	COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1
7.36	OCHEM	1	0	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1	C[N+](C)(C)CCS/C(=N\[O-])C(=O)c1ccc(F)cc1	mol20720	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1
7.76	OCHEM	1	0	Cc1ccc(C(=O)/C(=[NH+]/O)SCCN(C)C)cc1,Cc1ccc(C(=O)/C(=N/O)SCC[NH+](C)C)cc1	Cc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1,Cc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C)C)cc1	mol20726	Cc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1
7.02	OCHEM	1	0	CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1,CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc(C#N)cc1	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1,CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(C#N)cc1	mol20736	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1
7.19	OCHEM	1	0	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	C[N+](C)(C)CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1	mol20730	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1
7.54	OCHEM	1	0	CN(C)CCS/C(=[NH+]\O)C(=O)c1ccc(F)cc1,C[NH+](C)CCS/C(=N\O)C(=O)c1ccc(F)cc1	C[NH+](C)CCS/C(=N\[O-])C(=O)c1ccc(F)cc1,CN(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1	mol20725	CN(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1
7.57	OCHEM	1	0	C[NH+](C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1,CN(C)CCS/C(=[NH+]\O)C(=O)c1ccc(Cl)cc1	C[NH+](C)CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1,CN(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	mol20728	CN(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1
6.72	OCHEM	1	0	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1	CC[N+](C)(CC)CCS/C(=N\[O-])C(=O)c1ccc(C#N)cc1	mol20738	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1
7.36	OCHEM	1	0	CN(C)CCS/C(=[NH+]\O)C(=O)c1ccc(Br)cc1,C[NH+](C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1	CN(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1,C[NH+](C)CCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	mol20735	CN(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.41	OCHEM	1	0	CN(C)CCCS/C(=[NH+]\O)C(=O)c1ccc(Br)cc1,C[NH+](C)CCCS/C(=N\O)C(=O)c1ccc(Br)cc1	C[NH+](C)CCCS/C(=N\[O-])C(=O)c1ccc(Br)cc1,CN(C)CCCS/C(=N\O)C(=O)c1ccc(Br)cc1	mol20741	CN(C)CCCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.57	OCHEM	1	0	Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1	Cc1ccc(C(=O)/C(=N/[O-])SCC[N+](C)(C)C)cc1	mol20722	Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1
7.31	OCHEM	1	0	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1	CC[N+](C)(CC)CCS/C(=N\[O-])C(=O)c1ccc(F)cc1	mol20737	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1
7.18	OCHEM	1	0	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1	C[N+](C)(C)CCS/C(=N\[O-])C(=O)c1ccc(Br)cc1	mol20739	C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1
7.42	OCHEM	1	0	CCN(CC)CCS/C(=[NH+]\O)C(=O)c1ccc(Cl)cc1,CC[NH+](CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	CC[NH+](CC)CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	mol20723	CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1
7.2	OCHEM	1	0	CC(C)[NH+](CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C,CC(C)N(CCS/C(=[NH+]\O)C(=O)c1ccc(Cl)cc1)C(C)C	CC(C)[NH+](CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1)C(C)C,CC(C)N(CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C	mol20732	CC(C)N(CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C
7.17	OCHEM	1	0	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	CC[N+](C)(CC)CCS/C(=N\[O-])C(=O)c1ccc(Cl)cc1	mol20731	CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1
7.1	OCHEM	1	0	C[NH+](C)CCS/C(=N\O)C(=O)c1cccc2ccccc12,CN(C)CCS/C(=[NH+]\O)C(=O)c1cccc2ccccc12	CN(C)CCS/C(=N\O)C(=O)c1cccc2ccccc12,C[NH+](C)CCS/C(=N\[O-])C(=O)c1cccc2ccccc12	mol20740	CN(C)CCS/C(=N\O)C(=O)c1cccc2ccccc12
7.95	OCHEM	2	1	O=C(/C=N/[O-])Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=[NH+]/O)c3)cc2)c1,O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1	O=C(/C=N/[O-])Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1,O=C(/C=N/O)[N-]c1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1	mol21062	O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1
8.1	OCHEM	2	1	O=C(/C=N/[O-])Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=[NH+]/O)c2)c1,O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1	O=C(/C=N/[O-])Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1,O=C(/C=N/O)[N-]c1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1	mol21060	O=C(/C=N/O)Nc1ccc[n+](Cc2ccccc2C[n+]2cccc(NC(=O)/C=N/O)c2)c1
8.23	OCHEM	2	1	O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1,O=C(/C=N/[O-])Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=[NH+]/O)c3)c2)c1	O=C(/C=N/[O-])Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1,O=C(/C=N/O)[N-]c1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1	mol21061	O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1
8.14	OCHEM	2	1	O=C(/C=N\O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=[NH+]\O)c2)c1	O=C(/C=N\O)[N-]c1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	mol21057	O=C(/C=N\O)Nc1ccc[n+](CCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
8.14	OCHEM	2	1	O=C(/C=N/[O-])Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=[NH+]/O)c2)c1,O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1	O=C(/C=N/[O-])Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1,O=C(/C=N/O)[N-]c1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1	mol21054	O=C(/C=N/O)Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/O)c2)c1
8.25	OCHEM	2	1	O=C(/C=N\O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=[NH+]\O)c2)c1	O=C(/C=N\O)[N-]c1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	mol21058	O=C(/C=N\O)Nc1ccc[n+](CCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
8.16	OCHEM	2	1	O=C(/C=N\O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=[NH+]\O)c2)c1	O=C(/C=N\O)[N-]c1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	mol21056	O=C(/C=N\O)Nc1ccc[n+](CCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
8.17	OCHEM	2	1	O=C(/C=N\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=[NH+]\O)c2)c1	O=C(/C=N\O)[N-]c1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\[O-])Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	mol21055	O=C(/C=N\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
8.22	OCHEM	2	1	O=C(/C=N\[O-])Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=[NH+]\O)c2)c1,O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	O=C(/C=N\[O-])Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1,O=C(/C=N\O)[N-]c1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1	mol21059	O=C(/C=N\O)Nc1ccc[n+](CCCCCCC[n+]2cccc(NC(=O)/C=N\O)c2)c1
8.09	OCHEM	1	0	Cn1c(=O)c2c(nc3n(CCCN4CC[NH+](c5ccccc5)CC4)ccn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCC[NH+]4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O,Cn1c(=O)c2c([nH+]c3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O	mol19641	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)ccn23)n(C)c1=O
7.55	OCHEM	1	0	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3[nH+]c2n1CCCN1CCN(c2ccccc2)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CC[NH+](c2ccccc2)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCN(c2ccccc2)CC1	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1	mol19638	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2ccccc2)CC1
9.96	OCHEM	0	-1	O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	O=C1[N-][C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol19626	O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
7.61	OCHEM	1	0	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3[nH+]c2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CC[NH+](c2cccc(Cl)c2Cl)CC1	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1	mol19635	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
10.48	OCHEM	0	-1	O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1	O=C1[N-][C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1	mol19629	O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
9.6	OCHEM	0	-1	COc1ccccc1N1CCN(CCCN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1	COc1ccccc1N1CCN(CCCN2C(=O)[N-][C@]3(CCc4ccccc43)C2=O)CC1	mol19628	COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
10.55	OCHEM	0	-1	O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1	O=C1[N-][C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1	mol19624	O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
8.19	OCHEM	1	0	COc1ccccc1[NH+]1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1,COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4[nH+]c23)CC1,COc1ccccc1N1CC[NH+](CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	mol19640	COc1ccccc1N1CCN(CCCn2ccn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
10.93	OCHEM	0	-1	O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1	O=C1[N-][C@@]2(CCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1	mol19625	O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1
8.35	OCHEM	1	0	Cn1c(=O)c2c(nc3n(CCCN4CC[NH+](c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O,Cn1c(=O)c2c([nH+]c3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O	mol19639	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)ccn23)n(C)c1=O
10.32	OCHEM	0	-1	COc1ccccc1N1CCN(CCCN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1	COc1ccccc1N1CCN(CCCN2C(=O)[N-][C@@]3(CCCc4ccccc43)C2=O)CC1	mol19623	COc1ccccc1N1CCN(CCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
10.31	OCHEM	0	-1	O=C1N[C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1	O=C1[N-][C@]2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1	mol19627	O=C1NC2(CCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
8.79	OCHEM	1	0	Cn1c(=O)c2c([nH+]c3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCCN4CC[NH+](c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCC[NH+]4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O	mol19633	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5ccccc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
8.66	OCHEM	1	0	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3[nH+]c2n1CCCN1CCc2ccccc2C1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCc2ccccc2C1	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCc2ccccc2C1	mol19634	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCc2ccccc2C1
8.12	OCHEM	1	0	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3[nH+]c2n1CCCN1CCN(c2cccc(Cl)c2)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CC[NH+](c2cccc(Cl)c2)CC1	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1	mol19636	Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCN1CCN(c2cccc(Cl)c2)CC1
8.44	OCHEM	1	0	COc1ccccc1[NH+]1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1,COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4[nH+]c23)CC1,COc1ccccc1N1CC[NH+](CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	mol19632	COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
7.61	OCHEM	1	0	COc1ccccc1[NH+]1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1,COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4[nH+]c23)CC1,COc1ccccc1N1CC[NH+](CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1	mol19637	COc1ccccc1N1CCN(CCCn2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1
10.41	OCHEM	1	0	Cn1c(=O)c2c([nH+]c3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCC[NH+]4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O	Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O	mol19630	Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O
10.61	OCHEM	1	0	Cn1c(=O)c2c([nH+]c3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCCN4CC[NH+](c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O,Cn1c(=O)c2c(nc3n(CCC[NH+]4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O	mol19631	Cn1c(=O)c2c(nc3n(CCCN4CCN(c5cccc(Cl)c5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
10.9	OCHEM	0	-1	O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1	O=C1[N-][C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1	mol19620	O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCc2ccccc2C1
11.08	OCHEM	0	-1	O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	O=C1[N-][C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol19621	O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
10.8	OCHEM	0	-1	O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1	O=C1[N-][C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1	mol19622	O=C1NC2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
11.4	OCHEM	1	0	NC(=[NH2+])c1ccc(N)cc1,N=C(N)c1ccc([NH3+])cc1	N=C(N)c1ccc(N)cc1	mol19522	N=C(N)c1ccc(N)cc1
12.289999961853	QSARToolbox	1	0	NC(=[NH2+])c1ccc(N)cc1,N=C(N)c1ccc([NH3+])cc1	N=C(N)c1ccc(N)cc1	mol19522	N=C(N)c1ccc(N)cc1
9.1	OCHEM	1	0	Cc1cccc2sc(C(N)=[NH2+])cc12	Cc1cccc2sc(C(=N)N)cc12	mol19523	Cc1cccc2sc(C(=N)N)cc12
7.4	OCHEM	1	0	Nc1[nH]c2ccc(O)cc2[nH+]1,[NH3+]c1nc2cc(O)ccc2[nH]1,[NH3+]c1[nH]c2ccc([O-])cc2[nH+]1	[NH3+]c1nc2cc([O-])ccc2[nH]1,Nc1[nH]c2ccc([O-])cc2[nH+]1,Nc1nc2cc(O)ccc2[nH]1	mol19524	Nc1nc2cc(O)ccc2[nH]1
6.7	OCHEM	1	0	O=C(C1CCN(c2cc[nH+]cc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,O=C(C1CC[NH+](c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,O=C(C1CCN(c2ccncc2F)CC1)N1CC[NH+](S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	O=C(C1CCN(c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	mol17103	O=C(C1CCN(c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
5.8	OCHEM	1	0	O=C(N1CCN(c2cc[nH+]cc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,O=C(N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[NH+](c2ccncc2Cl)CC1,O=C(N1CCN(c2ccncc2Cl)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Cl)cc2)CC1	O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	mol17106	O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
5.8	OCHEM	1	0	O=C(N1CCC(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,O=C(N1CCC(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Cl)cc2)CC1	O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	mol17104	O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
7.1	OCHEM	1	0	C[NH+]1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2	CN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2	mol32205	CN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
6.4	OCHEM	1	0	C[NH+]1CCc2cccc3c2[C@@H]1Oc1ccc2c(c1-3)OCO2	CN1CCc2cccc3c2[C@@H]1Oc1ccc2c(c1-3)OCO2	mol32206	CN1CCc2cccc3c2C1Oc1ccc2c(c1-3)OCO2
8.9	OCHEM	1	0	Nc1c2ccccc2nc2c(C(=O)NCC[NH+]3CCCCC3)cccc12,Nc1c2ccccc2[nH+]c2c(C(=O)NCCN3CCCCC3)cccc12,[NH3+]c1c2ccccc2nc2c(C(=O)NCCN3CCCCC3)cccc12	Nc1c2ccccc2nc2c(C(=O)NCCN3CCCCC3)cccc12	mol18314	Nc1c2ccccc2nc2c(C(=O)NCCN3CCCCC3)cccc12
5.9	OCHEM	2	1	Nc1c2ccccc2[nH+]c2c(C(=O)NCCc3cccc[nH+]3)cccc12,[NH3+]c1c2ccccc2nc2c(C(=O)NCCc3cccc[nH+]3)cccc12,[NH3+]c1c2ccccc2[nH+]c2c(C(=O)NCCc3ccccn3)cccc12	Nc1c2ccccc2nc2c(C(=O)NCCc3cccc[nH+]3)cccc12,[NH3+]c1c2ccccc2nc2c(C(=O)NCCc3ccccn3)cccc12,Nc1c2ccccc2[nH+]c2c(C(=O)NCCc3ccccn3)cccc12	mol18317	Nc1c2ccccc2nc2c(C(=O)NCCc3ccccn3)cccc12
9.1	OCHEM	1	0	NCCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12,Nc1c2ccccc2nc2c(C(=O)NCC[NH3+])cccc12,NCCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12	NCCNC(=O)c1cccc2c(N)c3ccccc3nc12	mol18315	NCCNC(=O)c1cccc2c(N)c3ccccc3nc12
8.6	OCHEM	1	0	CN(C)CCNC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1,CN(C)CCNC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,C[NH+](C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1	CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol18318	CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1
6.7	OCHEM	2	1	[NH3+]c1c2ccccc2nc2c(C(=O)NCC[NH+]3CCOCC3)cccc12,Nc1c2ccccc2[nH+]c2c(C(=O)NCC[NH+]3CCOCC3)cccc12,[NH3+]c1c2ccccc2[nH+]c2c(C(=O)NCCN3CCOCC3)cccc12	[NH3+]c1c2ccccc2nc2c(C(=O)NCCN3CCOCC3)cccc12,Nc1c2ccccc2[nH+]c2c(C(=O)NCCN3CCOCC3)cccc12,Nc1c2ccccc2nc2c(C(=O)NCC[NH+]3CCOCC3)cccc12	mol18316	Nc1c2ccccc2nc2c(C(=O)NCCN3CCOCC3)cccc12
8.5	OCHEM	1	0	[NH3+]c1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12,Nc1c2ccccc2[nH+]c2c(C(=O)NCCNCCO)cccc12,Nc1c2ccccc2nc2c(C(=O)NCC[NH2+]CCO)cccc12	Nc1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12	mol18313	Nc1c2ccccc2nc2c(C(=O)NCCNCCO)cccc12
9.2	OCHEM	1	0	CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12,CC[NH+](CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,CCN(CC)CCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12	CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12	mol18312	CCN(CC)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
7.9	OCHEM	1	0	Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)[nH+]3)cc2C(F)(F)F)CC1,Cc1[nH+]oc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1,Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c([nH+]cn4C)c(C#N)n3)cc2C(F)(F)F)CC1,Cc1noc(C)c1C[NH+]1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	mol17995	Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
5.3	OCHEM	1	0	Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)[nH+]4)cc3C(F)(F)F)CC2)n1,Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)[nH+]1,Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c([nH+]cn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1,Cc1nc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o[nH+]1,Cc1noc(C[NH+]2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1	Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1	mol17998	Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
7.5	OCHEM	1	0	CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)[nH+]3)cc2C(F)(F)F)CC1,CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c([nH+]cn4C)c(C#N)n3)cc2C(F)(F)F)CC1,CN(C)C(=O)C[NH+]1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1	mol17994	CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
6.3	OCHEM	1	0	Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CC[NH+](Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21,Cn1cnc2c(C#N)[nH+]c(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21,Cn1c[nH+]c2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21,Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5[nH+]cco5)CC4)c(C(F)(F)F)c3)cc21	Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21	mol17996	Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
5.6	OCHEM	1	0	Cc1nnc(C[NH+]2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1,Cc1n[nH+]c(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1,Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c([nH+]cn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1,Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)[nH+]4)cc3C(F)(F)F)CC2)o1,Cc1[nH+]nc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1	Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1	mol17997	Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
7.04	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cn2)cc1	mol32207	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1
5.35	OCHEM	0	-1	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)c(C#N)c1	Cc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)c(C#N)c1	mol32208	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)c(C#N)c1
8.2	OCHEM	0	-1	CCOc1cccnc1NS(=O)(=O)c1ccc(N)cc1	CCOc1cccnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32209	CCOc1cccnc1NS(=O)(=O)c1ccc(N)cc1
7.26	OCHEM	0	-1	Cc1cc(Cl)cnc1NS(=O)(=O)c1ccc(N)cc1	Cc1cc(Cl)cnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32210	Cc1cc(Cl)cnc1NS(=O)(=O)c1ccc(N)cc1
8.95	OCHEM	0	-1	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1	Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	mol32211	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1
6.8	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccc2Cl)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccc2Cl)cc1	mol32212	Nc1ccc(S(=O)(=O)Nc2ncccc2Cl)cc1
8.07	OCHEM	0	-1	COc1cccnc1NS(=O)(=O)c1ccc(N)cc1	COc1cccnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32213	COc1cccnc1NS(=O)(=O)c1ccc(N)cc1
5.78	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc(Br)cc2Br)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncc(Br)cc2Br)cc1	mol32214	Nc1ccc(S(=O)(=O)Nc2ncc(Br)cc2Br)cc1
7.19	OCHEM	0	-1	Cc1cc(Br)cnc1NS(=O)(=O)c1ccc(N)cc1	Cc1cc(Br)cnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32215	Cc1cc(Br)cnc1NS(=O)(=O)c1ccc(N)cc1
9.54	OCHEM	0	-1	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol32216	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1
5.25	OCHEM	0	-1	N#Cc1cccnc1NS(=O)(=O)c1ccc(N)cc1	N#Cc1cccnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32217	N#Cc1cccnc1NS(=O)(=O)c1ccc(N)cc1
9.01	OCHEM	0	-1	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)c1	Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol32218	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)c1
9.21	OCHEM	0	-1	CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1	CN(C)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	mol32219	CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1
5.98	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncc(Cl)cc2Cl)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncc(Cl)cc2Cl)cc1	mol32220	Nc1ccc(S(=O)(=O)Nc2ncc(Cl)cc2Cl)cc1
8.74	OCHEM	0	-1	Cc1cccnc1NS(=O)(=O)c1ccc(N)cc1	Cc1cccnc1[N-]S(=O)(=O)c1ccc(N)cc1	mol32221	Cc1cccnc1NS(=O)(=O)c1ccc(N)cc1
5.56	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cn2)cc1	mol32222	Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cn2)cc1
9.2	OCHEM	0	-1	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)n1	Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)n1	mol32223	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)n1
11.1	OCHEM	1	0	Cc1c(NC2=NCCN2)ccc2c1[NH2+]CCO2,Cc1c(NC2=[NH+]CCN2)ccc2c1NCCO2	Cc1c(NC2=NCCN2)ccc2c1NCCO2	mol17834	Cc1c(NC2=NCCN2)ccc2c1NCCO2
9.4	OCHEM	1	0	Cc1c(NC2=NCCN2)ccc2ncc[nH+]c12,Cc1c(NC2=NCCN2)ccc2[nH+]ccnc12,Cc1c(NC2=[NH+]CCN2)ccc2nccnc12	Cc1c(NC2=NCCN2)ccc2nccnc12	mol17835	Cc1c(NC2=NCCN2)ccc2nccnc12
11.3	OCHEM	1	0	Cc1c(NC2=[NH+]CCN2)ccc2c1NCCN2,Cc1c(NC2=NCCN2)ccc2c1NCC[NH2+]2,Cc1c(NC2=NCCN2)ccc2c1[NH2+]CCN2	Cc1c(NC2=NCCN2)ccc2c1NCCN2	mol17836	Cc1c(NC2=NCCN2)ccc2c1NCCN2
8.5	OCHEM	0	-1	C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21	C[C@@H]1NC([N-]CC(F)F)=Nc2ccc(Cl)c(Cl)c21,C[C@@H]1[N-]C(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21	mol21293	C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
8.9	OCHEM	0	-1	C[C@H]1NC(NCC(F)F)=Nc2cccc(Cl)c21	C[C@H]1NC([N-]CC(F)F)=Nc2cccc(Cl)c21,C[C@H]1[N-]C(NCC(F)F)=Nc2cccc(Cl)c21	mol21295	CC1NC(NCC(F)F)=Nc2cccc(Cl)c21
10.7	OCHEM	0	-1	CCCCNC1=Nc2ccccc2[C@@H](C)N1	CCCCNC1=Nc2ccccc2[C@@H](C)[N-]1,CCCC[N-]C1=Nc2ccccc2[C@@H](C)N1	mol21298	CCCCNC1=Nc2ccccc2C(C)N1
8.9	OCHEM	1	0	COc1c(Cl)ccc2c1[C@H](C)NC(NCC(F)F)=[NH+]2	COc1c(Cl)ccc2c1[C@H](C)NC(NCC(F)F)=N2	mol21289	COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2
10.2	OCHEM	0	-1	CC(C)Oc1cccc2c1N=C(NCC(F)F)N[C@H]2C	CC(C)Oc1cccc2c1N=C(NCC(F)F)[N-][C@H]2C,CC(C)Oc1cccc2c1N=C([N-]CC(F)F)N[C@H]2C	mol21290	CC(C)Oc1cccc2c1N=C(NCC(F)F)NC2C
10.8	OCHEM	0	-1	CCNC1=Nc2ccccc2[C@H](C)N1	CCNC1=Nc2ccccc2[C@H](C)[N-]1,CC[N-]C1=Nc2ccccc2[C@H](C)N1	mol21300	CCNC1=Nc2ccccc2C(C)N1
10.2	OCHEM	0	-1	COc1cccc2c1N=C(NCC(F)F)N[C@@H]2C	COc1cccc2c1N=C(NCC(F)F)[N-][C@@H]2C,COc1cccc2c1N=C([N-]CC(F)F)N[C@@H]2C	mol21291	COc1cccc2c1N=C(NCC(F)F)NC2C
9.7	OCHEM	0	-1	C[C@@H]1NC(NCC(F)F)=Nc2ccccc21	C[C@@H]1NC([N-]CC(F)F)=Nc2ccccc21,C[C@@H]1[N-]C(NCC(F)F)=Nc2ccccc21	mol21297	CC1NC(NCC(F)F)=Nc2ccccc21
8.5	OCHEM	0	-1	C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21	C[C@H]1[N-]C(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21,C[C@H]1NC([N-]CC(F)F)=Nc2ccc(Cl)c(Cl)c21	mol21294	CC1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
8.5	OCHEM	0	-1	C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21	C[C@H]1[N-]C(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21,C[C@H]1NC([N-]CC(F)F)=Nc2ccc(Cl)c(Cl)c21	mol21292	C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c21
10.7	OCHEM	0	-1	CCCNC1=Nc2ccccc2[C@H](C)N1	CCCNC1=Nc2ccccc2[C@H](C)[N-]1,CCC[N-]C1=Nc2ccccc2[C@H](C)N1	mol21299	CCCNC1=Nc2ccccc2C(C)N1
9.9	OCHEM	1	0	C[C@H]1NC(N)=[NH+]c2cccc(Cl)c21	C[C@H]1NC(N)=Nc2cccc(Cl)c21	mol21286	CC1NC(N)=Nc2cccc(Cl)c21
7.8	OCHEM	1	0	C[C@@H]1NC(NCC(F)F)=[NH+]c2c(Cl)ccc(Cl)c21	C[C@@H]1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21	mol21288	CC1NC(NCC(F)F)=Nc2c(Cl)ccc(Cl)c21
10.6	OCHEM	0	-1	CNC1=Nc2ccccc2[C@@H](C)N1	CNC1=Nc2ccccc2[C@@H](C)[N-]1,C[N-]C1=Nc2ccccc2[C@@H](C)N1	mol21287	CNC1=Nc2ccccc2C(C)N1
10.5	OCHEM	1	0	C[C@H]1NC(N)=[NH+]c2ccccc21	C[C@H]1NC(N)=Nc2ccccc21	mol21301	CC1NC(N)=Nc2ccccc21
9.2	OCHEM	0	-1	C[C@@H]1NC(NCC(F)(F)F)=Nc2ccccc21	C[C@@H]1NC([N-]CC(F)(F)F)=Nc2ccccc21,C[C@@H]1[N-]C(NCC(F)(F)F)=Nc2ccccc21	mol21296	CC1NC(NCC(F)(F)F)=Nc2ccccc21
8.1	OCHEM	1	0	COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc([NH3+])c2cc1OC,COc1cc2nc([NH+](C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC,COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)[nH+]c(N)c2cc1OC,COc1cc2[nH+]c(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	mol18340	COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
6.9	OCHEM	1	0	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc([NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc([NH3+])c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	mol17470	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
6.5	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc([NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc([NH3+])c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC	mol17470	COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
10.5	OCHEM	1	0	N=C(N)Nc1ccc(Cc2ccc(NC(N)=[NH2+])cc2)cc1	N=C(N)Nc1ccc(Cc2ccc(NC(=N)N)cc2)cc1	mol18334	N=C(N)Nc1ccc(Cc2ccc(NC(=N)N)cc2)cc1
9.8	OCHEM	1	0	c1cc(NC2=NCCN2)ccc1Cc1ccc(NC2=[NH+]CCN2)cc1	c1cc(NC2=NCCN2)ccc1Cc1ccc(NC2=NCCN2)cc1	mol18337	c1cc(NC2=NCCN2)ccc1Cc1ccc(NC2=NCCN2)cc1
9.9	OCHEM	1	0	c1cc([NH2+]c2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1,c1cc(Nc2ccc(NC3=[NH+]CCN3)cc2)ccc1NC1=NCCN1	c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1	mol18339	c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1
10.8	OCHEM	1	0	N=C(N)Nc1ccc(Nc2ccc(NC(N)=[NH2+])cc2)cc1,N=C(N)Nc1ccc([NH2+]c2ccc(NC(=N)N)cc2)cc1	N=C(N)Nc1ccc(Nc2ccc(NC(=N)N)cc2)cc1	mol18336	N=C(N)Nc1ccc(Nc2ccc(NC(=N)N)cc2)cc1
9.4	OCHEM	2	1	NC(=[NH2+])Nc1ccc(C(=O)c2ccc(NC(N)=[NH2+])cc2)cc1	N=C(N)Nc1ccc(C(=O)c2ccc(NC(N)=[NH2+])cc2)cc1	mol18335	N=C(N)Nc1ccc(C(=O)c2ccc(NC(=N)N)cc2)cc1
7.1	OCHEM	1	0	COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)[nH+]c(N)c2cc1OC,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc([NH3+])c2cc1OC,COc1cc2nc([NH+]3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	mol17491	COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
8.6	OCHEM	2	1	O=C(c1ccc(NC2=[NH+]CCN2)cc1)c1ccc(NC2=[NH+]CCN2)cc1	O=C(c1ccc(NC2=NCCN2)cc1)c1ccc(NC2=[NH+]CCN2)cc1	mol18338	O=C(c1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1
7.5	OCHEM	1	0	COc1ccc([C@@]2(F)C[C@@H]2[NH3+])cc1	COc1ccc([C@@]2(F)C[C@@H]2N)cc1	mol21138	COc1ccc([C@@]2(F)C[C@@H]2N)cc1
7.19	OCHEM	1	0	[NH3+][C@H]1C[C@]1(F)c1ccc(Cl)cc1	N[C@H]1C[C@]1(F)c1ccc(Cl)cc1	mol21146	N[C@H]1C[C@]1(F)c1ccc(Cl)cc1
6.98	OCHEM	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccccc1	N[C@@H]1C[C@]1(F)c1ccccc1	mol21147	N[C@@H]1C[C@]1(F)c1ccccc1
7.41	OCHEM	1	0	Cc1ccc([C@@]2(F)C[C@@H]2[NH3+])cc1	Cc1ccc([C@@]2(F)C[C@@H]2N)cc1	mol21140	Cc1ccc([C@@]2(F)C[C@@H]2N)cc1
6.6	OCHEM	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1	N[C@@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1	mol21141	N[C@@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
6.88	OCHEM	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccc(F)cc1	N[C@@H]1C[C@]1(F)c1ccc(F)cc1	mol21143	N[C@@H]1C[C@]1(F)c1ccc(F)cc1
7.2	OCHEM	1	0	[NH3+][C@H]1C[C@@]1(F)c1ccccc1	N[C@H]1C[C@@]1(F)c1ccccc1	mol21136	N[C@H]1C[C@@]1(F)c1ccccc1
7.31	OCHEM	1	0	[NH3+][C@H]1C[C@]1(F)c1ccc(F)cc1	N[C@H]1C[C@]1(F)c1ccc(F)cc1	mol21144	N[C@H]1C[C@]1(F)c1ccc(F)cc1
7.04	OCHEM	1	0	Cc1ccc([C@@]2(F)C[C@H]2[NH3+])cc1	Cc1ccc([C@@]2(F)C[C@H]2N)cc1	mol21139	Cc1ccc([C@@]2(F)C[C@H]2N)cc1
7.0	OCHEM	1	0	[NH3+][C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1	N[C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1	mol21142	N[C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
7.4	OCHEM	1	0	COc1ccc([C@@]2(F)C[C@@H]2[NH3+])cc1OC	COc1ccc([C@@]2(F)C[C@@H]2N)cc1OC	mol21137	COc1ccc([C@@]2(F)C[C@@H]2N)cc1OC
6.81	OCHEM	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccc(Cl)cc1	N[C@@H]1C[C@]1(F)c1ccc(Cl)cc1	mol21145	N[C@@H]1C[C@]1(F)c1ccc(Cl)cc1
7.35	OCHEM	1	0	[NH3+][C@H]1C[C@]1(F)c1ccccc1	N[C@H]1C[C@]1(F)c1ccccc1	mol21148	N[C@H]1C[C@]1(F)c1ccccc1
8.47	OCHEM	1	0	[NH3+][C@@H]1C[C@@H]1c1ccccc1	N[C@@H]1C[C@@H]1c1ccccc1	mol21149	N[C@@H]1C[C@@H]1c1ccccc1
5.8	OCHEM	1	0	[NH3+][C@]1(c2ccccc2)C[C@]1(F)c1ccccc1	N[C@]1(c2ccccc2)C[C@]1(F)c1ccccc1	mol21135	N[C@]1(c2ccccc2)C[C@]1(F)c1ccccc1
7.7	OCHEM	1	0	CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1,CCCN1CC[NH+](c2cccc([N+](=O)[O-])c2)CC1	CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1	mol21588	CCCN1CCN(c2cccc([N+](=O)[O-])c2)CC1
7.83	OCHEM	1	0	CCCN1CC[NH+](c2ccc(Cl)cc2)CC1,CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1	CCCN1CCN(c2ccc(Cl)cc2)CC1	mol21583	CCCN1CCN(c2ccc(Cl)cc2)CC1
7.59	OCHEM	1	0	CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1,CCCN1CC[NH+](c2ccc([N+](=O)[O-])cc2)CC1	CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	mol21589	CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
7.92	OCHEM	1	0	CCCN1CC[NH+](c2ccc(C)cc2)CC1,CCC[NH+]1CCN(c2ccc(C)cc2)CC1	CCCN1CCN(c2ccc(C)cc2)CC1	mol21574	CCCN1CCN(c2ccc(C)cc2)CC1
7.84	OCHEM	1	0	CCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1,CCCN1CC[NH+](c2ccc(C(F)(F)F)cc2)CC1	CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1	mol21586	CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
7.81	OCHEM	1	0	CCCN1CC[NH+](c2cccc(C(F)(F)F)c2)CC1,CCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1	CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol21585	CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
7.82	OCHEM	1	0	CCCN1CC[NH+](c2cccc(O)c2)CC1,CCC[NH+]1CCN(c2cccc(O)c2)CC1,CCC[NH+]1CC[NH+](c2cccc([O-])c2)CC1	CCCN1CC[NH+](c2cccc([O-])c2)CC1,CCC[NH+]1CCN(c2cccc([O-])c2)CC1,CCCN1CCN(c2cccc(O)c2)CC1	mol21579	CCCN1CCN(c2cccc(O)c2)CC1
7.86	OCHEM	1	0	CCCN1CC[NH+](c2cccc(OC)c2)CC1,CCC[NH+]1CCN(c2cccc(OC)c2)CC1	CCCN1CCN(c2cccc(OC)c2)CC1	mol21576	CCCN1CCN(c2cccc(OC)c2)CC1
7.78	OCHEM	1	0	CCCN1CC[NH+](c2ccc(C#N)cc2)CC1,CCC[NH+]1CCN(c2ccc(C#N)cc2)CC1	CCCN1CCN(c2ccc(C#N)cc2)CC1	mol21592	CCCN1CCN(c2ccc(C#N)cc2)CC1
7.88	OCHEM	1	0	CCC[NH+]1CCN(c2ccc(OC)cc2)CC1,CCCN1CC[NH+](c2ccc(OC)cc2)CC1	CCCN1CCN(c2ccc(OC)cc2)CC1	mol21577	CCCN1CCN(c2ccc(OC)cc2)CC1
7.83	OCHEM	1	0	CCCN1CC[NH+](c2cccc(C)c2)CC1,CCC[NH+]1CCN(c2cccc(C)c2)CC1	CCCN1CCN(c2cccc(C)c2)CC1	mol21573	CCCN1CCN(c2cccc(C)c2)CC1
8.14	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2C(N)=O)CC1,CCCN1CC[NH+](c2ccccc2C(N)=O)CC1	CCCN1CCN(c2ccccc2C(N)=O)CC1	mol21593	CCCN1CCN(c2ccccc2C(N)=O)CC1
8.39	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2C)CC1,CCCN1CC[NH+](c2ccccc2C)CC1	CCCN1CCN(c2ccccc2C)CC1	mol21572	CCCN1CCN(c2ccccc2C)CC1
7.92	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2C#N)CC1,CCCN1CC[NH+](c2ccccc2C#N)CC1	CCCN1CCN(c2ccccc2C#N)CC1	mol21590	CCCN1CCN(c2ccccc2C#N)CC1
7.76	OCHEM	1	0	CCC[NH+]1CCN(c2cccc(C(N)=O)c2)CC1,CCCN1CC[NH+](c2cccc(C(N)=O)c2)CC1	CCCN1CCN(c2cccc(C(N)=O)c2)CC1	mol21594	CCCN1CCN(c2cccc(C(N)=O)c2)CC1
8.29	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2OC)CC1,CCCN1CC[NH+](c2ccccc2OC)CC1	CCCN1CCN(c2ccccc2OC)CC1	mol21575	CCCN1CCN(c2ccccc2OC)CC1
8.18000030517578	QSARToolbox	1	0	CCC[NH+]1CCN(c2ccccc2OC)CC1,CCCN1CC[NH+](c2ccccc2OC)CC1	CCCN1CCN(c2ccccc2OC)CC1	mol21575	CCCN1CCN(c2ccccc2OC)CC1
8.285	AttenGpKa training set	1	0	CCC[NH+]1CCN(c2ccccc2OC)CC1,CCCN1CC[NH+](c2ccccc2OC)CC1	CCCN1CCN(c2ccccc2OC)CC1	mol21575	CCCN1CCN(c2ccccc2OC)CC1
8.07	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2Cl)CC1,CCCN1CC[NH+](c2ccccc2Cl)CC1	CCCN1CCN(c2ccccc2Cl)CC1	mol21581	CCCN1CCN(c2ccccc2Cl)CC1
7.67	OCHEM	1	0	CCC[NH+]1CCN(c2cccc(C#N)c2)CC1,CCCN1CC[NH+](c2cccc(C#N)c2)CC1	CCCN1CCN(c2cccc(C#N)c2)CC1	mol21591	CCCN1CCN(c2cccc(C#N)c2)CC1
7.96	OCHEM	1	0	CCCN1CC[NH+](c2ccccc2)CC1,CCC[NH+]1CCN(c2ccccc2)CC1	CCCN1CCN(c2ccccc2)CC1	mol21571	CCCN1CCN(c2ccccc2)CC1
7.78999996185303	QSARToolbox	1	0	CCCN1CC[NH+](c2ccccc2)CC1,CCC[NH+]1CCN(c2ccccc2)CC1	CCCN1CCN(c2ccccc2)CC1	mol21571	CCCN1CCN(c2ccccc2)CC1
7.925	AttenGpKa training set	1	0	CCCN1CC[NH+](c2ccccc2)CC1,CCC[NH+]1CCN(c2ccccc2)CC1	CCCN1CCN(c2ccccc2)CC1	mol21571	CCCN1CCN(c2ccccc2)CC1
8.05	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2O)CC1,CCCN1CC[NH+](c2ccccc2O)CC1,CCC[NH+]1CC[NH+](c2ccccc2[O-])CC1	CCCN1CC[NH+](c2ccccc2[O-])CC1,CCC[NH+]1CCN(c2ccccc2[O-])CC1,CCCN1CCN(c2ccccc2O)CC1	mol21578	CCCN1CCN(c2ccccc2O)CC1
8.8	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2C(F)(F)F)CC1,CCCN1CC[NH+](c2ccccc2C(F)(F)F)CC1	CCCN1CCN(c2ccccc2C(F)(F)F)CC1	mol21584	CCCN1CCN(c2ccccc2C(F)(F)F)CC1
7.84	OCHEM	1	0	CCCN1CC[NH+](c2ccc(C(N)=O)cc2)CC1,CCC[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1	CCCN1CCN(c2ccc(C(N)=O)cc2)CC1	mol21595	CCCN1CCN(c2ccc(C(N)=O)cc2)CC1
7.83	OCHEM	1	0	CCC[NH+]1CCN(c2cccc(Cl)c2)CC1,CCCN1CC[NH+](c2cccc(Cl)c2)CC1	CCCN1CCN(c2cccc(Cl)c2)CC1	mol21582	CCCN1CCN(c2cccc(Cl)c2)CC1
7.94	OCHEM	1	0	CCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1,CCCN1CC[NH+](c2ccccc2[N+](=O)[O-])CC1	CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1	mol21587	CCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
7.92	OCHEM	1	0	CCC[NH+]1CCN(c2ccc(O)cc2)CC1,CCC[NH+]1CC[NH+](c2ccc([O-])cc2)CC1,CCCN1CC[NH+](c2ccc(O)cc2)CC1	CCC[NH+]1CCN(c2ccc([O-])cc2)CC1,CCCN1CC[NH+](c2ccc([O-])cc2)CC1,CCCN1CCN(c2ccc(O)cc2)CC1	mol21580	CCCN1CCN(c2ccc(O)cc2)CC1
8.7	OCHEM	-1	-2	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
8.56	OCHEM	-1	-2	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
8.75	Baltruschat ChEMBL	-1	-2	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.46000003814697	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.69999980926514	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
9.27999973297119	QSARToolbox	-2	-3	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
8.72000026702881	QSARToolbox	-1	-2	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-]	mol674	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
7.62	OCHEM	0	-1	C[N+](C)=c1ccc2c(-c3ccccc3C(=O)O)c3ccc4cc([O-])ccc4c3oc-2c1,C[N+](C)=c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc4cc(O)ccc4c3oc-2c1	C[N+](C)=c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc4cc([O-])ccc4c3oc-2c1	mol16173	C[N+](C)=c1ccc2c(-c3ccccc3C(=O)O)c3ccc4cc(O)ccc4c3oc-2c1
7.9	OCHEM	0	-1	C[NH+](C)c1ccc2c(c1)Oc1c(ccc3cc([O-])ccc13)[C@]21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)[C@]21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	CN(C)c1ccc2c(c1)Oc1c(ccc3cc([O-])ccc13)[C@]21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol16172	CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
7.38	OCHEM	0	-1	CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)[C@]21OC(=O)c2c(F)c(F)c(F)c(F)c21,C[NH+](C)c1ccc2c(c1)Oc1c(ccc3cc([O-])ccc13)[C@]21OC(=O)c2c(F)c(F)c(F)c(F)c21	CN(C)c1ccc2c(c1)Oc1c(ccc3cc([O-])ccc13)[C@]21OC(=O)c2c(F)c(F)c(F)c(F)c21	mol16174	CN(C)c1ccc2c(c1)Oc1c(ccc3cc(O)ccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21
2.0	OCHEM	1	0	Cc1nc(OC(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=[OH+],Cc1nc(OC(F)F)ccc1Nc1[nH+]c(Cl)cn([C@H](C)C2CC2)c1=O,Cc1nc(OC(F)F)ccc1[NH2+]c1nc(Cl)cn([C@H](C)C2CC2)c1=O,Cc1[nH+]c(OC(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O	Cc1nc(OC(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O	mol32224	Cc1nc(OC(F)F)ccc1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
3.2	OCHEM	1	0	COc1ccc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1,COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]1,COc1ccc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1	COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1	mol20845	COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
2.0	OCHEM	1	0	COc1ccc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1,COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)[nH+]1,COc1ccc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1,COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=[OH+])c(C(F)(F)F)n1	COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1	mol32225	COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
2.0	OCHEM	1	0	Cc1cc(OC(F)F)[nH+]c(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O,Cc1cc(OC(F)F)nc(C)c1Nc1[nH+]c(Cl)cn([C@H](C)C2CC2)c1=O,Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=[OH+],Cc1cc(OC(F)F)nc(C)c1[NH2+]c1nc(Cl)cn([C@H](C)C2CC2)c1=O	Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O	mol32226	Cc1cc(OC(F)F)nc(C)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O
7.9	OCHEM	1	0	Cc1cc(C)c([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1,Cc1cc(C)c(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1,Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]1	Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1	mol20847	Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
3.6	OCHEM	1	0	COc1nc(C)c(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)cc1C,COc1[nH+]c(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C,COc1nc(C)c([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C	COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C	mol20848	COc1nc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C
3.8	OCHEM	1	0	COc1cc(C)c(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1,COc1cc(C)c([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1,COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]1	COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1	mol20846	COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1
2.0	OCHEM	1	0	Cc1cc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F,Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]c1OC(F)F,Cc1cc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F,Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=[OH+])c(C)nc1OC(F)F	Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F	mol32227	Cc1cc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)nc1OC(F)F
8.7	OCHEM	1	0	Clc1cccc(Cl)c1/C=N/[NH+]=c1ccn(CCCc2ccccc2)cc1,Clc1cccc(Cl)c1/C=[NH+]/N=c1ccn(CCCc2ccccc2)cc1	Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1	mol18536	Clc1cccc(Cl)c1/C=N/N=c1ccn(CCCc2ccccc2)cc1
7.1	OCHEM	1	0	Clc1cccc(Cl)c1CO/[NH+]=C/C1CCN(CCCc2ccccc2)CC1,Clc1cccc(Cl)c1CO/N=C/C1CC[NH+](CCCc2ccccc2)CC1	Clc1cccc(Cl)c1CO/N=C/C1CCN(CCCc2ccccc2)CC1	mol18535	Clc1cccc(Cl)c1CO/N=C/C1CCN(CCCc2ccccc2)CC1
5.7	OCHEM	1	0	Clc1cccc(Cl)c1CO[NH+]=C1CCN(CCCc2ccccc2)CC1,Clc1cccc(Cl)c1CON=C1CC[NH+](CCCc2ccccc2)CC1	Clc1cccc(Cl)c1CON=C1CCN(CCCc2ccccc2)CC1	mol18537	Clc1cccc(Cl)c1CON=C1CCN(CCCc2ccccc2)CC1
5.6	OCHEM	0	-1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](F)[P@](=O)(O)O1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](F)[P@](=O)([O-])O1	mol19138	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)P(=O)(O)O1
6.48	OCHEM	0	-1	CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@@](O)(=S)O1	""	mol19139	CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
6.48000001907349	QSARToolbox	0	-1	CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@@](O)(=S)O1	""	mol19139	CCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
4.62	OCHEM	0	-1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)[P@](=O)(O)O1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)[P@](=O)([O-])O1	mol19137	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)P(=O)(O)O1
6.58	OCHEM	0	-1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@@](=O)(O)O1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@@](=O)([O-])O1	mol19136	CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(=O)(O)O1
5.42	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc([N+](=O)[O-])cc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc([N+](=O)[O-])cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)cc1	mol18590	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)cc1
6.09	OCHEM	1	0	COc1cc(Nc2c3ccccc3nc3[nH+]cccc23)ccc1NS(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1[NH2+]S(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3ncccc23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O	mol21602	COc1cc(Nc2c3ccccc3nc3ncccc23)ccc1NS(C)(=O)=O
5.84	OCHEM	1	0	COc1cc(Nc2c3ccccc3nc3ccncc23)ccc1[NH2+]S(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3cc[nH+]cc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3ccncc23)ccc1NS(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O	mol21600	COc1cc(Nc2c3ccccc3nc3ccncc23)ccc1NS(C)(=O)=O
5.72	OCHEM	1	0	COc1cc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1[NH2+]S(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O	mol21605	COc1cc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)ccc1NS(C)(=O)=O
5.63	OCHEM	1	0	COc1cc([NH2+]c2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1[NH2+]S(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O	mol21604	COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O
4.98	OCHEM	1	0	COc1cc([NH2+]c2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1[NH2+]S(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O	mol21603	COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O
7.19	OCHEM	1	0	COc1cc(Nc2c3ccccc3nc3cccnc23)ccc1[NH2+]S(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3cccnc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3ccc[nH+]c23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O	mol21599	COc1cc(Nc2c3ccccc3nc3cccnc23)ccc1NS(C)(=O)=O
5.05	OCHEM	1	0	COc1cc(Nc2c3ccccc3[nH+]c3c([N+](=O)[O-])cccc23)ccc1NS(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3c([N+](=O)[O-])cccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)ccc1[NH2+]S(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)ccc1NS(C)(=O)=O	mol21606	COc1cc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)ccc1NS(C)(=O)=O
4.79	OCHEM	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cccc([N+](=O)[O-])c23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cccc([N+](=O)[O-])c23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)cc1	mol21344	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)cc1
5.93	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)cc1	mol21330	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)cc1
5.53	OCHEM	1	0	COc1cc(Nc2c3ccccc3nc3c[nH+]ccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3cnccc23)ccc1[NH2+]S(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3[nH+]c3cnccc23)ccc1NS(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O	mol21601	COc1cc(Nc2c3ccccc3nc3cnccc23)ccc1NS(C)(=O)=O
5.73	OCHEM	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccncc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc[nH+]cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccncc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccncc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccncc23)cc1	mol21325	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccncc23)cc1
5.52	OCHEM	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol18602	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
6.9	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc[nH+]c23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cccnc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cccnc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cccnc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccnc23)cc1	mol21316	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccnc23)cc1
4.88	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c([N+](=O)[O-])cccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c([N+](=O)[O-])cccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)cc1	mol21317	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c([N+](=O)[O-])cccc23)cc1
7.19	OCHEM	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol17664	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
9.8	OCHEM	0	-1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1	CS(=O)(=O)[N-]c1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1	mol18611	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1
7.15	OCHEM	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(N)cc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc([NH3+])cc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(N)cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccc(N)cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N)cc23)cc1	mol18587	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(N)cc23)cc1
3.68	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1	mol19923	CS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1
5.32	OCHEM	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c[nH+]ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cnccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cnccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cnccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cnccc23)cc1	mol18621	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cnccc23)cc1
6.54	OCHEM	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
6.78000020980835	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
6.53999996185303	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
10.5500001907349	QSARToolbox	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-]	mol20943	C[S+](C)CC(=O)/C=N/O
7.46	OCHEM	0	-1	CS(=O)(=O)CC(=O)/C=N/O	CS(=O)(=O)CC(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
11.1000003814697	QSARToolbox	-1	-2	CS(=O)(=O)CC(=O)/C=N/[O-]	CS(=O)(=O)[CH-]C(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
7.46000003814697	QSARToolbox	0	-1	CS(=O)(=O)CC(=O)/C=N/O	CS(=O)(=O)CC(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
11.1	AttenGpKa training set	-1	-2	CS(=O)(=O)CC(=O)/C=N/[O-]	CS(=O)(=O)[CH-]C(=O)/C=N/[O-]	mol20941	CS(=O)(=O)CC(=O)/C=N/O
8.16	OCHEM	0	-1	CSCC(=O)/C=N/O	CSCC(=O)/C=N/[O-]	mol20942	CSCC(=O)/C=N/O
8.15999984741211	QSARToolbox	0	-1	CSCC(=O)/C=N/O	CSCC(=O)/C=N/[O-]	mol20942	CSCC(=O)/C=N/O
7.74	OCHEM	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
12.2299995422363	QSARToolbox	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
7.73999977111816	QSARToolbox	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
12.23	AttenGpKa training set	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
5.6	OCHEM	1	0	C[NH+](CC#CCN1CCCC1=O)CCBr	CN(CC#CCN1CCCC1=O)CCBr	mol16099	CN(CC#CCN1CCCC1=O)CCBr
8.75	OCHEM	0	-1	CCCNC(=O)Cn1cccc(O)c1=O	CCCNC(=O)Cn1cccc([O-])c1=O	mol16223	CCCNC(=O)Cn1cccc(O)c1=O
8.46	AttenGpKa training set	0	-1	CCCNC(=O)Cn1cccc(O)c1=O	CCCNC(=O)Cn1cccc([O-])c1=O	mol16223	CCCNC(=O)Cn1cccc(O)c1=O
8.7	OCHEM	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
5.82000017166138	QSARToolbox	1	0	O=C(Cn1cccc(O)c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
5.99	AttenGpKa training set	1	0	O=C(Cn1cccc(O)c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
8.13	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
8.69	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
9.25	AttenGpKa training set	0	-1	O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O	O=C(Cn1cccc([O-])c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O,O=C(Cn1cccc([O-])c1=O)NCC[NH+](CCNC(=O)Cn1cccc([O-])c1=O)CCNC(=O)Cn1cccc(O)c1=O	mol16222	O=C(Cn1cccc(O)c1=O)NCCN(CCNC(=O)Cn1cccc(O)c1=O)CCNC(=O)Cn1cccc(O)c1=O
5.02	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1N(C)c1nn[nH]n1	Cc1cc([N+](=O)[O-])ccc1N(C)c1nn[n-]n1	mol20342	Cc1cc([N+](=O)[O-])ccc1N(C)c1nn[nH]n1
1.37	OCHEM	2	1	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[NH2+]c1n[nH][nH+]n1,Cc1ccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH][nH+]n1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[NH2+]c1n[nH]n[nH+]1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[NH2+]c1nn[nH][nH+]1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1[nH+]n[nH][nH+]1,Cc1ccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH][nH+]1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH][nH+][nH+]1,Cc1ccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH]n[nH+]1,Cc1ccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[NH2+]c1nn[nH]n1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH+][nH][nH+]1	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH][nH+]1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH][nH+]n1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1n[nH]n[nH+]1,Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1[NH2+]c1nn[nH]n1,Cc1ccc(NC(=O)N[C@@H]2[NH+]=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1	mol21259	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
5.53	OCHEM	0	-1	O=[N+]([O-])c1ccc(CNc2nn[nH]n2)cc1	O=[N+]([O-])c1ccc(CNc2nn[n-]n2)cc1	mol20340	O=[N+]([O-])c1ccc(CNc2nn[nH]n2)cc1
4.23	OCHEM	0	-1	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1	O=[N+]([O-])c1ccc(Nc2nn[n-]n2)cc1	mol20341	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1
4.64400005340576	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1	O=[N+]([O-])c1ccc(Nc2nn[n-]n2)cc1	mol20341	O=[N+]([O-])c1ccc(Nc2nn[nH]n2)cc1
5.1	OCHEM	0	-1	CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21	CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[n-]n3)c2)N=C(c2ccccc2)c2ccccc21	mol21260	CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
5.7	OCHEM	0	-1	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[n-]n1	mol21263	Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
4.46	OCHEM	0	-1	Cc1cc([N+](=O)[O-])ccc1Nc1nn[nH]n1	Cc1cc([N+](=O)[O-])ccc1Nc1nn[n-]n1	mol20337	Cc1cc([N+](=O)[O-])ccc1Nc1nn[nH]n1
5.9	OCHEM	0	-1	CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21	CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[n-]n3)c2)N=C(c2ccccc2)c2ccccc21	mol21261	CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
4.46	OCHEM	0	-1	CN(c1ccc([N+](=O)[O-])cc1)c1nn[nH]n1	CN(c1ccc([N+](=O)[O-])cc1)c1nn[n-]n1	mol20338	CN(c1ccc([N+](=O)[O-])cc1)c1nn[nH]n1
4.8	OCHEM	0	-1	CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21	CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[n-]n2)CC3)N=C(c2ccccc2)c2ccccc21	mol21262	CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21
4.02	OCHEM	0	-1	O=[N+]([O-])c1ccc2c(c1)CCN2c1nn[nH]n1	O=[N+]([O-])c1ccc2c(c1)CCN2c1nn[n-]n1	mol20339	O=[N+]([O-])c1ccc2c(c1)CCN2c1nn[nH]n1
2.81	OCHEM	0	-1	O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1,O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(S(=O)(=O)[NH+]2CCOCC2)c1	O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	mol20931	O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
3.12	OCHEM	0	-1	COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1,COc1ccc(NC(=O)c2cccc(S(=O)(=O)[NH+]3CCOCC3)c2)c(C(=O)[O-])c1	COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)[O-])c1	mol20933	COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1
2.92	OCHEM	0	-1	O=C(Nc1ccc(F)cc1C(=O)[O-])c1cccc(S(=O)(=O)[NH+]2CCOCC2)c1,O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1	O=C(Nc1ccc(F)cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	mol20932	O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
2.79	OCHEM	0	-1	O=C(Nc1ccc(Br)cc1C(=O)[O-])c1cccc(S(=O)(=O)[NH+]2CCOCC2)c1,O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1	O=C(Nc1ccc(Br)cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	mol20930	O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
3.36	OCHEM	0	-1	Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1,Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[NH+]3CCOCC3)c2)c(C(=O)[O-])c1	Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)[O-])c1	mol20934	Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C(=O)O)c1
3.44	OCHEM	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)[O-])c1cccc(S(=O)(=O)[NH+]2CCOCC2)c1,O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1	O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	mol20929	O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
3.18	OCHEM	0	-1	O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1,O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)[NH+]2CCOCC2)c1	O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	mol20928	O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1
2.56	OCHEM	0	-1	N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1,N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)[NH+]3CCOCC3)cc2)c(C(=O)[O-])c1	N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)[O-])c1	mol20935	N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1
7.22	OCHEM	1	0	COCCNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)C2	COCCNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)C2	mol19430	COCCNC(=O)c1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2
7.16	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)C3	mol19432	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1ccccc1)C3
7.26	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(N)=O)cn2c1C)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(c(C(N)=O)cn2c1C)CC[C@H](c1ccccc1)C3	mol19433	Cc1nc2c3c(c(C(N)=O)cn2c1C)CCC(c1ccccc1)C3
7.2	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@H](c1ccccc1)C3	mol19429	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CCC(c1ccccc1)C3
7.79	OCHEM	1	0	COCc1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)C2	COCc1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)C2	mol19427	COCc1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2
7.22	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)NCCO)cn2c1C)CC[C@@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)NCCO)cn2c1C)CC[C@@H](c1ccccc1)C3	mol19431	Cc1nc2c3c(c(C(=O)NCCO)cn2c1C)CCC(c1ccccc1)C3
7.05	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@H](c1ccccc1)C3	mol19428	Cc1nc2c3c(c(C(=O)N4CCOCC4)cn2c1C)CCC(c1ccccc1)C3
6.32	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@H](c1ccccc1)C3	mol19424	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CCC(c1ccccc1)C3
6.0	OCHEM	1	0	Cc1[nH+]c2c3c(ccn2c1CC#N)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(ccn2c1CC#N)CC[C@@H](c1ccccc1)O3	mol18026	Cc1nc2c3c(ccn2c1CC#N)CCC(c1ccccc1)O3
5.11	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@H](c1ccccc1)C3	mol19425	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CCC(c1ccccc1)C3
6.67	OCHEM	1	0	Cc1cn2cc(C(=O)N(C)C)c3c(c2[nH+]1)C[C@H](c1ccccc1)CC3	Cc1cn2cc(C(=O)N(C)C)c3c(c2n1)C[C@H](c1ccccc1)CC3	mol19426	Cc1cn2cc(C(=O)N(C)C)c3c(c2n1)CC(c1ccccc1)CC3
8.05	OCHEM	1	0	Cc1[nH+]c2c3c(ccn2c1C)CC[C@H](c1ccccc1)C3	Cc1nc2c3c(ccn2c1C)CC[C@H](c1ccccc1)C3	mol19434	Cc1nc2c3c(ccn2c1C)CCC(c1ccccc1)C3
7.63	OCHEM	1	0	Cc1cn2ccc3c(c2[nH+]1)C[C@H](c1ccccc1)CC3	Cc1cn2ccc3c(c2n1)C[C@H](c1ccccc1)CC3	mol19423	Cc1cn2ccc3c(c2n1)CC(c1ccccc1)CC3
13.55	OCHEM	-1	-2	C#CCOC(=O)Nc1cc(Cl)ccc1[O-]	C#CCOC(=O)[N-]c1cc(Cl)ccc1[O-]	mol17793	C#CCOC(=O)Nc1cc(Cl)ccc1O
10.21	OCHEM	0	-1	COc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1	COc1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1	mol17796	COc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1
14.16	OCHEM	-1	-2	CC#CCOC(=O)Nc1cc(Cl)ccc1[O-]	CC#CCOC(=O)[N-]c1cc(Cl)ccc1[O-]	mol17789	CC#CCOC(=O)Nc1cc(Cl)ccc1O
14.31	OCHEM	-1	-2	O=C(Nc1cc(Cl)ccc1[O-])OCCCl	O=C([N-]c1cc(Cl)ccc1[O-])OCCCl	mol17788	O=C(Nc1cc(Cl)ccc1O)OCCCl
12.65	OCHEM	-1	-2	O=C(Nc1cc(Cl)ccc1[O-])OCC(Cl)(Cl)Cl	O=C([N-]c1cc(Cl)ccc1[O-])OCC(Cl)(Cl)Cl	mol17802	O=C(Nc1cc(Cl)ccc1O)OCC(Cl)(Cl)Cl
8.97	OCHEM	0	-1	O=C(Nc1cc(Cl)ccc1O)Oc1cccc(C(F)(F)F)c1	O=C(Nc1cc(Cl)ccc1[O-])Oc1cccc(C(F)(F)F)c1	mol17794	O=C(Nc1cc(Cl)ccc1O)Oc1cccc(C(F)(F)F)c1
12.4	OCHEM	-1	-2	O=C(Nc1cc(Cl)ccc1[O-])OCC(F)(F)F	O=C([N-]c1cc(Cl)ccc1[O-])OCC(F)(F)F	mol17797	O=C(Nc1cc(Cl)ccc1O)OCC(F)(F)F
10.4	OCHEM	0	-1	O=C(Nc1cc(Cl)ccc1O)OCC(Cl)Cl	O=C(Nc1cc(Cl)ccc1[O-])OCC(Cl)Cl	mol17786	O=C(Nc1cc(Cl)ccc1O)OCC(Cl)Cl
10.4	OCHEM	0	-1	[NH3+]c1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1,Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1	Nc1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1	mol17790	Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1
9.02	OCHEM	0	-1	O=C(Nc1cc(Cl)ccc1O)Oc1cccc(Cl)c1	O=C(Nc1cc(Cl)ccc1[O-])Oc1cccc(Cl)c1	mol17791	O=C(Nc1cc(Cl)ccc1O)Oc1cccc(Cl)c1
15.54	OCHEM	-1	-2	COC(=O)Nc1cc(Cl)ccc1[O-]	COC(=O)[N-]c1cc(Cl)ccc1[O-]	mol17792	COC(=O)Nc1cc(Cl)ccc1O
9.38	OCHEM	0	-1	CC(=O)Nc1cccc(OC(=O)Nc2cc(Cl)ccc2O)c1	CC(=O)Nc1cccc(OC(=O)Nc2cc(Cl)ccc2[O-])c1	mol17801	CC(=O)Nc1cccc(OC(=O)Nc2cc(Cl)ccc2O)c1
9.49	OCHEM	0	-1	CC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1	CC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1	mol17803	CC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1
10.0	OCHEM	0	-1	O=C(Nc1cc(Cl)ccc1O)Oc1ccccc1	O=C(Nc1cc(Cl)ccc1[O-])Oc1ccccc1	mol17798	O=C(Nc1cc(Cl)ccc1O)Oc1ccccc1
16.0	OCHEM	-1	-2	CCOC(=O)Nc1cc(Cl)ccc1[O-]	CCOC(=O)[N-]c1cc(Cl)ccc1[O-]	mol17800	CCOC(=O)Nc1cc(Cl)ccc1O
9.49	OCHEM	0	-1	CC(=O)Nc1ccc(OC(=O)Nc2cc(C(=O)c3ccccc3)ccc2O)cc1	CC(=O)Nc1ccc(OC(=O)Nc2cc(C(=O)c3ccccc3)ccc2[O-])cc1	mol17787	CC(=O)Nc1ccc(OC(=O)Nc2cc(C(=O)c3ccccc3)ccc2O)cc1
9.49	OCHEM	0	-1	CC(=O)Nc1ccc(OC(=O)Nc2ccc(C(=O)c3ccccc3)cc2O)cc1	CC(=O)Nc1ccc(OC(=O)Nc2ccc(C(=O)c3ccccc3)cc2[O-])cc1	mol17799	CC(=O)Nc1ccc(OC(=O)Nc2ccc(C(=O)c3ccccc3)cc2O)cc1
9.8	OCHEM	0	-1	CC(C)(C)OC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1	CC(C)(C)OC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1	mol17795	CC(C)(C)OC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2O)cc1
6.7	OCHEM	1	0	COc1cc2nc[nH+]c(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1,COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CC[NH+](CC(N)=O)CC1,COc1cc2[nH+]cnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1,COc1cc2ncnc([NH2+]c3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1	mol19664	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1
6.7	OCHEM	1	0	COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CC[NH+](CC(N)=O)CC1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1	mol19662	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1
8.8	OCHEM	1	0	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CC[NH+](C)CC1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1	mol19660	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C)CC1
8.1	OCHEM	1	0	COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)[nH+]cnc3cc2OC)CC1,COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)nc[nH+]c3cc2OC)CC1,COCCN1CCC(Oc2cc3c([NH2+]c4cccc(Cl)c4F)ncnc3cc2OC)CC1,COCC[NH+]1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1	COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1	mol19661	COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
8.8	OCHEM	1	0	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CC[NH+](C)CC1,COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1,COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1	mol19668	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1
7.2	OCHEM	1	0	COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	mol19659	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
5.5	Baltruschat ChEMBL	2	1	COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,COc1cc2nc[nH+]c([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2[nH+]cnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2[nH+]c[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1,COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	mol19659	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
8.1	OCHEM	1	0	COCC[NH+]1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1,COCCN1CCC(Oc2cc3c([NH2+]c4cc(Cl)ccc4F)ncnc3cc2OC)CC1,COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)[nH+]cnc3cc2OC)CC1,COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)nc[nH+]c3cc2OC)CC1	COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1	mol19663	COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1
9.3	OCHEM	1	0	COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CC[NH+](C)CC1,COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1	mol19669	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1
9.3	OCHEM	1	0	COc1cc2c(Nc3ccc(Br)cc3F)nc[nH+]c2cc1OCC1CCN(C)CC1,COc1cc2c([NH2+]c3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,COc1cc2c(Nc3ccc(Br)cc3F)[nH+]cnc2cc1OCC1CCN(C)CC1	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1	mol16841	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
9.4	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3ccc(Br)cc3F)nc[nH+]c2cc1OCC1CCN(C)CC1,COc1cc2c([NH2+]c3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1,COc1cc2c(Nc3ccc(Br)cc3F)[nH+]cnc2cc1OCC1CCN(C)CC1	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1	mol16841	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
9.3	OCHEM	1	0	COc1cc2[nH+]cnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1,COc1cc2nc[nH+]c(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1,COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CC[NH+](C)CC1,COc1cc2ncnc([NH2+]c3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1	mol19667	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1
9.3	OCHEM	1	0	COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CC[NH+](C)CC1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1	mol19665	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1
8.8	OCHEM	1	0	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CC[NH+](C)CC1,COc1cc2ncnc([NH2+]c3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1,COc1cc2[nH+]cnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1,COc1cc2nc[nH+]c(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1	mol19666	COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1
6.0	OCHEM	0	-1	CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc([O-])c1O,CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1O,CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc(O)c1[O-]	CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1[O-],CNC(=O)[C@H](C)NC(=O)c1nccc([O-])c1O,CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc([O-])c1[O-]	mol18097	CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1O
6.2	OCHEM	0	-1	CC(C)CNC(=O)CNC(=O)c1[nH+]ccc([O-])c1O,CC(C)CNC(=O)CNC(=O)c1nccc(O)c1O,CC(C)CNC(=O)CNC(=O)c1[nH+]ccc(O)c1[O-]	CC(C)CNC(=O)CNC(=O)c1nccc(O)c1[O-],CC(C)CNC(=O)CNC(=O)c1nccc([O-])c1O,CC(C)CNC(=O)CNC(=O)c1[nH+]ccc([O-])c1[O-]	mol18095	CC(C)CNC(=O)CNC(=O)c1nccc(O)c1O
6.3	OCHEM	0	-1	CNC(=O)CNC(=O)c1[nH+]ccc([O-])c1O,CNC(=O)CNC(=O)c1[nH+]ccc(O)c1[O-],CNC(=O)CNC(=O)c1nccc(O)c1O	CNC(=O)CNC(=O)c1nccc(O)c1[O-],CNC(=O)CNC(=O)c1nccc([O-])c1O,CNC(=O)CNC(=O)c1[nH+]ccc([O-])c1[O-]	mol18096	CNC(=O)CNC(=O)c1nccc(O)c1O
6.0	OCHEM	0	-1	C[C@H](NC(=O)c1[nH+]ccc(O)c1[O-])C(=O)NCc1ccccc1,C[C@H](NC(=O)c1[nH+]ccc([O-])c1O)C(=O)NCc1ccccc1,C[C@H](NC(=O)c1nccc(O)c1O)C(=O)NCc1ccccc1	C[C@H](NC(=O)c1nccc(O)c1[O-])C(=O)NCc1ccccc1,C[C@H](NC(=O)c1nccc([O-])c1O)C(=O)NCc1ccccc1,C[C@H](NC(=O)c1[nH+]ccc([O-])c1[O-])C(=O)NCc1ccccc1	mol18100	C[C@H](NC(=O)c1nccc(O)c1O)C(=O)NCc1ccccc1
6.1	OCHEM	0	-1	CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O,CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc(O)c1[O-],CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc([O-])c1O	CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1[O-],CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc([O-])c1O,CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc([O-])c1[O-]	mol18101	CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O
6.0	OCHEM	0	-1	CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc(O)c1[O-],CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc([O-])c1O	CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc([O-])c1O,CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1[O-],CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH+]ccc([O-])c1[O-]	mol18102	CC(C)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccc(O)c1O
6.0	OCHEM	0	-1	CC(C)CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc([O-])c1O,CC(C)CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1O,CC(C)CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc(O)c1[O-]	CC(C)CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1[O-],CC(C)CNC(=O)[C@H](C)NC(=O)c1nccc([O-])c1O,CC(C)CNC(=O)[C@H](C)NC(=O)c1[nH+]ccc([O-])c1[O-]	mol18099	CC(C)CNC(=O)[C@H](C)NC(=O)c1nccc(O)c1O
6.2	OCHEM	0	-1	O=C(CNC(=O)c1[nH+]ccc(O)c1[O-])NCc1ccccc1,O=C(CNC(=O)c1[nH+]ccc([O-])c1O)NCc1ccccc1,O=C(CNC(=O)c1nccc(O)c1O)NCc1ccccc1	O=C(CNC(=O)c1nccc([O-])c1O)NCc1ccccc1,O=C(CNC(=O)c1[nH+]ccc([O-])c1[O-])NCc1ccccc1,O=C(CNC(=O)c1nccc(O)c1[O-])NCc1ccccc1	mol18098	O=C(CNC(=O)c1nccc(O)c1O)NCc1ccccc1
6.0	OCHEM	0	-1	O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1[nH+]ccc([O-])c1O,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1nccc(O)c1O,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1[nH+]ccc(O)c1[O-]	O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1nccc(O)c1[O-],O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1nccc([O-])c1O,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1[nH+]ccc([O-])c1[O-]	mol18103	O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1nccc(O)c1O
6.99	OCHEM	1	0	CCC[NH2+]C(C)(C)P(=O)(OCC)OCC	CCCNC(C)(C)P(=O)(OCC)OCC	mol17828	CCCNC(C)(C)P(=O)(OCC)OCC
6.23	OCHEM	2	1	CCOP(=O)(OCC)[C@@H]([NH2+]CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	CCOP(=O)(OCC)[C@@H](NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	mol17826	CCOP(=O)(OCC)C(NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
6.94	OCHEM	2	1	CCOP(=O)(OCC)C(C)(C)[NH2+]CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CCOP(=O)(OCC)C(C)(C)NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol17822	CCOP(=O)(OCC)C(C)(C)NCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
6.38	OCHEM	2	1	CCOP(=O)(OCC)[C@H]([NH2+]CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	CCOP(=O)(OCC)[C@H](NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	mol17825	CCOP(=O)(OCC)C(NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
5.99	OCHEM	2	1	CCOP(=O)(OCC)[C@@H]([NH2+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	CCOP(=O)(OCC)[C@@H](NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	mol17827	CCOP(=O)(OCC)C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
5.47	OCHEM	2	1	CCOP(=O)(OCC)[C@H]([NH2+]CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	CCOP(=O)(OCC)[C@H](NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C	mol17830	CCOP(=O)(OCC)C(NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
5.9	OCHEM	2	1	CCOP(=O)(OCC)C(C)(C)[NH2+]CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CCOP(=O)(OCC)C(C)(C)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol17824	CCOP(=O)(OCC)C(C)(C)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
5.13	OCHEM	2	1	CCOP(=O)(OCC)[C@](C)([NH3+])CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CCOP(=O)(OCC)[C@](C)(N)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol17819	CCOP(=O)(OCC)C(C)(N)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
5.63	OCHEM	2	1	CCOP(=O)(OCC)[C@H]([NH2+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C	CCOP(=O)(OCC)[C@H](NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C	mol17820	CCOP(=O)(OCC)C(NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C
6.85	OCHEM	2	1	CCOP(=O)(OCC)C(C)(C)[NH2+]CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CCOP(=O)(OCC)C(C)(C)NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol17821	CCOP(=O)(OCC)C(C)(C)NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
7.01	OCHEM	1	0	CCOP(=O)(OCC)[C@]1(C)CCC[NH2+]1	CCOP(=O)(OCC)[C@]1(C)CCCN1	mol17829	CCOP(=O)(OCC)C1(C)CCCN1
6.53	OCHEM	2	1	CCOP(=O)(OCC)C(C)(C)[NH2+]CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CCOP(=O)(OCC)C(C)(C)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol17823	CCOP(=O)(OCC)C(C)(C)NCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
5.39	OCHEM	2	1	CCOP(=O)(OCC)[C@](C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]CC(C)C	CCOP(=O)(OCC)[C@](C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCC(C)C	mol17818	CCOP(=O)(OCC)C(C)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCC(C)C
8.11	OCHEM	0	-1	COc1cc(C[C@H]2[NH2+]CCc3c2cc([O-])c(O)c3F)cc(OC)c1OC,COc1cc(C[C@H]2NCCc3c2cc(O)c(O)c3F)cc(OC)c1OC,COc1cc(C[C@H]2[NH2+]CCc3c2cc(O)c([O-])c3F)cc(OC)c1OC	COc1cc(C[C@H]2NCCc3c2cc(O)c([O-])c3F)cc(OC)c1OC,COc1cc(C[C@H]2[NH2+]CCc3c2cc([O-])c([O-])c3F)cc(OC)c1OC,COc1cc(C[C@H]2NCCc3c2cc([O-])c(O)c3F)cc(OC)c1OC	mol32228	COc1cc(CC2NCCc3c2cc(O)c(O)c3F)cc(OC)c1OC
7.86	OCHEM	1	0	COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)c(F)c32)cc(OC)c1OC	COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC,COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c([O-])c(F)c32)cc(OC)c1OC,COc1cc(C[C@@H]2[NH2+]CCc3cc([O-])c(O)c(F)c32)cc(OC)c1OC	mol32229	COc1cc(CC2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
8.77	OCHEM	0	-1	COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,COc1cc(C[C@H]2[NH2+]CCc3cc([O-])c(O)cc32)cc(OC)c1OC,COc1cc(C[C@H]2[NH2+]CCc3cc(O)c([O-])cc32)cc(OC)c1OC	COc1cc(C[C@H]2NCCc3cc([O-])c(O)cc32)cc(OC)c1OC,COc1cc(C[C@H]2NCCc3cc(O)c([O-])cc32)cc(OC)c1OC,COc1cc(C[C@H]2[NH2+]CCc3cc([O-])c([O-])cc32)cc(OC)c1OC	mol32230	COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
4.68	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CC[C@@H](c1ccccc1)O3	mol18145	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1Br)CCC(c1ccccc1)O3
6.49	OCHEM	1	0	CON(C)C(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@H](c1ccccc1)O2	CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CC[C@H](c1ccccc1)O2	mol18153	CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)O2
3.73	OCHEM	1	0	CC(=O)c1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	mol18138	CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
5.86	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CC[C@@H](c1ccccc1)O3	mol18150	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CO)CCC(c1ccccc1)O3
6.59	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18157	Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC(c1ccccc1)O3
6.64	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1cccs1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1cccs1)O3	mol18139	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1cccs1)O3
6.74	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@H](c1ccc(F)cc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@H](c1ccc(F)cc1)O3	mol18140	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1ccc(F)cc1)O3
6.7	OCHEM	1	0	CCc1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	CCc1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	mol18144	CCc1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
6.52	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(N)=O)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(N)=O)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18166	Cc1nc2c3c(c(C(N)=O)cn2c1C)CCC(c1ccccc1)O3
6.63	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CC(O)C4)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N4CC(O)C4)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18160	Cc1nc2c3c(c(C(=O)N4CC(O)C4)cn2c1C)CCC(c1ccccc1)O3
7.73	OCHEM	1	0	Cc1[nH+]c2c3c(ccn2c1C)CC[C@H](c1ccccc1)O3	Cc1nc2c3c(ccn2c1C)CC[C@H](c1ccccc1)O3	mol18137	Cc1nc2c3c(ccn2c1C)CCC(c1ccccc1)O3
6.78	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@H](c1ccccc1F)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@H](c1ccccc1F)O3	mol18141	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1ccccc1F)O3
2.65	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)O)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1[nH+]c2c3c(c(C(=O)[O-])cn2c1C)CC[C@@H](c1ccccc1)O3,Cc1nc2c3c(c(C(=O)O)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18151	Cc1nc2c3c(c(C(=O)O)cn2c1C)CCC(c1ccccc1)O3
6.74	OCHEM	1	0	CNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)O2	CNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2	mol18165	CNC(=O)c1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)O2
6.35	OCHEM	1	0	CCOC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)O2	CCOC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2	mol18152	CCOC(=O)c1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)O2
5.58	OCHEM	1	0	CC#C[C@@H](O)c1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	CC#C[C@@H](O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	mol18147	CC#CC(O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
4.09	OCHEM	2	1	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C[NH+](C)C)CC[C@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C[NH+](C)C)CC[C@H](c1ccccc1)O3,Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1CN(C)C)CC[C@H](c1ccccc1)O3	mol18143	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1CN(C)C)CCC(c1ccccc1)O3
6.44	OCHEM	2	1	Cc1[nH+]c2c3c(c(C(=O)N4CC[NH2+]CC4)cn2c1C)CC[C@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N4CC[NH2+]CC4)cn2c1C)CC[C@H](c1ccccc1)O3,Cc1[nH+]c2c3c(c(C(=O)N4CCNCC4)cn2c1C)CC[C@H](c1ccccc1)O3	mol18154	Cc1nc2c3c(c(C(=O)N4CCNCC4)cn2c1C)CCC(c1ccccc1)O3
4.51	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C(=O)N(C)C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C(=O)N(C)C)CC[C@@H](c1ccccc1)O3	mol18149	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C(=O)N(C)C)CCC(c1ccccc1)O3
6.64	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCC4)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N4CCC4)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18162	Cc1nc2c3c(c(C(=O)N4CCC4)cn2c1C)CCC(c1ccccc1)O3
6.63	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18163	Cc1nc2c3c(c(C(=O)N4CC4)cn2c1C)CCC(c1ccccc1)O3
3.2	OCHEM	1	0	CC#CC(=O)c1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	CC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3	mol18146	CC#CC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
6.75	OCHEM	1	0	CCN(CC)C(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@H](c1ccccc1)O2	CCN(CC)C(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2	mol18164	CCN(CC)C(=O)c1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)O2
6.74	OCHEM	1	0	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cn3c(C)c(C)[nH+]c3c2O1	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1	mol18142	Cc1ccccc1C1CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1
2.5	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)NS(C)(=O)=O)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)NS(C)(=O)=O)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18155	Cc1nc2c3c(c(C(=O)NS(C)(=O)=O)cn2c1C)CCC(c1ccccc1)O3
6.68	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)NC4CCC4)cn2c1C)CC[C@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)NC4CCC4)cn2c1C)CC[C@H](c1ccccc1)O3	mol18158	Cc1nc2c3c(c(C(=O)NC4CCC4)cn2c1C)CCC(c1ccccc1)O3
6.57	OCHEM	1	0	CCOc1ccc(NC(=O)c2cn3c(C)c(C)[nH+]c3c3c2CC[C@@H](c2ccccc2)O3)cc1	CCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CC[C@@H](c2ccccc2)O3)cc1	mol18156	CCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1
4.38	OCHEM	1	0	COCCNC(=O)c1c(C)[nH+]c2c3c(c(C(=O)N(C)C)cn12)CC[C@@H](c1ccccc1)O3	COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@@H](c1ccccc1)O3	mol18148	COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CCC(c1ccccc1)O3
6.73	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@H](c1ccccc1)O3	mol18161	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CCC(c1ccccc1)O3
6.69	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)NC4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)NC4CC4)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18159	Cc1nc2c3c(c(C(=O)NC4CC4)cn2c1C)CCC(c1ccccc1)O3
7.15	OCHEM	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@@H](c1ccccc1)O3	mol18167	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1ccccc1)O3
8.1	OCHEM	1	0	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c([NH3+])n2)cc1,COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)[nH+]2)cc1	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1	mol21429	COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1
5.5	OCHEM	1	0	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc([NH3+])n2)cc1,COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)[nH+]2)cc1	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1	mol21427	COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1
8.3	OCHEM	1	0	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c(N)[nH+]2)cc1,COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c([NH3+])n2)cc1	COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c(N)n2)cc1	mol21428	COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2cn(C)c(N)n2)cc1
7.2	OCHEM	-1	-2	NS(=O)(=O)C1=NN2C(=NC(=O)[N-]S2(=O)=O)S1,[NH-]S(=O)(=O)C1=NN2C(=NC(=O)NS2(=O)=O)S1	[NH-]S(=O)(=O)C1=NN2C(=NC(=O)[N-]S2(=O)=O)S1	mol17304	NS(=O)(=O)C1=NN2C(=NC(=O)NS2(=O)=O)S1
7.1	OCHEM	0	-1	COc1cc(=O)nc2sc(S(N)(=O)=O)nn12	COc1cc(=O)nc2sc(S([NH-])(=O)=O)nn12	mol17307	COc1cc(=O)nc2sc(S(N)(=O)=O)nn12
6.6	OCHEM	0	-1	Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)C(F)(F)F	Cn1nc(S([NH-])(=O)=O)s/c1=N\C(=O)C(F)(F)F	mol17313	Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)C(F)(F)F
7.8	OCHEM	-1	-2	[NH-]S(=O)(=O)c1nn2c(O)cc(=O)nc2s1,NS(=O)(=O)c1nn2c([O-])cc(=O)nc2s1	[NH-]S(=O)(=O)c1nn2c([O-])cc(=O)nc2s1	mol17308	NS(=O)(=O)c1nn2c(O)cc(=O)nc2s1
7.3	OCHEM	0	-1	CCn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O	CCn1c(=O)nc2sc(S([NH-])(=O)=O)nn2c1=O	mol17310	CCn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O
7.1	OCHEM	0	-1	NS(=O)(=O)c1nn2c(=O)n(CCCl)c(=O)nc2s1	[NH-]S(=O)(=O)c1nn2c(=O)n(CCCl)c(=O)nc2s1	mol17306	NS(=O)(=O)c1nn2c(=O)n(CCCl)c(=O)nc2s1
7.3	OCHEM	0	-1	Cn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O	Cn1c(=O)nc2sc(S([NH-])(=O)=O)nn2c1=O	mol17311	Cn1c(=O)nc2sc(S(N)(=O)=O)nn2c1=O
8.3	OCHEM	-1	-2	[NH-]S(=O)(=O)c1nn2c(=O)[nH]c(=O)nc2s1,NS(=O)(=O)c1nn2c(=O)[n-]c(=O)nc2s1	[NH-]S(=O)(=O)c1nn2c(=O)[n-]c(=O)nc2s1	mol17312	NS(=O)(=O)c1nn2c(=O)[nH]c(=O)nc2s1
7.4	OCHEM	0	-1	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	CC(=O)/N=c1/sc(S([NH-])(=O)=O)nn1C	mol17309	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
7.2	Baltruschat ChEMBL	0	-1	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	CC(=O)/N=c1/sc(S([NH-])(=O)=O)nn1C	mol17309	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
6.7	OCHEM	0	-1	NS(=O)(=O)C1=NN2CCS(=O)(=O)N=C2S1	[NH-]S(=O)(=O)C1=NN2CCS(=O)(=O)N=C2S1	mol17305	NS(=O)(=O)C1=NN2CCS(=O)(=O)N=C2S1
5.3	OCHEM	1	0	OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)C1(F)F	OC[C@H]1NC[C@@H](O)[C@@H](O)C1(F)F	mol16224	OC[C@H]1NC[C@@H](O)[C@@H](O)C1(F)F
5.7	OCHEM	-1	-2	O=P([O-])(O)C(F)(F)c1ccccc1	O=P([O-])([O-])C(F)(F)c1ccccc1	mol28978	O=P(O)(O)C(F)(F)c1ccccc1
6.6	OCHEM	-1	-2	O=P(O)(O)[C-](F)c1ccccc1,O=P([O-])(O)[C@H](F)c1ccccc1	O=P([O-])(O)[C-](F)c1ccccc1,O=P([O-])([O-])[C@H](F)c1ccccc1	mol28953	O=P(O)(O)C(F)c1ccccc1
10.7	OCHEM	0	-1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH-])(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[N-])N)c2)n1	mol21371	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
7.0	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[NH2+])NO)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(=[NH2+])N[O-])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(=N)N[O-])c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[NH2+])N[O-])c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(=N)N[O-])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=[NH2+])N[O-])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N[O-])c2)[nH+]1	mol21372	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1
8.8	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(CN)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C[NH3+])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)[nH+]1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1	mol21369	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
4.7	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccccc2N)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2[NH3+])n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1	mol21370	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2N)n1
2.3	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc([NH3+])c3c2)n1,Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3o[nH+]c(N)c3c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1	mol32231	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3onc(N)c3c2)n1
6.7	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc([NH3+])c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc[nH+]c(N)c3c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1	mol21368	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccnc(N)c3c2)n1
0.0	OCHEM	1	0	COc1ccc(-n2[nH+]c(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1,COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)cc1,COc1ccc(-n2nc(C)cc2C(=[OH+])Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1	COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1	mol32232	COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
7.0	OCHEM	0	-1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH-])(=O)=O)cc2)n(-c2ccc(N)nc2)n1	mol21373	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1
4.7	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc([NH3+])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(N)c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(N)c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(N)c2)n1	mol21379	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(N)c2)n1
8.1	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc([NH3+])nc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH+]c(N)nc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc([NH3+])c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)[nH+]c(N)c3c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1	mol21375	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc(N)nc(N)c3c2)n1
0.0	OCHEM	2	1	Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=[OH+])c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=[OH+])c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)[nH+]1,Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)[nH+]1,Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=[OH+])c2)n1	Cc1cc(C(=[OH+])Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=[OH+])c2)n1	mol32233	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(N)=O)c2)n1
10.0	OCHEM	0	-1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH-])(=O)=O)cc2)n(CCCCN)n1	mol21378	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(CCCCN)n1
10.0	OCHEM	0	-1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n([C@H]2CCCNC2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH-])(=O)=O)cc2)n([C@H]2CCCNC2)n1	mol21377	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(C2CCCNC2)n1
5.7	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc([NH3+])c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3[nH+]cnc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3nc[nH+]c(N)c3c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1	mol21374	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1
5.4	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc[nH+]cc3c2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1	mol21376	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ccncc3c2)n1
4.7	OCHEM	1	0	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)[nH+]1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc([NH3+])cc2)n1,Cc1cc(C(=O)Nc2ccc(-c3ccccc3S([NH3+])(=O)=O)cc2)n(-c2ccc(N)cc2)n1	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)n1	mol21380	Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)n1
4.79	OCHEM	1	0	O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])[nH+]c2ccccc21	O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21	mol17579	O=C(c1ccc([N+](=O)[O-])cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21
5.69	OCHEM	1	0	O=[N+]([O-])c1ccccc1-c1[nH]c2ccccc2[nH+]1	O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1	mol16132	O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1
11.38	OCHEM	0	-1	O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1	O=[N+]([O-])c1ccccc1-c1nc2ccccc2[n-]1	mol16132	O=[N+]([O-])c1ccccc1-c1nc2ccccc2[nH]1
4.69	OCHEM	1	0	O=C(c1ccc(Cl)cc1)n1c(-c2ccccc2[N+](=O)[O-])[nH+]c2ccccc21	O=C(c1ccc(Cl)cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21	mol17577	O=C(c1ccc(Cl)cc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21
4.9	OCHEM	1	0	O=C(c1ccccc1)n1c(-c2ccccc2[N+](=O)[O-])[nH+]c2ccccc21	O=C(c1ccccc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21	mol17576	O=C(c1ccccc1)n1c(-c2ccccc2[N+](=O)[O-])nc2ccccc21
4.71	OCHEM	1	0	COc1ccc(C(=O)n2c(-c3ccccc3[N+](=O)[O-])[nH+]c3ccccc32)cc1	COc1ccc(C(=O)n2c(-c3ccccc3[N+](=O)[O-])nc3ccccc32)cc1	mol17578	COc1ccc(C(=O)n2c(-c3ccccc3[N+](=O)[O-])nc3ccccc32)cc1
5.65	OCHEM	1	0	Cc1ccc2c(c1)[nH+]cn2C	Cc1ccc2c(c1)ncn2C	mol21432	Cc1ccc2c(c1)ncn2C
5.78	AttenGpKa training set	1	0	Cc1ccc2c(c1)[nH+]cn2C	Cc1ccc2c(c1)ncn2C	mol21432	Cc1ccc2c(c1)ncn2C
6.0	OCHEM	1	0	Cc1cc2[nH+]cn(C)c2cc1C	Cc1cc2ncn(C)c2cc1C	mol21431	Cc1cc2ncn(C)c2cc1C
1.6	OCHEM	1	0	Cn1c[nH+]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21	Cn1cnc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21	mol21433	Cn1cnc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
8.1	OCHEM	1	0	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)[nH+]3)[nH]c12,C[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12,CN1CCC2(CC1)CNC(=O)c1cc(-c3cc[nH+]c(-c4cc5ccccc5o4)n3)[nH]c12	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12	mol17842	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
8.6	OCHEM	1	0	CCN1CCC2(CC1)CNC(=O)c1cc(-c3cc[nH+]c(-c4cc5ccccc5o4)n3)[nH]c12,CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)[nH+]3)[nH]c12,CC[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12	CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12	mol17843	CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
9.1	OCHEM	1	0	O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)[nH+]3)cc21,O=C1NCC2(CCNCC2)c2[nH]c(-c3cc[nH+]c(-c4cc5ccccc5o4)n3)cc21,O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21	O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21	mol17841	O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
8.2	OCHEM	1	0	COCCCOc1ccc(-c2nc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)cc[nH+]2)cn1,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCC[NH2+]C3)CNC4=O)n2)cn1,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)c[nH+]1,COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)[nH+]2)cn1	COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)[C@@]3(CCCNC3)CNC4=O)n2)cn1	mol17847	COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1
8.4	OCHEM	1	0	O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3cc[nH+]c(-c4cc5ccccc5o4)n3)cc21,O=C1NC[C@@]2(CCC[NH2+]C2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)[nH+]3)cc21	O=C1NC[C@@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21	mol17844	O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
8.4	OCHEM	1	0	COc1cncc(-c2nc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)cc[nH+]2)c1,COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)[nH+]2)c1,COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCC[NH2+]C3)CNC4=O)n2)c1,COc1c[nH+]cc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1	COc1cncc(-c2nccc(-c3cc4c([nH]3)[C@]3(CCCNC3)CNC4=O)n2)c1	mol17846	COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
8.3	OCHEM	1	0	O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)[nH+]3)cc21,O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3cc[nH+]c(-c4ccc5c(c4)OCO5)n3)cc21,O=C1NC[C@]2(CCC[NH2+]C2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21	O=C1NC[C@]2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21	mol17845	O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
9.3	OCHEM	1	0	O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)[nH+]3)cc21,O=C1NCC2(CCNCC2)c2[nH]c(-c3cc[nH+]c(-c4ccc5c(c4)OCO5)n3)cc21	O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21	mol17840	O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
5.2	OCHEM	0	-1	Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1	Cc1oc2ccccc2c1C(=O)c1cc(I)c([O-])c(I)c1	mol18760	Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
8.4	OCHEM	0	-1	Cc1oc2ccccc2c1C(=O)c1ccc(O)cc1	Cc1oc2ccccc2c1C(=O)c1ccc([O-])cc1	mol18762	Cc1oc2ccccc2c1C(=O)c1ccc(O)cc1
4.5	OCHEM	0	-1	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1	CCc1oc2ccccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1	mol18765	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
8.6	OCHEM	0	-1	CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1	CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c([O-])c(Br)c1	mol18763	CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1
8.8	OCHEM	0	-1	CCc1oc2ccccc2c1[C@@H](O)c1cc(Br)c(O)c(Br)c1	CCc1oc2ccccc2c1[C@@H](O)c1cc(Br)c([O-])c(Br)c1	mol18759	CCc1oc2ccccc2c1C(O)c1cc(Br)c(O)c(Br)c1
8.4	OCHEM	0	-1	Cc1oc2ccccc2c1C(=O)c1cccc(O)c1	Cc1oc2ccccc2c1C(=O)c1cccc([O-])c1	mol18761	Cc1oc2ccccc2c1C(=O)c1cccc(O)c1
8.5	OCHEM	0	-1	CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1	CCc1oc2ccccc2c1C(=O)c1cc(C)c([O-])c(C)c1	mol18764	CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
5.37	OCHEM	2	1	CC[NH+](CC)CCCn1c2ccccc2c(=[OH+])c2cc(Cl)ccc21	CC[NH+](CC)CCCn1c2ccccc2c(=O)c2cc(Cl)ccc21	mol17165	CCN(CC)CCCn1c2ccccc2c(=O)c2cc(Cl)ccc21
5.61	OCHEM	2	1	C[NH+]1CC[NH+](CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1	C[NH+]1CCN(CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1,CN1CC[NH+](CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1	mol17156	CN1CCN(CCCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1
4.91	OCHEM	1	0	O=c1c2ccccc2n(CCCC[NH+]2CCOCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCCN2CCOCC2)c2ccc(Cl)cc12	mol17152	O=c1c2ccccc2n(CCCCN2CCOCC2)c2ccc(Cl)cc12
5.39	OCHEM	1	0	O=c1c2ccccc2n(CCC[NH+]2CCCCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCN2CCCCC2)c2ccc(Cl)cc12	mol17163	O=c1c2ccccc2n(CCCN2CCCCC2)c2ccc(Cl)cc12
8.29	OCHEM	0	-1	O=c1c2ccccc2[nH]c2ccc(Cl)cc12	O=c1c2ccccc2[n-]c2ccc(Cl)cc12	mol17150	O=c1c2ccccc2[nH]c2ccc(Cl)cc12
5.28	OCHEM	2	1	[OH+]=c1c2ccccc2n(CCCC[NH+]2CCCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCC[NH+]2CCCC2)c2ccc(Cl)cc12	mol17153	O=c1c2ccccc2n(CCCCN2CCCC2)c2ccc(Cl)cc12
5.36	OCHEM	2	1	[OH+]=c1c2ccccc2n(CCCC[NH+]2CCCCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCC[NH+]2CCCCC2)c2ccc(Cl)cc12	mol17155	O=c1c2ccccc2n(CCCCN2CCCCC2)c2ccc(Cl)cc12
4.8	OCHEM	1	0	O=c1c2ccccc2n(CCCC[NH+](CCO)CCO)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCCN(CCO)CCO)c2ccc(Cl)cc12	mol17151	O=c1c2ccccc2n(CCCCN(CCO)CCO)c2ccc(Cl)cc12
4.8	OCHEM	1	0	O=c1c2ccccc2n(CCC[NH+](CCO)CCO)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCN(CCO)CCO)c2ccc(Cl)cc12	mol17159	O=c1c2ccccc2n(CCCN(CCO)CCO)c2ccc(Cl)cc12
5.21	OCHEM	2	1	[OH+]=c1c2ccccc2n(CCC[NH+]2CCCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCC[NH+]2CCCC2)c2ccc(Cl)cc12	mol17161	O=c1c2ccccc2n(CCCN2CCCC2)c2ccc(Cl)cc12
5.26	OCHEM	2	1	O=c1c2ccccc2n(CCCC[NH+]2CC[NH+](CCO)CC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCCN2CC[NH+](CCO)CC2)c2ccc(Cl)cc12,O=c1c2ccccc2n(CCCC[NH+]2CCN(CCO)CC2)c2ccc(Cl)cc12	mol17154	O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccc(Cl)cc12
5.28	OCHEM	2	1	C[NH+]1CC[NH+](CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1	CN1CC[NH+](CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1,C[NH+]1CCN(CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1	mol17164	CN1CCN(CCCn2c3ccccc3c(=O)c3cc(Cl)ccc32)CC1
5.26	OCHEM	2	1	O=c1c2ccccc2n(CCC[NH+]2CC[NH+](CCO)CC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCN2CC[NH+](CCO)CC2)c2ccc(Cl)cc12,O=c1c2ccccc2n(CCC[NH+]2CCN(CCO)CC2)c2ccc(Cl)cc12	mol17162	O=c1c2ccccc2n(CCCN2CCN(CCO)CC2)c2ccc(Cl)cc12
4.87	OCHEM	1	0	O=c1c2ccccc2n(CCC[NH+]2CCOCC2)c2ccc(Cl)cc12	O=c1c2ccccc2n(CCCN2CCOCC2)c2ccc(Cl)cc12	mol17160	O=c1c2ccccc2n(CCCN2CCOCC2)c2ccc(Cl)cc12
5.45	OCHEM	2	1	CC[NH+](CC)CCCCn1c2ccccc2c(=[OH+])c2cc(Cl)ccc21	CC[NH+](CC)CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21	mol17157	CCN(CC)CCCCn1c2ccccc2c(=O)c2cc(Cl)ccc21
5.6	OCHEM	1	0	Cc1noc(CN(C)C)[nH+]1,Cc1noc(C[NH+](C)C)n1,Cc1nc(CN(C)C)o[nH+]1	Cc1noc(CN(C)C)n1	mol21024	Cc1noc(CN(C)C)n1
6.3	OCHEM	1	0	Nc1noc([C@@H]2CN3CCN2CC3)[nH+]1,Nc1nc([C@@H]2CN3CCN2CC3)o[nH+]1,Nc1noc([C@@H]2CN3CC[NH+]2CC3)n1,Nc1noc([C@@H]2C[NH+]3CCN2CC3)n1,[NH3+]c1noc([C@@H]2CN3CCN2CC3)n1	Nc1noc([C@@H]2CN3CCN2CC3)n1	mol21023	Nc1noc(C2CN3CCN2CC3)n1
6.2	OCHEM	1	0	CN1CC[NH2+][C@@H](c2nc(N)no2)C1,CN1CCN[C@@H](c2nc([NH3+])no2)C1,CN1CCN[C@@H](c2[nH+]c(N)no2)C1,CN1CCN[C@@H](c2nc(N)[nH+]o2)C1,C[NH+]1CCN[C@@H](c2nc(N)no2)C1	CN1CCN[C@@H](c2nc(N)no2)C1	mol21028	CN1CCNC(c2nc(N)no2)C1
6.2	OCHEM	1	0	Cc1noc([C@H]2C[NH+](C)CCN2)n1,Cc1nc([C@H]2CN(C)CCN2)o[nH+]1,Cc1noc([C@H]2CN(C)CC[NH2+]2)n1,Cc1noc([C@H]2CN(C)CCN2)[nH+]1	Cc1noc([C@H]2CN(C)CCN2)n1	mol21021	Cc1noc(C2CN(C)CCN2)n1
7.1	OCHEM	1	0	Nc1noc([C@H]2CNCCN2)[nH+]1,Nc1noc([C@H]2CNCC[NH2+]2)n1,Nc1nc([C@H]2CNCCN2)o[nH+]1,[NH3+]c1noc([C@H]2CNCCN2)n1,Nc1noc([C@H]2C[NH2+]CCN2)n1	Nc1noc([C@H]2CNCCN2)n1	mol21026	Nc1noc(C2CNCCN2)n1
6.0	OCHEM	1	0	Cc1noc([C@H]2C[NH+]3CCN2CC3)n1,Cc1noc([C@H]2CN3CCN2CC3)[nH+]1,Cc1noc([C@H]2CN3CC[NH+]2CC3)n1,Cc1nc([C@H]2CN3CCN2CC3)o[nH+]1	Cc1noc([C@H]2CN3CCN2CC3)n1	mol21022	Cc1noc(C2CN3CCN2CC3)n1
6.0	OCHEM	1	0	CN1CCN(C)[C@H](c2[nH+]c(N)no2)C1,CN1CC[NH+](C)C[C@H]1c1nc(N)no1,CN1CC[NH+](C)[C@H](c2nc(N)no2)C1,CN1CCN(C)[C@H](c2nc(N)[nH+]o2)C1,CN1CCN(C)[C@H](c2nc([NH3+])no2)C1	CN1CCN(C)[C@H](c2nc(N)no2)C1	mol21027	CN1CCN(C)C(c2nc(N)no2)C1
7.1	OCHEM	1	0	Cc1noc([C@H]2CNCC[NH2+]2)n1,Cc1nc([C@H]2CNCCN2)o[nH+]1,Cc1noc([C@H]2C[NH2+]CCN2)n1,Cc1noc([C@H]2CNCCN2)[nH+]1	Cc1noc([C@H]2CNCCN2)n1	mol21025	Cc1noc(C2CNCCN2)n1
5.9	OCHEM	2	1	CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc[nH+]1,CCc1cc([NH+]2CC[C@@H](NC)C2)nc[nH+]1,CCc1cc([NH+]2CC[C@@H]([NH2+]C)C2)ncn1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]c[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)[nH+]cn1,CCc1cc([NH+]2CC[C@@H](NC)C2)[nH+]cn1	CCc1cc(N2CC[C@@H]([NH2+]C)C2)ncn1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]cn1,CCc1cc([NH+]2CC[C@@H](NC)C2)ncn1,CCc1cc(N2CC[C@@H](NC)C2)nc[nH+]1	mol17838	CCc1cc(N2CC[C@@H](NC)C2)ncn1
4.7	OCHEM	2	1	[NH3+]c1cc(C2CC[NH2+]CC2)cc(OC2CCCC2)n1,Nc1cc(C2CC[NH2+]CC2)cc(OC2CCCC2)[nH+]1,[NH3+]c1cc(C2CCNCC2)cc(OC2CCCC2)[nH+]1	[NH3+]c1cc(C2CCNCC2)cc(OC2CCCC2)n1,Nc1cc(C2CCNCC2)cc(OC2CCCC2)[nH+]1,Nc1cc(C2CC[NH2+]CC2)cc(OC2CCCC2)n1	mol19956	Nc1cc(C2CCNCC2)cc(OC2CCCC2)n1
5.4	OCHEM	2	1	CN[C@@H]1CC[NH+](c2cc(CC(F)(F)F)nc([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(CC(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CC(F)(F)F)[nH+]c([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CC(F)(F)F)nc([NH3+])[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(CC(F)(F)F)nc(N)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(CC(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CC(F)(F)F)[nH+]c(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CC(F)(F)F)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CC(F)(F)F)[nH+]c(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(CC(F)(F)F)[nH+]c(N)n2)C1	CN[C@@H]1CCN(c2cc(CC(F)(F)F)nc(N)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(CC(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CC(F)(F)F)[nH+]c(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(CC(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CC(F)(F)F)nc([NH3+])n2)C1	mol19961	CN[C@@H]1CCN(c2cc(CC(F)(F)F)nc(N)n2)C1
7.9	OCHEM	1	0	Nc1nc(C2CCCC2)cc(N2CC[NH2+]CC2)n1,Nc1nc(C2CCCC2)cc(N2CCNCC2)[nH+]1,Nc1nc(C2CCCC2)cc([NH+]2CCNCC2)n1,[NH3+]c1nc(C2CCCC2)cc(N2CCNCC2)n1,Nc1nc(N2CCNCC2)cc(C2CCCC2)[nH+]1	Nc1nc(C2CCCC2)cc(N2CCNCC2)n1	mol19949	Nc1nc(C2CCCC2)cc(N2CCNCC2)n1
4.4	OCHEM	2	1	CN[C@@H]1CCN(c2cc(C(F)F)[nH+]c([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)F)nc(N)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(C(F)F)nc(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)[nH+]c(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)F)[nH+]c(N)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(C(F)F)nc([NH3+])[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)F)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)F)[nH+]c(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc(N)[nH+]2)C1	C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)F)nc(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(C(F)F)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)F)[nH+]c(N)n2)C1	mol19960	CN[C@@H]1CCN(c2cc(C(F)F)nc(N)n2)C1
7.8	OCHEM	2	1	CN[C@@H]1CC[NH+](c2cc(CCC(F)(F)F)nc(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(CCC(F)(F)F)[nH+]c(N)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(CCC(F)(F)F)nc(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(CCC(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CCC(F)(F)F)nc([NH3+])[nH+]2)C1,CN[C@@H]1CCN(c2cc(CCC(F)(F)F)[nH+]c([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCC(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(CCC(F)(F)F)[nH+]c(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCC(F)(F)F)nc(N)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(CCC(F)(F)F)[nH+]c(N)n2)C1	CN[C@@H]1CCN(c2cc(CCC(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CCC(F)(F)F)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CCC(F)(F)F)nc(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCC(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CCC(F)(F)F)[nH+]c(N)n2)C1	mol19962	CN[C@@H]1CCN(c2cc(CCC(F)(F)F)nc(N)n2)C1
5.5	OCHEM	2	1	C[NH2+][C@@H]1CCN(c2cc(CF)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CF)[nH+]c([NH3+])n2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(CF)nc(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(CF)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CF)[nH+]c(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(CF)nc(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(CF)[nH+]c(N)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(CF)[nH+]c(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(CF)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CF)nc([NH3+])[nH+]2)C1	C[NH2+][C@@H]1CCN(c2cc(CF)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CF)[nH+]c(N)n2)C1,CN[C@@H]1CCN(c2cc(CF)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CF)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CF)nc([NH3+])n2)C1	mol19959	CN[C@@H]1CCN(c2cc(CF)nc(N)n2)C1
3.1	OCHEM	2	1	CN[C@@H]1CC[NH+](c2cc(C(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)(F)F)[nH+]c(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)(F)F)nc([NH3+])[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)(F)F)[nH+]c(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)(F)F)[nH+]c(N)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)(F)F)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)(F)F)nc(N)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(C(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)(F)F)[nH+]c([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)(F)F)nc([NH3+])n2)C1	CN[C@@H]1CCN(c2cc(C(F)(F)F)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(C(F)(F)F)[nH+]c(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)(F)F)nc(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)(F)F)nc(N)[nH+]2)C1	mol17837	CN[C@@H]1CCN(c2cc(C(F)(F)F)nc(N)n2)C1
6.3	OCHEM	2	1	CCc1cc([NH+]2CC[C@@H](NC)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H](NC)C2)nc([NH3+])[nH+]1,CCc1cc([NH+]2CC[C@@H](NC)C2)nc([NH3+])n1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]c([NH3+])n1,CCc1cc([NH+]2CC[C@@H](NC)C2)[nH+]c(N)n1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]c(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)[nH+]c(N)n1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc([NH3+])n1,CCc1cc([NH+]2CC[C@@H]([NH2+]C)C2)nc(N)n1	CCc1cc(N2CC[C@@H](NC)C2)[nH+]c(N)n1,CCc1cc([NH+]2CC[C@@H](NC)C2)nc(N)n1,CCc1cc(N2CC[C@@H](NC)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc(N)n1,CCc1cc(N2CC[C@@H](NC)C2)nc([NH3+])n1	mol17839	CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
7.5	OCHEM	2	1	CCc1cc([NH+]2CC[C@@H](NC)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H](NC)C2)nc([NH3+])[nH+]1,CCc1cc([NH+]2CC[C@@H](NC)C2)nc([NH3+])n1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]c([NH3+])n1,CCc1cc([NH+]2CC[C@@H](NC)C2)[nH+]c(N)n1,CCc1cc(N2CC[C@@H](NC)C2)[nH+]c(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)[nH+]c(N)n1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc([NH3+])n1,CCc1cc([NH+]2CC[C@@H]([NH2+]C)C2)nc(N)n1	CCc1cc(N2CC[C@@H](NC)C2)[nH+]c(N)n1,CCc1cc([NH+]2CC[C@@H](NC)C2)nc(N)n1,CCc1cc(N2CC[C@@H](NC)C2)nc(N)[nH+]1,CCc1cc(N2CC[C@@H]([NH2+]C)C2)nc(N)n1,CCc1cc(N2CC[C@@H](NC)C2)nc([NH3+])n1	mol17839	CCc1cc(N2CC[C@@H](NC)C2)nc(N)n1
4.5	OCHEM	2	1	Nc1nc(C2CC[NH2+]CC2)cc(C2CCCC2)[nH+]1,Nc1[nH+]c(C2CCCC2)cc(C2CCNCC2)[nH+]1,[NH3+]c1nc(C2CCNCC2)cc(C2CCCC2)[nH+]1,[NH3+]c1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1,Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)[nH+]1,[NH3+]c1nc(C2CCCC2)cc(C2CCNCC2)[nH+]1	Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1,[NH3+]c1nc(C2CCCC2)cc(C2CCNCC2)n1,Nc1nc(C2CCNCC2)cc(C2CCCC2)[nH+]1,Nc1nc(C2CCCC2)cc(C2CCNCC2)[nH+]1	mol19948	Nc1nc(C2CCCC2)cc(C2CCNCC2)n1
6.1	OCHEM	2	1	[NH3+]c1nc(NC2CCCC2)cc(C2CCNCC2)[nH+]1,Nc1nc([NH2+]C2CCCC2)cc(C2CC[NH2+]CC2)n1,[NH3+]c1nc([NH2+]C2CCCC2)cc(C2CCNCC2)n1,Nc1[nH+]c(NC2CCCC2)cc(C2CCNCC2)[nH+]1,Nc1nc(C2CC[NH2+]CC2)cc(NC2CCCC2)[nH+]1,Nc1nc(C2CCNCC2)cc([NH2+]C2CCCC2)[nH+]1,Nc1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)[nH+]1,[NH3+]c1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)n1,Nc1nc([NH2+]C2CCCC2)cc(C2CCNCC2)[nH+]1,[NH3+]c1nc(C2CCNCC2)cc(NC2CCCC2)[nH+]1	[NH3+]c1nc(NC2CCCC2)cc(C2CCNCC2)n1,Nc1nc([NH2+]C2CCCC2)cc(C2CCNCC2)n1,Nc1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)n1,Nc1nc(NC2CCCC2)cc(C2CCNCC2)[nH+]1,Nc1nc(C2CCNCC2)cc(NC2CCCC2)[nH+]1	mol19947	Nc1nc(NC2CCCC2)cc(C2CCNCC2)n1
6.6	OCHEM	2	1	C[NH2+][C@@H]1CCN(c2cc[nH+]c(NC(C)C)c2)C1,CN[C@@H]1CC[NH+](c2cc[nH+]c(NC(C)C)c2)C1,CN[C@@H]1CC[NH+](c2ccnc([NH2+]C(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2ccnc([NH2+]C(C)C)c2)C1,CN[C@@H]1CCN(c2cc[nH+]c([NH2+]C(C)C)c2)C1,C[NH2+][C@@H]1CC[NH+](c2ccnc(NC(C)C)c2)C1	C[NH2+][C@@H]1CCN(c2ccnc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc[nH+]c(NC(C)C)c2)C1,CN[C@@H]1CC[NH+](c2ccnc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2ccnc([NH2+]C(C)C)c2)C1	mol19950	CN[C@@H]1CCN(c2ccnc(NC(C)C)c2)C1
6.3	OCHEM	2	1	C[NH2+][C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc([NH3+])nc(NC(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc(N)[nH+]c(NC(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)n2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc([NH3+])[nH+]c(NC(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc(N)nc([NH2+]C(C)C)n2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c([NH2+]C(C)C)n2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc([NH2+]C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)[nH+]2)C1	CN[C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)n2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)n2)C1,CN[C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)n2)C1,CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)n2)C1	mol19953	CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)n2)C1
6.1	OCHEM	2	1	Nc1cc(C2CC[NH2+]CC2)cc([NH2+]C2CCCC2)n1,[NH3+]c1cc(C2CCNCC2)cc(NC2CCCC2)[nH+]1,[NH3+]c1cc(C2CCNCC2)cc([NH2+]C2CCCC2)n1,[NH3+]c1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)n1,Nc1cc(C2CCNCC2)cc([NH2+]C2CCCC2)[nH+]1,Nc1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)[nH+]1	Nc1cc(C2CCNCC2)cc(NC2CCCC2)[nH+]1,[NH3+]c1cc(C2CCNCC2)cc(NC2CCCC2)n1,Nc1cc(C2CCNCC2)cc([NH2+]C2CCCC2)n1,Nc1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)n1	mol19946	Nc1cc(C2CCNCC2)cc(NC2CCCC2)n1
6.4	OCHEM	2	1	C[NH2+][C@@H]1CCN(c2cc[nH+]c(NC(C)C)n2)C1,CN[C@@H]1CCN(c2ccnc([NH2+]C(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc[nH+]c([NH2+]C(C)C)n2)C1,CN[C@@H]1CC[NH+](c2ccnc([NH2+]C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2ccnc(NC(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2ccnc(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc[nH+]c(NC(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc[nH+]c(NC(C)C)n2)C1,C[NH2+][C@@H]1CC[NH+](c2ccnc(NC(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2ccnc([NH2+]C(C)C)n2)C1	CN[C@@H]1CCN(c2ccnc(NC(C)C)[nH+]2)C1,CN[C@@H]1CCN(c2cc[nH+]c(NC(C)C)n2)C1,CN[C@@H]1CC[NH+](c2ccnc(NC(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2ccnc(NC(C)C)n2)C1,CN[C@@H]1CCN(c2ccnc([NH2+]C(C)C)n2)C1	mol19952	CN[C@@H]1CCN(c2ccnc(NC(C)C)n2)C1
6.5	OCHEM	2	1	C[NH2+][C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1,CN[C@@H]1CC[NH+](c2cc([NH3+])nc(NC(C)C)c2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1,CN[C@@H]1CC[NH+](c2cc(N)[nH+]c(NC(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1,CN[C@@H]1CC[NH+](c2cc(N)nc([NH2+]C(C)C)c2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c([NH2+]C(C)C)c2)C1,CN[C@@H]1CCN(c2cc([NH3+])[nH+]c(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc([NH2+]C(C)C)c2)C1	CN[C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1	mol19951	CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1
6.0	OCHEM	2	1	C[NH2+][C@@H]1CC[NH+](c2cc(CCl)nc(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCl)nc(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(CCl)[nH+]c(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(CCl)[nH+]c([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCl)nc([NH3+])n2)C1,CN[C@@H]1CCN(c2cc(CCl)nc([NH3+])[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CCl)[nH+]c(N)n2)C1,CN[C@@H]1CC[NH+](c2cc(CCl)nc(N)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(CCl)nc([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(CCl)[nH+]c(N)n2)C1	C[NH2+][C@@H]1CCN(c2cc(CCl)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CCl)nc(N)[nH+]2)C1,CN[C@@H]1CCN(c2cc(CCl)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(CCl)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(CCl)[nH+]c(N)n2)C1	mol19958	CN[C@@H]1CCN(c2cc(CCl)nc(N)n2)C1
6.3	OCHEM	2	1	CN[C@@H]1CCN(c2cc([NH3+])nc(C(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(N)[nH+]c(C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(C(C)C)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2cc(N)nc(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc([NH3+])[nH+]c(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c(C(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc(N)nc(C(C)C)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc([NH3+])nc(C(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc([NH3+])nc(C(C)C)n2)C1	CN[C@@H]1CCN(c2cc(N)[nH+]c(C(C)C)n2)C1,CN[C@@H]1CC[NH+](c2cc(N)nc(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc(C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc(N)nc(C(C)C)[nH+]2)C1	mol19955	CN[C@@H]1CCN(c2cc(N)nc(C(C)C)n2)C1
6.5	OCHEM	2	1	Nc1cc([NH+]2CC[NH2+]CC2)cc(NC2CCCC2)n1,Nc1cc(N2CC[NH2+]CC2)cc([NH2+]C2CCCC2)n1,[NH3+]c1cc([NH+]2CCNCC2)cc(NC2CCCC2)n1,[NH3+]c1cc(N2CCNCC2)cc([NH2+]C2CCCC2)n1,[NH3+]c1cc(N2CCNCC2)cc(NC2CCCC2)[nH+]1,Nc1cc([NH+]2CCNCC2)cc([NH2+]C2CCCC2)n1,Nc1cc(N2CCNCC2)cc([NH2+]C2CCCC2)[nH+]1,Nc1cc(N2CC[NH2+]CC2)cc(NC2CCCC2)[nH+]1,[NH3+]c1cc(N2CC[NH2+]CC2)cc(NC2CCCC2)n1,Nc1cc([NH+]2CCNCC2)cc(NC2CCCC2)[nH+]1	[NH3+]c1cc(N2CCNCC2)cc(NC2CCCC2)n1,Nc1cc([NH+]2CCNCC2)cc(NC2CCCC2)n1,Nc1cc(N2CC[NH2+]CC2)cc(NC2CCCC2)n1,Nc1cc(N2CCNCC2)cc(NC2CCCC2)[nH+]1,Nc1cc(N2CCNCC2)cc([NH2+]C2CCCC2)n1	mol19957	Nc1cc(N2CCNCC2)cc(NC2CCCC2)n1
6.5	OCHEM	2	1	CN[C@@H]1CC[NH+](c2ccnc(C(C)C)[nH+]2)C1,C[NH2+][C@@H]1CCN(c2cc[nH+]c(C(C)C)n2)C1,C[NH2+][C@@H]1CCN(c2ccnc(C(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2cc[nH+]c(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc[nH+]c(C(C)C)[nH+]2)C1,C[NH2+][C@@H]1CC[NH+](c2ccnc(C(C)C)n2)C1	C[NH2+][C@@H]1CCN(c2ccnc(C(C)C)n2)C1,CN[C@@H]1CCN(c2ccnc(C(C)C)[nH+]2)C1,CN[C@@H]1CC[NH+](c2ccnc(C(C)C)n2)C1,CN[C@@H]1CCN(c2cc[nH+]c(C(C)C)n2)C1	mol19954	CN[C@@H]1CCN(c2ccnc(C(C)C)n2)C1
7.6	OCHEM	1	0	Fc1ccc2c(c1)[NH+](CCCN1CCCC1)c1cc(F)ccc1CC2,Fc1ccc2c(c1)N(CCC[NH+]1CCCC1)c1cc(F)ccc1CC2	Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2	mol16996	Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2
7.9	OCHEM	1	0	Fc1ccc2c(c1)[NH+](CCCN1CCCC1)c1cc(F)ccc1CC2,Fc1ccc2c(c1)N(CCC[NH+]1CCCC1)c1cc(F)ccc1CC2	Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2	mol16996	Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2
7.7	OCHEM	1	0	CC[NH+](CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21,CCN(CC)CCC[NH+]1c2cc(F)ccc2CCc2ccc(F)cc21	CCN(CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	mol16997	CCN(CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21
7.6	OCHEM	1	0	CC[NH+](CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21,CCN(CC)CCC[NH+]1c2cc(F)ccc2CCc2ccc(F)cc21	CCN(CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	mol16997	CCN(CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21
7.6	OCHEM	1	0	Fc1ccc2c(c1)[NH+](CCCN1CCOCC1)c1cc(F)ccc1CC2,Fc1ccc2c(c1)N(CCC[NH+]1CCOCC1)c1cc(F)ccc1CC2	Fc1ccc2c(c1)N(CCCN1CCOCC1)c1cc(F)ccc1CC2	mol16994	Fc1ccc2c(c1)N(CCCN1CCOCC1)c1cc(F)ccc1CC2
7.6	OCHEM	1	0	CN(C)CCC[NH+]1c2cc(F)ccc2CCc2ccc(F)cc21,C[NH+](C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	mol16993	CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21
7.7	OCHEM	1	0	CN(C)CCC[NH+]1c2cc(F)ccc2CCc2ccc(F)cc21,C[NH+](C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21	mol16993	CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21
7.6	OCHEM	1	0	Fc1ccc2c(c1)N(CCC[NH+]1CCCCC1)c1cc(F)ccc1CC2,Fc1ccc2c(c1)[NH+](CCCN1CCCCC1)c1cc(F)ccc1CC2	Fc1ccc2c(c1)N(CCCN1CCCCC1)c1cc(F)ccc1CC2	mol16995	Fc1ccc2c(c1)N(CCCN1CCCCC1)c1cc(F)ccc1CC2
8.1	OCHEM	1	0	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1C[NH2+]CCO1	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1CNCCO1	mol19723	O=c1cc(-c2ccccc2)c2ccccc2n1CC1CNCCO1
8.9	OCHEM	1	0	c1c[nH+]c2c(c1)C[C@@]1(CN3CCC1CC3)O2,c1cnc2c(c1)C[C@@]1(C[NH+]3CCC1CC3)O2	c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2	mol19722	c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
7.6	OCHEM	1	0	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1C[NH+]2CCC1(F)CC2	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1CN2CCC1(F)CC2	mol19724	O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1(F)CC2
10.1	OCHEM	1	0	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1C[NH+]2CCC1CC2	O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1CN2CCC1CC2	mol19721	O=c1cc(-c2ccccc2)c2ccccc2n1CC1CN2CCC1CC2
7.15	OCHEM	1	0	CC(C)(C)[C@@]1(O)CC[NH+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1	mol16805	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
5.9	Baltruschat ChEMBL	1	0	CC(C)(C)[C@@]1(O)CC[NH+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1	mol16805	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
9.12	OCHEM	1	0	c1ccc([C@H]2C[NH+]3CCC[C@H]3c3ccccc32)cc1	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1	mol32234	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
9.11999988555908	QSARToolbox	1	0	c1ccc([C@H]2C[NH+]3CCC[C@H]3c3ccccc32)cc1	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1	mol32234	c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
6.4	OCHEM	1	0	C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1	C[NH+](C)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1,C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc4c(F)c(=O)ccc4c3oc2c1,CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1	mol20049	CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4c(F)c(=O)ccc4c3oc2c1
7.5	OCHEM	1	0	C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1	C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3ccc4cc(=O)ccc4c3oc2c1,C[NH+](C)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1,CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1	mol20051	CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1
7.2	OCHEM	1	0	C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(F)c4cc(=O)ccc4c3oc2c1	CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(F)c4cc(=O)ccc4c3oc2c1,C[NH+](C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)[O-])c3cc(F)c4cc(=O)ccc4c3oc2c1,C[NH+](C)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3cc(F)c4cc(=O)ccc4c3oc2c1	mol20050	CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3cc(F)c4cc(=O)ccc4c3oc2c1
10.98	OCHEM	0	-1	CCN(CC)CCCCCOc1cc2oc3cc(OCCCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C,CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,CCN(CC)CCCCCOc1cc2oc3cc(OCCCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC	CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	mol18633	CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
10.98	OCHEM	0	-1	CCN(CC)CCCCOc1cc2oc3cc(OCCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC,CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,CCN(CC)CCCCOc1cc2oc3cc(OCCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	mol18634	CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
11.27	OCHEM	0	-1	COc1c(OCCCC[NH+]2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCC[NH+]4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol18631	COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
8.36	OCHEM	1	0	COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol18629	COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
2.25	OCHEM	2	1	COc1c(OCCCCn2ccc[nH+]2)cc2oc3cc(OCCCCn4ccc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	COc1c(OCCCCn2ccc[nH+]2)cc2oc3cc(OCCCCn4ccc[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4ccc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2ccc[nH+]2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	mol18628	COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
10.98	OCHEM	0	-1	CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,CCN(CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C,CCN(CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC	CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	mol18635	CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
11.22	OCHEM	0	-1	COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCC[NH+]2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCC[NH+]4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol18630	COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
10.98	OCHEM	0	-1	CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCC[NH+](CC)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC,CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C	mol18632	CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
2.2	OCHEM	2	1	COc1c(OCCCCn2c[nH+]c[nH+]2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4c[nH+]c[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4c[nH+]c[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]c[nH+]2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4c[nH+]c[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]c[nH+]2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4cnc[nH+]4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]c[nH+]2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cnc[nH+]2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4c[nH+]c[nH+]4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2c[nH+]cn2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4c[nH+]cn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	mol18627	COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
6.4	OCHEM	-2	-3	O=C([O-])c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1,O=C(O)c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1,O=C([O-])c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1	O=C([O-])c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1	mol32235	O=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
4.8	OCHEM	-2	-3	O=C(O)CSc1c(F)c(F)c(C(=O)[O-])c(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c1F,O=C([O-])CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c1F,O=C([O-])CSc1c(F)c(F)c(C(=O)[O-])c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F	O=C([O-])CSc1c(F)c(F)c(C(=O)[O-])c(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c1F	mol32236	O=C(O)CSc1c(F)c(F)c(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1F
8.89	OCHEM	0	-1	O=c1cc(Cc2ccc(O)cc2)oc2ccc(O)cc12	O=c1cc(Cc2ccc(O)cc2)oc2ccc([O-])cc12,O=c1cc(Cc2ccc([O-])cc2)oc2ccc(O)cc12	mol16062	O=c1cc(Cc2ccc(O)cc2)oc2ccc(O)cc12
7.35	OCHEM	0	-1	COc1ccc(Cc2cc(=O)c3ccc(O)cc3o2)cc1	COc1ccc(Cc2cc(=O)c3ccc([O-])cc3o2)cc1	mol16063	COc1ccc(Cc2cc(=O)c3ccc(O)cc3o2)cc1
6.85	OCHEM	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12	O=c1cc(-c2ccccc2)oc2cc([O-])c(O)cc12,O=c1cc(-c2ccccc2)oc2cc(O)c([O-])cc12	mol16606	O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
5.3	OCHEM	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)c([N+](=O)[O-])cc12	O=c1cc(-c2ccccc2)oc2cc([O-])c([N+](=O)[O-])cc12	mol16607	O=c1cc(-c2ccccc2)oc2cc(O)c([N+](=O)[O-])cc12
12.0	OCHEM	-1	-2	NC1=[NH+]Cc2cc([O-])c([O-])cc2N1,NC1=NCc2cc([O-])c(O)cc2N1,NC1=NCc2cc(O)c([O-])cc2N1	NC1=NCc2cc([O-])c([O-])cc2N1	mol20849	NC1=NCc2cc(O)c(O)cc2N1
9.84	OCHEM	0	-1	N[C@H]1CCc2c(ccc(O)c2O)C1,[NH3+][C@H]1CCc2c(ccc(O)c2[O-])C1,[NH3+][C@H]1CCc2c(ccc([O-])c2O)C1	N[C@H]1CCc2c(ccc([O-])c2O)C1,[NH3+][C@H]1CCc2c(ccc([O-])c2[O-])C1,N[C@H]1CCc2c(ccc(O)c2[O-])C1	mol20852	NC1CCc2c(ccc(O)c2O)C1
11.1	OCHEM	1	0	COc1cc2c(cc1OC)NC(N)=[NH+]C2	COc1cc2c(cc1OC)NC(N)=NC2	mol20851	COc1cc2c(cc1OC)NC(N)=NC2
9.84	OCHEM	0	-1	N[C@H]1CCc2cc(O)c(O)cc2C1,[NH3+][C@H]1CCc2cc(O)c([O-])cc2C1,[NH3+][C@H]1CCc2cc([O-])c(O)cc2C1	N[C@H]1CCc2cc(O)c([O-])cc2C1,[NH3+][C@H]1CCc2cc([O-])c([O-])cc2C1,N[C@H]1CCc2cc([O-])c(O)cc2C1	mol20850	NC1CCc2cc(O)c(O)cc2C1
9.18	OCHEM	1	0	CC(C)NC[C@@H](O)COc1cc2ccccc2cc1OC[C@@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1cc2ccccc2cc1OC[C@@H](O)CNC(C)C	mol21690	CC(C)NCC(O)COc1cc2ccccc2cc1OCC(O)CNC(C)C
9.22	OCHEM	1	0	CC(C)NC[C@H](O)COc1ccccc1OC[C@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1ccccc1OC[C@@H](O)CNC(C)C	mol21684	CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
9.22000026702881	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccccc1OC[C@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1ccccc1OC[C@@H](O)CNC(C)C	mol21684	CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
9.24	OCHEM	2	1	CC(C)[NH2+]C[C@@H](O)COc1cccc(C(C)C)c1OC[C@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1cccc(C(C)C)c1OC[C@H](O)C[NH2+]C(C)C,CC(C)NC[C@@H](O)COc1c(OC[C@H](O)C[NH2+]C(C)C)cccc1C(C)C	mol21686	CC(C)NCC(O)COc1cccc(C(C)C)c1OCC(O)CNC(C)C
9.17	OCHEM	1	0	CC(C)NC[C@@H](O)COc1cc2c(cc1OC[C@H](O)C[NH2+]C(C)C)CCCC2	CC(C)NC[C@@H](O)COc1cc2c(cc1OC[C@H](O)CNC(C)C)CCCC2	mol21689	CC(C)NCC(O)COc1cc2c(cc1OCC(O)CNC(C)C)CCCC2
9.23	OCHEM	2	1	Cc1cccc(OC[C@@H](O)C[NH2+]C(C)C)c1OC[C@H](O)C[NH2+]C(C)C	Cc1cccc(OC[C@@H](O)C[NH2+]C(C)C)c1OC[C@H](O)CNC(C)C,Cc1cccc(OC[C@@H](O)CNC(C)C)c1OC[C@H](O)C[NH2+]C(C)C	mol21685	Cc1cccc(OCC(O)CNC(C)C)c1OCC(O)CNC(C)C
9.3	OCHEM	2	1	CC(C)[NH2+]C[C@@H](O)COc1ccc(C(C)C)cc1OC[C@H](O)C[NH2+]C(C)C	CC(C)NC[C@@H](O)COc1ccc(C(C)C)cc1OC[C@H](O)C[NH2+]C(C)C,CC(C)NC[C@@H](O)COc1cc(C(C)C)ccc1OC[C@H](O)C[NH2+]C(C)C	mol21688	CC(C)NCC(O)COc1ccc(C(C)C)cc1OCC(O)CNC(C)C
9.24	OCHEM	2	1	Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1	Cc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(OC[C@@H](O)CNC(C)C)c1,Cc1ccc(OC[C@H](O)CNC(C)C)c(OC[C@@H](O)C[NH2+]C(C)C)c1	mol21687	Cc1ccc(OCC(O)CNC(C)C)c(OCC(O)CNC(C)C)c1
5.179	OCHEM	0	-1	Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)ccc21,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)ccc21	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)ccc21	mol17195	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)ccc21
6.43	OCHEM	0	-1	Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1c([N+](=O)[O-])cnc1C,Cc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2C[C@H](O)Cn1c([N+](=O)[O-])c[nH+]c1C	Cc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2C[C@H](O)Cn1c([N+](=O)[O-])cnc1C	mol17194	Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C
5.718	OCHEM	0	-1	COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@@H](O)Cn1c([N+](=O)[O-])cnc1C,COc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2C[C@@H](O)Cn1c([N+](=O)[O-])c[nH+]c1C	COc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2C[C@@H](O)Cn1c([N+](=O)[O-])cnc1C	mol17200	COc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C
5.257	OCHEM	0	-1	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cc(Cl)cc(Cl)c21,Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(Cl)cc(Cl)c21	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(Cl)cc(Cl)c21	mol17198	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(Cl)cc(Cl)c21
5.145	OCHEM	0	-1	Cc1[nH+]cc([N+](=O)[O-])n1C[C@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(Cl)cc21,Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21	Cc1ncc([N+](=O)[O-])n1C[C@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(Cl)cc21	mol17197	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21
5.599	OCHEM	0	-1	Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2ccc(C(F)(F)F)cc21,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2ccc(C(F)(F)F)cc21	mol17196	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21
5.121	OCHEM	0	-1	Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cccc(F)c21,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cccc(F)c21	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cccc(F)c21	mol17199	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cccc(F)c21
5.326	OCHEM	0	-1	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21,Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)cc(F)c21	Cc1ncc([N+](=O)[O-])n1C[C@@H](O)Cn1cc(C(=O)[O-])c(=O)c2cc(F)cc(F)c21	mol17193	Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21
3.9	OCHEM	1	0	[NH3+]c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol21672	Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
3.0	OCHEM	1	0	C[NH+](C)c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	CN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol21677	CN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
3.7	OCHEM	1	0	C[NH2+]c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	CNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol21673	CNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
3.7	OCHEM	1	0	CCC(CC)[NH2+]c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	CCC(CC)Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol21674	CCC(CC)Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
6.1	OCHEM	1	0	CC(C)(C)[NH2+]c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	CC(C)(C)Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol17202	CC(C)(C)Nc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
3.9	OCHEM	1	0	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c2ccccc2c(C#Cc2ccc([NH2+]C3CCCCC3)cc2)c2ccccc12	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c2ccccc2c(C#Cc2ccc(NC3CCCCC3)cc2)c2ccccc12	mol21675	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c2ccccc2c(C#Cc2ccc(NC3CCCCC3)cc2)c2ccccc12
3.5	OCHEM	1	0	CCCC[NH2+]c1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	CCCCNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1	mol21676	CCCCNc1ccc(C#Cc2c3ccccc3c(C#Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c3ccccc23)cc1
10.2	OCHEM	0	-1	COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1C#N	COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@@H]1C#N,COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1C#N	mol21030	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C#N
5.0	OCHEM	0	-1	COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-]	COC(=O)C[C@@H]1c2ccc(Cl)cc2[N-]C(=O)[C@H]1[N+](=O)[O-],COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C-]1[N+](=O)[O-]	mol32237	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-]
11.0	OCHEM	0	-1	COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1C(=O)OC	COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C-]1C(=O)OC,COC(=O)C[C@@H]1c2ccc(Cl)cc2[N-]C(=O)[C@H]1C(=O)OC	mol32238	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)OC
11.0	OCHEM	0	-1	COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1S(C)(=O)=O	COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@H]1S(C)(=O)=O,COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1S(C)(=O)=O	mol32239	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(C)(=O)=O
9.9	OCHEM	0	-1	COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@@H]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol21032	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
10.8	OCHEM	0	-1	COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1S(=O)(=O)c1ccccc1	COC(=O)C[C@@H]1c2ccc(Cl)cc2[N-]C(=O)[C@H]1S(=O)(=O)c1ccccc1,COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C-]1S(=O)(=O)c1ccccc1	mol21031	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccccc1
9.0	OCHEM	0	-1	COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1C(=O)c1ccccc1	COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1C(=O)c1ccccc1,COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@@H]1C(=O)c1ccccc1	mol32240	COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C(=O)c1ccccc1
9.48	OCHEM	1	0	C[NH2+]Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c1	CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c1	mol19979	CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(OC)cc2)c1
9.31	OCHEM	1	0	C[NH2+]Cc1cc(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c1	CNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c1	mol19981	CNCc1cc(-c2cccc(F)c2)n(S(=O)(=O)c2ccc(C)cc2)c1
9.49	OCHEM	1	0	C[NH2+]Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1	CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1	mol19978	CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c1
9.3	OCHEM	1	0	C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc[nH+]c2)c1	CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1	mol19977	CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
9.4	OCHEM	1	0	C[NH2+]Cc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c1	CNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c1	mol19982	CNCc1cc(-c2ccc(F)cc2)n(S(=O)(=O)c2ccc(C)cc2)c1
9.48	OCHEM	1	0	C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(C)cc2)c1	CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(C)cc2)c1	mol19980	CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(C)cc2)c1
8.0	OCHEM	1	0	OCCCCCNCc1c2ccccc2c(C[NH2+]CCCCCO)c2ccccc12	OCCCCCNCc1c2ccccc2c(CNCCCCCO)c2ccccc12	mol16153	OCCCCCNCc1c2ccccc2c(CNCCCCCO)c2ccccc12
6.7	OCHEM	1	0	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OC[C@@H]3F)c2)nc1,N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)[nH+]c1	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1	mol20556	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1
7.3	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=[NH+]1,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1	mol20558	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1
9.0	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)CCSC(N)=N1,C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=[NH+]1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1	mol20565	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
5.8	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)OCC1(F)F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)OCC1(F)F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F	mol20563	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
7.3	OCHEM	1	0	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)[nH+]c1,N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=[NH+]3)c2)nc1	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1	mol20559	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1
5.9	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)O[C@H](C(F)(F)F)[C@@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F	mol20554	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F
6.3	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)N=C(N)OCC1(F)F,C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)[NH+]=C(N)OCC1(F)F	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F	mol20566	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F
5.1	OCHEM	1	0	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OCC3(F)F)c2)nc1,N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)[nH+]c1	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1	mol20552	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1
5.8	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)O[C@@H](C(F)(F)F)[C@@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F	mol20553	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F
8.1	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)OC[C@@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)OC[C@@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F	mol20561	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F
6.1	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)[NH+]=C(N)SCC1(F)F,C[C@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)N=C(N)SCC1(F)F	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F	mol20564	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)SCC1(F)F
7.4	OCHEM	1	0	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[NH+]=C(N)OC[C@H]1F,C[C@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)N=C(N)OC[C@H]1F	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F	mol20560	C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F
6.3	OCHEM	1	0	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=[NH+]3)c2)nc1,N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)[nH+]c1	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1	mol20555	N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
9.8	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=[NH+]1,C[C@@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)CCOC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1	mol20567	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1
7.0	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=[NH+]1	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1	mol20557	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
9.7	OCHEM	1	0	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=[NH+]1,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)c[nH+]3)ccc2F)CCOC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1	mol20562	C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1
5.83	OCHEM	1	0	O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](C(F)F)C2	O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)F)C2	mol20644	O=[N+]([O-])c1ccc2c(c1)CNC(C(F)F)C2
6.42	OCHEM	1	0	FC(F)[C@H]1Cc2ccccc2C[NH2+]1	FC(F)[C@H]1Cc2ccccc2CN1	mol20643	FC(F)C1Cc2ccccc2CN1
6.12	OCHEM	1	0	FC(F)[C@H]1Cc2ccc(Br)cc2C[NH2+]1	FC(F)[C@H]1Cc2ccc(Br)cc2CN1	mol20645	FC(F)C1Cc2ccc(Br)cc2CN1
7.7	OCHEM	0	-1	CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(=O)C(O)=C1OC	CCCCCCCCCCCCCCCCSC[C@H]([O-])[C@@H]1OC(=O)C(O)=C1OC,CCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(=O)C([O-])=C1OC	mol32241	CCCCCCCCCCCCCCCCSCC(O)C1OC(=O)C(O)=C1OC
3.32	OCHEM	0	-1	CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(O)=C(OC)C1=O	CCCCCCCCCCCCCCCCSC[C@@H](O)[c-]1oc(O)c(OC)c1=O,CCCCCCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC([O-])=C(OC)C1=O,CCCCCCCCCCCCCCCCSC[C@@H]([O-])[C@@H]1OC(O)=C(OC)C1=O	mol32242	CCCCCCCCCCCCCCCCSCC(O)C1OC(O)=C(OC)C1=O
7.4	OCHEM	1	0	Cc1ccc(Cn2c([C@H]3CNCCO3)[nH+]c3ccccc32)cc1C,Cc1ccc(Cn2c([C@H]3C[NH2+]CCO3)nc3ccccc32)cc1C	Cc1ccc(Cn2c([C@H]3CNCCO3)nc3ccccc32)cc1C	mol16105	Cc1ccc(Cn2c(C3CNCCO3)nc3ccccc32)cc1C
7.5	OCHEM	1	0	Cc1ccc(Cn2c([C@@H]3CNCCS3)[nH+]c3ccccc32)cc1C,Cc1ccc(Cn2c([C@@H]3C[NH2+]CCS3)nc3ccccc32)cc1C	Cc1ccc(Cn2c([C@@H]3CNCCS3)nc3ccccc32)cc1C	mol16106	Cc1ccc(Cn2c([C@@H]3CNCCS3)nc3ccccc32)cc1C
4.09	OCHEM	0	-1	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C-]1O[C@@H]1C(=O)O,CC(C)CCNC(=O)[C@H](CC(C)C)[N-]C(=O)[C@H]1O[C@@H]1C(=O)O,CC(C)CC[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-],CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C-]1C(=O)O	mol32243	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
3.93	OCHEM	0	-1	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C-]1O[C@@H]1C(=O)O,CC(C)CCNC(=O)[C@H](CC(C)C)[N-]C(=O)[C@H]1O[C@@H]1C(=O)O,CC(C)CC[N-]C(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)[O-],CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C-]1C(=O)O	mol32243	CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
4.5	OCHEM	0	-1	Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21,Cn1c(-c2cccc[nH+]2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)CCC3)cc21	Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)CCC3)cc21	mol18626	Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
6.5	OCHEM	0	-1	COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O,COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]	COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]	mol18624	COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
6.5	OCHEM	0	-1	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)[O-]	mol18625	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
8.9	OCHEM	1	0	[NH3+]C[C@H](COCc1cccc2ccccc12)OC(=O)NCCCCCCO	NC[C@H](COCc1cccc2ccccc12)OC(=O)NCCCCCCO	mol20412	NC[C@H](COCc1cccc2ccccc12)OC(=O)NCCCCCCO
8.16	OCHEM	0	-1	O=c1[nH][nH]c2ccccc12	O=c1[n-][nH]c2ccccc12,O=c1[nH][n-]c2ccccc12	mol24734	O=c1[nH][nH]c2ccccc12
8.64999961853027	QSARToolbox	0	-1	O=c1[nH][nH]c2ccccc12	O=c1[n-][nH]c2ccccc12,O=c1[nH][n-]c2ccccc12	mol24734	O=c1[nH][nH]c2ccccc12
7.53	OCHEM	0	-1	Oc1n[nH]c2ccc(Cl)cc12	Oc1n[n-]c2ccc(Cl)cc12,[O-]c1n[nH]c2ccc(Cl)cc12	mol32244	Oc1n[nH]c2ccc(Cl)cc12
7.28	OCHEM	0	-1	Oc1n[nH]c2c(Cl)cccc12	Oc1n[n-]c2c(Cl)cccc12,[O-]c1n[nH]c2c(Cl)cccc12	mol32245	Oc1n[nH]c2c(Cl)cccc12
7.59	OCHEM	0	-1	Oc1n[nH]c2cc(Cl)ccc12	[O-]c1n[nH]c2cc(Cl)ccc12,Oc1n[n-]c2cc(Cl)ccc12	mol32246	Oc1n[nH]c2cc(Cl)ccc12
7.51	OCHEM	0	-1	Oc1n[nH]c2cccc(Br)c12	[O-]c1n[nH]c2cccc(Br)c12,Oc1n[n-]c2cccc(Br)c12	mol32247	Oc1n[nH]c2cccc(Br)c12
6.52	OCHEM	0	-1	O=[N+]([O-])c1ccc2c([O-])[nH][nH+]c2c1,O=[N+]([O-])c1ccc2c(O)[nH]nc2c1	O=[N+]([O-])c1ccc2c([O-])[nH]nc2c1,O=[N+]([O-])c1ccc2c(O)[n-]nc2c1	mol32248	O=[N+]([O-])c1ccc2c(O)[nH]nc2c1
7.84	OCHEM	0	-1	Oc1n[nH]c2cc(F)ccc12	[O-]c1n[nH]c2cc(F)ccc12,Oc1n[n-]c2cc(F)ccc12	mol32249	Oc1n[nH]c2cc(F)ccc12
9.44	OCHEM	0	-1	O=C1Nc2c(Cl)cccc2C1=O	O=C1[N-]c2c(Cl)cccc2C1=O	mol32250	O=C1Nc2c(Cl)cccc2C1=O
7.51	OCHEM	0	-1	Oc1n[nH]c2cccc(Cl)c12	Oc1n[n-]c2cccc(Cl)c12,[O-]c1n[nH]c2cccc(Cl)c12	mol32251	Oc1n[nH]c2cccc(Cl)c12
6.8	OCHEM	0	-1	COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-]	COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc([O-])cc1)NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)O,COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC)CC(=O)[O-],COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)OC)CC(=O)O	mol16608	COC(=O)C(Cc1ccc(O)cc1)NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(Cc1ccc(O)cc1)C(=O)OC)CC(=O)O
4.61	OCHEM	0	-1	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C	COC(=O)[C@H](Cc1ccccc1)[N-]C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)[O-])cc32)c1C,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[n-]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)[N-]c3ccc(C(=O)O)cc32)c1C	mol32252	COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c1C
4.1	OCHEM	0	-1	Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O	Cc1[n-]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,Cc1[nH]c(/C=C2\C(=O)[N-]c3ccccc32)c(C)c1CCC(=O)O,Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)[O-]	mol32253	Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
3.0	OCHEM	0	-1	COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2	COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)[N-][C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2,COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c1C)C(=O)N2,COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)[N-]2,COC(=O)c1ccc2c(c1)/C(=C/c1[n-]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2	mol32254	COC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2
3.0	OCHEM	0	-1	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	Cc1[nH]c(/C=C2\C(=O)[N-]c3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,Cc1[n-]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)[N-][C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol32255	Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.04	OCHEM	0	-1	COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC	COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)[N-][C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)[N-]2)C(=O)OC,COC(=O)CC[C@H]([N-]C(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[n-]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC	mol32256	COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC
3.01	OCHEM	0	-1	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc32)c1C)C(=O)OC,COC(=O)CC[C@H]([N-]C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)[N-]c3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1c(C)[n-]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC,COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)[N-][C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC	mol32257	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC
3.0	OCHEM	0	-1	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[n-]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2,COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c1C)C(=O)N2,COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)[N-][C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2,COC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2,COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)[N-]2	mol32258	COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2
5.47	OCHEM	0	-1	COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC	COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[n-]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@@H]([N-]C(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)[O-])c1C)C(=O)N2)C(=O)OC,COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)[N-]2)C(=O)OC	mol32259	COC(=O)CC[C@@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC
9.23	OCHEM	0	-1	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CN)C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CN)C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C[NH3+])C(N)=O)[C@@H](C)O)C(C)C	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CN)C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CN)C(N)=O)[C@@H](C)O)C(C)C	mol32260	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CN)C(N)=O)[C@@H](C)O)C(C)C
8.12	OCHEM	2	1	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(N)=O)[C@@H](C)O)C(C)C	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCN)C(N)=O)[C@@H](C)O)C(C)C	mol32261	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCN)C(N)=O)[C@@H](C)O)C(C)C
7.83	OCHEM	2	1	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCN)C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C	mol32262	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCN)C(N)=O)[C@@H](C)O)C(C)C
8.17	OCHEM	1	0	CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O	CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O,CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)[NH3+])C(C)C)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O	mol32263	CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
8.24	OCHEM	2	1	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C	mol32264	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
7.13	OCHEM	1	0	CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C,CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C	mol32265	CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C
8.01	OCHEM	1	0	CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C	CC[C@H](C)[C@@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C,CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C	mol32266	CC[C@H](C)[C@@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)C(C)C)C(C)C
9.35	OCHEM	0	-1	O=C1[C@H](NC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,O=C1[C@H]([NH2+]C[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc([O-])cc2)N1c1ccc(F)cc1	O=C1[C@H](NC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc([O-])cc2)N1c1ccc(F)cc1	mol19554	O=C1[C@H](NC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
9.35	OCHEM	0	-1	O=C1[C@H]([NH2+]C[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc([O-])cc2)N1c1ccc(F)cc1,O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1	O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc([O-])cc2)N1c1ccc(F)cc1	mol19555	O=C1[C@H](NC[C@@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
8.8	OCHEM	0	-1	Nn1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1=O	Nn1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)c1=O,Nn1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)c1=O,Nn1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)c1=O,[NH-]n1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1=O	mol32267	Nn1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1=O
4.6799998	OCHEM	1	0	Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(O)=[OH+])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1N=[NH+]c1ccc(C(=O)[O-])cc1	Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1	mol32268	Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1
3.4000001	OCHEM	1	0	Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(O)=[OH+])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccc(C(=O)[O-])cc1,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc(C(=O)[O-])cc1,Nc1[nH][nH+]c(N)c1N=[NH+]c1ccc(C(=O)[O-])cc1	Nc1n[nH]c([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=[NH+]c1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(C(=O)[O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(C(=O)[O-])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(C(=O)[O-])cc1	mol32268	Nc1n[nH]c(N)c1N=Nc1ccc(C(=O)O)cc1
4.5	OCHEM	0	-1	Cc1ccccc1C=CC(=O)O	Cc1ccccc1C=CC(=O)[O-]	mol32269	Cc1ccccc1C=CC(=O)O
4.6799998	OCHEM	0	-1	O=C(O)[C@H]1C[C@H]1c1ccccc1	O=C([O-])[C@H]1C[C@H]1c1ccccc1	mol32270	O=C(O)C1CC1c1ccccc1
4.51000022888184	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]1c1ccccc1	O=C([O-])[C@H]1C[C@H]1c1ccccc1	mol32270	O=C(O)C1CC1c1ccccc1
3.5	OCHEM	0	-1	O=C(O)CSC=Cc1ccccc1	O=C([O-])CSC=Cc1ccccc1	mol32271	O=C(O)CSC=Cc1ccccc1
11.07	OCHEM	0	-1	COc1ccccc1C=CC=NO	COc1ccccc1C=CC=N[O-]	mol32272	COc1ccccc1C=CC=NO
9.2600002	OCHEM	0	-1	C[NH+](C)c1ccc(NC(=O)C=N[O-])cc1,CN(C)c1ccc(NC(=O)C=NO)cc1	CN(C)c1ccc(NC(=O)C=N[O-])cc1,CN(C)c1ccc([N-]C(=O)C=NO)cc1	mol32273	CN(C)c1ccc(NC(=O)C=NO)cc1
4.9400001	OCHEM	1	0	CN(C)c1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)c1ccc(NC(=O)C=NO)cc1,CN(C)c1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)c1ccc(NC(=O)C=N[O-])cc1,CN(C)c1ccc(NC(=O)C=NO)cc1	mol32273	CN(C)c1ccc(NC(=O)C=NO)cc1
4.94000005722046	QSARToolbox	1	0	CN(C)c1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)c1ccc(NC(=O)C=NO)cc1,CN(C)c1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)c1ccc(NC(=O)C=N[O-])cc1,CN(C)c1ccc(NC(=O)C=NO)cc1	mol32273	CN(C)c1ccc(NC(=O)C=NO)cc1
-0.97000003	OCHEM	2	1	Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](C[OH2+])O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@@H]([OH2+])[C@@H](CO)O2)c(O)[nH+]1,Nc1nc([OH2+])c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc([OH2+])c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(O)[nH+]1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)c2n1,Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c([OH2+])[nH+]1,Nc1nc([OH2+])c2ncn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)c2n1,[NH3+]c1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)c2n1,Nc1nc([OH2+])c2ncn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc([OH2+])c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@@H]([OH2+])[C@@H](C[OH2+])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)c2[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	Nc1nc(O)c2ncn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(O)[nH+]1,Nc1nc([OH2+])c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	mol32274	Nc1nc(O)c2ncn(C3CC(O)C(CO)O3)c2n1
12.5	OCHEM	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[O-])[C@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1[O-]	mol32275	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
3.53	OCHEM	1	0	Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[OH2+])[C@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1[OH2+],Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]([OH2+])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	mol32275	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
1.9	OCHEM	2	1	[NH3+]c1nc(O)c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2[nH+]1,Nc1nc([OH2+])c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c([OH2+])[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3[OH2+])c2n1,[NH3+]c1nc([OH2+])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2[OH2+])c(O)[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H]([OH2+])[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@@H](C[OH2+])[C@@H](O)[C@H]2O)c(O)[nH+]1	Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	mol32276	Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1
9.4099998	OCHEM	0	-1	[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1	[NH-]c1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](C[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[O-])c2n1	mol32276	Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1
8.8000002	OCHEM	0	-1	Cc1cn([C@@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]c1=[SH+],Cc1cn([C@@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]c1=[SH+],Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=S	Cc1cn([C@@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]c1=S,Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]c1=S,Cc1cn([C@@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]c1=S,Cc1cn([C@@H]2C[C@@H]([O-])[C@@H](C[O-])O2)c(=O)[nH]c1=[SH+]	mol32277	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=S
3.55	OCHEM	1	0	Nc1nc(O)[n+]([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO,[NH3+]c1nc([O-])[n+]([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO	[NH-]c1nc(O)[n+]([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO,Nc1nc([O-])[n+]([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO,Nc1nc(O)[n+]([C@H]2C[C@@H](O)[C@@H](C[O-])O2)cc1CO,Nc1nc(O)[n+]([C@H]2C[C@@H]([O-])[C@@H](CO)O2)cc1CO,Nc1nc(O)[n+]([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1C[O-],Nc1nc(O)[n+]([C-]2C[C@@H](O)[C@@H](CO)O2)cc1CO	mol32278	Nc1nc(O)[n+](C2CC(O)C(CO)O2)cc1CO
2.45	OCHEM	1	0	CC(C)[C@@]12C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O2,CC(C)[C@@]12CN[C@H](C(=O)O)[C@@H]1CC(=[OH+])O2,CC(C)[C@@]12CN[C@H](C(O)=[OH+])[C@@H]1CC(=O)O2	CC(C)[C@@]12C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O2,CC(C)[C@@]12CN[C@H](C(=O)O)[C@@H]1CC(=O)O2	mol32279	CC(C)C12CNC(C(=O)O)C1CC(=O)O2
7.8000002	OCHEM	0	-1	CC(C)[C@@]12C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O2,CC(C)[C@@]12CN[C@H](C(=O)O)[C@@H]1CC(=O)O2	CC(C)[C@@]12CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O2	mol32279	CC(C)C12CNC(C(=O)O)C1CC(=O)O2
2.01	OCHEM	1	0	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(N)=[OH+],C=C(C)[C@H]1CN[C@H](C(O)=[OH+])[C@@H]1CC(N)=O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(N)=O	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(N)=O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(N)=O	mol32280	C=C(C)C1CNC(C(=O)O)C1CC(N)=O
9.4700003	OCHEM	0	-1	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(N)=O,C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(N)=O	C=C(C)[C@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(N)=O,C=C(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC([NH-])=O	mol32280	C=C(C)C1CNC(C(=O)O)C1CC(N)=O
4.9400001	OCHEM	0	-1	CC1(C)[C@H]2CC[C@](C(=O)O)(C2)[C@H]1O	CC1(C)[C@H]2CC[C@](C(=O)[O-])(C2)[C@H]1O,CC1(C)[C@H]2CC[C@](C(=O)O)(C2)[C@H]1[O-]	mol32281	CC1(C)C2CCC(C(=O)O)(C2)C1O
2.4000001	OCHEM	1	0	COC(=O)C[C@H]1[C@H]([C@H](C)[OH2+])CN[C@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@H](C)O)C[NH2+][C@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(O)=[OH+],COC(=[OH+])C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(=O)O	COC(=O)C[C@H]1[C@H]([C@H](C)O)C[NH2+][C@H]1C(=O)[O-],COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(=O)O	mol32282	COC(=O)CC1C(C(=O)O)NCC1C(C)O
9.4099998	OCHEM	0	-1	COC(=O)C[C@H]1[C@H]([C@H](C)O)C[NH2+][C@H]1C(=O)[O-],COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(=O)O	COC(=O)C[C@H]1[C@H]([C@H](C)[O-])CN[C@H]1C(=O)O,COC(=O)C[C@H]1[C@H]([C@H](C)O)CN[C@H]1C(=O)[O-]	mol32282	COC(=O)CC1C(C(=O)O)NCC1C(C)O
8.9300003	OCHEM	1	0	C[NH+](C)CCCCCCNC(=O)C=NO,CN(C)CCCCCCNC(=O)C=[NH+]O,CN(C)CCCCCCNC(=[OH+])C=NO	CN(C)CCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCNC(=O)C=N[O-]	mol32283	CN(C)CCCCCCNC(=O)C=NO
10.43	OCHEM	0	-1	CN(C)CCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCNC(=O)C=N[O-]	CN(C)CCCCCCNC(=O)C=N[O-],CN(C)CCCCCC[N-]C(=O)C=NO	mol32283	CN(C)CCCCCCNC(=O)C=NO
8.93000030517578	QSARToolbox	1	0	C[NH+](C)CCCCCCNC(=O)C=NO,CN(C)CCCCCCNC(=O)C=[NH+]O,CN(C)CCCCCCNC(=[OH+])C=NO	CN(C)CCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCNC(=O)C=N[O-]	mol32283	CN(C)CCCCCCNC(=O)C=NO
7.52	OCHEM	0	-1	O=C1C(=NO)C=Cc2ccccc21	O=C1C(=N[O-])C=Cc2ccccc21	mol32284	O=C1C(=NO)C=Cc2ccccc21
7.67000007629395	QSARToolbox	0	-1	O=C1C(=NO)C=Cc2ccccc21	O=C1C(=N[O-])C=Cc2ccccc21	mol32284	O=C1C(=NO)C=Cc2ccccc21
7.38000011444092	QSARToolbox	0	-1	O=C1C(=NO)C=Cc2ccccc21	O=C1C(=N[O-])C=Cc2ccccc21	mol32284	O=C1C(=NO)C=Cc2ccccc21
7.77	OCHEM	0	-1	O=C1C=Cc2ccccc2C1=NO	O=C1C=Cc2ccccc2C1=N[O-]	mol32285	O=C1C=Cc2ccccc2C1=NO
7.76999998092651	QSARToolbox	0	-1	O=C1C=Cc2ccccc2C1=NO	O=C1C=Cc2ccccc2C1=N[O-]	mol32285	O=C1C=Cc2ccccc2C1=NO
1.97	OCHEM	0	-1	O=C(O)C(=O)C=Cc1ccccc1	O=C([O-])C(=O)C=Cc1ccccc1	mol32286	O=C(O)C(=O)C=Cc1ccccc1
1.97000002861023	QSARToolbox	0	-1	O=C(O)C(=O)C=Cc1ccccc1	O=C([O-])C(=O)C=Cc1ccccc1	mol32286	O=C(O)C(=O)C=Cc1ccccc1
3.3399999	OCHEM	0	-1	O=C(O)C=CC(=O)c1ccccc1	O=C([O-])C=CC(=O)c1ccccc1	mol32287	O=C(O)C=CC(=O)c1ccccc1
3.33999991416931	QSARToolbox	0	-1	O=C(O)C=CC(=O)c1ccccc1	O=C([O-])C=CC(=O)c1ccccc1	mol32287	O=C(O)C=CC(=O)c1ccccc1
4.5999999	OCHEM	0	-1	O=C(O)C=Cc1ccc2c(c1)OCO2	O=C([O-])C=Cc1ccc2c(c1)OCO2	mol32288	O=C(O)C=Cc1ccc2c(c1)OCO2
4.59999990463257	QSARToolbox	0	-1	O=C(O)C=Cc1ccc2c(c1)OCO2	O=C([O-])C=Cc1ccc2c(c1)OCO2	mol32288	O=C(O)C=Cc1ccc2c(c1)OCO2
4.5100002	OCHEM	0	-1	O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1	O=C([O-])[C@@H]1C[C@H]1c1cccc(Cl)c1	mol32289	O=C(O)C1CC1c1cccc(Cl)c1
4.5300002	OCHEM	0	-1	O=C(O)[C@H]1C[C@H]1c1ccc(Cl)cc1	O=C([O-])[C@H]1C[C@H]1c1ccc(Cl)cc1	mol32290	O=C(O)C1CC1c1ccc(Cl)cc1
5.9000001	OCHEM	0	-1	O=CNOC(=O)C=Cc1ccccc1	O=C[N-]OC(=O)C=Cc1ccccc1	mol32291	O=CNOC(=O)C=Cc1ccccc1
5.0	OCHEM	0	-1	CC=C(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC=C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol32292	CC=C(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.4499998	OCHEM	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol32293	O=C(O)C1CC1c1ccc([N+](=O)[O-])cc1
1.96	OCHEM	0	-1	Cc1ccc(C=CC(=O)C(=O)O)cc1	Cc1ccc(C=CC(=O)C(=O)[O-])cc1	mol32294	Cc1ccc(C=CC(=O)C(=O)O)cc1
1.96000003814697	QSARToolbox	0	-1	Cc1ccc(C=CC(=O)C(=O)O)cc1	Cc1ccc(C=CC(=O)C(=O)[O-])cc1	mol32294	Cc1ccc(C=CC(=O)C(=O)O)cc1
7.98	OCHEM	0	-1	COc1ccc([O-])c(N=[NH+]c2nc(C)cs2)c1,COc1ccc(O)c(N=Nc2nc(C)cs2)c1,COc1ccc([O-])c([NH+]=Nc2nc(C)cs2)c1,COc1ccc([O-])c(N=Nc2[nH+]c(C)cs2)c1	COc1ccc([O-])c(N=Nc2nc(C)cs2)c1	mol32295	COc1ccc(O)c(N=Nc2nc(C)cs2)c1
0.76999998	OCHEM	2	1	COc1ccc([O-])c([NH+]=[NH+]c2[nH+]c(C)cs2)c1,COc1ccc(O)c([NH+]=[NH+]c2nc(C)cs2)c1,COc1ccc(O)c(N=[NH+]c2[nH+]c(C)cs2)c1,COc1ccc(O)c([NH+]=Nc2[nH+]c(C)cs2)c1	COc1ccc([O-])c([NH+]=[NH+]c2nc(C)cs2)c1,COc1ccc([O-])c(N=[NH+]c2[nH+]c(C)cs2)c1,COc1ccc(O)c(N=Nc2[nH+]c(C)cs2)c1,COc1ccc(O)c(N=[NH+]c2nc(C)cs2)c1,COc1ccc([O-])c([NH+]=Nc2[nH+]c(C)cs2)c1,COc1ccc(O)c([NH+]=Nc2nc(C)cs2)c1	mol32295	COc1ccc(O)c(N=Nc2nc(C)cs2)c1
3.1500001	OCHEM	1	0	Nc1nc2c(ncn2[C@H]2C=C[C@H](CO)C2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C=C[C@H](C[OH2+])C3)c2n1,Nc1nc([OH2+])c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C=C[C@H](CO)C3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1	Nc1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C=C[C@H](CO)C3)c2n1	mol32296	Nc1nc(O)c2ncn(C3C=CC(CO)C3)c2n1
9.6800003	OCHEM	0	-1	Nc1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C=C[C@H](CO)C3)c2n1	Nc1nc([O-])c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C=C[C@H](CO)C3)c2n1,Nc1nc(O)c2ncn([C@H]3C=C[C@H](C[O-])C3)c2n1	mol32296	Nc1nc(O)c2ncn(C3C=CC(CO)C3)c2n1
4.73	OCHEM	1	0	CCNC(=[OH+])C=C(S)c1ccccc1	CCNC(=O)C=C(S)c1ccccc1,CCNC(=[OH+])C=C([S-])c1ccccc1	mol32297	CCNC(=O)C=C(S)c1ccccc1
8.4300003	OCHEM	1	0	CN(C)Cc1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)Cc1ccc(NC(=O)C=NO)cc1,CN(C)Cc1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)Cc1ccc(NC(=O)C=N[O-])cc1,CN(C)Cc1ccc(NC(=O)C=NO)cc1	mol32298	CN(C)Cc1ccc(NC(=O)C=NO)cc1
9.5600004	OCHEM	0	-1	C[NH+](C)Cc1ccc(NC(=O)C=N[O-])cc1,CN(C)Cc1ccc(NC(=O)C=NO)cc1	CN(C)Cc1ccc([N-]C(=O)C=NO)cc1,CN(C)Cc1ccc(NC(=O)C=N[O-])cc1	mol32298	CN(C)Cc1ccc(NC(=O)C=NO)cc1
8.43000030517578	QSARToolbox	1	0	CN(C)Cc1ccc(NC(=O)C=[NH+]O)cc1,C[NH+](C)Cc1ccc(NC(=O)C=NO)cc1,CN(C)Cc1ccc(NC(=[OH+])C=NO)cc1	C[NH+](C)Cc1ccc(NC(=O)C=N[O-])cc1,CN(C)Cc1ccc(NC(=O)C=NO)cc1	mol32298	CN(C)Cc1ccc(NC(=O)C=NO)cc1
3.76	OCHEM	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)[O-]	mol32299	CC12CCC(C(C(=O)O)C1=O)C2(C)C
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)O,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)[O-]	mol32299	CC12CCC(C(C(=O)O)C1=O)C2(C)C
1.95	OCHEM	1	0	C=C(C)[C@H]1CN[C@@H](C(=O)O)[C@H]1CC(=[OH+])OC,C=C(C)[C@H]1CN[C@@H](C(O)=[OH+])[C@H]1CC(=O)OC,C=C(C)[C@H]1C[NH2+][C@@H](C(=O)O)[C@H]1CC(=O)OC	C=C(C)[C@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)OC,C=C(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@H]1CC(=O)OC	mol32300	C=C(C)C1CNC(C(=O)O)C1CC(=O)OC
9.5200005	OCHEM	0	-1	C=C(C)[C@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)OC,C=C(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@H]1CC(=O)OC	C=C(C)[C@H]1CN[C@@H](C(=O)[O-])[C@H]1CC(=O)OC	mol32300	C=C(C)C1CNC(C(=O)O)C1CC(=O)OC
6.3000002	OCHEM	2	1	Cc1cc([C@H](N)C[OH2+])c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H](N)CO)c(O)c([C@@H]([NH3+])C[OH2+])c1	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1	mol30710	Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
9.0	OCHEM	1	0	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)CO)c1,Cc1cc([C@H](N)CO)c([O-])c([C@@H]([NH3+])CO)c1	mol30710	Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
6.3	AttenGpKa training set	2	1	Cc1cc([C@H](N)C[OH2+])c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H](N)CO)c(O)c([C@@H]([NH3+])C[OH2+])c1	Cc1cc([C@H](N)CO)c(O)c([C@@H](N)C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@@H](N)CO)c1	mol30710	Cc1cc(C(N)CO)c(O)c(C(N)CO)c1
4.165	OCHEM	0	-1	CC[C@H](C(=O)O)[C@]1(O)C[C@H]2CC[C@@H]1C2	CC[C@H](C(=O)O)[C@]1([O-])C[C@H]2CC[C@@H]1C2,CC[C@H](C(=O)[O-])[C@]1(O)C[C@H]2CC[C@@H]1C2	mol32301	CCC(C(=O)O)C1(O)CC2CCC1C2
8.1400003	OCHEM	1	0	C=CC[NH+](CC=C)CCCNC(=O)C=NO,C=CCN(CC=C)CCCNC(=O)C=[NH+]O,C=CCN(CC=C)CCCNC(=[OH+])C=NO	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
9.3400002	OCHEM	0	-1	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	C=CCN(CC=C)CCC[N-]C(=O)C=NO,C=CCN(CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
8.14000034332275	QSARToolbox	1	0	C=CC[NH+](CC=C)CCCNC(=O)C=NO,C=CCN(CC=C)CCCNC(=O)C=[NH+]O,C=CCN(CC=C)CCCNC(=[OH+])C=NO	C=CCN(CC=C)CCCNC(=O)C=NO,C=CC[NH+](CC=C)CCCNC(=O)C=N[O-]	mol32302	C=CCN(CC=C)CCCNC(=O)C=NO
8.9799995	OCHEM	1	0	CN(C)CCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCNC(=O)C=NO	CN(C)CCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCNC(=O)C=N[O-]	mol32303	CN(C)CCCCCCCNC(=O)C=NO
10.47	OCHEM	0	-1	CN(C)CCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCNC(=O)C=N[O-]	CN(C)CCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCC[N-]C(=O)C=NO	mol32303	CN(C)CCCCCCCNC(=O)C=NO
8.97999954223633	QSARToolbox	1	0	CN(C)CCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCNC(=O)C=NO	CN(C)CCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCNC(=O)C=N[O-]	mol32303	CN(C)CCCCCCCNC(=O)C=NO
8.7299995	OCHEM	1	0	CCC[NH+](CCC)CCCNC(=O)C=NO,CCCN(CCC)CCCNC(=[OH+])C=NO,CCCN(CCC)CCCNC(=O)C=[NH+]O	CCC[NH+](CCC)CCCNC(=O)C=N[O-],CCCN(CCC)CCCNC(=O)C=NO	mol32304	CCCN(CCC)CCCNC(=O)C=NO
10.35	OCHEM	0	-1	CCC[NH+](CCC)CCCNC(=O)C=N[O-],CCCN(CCC)CCCNC(=O)C=NO	CCCN(CCC)CCC[N-]C(=O)C=NO,CCCN(CCC)CCCNC(=O)C=N[O-]	mol32304	CCCN(CCC)CCCNC(=O)C=NO
8.72999954223633	QSARToolbox	1	0	CCC[NH+](CCC)CCCNC(=O)C=NO,CCCN(CCC)CCCNC(=[OH+])C=NO,CCCN(CCC)CCCNC(=O)C=[NH+]O	CCC[NH+](CCC)CCCNC(=O)C=N[O-],CCCN(CCC)CCCNC(=O)C=NO	mol32304	CCCN(CCC)CCCNC(=O)C=NO
8.4399996	OCHEM	0	-1	Oc1ccc(N=Nc2ccccc2)cc1,[O-]c1ccc([NH+]=Nc2ccccc2)cc1,[O-]c1ccc(N=[NH+]c2ccccc2)cc1	[O-]c1ccc(N=Nc2ccccc2)cc1	mol32305	Oc1ccc(N=Nc2ccccc2)cc1
-0.93	OCHEM	1	0	[O-]c1ccc([NH+]=[NH+]c2ccccc2)cc1,Oc1ccc(N=[NH+]c2ccccc2)cc1,Oc1ccc([NH+]=Nc2ccccc2)cc1	Oc1ccc(N=Nc2ccccc2)cc1,[O-]c1ccc([NH+]=Nc2ccccc2)cc1,[O-]c1ccc(N=[NH+]c2ccccc2)cc1	mol32305	Oc1ccc(N=Nc2ccccc2)cc1
8.2	OCHEM	0	-1	Oc1ccc(N=Nc2ccccc2)cc1,[O-]c1ccc([NH+]=Nc2ccccc2)cc1,[O-]c1ccc(N=[NH+]c2ccccc2)cc1	[O-]c1ccc(N=Nc2ccccc2)cc1	mol32305	Oc1ccc(N=Nc2ccccc2)cc1
11.34	OCHEM	0	-1	CC=Cc1ccc2ccc[nH+]c2c1[O-],CC=Cc1ccc2cccnc2c1O	CC=Cc1ccc2cccnc2c1[O-]	mol32306	CC=Cc1ccc2cccnc2c1O
4.6599998	OCHEM	1	0	CC=Cc1ccc2ccc[nH+]c2c1O	CC=Cc1ccc2ccc[nH+]c2c1[O-],CC=Cc1ccc2cccnc2c1O	mol32306	CC=Cc1ccc2cccnc2c1O
4.4000001	OCHEM	0	-1	C=C(C)C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1	C=C(C)C=C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol32307	C=C(C)C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.3800001	OCHEM	0	-1	CCc1ccc(C(=O)C=CC(=O)O)cc1	CCc1ccc(C(=O)C=CC(=O)[O-])cc1	mol32308	CCc1ccc(C(=O)C=CC(=O)O)cc1
3.02	OCHEM	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc(Br)cc2)[C@H](O)[C@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc(Br)cc2)[C@H]([O-])[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(Br)cc2)[C@H](O)[C@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@H](Oc2ccc(Br)cc2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc(Br)cc2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(Br)cc2)[C@H](O)[C@H]([O-])[C@@H]1O	mol32309	O=C(O)C1OC(Oc2ccc(Br)cc2)C(O)C(O)C1O
6.8000002	OCHEM	0	-1	CCC(=O)NOC(=O)C=Cc1ccccc1	CCC(=O)[N-]OC(=O)C=Cc1ccccc1	mol32310	CCC(=O)NOC(=O)C=Cc1ccccc1
6.80000019073486	QSARToolbox	0	-1	CCC(=O)NOC(=O)C=Cc1ccccc1	CCC(=O)[N-]OC(=O)C=Cc1ccccc1	mol32310	CCC(=O)NOC(=O)C=Cc1ccccc1
3.0999999	OCHEM	1	0	Nc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H]([OH2+])[C@@H](O)[C@@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@@H](C(O)=[OH+])[C@H](O)[C@@H](O)[C@@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2[OH2+])cc1,[NH3+]c1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H]([OH2+])[C@@H]2O)cc1	Nc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	mol32311	Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
2.97	OCHEM	1	0	Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H]([OH2+])[C@@H]2O)c1,Nc1cccc(O[C@H]2O[C@@H](C(O)=[OH+])[C@H](O)[C@@H](O)[C@@H]2O)c1,Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2[OH2+])c1,[NH3+]c1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1,Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H]([OH2+])[C@@H](O)[C@@H]2O)c1	Nc1cccc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1,[NH3+]c1cccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)c1	mol32312	Nc1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1
3.3	OCHEM	1	0	Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]([OH2+])[C@@H]1O,[NH3+]c1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O,Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@@H]([OH2+])[C@@H](O)[C@@H]1O,Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1[OH2+],Nc1ccccc1O[C@H]1O[C@@H](C(O)=[OH+])[C@@H](O)[C@@H](O)[C@@H]1O	[NH3+]c1ccccc1O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O,Nc1ccccc1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	mol32313	Nc1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
2.25	OCHEM	3	2	N[C@H](Cc1c[nH]c[nH+]1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,N[C@H](Cc1c[nH]c[nH+]1)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	[NH3+][C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,N[C@H](Cc1c[nH]c[nH+]1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol32314	NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
7.8000002	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)[N-][C@H](Cc1c[nH]cn1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[n-]cn1)C(=O)O,N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[n-]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol32314	NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
3.2	OCHEM	0	-1	CC(=O)N1C[C@]2(C(C)C)OC(=O)C[C@@H]2[C@H]1C(=O)O	CC(=O)N1C[C@]2(C(C)C)OC(=O)C[C@@H]2[C@H]1C(=O)[O-]	mol32315	CC(=O)N1CC2(C(C)C)OC(=O)CC2C1C(=O)O
2.76	OCHEM	2	1	CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@@H]([NH3+])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+]	mol32316	CC(C)CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
7.2350001	OCHEM	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[n-]cn1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@H](Cc1c[nH]cn1)C(=O)O	mol32316	CC(C)CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
3.3699999	OCHEM	0	-1	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O,CCC(CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H]([O-])[C@@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1[O-],CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([O-])[C@H](O)[C@@H]1O	mol32317	CCC(CC)C(=O)OC1OC(C(=O)O)C(O)C(O)C1O
8.7200003	OCHEM	1	0	CC(C)CCC[NH+](C)CCCNC(=O)C=NO,CC(C)CCCN(C)CCCNC(=O)C=[NH+]O,CC(C)CCCN(C)CCCNC(=[OH+])C=NO	CC(C)CCCN(C)CCCNC(=O)C=NO,CC(C)CCC[NH+](C)CCCNC(=O)C=N[O-]	mol32318	CC(C)CCCN(C)CCCNC(=O)C=NO
10.15	OCHEM	0	-1	CC(C)CCCN(C)CCCNC(=O)C=NO,CC(C)CCC[NH+](C)CCCNC(=O)C=N[O-]	CC(C)CCCN(C)CCC[N-]C(=O)C=NO,CC(C)CCCN(C)CCCNC(=O)C=N[O-]	mol32318	CC(C)CCCN(C)CCCNC(=O)C=NO
8.72000026702881	QSARToolbox	1	0	CC(C)CCC[NH+](C)CCCNC(=O)C=NO,CC(C)CCCN(C)CCCNC(=O)C=[NH+]O,CC(C)CCCN(C)CCCNC(=[OH+])C=NO	CC(C)CCCN(C)CCCNC(=O)C=NO,CC(C)CCC[NH+](C)CCCNC(=O)C=N[O-]	mol32318	CC(C)CCCN(C)CCCNC(=O)C=NO
8.9700003	OCHEM	1	0	CN(C)CCCCCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCCCCNC(=O)C=NO,CN(C)CCCCCCCCNC(=O)C=[NH+]O	C[NH+](C)CCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCNC(=O)C=NO	mol32319	CN(C)CCCCCCCCNC(=O)C=NO
10.5	OCHEM	0	-1	C[NH+](C)CCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCNC(=O)C=NO	CN(C)CCCCCCCC[N-]C(=O)C=NO,CN(C)CCCCCCCCNC(=O)C=N[O-]	mol32319	CN(C)CCCCCCCCNC(=O)C=NO
8.97000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCCCCNC(=O)C=NO,CN(C)CCCCCCCCNC(=O)C=[NH+]O	C[NH+](C)CCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCNC(=O)C=NO	mol32319	CN(C)CCCCCCCCNC(=O)C=NO
8.6199999	OCHEM	0	-1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[n-]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.27	OCHEM	1	0	Oc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.26999998092651	QSARToolbox	1	0	Oc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)cc1,[O-]c1ccc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
4.7800002	OCHEM	0	-1	CC=CC1=C(O)C(=O)c2ccccc2C1=O	CC=CC1=C([O-])C(=O)c2ccccc2C1=O	mol32321	CC=CC1=C(O)C(=O)c2ccccc2C1=O
8.9099998	OCHEM	0	-1	COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1[O-]	COc1cc(C=Nc2ncc3nc[n-]c3n2)ccc1O,COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1[O-]	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
2.79	OCHEM	1	0	COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)ccc1[O-]	COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1[O-]	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
2.78999996185303	QSARToolbox	1	0	COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(C=Nc2ncc3[nH+]c[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(C=[NH+]c2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(C=Nc2nc3[nH]c[nH+]c3c[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=Nc2[nH+]cc3nc[nH]c3[nH+]2)ccc1[O-]	COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1[O-],COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1[O-],COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1[O-]	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
3.4000001	OCHEM	0	-1	CC(C)c1ccc(C(=O)C=CC(=O)O)cc1	CC(C)c1ccc(C(=O)C=CC(=O)[O-])cc1	mol32323	CC(C)c1ccc(C(=O)C=CC(=O)O)cc1
2.8499999	OCHEM	0	-1	O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)c1ccccc1,O=C(O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)c1ccccc1,O=C(O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,O=C(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])c1ccccc1	mol32324	O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
4.5999999	OCHEM	0	-1	C=C(C)[C@H]1CN(C(C)=O)[C@@H](C(=O)OC)[C@@H]1CC(=O)O	C=C(C)[C@H]1CN(C(C)=O)[C@@H](C(=O)OC)[C@@H]1CC(=O)[O-]	mol32325	C=C(C)C1CN(C(C)=O)C(C(=O)OC)C1CC(=O)O
3.6700001	OCHEM	0	-1	C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@@H](CCC([NH-])=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O,C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O,C[C@H](NC(=O)[C@@H](CCC(N)=O)[N-]C(=O)[C@@H]1CCC(=O)N1)C(=O)O,C[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)[N-]1)C(=O)O	mol32326	CC(NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)O
3.8900001	OCHEM	0	-1	CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C	CC(C)C(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1[O-])C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@@H]1O)C(C)C,CC(C)C(O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C	mol32327	CC(C)C(OC1OC(C(=O)O)C(O)C(O)C1O)C(C)C
9.3999996	OCHEM	0	-1	O=C(C(=NO)c1ccccc1)c1ccccc1	O=C(C(=N[O-])c1ccccc1)c1ccccc1	mol32328	O=C(C(=NO)c1ccccc1)c1ccccc1
4.4699998	OCHEM	0	-1	O=C([O-])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(O)c1ccc(N=Cc2ccccc2)cc1	O=C([O-])c1ccc(N=Cc2ccccc2)cc1	mol32329	O=C(O)c1ccc(N=Cc2ccccc2)cc1
1.97	OCHEM	1	0	O=C(O)c1ccc([NH+]=Cc2ccccc2)cc1,OC(=[OH+])c1ccc(N=Cc2ccccc2)cc1	O=C([O-])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(O)c1ccc(N=Cc2ccccc2)cc1	mol32329	O=C(O)c1ccc(N=Cc2ccccc2)cc1
1.97000002861023	QSARToolbox	1	0	O=C(O)c1ccc([NH+]=Cc2ccccc2)cc1,OC(=[OH+])c1ccc(N=Cc2ccccc2)cc1	O=C([O-])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(O)c1ccc(N=Cc2ccccc2)cc1	mol32329	O=C(O)c1ccc(N=Cc2ccccc2)cc1
4.6149998	OCHEM	0	-1	CC(C)CCOc1ccccc1C=CC(=O)O	CC(C)CCOc1ccccc1C=CC(=O)[O-]	mol32330	CC(C)CCOc1ccccc1C=CC(=O)O
10.2	OCHEM	-2	-3	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-]	mol32331	CCC=CCc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
6.4000001	OCHEM	-1	-2	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	mol32331	CCC=CCc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S
2.8399999	OCHEM	1	0	CCC=CCC(=O)N[C@H]1C(=O)N2[C@@H](C(O)=[OH+])C(C)(C)S[C@@H]12,CCC=CCC(=[OH+])N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,CCC=CCC(=O)N[C@H]1C(=[OH+])N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12	CCC=CCC(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12	mol32332	CCC=CCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
3.0799999	OCHEM	0	-1	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H]([O-])[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1[O-],CCCC[C@H](CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([O-])[C@@H](O)[C@H]1O	mol32334	CCCCC(CC)C(=O)OC1OC(C(=O)O)C(O)C(O)C1O
4.5999999	OCHEM	1	0	C[C@@H]1N[C@@H](CCCCCCCC(=O)O)CC[C@@H]1[OH2+],C[C@@H]1[NH2+][C@@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1N[C@@H](CCCCCCCC(O)=[OH+])CC[C@@H]1O	C[C@@H]1N[C@@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	mol32335	CC1NC(CCCCCCCC(=O)O)CCC1O
10.4	OCHEM	0	-1	C[C@@H]1N[C@@H](CCCCCCCC(=O)O)CC[C@@H]1O,C[C@@H]1[NH2+][C@@H](CCCCCCCC(=O)[O-])CC[C@@H]1O	C[C@@H]1N[C@@H](CCCCCCCC(=O)[O-])CC[C@@H]1O,C[C@@H]1N[C@@H](CCCCCCCC(=O)O)CC[C@@H]1[O-]	mol32335	CC1NC(CCCCCCCC(=O)O)CCC1O
5.8499999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1N=Nc1ccccc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1N=Nc1ccccc1,[NH-]c1ccc(S(=O)(=O)Nc2nccs2)cc1N=Nc1ccccc1	mol32336	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1N=Nc1ccccc1
4.5100002	OCHEM	1	0	[OH+]=C(C=C(S)c1ccccc1)Nc1ccccc1	[OH+]=C(C=C([S-])c1ccccc1)Nc1ccccc1,O=C(C=C(S)c1ccccc1)Nc1ccccc1	mol32337	O=C(C=C(S)c1ccccc1)Nc1ccccc1
3.0	OCHEM	1	0	O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H]([OH2+])[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H]([OH2+])[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1[OH2+]	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	mol32338	O=C(O)C1OC(Oc2ccc3ncccc3c2)C(O)C(O)C1O
5.0	OCHEM	0	-1	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H]([O-])[C@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H]([O-])[C@@H]1O	mol32338	O=C(O)C1OC(Oc2ccc3ncccc3c2)C(O)C(O)C1O
3.01	OCHEM	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H]([OH2+])[C@@H](O)[C@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([OH2+])[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1[OH2+]	O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O	mol32339	O=C(O)C1OC(Oc2cccc3cccnc23)C(O)C(O)C1O
4.6199999	OCHEM	0	-1	O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1[O-],O=C(O)[C-]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([O-])[C@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H]([O-])[C@@H](O)[C@H]1O	mol32339	O=C(O)C1OC(Oc2cccc3cccnc23)C(O)C(O)C1O
3.0	OCHEM	1	0	O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H]([OH2+])[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H]([OH2+])[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O	mol32340	O=C(O)C1OC(Oc2cnc3ccccc3c2)C(O)C(O)C1O
3.95	OCHEM	0	-1	O=C([O-])[C@H]1O[C@@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cnc3ccccc3c2)[C@H]([O-])[C@H](O)[C@@H]1O	mol32340	O=C(O)C1OC(Oc2cnc3ccccc3c2)C(O)C(O)C1O
3.0999999	OCHEM	1	0	O=C(O)[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H]([OH2+])[C@@H]1O,OC(=[OH+])[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1[OH2+],O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@H](O)[C@@H]1O	O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O	mol32341	O=C(O)C1OC(Oc2cccc3ncccc23)C(O)C(O)C1O
4.9099998	OCHEM	0	-1	O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O	O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H]([O-])[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([O-])[C@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1[O-],O=C([O-])[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O	mol32341	O=C(O)C1OC(Oc2cccc3ncccc23)C(O)C(O)C1O
3.4100001	OCHEM	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]c(O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C-]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc([O-])ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1[O-]	mol32342	O=C(O)C1OC(Oc2ccc3nc(O)ccc3c2)C(O)C(O)C1O
3.47	OCHEM	0	-1	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1OC,COc1ccc(C(=O)O[C@H]2O[C@@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1OC	mol32343	COc1ccc(C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1OC
6.1199999	OCHEM	1	0	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1[NH+]2C,CNC(=[OH+])Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@H]1N2C	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol32344	CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
12.25	OCHEM	0	-1	CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	C[N-]C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C	mol32344	CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
2.3499999	OCHEM	0	-1	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1[O-],CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C-]1O,CC(C)=CC[C-]1C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)[CH-]C(C)C)=C(O)[C@H]1O	mol32345	CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C1O
11.2	OCHEM	0	-1	C[C@H]1C[C@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1	C[C@@H]1C[C-]([C@@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,C[C@H]1C[C@H](C)C(=O)[C@@H]([C@@H]([O-])CC2CC(=O)NC(=O)C2)C1,C[C@H]1C[C@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)[N-]C(=O)C2)C1,C[C-]1C[C@H](C)C[C@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1=O	mol32346	CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
7.1999998	OCHEM	0	-1	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2nc3ccccc3s2)c2ccc[nH+]c12,[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c2cccnc12	[O-]c1ccc(N=Nc2nc3ccccc3s2)c2cccnc12	mol32347	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12
7.19999980926514	QSARToolbox	0	-1	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2nc3ccccc3s2)c2ccc[nH+]c12,[O-]c1ccc([NH+]=Nc2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=[NH+]c2nc3ccccc3s2)c2cccnc12,[O-]c1ccc(N=Nc2[nH+]c3ccccc3s2)c2cccnc12	[O-]c1ccc(N=Nc2nc3ccccc3s2)c2cccnc12	mol32347	Oc1ccc(N=Nc2nc3ccccc3s2)c2cccnc12
3.2650001	OCHEM	1	0	CN1C[C@@H](C(O)=[OH+])C=C2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
8.1700001	OCHEM	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
3.44000005722046	QSARToolbox	1	0	CN1C[C@@H](C(O)=[OH+])C=C2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
6.32000017166138	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C=C2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C=C2c3cccc4[n-]cc(c34)C[C@H]21	mol32348	CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
3.3933334	OCHEM	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2([OH2+])c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(O)=[OH+])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	mol32349	CN1CC(C(=O)O)CC2(O)c3cccc4[nH]cc(c34)CC12
9.1999998	OCHEM	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12	CN1C[C@@H](C(=O)O)C[C@@]2([O-])c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)[O-])C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12,CN1C[C@@H](C(=O)O)C[C@@]2(O)c3cccc4[n-]cc(c34)C[C@H]12	mol32349	CN1CC(C(=O)O)CC2(O)c3cccc4[nH]cc(c34)CC12
2.76	OCHEM	0	-1	CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@H](NC(=O)[CH-]c3ccccc3)C(=O)N2[C@@H]1C(=O)O,CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@H]2[C@H]([N-]C(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	mol32350	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
3.48	OCHEM	0	-1	CC(C)[C@H](C(=O)O)N1C[C@@H](NC(=O)Cc2ccccc2)C1=O	CC(C)[C@H](C(=O)O)N1C[C@@H](NC(=O)[CH-]c2ccccc2)C1=O,CC(C)[C@H](C(=O)O)N1C[C@@H]([N-]C(=O)Cc2ccccc2)C1=O,CC(C)[C@H](C(=O)[O-])N1C[C@@H](NC(=O)Cc2ccccc2)C1=O	mol32351	CC(C)C(C(=O)O)N1CC(NC(=O)Cc2ccccc2)C1=O
11.82	OCHEM	0	-1	CC(C)(C)c1cc(C=CCl)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=CCl)cc(C(C)(C)C)c1[O-]	mol32352	CC(C)(C)c1cc(C=CCl)cc(C(C)(C)C)c1O
2.6600001	OCHEM	0	-1	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12	CCCCCCCC(=O)[N-][C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12,CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@@H]12	mol32353	CCCCCCCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
9.8000002	OCHEM	-2	-3	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]c[nH+]c4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[nH]cnc3c2)c1[O-]	O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1[O-]	mol32354	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1
9.80000019073486	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1O,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]c[nH+]c4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[nH]cnc3c2)c1[O-]	O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c([O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[n-]cnc4c3)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccc3[n-]cnc3c2)c1[O-]	mol32354	O=S(=O)(O)c1ccc2c(N=Nc3ccc4[nH]cnc4c3)c(O)c(S(=O)(=O)O)cc2c1
7.5	OCHEM	0	-1	Cc1cc(N=Nc2[nH+]c3ccccc3s2)c2cccnc2c1[O-],Cc1cc(N=[NH+]c2nc3ccccc3s2)c2cccnc2c1[O-],Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1O,Cc1cc(N=Nc2nc3ccccc3s2)c2ccc[nH+]c2c1[O-],Cc1cc([NH+]=Nc2nc3ccccc3s2)c2cccnc2c1[O-]	Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1[O-]	mol32355	Cc1cc(N=Nc2nc3ccccc3s2)c2cccnc2c1O
9.6000004	OCHEM	0	-1	Cc1cc([NH+]=Nc2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2[nH+]cccc12,Cc1cc(N=Nc2[nH+]c3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=[NH+]c2nc3ccccc3s2)c([O-])c2ncccc12	Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2ncccc12	mol32356	Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12
9.60000038146973	QSARToolbox	0	-1	Cc1cc([NH+]=Nc2nc3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12,Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2[nH+]cccc12,Cc1cc(N=Nc2[nH+]c3ccccc3s2)c([O-])c2ncccc12,Cc1cc(N=[NH+]c2nc3ccccc3s2)c([O-])c2ncccc12	Cc1cc(N=Nc2nc3ccccc3s2)c([O-])c2ncccc12	mol32356	Cc1cc(N=Nc2nc3ccccc3s2)c(O)c2ncccc12
9.8500004	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32357	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
7.96	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([OH2+])C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32357	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
9.26	OCHEM	0	-1	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32357	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
8.18	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([OH2+])C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32357	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
8.35	OCHEM	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([OH2+])C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32357	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
9.1000004	OCHEM	0	-1	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c([NH+]=Nc2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(N=Nc2c(C)cc([O-])cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
-1.3	OCHEM	2	1	Cc1cc(C)c([NH+]=[NH+]c2c(C)cc(O)cc2C)c(C)c1	Cc1cc(C)c([NH+]=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c([NH+]=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc(O)cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
9.10000038146973	QSARToolbox	0	-1	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c([NH+]=Nc2c(C)cc([O-])cc2C)c(C)c1	Cc1cc(C)c(N=Nc2c(C)cc([O-])cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
-1.29999995231628	QSARToolbox	2	1	Cc1cc(C)c([NH+]=[NH+]c2c(C)cc(O)cc2C)c(C)c1	Cc1cc(C)c([NH+]=Nc2c(C)cc(O)cc2C)c(C)c1,Cc1cc(C)c([NH+]=[NH+]c2c(C)cc([O-])cc2C)c(C)c1,Cc1cc(C)c(N=[NH+]c2c(C)cc(O)cc2C)c(C)c1	mol32358	Cc1cc(C)c(N=Nc2c(C)cc(O)cc2C)c(C)c1
2.8	OCHEM	0	-1	Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	Cc1ccc(O[CH-]C(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1,Cc1ccc(OCC(=O)N[C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1,Cc1ccc(OCC(=O)[N-][C@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	mol32359	Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1
3.5	OCHEM	0	-1	C[C@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1(O)C(=O)O2	C[C@]12C[C@@H](C(=O)[O-])OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1(O)C(=O)O2,C[C@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1([O-])C(=O)O2,C[C@]12C[C-](C(=O)O)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2CC[C@]1(O)C(=O)O2	mol32360	CC12CC(C(=O)O)OC(=O)C1CCC1(C)C2C2CCC1(O)C(=O)O2
11.1	OCHEM	-1	-2	CC(C)(C)c1cc(C=CC(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=CC(=O)O)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(C=CC(=O)[O-])cc(C(C)(C)C)c1[O-]	mol32361	CC(C)(C)c1cc(C=CC(=O)O)cc(C(C)(C)C)c1O
4.4400001	OCHEM	0	-1	O=C1C(O)=C(C=Cc2ccccc2)C(=O)c2ccccc21	O=C1C([O-])=C(C=Cc2ccccc2)C(=O)c2ccccc21	mol32362	O=C1C(O)=C(C=Cc2ccccc2)C(=O)c2ccccc21
3.0999999	OCHEM	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@@H]1[O-],O=C(O)[C-]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H]([O-])[C@H](O)[C@@H]1O	mol32363	O=C(O)C1OC(Oc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O
8.0	OCHEM	0	-1	COC(=O)[C@H](NC(=O)[CH-]c1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=[SH+])N12,COC(=O)[C@H]([N-]C(=O)Cc1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=[SH+])N12,COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12	COC(=O)[C@H]([N-]C(=O)Cc1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)[N-]C(=S)N12,COC(=O)[C@H](NC(=O)[CH-]c1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12,COC(=O)[C@H]([N-]C(=O)[CH-]c1ccccc1)[C@H]1SC(C)(C)[C@H]2C(=O)NC(=[SH+])N12	mol32364	COC(=O)C(NC(=O)Cc1ccccc1)C1SC(C)(C)C2C(=O)NC(=S)N12
3.8299999	OCHEM	1	0	Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1[NH2+]CCc1ccccc1	Cc1c[n+]([C-]2C[C@H](O)[C@H](CO)O2)c(O)nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1[N-]CCc1ccccc1,Cc1c[n+]([C@@H]2C[C@H](O)[C@H](C[O-])O2)c(O)nc1NCCc1ccccc1,Cc1c[n+]([C@@H]2C[C@H]([O-])[C@H](CO)O2)c(O)nc1NCCc1ccccc1	mol32365	Cc1c[n+](C2CC(O)C(CO)O2)c(O)nc1NCCc1ccccc1
10.8	OCHEM	0	-1	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O)[C@@H]2O	C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H]([O-])[C@@H]2O,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1C[C@@H](O)[C@@H]2[O-],C[C@]12CC[C@@H]3c4ccc([O-])cc4CC[C@@H]3[C@H]1C[C@@H](O)[C@@H]2O	mol32366	CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
11.5	OCHEM	-1	-2	CC(=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O,CC(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-]	CC(=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)[O-]	mol32367	CC(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
4.9499998	OCHEM	0	-1	CCCCCCCCC=CCCCCCCCC(=O)O	CCCCCCCCC=CCCCCCCCC(=O)[O-]	mol32368	CCCCCCCCC=CCCCCCCCC(=O)O
9.5	OCHEM	0	-1	[NH3+]c1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1	Nc1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1	mol32369	Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1
6.8600001	OCHEM	0	-1	[NH3+]c1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1	Nc1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1	mol32369	Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1
5.05000019073486	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1,[NH3+]c1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc(O)cc3)cc2)cc1	[NH3+]c1ccc(-c2ccc(N=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccc([O-])cc3)cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1	mol32369	Nc1ccc(-c2ccc(N=Cc3ccc(O)cc3)cc2)cc1
11.07	OCHEM	0	-1	Nc1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	Nc1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	mol32370	Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1
7.6799998	OCHEM	0	-1	Nc1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	Nc1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	mol32370	Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1
4.75	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc([NH+]=Cc3ccccc3O)cc2)cc1	Nc1ccc(-c2ccc([NH+]=Cc3ccccc3[O-])cc2)cc1,Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1,[NH3+]c1ccc(-c2ccc(N=Cc3ccccc3[O-])cc2)cc1	mol32370	Nc1ccc(-c2ccc(N=Cc3ccccc3O)cc2)cc1
3.9400001	OCHEM	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc3oc4cccc([O-])c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C([O-])[C@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H]([O-])[C@H](O)[C@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H]([O-])[C@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@@H](O)[C@H](O)[C@H]1[O-]	mol32371	O=C(O)C1OC(Oc2ccc3oc4cccc(O)c4c(=O)c3c2)C(O)C(O)C1O
2.76	OCHEM	2	1	C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)[nH+]c2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc([OH2+])[nH+]c2ccccc12,C=C[C@@]1([OH2+])CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc(O)nc2ccccc12,C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc([OH2+])nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc([OH2+])nc2ccccc12,C=C[C@@]1([OH2+])CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc([OH2+])nc2ccccc12,C=C[C@@]1([OH2+])CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)[nH+]c2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc(O)[nH+]c2ccccc12,C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc(O)nc2ccccc12,C=C[C@@]1([OH2+])C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12	C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc([OH2+])nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)[nH+]c2ccccc12,C=C[C@@]1([OH2+])CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12,C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc(O)nc2ccccc12	mol32372	C=CC1(O)CN2CCC1CC2C(O)c1cc(O)nc2ccccc12
7.6500001	OCHEM	1	0	C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc([OH2+])nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)[nH+]c2ccccc12,C=C[C@@]1([OH2+])CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12,C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc(O)nc2ccccc12	C=C[C@@]1(O)C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc([O-])nc2ccccc12,C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12	mol32372	C=CC1(O)CN2CCC1CC2C(O)c1cc(O)nc2ccccc12
9.8500004	OCHEM	0	-1	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(O)c3[C@H](C2)N1C,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)[NH+]1C	COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c([O-])c3[C@H](C2)N1C	mol32373	COc1cc2c(cc1OC)C1Cc3ccc(OC)c(O)c3C(C2)N1C
9.8000002	OCHEM	0	-1	COc1cc2c(cc1[O-])[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)[NH+]1C,COc1cc2c(cc1O)[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)N1C	COc1cc2c(cc1[O-])[C@H]1Cc3cc(OC)c(OC)cc3[C@@H](C2)N1C	mol32374	COc1cc2c(cc1O)C1Cc3cc(OC)c(OC)cc3C(C2)N1C
5.6999998	OCHEM	0	-1	CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)O)CCC[C@]21C	CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	mol32375	CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C
6.4000001	OCHEM	0	-1	CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1	mol32376	CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1
12.68	OCHEM	-1	-2	S=C(N=Nc1ccc2ccccc2c1)[N-]Nc1ccc2ccccc2c1	""	mol32377	S=C(N=Nc1ccc2ccccc2c1)NNc1ccc2ccccc2c1
10.69	OCHEM	0	-1	COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1O,COC(=O)[C@@H]1[C@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1O,COC(=O)[C@@H]1[C@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1[O-]	COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1O,COC(=O)[C@@H]1[C@H]2Cc3c4[nH]c5ccccc5c4cc[n+]3[CH-][C@H]2CC[C@H]1[O-],COC(=O)[C@@H]1[C@H]2Cc3c4[n-]c5ccccc5c4cc[n+]3C[C@H]2CC[C@H]1[O-]	mol32379	COC(=O)C1C(O)CCC2C[n+]3ccc4c([nH]c5ccccc54)c3CC21
5.0799999	OCHEM	0	-1	C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C,C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@@H]([O-])C[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C,C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@@H]([O-])CC[C@@]4(C)[C@H]3CC[C@@]12C	mol32380	CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
2.7	OCHEM	0	-1	CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3C[C@](C)(C[C@@H]2CCOC2)C[C@@]12O[C@H]2C(=O)O	CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3C[C@](C)(C[C@@H]2CCOC2)C[C@@]12O[C-]2C(=O)O,CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3C[C@](C)(C[C@@H]2CCOC2)C[C@@]12O[C@H]2C(=O)[O-],CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1[CH-]C(=O)[C@]1(C)[C@@H]3C[C@](C)(C[C@@H]2CCOC2)C[C@@]12O[C@H]2C(=O)O	mol32381	CC1(CC2CCOC2)CC2C34COC(=O)CC3OC(C)(C)C4CC(=O)C2(C)C2(C1)OC2C(=O)O
9.4399996	OCHEM	-1	-2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2	Cc1c(C)c2c(c(C)c1OP(=O)([O-])[O-])CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2	mol32382	Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
10.23	OCHEM	-1	-2	O=C(O)C=N[O-],O=C([O-])C=NO	O=C([O-])C=N[O-]	mol32383	O=C(O)C=NO
6.3000002	OCHEM	0	-1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(N=[NH+]c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc([NH+]=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol32384	CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
9.54	OCHEM	0	-1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc([NH+]=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc(O)c1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1cccc([O-])c1)c1ccc(N=[NH+]c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1cccc([O-])c1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol32385	CCCCN(C(=O)c1cccc(O)c1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
7.6399999	OCHEM	0	-1	[O-]N=Cc1cn[nH+]s1,ON=Cc1cnns1,[O-]N=Cc1c[nH+]ns1	[O-]N=Cc1cnns1	mol32386	ON=Cc1cnns1
7.6399998664856	QSARToolbox	0	-1	[O-]N=Cc1cn[nH+]s1,ON=Cc1cnns1,[O-]N=Cc1c[nH+]ns1	[O-]N=Cc1cnns1	mol32386	ON=Cc1cnns1
4.0900002	OCHEM	0	-1	O=C(O)[C@@H]1C[C@@H]1Br	O=C([O-])[C@@H]1C[C@@H]1Br	mol32390	O=C(O)C1CC1Br
4.1199999	OCHEM	0	-1	O=C(O)[C@@H]1C[C@@H]1Cl	O=C([O-])[C@@H]1C[C@@H]1Cl	mol32391	O=C(O)C1CC1Cl
4.1399999	OCHEM	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
4.15	OCHEM	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
4.1399998664856	QSARToolbox	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
4.15000009536743	QSARToolbox	0	-1	O=C(O)C=CCCl	O=C([O-])C=CCCl	mol32392	O=C(O)C=CCCl
8.3999996	OCHEM	0	-1	Cc1nnc(C=NO)s1,Cc1n[nH+]c(C=N[O-])s1,Cc1[nH+]nc(C=N[O-])s1	Cc1nnc(C=N[O-])s1	mol32393	Cc1nnc(C=NO)s1
8.39999961853027	QSARToolbox	0	-1	Cc1nnc(C=NO)s1,Cc1n[nH+]c(C=N[O-])s1,Cc1[nH+]nc(C=N[O-])s1	Cc1nnc(C=N[O-])s1	mol32393	Cc1nnc(C=NO)s1
3.54	OCHEM	1	0	[NH3+]CC=CC(=O)O,NCC=CC(O)=[OH+]	NCC=CC(=O)O,[NH3+]CC=CC(=O)[O-]	mol32394	NCC=CC(=O)O
9.6499996	OCHEM	0	-1	NCC=CC(=O)O,[NH3+]CC=CC(=O)[O-]	NCC=CC(=O)[O-]	mol32394	NCC=CC(=O)O
2.3099999	OCHEM	1	0	NC(=O)[C@@H](N)[C@H](O)C(O)=[OH+],NC(=[OH+])[C@@H](N)[C@H](O)C(=O)O,NC(=O)[C@@H](N)[C@H]([OH2+])C(=O)O,NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@@H](N)[C@H](O)C(=O)O	mol32395	NC(=O)C(N)C(O)C(=O)O
7.1700001	OCHEM	0	-1	NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@@H](N)[C@H](O)C(=O)O	[NH-]C(=O)[C@@H](N)[C@H](O)C(=O)O,NC(=O)[C@@H](N)[C@H]([O-])C(=O)O,NC(=O)[C@@H](N)[C@H](O)C(=O)[O-],NC(=O)[C@@H](N)[C-](O)C(=O)O	mol32395	NC(=O)C(N)C(O)C(=O)O
2.30999994277954	QSARToolbox	1	0	NC(=O)[C@@H](N)[C@H](O)C(O)=[OH+],NC(=[OH+])[C@@H](N)[C@H](O)C(=O)O,NC(=O)[C@@H](N)[C@H]([OH2+])C(=O)O,NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)O	NC(=O)[C@@H]([NH3+])[C@H](O)C(=O)[O-],NC(=O)[C@@H](N)[C@H](O)C(=O)O	mol32395	NC(=O)C(N)C(O)C(=O)O
3.98	OCHEM	0	-1	CNC(=O)C=CC(=O)O	C[N-]C(=O)C=CC(=O)O,CNC(=O)C=CC(=O)[O-]	mol32396	CNC(=O)C=CC(=O)O
7.3000002	OCHEM	0	-1	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	CC(=O)N=c1sc(S([NH-])(=O)=O)nn1C	mol32397	CC(=O)N=c1sc(S(N)(=O)=O)nn1C
7.30000019073486	QSARToolbox	0	-1	CC(=O)N=c1sc(S(N)(=O)=O)nn1C	CC(=O)N=c1sc(S([NH-])(=O)=O)nn1C	mol32397	CC(=O)N=c1sc(S(N)(=O)=O)nn1C
4.2800002	OCHEM	0	-1	CC=CCC(=O)O	CC=CCC(=O)[O-]	mol32398	CC=CCC(=O)O
4.51	OCHEM	0	-1	CC=CCC(=O)O	CC=CCC(=O)[O-]	mol32398	CC=CCC(=O)O
4.51000022888184	QSARToolbox	0	-1	CC=CCC(=O)O	CC=CCC(=O)[O-]	mol32398	CC=CCC(=O)O
4.6900001	OCHEM	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
4.695	OCHEM	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
4.69000005722046	QSARToolbox	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CCC=CC(=O)O	CCC=CC(=O)[O-]	mol32399	CCC=CC(=O)O
7.6399999	OCHEM	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
9.0	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
10.9899997711182	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
7.83863019943237	QSARToolbox	0	-1	CC(=O)C=C(C)O	[CH2-]C(=O)C=C(C)O,[CH2-]C(O)=CC(C)=O,CC(=O)C=C(C)[O-]	mol32400	CC(=O)C=C(C)O
4.6149998	OCHEM	0	-1	CO[C@@H]1C[C@H]1C(=O)O	CO[C@@H]1C[C@H]1C(=O)[O-]	mol32401	COC1CC1C(=O)O
3.8299999	OCHEM	1	0	NCCC=CC(O)=[OH+],[NH3+]CCC=CC(=O)O	NCCC=CC(=O)O,[NH3+]CCC=CC(=O)[O-]	mol32402	NCCC=CC(=O)O
9.9499998	OCHEM	0	-1	NCCC=CC(=O)O,[NH3+]CCC=CC(=O)[O-]	NCCC=CC(=O)[O-]	mol32402	NCCC=CC(=O)O
10.42	OCHEM	0	-1	C=C(C)C=C(C)O	C=C(C)C=C(C)[O-]	mol32403	C=C(C)C=C(C)O
10.4200000762939	QSARToolbox	0	-1	C=C(C)C=C(C)O	C=C(C)C=C(C)[O-]	mol32403	C=C(C)C=C(C)O
4.7199998	OCHEM	0	-1	CC=CCCC(=O)O	CC=CCCC(=O)[O-]	mol32404	CC=CCCC(=O)O
4.72	OCHEM	0	-1	CC=CCCC(=O)O	CC=CCCC(=O)[O-]	mol32404	CC=CCCC(=O)O
4.71999979019165	QSARToolbox	0	-1	CC=CCCC(=O)O	CC=CCCC(=O)[O-]	mol32404	CC=CCCC(=O)O
4.52	OCHEM	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
4.51	OCHEM	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
4.51999998092651	QSARToolbox	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
4.51000022888184	QSARToolbox	0	-1	CCC=CCC(=O)O	CCC=CCC(=O)[O-]	mol32405	CCC=CCC(=O)O
4.6999998	OCHEM	0	-1	CC(C)C=CC(=O)O	CC(C)C=CC(=O)[O-]	mol32406	CC(C)C=CC(=O)O
4.7	OCHEM	0	-1	CC(C)C=CC(=O)O	CC(C)C=CC(=O)[O-]	mol32406	CC(C)C=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CC(C)C=CC(=O)O	CC(C)C=CC(=O)[O-]	mol32406	CC(C)C=CC(=O)O
4.645	OCHEM	0	-1	CCO[C@@H]1C[C@@H]1C(=O)O	CCO[C@@H]1C[C@@H]1C(=O)[O-]	mol32407	CCOC1CC1C(=O)O
2.4000001	OCHEM	2	1	NC1=N[C@@H](C(O)=[OH+])[C@H]([C@H](O)C[NH3+])N1,NC[C@@H](O)[C@@H]1NC(N)=[NH+][C@H]1C(O)=[OH+],NC1=[NH+][C@@H](C(=O)O)[C@H]([C@H](O)C[NH3+])N1,NC[C@@H]([OH2+])[C@@H]1NC(N)=[NH+][C@H]1C(=O)O,NC[C@@H]([OH2+])[C@@H]1NC(N)=N[C@H]1C(O)=[OH+],NC1=N[C@@H](C(=O)O)[C@H]([C@H]([OH2+])C[NH3+])N1	NC[C@@H]([OH2+])[C@@H]1NC(N)=N[C@H]1C(=O)O,NC[C@@H](O)[C@@H]1NC(N)=[NH+][C@H]1C(=O)O,NC1=N[C@@H](C(=O)O)[C@H]([C@H](O)C[NH3+])N1,NC1=[NH+][C@@H](C(=O)[O-])[C@H]([C@H](O)C[NH3+])N1,NC[C@@H](O)[C@@H]1NC(N)=N[C@H]1C(O)=[OH+]	mol32408	NCC(O)C1NC(N)=NC1C(=O)O
11.9	OCHEM	-1	-2	NC[C@@H]([O-])[C@@H]1NC(N)=N[C@H]1C(=O)O,[NH-]C1=N[C@@H](C(=O)O)[C@H]([C@H](O)CN)N1,NC[C@@H](O)[C@@H]1[N-]C(N)=N[C@H]1C(=O)O,NC[C@@H](O)[C@@H]1NC(N)=N[C@H]1C(=O)[O-]	NC[C@@H](O)[C@@H]1[N-]C(N)=N[C@H]1C(=O)[O-],[NH-]C1=N[C@@H](C(=O)[O-])[C@H]([C@H](O)CN)N1,NC[C@@H]([O-])[C@@H]1[N-]C(N)=N[C@H]1C(=O)O,[NH-]C1=N[C@@H](C(=O)O)[C@H]([C@H]([O-])CN)N1,NC[C@@H]([O-])[C@@H]1NC(N)=N[C@H]1C(=O)[O-],[NH-]C1=N[C@@H](C(=O)O)[C@H]([C@H](O)CN)[N-]1	mol32408	NCC(O)C1NC(N)=NC1C(=O)O
4.0149999	OCHEM	0	-1	O=C(O)[C@H](P)CC[C@@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@@H](P)C(=O)O	mol32409	O=C(O)C(P)CCC(P)C(=O)O
8.6099997	OCHEM	1	0	CNCCCNC(=O)C=[NH+]O,CNCCCNC(=[OH+])C=NO,C[NH2+]CCCNC(=O)C=NO	CNCCCNC(=O)C=NO,C[NH2+]CCCNC(=O)C=N[O-]	mol32410	CNCCCNC(=O)C=NO
10.63	OCHEM	0	-1	CNCCCNC(=O)C=NO,C[NH2+]CCCNC(=O)C=N[O-]	CNCCCNC(=O)C=N[O-],CNCCC[N-]C(=O)C=NO	mol32410	CNCCCNC(=O)C=NO
8.60999965667725	QSARToolbox	1	0	CNCCCNC(=O)C=[NH+]O,CNCCCNC(=[OH+])C=NO,C[NH2+]CCCNC(=O)C=NO	CNCCCNC(=O)C=NO,C[NH2+]CCCNC(=O)C=N[O-]	mol32410	CNCCCNC(=O)C=NO
6.4099998	OCHEM	1	0	NC(=O)[C@H]([NH3+])CSSC[C@H](N)C(N)=O,NC(=O)[C@H](N)CSSC[C@H](N)C(N)=[OH+]	NC(=O)[C@H](N)CSSC[C@H](N)C(N)=O	mol32411	NC(=O)C(N)CSSCC(N)C(N)=O
7.1799998	OCHEM	1	0	NC1=[NH+][C@H]2C=CC=CN2O1,NC1=N[C@H]2C=CC=C[NH+]2O1	NC1=N[C@H]2C=CC=CN2O1	mol32412	NC1=NC2C=CC=CN2O1
3.25	OCHEM	1	0	O=C(O)C=Cc1c[nH]c[nH+]1,OC(=[OH+])C=Cc1c[nH]cn1	O=C([O-])C=Cc1c[nH]c[nH+]1,O=C(O)C=Cc1c[nH]cn1	mol32413	O=C(O)C=Cc1c[nH]cn1
6.2750001	OCHEM	0	-1	O=C([O-])C=Cc1c[nH]c[nH+]1,O=C(O)C=Cc1c[nH]cn1	O=C([O-])C=Cc1c[nH]cn1,O=C(O)C=Cc1c[n-]cn1	mol32413	O=C(O)C=Cc1c[nH]cn1
3.5	QSARToolbox	1	0	O=C(O)C=Cc1c[nH]c[nH+]1,OC(=[OH+])C=Cc1c[nH]cn1	O=C([O-])C=Cc1c[nH]c[nH+]1,O=C(O)C=Cc1c[nH]cn1	mol32413	O=C(O)C=Cc1c[nH]cn1
4.1999998	OCHEM	0	-1	CC#CC=CC(=O)O	CC#CC=CC(=O)[O-]	mol32414	CC#CC=CC(=O)O
3.0	OCHEM	0	-1	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O	NC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)[O-],[NH-]C(=O)[C@H]1CC(=O)N[C@@H]1C(=O)O,NC(=O)[C@H]1CC(=O)[N-][C@@H]1C(=O)O	mol32415	NC(=O)C1CC(=O)NC1C(=O)O
4.52	OCHEM	0	-1	CC=CC=CC(=O)O	CC=CC=CC(=O)[O-]	mol32416	CC=CC=CC(=O)O
4.76000022888184	QSARToolbox	0	-1	CC=CC=CC(=O)O	CC=CC=CC(=O)[O-]	mol32416	CC=CC=CC(=O)O
4.53000020980835	QSARToolbox	0	-1	CC=CC=CC(=O)O	CC=CC=CC(=O)[O-]	mol32416	CC=CC=CC(=O)O
4.1900001	OCHEM	0	-1	CC(=O)[C@@H]1C[C@H]1C(=O)O	CC(=O)[C-]1C[C@H]1C(=O)O,CC(=O)[C@@H]1C[C@H]1C(=O)[O-],[CH2-]C(=O)[C@@H]1C[C@H]1C(=O)O	mol32417	CC(=O)C1CC1C(=O)O
3.3199999	OCHEM	-1	-2	O=C(O)[C@@H]1CC[C@H](C(=O)[O-])S1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])S1	mol32418	O=C(O)C1CCC(C(=O)O)S1
3.26	OCHEM	0	-1	O=C(O)[C@@H]1CC[C@H](C(=O)O)[Se][Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se][Se]1	mol32419	O=C(O)C1CCC(C(=O)O)[Se][Se]1
2.6300001	OCHEM	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2,OC(=[OH+])[C@@]12CNCC[C@@H]1O2	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
9.1400003	OCHEM	0	-1	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	O=C([O-])[C@@]12CNCC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
2.63000011444092	QSARToolbox	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2,OC(=[OH+])[C@@]12CNCC[C@@H]1O2	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
9.4799995	OCHEM	0	-1	[O-][C@@H]1[C@@H]2OC(=[SH+])N[C@@H]2O[C@H]1CO,OC[C@@H]1O[C@H]2NC(=S)O[C@H]2[C@H]1O,[O-]C[C@@H]1O[C@H]2NC(=[SH+])O[C@H]2[C@H]1O	[O-]C[C@@H]1O[C@H]2NC(=S)O[C@H]2[C@H]1O,OC[C@@H]1O[C@H]2[N-]C(=S)O[C@H]2[C@H]1O,[O-][C@@H]1[C@@H]2OC(=S)N[C@@H]2O[C@H]1CO,[O-]C[C@@H]1O[C@H]2NC(=[SH+])O[C@H]2[C@H]1[O-]	mol32421	OCC1OC2NC(=S)OC2C1O
4.8800001	OCHEM	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.66	OCHEM	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
5.1	OCHEM	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.26000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.32000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.40000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
5.44999980926514	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol32422	O=C(O)C1CCC(C(=O)O)C1
4.7849998	OCHEM	0	-1	CCCC=C(C)C(=O)O	CCCC=C(C)C(=O)[O-]	mol32423	CCCC=C(C)C(=O)O
5.13	OCHEM	0	-1	CCCC=C(C)C(=O)O	CCCC=C(C)C(=O)[O-]	mol32423	CCCC=C(C)C(=O)O
5.13000011444092	QSARToolbox	0	-1	CCCC=C(C)C(=O)O	CCCC=C(C)C(=O)[O-]	mol32423	CCCC=C(C)C(=O)O
4.71	OCHEM	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C(O)[C@H]1CCC[C@@H]([O-])C1,O=C([O-])[C@H]1CCC[C@@H](O)C1	mol32424	O=C(O)C1CCCC(O)C1
4.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C(O)[C@H]1CCC[C@@H]([O-])C1,O=C([O-])[C@H]1CCC[C@@H](O)C1	mol32424	O=C(O)C1CCCC(O)C1
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C(O)[C@H]1CCC[C@@H]([O-])C1,O=C([O-])[C@H]1CCC[C@@H](O)C1	mol32424	O=C(O)C1CCCC(O)C1
3.55	OCHEM	0	-1	CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	CO[C@@H]1O[C@H](C(=O)O)[C@H]([O-])[C@@H](O)[C@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H]([O-])[C@H]1O	mol32425	COC1OC(C(=O)O)C(O)C(O)C1O
3.7750001	OCHEM	1	0	[NH3+][C@H]1CCC[C@H](C(=O)O)C1,N[C@H]1CCC[C@H](C(O)=[OH+])C1	[NH3+][C@H]1CCC[C@H](C(=O)[O-])C1,N[C@H]1CCC[C@H](C(=O)O)C1	mol32426	NC1CCCC(C(=O)O)C1
4.2	OCHEM	1	0	[NH3+][C@H]1CCC[C@H](C(=O)O)C1,N[C@H]1CCC[C@H](C(O)=[OH+])C1	[NH3+][C@H]1CCC[C@H](C(=O)[O-])C1,N[C@H]1CCC[C@H](C(=O)O)C1	mol32426	NC1CCCC(C(=O)O)C1
4.2600002	OCHEM	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
10.5	OCHEM	0	-1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	N[C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.3	OCHEM	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
4.82999992370606	QSARToolbox	1	0	[NH3+][C@H]1CC[C@@H](C(=O)O)CC1	N[C@H]1CC[C@@H](C(=O)O)CC1,[NH3+][C@H]1CC[C@@H](C(=O)[O-])CC1	mol2016	NC1CCC(C(=O)O)CC1
3.5899999	OCHEM	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
10.1	OCHEM	0	-1	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	N[C@H]1CCCC[C@H]1C(=O)[O-]	mol32427	NC1CCCCC1C(=O)O
3.59	OCHEM	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
3.58999991416931	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
3.78999996185303	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
1.21000003814697	QSARToolbox	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)O,N[C@H]1CCCC[C@H]1C(O)=[OH+]	[NH3+][C@H]1CCCC[C@H]1C(=O)[O-],N[C@H]1CCCC[C@H]1C(=O)O	mol32427	NC1CCCCC1C(=O)O
8.6800003	OCHEM	1	0	C[NH+](C)CCCNC(=O)C=NO,CN(C)CCCNC(=O)C=[NH+]O,CN(C)CCCNC(=[OH+])C=NO	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
9.7799997	OCHEM	0	-1	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	CN(C)CCCNC(=O)C=N[O-],CN(C)CCC[N-]C(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
9.8100004196167	QSARToolbox	0	-1	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	CN(C)CCCNC(=O)C=N[O-],CN(C)CCC[N-]C(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
8.67000007629395	QSARToolbox	1	0	C[NH+](C)CCCNC(=O)C=NO,CN(C)CCCNC(=O)C=[NH+]O,CN(C)CCCNC(=[OH+])C=NO	C[NH+](C)CCCNC(=O)C=N[O-],CN(C)CCCNC(=O)C=NO	mol32428	CN(C)CCCNC(=O)C=NO
9.8000002	OCHEM	0	-1	ON=C(Cl)c1ccccc1	[O-]N=C(Cl)c1ccccc1	mol32429	ON=C(Cl)c1ccccc1
9.80000019073486	QSARToolbox	0	-1	ON=C(Cl)c1ccccc1	[O-]N=C(Cl)c1ccccc1	mol32429	ON=C(Cl)c1ccccc1
10.54	OCHEM	0	-1	ON=Cc1ccc(Cl)cc1	[O-]N=Cc1ccc(Cl)cc1	mol32430	ON=Cc1ccc(Cl)cc1
4.9000001	OCHEM	1	0	O=NC(=[NH+]O)c1ccccc1	O=NC(=NO)c1ccccc1	mol32431	O=NC(=NO)c1ccccc1
4.90000009536743	QSARToolbox	1	0	O=NC(=[NH+]O)c1ccccc1	O=NC(=NO)c1ccccc1	mol32431	O=NC(=NO)c1ccccc1
10.445	OCHEM	0	-1	O=[N+]([O-])c1cccc(C=NO)c1	O=[N+]([O-])c1cccc(C=N[O-])c1	mol32432	O=[N+]([O-])c1cccc(C=NO)c1
10.4	OCHEM	0	-1	O=[N+]([O-])c1ccccc1C=NO	O=[N+]([O-])c1ccccc1C=N[O-]	mol32433	O=[N+]([O-])c1ccccc1C=NO
10.6999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1C=NO	O=[N+]([O-])c1ccccc1C=N[O-]	mol32433	O=[N+]([O-])c1ccccc1C=NO
4.25	OCHEM	0	-1	O=C(O)C=Cc1cccs1	O=C([O-])C=Cc1cccs1	mol32434	O=C(O)C=Cc1cccs1
4.3099999	OCHEM	0	-1	O=C(O)C=Cc1ccoc1	O=C([O-])C=Cc1ccoc1	mol32435	O=C(O)C=Cc1ccoc1
4.29	OCHEM	0	-1	O=C(O)C=Cc1ccco1	O=C([O-])C=Cc1ccco1	mol32436	O=C(O)C=Cc1ccco1
4.28999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1ccco1	O=C([O-])C=Cc1ccco1	mol32436	O=C(O)C=Cc1ccco1
11.04	OCHEM	0	-1	ON=Cc1ccccc1	[O-]N=Cc1ccccc1	mol32437	ON=Cc1ccccc1
8.0500002	OCHEM	0	-1	[O-]c1cc(O)ccc1C=[NH+]O,[O-]c1ccc(C=[NH+]O)c(O)c1,ON=Cc1ccc(O)cc1O	[O-]c1ccc(C=[NH+]O)c([O-])c1,[O-]c1cc(O)ccc1C=NO,[O-]N=Cc1ccc(O)cc1O,[O-]c1ccc(C=NO)c(O)c1	mol32438	ON=Cc1ccc(O)cc1O
10.0	OCHEM	0	-1	Cc1cccc(C=NO)n1,Cc1cccc(C=N[O-])[nH+]1	Cc1cccc(C=N[O-])n1	mol32439	Cc1cccc(C=NO)n1
2.925	OCHEM	0	-1	O=C(O)[C@@]1(Cl)[C@@H]2CCC[C@@H]21	O=C([O-])[C@@]1(Cl)[C@@H]2CCC[C@@H]21	mol32440	O=C(O)C1(Cl)C2CCCC21
9.5299997	OCHEM	0	-1	O=C1NC(=O)[C@@H]2CCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCC[C@H]12	mol32441	O=C1NC(=O)C2CCCC12
8.1000004	OCHEM	0	-1	O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1	O=C1[N-]C(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1,O=C1[N-][C@@H](CSSC[C@@H]2NC(=O)NC2=O)C(=O)N1	mol32442	O=C1NC(=O)C(CSSCC2NC(=O)NC2=O)N1
4.5799999	OCHEM	0	-1	O=C(O)[C@@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@@H]2C=C[C@H]1CC2	mol32443	O=C(O)C1C2C=CC1CC2
6.5999999	OCHEM	0	-1	O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1,O=c1cnn([C@@H]2O[C@H](CO)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,O=c1cnn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,O=c1cnn([C@@H]2O[C@H](C[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	mol32444	O=c1cnn(C2OC(CO)C(O)C2O)c(=O)[nH]1
9.7200003	OCHEM	0	-1	O=C1NC(=O)[C@@H]2CCCC[C@H]12	O=C1[N-]C(=O)[C@@H]2CCCC[C@H]12	mol32445	O=C1NC(=O)C2CCCCC12
3.5	OCHEM	0	-1	CCOC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O	CCOC(=O)[C@@H]1CC(=O)[N-][C@H]1C(=O)O,CCOC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)[O-]	mol32446	CCOC(=O)C1CC(=O)NC1C(=O)O
5.0500002	OCHEM	0	-1	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2	mol22277	O=C(O)C1CC2CCC1C2
5.05	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@H]1C[C@H]2CC[C@@H]1C2	mol22277	O=C(O)C1CC2CCC1C2
4.9433331	OCHEM	0	-1	C[C@@H]1CC[C@H](C)[C@H]1C(=O)O	C[C@@H]1CC[C@H](C)[C@H]1C(=O)[O-]	mol32447	CC1CCC(C)C1C(=O)O
4.9650002	OCHEM	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol32448	CC1CCC(C(=O)O)CC1
4.89	OCHEM	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol32448	CC1CCC(C(=O)O)CC1
4.8899998664856	QSARToolbox	0	-1	C[C@H]1CC[C@@H](C(=O)O)CC1	C[C@H]1CC[C@@H](C(=O)[O-])CC1	mol32448	CC1CCC(C(=O)O)CC1
4.8800001	OCHEM	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
4.795	OCHEM	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
5.19999980926514	QSARToolbox	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
4.57000017166138	QSARToolbox	0	-1	C[C@@H]1CCC[C@H](C(=O)O)C1	C[C@@H]1CCC[C@H](C(=O)[O-])C1	mol32449	CC1CCCC(C(=O)O)C1
8.8100004	OCHEM	1	0	C[NH+](C)CCCCNC(=O)C=NO,CN(C)CCCCNC(=O)C=[NH+]O,CN(C)CCCCNC(=[OH+])C=NO	CN(C)CCCCNC(=O)C=NO,C[NH+](C)CCCCNC(=O)C=N[O-]	mol32450	CN(C)CCCCNC(=O)C=NO
10.13	OCHEM	0	-1	CN(C)CCCCNC(=O)C=NO,C[NH+](C)CCCCNC(=O)C=N[O-]	CN(C)CCCCNC(=O)C=N[O-],CN(C)CCCC[N-]C(=O)C=NO	mol32450	CN(C)CCCCNC(=O)C=NO
8.8100004196167	QSARToolbox	1	0	C[NH+](C)CCCCNC(=O)C=NO,CN(C)CCCCNC(=O)C=[NH+]O,CN(C)CCCCNC(=[OH+])C=NO	CN(C)CCCCNC(=O)C=NO,C[NH+](C)CCCCNC(=O)C=N[O-]	mol32450	CN(C)CCCCNC(=O)C=NO
8.7200003	OCHEM	1	0	CCN(C)CCCNC(=[OH+])C=NO,CCN(C)CCCNC(=O)C=[NH+]O,CC[NH+](C)CCCNC(=O)C=NO	CC[NH+](C)CCCNC(=O)C=N[O-],CCN(C)CCCNC(=O)C=NO	mol32451	CCN(C)CCCNC(=O)C=NO
9.9700003	OCHEM	0	-1	CC[NH+](C)CCCNC(=O)C=N[O-],CCN(C)CCCNC(=O)C=NO	CCN(C)CCC[N-]C(=O)C=NO,CCN(C)CCCNC(=O)C=N[O-]	mol32451	CCN(C)CCCNC(=O)C=NO
8.72000026702881	QSARToolbox	1	0	CCN(C)CCCNC(=[OH+])C=NO,CCN(C)CCCNC(=O)C=[NH+]O,CC[NH+](C)CCCNC(=O)C=NO	CC[NH+](C)CCCNC(=O)C=N[O-],CCN(C)CCCNC(=O)C=NO	mol32451	CCN(C)CCCNC(=O)C=NO
3.52	OCHEM	0	-1	NC(=O)C#CC#CC=CC(=O)O	NC(=O)C#CC#CC=CC(=O)[O-],[NH-]C(=O)C#CC#CC=CC(=O)O	mol32452	NC(=O)C#CC#CC=CC(=O)O
5.3000002	OCHEM	1	0	O=NC(Cc1ccccc1)=[NH+]O	O=NC(Cc1ccccc1)=NO	mol32453	O=NC(Cc1ccccc1)=NO
5.30000019073486	QSARToolbox	1	0	O=NC(Cc1ccccc1)=[NH+]O	O=NC(Cc1ccccc1)=NO	mol32453	O=NC(Cc1ccccc1)=NO
10.5	OCHEM	-3	-4	O=C([O-])C=CC(O)=CC(=O)[CH-]C(=O)[O-],O=C([O-])C=CC([O-])=CC(=O)[CH-]C(=O)O,O=C([O-])C=CC([O-])=CC(=O)CC(=O)[O-],O=C(O)C=CC([O-])=CC(=O)[CH-]C(=O)[O-]	O=C([O-])C=CC([O-])=CC(=O)[CH-]C(=O)[O-]	mol32454	O=C(O)C=CC(O)=CC(=O)CC(=O)O
10.94	OCHEM	0	-1	Cc1ccc(C=NO)cc1	Cc1ccc(C=N[O-])cc1	mol32455	Cc1ccc(C=NO)cc1
10.98	OCHEM	0	-1	COc1ccc(C=NO)cc1	COc1ccc(C=N[O-])cc1	mol32456	COc1ccc(C=NO)cc1
10.7799997329712	QSARToolbox	0	-1	COc1ccc(C=NO)cc1	COc1ccc(C=N[O-])cc1	mol32456	COc1ccc(C=NO)cc1
10.89	OCHEM	0	-1	COc1ccccc1C=NO	COc1ccccc1C=N[O-]	mol32457	COc1ccccc1C=NO
9.3999996	OCHEM	0	-1	""	""	mol32458	CCN=C(N=[N+]=[N-])c1ccccc1O
7.8099999	OCHEM	1	0	Nc1n[nH]c(N)c1N=[NH+]c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1N=[NH+]c1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc([O-])cc1	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc([O-])cc1,Nc1n[nH]c(N)c1N=[NH+]c1ccc([O-])cc1	mol32459	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
3.48	OCHEM	2	1	Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1[NH+]=[NH+]c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1N=[NH+]c1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccc(O)cc1,[NH3+]c1[nH][nH+]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1[NH+]=[NH+]c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccc(O)cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c([NH3+])c1[NH+]=Nc1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH+][nH]c([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1[NH+]=[NH+]c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccc(O)cc1	Nc1n[nH]c(N)c1N=[NH+]c1ccc(O)cc1,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=Nc1ccc(O)cc1,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccc([O-])cc1,Nc1[nH][nH+]c(N)c1N=Nc1ccc(O)cc1,Nc1n[nH]c([NH3+])c1N=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=Nc1ccc(O)cc1,Nc1[nH][nH+]c(N)c1N=[NH+]c1ccc([O-])cc1,Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccc([O-])cc1	mol32459	Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1
8.2200003	OCHEM	0	-1	Nc1n[nH]c(N)c1[NH+]=Nc1ccccc1[O-],Nc1n[nH]c(N)c1N=[NH+]c1ccccc1[O-],Nc1[nH][nH+]c(N)c1N=Nc1ccccc1[O-],Nc1n[nH]c([NH3+])c1N=Nc1ccccc1[O-],Nc1[nH]nc([NH3+])c1N=Nc1ccccc1[O-],Nc1n[nH]c(N)c1N=Nc1ccccc1O	Nc1n[nH]c(N)c1N=Nc1ccccc1[O-],[NH-]c1[nH]nc(N)c1N=Nc1ccccc1O,[NH-]c1n[nH]c(N)c1N=Nc1ccccc1O,Nc1n[n-]c(N)c1N=Nc1ccccc1O	mol32460	Nc1n[nH]c(N)c1N=Nc1ccccc1O
3.51	OCHEM	2	1	Nc1[nH+][nH]c([NH3+])c1N=[NH+]c1ccccc1[O-],Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccccc1O,Nc1[nH+][nH]c([NH3+])c1N=Nc1ccccc1O,Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccccc1O,Nc1[nH]nc([NH3+])c1[NH+]=[NH+]c1ccccc1[O-],[NH3+]c1n[nH]c([NH3+])c1[NH+]=Nc1ccccc1[O-],[NH3+]c1[nH][nH+]c([NH3+])c1N=Nc1ccccc1[O-],Nc1[nH][nH+]c(N)c1N=[NH+]c1ccccc1O,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1N=[NH+]c1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1N=[NH+]c1ccccc1[O-],[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccccc1O,Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccccc1O,Nc1[nH][nH+]c(N)c1[NH+]=[NH+]c1ccccc1[O-],Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccccc1O,Nc1[nH][nH+]c([NH3+])c1N=Nc1ccccc1O,Nc1[nH+][nH]c([NH3+])c1[NH+]=Nc1ccccc1[O-],Nc1[nH]nc([NH3+])c1N=[NH+]c1ccccc1O,Nc1[nH][nH+]c([NH3+])c1[NH+]=Nc1ccccc1[O-],Nc1n[nH]c([NH3+])c1[NH+]=[NH+]c1ccccc1[O-]	Nc1[nH][nH+]c(N)c1[NH+]=Nc1ccccc1[O-],Nc1[nH][nH+]c(N)c1N=Nc1ccccc1O,Nc1n[nH]c([NH3+])c1N=[NH+]c1ccccc1[O-],Nc1n[nH]c(N)c1N=[NH+]c1ccccc1O,Nc1[nH]nc([NH3+])c1N=Nc1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1N=Nc1ccccc1[O-],Nc1[nH][nH+]c([NH3+])c1N=Nc1ccccc1[O-],Nc1n[nH]c(N)c1[NH+]=Nc1ccccc1O,Nc1[nH]nc([NH3+])c1N=[NH+]c1ccccc1[O-],Nc1n[nH]c([NH3+])c1N=Nc1ccccc1O,Nc1[nH]nc([NH3+])c1[NH+]=Nc1ccccc1[O-],Nc1n[nH]c(N)c1[NH+]=[NH+]c1ccccc1[O-],Nc1n[nH]c([NH3+])c1[NH+]=Nc1ccccc1[O-],Nc1[nH][nH+]c(N)c1N=[NH+]c1ccccc1[O-],Nc1[nH+][nH]c([NH3+])c1N=Nc1ccccc1[O-]	mol32460	Nc1n[nH]c(N)c1N=Nc1ccccc1O
-0.89999998	OCHEM	1	0	O=c1[nH]c(O)c(Br)c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	O=c1[nH]c(O)c(Br)c[n+]1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,O=c1[nH]c(O)c(Br)c[n+]1[C-]1O[C@H](CO)[C@@H](O)[C@H]1O,O=c1[n-]c(O)c(Br)c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,O=c1[nH]c(O)c(Br)c[n+]1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,O=c1[nH]c([O-])c(Br)c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,O=c1[nH]c(O)c(Br)c[n+]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	mol32461	O=c1[nH]c(O)c(Br)c[n+]1C1OC(CO)C(O)C1O
10.85	OCHEM	0	-1	COc1ccc(C=NO)cc1OC	COc1ccc(C=N[O-])cc1OC	mol32462	COc1ccc(C=NO)cc1OC
6.4200001	OCHEM	1	0	C[NH+]=C(SC)c1ccccc1	CN=C(SC)c1ccccc1	mol32463	CN=C(SC)c1ccccc1
6.42000007629395	QSARToolbox	1	0	C[NH+]=C(SC)c1ccccc1	CN=C(SC)c1ccccc1	mol32463	CN=C(SC)c1ccccc1
10.23	OCHEM	0	-1	CN(C)C=Nc1cccc(O)c1,CN(C)C=[NH+]c1cccc([O-])c1	CN(C)C=Nc1cccc([O-])c1	mol32464	CN(C)C=Nc1cccc(O)c1
7.8800001	OCHEM	1	0	CN(C)C=[NH+]c1cccc(O)c1	CN(C)C=Nc1cccc(O)c1,CN(C)C=[NH+]c1cccc([O-])c1	mol32464	CN(C)C=Nc1cccc(O)c1
11.02	OCHEM	0	-1	CN(C)C=[NH+]c1ccccc1[O-],CN(C)C=Nc1ccccc1O	CN(C)C=Nc1ccccc1[O-]	mol32465	CN(C)C=Nc1ccccc1O
7.4099998	OCHEM	1	0	CN(C)C=[NH+]c1ccccc1O	CN(C)C=[NH+]c1ccccc1[O-],CN(C)C=Nc1ccccc1O	mol32465	CN(C)C=Nc1ccccc1O
7.40999984741211	QSARToolbox	1	0	CN(C)C=[NH+]c1ccccc1O	CN(C)C=[NH+]c1ccccc1[O-],CN(C)C=Nc1ccccc1O	mol32465	CN(C)C=Nc1ccccc1O
11.34	OCHEM	0	-1	CN(C)c1ccc(C=NO)cc1,C[NH+](C)c1ccc(C=N[O-])cc1	CN(C)c1ccc(C=N[O-])cc1	mol32466	CN(C)c1ccc(C=NO)cc1
11.2600002288818	QSARToolbox	0	-1	CN(C)c1ccc(C=NO)cc1,C[NH+](C)c1ccc(C=N[O-])cc1	CN(C)c1ccc(C=N[O-])cc1	mol32466	CN(C)c1ccc(C=NO)cc1
9.3000002	OCHEM	0	-1	O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29621	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
9.26000022888184	QSARToolbox	0	-1	O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29621	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
9.26	AttenGpKa training set	0	-1	O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1,O=c1ccn([C@H]2C[C@@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29621	O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1
4.4000001	OCHEM	0	-1	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	CC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-],CC(=O)[C-]1CC=CC[C@@H]1C(=O)O,[CH2-]C(=O)[C@H]1CC=CC[C@@H]1C(=O)O	mol32467	CC(=O)C1CC=CCC1C(=O)O
4.3600001	OCHEM	0	-1	O=C(O)C[C@]1(O)C[C@@H]2C=C[C@H]1C2	O=C(O)C[C@]1([O-])C[C@@H]2C=C[C@H]1C2,O=C([O-])C[C@]1(O)C[C@@H]2C=C[C@H]1C2	mol32468	O=C(O)CC1(O)CC2C=CC1C2
2.9000001	OCHEM	1	0	[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H]([OH2+])[C@@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[OH2+],Nc1c(C(O)=[OH+])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](C[OH2+])[C@H](O)[C@@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol32469	Nc1c(C(=O)O)ncn1C1OC(CO)C(O)C1O
5.9000001	OCHEM	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol32469	Nc1c(C(=O)O)ncn1C1OC(CO)C(O)C1O
2.73	OCHEM	2	1	C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O	C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol32470	CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
7.4200001	OCHEM	0	-1	C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],C[C@@H](N)C(=O)[N-][C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H](N)C(=O)N[C@H](Cc1c[n-]cn1)C(=O)O	mol32470	CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
2.73000001907349	QSARToolbox	2	1	C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H]([NH3+])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O	C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],C[C@@H](N)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,C[C@@H](N)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	mol32470	CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O
4.8249998	OCHEM	0	-1	O=C(O)C=CSC1CCCCC1	O=C([O-])C=CSC1CCCCC1	mol32471	O=C(O)C=CSC1CCCCC1
4.5149999	OCHEM	0	-1	O=C(O)C[C@]1(O)C[C@@H]2CC[C@H]1C2	O=C(O)C[C@]1([O-])C[C@@H]2CC[C@H]1C2,O=C([O-])C[C@]1(O)C[C@@H]2CC[C@H]1C2	mol32472	O=C(O)CC1(O)CC2CCC1C2
3.645	OCHEM	0	-1	C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H]([O-])[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	mol32473	CC(O)C1CNC(C(=O)O)C1CC(=O)O
10.08	OCHEM	-1	-2	C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H]([O-])[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C[C@H](O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	C[C@H]([O-])[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-],C[C@H]([O-])[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol32473	CC(O)C1CNC(C(=O)O)C1CC(=O)O
10.97	OCHEM	0	-1	C=C(C=C(C)O)C(C)(C)C	C=C(C=C(C)[O-])C(C)(C)C	mol32474	C=C(C=C(C)O)C(C)(C)C
10.9700002670288	QSARToolbox	0	-1	C=C(C=C(C)O)C(C)(C)C	C=C(C=C(C)[O-])C(C)(C)C	mol32474	C=C(C=C(C)O)C(C)(C)C
4.8600001	OCHEM	0	-1	O=C(O)CC[C@H]1CC[C@@H](O)CC1	O=C(O)CC[C@H]1CC[C@@H]([O-])CC1,O=C([O-])CC[C@H]1CC[C@@H](O)CC1	mol32475	O=C(O)CCC1CCC(O)CC1
8.4799995	OCHEM	1	0	C=CCN(C)CCCNC(=[OH+])C=NO,C=CCN(C)CCCNC(=O)C=[NH+]O,C=CC[NH+](C)CCCNC(=O)C=NO	C=CC[NH+](C)CCCNC(=O)C=N[O-],C=CCN(C)CCCNC(=O)C=NO	mol32476	C=CCN(C)CCCNC(=O)C=NO
9.5	OCHEM	0	-1	C=CC[NH+](C)CCCNC(=O)C=N[O-],C=CCN(C)CCCNC(=O)C=NO	C=CCN(C)CCC[N-]C(=O)C=NO,C=CCN(C)CCCNC(=O)C=N[O-]	mol32476	C=CCN(C)CCCNC(=O)C=NO
8.47999954223633	QSARToolbox	1	0	C=CCN(C)CCCNC(=[OH+])C=NO,C=CCN(C)CCCNC(=O)C=[NH+]O,C=CC[NH+](C)CCCNC(=O)C=NO	C=CC[NH+](C)CCCNC(=O)C=N[O-],C=CCN(C)CCCNC(=O)C=NO	mol32476	C=CCN(C)CCCNC(=O)C=NO
8.75	OCHEM	1	0	CCN(CC)CCCNC(=[OH+])C=NO,CCN(CC)CCCNC(=O)C=[NH+]O,CC[NH+](CC)CCCNC(=O)C=NO	CCN(CC)CCCNC(=O)C=NO,CC[NH+](CC)CCCNC(=O)C=N[O-]	mol32477	CCN(CC)CCCNC(=O)C=NO
10.33	OCHEM	0	-1	CCN(CC)CCCNC(=O)C=NO,CC[NH+](CC)CCCNC(=O)C=N[O-]	CCN(CC)CCCNC(=O)C=N[O-],CCN(CC)CCC[N-]C(=O)C=NO	mol32477	CCN(CC)CCCNC(=O)C=NO
3.71	OCHEM	0	-1	O=C(O)C=Cc1cccc(Cl)c1	O=C([O-])C=Cc1cccc(Cl)c1	mol32478	O=C(O)C=Cc1cccc(Cl)c1
4.29	OCHEM	0	-1	O=C(O)C=Cc1cccc(Cl)c1	O=C([O-])C=Cc1cccc(Cl)c1	mol32478	O=C(O)C=Cc1cccc(Cl)c1
4.28999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(Cl)c1	O=C([O-])C=Cc1cccc(Cl)c1	mol32478	O=C(O)C=Cc1cccc(Cl)c1
3.4000001	OCHEM	0	-1	O=C(O)C=C(I)c1ccccc1	O=C([O-])C=C(I)c1ccccc1	mol32479	O=C(O)C=C(I)c1ccccc1
10.0	OCHEM	0	-1	[O-]N=C1C=CC(=NO)c2ccc[nH+]c21,[O-]N=C1C=CC(=[NH+]O)c2ncccc21,ON=C1C=CC(=NO)c2ncccc21,[O-]N=C1C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=CC(=[NH+]O)c2cccnc21	[O-]N=C1C=CC(=NO)c2ncccc21,[O-]N=C1C=CC(=NO)c2cccnc21,[O-]N=C1C=CC(=N[O-])c2[nH+]cccc21	mol32480	ON=C1C=CC(=NO)c2ncccc21
3.7	OCHEM	1	0	ON=C1C=CC(=NO)c2[nH+]cccc21,ON=C1C=CC(=[NH+]O)c2ncccc21,[O-]N=C1C=CC(=[NH+]O)c2[nH+]cccc21,[O-]N=C1C=CC(=[NH+]O)c2ccc[nH+]c21,ON=C1C=CC(=[NH+]O)c2cccnc21	[O-]N=C1C=CC(=NO)c2ccc[nH+]c21,[O-]N=C1C=CC(=[NH+]O)c2ncccc21,ON=C1C=CC(=NO)c2ncccc21,[O-]N=C1C=CC(=NO)c2[nH+]cccc21,[O-]N=C1C=CC(=[NH+]O)c2cccnc21	mol32480	ON=C1C=CC(=NO)c2ncccc21
1.5599999	OCHEM	2	1	Oc1ccc([NH+]=[NH+]c2nccs2)c(O)c1,Oc1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1[nH+]ccs1	Oc1ccc(N=[NH+]c2nccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2nccs2)c(O)c1,[O-]c1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2nccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1nccs1,Oc1ccc(N=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1[nH+]ccs1,[O-]c1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c([O-])c1,[O-]c1cc(O)ccc1[NH+]=Nc1[nH+]ccs1	mol32481	Oc1ccc(N=Nc2nccs2)c(O)c1
1.55999994277954	QSARToolbox	2	1	Oc1ccc([NH+]=[NH+]c2nccs2)c(O)c1,Oc1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1[nH+]ccs1	Oc1ccc(N=[NH+]c2nccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2nccs2)c(O)c1,[O-]c1ccc(N=[NH+]c2[nH+]ccs2)c(O)c1,Oc1ccc([NH+]=Nc2nccs2)c(O)c1,[O-]c1cc(O)ccc1[NH+]=[NH+]c1nccs1,Oc1ccc(N=Nc2[nH+]ccs2)c(O)c1,[O-]c1cc(O)ccc1N=[NH+]c1[nH+]ccs1,[O-]c1ccc([NH+]=Nc2[nH+]ccs2)c(O)c1,[O-]c1ccc([NH+]=[NH+]c2[nH+]ccs2)c([O-])c1,[O-]c1cc(O)ccc1[NH+]=Nc1[nH+]ccs1	mol32481	Oc1ccc(N=Nc2nccs2)c(O)c1
3.855	OCHEM	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
4.12	OCHEM	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
4.07999992370606	QSARToolbox	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
4.11999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cccc([N+](=O)[O-])c1	O=C([O-])C=Cc1cccc([N+](=O)[O-])c1	mol32482	O=C(O)C=Cc1cccc([N+](=O)[O-])c1
0.2	OCHEM	1	0	O=C(O)Cc1[nH]c2ccccc2[nH+]1	O=C(O)Cc1nc2ccccc2[nH]1,O=C([O-])Cc1[nH]c2ccccc2[nH+]1	mol13764	O=C(O)Cc1nc2ccccc2[nH]1
4.0999999	OCHEM	1	0	O=C(O)Cc1[nH]c2ccccc2[nH+]1	O=C(O)Cc1nc2ccccc2[nH]1,O=C([O-])Cc1[nH]c2ccccc2[nH+]1	mol13764	O=C(O)Cc1nc2ccccc2[nH]1
10.16	OCHEM	0	-1	O=[N+]([O-])c1cccc(C=CC=NO)c1	O=[N+]([O-])c1cccc(C=CC=N[O-])c1	mol32483	O=[N+]([O-])c1cccc(C=CC=NO)c1
4.4000001	OCHEM	0	-1	O=C(O)C=Cc1cccc(O)c1	O=C([O-])C=Cc1cccc(O)c1,O=C(O)C=Cc1cccc([O-])c1	mol32484	O=C(O)C=Cc1cccc(O)c1
4.395	OCHEM	0	-1	O=C(O)C=Cc1cccc(O)c1	O=C([O-])C=Cc1cccc(O)c1,O=C(O)C=Cc1cccc([O-])c1	mol32484	O=C(O)C=Cc1cccc(O)c1
4.3899998664856	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(O)c1	O=C([O-])C=Cc1cccc(O)c1,O=C(O)C=Cc1cccc([O-])c1	mol32484	O=C(O)C=Cc1cccc(O)c1
7.5100002	OCHEM	0	-1	COC(=O)C=C(O)c1ccncc1,COC(=O)C=C([O-])c1cc[nH+]cc1	COC(=O)C=C([O-])c1ccncc1	mol32485	COC(=O)C=C(O)c1ccncc1
7.51000022888184	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccncc1,COC(=O)C=C([O-])c1cc[nH+]cc1	COC(=O)C=C([O-])c1ccncc1	mol32485	COC(=O)C=C(O)c1ccncc1
1.92	OCHEM	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
4.3	OCHEM	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	O=C(O)[C-]1O[C@H]1C(=O)[O-],O=C([O-])[C-]1O[C@H]1C(=O)O,O=C([O-])[C@@H]1O[C@H]1C(=O)[O-],O=C(O)[c-]1o[c-]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
1.94000005722046	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
1.92999994754791	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
3.25	QSARToolbox	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O,O=C(O)[C-]1O[C@H]1C(=O)O	O=C(O)[C-]1O[C@H]1C(=O)[O-],O=C([O-])[C-]1O[C@H]1C(=O)O,O=C([O-])[C@@H]1O[C@H]1C(=O)[O-],O=C(O)[c-]1o[c-]1C(=O)O	mol32486	O=C(O)C1OC1C(=O)O
2.26	OCHEM	0	-1	O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)O1	O=C1C[C@H](C(=O)O)[C@@H](C(=O)[O-])O1,O=C1C[C@H](C(=O)O)[C-](C(=O)O)O1,O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)O)O1	mol32487	O=C1CC(C(=O)O)C(C(=O)O)O1
2.0899999	OCHEM	1	0	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@@H]1CN[C@H](C(O)=[OH+])[C@H]1CC(=O)O,C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(O)=[OH+]	C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O	mol32488	C=C(C)C1CNC(C(=O)O)C1CC(=O)O
10.21	OCHEM	-1	-2	C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-],C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)O,C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)[O-]	C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	mol32488	C=C(C)C1CNC(C(=O)O)C1CC(=O)O
2.0999999	OCHEM	1	0	CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1CN[C@H](C(O)=[OH+])[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(O)=[OH+])[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(O)=[OH+]	CC(=CC=C[C@@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)[O-],CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	mol32489	CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O
9.8199997	OCHEM	-2	-3	CC(=CC=C[C@@H](C)C(=O)[O-])[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)[O-],CC(=CC=C[C@@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-],CC(=CC=C[C@@H](C)C(=O)[O-])[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)O,CC(=CC=C[C@@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	CC(=CC=C[C@@H](C)C(=O)[O-])[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	mol32489	CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O
0.60000002	OCHEM	0	-1	O=C(O)c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)O)[o+]1,O=C([O-])c1cc(O)c(O)c(C(=O)O)[o+]1	O=C([O-])c1cc(O)c(O)c(C(=O)[O-])[o+]1,O=C([O-])c1cc(O)c([O-])c(C(=O)O)[o+]1,O=C(O)c1cc(O)c([O-])c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c(O)c(C(=O)[O-])[o+]1,O=C(O)c1cc([O-])c([O-])c(C(=O)O)[o+]1,O=C([O-])c1cc([O-])c(O)c(C(=O)O)[o+]1	mol13214	O=C([O-])c1cc(O)c(O)c(C(=O)O)[o+]1
3.1400001	OCHEM	1	0	NC(=O)CC[C@@H](N)C(=[OH+])N[C@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(O)=[OH+],NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(O)=[OH+])C(=O)O,NC(=[OH+])CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O	NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O,NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)O,NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)O)C(=O)[O-]	mol32490	NC(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)O
2.1199999	OCHEM	1	0	NC(=O)[C@@H](O)[C@H](N)C(O)=[OH+],NC(=[OH+])[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H]([OH2+])[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)O	NC(=O)[C@@H](O)[C@H](N)C(=O)O,NC(=O)[C@@H](O)[C@H]([NH3+])C(=O)[O-]	mol32491	NC(=O)C(O)C(N)C(=O)O
3.5999999	OCHEM	-1	-2	O=C([O-])C=CC(=O)CC(=O)CC(=O)O,O=C(O)C=CC(=O)[CH-]C(=O)CC(=O)O,O=C(O)C=CC(=O)CC(=O)CC(=O)[O-],O=C(O)C=CC(=O)CC(=O)[CH-]C(=O)O	O=C(O)C=CC(=O)CC(=O)[CH-]C(=O)[O-],O=C(O)C=CC(=O)[CH-]C(=O)CC(=O)[O-],O=C([O-])C=CC(=O)[CH-]C(=O)CC(=O)O,O=C([O-])C=CC(=O)CC(=O)[CH-]C(=O)O,O=C(O)C=CC(=O)[CH-]C(=O)[CH-]C(=O)O,O=C([O-])C=CC(=O)CC(=O)CC(=O)[O-]	mol32492	O=C(O)C=CC(=O)CC(=O)CC(=O)O
2.99	OCHEM	1	0	CC(C)C[C@@H](N)C(=[OH+])N[C@H](CCC(N)=O)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(O)=[OH+],CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=[OH+])C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	mol32493	CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)O
4.2600002	OCHEM	0	-1	CC(C)(C=CC(=O)O)c1cc([N+](=O)[O-])ccc1O	CC(C)(C=CC(=O)[O-])c1cc([N+](=O)[O-])ccc1O,CC(C)(C=CC(=O)O)c1cc([N+](=O)[O-])ccc1[O-]	mol32494	CC(C)(C=CC(=O)O)c1cc([N+](=O)[O-])ccc1O
3.5	OCHEM	0	-1	O=C(O)CC(=O)C=NO,O=C([O-])CC(=O)C=[NH+]O	O=C([O-])CC(=O)C=NO,O=C(O)[CH-]C(=O)C=NO,O=C(O)CC(=O)C=N[O-]	mol32495	O=C(O)CC(=O)C=NO
2.0	OCHEM	1	0	CCC=CCc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S,CCC=CCc1[nH+]ccn1[C@@H](C(O)=[OH+])C(C)(C)[S-]	CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1nccn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nccn1[C@@H](C(O)=[OH+])C(C)(C)[S-],CCC=CCc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)[S-]	mol32496	CCC=CCc1nccn1C(C(=O)O)C(C)(C)S
7.1999998	OCHEM	0	-1	CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1nccn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nccn1[C@@H](C(O)=[OH+])C(C)(C)[S-],CCC=CCc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nccn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1nccn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)[S-]	mol32496	CCC=CCc1nccn1C(C(=O)O)C(C)(C)S
4.4000001	OCHEM	0	-1	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)NC2=O	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)[N-]C2=O,C[C@]12CC(=O)[N-][C@@]1(CCC(=O)O)C(=O)NC2=O,C[C@]12CC(=O)N[C@@]1(CCC(=O)[O-])C(=O)NC2=O	mol32497	CC12CC(=O)NC1(CCC(=O)O)C(=O)NC2=O
2.97	OCHEM	1	0	NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(O)=[OH+],NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)O,NC(=[OH+])C[C@H](NC(=[OH+])[C@H](N)C[S-])C(=O)O,NC(=[OH+])C[C@H](NC(=O)[C@H](N)CS)C(=O)O,NC(=[OH+])C[C@H](NC(=O)[C@H]([NH3+])C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@H]([NH3+])C[S-])C(O)=[OH+],NC(=O)C[C@H](NC(=[OH+])[C@H](N)C[S-])C(O)=[OH+],NC(=O)C[C@H](NC(=[OH+])[C@H](N)CS)C(=O)O,NC(=[OH+])C[C@H](NC(=O)[C@H](N)C[S-])C(O)=[OH+],NC(=O)C[C@H](NC(=[OH+])[C@H]([NH3+])C[S-])C(=O)O	NC(=[OH+])C[C@H](NC(=O)[C@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=[OH+])[C@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@H](N)C[S-])C(O)=[OH+],NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@H]([NH3+])C[S-])C(=O)O	mol32498	NC(=O)CC(NC(=O)C(N)CS)C(=O)O
7.0500002	OCHEM	0	-1	NC(=[OH+])C[C@H](NC(=O)[C@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=[OH+])[C@H](N)C[S-])C(=O)O,NC(=O)C[C@H](NC(=O)[C@H](N)C[S-])C(O)=[OH+],NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@H]([NH3+])C[S-])C(=O)O	NC(=O)C[C@H](NC(=O)[C@H](N)C[S-])C(=O)O,NC(=O)C[C@H]([N-]C(=O)[C@H](N)CS)C(=O)O,NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)[O-],NC(=O)C[C@H](NC(=O)[C@H]([NH3+])C[S-])C(=O)[O-],[NH-]C(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)O	mol32498	NC(=O)CC(NC(=O)C(N)CS)C(=O)O
2.26	OCHEM	1	0	O=c1[nH+]c(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O,O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1[OH2+],O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H]([OH2+])[C@H]1O,O=c1nc([NH2+]O)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2ccc(NO)nc2=[OH+])[C@H](O)[C@H]1O,O=c1nc(NO)ccn1[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H]1O	O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O,O=c1[nH+]c(N[O-])ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	mol32499	O=c1nc(NO)ccn1C1OC(CO)C(O)C1O
4.1300001	OCHEM	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@H](O)CO)C(O)=C1[O-]	mol31187	O=C1OC(C(O)CO)C(O)=C1O
12.2	OCHEM	-2	-3	O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1O	O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1[O-]	mol31187	O=C1OC(C(O)CO)C(O)=C1O
4.3000002	OCHEM	0	-1	O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H]([O-])[C@@H](O)[C@H](O)CO)C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@@H]([O-])[C@H](O)CO)C(O)=C1O	mol32500	O=C1OC(C(O)C(O)C(O)CO)C(O)=C1O
2.25	OCHEM	0	-1	Cc1cc(N=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O,Cc1cc(N=[NH+]c2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc([NH+]=Nc2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(N=[NH+]c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(N=[NH+]c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc([NH+]=[NH+]c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc([NH+]=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc(N=Nc2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(N=Nc2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc([NH+]=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O	Cc1cc(N=Nc2ccc(S([NH3+])(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(N=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1[O-],Cc1cc([NH+]=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(N=Nc2ccc(S([NH-])(=O)=O)cc2)cc(C(=O)O)c1O,Cc1cc(N=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1O,Cc1cc(N=[NH+]c2ccc(S(N)(=O)=O)cc2)cc(C(=O)[O-])c1[O-]	mol32501	Cc1cc(N=Nc2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)c1O
5.0300002	OCHEM	0	-1	O=CC(O)=CO	O=CC(O)=C[O-],O=CC([O-])=CO	mol32502	O=CC(O)=CO
4.92999982833862	QSARToolbox	0	-1	O=CC(O)=CO	O=CC(O)=C[O-],O=CC([O-])=CO	mol32502	O=CC(O)=CO
5.3200002	OCHEM	-1	-2	[O-]C(O)=C1SCc2ccccc21	[O-]C([O-])=C1SCc2ccccc21	mol12726	OC(O)=C1SCc2ccccc21
4.1900001	OCHEM	1	0	O=C(Cc1cc[nH+]cc1)c1ccccc1	O=C(Cc1ccncc1)c1ccccc1	mol6538	O=C(Cc1ccncc1)c1ccccc1
7.0500002	OCHEM	1	0	O=C(Cc1cc[nH+]cc1)c1ccccc1	O=C(Cc1ccncc1)c1ccccc1	mol6538	O=C(Cc1ccncc1)c1ccccc1
6.6300001	OCHEM	0	-1	[NH3+]S(=O)(=O)c1ccc(N=Cc2ccccc2[O-])cc1,NS(=O)(=O)c1ccc(N=Cc2ccccc2O)cc1,NS(=O)(=O)c1ccc([NH+]=Cc2ccccc2[O-])cc1	NS(=O)(=O)c1ccc(N=Cc2ccccc2[O-])cc1,[NH-]S(=O)(=O)c1ccc(N=Cc2ccccc2O)cc1	mol32503	NS(=O)(=O)c1ccc(N=Cc2ccccc2O)cc1
5.7199998	OCHEM	0	-1	O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1	O=c1[n-]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2[nH]1,O=c1[n-]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2[nH]1,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2[nH]1	mol32504	O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1
9.3999996	OCHEM	0	-1	Oc1ccc(-c2ccc(O)cc2)cc1	[O-]c1ccc(-c2ccc(O)cc2)cc1	mol13351	Oc1ccc(-c2ccc(O)cc2)cc1
9.55	AttenGpKa training set	0	-1	Oc1ccc(-c2ccc(O)cc2)cc1	[O-]c1ccc(-c2ccc(O)cc2)cc1	mol13351	Oc1ccc(-c2ccc(O)cc2)cc1
4.5599999	OCHEM	0	-1	Cc1ccc(C=CC(=O)O)cc1	Cc1ccc(C=CC(=O)[O-])cc1	mol32505	Cc1ccc(C=CC(=O)O)cc1
4.56	OCHEM	0	-1	Cc1ccc(C=CC(=O)O)cc1	Cc1ccc(C=CC(=O)[O-])cc1	mol32505	Cc1ccc(C=CC(=O)O)cc1
4.55999994277954	QSARToolbox	0	-1	Cc1ccc(C=CC(=O)O)cc1	Cc1ccc(C=CC(=O)[O-])cc1	mol32505	Cc1ccc(C=CC(=O)O)cc1
7.3200002	OCHEM	0	-1	CN(C)C(=O)C=C(O)c1ccncc1,CN(C)C(=O)C=C([O-])c1cc[nH+]cc1	CN(C)C(=O)C=C([O-])c1ccncc1	mol32506	CN(C)C(=O)C=C(O)c1ccncc1
7.32000017166138	QSARToolbox	0	-1	CN(C)C(=O)C=C(O)c1ccncc1,CN(C)C(=O)C=C([O-])c1cc[nH+]cc1	CN(C)C(=O)C=C([O-])c1ccncc1	mol32506	CN(C)C(=O)C=C(O)c1ccncc1
4.4000001	OCHEM	1	0	Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1[NH3+],Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1N	Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c([O-])nc1N,Cc1c[n+]([C@H]2C[C@H](O)[C@H](CO)O2)c(O)nc1[NH-],Cc1c[n+]([C@H]2C[C@H]([O-])[C@H](CO)O2)c(O)nc1N,Cc1c[n+]([C@H]2C[C@H](O)[C@H](C[O-])O2)c(O)nc1N,Cc1c[n+]([C-]2C[C@H](O)[C@H](CO)O2)c(O)nc1N	mol32507	Cc1c[n+](C2CC(O)C(CO)O2)c(O)nc1N
2.27	OCHEM	1	0	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)O)[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@@H]2[C@@H](C(O)=[OH+])NC[C@H]21,CC1(C)OC(=[OH+])C[C@@H]2[C@@H](C(=O)O)NC[C@H]21	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@H]21	mol32508	CC1(C)OC(=O)CC2C(C(=O)O)NCC21
9.0	OCHEM	0	-1	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])[NH2+]C[C@H]21,CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)O)NC[C@H]21	CC1(C)OC(=O)C[C@@H]2[C@@H](C(=O)[O-])NC[C@H]21	mol32508	CC1(C)OC(=O)CC2C(C(=O)O)NCC21
3.1600001	OCHEM	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1,O=C(O)[C@@H]1CCCN1C(=[OH+])[C@H]1CCCN1,O=C([C@H]1CCCN1)N1CCC[C@H]1C(O)=[OH+]	O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1,O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1	mol32509	O=C(O)C1CCCN1C(=O)C1CCCN1
9.2700005	OCHEM	0	-1	O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1,O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1	O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCCN1	mol32509	O=C(O)C1CCCN1C(=O)C1CCCN1
2.5	OCHEM	2	1	N[C@@H](CCCCN1C(=O)C[C@@H]([NH3+])C1=[OH+])C(=O)O,N[C@@H]1CC(=[OH+])N(CCCC[C@H](N)C(O)=[OH+])C1=O,N[C@@H]1CC(=O)N(CCCC[C@H](N)C(O)=[OH+])C1=[OH+],N[C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=[OH+],N[C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(O)=[OH+])C1=O,N[C@@H]1CC(=[OH+])N(CCCC[C@H](N)C(=O)O)C1=[OH+],N[C@@H](CCCCN1C(=O)[C@H]([NH3+])CC1=[OH+])C(=O)O,N[C@@H](CCCCN1C(=O)C[C@@H]([NH3+])C1=O)C(O)=[OH+],[NH3+][C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=O,N[C@@H]1CC(=[OH+])N(CCCC[C@H]([NH3+])C(=O)O)C1=O	N[C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)O)C1=O,N[C@@H]1CC(=O)N(CCCC[C@H](N)C(O)=[OH+])C1=O,[NH3+][C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H]1CC(=O)N(CCCC[C@H](N)C(=O)O)C1=[OH+],N[C@@H]1CC(=[OH+])N(CCCC[C@H](N)C(=O)O)C1=O,N[C@@H](CCCCN1C(=O)C[C@@H]([NH3+])C1=O)C(=O)O	mol32510	NC(CCCCN1C(=O)CC(N)C1=O)C(=O)O
9.5	OCHEM	0	-1	N[C@@H]1CC(=O)N(CCCC[C@H]([NH3+])C(=O)[O-])C1=O,N[C@@H](CCCCN1C(=O)C[C@@H]([NH3+])C1=O)C(=O)[O-],N[C@@H]1CC(=O)N(CCCC[C@H](N)C(=O)O)C1=O	N[C@@H]1CC(=O)N(CCCC[C@H](N)C(=O)[O-])C1=O	mol32510	NC(CCCCN1C(=O)CC(N)C1=O)C(=O)O
4.4099998	OCHEM	0	-1	O=C(O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1	O=C([O-])[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1	mol32511	O=C(O)C1CC1c1cccc([N+](=O)[O-])c1
3.4400001	OCHEM	0	-1	Cc1ccc(C(=O)C=CC(=O)O)cc1	Cc1ccc(C(=O)C=CC(=O)[O-])cc1	mol32512	Cc1ccc(C(=O)C=CC(=O)O)cc1
3.44000005722046	QSARToolbox	0	-1	Cc1ccc(C(=O)C=CC(=O)O)cc1	Cc1ccc(C(=O)C=CC(=O)[O-])cc1	mol32512	Cc1ccc(C(=O)C=CC(=O)O)cc1
4.5149999	OCHEM	0	-1	CCOc1ccccc1C=CC(=O)O	CCOc1ccccc1C=CC(=O)[O-]	mol32513	CCOc1ccccc1C=CC(=O)O
8.2799997	OCHEM	1	0	C[NH+](C)Cc1cccc(NC(=O)C=NO)c1,CN(C)Cc1cccc(NC(=O)C=[NH+]O)c1,CN(C)Cc1cccc(NC(=[OH+])C=NO)c1	CN(C)Cc1cccc(NC(=O)C=NO)c1,C[NH+](C)Cc1cccc(NC(=O)C=N[O-])c1	mol32514	CN(C)Cc1cccc(NC(=O)C=NO)c1
9.1199999	OCHEM	0	-1	CN(C)Cc1cccc(NC(=O)C=NO)c1,C[NH+](C)Cc1cccc(NC(=O)C=N[O-])c1	CN(C)Cc1cccc(NC(=O)C=N[O-])c1,CN(C)Cc1cccc([N-]C(=O)C=NO)c1	mol32514	CN(C)Cc1cccc(NC(=O)C=NO)c1
8.27999973297119	QSARToolbox	1	0	C[NH+](C)Cc1cccc(NC(=O)C=NO)c1,CN(C)Cc1cccc(NC(=O)C=[NH+]O)c1,CN(C)Cc1cccc(NC(=[OH+])C=NO)c1	CN(C)Cc1cccc(NC(=O)C=NO)c1,C[NH+](C)Cc1cccc(NC(=O)C=N[O-])c1	mol32514	CN(C)Cc1cccc(NC(=O)C=NO)c1
4.04	OCHEM	1	0	CNc1nc(O)[n+]([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C,C[NH2+]c1nc([O-])[n+]([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C	CNc1nc(O)[n+]([C-]2C[C@H](O)[C@@H](CO)O2)cc1C,CNc1nc([O-])[n+]([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C,CNc1nc(O)[n+]([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1C,C[N-]c1nc(O)[n+]([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C,CNc1nc(O)[n+]([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1C	mol32515	CNc1nc(O)[n+](C2CC(O)C(CO)O2)cc1C
2.395	OCHEM	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)[O-],CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([O-])[C@@H]2C(=O)O	mol32516	CC1(C)C2CCC1(C)C(O)C2C(=O)O
7.73	OCHEM	0	-1	Oc1ccc(N=Nc2ccncc2)cc1,[O-]c1ccc(N=Nc2cc[nH+]cc2)cc1,[O-]c1ccc(N=[NH+]c2ccncc2)cc1,[O-]c1ccc([NH+]=Nc2ccncc2)cc1	[O-]c1ccc(N=Nc2ccncc2)cc1	mol32517	Oc1ccc(N=Nc2ccncc2)cc1
4.6500001	OCHEM	1	0	Oc1ccc(N=Nc2cc[nH+]cc2)cc1,Oc1ccc(N=[NH+]c2ccncc2)cc1,Oc1ccc([NH+]=Nc2ccncc2)cc1,[O-]c1ccc(N=[NH+]c2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=Nc2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=[NH+]c2ccncc2)cc1	Oc1ccc(N=Nc2ccncc2)cc1,[O-]c1ccc(N=Nc2cc[nH+]cc2)cc1,[O-]c1ccc(N=[NH+]c2ccncc2)cc1,[O-]c1ccc([NH+]=Nc2ccncc2)cc1	mol32517	Oc1ccc(N=Nc2ccncc2)cc1
4.65000009536743	QSARToolbox	1	0	Oc1ccc(N=Nc2cc[nH+]cc2)cc1,Oc1ccc(N=[NH+]c2ccncc2)cc1,Oc1ccc([NH+]=Nc2ccncc2)cc1,[O-]c1ccc(N=[NH+]c2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=Nc2cc[nH+]cc2)cc1,[O-]c1ccc([NH+]=[NH+]c2ccncc2)cc1	Oc1ccc(N=Nc2ccncc2)cc1,[O-]c1ccc(N=Nc2cc[nH+]cc2)cc1,[O-]c1ccc(N=[NH+]c2ccncc2)cc1,[O-]c1ccc([NH+]=Nc2ccncc2)cc1	mol32517	Oc1ccc(N=Nc2ccncc2)cc1
3.28	OCHEM	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@H]1[O-],O=C([O-])[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@H]([O-])[C@@H](O)[C@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc(I)cc2)[C@H](O)[C@@H]([O-])[C@H]1O	mol32518	O=C(O)C1OC(Oc2ccc(I)cc2)C(O)C(O)C1O
10.71	OCHEM	-1	-2	CC(C)(C=CC(=O)[O-])c1ccccc1O,CC(C)(C=CC(=O)O)c1ccccc1[O-]	CC(C)(C=CC(=O)[O-])c1ccccc1[O-]	mol32519	CC(C)(C=CC(=O)O)c1ccccc1O
2.0	OCHEM	1	0	C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(O)=[OH+])N2C1,C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)O)[NH+]2C1	C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)O)N2C1	mol32520	CC1CCC2C(C)CCC(C(=O)O)N2C1
10.8	OCHEM	0	-1	C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)[O-])[NH+]2C1,C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)O)N2C1	C[C@H]1CC[C@@H]2[C@@H](C)CC[C@H](C(=O)[O-])N2C1	mol32520	CC1CCC2C(C)CCC(C(=O)O)N2C1
9.1899996	OCHEM	0	-1	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1	[O-]c1ccccc1C=Nc1ncc2nc[nH]c2n1,Oc1ccccc1C=Nc1ncc2nc[n-]c2n1	mol32521	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1
3.3800001	OCHEM	1	0	[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,Oc1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]c[nH+]c2c[nH+]1,Oc1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1[nH+]cc2nc[nH]c2[nH+]1	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1	mol32521	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1
3.38000011444092	QSARToolbox	1	0	[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=[NH+]c1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,Oc1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,Oc1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]c[nH+]c2c[nH+]1,Oc1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1nc2[nH]cnc2c[nH+]1,[O-]c1ccccc1C=Nc1[nH+]cc2nc[nH]c2[nH+]1	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1,[O-]c1ccccc1C=[NH+]c1ncc2nc[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2[nH+]c[nH]c2n1,[O-]c1ccccc1C=Nc1ncc2nc[nH]c2[nH+]1,[O-]c1ccccc1C=Nc1nc2[nH]cnc2c[nH+]1	mol32521	Oc1ccccc1C=Nc1ncc2nc[nH]c2n1
3.22	OCHEM	0	-1	N#Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1,[NH+]#Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1	N#Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H]([O-])[C@@H](O)[C@@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H]([O-])[C@@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2[O-])cc1,N#Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1	mol32522	N#Cc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1
3.5999999	OCHEM	0	-1	O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@@H]1O,O=C(O)c1ccccc1O[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1[O-],O=C([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@@H]1O	mol32523	O=C(O)c1ccccc1OC1OC(CO)C(O)C(O)C1O
8.9899998	OCHEM	1	0	CN(C)CCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCNC(=O)C=NO	CN(C)CCCCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCCCNC(=O)C=N[O-]	mol32524	CN(C)CCCCCCCCCNC(=O)C=NO
10.52	OCHEM	0	-1	CN(C)CCCCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCCCNC(=O)C=N[O-]	CN(C)CCCCCCCCC[N-]C(=O)C=NO,CN(C)CCCCCCCCCNC(=O)C=N[O-]	mol32524	CN(C)CCCCCCCCCNC(=O)C=NO
8.98999977111816	QSARToolbox	1	0	CN(C)CCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCNC(=O)C=NO	CN(C)CCCCCCCCCNC(=O)C=NO,C[NH+](C)CCCCCCCCCNC(=O)C=N[O-]	mol32524	CN(C)CCCCCCCCCNC(=O)C=NO
3.4200001	OCHEM	0	-1	CC(C)(C)c1ccc(C(=O)C=CC(=O)O)cc1	CC(C)(C)c1ccc(C(=O)C=CC(=O)[O-])cc1	mol32525	CC(C)(C)c1ccc(C(=O)C=CC(=O)O)cc1
3.0999999	OCHEM	0	-1	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol32526	CC1(C)SC2C(C(=O)O)N=C(CCCC(N)C(=O)O)N2C1C(=O)O
10.3	OCHEM	-2	-3	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)[O-])N2[C@@H]1C(=O)[O-]	mol32526	CC1(C)SC2C(C(=O)O)N=C(CCCC(N)C(=O)O)N2C1C(=O)O
9.0200005	OCHEM	1	0	CN(C)CCCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCCNC(=O)C=NO	C[NH+](C)CCCCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCCCNC(=O)C=NO	mol32527	CN(C)CCCCCCCCCCNC(=O)C=NO
10.57	OCHEM	0	-1	C[NH+](C)CCCCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCCCNC(=O)C=NO	CN(C)CCCCCCCCCC[N-]C(=O)C=NO,CN(C)CCCCCCCCCCNC(=O)C=N[O-]	mol32527	CN(C)CCCCCCCCCCNC(=O)C=NO
9.02000045776367	QSARToolbox	1	0	CN(C)CCCCCCCCCCNC(=[OH+])C=NO,CN(C)CCCCCCCCCCNC(=O)C=[NH+]O,C[NH+](C)CCCCCCCCCCNC(=O)C=NO	C[NH+](C)CCCCCCCCCCNC(=O)C=N[O-],CN(C)CCCCCCCCCCNC(=O)C=NO	mol32527	CN(C)CCCCCCCCCCNC(=O)C=NO
7.3299999	OCHEM	0	-1	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1	N#CC(C#N)=N[N-]c1ccc(N=Nc2ccccc2)cc1	mol32528	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1
-0.87	OCHEM	2	1	N#CC(C#N)=[NH+]Nc1ccc(N=[NH+]c2ccccc2)cc1,N#CC(C#[NH+])=NNc1ccc(N=[NH+]c2ccccc2)cc1,N#CC(C#N)=[NH+]Nc1ccc([NH+]=Nc2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc([NH+]=Nc2ccccc2)cc1,N#CC(C#[NH+])=N[NH2+]c1ccc(N=Nc2ccccc2)cc1,[NH+]#CC(C#[NH+])=NNc1ccc(N=Nc2ccccc2)cc1,N#CC(C#[NH+])=[NH+]Nc1ccc(N=Nc2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(N=[NH+]c2ccccc2)cc1,N#CC(C#N)=NNc1ccc([NH+]=[NH+]c2ccccc2)cc1,N#CC(C#N)=[NH+][NH2+]c1ccc(N=Nc2ccccc2)cc1,N#CC(C#[NH+])=NNc1ccc([NH+]=Nc2ccccc2)cc1	N#CC(C#N)=[NH+]Nc1ccc(N=Nc2ccccc2)cc1,N#CC(C#N)=N[NH2+]c1ccc(N=Nc2ccccc2)cc1,N#CC(C#[NH+])=NNc1ccc(N=Nc2ccccc2)cc1,N#CC(C#N)=NNc1ccc(N=[NH+]c2ccccc2)cc1	mol32528	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1
7.32999992370606	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1	N#CC(C#N)=N[N-]c1ccc(N=Nc2ccccc2)cc1	mol32528	N#CC(C#N)=NNc1ccc(N=Nc2ccccc2)cc1
3.0	OCHEM	1	0	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H]([OH2+])[C@H](O)[C@@H]1O,OC(=[OH+])[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H]([OH2+])[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1[OH2+],O=C(O)[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@H](O)[C@@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@H](O)[C@@H]1O	mol32529	O=C(O)C1OC(Oc2ccc3cccnc3c2)C(O)C(O)C1O
5.3200002	OCHEM	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@H](O)[C@@H]1O	O=C(O)[C-]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H]([O-])[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1[O-],O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H]([O-])[C@@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@H](O)[C@H](O)[C@@H]1O	mol32529	O=C(O)C1OC(Oc2ccc3cccnc3c2)C(O)C(O)C1O
3.425	OCHEM	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc(O)c3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@@H]1O	O=C([O-])[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H]([O-])[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@@H]1[O-],O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc([O-])c3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H]([O-])[C@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc3nccc(O)c3c2)[C@@H](O)[C@H](O)[C@@H]1O	mol32530	O=C(O)C1OC(Oc2ccc3nccc(O)c3c2)C(O)C(O)C1O
6.1199999	OCHEM	1	0	O=C(O)c1ccccc1[NH+]=CC=Cc1ccccc1,OC(=[OH+])c1ccccc1N=CC=Cc1ccccc1	O=C([O-])c1ccccc1[NH+]=CC=Cc1ccccc1,O=C(O)c1ccccc1N=CC=Cc1ccccc1	mol32531	O=C(O)c1ccccc1N=CC=Cc1ccccc1
4.4899998	OCHEM	0	-1	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)C[C@H]1C)C2=O	COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)CC(=O)[CH-][C@H]1C)C2=O,COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)[CH-]C(=O)C[C@H]1C)C2=O	mol32532	COc1cc(OC)c2c(c1Cl)OC1(C(=O)CC(=O)CC1C)C2=O
2.6199999	OCHEM	0	-1	CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](NC(=O)[CH-]c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H]([N-]C(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	mol32533	CC1(C)SC2C(NC(=O)Cc3ccc(O)cc3)C(=O)N2C1C(=O)O
11.2	OCHEM	0	-1	C=CC(C)=C[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1	C=CC(C)=C[C@@H](C)C(=O)C[C@H]([O-])CC1CC(=O)NC(=O)C1,C=CC(C)=C[C@@H](C)C(=O)[CH-][C@H](O)CC1CC(=O)NC(=O)C1,C=CC(C)=C[C@@H](C)C(=O)C[C@H](O)CC1CC(=O)[N-]C(=O)C1,C=CC(C)=C[C-](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1	mol32534	C=CC(C)=CC(C)C(=O)CC(O)CC1CC(=O)NC(=O)C1
9.0600004	OCHEM	0	-1	C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O	CN1CC[C@@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]([O-])C=C[C@H]3[C@@H]1[C@@H]5O,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5[O-]	mol32535	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5O
7.1300001	OCHEM	1	0	C[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5[OH2+],CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]([OH2+])C=C[C@H]3[C@@H]1[C@@H]5O	C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O,CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1[C@@H]5O	mol32535	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5O
3.9000001	OCHEM	2	1	C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc([NH3+])nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)[nH+]c3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1[NH+](C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H]([OH2+])[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3[OH2+])O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H]([OH2+])[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1[NH+](C)C	C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc([NH3+])nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C,C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1[NH+](C)C	mol32536	CC1OC([n+]2ccc(N)nc2O)CCC1OC1OC(C)C(N(C)C)C(O)C1O
10.6	OCHEM	0	-1	C1=CC2=CN3C=Cc4c([nH]c5ccccc45)C3=C[C@@H]2C=C1	C1=CC2=CN3C=Cc4c([n-]c5ccccc45)C3=C[C@@H]2C=C1	mol32537	C1=CC2=CN3C=Cc4c([nH]c5ccccc45)C3=CC2C=C1
10.3	OCHEM	0	-1	Cc1cc([O-])ccc1[NH+]=Nc1ccc2c(c1)Cc1ccccc1-2,Cc1cc(O)ccc1N=Nc1ccc2c(c1)Cc1ccccc1-2,Cc1cc([O-])ccc1N=[NH+]c1ccc2c(c1)Cc1ccccc1-2	Cc1cc(O)ccc1N=Nc1ccc2c(c1)[cH-]c1ccccc12,Cc1cc([O-])ccc1N=Nc1ccc2c(c1)Cc1ccccc1-2	mol32538	Cc1cc(O)ccc1N=Nc1ccc2c(c1)Cc1ccccc1-2
5.0100002	OCHEM	0	-1	C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@@H]1C[C@H]1C(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C,C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H](O)C[C@@H]4C[C@H]([O-])CC[C@@]4(C)[C@H]3CC[C@]12C,C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@@H]([O-])C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	mol32539	CC(C1CC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
4.3000002	OCHEM	1	0	CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)O)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@]3(O2)O[C@@]1(C)C=C3C	CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)O)[C@@H]2[O-])[C@@]2(C)C[C@H](C)[C@@]3(O2)O[C@@]1(C)C=C3C,CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@]3(O2)O[C@@]1(C)C=C3C,CC[C@@H]1OC(=O)[C@H](C)[C@H]([O-])[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)O)[C@@H]2O)[C@@]2(C)C[C@H](C)[C@@]3(O2)O[C@@]1(C)C=C3C	mol32540	CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC([N+](C)(C)O)C2O)C2(C)CC(C)C3(OC1(C)C=C3C)O2
9.1199999	OCHEM	0	-1	CCCCN(C(=O)c1ccc([O-])cc1)c1ccc([NH+]=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc(O)cc1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1,CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(N=[NH+]c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	CCCCN(C(=O)c1ccc([O-])cc1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1	mol32542	CCCCN(C(=O)c1ccc(O)cc1)c1ccc(N=Nc2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
7.9000001	OCHEM	0	-1	O=C(C=NO)CCl	O=C(C=NO)[CH-]Cl,O=C(C=N[O-])CCl	mol32543	O=C(C=NO)CCl
7.90000009536743	QSARToolbox	0	-1	O=C(C=NO)CCl	O=C(C=NO)[CH-]Cl,O=C(C=N[O-])CCl	mol32543	O=C(C=NO)CCl
5.0300002	OCHEM	0	-1	C[C@@H]1C[C@@H]1C(=O)O	C[C@@H]1C[C@@H]1C(=O)[O-]	mol32546	CC1CC1C(=O)O
1.3	OCHEM	2	1	NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(O)=[OH+],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(O)=[OH+],NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O,NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(O)=[OH+],NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)O	mol32547	NC1=NC2CC(N1)NC2C(=O)O
12.6	OCHEM	-1	-2	[NH-]C1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O,NC1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)O,NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-]	[NH-]C1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)[O-],[NH-]C1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)O	mol32547	NC1=NC2CC(N1)NC2C(=O)O
4.71	OCHEM	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.725	OCHEM	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.71000003814697	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.69999980926514	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.63000011444092	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
4.75	QSARToolbox	0	-1	CCCC=CC(=O)O	CCCC=CC(=O)[O-]	mol32548	CCCC=CC(=O)O
8.1700001	OCHEM	1	0	C[NH+](C)CCNC(=O)C=NO,CN(C)CCNC(=[OH+])C=NO,CN(C)CCNC(=O)C=[NH+]O	C[NH+](C)CCNC(=O)C=N[O-],CN(C)CCNC(=O)C=NO	mol32549	CN(C)CCNC(=O)C=NO
9.4300003	OCHEM	0	-1	C[NH+](C)CCNC(=O)C=N[O-],CN(C)CCNC(=O)C=NO	CN(C)CC[N-]C(=O)C=NO,CN(C)CCNC(=O)C=N[O-]	mol32549	CN(C)CCNC(=O)C=NO
8.17000007629395	QSARToolbox	1	0	C[NH+](C)CCNC(=O)C=NO,CN(C)CCNC(=[OH+])C=NO,CN(C)CCNC(=O)C=[NH+]O	C[NH+](C)CCNC(=O)C=N[O-],CN(C)CCNC(=O)C=NO	mol32549	CN(C)CCNC(=O)C=NO
8.1499996	OCHEM	0	-1	O=C1C[C@@H]2C(=O)NC(=O)[C@@H]2N1	O=C1C[C@@H]2C(=O)[N-]C(=O)[C@@H]2N1,O=C1C[C@@H]2C(=O)NC(=O)[C@@H]2[N-]1	mol32550	O=C1CC2C(=O)NC(=O)C2N1
8.7799997	OCHEM	0	-1	ON=C1CCCc2nonc21,[O-]N=C1CCCc2no[nH+]c21,[O-]N=C1CCCc2[nH+]onc21	[O-]N=C1CCCc2nonc21	mol32551	ON=C1CCCc2nonc21
3.9775	OCHEM	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol32552	O=C(O)C1CCC(C(=O)O)[Se]1
4.34999990463257	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])[Se]1	mol32552	O=C(O)C1CCC(C(=O)O)[Se]1
4.7600002	OCHEM	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
4.68	OCHEM	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
4.67999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](O)CC1	O=C([O-])[C@H]1CC[C@H](O)CC1,O=C(O)[C@H]1CC[C@H]([O-])CC1	mol32553	O=C(O)C1CCC(O)CC1
11.6	OCHEM	0	-1	CCCCCCC=NO	CCCCCCC=N[O-]	mol32554	CCCCCCC=NO
11.6000003814697	QSARToolbox	0	-1	CCCCCCC=NO	CCCCCCC=N[O-]	mol32554	CCCCCCC=NO
10.03	OCHEM	0	-1	O=[N+]([O-])c1ccc(C=NO)cc1	O=[N+]([O-])c1ccc(C=N[O-])cc1	mol32555	O=[N+]([O-])c1ccc(C=NO)cc1
9.97000026702881	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=NO)cc1	O=[N+]([O-])c1ccc(C=N[O-])cc1	mol32555	O=[N+]([O-])c1ccc(C=NO)cc1
9.1000004	OCHEM	-1	-2	NC(=O)[N-]N=Cc1ncnc2nc[nH]c12,[NH-]C(=O)NN=Cc1ncnc2nc[nH]c12,NC(=O)NN=Cc1ncnc2nc[n-]c12	[NH-]C(=O)[N-]N=Cc1ncnc2nc[nH]c12,[NH-]C(=O)NN=Cc1ncnc2nc[n-]c12,NC(=O)[N-]N=Cc1ncnc2nc[n-]c12	mol32556	NC(=O)NN=Cc1ncnc2nc[nH]c12
2.0999999	OCHEM	2	1	NC(=[OH+])N[NH+]=Cc1ncnc2nc[nH]c12,NC(=[OH+])NN=Cc1nc[nH+]c2nc[nH]c12,NC(=O)N[NH+]=Cc1nc[nH+]c2nc[nH]c12,NC(=O)NN=Cc1[nH+]c[nH+]c2nc[nH]c12,NC(=O)N[NH+]=Cc1[nH+]cnc2nc[nH]c12,NC(=O)NN=Cc1nc[nH+]c2[nH+]c[nH]c12,NC(=[OH+])NN=Cc1[nH+]cnc2nc[nH]c12,NC(=O)NN=Cc1[nH+]cnc2[nH+]c[nH]c12,NC(=[OH+])NN=Cc1ncnc2[nH+]c[nH]c12,NC(=O)N[NH+]=Cc1ncnc2[nH+]c[nH]c12	NC(=O)NN=Cc1nc[nH+]c2nc[nH]c12,NC(=O)N[NH+]=Cc1ncnc2nc[nH]c12,NC(=[OH+])NN=Cc1ncnc2nc[nH]c12,NC(=O)NN=Cc1[nH+]cnc2nc[nH]c12,NC(=O)NN=Cc1ncnc2[nH+]c[nH]c12	mol32556	NC(=O)NN=Cc1ncnc2nc[nH]c12
10.5	OCHEM	0	-1	Cc1cccnc1C=NO,Cc1ccc[nH+]c1C=N[O-]	Cc1cccnc1C=N[O-]	mol32557	Cc1cccnc1C=NO
3.8599999	OCHEM	0	-1	[NH+]#C[C@H]1CCCC[C@H]1C(=O)[O-],N#C[C@H]1CCCC[C@H]1C(=O)O	N#C[C@H]1CCCC[C@H]1C(=O)[O-]	mol32558	N#CC1CCCCC1C(=O)O
3.86	OCHEM	0	-1	[NH+]#C[C@H]1CCCC[C@H]1C(=O)[O-],N#C[C@H]1CCCC[C@H]1C(=O)O	N#C[C@H]1CCCC[C@H]1C(=O)[O-]	mol32558	N#CC1CCCCC1C(=O)O
3.85999989509583	QSARToolbox	0	-1	[NH+]#C[C@H]1CCCC[C@H]1C(=O)[O-],N#C[C@H]1CCCC[C@H]1C(=O)O	N#C[C@H]1CCCC[C@H]1C(=O)[O-]	mol32558	N#CC1CCCCC1C(=O)O
6.0	OCHEM	0	-1	O=C1[C@H]2CCCC[C@@H]2C(=O)N1O	O=C1[C@H]2CCCC[C@@H]2C(=O)N1[O-]	mol32559	O=C1C2CCCCC2C(=O)N1O
3.5999999	OCHEM	0	-1	C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)O	C[C@H](NC(=O)[C@@H]1CCC(=O)[N-]1)C(=O)O,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H]1CCC(=O)N1)C(=O)O	mol32560	CC(NC(=O)C1CCC(=O)N1)C(=O)O
4.8400002	OCHEM	0	-1	O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P([O-])(O)c1cn2c([nH+]1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO	O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C[O-]	mol32561	O=P(O)(O)c1cn2c(n1)C(O)C(O)C(O)C2CO
7.6900001	OCHEM	-1	-2	O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C[O-]	O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H]([O-])[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@@H]2C[O-],O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C-]([O-])[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H]([O-])[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@@H]2C[O-],O=P([O-])(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H]([O-])[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@@H]2C[O-],O=P([O-])([O-])c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P([O-])(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H]([O-])[C@H](O)[C@@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@@H]2CO	mol32561	O=P(O)(O)c1cn2c(n1)C(O)C(O)C(O)C2CO
3.04	OCHEM	1	0	C[C@H](N)C(=[OH+])N1CCC[C@@H]1C(=O)O,C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)O,C[C@H](N)C(=O)N1CCC[C@@H]1C(O)=[OH+]	C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O,C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	mol32562	CC(N)C(=O)N1CCCC1C(=O)O
8.3800001	OCHEM	0	-1	C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)O,C[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)[O-]	mol32562	CC(N)C(=O)N1CCCC1C(=O)O
4.8899999	OCHEM	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
4.74	OCHEM	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
5.73999977111816	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
5.03999996185303	QSARToolbox	0	-1	C[C@@H]1CCCC[C@@H]1C(=O)O	C[C@@H]1CCCC[C@@H]1C(=O)[O-]	mol32563	CC1CCCCC1C(=O)O
8.6800003	OCHEM	1	0	CN(C)CCCN(C)C(=O)C=[NH+]O,CN(CCC[NH+](C)C)C(=O)C=NO,CN(C)CCCN(C)C(=[OH+])C=NO	CN(C)CCCN(C)C(=O)C=NO,CN(CCC[NH+](C)C)C(=O)C=N[O-]	mol32564	CN(C)CCCN(C)C(=O)C=NO
9.8299999	OCHEM	0	-1	CN(C)CCCN(C)C(=O)C=NO,CN(CCC[NH+](C)C)C(=O)C=N[O-]	CN(C)CCCN(C)C(=O)C=N[O-]	mol32564	CN(C)CCCN(C)C(=O)C=NO
8.68000030517578	QSARToolbox	1	0	CN(C)CCCN(C)C(=O)C=[NH+]O,CN(CCC[NH+](C)C)C(=O)C=NO,CN(C)CCCN(C)C(=[OH+])C=NO	CN(C)CCCN(C)C(=O)C=NO,CN(CCC[NH+](C)C)C(=O)C=N[O-]	mol32564	CN(C)CCCN(C)C(=O)C=NO
10.85	OCHEM	0	-1	ON=Cc1ccc2c(c1)OCO2	[O-]N=Cc1ccc2c(c1)OCO2	mol32565	ON=Cc1ccc2c(c1)OCO2
10.59	OCHEM	0	-1	COc1cccc(C=NO)c1	COc1cccc(C=N[O-])c1	mol32566	COc1cccc(C=NO)c1
10.54	OCHEM	0	-1	CN(C)C=[NH+]c1ccc([O-])cc1,CN(C)C=Nc1ccc(O)cc1	CN(C)C=Nc1ccc([O-])cc1	mol32567	CN(C)C=Nc1ccc(O)cc1
8.2799997	OCHEM	0	-1	CN(C)C=[NH+]c1ccc([O-])cc1,CN(C)C=Nc1ccc(O)cc1	CN(C)C=Nc1ccc([O-])cc1	mol32567	CN(C)C=Nc1ccc(O)cc1
8.8800001	OCHEM	1	0	CN(C)CCCCCNC(=O)C=[NH+]O,CN(C)CCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCNC(=O)C=NO	C[NH+](C)CCCCCNC(=O)C=N[O-],CN(C)CCCCCNC(=O)C=NO	mol32568	CN(C)CCCCCNC(=O)C=NO
10.29	OCHEM	0	-1	C[NH+](C)CCCCCNC(=O)C=N[O-],CN(C)CCCCCNC(=O)C=NO	CN(C)CCCCCNC(=O)C=N[O-],CN(C)CCCCC[N-]C(=O)C=NO	mol32568	CN(C)CCCCCNC(=O)C=NO
8.88000011444092	QSARToolbox	1	0	CN(C)CCCCCNC(=O)C=[NH+]O,CN(C)CCCCCNC(=[OH+])C=NO,C[NH+](C)CCCCCNC(=O)C=NO	C[NH+](C)CCCCCNC(=O)C=N[O-],CN(C)CCCCCNC(=O)C=NO	mol32568	CN(C)CCCCCNC(=O)C=NO
4.4000001	OCHEM	0	-1	O=C(O)C1=CC=CC=CC=C1	O=C([O-])C1=CC=CC=CC=C1	mol32569	O=C(O)C1=CC=CC=CC=C1
10.72	OCHEM	0	-1	ON=CC=Cc1ccccc1	[O-]N=CC=Cc1ccccc1	mol32570	ON=CC=Cc1ccccc1
2.1199999	OCHEM	1	0	CC(C)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(O)=[OH+],CC(C)[C@H]1C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)O,CC(C)[C@H]1CN[C@@H](C(O)=[OH+])[C@@H]1CC(=O)O	CC(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O,CC(C)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)[O-]	mol32571	CC(C)C1CNC(C(=O)O)C1CC(=O)O
10.62	OCHEM	-1	-2	CC(C)[C@H]1CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)O,CC(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-],CC(C)[C@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)[O-]	CC(C)[C@H]1CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	mol32571	CC(C)C1CNC(C(=O)O)C1CC(=O)O
3.8	OCHEM	0	-1	O=C(O)C=CC(=O)NOCc1ccccc1	O=C([O-])C=CC(=O)NOCc1ccccc1	mol11569	O=C(O)C=CC(=O)NOCc1ccccc1
4.46	OCHEM	0	-1	CC(C)(C=CC(=O)O)c1cc(Br)ccc1O	CC(C)(C=CC(=O)[O-])c1cc(Br)ccc1O,CC(C)(C=CC(=O)O)c1cc(Br)ccc1[O-]	mol32572	CC(C)(C=CC(=O)O)c1cc(Br)ccc1O
4.5599999	OCHEM	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
4.6	OCHEM	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
4.6100001335144	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
3.70000004768372	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
1.6599999666214	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1O	O=C([O-])C=Cc1ccccc1O,O=C(O)C=Cc1ccccc1[O-]	mol32573	O=C(O)C=Cc1ccccc1O
8.3100004	OCHEM	0	-1	O=C(NN=Cc1ccccc1[O-])c1cc[nH+]cc1,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1ccncc1	O=C([N-]N=Cc1ccccc1O)c1ccncc1,O=C(NN=Cc1ccccc1[O-])c1ccncc1	mol32574	O=C(NN=Cc1ccccc1O)c1ccncc1
3.3299999	OCHEM	1	0	O=C(NN=Cc1ccccc1O)c1cc[nH+]cc1,O=C(N[NH+]=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1cc[nH+]cc1,Oc1ccccc1C=NNC(=[OH+])c1ccncc1	O=C(NN=Cc1ccccc1[O-])c1cc[nH+]cc1,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1ccncc1	mol32574	O=C(NN=Cc1ccccc1O)c1ccncc1
1.38999998569489	QSARToolbox	1	0	O=C(NN=Cc1ccccc1O)c1cc[nH+]cc1,O=C(N[NH+]=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1cc[nH+]cc1,Oc1ccccc1C=NNC(=[OH+])c1ccncc1	O=C(NN=Cc1ccccc1[O-])c1cc[nH+]cc1,O=C(NN=Cc1ccccc1O)c1ccncc1,O=C(N[NH+]=Cc1ccccc1[O-])c1ccncc1	mol32574	O=C(NN=Cc1ccccc1O)c1ccncc1
9.0	OCHEM	0	-1	Nc1c2[n-]cnc2nc[n+]1O,Nc1c2[nH]cnc2nc[n+]1[O-]	Nc1c2[n-]cnc2nc[n+]1[O-]	mol4914	Nc1c2[nH]cnc2nc[n+]1[O-]
2.5999999	OCHEM	1	0	Nc1c2[nH]c[nH+]c2nc[n+]1[O-],[NH3+]c1c2[nH]cnc2nc[n+]1[O-],Nc1c2[nH]cnc2[nH+]c[n+]1[O-],Nc1c2[nH]cnc2nc[n+]1O	Nc1c2[n-]cnc2nc[n+]1O,Nc1c2[nH]cnc2nc[n+]1[O-]	mol4914	Nc1c2[nH]cnc2nc[n+]1[O-]
9.0	OCHEM	-1	-2	O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O,O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O,O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1O,O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1[O-]	O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1[O-],O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1[O-],O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1O,O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1[O-],O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1[O-],O=C(O)c1cc(O)nc(=O)n1[C@H]1O[C@H](C[O-])[C@H]([O-])[C@H]1O,O=C(O)c1cc([O-])nc(=O)n1[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,O=C([O-])c1cc([O-])nc(=O)n1[C@H]1O[C@H](CO)[C@H](O)[C@H]1O,O=C([O-])c1cc(O)nc(=O)n1[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1O	mol32576	O=C(O)c1cc(O)nc(=O)n1C1OC(CO)C(O)C1O
1.8	OCHEM	1	0	O[C@H]1[C@H]([OH2+])[C@H](n2cnc3cncnc32)OC[C@@H]1O,O[C@H]1[C@H](O)[C@@H](O)CO[C@H]1n1c[nH+]c2cncnc21,O[C@H]1[C@H](O)[C@@H]([OH2+])CO[C@H]1n1cnc2cncnc21,O[C@H]1[C@H](O)[C@@H](O)CO[C@H]1n1cnc2c[nH+]cnc21,O[C@H]1[C@H](O)[C@@H](O)CO[C@H]1n1cnc2cnc[nH+]c21,O[C@H]1[C@H]([OH2+])[C@@H](O)CO[C@H]1n1cnc2cncnc21	O[C@H]1[C@H](O)[C@@H](O)CO[C@H]1n1cnc2cncnc21	mol32577	OC1COC(n2cnc3cncnc32)C(O)C1O
7.6300001	OCHEM	0	-1	OC[C@H]1O[C@@H](n2cnc3c([S-])ncnc32)[C@@H](O)[C@@H]1[OH2+],O[C@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c([S-])ncnc21,OC[C@H]1O[C@@H](n2cnc3c([S-])ncnc32)[C@@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([S-])nc[nH+]c32)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c([S-])ncnc32)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c([S-])ncnc32)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(S)ncnc21,[O-]C[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@H](n2cnc3c(S)ncnc32)O[C@@H]1CO	mol32578	OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O
3.3900001	OCHEM	2	1	COc1ccc(N=[NH+]c2c([NH3+])n[nH]c2N)cc1,COc1ccc([NH+]=[NH+]c2c(N)n[nH]c2N)cc1,COc1ccc(N=Nc2c([NH3+])[nH][nH+]c2N)cc1,COc1ccc([NH+]=Nc2c(N)[nH][nH+]c2N)cc1,COc1ccc(N=Nc2c([NH3+])n[nH]c2[NH3+])cc1,COc1ccc(N=[NH+]c2c(N)n[nH]c2[NH3+])cc1,COc1ccc([NH+]=Nc2c(N)n[nH]c2[NH3+])cc1,COc1ccc(N=Nc2c(N)[nH][nH+]c2[NH3+])cc1,COc1ccc(N=[NH+]c2c(N)[nH][nH+]c2N)cc1,COc1ccc([NH+]=Nc2c([NH3+])n[nH]c2N)cc1	COc1ccc(N=Nc2c([NH3+])n[nH]c2N)cc1,COc1ccc(N=[NH+]c2c(N)n[nH]c2N)cc1,COc1ccc(N=Nc2c(N)n[nH]c2[NH3+])cc1,COc1ccc(N=Nc2c(N)[nH][nH+]c2N)cc1	mol32579	COc1ccc(N=Nc2c(N)n[nH]c2N)cc1
3.4000001	OCHEM	1	0	Nc1ncc2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1ncc2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(c[nH+]1)ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O,Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1	Nc1ncc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	mol32580	Nc1ncc2ncn(C3OC(CO)C(O)C3O)c2n1
3.9000001	OCHEM	1	0	Nc1[nH+]cnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12,[NH3+]c1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12,Nc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H]([OH2+])[C@@H]3O)c12,Nc1nc[nH+]c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12,Nc1ncnc2[nH+]cn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12,Nc1ncnc2ncn([C@@H]3O[C@@H](C[OH2+])[C@@H](O)[C@@H]3O)c12,Nc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3[OH2+])c12	Nc1ncnc2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c12	mol32581	Nc1ncnc2ncn(C3OC(CO)C(O)C3O)c12
8.3400002	OCHEM	0	-1	Nc1nc([S-])c2ncn([C@H]3O[C@H](C[OH2+])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[OH2+])c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H]([OH2+])[C@@H]3O)c2n1,[NH3+]c1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH+]1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2n1,[NH-]c1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	mol32582	Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
8.35000038146973	QSARToolbox	0	-1	Nc1nc([S-])c2ncn([C@H]3O[C@H](C[OH2+])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[OH2+])c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H]([OH2+])[C@@H]3O)c2n1,[NH3+]c1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH+]1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2n1,[NH-]c1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	mol32582	Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
8.32999992370606	QSARToolbox	0	-1	Nc1nc([S-])c2ncn([C@H]3O[C@H](C[OH2+])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[OH2+])c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H]([OH2+])[C@@H]3O)c2n1,[NH3+]c1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2[nH+]1,Nc1nc([S-])c2[nH+]cn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3[O-])c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H]([O-])[C@@H]3O)c2n1,[NH-]c1nc(S)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1,Nc1nc(S)c2ncn([C@H]3O[C@H](C[O-])[C@@H](O)[C@@H]3O)c2n1,Nc1nc([S-])c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	mol32582	Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
7.6799998	OCHEM	0	-1	Nc1nc([SeH])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2[nH+]1,Nc1nc([Se-])c2ncn([C@H]3O[C@H](CO)[C@H]([OH2+])[C@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3[OH2+])c2n1,[NH3+]c1nc([Se-])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1,Nc1nc([Se-])c2[nH+]cn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@H](C[OH2+])[C@H](O)[C@H]3O)c2n1	Nc1nc([SeH])c2ncn([C@H]3O[C@H](CO)[C@H]([O-])[C@H]3O)c2n1,Nc1nc([Se-])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1,Nc1nc([SeH])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3[O-])c2n1,Nc1nc([SeH])c2ncn([C@H]3O[C@H](C[O-])[C@H](O)[C@H]3O)c2n1,[NH-]c1nc([SeH])c2ncn([C@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	mol32583	Nc1nc([SeH])c2ncn(C3OC(CO)C(O)C3O)c2n1
9.21	OCHEM	1	0	Cc1ccc([NH+]=CN(C)C)cc1	Cc1ccc(N=CN(C)C)cc1	mol32584	Cc1ccc(N=CN(C)C)cc1
9.21000003814697	QSARToolbox	1	0	Cc1ccc([NH+]=CN(C)C)cc1	Cc1ccc(N=CN(C)C)cc1	mol32584	Cc1ccc(N=CN(C)C)cc1
8.2700005	OCHEM	1	0	Cc1ccccc1[NH+]=CN(C)C	Cc1ccccc1N=CN(C)C	mol32585	Cc1ccccc1N=CN(C)C
9.3500004	OCHEM	1	0	COc1ccc([NH+]=CN(C)C)cc1	COc1ccc(N=CN(C)C)cc1	mol32586	COc1ccc(N=CN(C)C)cc1
9.35000038146973	QSARToolbox	1	0	COc1ccc([NH+]=CN(C)C)cc1	COc1ccc(N=CN(C)C)cc1	mol32586	COc1ccc(N=CN(C)C)cc1
8.6000004	OCHEM	1	0	COc1cccc([NH+]=CN(C)C)c1	COc1cccc(N=CN(C)C)c1	mol32587	COc1cccc(N=CN(C)C)c1
8.60000038146973	QSARToolbox	1	0	COc1cccc([NH+]=CN(C)C)c1	COc1cccc(N=CN(C)C)c1	mol32587	COc1cccc(N=CN(C)C)c1
10.8	OCHEM	0	-1	Cc1ccc([S@](=O)(O)=NCCC(=N)N)cc1	Cc1ccc([S@](=O)(O)=NCCC(=N)[NH-])cc1,Cc1ccc([S@](=O)(O)=NCCC(=[N-])N)cc1	mol32588	Cc1ccc(S(=O)(O)=NCCC(=N)N)cc1
5.1500001	OCHEM	1	0	CCS[C@H]1[C@H]([OH2+])[C@H]2CC(=O)C[C@@H]1N2C,CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C,CCS[C@H]1[C@H](O)[C@H]2CC(=[OH+])C[C@@H]1N2C	CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol32589	CCSC1C(O)C2CC(=O)CC1N2C
11.325	OCHEM	1	0	OCCC[C@@H]1CC[C@H]2CCC[NH+]12,[OH2+]CCC[C@@H]1CC[C@H]2CCCN12	OCCC[C@@H]1CC[C@H]2CCCN12	mol32590	OCCCC1CCC2CCCN12
10.16	OCHEM	1	0	OC[C@H]1CCC[NH+]2CCCC[C@@H]12,[OH2+]C[C@H]1CCCN2CCCC[C@@H]12	OC[C@H]1CCCN2CCCC[C@@H]12	mol32591	OCC1CCCN2CCCCC12
10.575	OCHEM	1	0	CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH3+]	CC(C)[C@H]1CC[C@@H](C)C[C@H]1N	mol32592	CC1CCC(C(C)C)C(N)C1
10.555	OCHEM	1	0	CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH3+]	CC(C)[C@H]1CC[C@@H](C)C[C@H]1N	mol32592	CC1CCC(C(C)C)C(N)C1
3.3199999	OCHEM	2	1	CC(=O)c1ccc(N=Nc2c([NH3+])[nH][nH+]c2N)cc1,CC(=O)c1ccc(N=[NH+]c2c(N)[nH][nH+]c2N)cc1,CC(=[OH+])c1ccc(N=[NH+]c2c(N)n[nH]c2N)cc1,CC(=[OH+])c1ccc(N=Nc2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(N=[NH+]c2c(N)n[nH]c2[NH3+])cc1,CC(=[OH+])c1ccc([NH+]=Nc2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(N=Nc2c(N)[nH][nH+]c2[NH3+])cc1,CC(=O)c1ccc(N=Nc2c([NH3+])n[nH]c2[NH3+])cc1,CC(=O)c1ccc(N=[NH+]c2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc([NH+]=Nc2c(N)[nH][nH+]c2N)cc1,CC(=[OH+])c1ccc(N=Nc2c(N)[nH][nH+]c2N)cc1,CC(=[OH+])c1ccc(N=Nc2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc([NH+]=Nc2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc([NH+]=Nc2c([NH3+])n[nH]c2N)cc1,CC(=O)c1ccc([NH+]=[NH+]c2c(N)n[nH]c2N)cc1	CC(=O)c1ccc(N=Nc2c(N)[nH][nH+]c2N)cc1,CC(=[OH+])c1ccc(N=Nc2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(N=Nc2c(N)n[nH]c2[NH3+])cc1,CC(=O)c1ccc(N=[NH+]c2c(N)n[nH]c2N)cc1,CC(=O)c1ccc(N=Nc2c([NH3+])n[nH]c2N)cc1	mol32593	CC(=O)c1ccc(N=Nc2c(N)n[nH]c2N)cc1
1.9	OCHEM	1	0	Nc1cccc2c1nnn2[C@@H]1C[C@@H]([OH2+])[C@@H](CO)O1,[NH3+]c1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@@H](CO)O1,Nc1cccc2c1n[nH+]n2[C@@H]1C[C@@H](O)[C@@H](CO)O1,Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@@H](C[OH2+])O1,Nc1cccc2c1[nH+]nn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	Nc1cccc2c1nnn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	mol32594	Nc1cccc2c1nnn2C1CC(O)C(CO)O1
1.8	OCHEM	1	0	Nc1cccc2nnn([C@@H]3C[C@H]([OH2+])[C@H](CO)O3)c12,Nc1cccc2[nH+]nn([C@@H]3C[C@H](O)[C@H](CO)O3)c12,[NH3+]c1cccc2nnn([C@@H]3C[C@H](O)[C@H](CO)O3)c12,Nc1cccc2n[nH+]n([C@@H]3C[C@H](O)[C@H](CO)O3)c12,Nc1cccc2nnn([C@@H]3C[C@H](O)[C@H](C[OH2+])O3)c12	Nc1cccc2nnn([C@@H]3C[C@H](O)[C@H](CO)O3)c12	mol32595	Nc1cccc2nnn(C3CC(O)C(CO)O3)c12
3.0999999	OCHEM	1	0	CSc1nc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(N)[nH+]1,CSc1nc(N)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])n1,CSc1nc([NH3+])c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,CSc1nc(N)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]2O)n1,CSc1nc(N)c2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)n1,CSc1nc(N)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH+]1,CSc1nc(N)c2c(n1)[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CSc1nc(N)c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	mol32596	CSc1nc(N)c2c(ncn2C2OC(CO)C(O)C2O)n1
8.8699999	OCHEM	1	0	CCOc1cccc([NH+]=CN(C)C)c1	CCOc1cccc(N=CN(C)C)c1	mol32597	CCOc1cccc(N=CN(C)C)c1
8.86999988555908	QSARToolbox	1	0	CCOc1cccc([NH+]=CN(C)C)c1	CCOc1cccc(N=CN(C)C)c1	mol32597	CCOc1cccc(N=CN(C)C)c1
6.0999999	OCHEM	1	0	O[C@H]1[C@H](O)[C@H](C[OH2+])O[C@H](CN2CCOCC2)[C@H]1O,OC[C@@H]1O[C@H](C[NH+]2CCOCC2)[C@@H](O)[C@@H](O)[C@@H]1O,OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@@H]([OH2+])[C@@H]1O,OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@@H](O)[C@@H]1[OH2+],OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H]([OH2+])[C@@H](O)[C@@H]1O	OC[C@@H]1O[C@H](CN2CCOCC2)[C@@H](O)[C@@H](O)[C@@H]1O	mol32598	OCC1OC(CN2CCOCC2)C(O)C(O)C1O
10.65	OCHEM	1	0	C[C@H]1CCC[C@H](C)[NH+]1CC(C)(C)O,C[C@H]1CCC[C@H](C)N1CC(C)(C)[OH2+]	C[C@H]1CCC[C@H](C)N1CC(C)(C)O	mol32599	CC1CCCC(C)N1CC(C)(C)O
10.5	OCHEM	1	0	C[C@H]1CCC[C@H](C)[NH+]1CC(C)(C)O,C[C@H]1CCC[C@H](C)N1CC(C)(C)[OH2+]	C[C@H]1CCC[C@H](C)N1CC(C)(C)O	mol32599	CC1CCCC(C)N1CC(C)(C)O
3.1199999	OCHEM	1	0	O=[N+]([O-])c1ccc(C=[NH+]c2ncccn2)cc1,O=[N+]([O-])c1ccc(C=Nc2nccc[nH+]2)cc1	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1	mol32600	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1
3.11999988555908	QSARToolbox	1	0	O=[N+]([O-])c1ccc(C=[NH+]c2ncccn2)cc1,O=[N+]([O-])c1ccc(C=Nc2nccc[nH+]2)cc1	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1	mol32600	O=[N+]([O-])c1ccc(C=Nc2ncccn2)cc1
5.6950002	OCHEM	1	0	C(=Cc1cc[nH+]cc1)c1ccncc1	C(=Cc1ccncc1)c1ccncc1	mol32601	C(=Cc1ccncc1)c1ccncc1
4.5300002	OCHEM	1	0	COc1ccc(N=Nc2cc[nH+]cc2)cc1,COc1ccc(N=[NH+]c2ccncc2)cc1	COc1ccc(N=Nc2ccncc2)cc1	mol32602	COc1ccc(N=Nc2ccncc2)cc1
4.53000020980835	QSARToolbox	1	0	COc1ccc(N=Nc2cc[nH+]cc2)cc1,COc1ccc(N=[NH+]c2ccncc2)cc1	COc1ccc(N=Nc2ccncc2)cc1	mol32602	COc1ccc(N=Nc2ccncc2)cc1
4.0999999	OCHEM	1	0	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1[OH2+],OC[C@@H]1O[C@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@H](C[OH2+])O[C@@H]1n1cnc2c1ncn1ccnc21,OC[C@@H]1O[C@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,OC[C@@H]1O[C@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O	OC[C@@H]1O[C@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol32603	OCC1OC(n2cnc3c2ncn2ccnc32)C(O)C1O
8.3599997	OCHEM	1	0	[NH3+][C@H]1CCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCC[C@@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol32604	NC1CCCC1C(=O)Oc1ccc([N+](=O)[O-])cc1
4.0349998	OCHEM	1	0	O[C@@H]1[C@H]([OH2+])[C@H](O)CO[C@H]1n1cnc2ccccc21,O[C@@H]1[C@H](O)[C@H]([OH2+])CO[C@H]1n1cnc2ccccc21,O[C@H]1[C@@H]([OH2+])[C@H](n2cnc3ccccc32)OC[C@H]1O,O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1n1c[nH+]c2ccccc21	O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1n1cnc2ccccc21	mol32605	OC1COC(n2cnc3ccccc32)C(O)C1O
6.0500002	OCHEM	2	1	O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=[OH+])N[C@H]1Cc1cnc[nH]1,O=C1N[C@H](Cc2cnc[nH]2)C(=[OH+])N[C@H]1Cc1c[nH+]c[nH]1,[OH+]=C1N[C@H](Cc2cnc[nH]2)C(=[OH+])N[C@H]1Cc1cnc[nH]1,O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	O=C1N[C@H](Cc2cnc[nH]2)C(=[OH+])N[C@H]1Cc1cnc[nH]1,O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1c[nH+]c[nH]1	mol32606	O=C1NC(Cc2cnc[nH]2)C(=O)NC1Cc1cnc[nH]1
5.2800002	OCHEM	1	0	OC[C@@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)c1nc2ccccc2[nH]1,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])c1nc2ccccc2[nH]1,O[C@H]([C@H](O)[C@H](O)C[OH2+])[C@H](O)c1nc2ccccc2[nH]1,OC[C@@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1,OC[C@@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1[nH]c2ccccc2[nH+]1	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc2ccccc2[nH]1	mol32607	OCC(O)C(O)C(O)C(O)c1nc2ccccc2[nH]1
3.6500001	OCHEM	1	0	C[NH+](C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]([OH2+])[C@@H]1O,CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[OH2+],CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](C[OH2+])[C@H](O)[C@@H]1O,CN(C)c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	CN(C)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol32608	CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O
11.4	OCHEM	0	-1	Cc1ccc([S@@](=O)(O)=NCCC(=N)N(C)C)cc1	Cc1ccc([S@@](=O)(O)=NCCC(=[N-])N(C)C)cc1	mol32609	Cc1ccc(S(=O)(O)=NCCC(=N)N(C)C)cc1
9.5500002	OCHEM	1	0	C#C[C@@]1([OH2+])C[C@H](C)N[C@@H]2CCCC[C@H]21,C#C[C@@]1(O)C[C@H](C)[NH2+][C@@H]2CCCC[C@H]21	C#C[C@@]1(O)C[C@H](C)N[C@@H]2CCCC[C@H]21	mol32610	C#CC1(O)CC(C)NC2CCCCC21
9.7733335	OCHEM	1	0	C=C[C@@]1([OH2+])C[C@H](C)N[C@H]2CCCC[C@@H]21,C=C[C@@]1(O)C[C@H](C)[NH2+][C@H]2CCCC[C@@H]21	C=C[C@@]1(O)C[C@H](C)N[C@H]2CCCC[C@@H]21	mol32611	C=CC1(O)CC(C)NC2CCCCC21
10.023334	OCHEM	1	0	CC[C@]1([OH2+])C[C@@H](C)N[C@H]2CCCC[C@@H]21,CC[C@]1(O)C[C@@H](C)[NH2+][C@H]2CCCC[C@@H]21	CC[C@]1(O)C[C@@H](C)N[C@H]2CCCC[C@@H]21	mol32612	CCC1(O)CC(C)NC2CCCCC21
4.5500002	OCHEM	1	0	C(=[NH+]c1ccccc1)c1ccccc1	C(=Nc1ccccc1)c1ccccc1	mol32613	C(=Nc1ccccc1)c1ccccc1
4.55000019073486	QSARToolbox	1	0	C(=[NH+]c1ccccc1)c1ccccc1	C(=Nc1ccccc1)c1ccccc1	mol32613	C(=Nc1ccccc1)c1ccccc1
1.8200001	OCHEM	1	0	[OH+]=C(NN=Cc1ccccc1)c1ccncc1,O=C(N[NH+]=Cc1ccccc1)c1ccncc1,O=C(NN=Cc1ccccc1)c1cc[nH+]cc1	O=C(NN=Cc1ccccc1)c1ccncc1	mol32614	O=C(NN=Cc1ccccc1)c1ccncc1
3.8599999	OCHEM	1	0	COc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32615	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.85999989509583	QSARToolbox	1	0	COc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32615	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
6.0799999	OCHEM	1	0	O=C(C=C1C=CC=C[NH2+]1)c1ccccc1,[OH+]=C(C=C1C=CC=CN1)c1ccccc1	O=C(C=C1C=CC=CN1)c1ccccc1	mol32616	O=C(C=C1C=CC=CN1)c1ccccc1
4.6399999	OCHEM	1	0	S=C(N=[NH+]c1ccccc1)NNc1ccccc1,S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,[SH+]=C(N=Nc1ccccc1)NNc1ccccc1	S=C(N=Nc1ccccc1)NNc1ccccc1	mol32617	S=C(N=Nc1ccccc1)NNc1ccccc1
4.46000003814697	QSARToolbox	1	0	S=C(N=[NH+]c1ccccc1)NNc1ccccc1,S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,[SH+]=C(N=Nc1ccccc1)NNc1ccccc1	S=C(N=Nc1ccccc1)NNc1ccccc1	mol32617	S=C(N=Nc1ccccc1)NNc1ccccc1
4.82000017166138	QSARToolbox	1	0	S=C(N=[NH+]c1ccccc1)NNc1ccccc1,S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1,[SH+]=C(N=Nc1ccccc1)NNc1ccccc1	S=C(N=Nc1ccccc1)NNc1ccccc1	mol32617	S=C(N=Nc1ccccc1)NNc1ccccc1
2.8800001	OCHEM	1	0	Cc1cccc(N=[NH+]c2ccc(N)cc2)c1,Cc1cccc(N=Nc2ccc([NH3+])cc2)c1	Cc1cccc(N=Nc2ccc(N)cc2)c1	mol32618	Cc1cccc(N=Nc2ccc(N)cc2)c1
2.88	OCHEM	1	0	Cc1cccc(N=[NH+]c2ccc(N)cc2)c1,Cc1cccc(N=Nc2ccc([NH3+])cc2)c1	Cc1cccc(N=Nc2ccc(N)cc2)c1	mol32618	Cc1cccc(N=Nc2ccc(N)cc2)c1
2.88000011444092	QSARToolbox	1	0	Cc1cccc(N=[NH+]c2ccc(N)cc2)c1,Cc1cccc(N=Nc2ccc([NH3+])cc2)c1	Cc1cccc(N=Nc2ccc(N)cc2)c1	mol32618	Cc1cccc(N=Nc2ccc(N)cc2)c1
5.4899998	OCHEM	1	0	OC[C@H]1O[C@H](n2ccc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O,OC[C@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1[OH2+],OC[C@H]1O[C@H](n2ccc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O,OC[C@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H]([OH2+])[C@H]1O,O[C@@H]1[C@H](O)[C@@H](n2ccc3c2ncn2ccnc32)O[C@@H]1C[OH2+]	OC[C@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O	mol32619	OCC1OC(n2ccc3c2ncn2ccnc32)C(O)C1O
4.1700001	OCHEM	1	0	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@H]1[OH2+],Cc1ccc2c(c1)ncn2[C@@H]1OC[C@H]([OH2+])[C@H](O)[C@H]1O,Cc1ccc2c(c1)ncn2[C@@H]1OC[C@H](O)[C@H]([OH2+])[C@H]1O,Cc1ccc2c(c1)[nH+]cn2[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	mol32620	Cc1ccc2c(c1)ncn2C1OCC(O)C(O)C1O
8.4949999	OCHEM	1	0	[NH3+][C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol32621	NC1CCCCC1C(=O)Oc1ccc([N+](=O)[O-])cc1
4.0100002	OCHEM	1	0	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1[OH2+],O[C@H]1[C@H](O)[C@H](n2cnc3ccccc32)O[C@H](C[OH2+])[C@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@@H](O)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@@H]([OH2+])[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O	mol32622	OCC1OC(n2cnc3ccccc32)C(O)C(O)C1O
9.2466669	OCHEM	1	0	C#C[C@]1(O)C[C@@H](C)[NH+](C)[C@H]2CCCC[C@@H]21,C#C[C@]1([OH2+])C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21	C#C[C@]1(O)C[C@@H](C)N(C)[C@H]2CCCC[C@@H]21	mol32623	C#CC1(O)CC(C)N(C)C2CCCCC21
10.46	OCHEM	1	0	N[C@@H](c1ccccc1)[C@@H]([OH2+])c1ccccc1,[NH3+][C@@H](c1ccccc1)[C@@H](O)c1ccccc1	N[C@@H](c1ccccc1)[C@@H](O)c1ccccc1	mol32624	NC(c1ccccc1)C(O)c1ccccc1
4.6399999	OCHEM	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3[OH2+])c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H]([OH2+])[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H]([OH2+])[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C	mol32625	Cc1cc2ncn(C3OCC(O)C(O)C3O)c2cc1C
4.3200002	OCHEM	1	0	Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]([OH2+])[C@@H]1O,Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](CO)[C@@H]([OH2+])[C@@H](O)[C@@H]1O,Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1[OH2+],Cc1ccc2c(c1)[nH+]cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](C[OH2+])[C@@H](O)[C@@H](O)[C@@H]1O	Cc1ccc2c(c1)ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	mol32626	Cc1ccc2c(c1)ncn2C1OC(CO)C(O)C(O)C1O
12.1	OCHEM	1	0	C[C@@H]1CC(C=C2CC(C)(C)C[NH2+]2)=NC1(C)C,C[C@@H]1CC(C=C2CC(C)(C)CN2)=[NH+]C1(C)C	C[C@@H]1CC(C=C2CC(C)(C)CN2)=NC1(C)C	mol32627	CC1CC(C=C2CC(C)(C)CN2)=NC1(C)C
7.0	OCHEM	1	0	C[C@H](O)[C@@H](CCC=O)O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@H]([OH2+])[C@@H]1O,C[C@H](O)[C@@H](CCC=O)O[C@H]1O[C@@H](C)[C@@H]([NH+](C)C)[C@H](O)[C@@H]1O,C[C@H](O)[C@@H](CCC=O)O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@H](O)[C@@H]1[OH2+],C[C@H]([OH2+])[C@@H](CCC=O)O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@H](O)[C@@H]1O,C[C@H](O)[C@@H](CCC=[OH+])O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@H](O)[C@@H]1O	C[C@H](O)[C@@H](CCC=O)O[C@H]1O[C@@H](C)[C@@H](N(C)C)[C@H](O)[C@@H]1O	mol32628	CC(O)C(CCC=O)OC1OC(C)C(N(C)C)C(O)C1O
-3.05	OCHEM	2	1	O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2C=Cc2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2C=Cc2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2C=Cc2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(-n2nn[nH+]c2C=Cc2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2C=Cc2ccc(Cl)cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2C=Cc2ccc(Cl)cc2)cc1	mol32629	O=[N+]([O-])c1ccc(-n2nnnc2C=Cc2ccc(Cl)cc2)cc1
-3.1500001	OCHEM	2	1	O=[N+]([O-])c1ccc(C=Cc2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(C=Cc2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(C=Cc2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(C=Cc2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(C=Cc2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(C=Cc2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1	mol32630	O=[N+]([O-])c1ccc(C=Cc2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
-2.54	OCHEM	1	0	Clc1ccc(C=Cc2nn[nH+]n2-c2ccccc2)cc1,Clc1ccc(C=Cc2n[nH+]nn2-c2ccccc2)cc1,Clc1ccc(C=Cc2[nH+]nnn2-c2ccccc2)cc1	Clc1ccc(C=Cc2nnnn2-c2ccccc2)cc1	mol32631	Clc1ccc(C=Cc2nnnn2-c2ccccc2)cc1
-2.5550001	OCHEM	2	1	C(=Cc1n[nH+][nH+]n1-c1ccccc1)c1ccccc1,C(=Cc1[nH+]n[nH+]n1-c1ccccc1)c1ccccc1,C(=Cc1[nH+][nH+]nn1-c1ccccc1)c1ccccc1	C(=Cc1nn[nH+]n1-c1ccccc1)c1ccccc1,C(=Cc1n[nH+]nn1-c1ccccc1)c1ccccc1,C(=Cc1[nH+]nnn1-c1ccccc1)c1ccccc1	mol32632	C(=Cc1nnnn1-c1ccccc1)c1ccccc1
4.3000002	OCHEM	1	0	CN(C)c1ccc(C=Cc2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	mol32633	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1
4.30000019073486	QSARToolbox	1	0	CN(C)c1ccc(C=Cc2cc[n+](O)cc2)cc1,C[NH+](C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1	mol32633	CN(C)c1ccc(C=Cc2cc[n+]([O-])cc2)cc1
10.23	OCHEM	0	-1	CN(C)Cc1cc(N=[NH+]c2ccccc2)ccc1[O-],CN(C)Cc1cc(N=Nc2ccccc2)ccc1O,CN(C)Cc1cc([NH+]=Nc2ccccc2)ccc1[O-],C[NH+](C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	CN(C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	mol30816	CN(C)Cc1cc(N=Nc2ccccc2)ccc1O
9.92	AttenGpKa training set	0	-1	CN(C)Cc1cc(N=[NH+]c2ccccc2)ccc1[O-],CN(C)Cc1cc(N=Nc2ccccc2)ccc1O,CN(C)Cc1cc([NH+]=Nc2ccccc2)ccc1[O-],C[NH+](C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	CN(C)Cc1cc(N=Nc2ccccc2)ccc1[O-]	mol30816	CN(C)Cc1cc(N=Nc2ccccc2)ccc1O
7.0	OCHEM	1	0	C=CCC[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=[OH+])n1C2	C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	mol32634	C=CCCN1CC2CC(C1)c1cccc(=O)n1C2
9.25	OCHEM	1	0	O=C1C=CN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1,[OH+]=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,O=C1C=C[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol32635	O=C1C=CN2CC3CC(CN4CCCCC34)C2C1
7.6999998	OCHEM	1	0	[OH+]=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12,O=C1[C@H]2C[C@H](C[NH+]3CCCC[C@H]23)C2=CCCCN12	O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12	mol32636	O=C1C2CC(CN3CCCCC23)C2=CCCCN12
7.6999998	OCHEM	1	0	O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@@H]23)[C@H]2CCCCN12,[OH+]=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12	O=C1[C@@H]2C[C@@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12	mol32638	O=C1C2CC(CN3CCCCC23)C2CCCCN12
9.3000002	OCHEM	1	0	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCC[NH+]1C3,[OH+]=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	mol32639	O=C1CCCC2C3CC(CN12)C1CCCCN1C3
11.3	OCHEM	1	0	C1CCN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@@H]2C1	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1	mol32640	C1CCN2CC3CC(CN4CCCCC34)C2C1
8.5200005	OCHEM	0	-1	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[n-]cc(c34)C[C@H]21,CN1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol32641	CN1CC(C(=O)O)CC2c3cccc4[nH]cc(c34)CC21
2.3699999	OCHEM	2	1	Cc1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1C,Cc1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1C	Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	mol32642	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
2.36999988555908	QSARToolbox	2	1	Cc1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1C,Cc1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1C	Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	mol32642	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
4.5999999	OCHEM	0	-1	CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccc([NH3+])cc3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@H]2[C@H]([N-]C(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@H]2[C@H](NC(=O)[CH-]c3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)[O-]	mol32643	CC1(C)SC2C(NC(=O)Cc3ccc(N)cc3)C(=O)N2C1C(=O)O
8.5699997	OCHEM	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C[OH2+])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32644	CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21
8.19999980926514	QSARToolbox	1	0	C[NH+]1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21,CN1C[C@@H](C[OH2+])C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CN1C[C@@H](CO)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32644	CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21
10.28	OCHEM	0	-1	O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](CO)c1ccccc1	O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)[C-](CO)c1ccccc1,O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](C[O-])c1ccccc1	mol32645	O=C(OC1CC2CCC(C1)N2)C(CO)c1ccccc1
8.3500004	OCHEM	0	-1	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCF,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CCF	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CCN2CCF	mol32646	CC1C2Cc3ccc(O)cc3C1(C)CCN2CCF
9.4200001	OCHEM	0	-1	CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C,CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@H]2C	CCN1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@H]2C	mol32647	CCN1CCC2(C)c3cc(O)ccc3CC1C2C
7.8000002	OCHEM	1	0	CO[C@@H]1C=CC2=CCN3CCC(C[OH2+])=C(CCO)[C@@]23C1,CO[C@@H]1C=CC2=CCN3CCC(CO)=C(CC[OH2+])[C@@]23C1,CO[C@@H]1C=CC2=CC[NH+]3CCC(CO)=C(CCO)[C@@]23C1	CO[C@@H]1C=CC2=CCN3CCC(CO)=C(CCO)[C@@]23C1	mol32648	COC1C=CC2=CCN3CCC(CO)=C(CCO)C23C1
7.79	OCHEM	1	0	CO[C@@H]1C=CC2=CC[NH+]3CC[C@H](CO)C(=CCO)[C@]23C1,CO[C@@H]1C=CC2=CCN3CC[C@H](CO)C(=CC[OH2+])[C@]23C1,CO[C@@H]1C=CC2=CCN3CC[C@H](C[OH2+])C(=CCO)[C@]23C1	CO[C@@H]1C=CC2=CCN3CC[C@H](CO)C(=CCO)[C@]23C1	mol32649	COC1C=CC2=CCN3CCC(CO)C(=CCO)C23C1
9.1300001	OCHEM	1	0	C[C@@H]1C[C@]23[C@H]4CCC[NH+]2CCC[C@H]3[C@@H](C[C@H]4O)C1=O,C[C@@H]1C[C@]23[C@H]4CCCN2CCC[C@H]3[C@@H](C[C@H]4[OH2+])C1=O,C[C@@H]1C[C@]23[C@H]4CCCN2CCC[C@H]3[C@@H](C[C@H]4O)C1=[OH+]	C[C@@H]1C[C@]23[C@H]4CCCN2CCC[C@H]3[C@@H](C[C@H]4O)C1=O	mol32650	CC1CC23C4CCCN2CCCC3C(CC4O)C1=O
8.6899996	OCHEM	1	0	CO[C@H]1CC=C2CC[NH+]3CCC(CO)=C(CCO)[C@@]23C1,CO[C@H]1CC=C2CCN3CCC(CO)=C(CC[OH2+])[C@@]23C1,CO[C@H]1CC=C2CCN3CCC(C[OH2+])=C(CCO)[C@@]23C1	CO[C@H]1CC=C2CCN3CCC(CO)=C(CCO)[C@@]23C1	mol32651	COC1CC=C2CCN3CCC(CO)=C(CCO)C23C1
8.4200001	OCHEM	1	0	CO[C@H]1CC=C2CCN3CC[C@@H](CO)C(=CC[OH2+])[C@]23C1,CO[C@H]1CC=C2CC[NH+]3CC[C@@H](CO)C(=CCO)[C@]23C1,CO[C@H]1CC=C2CCN3CC[C@@H](C[OH2+])C(=CCO)[C@]23C1	CO[C@H]1CC=C2CCN3CC[C@@H](CO)C(=CCO)[C@]23C1	mol32652	COC1CC=C2CCN3CCC(CO)C(=CCO)C23C1
9.3000002	OCHEM	1	0	Nc1cc(C=Cc2ccccc2)[nH+]c2ccccc12,[NH3+]c1cc(C=Cc2ccccc2)nc2ccccc12	Nc1cc(C=Cc2ccccc2)nc2ccccc12	mol32653	Nc1cc(C=Cc2ccccc2)nc2ccccc12
9.5	OCHEM	1	0	Nc1ccc(C=Cc2cc(N)c3ccccc3[nH+]2)cc1,Nc1ccc(C=Cc2cc([NH3+])c3ccccc3n2)cc1,Nc1cc(C=Cc2ccc([NH3+])cc2)nc2ccccc12	Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1	mol4353	Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1
7.7199998	OCHEM	1	0	C=C(C(=[OH+])O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1	mol32654	C=C(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1
7.9699998	OCHEM	1	0	CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=[OH+])CC[C@@H]3[C@@H]1C5,C[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@H]3[C@@H]1C5	CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@H]3[C@@H]1C5,C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@H]3[C@@H]1C5	mol32655	CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5
2.5999999	OCHEM	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C	mol32656	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
2.59999990463257	QSARToolbox	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1C,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1C	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C	mol32656	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C
11.79	OCHEM	0	-1	CC(C)N[C@H](c1ccccc1)[C@H](O)c1ccccc1	CC(C)N[C@H](c1ccccc1)[C@H]([O-])c1ccccc1	mol32657	CC(C)NC(c1ccccc1)C(O)c1ccccc1
8.9399996	OCHEM	0	-1	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)CC[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)CC[C@@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]([O-])CC[C@@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O)CC[C@@H]3[C@H]1C5	mol32658	CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5
8.0799999	OCHEM	1	0	C[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@H]3[C@@H]1C5,CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=[OH+])CC[C@H]3[C@@H]1C5	C[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@]2(C)C(=O)CC[C@H]3[C@@H]1C5,CN1CC[C@@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@H]3[C@@H]1C5	mol32659	CN1CCC23c4c5ccc(O)c4OC2(C)C(=O)CCC3C1C5
8.0500002	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32660	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
8.21000003814697	QSARToolbox	1	0	COc1ccc2c3c1O[C@@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32660	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
8.6000004	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)[NH+](C)CC[C@@]314,COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4([OH2+])[C@H](C2)N(C)CC[C@@]314,COc1ccc2c3c1O[C@@H]1C(=[OH+])CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314	mol32661	COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314
9.0	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)[NH+](C)CC[C@@]314,COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4([OH2+])[C@H](C2)N(C)CC[C@@]314,COc1ccc2c3c1O[C@@H]1C(=[OH+])CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314	COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@@]314	mol32661	COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314
7.1199999	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H]([C@H]2[OH2+])N(C)CC[C@]314,COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@]314,COc1ccc2c3c1O[C@@H]1[C@H]([OH2+])C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314	COc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@]314	mol32662	COc1ccc2c3c1OC1C(O)C=CC4C(C2O)N(C)CCC341
2.5799999	OCHEM	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1CC,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1CC	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC	mol32663	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC
2.57999992370605	QSARToolbox	1	0	CCc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1CC,CCc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1CC	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC	mol32663	CCc1ccc(N=Nc2ccc(N(C)C)cc2)cc1CC
11.34	OCHEM	1	0	CC(C)C[NH2+][C@@H](c1ccccc1)[C@H](O)c1ccccc1,CC(C)CN[C@@H](c1ccccc1)[C@H]([OH2+])c1ccccc1	CC(C)CN[C@@H](c1ccccc1)[C@H](O)c1ccccc1	mol32664	CC(C)CNC(c1ccccc1)C(O)c1ccccc1
8.8299999	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1CCC[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1CCC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32665	COc1ccc2c3c1OC1CCCC4C(C2)N(C)CCC314
8.71	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@H]([OH2+])CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32666	COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
7.0	OCHEM	1	0	C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=[OH+])O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C,C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc([NH3+])nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C,C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)[nH+]c3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C,C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1[NH+](C)C,C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H]([OH2+])[C@H](O)[C@H]1N(C)C,C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@H]([OH2+])[C@H]1N(C)C	C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C	mol32667	CC1OC(n2ccc(N)nc2=O)CCC1OC1OC(C)C(N(C)C)C(O)C1O
7.8299999	OCHEM	1	0	C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H]([OH2+])C=C[C@@H]3[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	mol32668	C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
8.1499996	OCHEM	1	0	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5	COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H]1O5	mol32669	COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
8.0299997	OCHEM	1	0	CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341,CCOc1ccc2c3c1O[C@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	CCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32670	CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
6.9000001	OCHEM	1	0	CC[C@]12CCC[NH+]3CCc4c(n(c5ccccc45)CC1)[C@@H]32	CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32	mol32671	CCC12CCCN3CCc4c(n(c5ccccc45)CC1)C32
7.46	OCHEM	1	0	CC=C1C[NH+]2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14,CC=C1CN2CC[C@]34C(=C(C(=[OH+])OC)[C@H]1C[C@H]23)Nc1ccccc14,CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)[NH2+]c1ccccc14	CC=C1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14	mol32672	CC=C1CN2CCC34C(=C(C(=O)OC)C1CC23)Nc1ccccc14
5.6799998	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#[NH+])CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341,COc1ccc2c3c1O[C@@H]1[C@@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol32673	COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(CCC#N)CCC341
8.5	OCHEM	1	0	CC=C1CN2[C@@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5[OH2+],CC=C1CN2[C@@H]3C[C@]45c6ccccc6[NH+](C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O,CC=C1C[NH+]2[C@@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O	CC=C1CN2[C@@H]3C[C@]45c6ccccc6N(C)[C@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O	mol32674	CC=C1CN2C3CC45c6ccccc6N(C)C4C2CC1C3C5O
9.9499998	OCHEM	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C,CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol29971	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
9.95	AttenGpKa training set	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C,CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C	mol29971	CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C
8.6000004	OCHEM	1	0	Nc1cc(C=Cc2ccccc2)[nH+]c(C=Cc2ccccc2)c1,[NH3+]c1cc(C=Cc2ccccc2)nc(C=Cc2ccccc2)c1	Nc1cc(C=Cc2ccccc2)nc(C=Cc2ccccc2)c1	mol32675	Nc1cc(C=Cc2ccccc2)nc(C=Cc2ccccc2)c1
9.5	OCHEM	1	0	CCOc1ccc2nc(C=CC=Cc3ccccc3)cc([NH3+])c2c1,CCOc1ccc2[nH+]c(C=CC=Cc3ccccc3)cc(N)c2c1	CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1	mol4355	CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1
3.2	OCHEM	1	0	O=C1C[C@@H]2OCC=C3[C@@H]4C[C@@H]5[NH+](CC[C@@]56c5ccccc5N1[C@@H]6[C@@H]24)[C@H]3S(=O)(=O)O,O=S(=O)(O)[C@H]1C2=CCO[C@H]3CC(=[OH+])N4c5ccccc5[C@]56CCN1[C@H]5C[C@@H]2[C@H]3[C@@H]46	O=C1C[C@@H]2OCC=C3[C@@H]4C[C@@H]5N(CC[C@@]56c5ccccc5N1[C@@H]6[C@@H]24)[C@H]3S(=O)(=O)O,O=C1C[C@@H]2OCC=C3[C@@H]4C[C@@H]5[NH+](CC[C@@]56c5ccccc5N1[C@@H]6[C@@H]24)[C@H]3S(=O)(=O)[O-]	mol32676	O=C1CC2OCC=C3C4CC5N(CCC56c5ccccc5N1C6C24)C3S(=O)(=O)O
7.5300002	OCHEM	0	-1	O=C1C[C@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@]3(S(=O)(=O)[O-])C[C@H]46,O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@]3(S(=O)(=O)O)C[C@H]46	O=C1C[C@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@@]3(S(=O)(=O)[O-])C[C@H]46	mol32677	O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3(S(=O)(=O)O)CC46
7.54	OCHEM	0	-1	O=C1C[C@@H]2OCC(S(=O)(=O)[O-])=C3C[NH+]4CC[C@@]56c7ccccc7N1[C@H]5[C@@H]2[C@@H]3C[C@@H]46,O=C1C[C@@H]2OCC(S(=O)(=O)O)=C3CN4CC[C@@]56c7ccccc7N1[C@H]5[C@@H]2[C@@H]3C[C@@H]46	O=C1C[C@@H]2OCC(S(=O)(=O)[O-])=C3CN4CC[C@@]56c7ccccc7N1[C@H]5[C@@H]2[C@@H]3C[C@@H]46	mol32678	O=C1CC2OCC(S(=O)(=O)O)=C3CN4CCC56c7ccccc7N1C5C2C3CC46
9.3100004	OCHEM	1	0	COc1ccc2c(c1OC(C)=O)[C@@]13CC[NH+](C)[C@@H](C2)[C@@H]1CC[C@@H](OC)C3,COc1ccc2c(c1OC(C)=[OH+])[C@@]13CCN(C)[C@@H](C2)[C@@H]1CC[C@@H](OC)C3	COc1ccc2c(c1OC(C)=O)[C@@]13CCN(C)[C@@H](C2)[C@@H]1CC[C@@H](OC)C3	mol32679	COc1ccc2c(c1OC(C)=O)C13CCN(C)C(C2)C1CCC(OC)C3
6.6999998	OCHEM	1	0	CNC(=O)C=C(c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F,CNC(=O)C=C(c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F,CNC(=[OH+])C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	mol32680	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F
6.69999980926514	QSARToolbox	1	0	CNC(=O)C=C(c1ccc2[nH+]c(N)n(C3CCCC3)c2c1)c1ccccc1F,CNC(=O)C=C(c1ccc2nc([NH3+])n(C3CCCC3)c2c1)c1ccccc1F,CNC(=[OH+])C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F	mol32680	CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F
8.7299995	OCHEM	1	0	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c(Br)cccc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(Br)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32681	COc1c(Br)cccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
8.8199997	OCHEM	1	0	COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc(F)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32682	COc1ccc(F)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
8.79	OCHEM	1	0	COc1ccc(I)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc(I)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(I)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32683	COc1ccc(I)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
8.6999998	OCHEM	1	0	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32684	COc1ccc([N+](=O)[O-])cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
8.6099997	OCHEM	1	0	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cccc1[N+](=O)[O-]	COc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]	mol32685	COc1c(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)cccc1[N+](=O)[O-]
8.8800001	OCHEM	1	0	COc1ccccc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32686	COc1ccccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
4.6750002	OCHEM	1	0	C[C@@H]1C(=[NH+]O)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C,C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=[OH+])[C@H](C)[C@@H]1CC[C@@]23C,C[C@@H]1C(=NO)C[C@H]2[NH+]=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C	C[C@@H]1C(=NO)C[C@H]2N=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C,C[C@@H]1C(=N[O-])C[C@H]2[NH+]=C(c3ccccc3)O[C@@]13[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]23C	mol32687	CC1C(=O)OC2C1CCC1(C)C3CC(=NO)C(C)C21OC(c1ccccc1)=N3
8.8599997	OCHEM	1	0	COc1c(N)cccc1C(=[OH+])N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c([NH3+])cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(N)cccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32688	COc1c(N)cccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
8.0	OCHEM	1	0	C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1,CN1[C@@H](CC(=[OH+])c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H]([OH2+])c1ccccc1	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1	mol32689	CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1
7.5700002	OCHEM	1	0	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=[OH+])[C@H]4CC1)[C@H]32,CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@H]4CC1)[C@H]32	mol32690	CCC12CCCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4CC1)C32
8.6800003	OCHEM	1	0	[OH+]=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2,O=C(N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1)c1cccc2c1OCCO2	O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2c1OCCO2	mol32691	O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1cccc2c1OCCO2
5.8600001	OCHEM	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=[OH+])N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol32692	COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
5.6300001	OCHEM	1	0	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@@]5(CC[C@@]12[C@]([OH2+])(C(=O)OC)[C@H]5O)[C@H]43,COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5[OH2+])[C@H]43,COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=[OH+])OC)[C@H]5O)[C@H]43,COC(=O)[C@]1(O)[C@@H](O)[C@]23C=CCN4CC[C@@]5(c6ccccc6N(C(=[OH+])OC)[C@@]15CC2)[C@@H]43,COC(=O)N1c2ccccc2[C@@]23CC[NH+]4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	COC(=O)N1c2ccccc2[C@@]23CCN4CC=C[C@@]5(CC[C@@]12[C@](O)(C(=O)OC)[C@H]5O)[C@H]43	mol32693	COC(=O)N1c2ccccc2C23CCN4CC=CC5(CCC12C(O)(C(=O)OC)C5O)C43
3.1199999	OCHEM	1	0	COc1cc2c(cc1OC)[C@]13CC[NH+]4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)O,COc1cc2c(cc1OC)[C@]13CCN4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=[OH+])N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)O	COc1cc2c(cc1OC)[C@]13CCN4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)O,COc1cc2c(cc1OC)[C@]13CC[NH+]4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)[O-]	mol32694	COc1cc2c(cc1OC)C13CCN4C1CC1C(=CCOC5CC(=O)N2C3C51)C4S(=O)(=O)O
8.8400002	OCHEM	1	0	COc1cc(Br)cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(Br)cc(C(=[OH+])N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(Br)cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32695	COc1cc(Br)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.6999998	OCHEM	1	0	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc([N+](=O)[O-])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32696	COc1cc([N+](=O)[O-])cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.9200001	OCHEM	1	0	COc1c(C)cccc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1c(C)cccc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1c(C)cccc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32697	COc1c(C)cccc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
9.0699997	OCHEM	1	0	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(N)cc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,COc1cc([NH3+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32698	COc1cc(N)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
7.0300002	OCHEM	1	0	CC(C)(C)[C@@]1([OH2+])CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1,CC(C)(C)[C@@]1(O)CC[NH+]2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	CC(C)(C)[C@@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1	mol32699	CC(C)(C)C1(O)CCN2CC(c3ccccc3)c3ccccc3C2C1
8.0699997	OCHEM	1	0	C[NH+]1CC[C@@]23c4c5ccc(OCc6ccccc6)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@@H]1C5,CN1CC[C@@]23c4c5ccc(OCc6ccccc6)c4O[C@@H]2[C@@H]([OH2+])C=C[C@@H]3[C@@H]1C5	CN1CC[C@@]23c4c5ccc(OCc6ccccc6)c4O[C@@H]2[C@@H](O)C=C[C@@H]3[C@@H]1C5	mol32700	CN1CCC23c4c5ccc(OCc6ccccc6)c4OC2C(O)C=CC3C1C5
8.7799997	OCHEM	1	0	CCOc1cccc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	CCOc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32701	CCOc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.8400002	OCHEM	1	0	COc1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol32702	COc1cc(OC)c(OC)c(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1
8.9200001	OCHEM	1	0	COc1cc(S(C)(=O)=[OH+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,COc1cc(S(C)(=O)=O)cc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC	COc1cc(S(C)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32703	COc1cc(S(C)(=O)=O)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
9.6999998	OCHEM	1	0	C[C@H](CCCN)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@@]21C,C[C@H](CCC[NH3+])[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	C[C@H](CCCN)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	mol32704	CC(CCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
7.1500001	OCHEM	1	0	CC(C)(C)[C@@]1([OH2+])CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,CC(C)(C)[C@@]1(O)CC[NH+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	mol32705	CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1
8.8999996	OCHEM	1	0	CCS(=O)(=[OH+])c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1,CCS(=O)(=O)c1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol32706	CCS(=O)(=O)c1cc(OC)c(OC)c(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1
10.34	OCHEM	1	0	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H]([OH2+])CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C,CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H]([OH2+])[C@@]12C,CC[NH+](CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C	CCN(CC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C	mol32707	CCN(CC)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
9.0600004	OCHEM	1	0	C[C@H](CCCNCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H]([OH2+])C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C,C[C@H](CCCNCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H]([OH2+])CC[C@]4(C)[C@@H]3CC[C@]21C	C[C@H](CCCNCc1ccccc1)[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	mol32708	CC(CCCNCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
8.8500004	OCHEM	1	0	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5([OH2+])C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O,CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)[OH2+])[C@@]5(O)C[C@@]42O[C@]13O,CC=C(C)C(=[OH+])O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O,CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5([OH2+])C[C@@]42O[C@]13O,CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H]([OH2+])[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O,CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](C[NH+]7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O,CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6([OH2+])[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O	CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O	mol32709	CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O
8.875	OCHEM	-1	-2	N[C@@H](C(=O)O)[C@@H](O)C(=O)[O-],[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-],N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O,N[C@@H](C(=O)O)[C-](O)C(=O)O,N[C@@H](C(=O)O)[C@@H]([O-])C(=O)O	N[C@@H](C(=O)O)[C-]([O-])C(=O)O,N[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@@H]([O-])C(=O)[O-],N[C@@H](C(=O)O)[C-](O)C(=O)[O-],N[C@@H](C(=O)[O-])[C-](O)C(=O)O,N[C@@H](C(=O)[O-])[C@@H]([O-])C(=O)O	mol32710	NC(C(=O)O)C(O)C(=O)O
3.03999996185303	QSARToolbox	0	-1	[NH3+][C@@H](C(=O)O)[C@@H](O)C(=O)[O-],N[C@@H](C(=O)O)[C@@H](O)C(=O)O,[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)O	N[C@@H](C(=O)O)[C@@H](O)C(=O)[O-],[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-],N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O,N[C@@H](C(=O)O)[C-](O)C(=O)O,N[C@@H](C(=O)O)[C@@H]([O-])C(=O)O	mol32710	NC(C(=O)O)C(O)C(=O)O
5.335	OCHEM	1	0	C[C@H]1[NH2+][C@@H]1C	C[C@H]1N[C@@H]1C	mol32711	CC1NC1C
8.69	OCHEM	1	0	C[C@H]1[NH2+][C@@H]1C	C[C@H]1N[C@@H]1C	mol32711	CC1NC1C
8.6899995803833	QSARToolbox	1	0	C[C@H]1[NH2+][C@@H]1C	C[C@H]1N[C@@H]1C	mol32711	CC1NC1C
7.1999998	OCHEM	2	1	""	""	mol32712	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CCCCC[N+](C)(C)C
9.9399996	OCHEM	0	-1	Cn1c([O-])cc[nH+]c1=O,Cn1c(O)ccnc1=O	Cn1c([O-])ccnc1=O	mol32713	Cn1c(O)ccnc1=O
8.9899998	OCHEM	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol32714	CCN1C(C)C1C
9.47000026702881	QSARToolbox	1	0	CC[NH+]1[C@@H](C)[C@@H]1C	CCN1[C@@H](C)[C@@H]1C	mol32714	CCN1C(C)C1C
10.075	OCHEM	1	0	N[C@H]1CCC[C@H]([OH2+])C1,[NH3+][C@H]1CCC[C@H](O)C1	N[C@H]1CCC[C@H](O)C1	mol32715	NC1CCCC(O)C1
10.62	OCHEM	1	0	C[C@@H]1C[C@@H]2CC[NH+]1C2	C[C@@H]1C[C@@H]2CCN1C2	mol32716	CC1CC2CCN1C2
10.61	OCHEM	1	0	C[C@H]1CCCC[C@@H]1[NH3+]	C[C@H]1CCCC[C@@H]1N	mol32717	CC1CCCCC1N
10.56	OCHEM	1	0	C[C@H]1CCCC[C@@H]1[NH3+]	C[C@H]1CCCC[C@@H]1N	mol32717	CC1CCCCC1N
9.4899998	OCHEM	1	0	C[C@]1([OH2+])CCCC[C@@H]1N,C[C@]1(O)CCCC[C@@H]1[NH3+]	C[C@]1(O)CCCC[C@@H]1N	mol32718	CC1(O)CCCCC1N
10.18	OCHEM	1	0	NC[C@H]1CCCC[C@@H]1[OH2+],[NH3+]C[C@H]1CCCC[C@@H]1O	NC[C@H]1CCCC[C@@H]1O	mol32719	NCC1CCCCC1O
10.59	OCHEM	1	0	C[C@H]1CC[NH+]2CC=C[C@@H]12	C[C@H]1CCN2CC=C[C@@H]12	mol32720	CC1CCN2CC=CC12
6.0500002	OCHEM	1	0	Nc1c[nH+]cn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,Nc1cncn1[C@H]1O[C@@H](C[OH2+])[C@@H](O)[C@@H]1O,Nc1cncn1[C@H]1O[C@@H](CO)[C@@H]([OH2+])[C@@H]1O,[NH3+]c1cncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O,Nc1cncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1[OH2+]	Nc1cncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	mol32721	Nc1cncn1C1OC(CO)C(O)C1O
9.4399996	OCHEM	1	0	C1C[NH+]2CC[C@H]3OC[C@@H]1[C@H]32	C1CN2CC[C@H]3OC[C@@H]1[C@H]32	mol32722	C1CN2CCC3OCC1C32
9.6000004	OCHEM	1	0	CC1=CCN2CC[C@@H]([OH2+])[C@@H]12,CC1=CC[NH+]2CC[C@@H](O)[C@@H]12	CC1=CCN2CC[C@@H](O)[C@@H]12	mol32723	CC1=CCN2CCC(O)C12
8.1999998	OCHEM	1	0	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H]([OH2+])[C@H]2O3,C[NH+]1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	mol32724	CN1C2CC3CC1C(O3)C2O
8.9200001	OCHEM	1	0	O[C@@H]1CCN2CC=C(C[OH2+])[C@@H]12,OCC1=CC[NH+]2CC[C@@H](O)[C@H]12,OCC1=CCN2CC[C@@H]([OH2+])[C@H]12	OCC1=CCN2CC[C@@H](O)[C@H]12	mol32725	OCC1=CCN2CCC(O)C12
7.02	OCHEM	1	0	CN(C)[C@@H]1CCC[C@H]1C#[NH+],C[NH+](C)[C@@H]1CCC[C@H]1C#N	CN(C)[C@@H]1CCC[C@H]1C#N	mol32726	CN(C)C1CCCC1C#N
11.88	OCHEM	1	0	C[C@H]1CC[C@H]2CCC[NH+]21	C[C@H]1CC[C@H]2CCCN21	mol32727	CC1CCC2CCCN12
6.1900001	OCHEM	1	0	O=C(C=NO)NCC[NH+]1CCOCC1,ON=CC(=[OH+])NCCN1CCOCC1,O=C(C=[NH+]O)NCCN1CCOCC1	O=C(C=NO)NCCN1CCOCC1,O=C(C=N[O-])NCC[NH+]1CCOCC1	mol32728	O=C(C=NO)NCCN1CCOCC1
6.19000005722046	QSARToolbox	1	0	O=C(C=NO)NCC[NH+]1CCOCC1,ON=CC(=[OH+])NCCN1CCOCC1,O=C(C=[NH+]O)NCCN1CCOCC1	O=C(C=NO)NCCN1CCOCC1,O=C(C=N[O-])NCC[NH+]1CCOCC1	mol32728	O=C(C=NO)NCCN1CCOCC1
10.92	OCHEM	1	0	C[C@@H]1CCN2CC[C@@H]([OH2+])[C@@H]12,C[C@@H]1CC[NH+]2CC[C@@H](O)[C@@H]12	C[C@@H]1CCN2CC[C@@H](O)[C@@H]12	mol32729	CC1CCN2CCC(O)C12
10.87	OCHEM	1	0	OC[C@H]1CC[NH+]2CCC[C@H]12,[OH2+]C[C@H]1CCN2CCC[C@H]12	OC[C@H]1CCN2CCC[C@H]12	mol30246	OCC1CCN2CCCC12
10.88	AttenGpKa training set	1	0	OC[C@H]1CC[NH+]2CCC[C@H]12,[OH2+]C[C@H]1CCN2CCC[C@H]12	OC[C@H]1CCN2CCC[C@H]12	mol30246	OCC1CCN2CCCC12
10.21	OCHEM	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol24510	CC1CCCC(C)N1C
10.15	OCHEM	1	0	C[C@@H]1CCC[C@H](C)[NH+]1C	C[C@@H]1CCC[C@H](C)N1C	mol24510	CC1CCCC(C)N1C
8.8500004	OCHEM	1	0	CS[C@@H]1CCC[C@H]1[NH+](C)C	CS[C@@H]1CCC[C@H]1N(C)C	mol32730	CSC1CCCC1N(C)C
8.0100002	OCHEM	0	-1	NC(=O)C=C(O)c1cccnc1,NC(=O)C=C([O-])c1ccc[nH+]c1	NC(=O)C=C([O-])c1cccnc1,[NH-]C(=O)C=C(O)c1cccnc1	mol32731	NC(=O)C=C(O)c1cccnc1
8.01000022888184	QSARToolbox	0	-1	NC(=O)C=C(O)c1cccnc1,NC(=O)C=C([O-])c1ccc[nH+]c1	NC(=O)C=C([O-])c1cccnc1,[NH-]C(=O)C=C(O)c1cccnc1	mol32731	NC(=O)C=C(O)c1cccnc1
7.3600001	OCHEM	0	-1	NC(=O)C=C([O-])c1cc[nH+]cc1,NC(=O)C=C(O)c1ccncc1	NC(=O)C=C([O-])c1ccncc1,[NH-]C(=O)C=C(O)c1ccncc1	mol32732	NC(=O)C=C(O)c1ccncc1
7.3600001335144	QSARToolbox	0	-1	NC(=O)C=C([O-])c1cc[nH+]cc1,NC(=O)C=C(O)c1ccncc1	NC(=O)C=C([O-])c1ccncc1,[NH-]C(=O)C=C(O)c1ccncc1	mol32732	NC(=O)C=C(O)c1ccncc1
8.2299995	OCHEM	0	-1	NC(=O)C=C([O-])c1cccc[nH+]1,NC(=O)C=C(O)c1ccccn1	NC(=O)C=C([O-])c1ccccn1,[NH-]C(=O)C=C(O)c1ccccn1	mol32733	NC(=O)C=C(O)c1ccccn1
8.22999954223633	QSARToolbox	0	-1	NC(=O)C=C([O-])c1cccc[nH+]1,NC(=O)C=C(O)c1ccccn1	NC(=O)C=C([O-])c1ccccn1,[NH-]C(=O)C=C(O)c1ccccn1	mol32733	NC(=O)C=C(O)c1ccccn1
4.8000002	OCHEM	1	0	O=C(C=Cc1c[nH]c[nH+]1)OCCCl,[OH+]=C(C=Cc1c[nH]cn1)OCCCl	O=C(C=Cc1c[nH]cn1)OCCCl	mol32734	O=C(C=Cc1c[nH]cn1)OCCCl
8.0799999	OCHEM	1	0	CN(C)C=[NH+]c1cccc(Br)c1	CN(C)C=Nc1cccc(Br)c1	mol32736	CN(C)C=Nc1cccc(Br)c1
8.07999992370606	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc(Br)c1	CN(C)C=Nc1cccc(Br)c1	mol32736	CN(C)C=Nc1cccc(Br)c1
6.71	OCHEM	1	0	CN(C)C=[NH+]c1ccccc1Br	CN(C)C=Nc1ccccc1Br	mol32737	CN(C)C=Nc1ccccc1Br
7.9699998	OCHEM	1	0	CN(C)C=[NH+]c1cccc(Cl)c1	CN(C)C=Nc1cccc(Cl)c1	mol32738	CN(C)C=Nc1cccc(Cl)c1
7.96999979019165	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc(Cl)c1	CN(C)C=Nc1cccc(Cl)c1	mol32738	CN(C)C=Nc1cccc(Cl)c1
8.46	OCHEM	1	0	CN(C)C=[NH+]c1ccc(Cl)cc1	CN(C)C=Nc1ccc(Cl)cc1	mol32739	CN(C)C=Nc1ccc(Cl)cc1
8.46000003814697	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc(Cl)cc1	CN(C)C=Nc1ccc(Cl)cc1	mol32739	CN(C)C=Nc1ccc(Cl)cc1
7.29	OCHEM	1	0	CN(C)C=[NH+]c1cccc([N+](=O)[O-])c1	CN(C)C=Nc1cccc([N+](=O)[O-])c1	mol32740	CN(C)C=Nc1cccc([N+](=O)[O-])c1
7.28999996185303	QSARToolbox	1	0	CN(C)C=[NH+]c1cccc([N+](=O)[O-])c1	CN(C)C=Nc1cccc([N+](=O)[O-])c1	mol32740	CN(C)C=Nc1cccc([N+](=O)[O-])c1
5.6500001	OCHEM	1	0	CN(C)C=[NH+]c1ccccc1[N+](=O)[O-]	CN(C)C=Nc1ccccc1[N+](=O)[O-]	mol32741	CN(C)C=Nc1ccccc1[N+](=O)[O-]
9.3000002	OCHEM	0	-1	O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O,O=c1nc([O-])ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],O=c1nc(O)ccn1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O	mol32742	O=c1nc(O)ccn1C1OC(CO)C(O)C1O
3.0999999	OCHEM	1	0	Nc1ncnc2[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,[NH3+]c1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1ncnc2nn([C@@H]3C[C@@H]([OH2+])[C@H](CO)O3)nc12,Nc1[nH+]cnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](C[OH2+])O3)nc12,Nc1nc[nH+]c2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12,Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)[nH+]c12	Nc1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12	mol32743	Nc1ncnc2nn(C3CC(O)C(CO)O3)nc12
1.4	OCHEM	1	0	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)C[OH2+])cn1,Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH+]1,Cc1c[nH+]c([C@@H](O)[C@H](O)[C@H](O)CO)cn1,Cc1cnc([C@@H](O)[C@H]([OH2+])[C@H](O)CO)cn1,Cc1cnc([C@@H]([OH2+])[C@H](O)[C@H](O)CO)cn1,Cc1cnc([C@@H](O)[C@H](O)[C@H]([OH2+])CO)cn1	Cc1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	mol32744	Cc1cnc(C(O)C(O)C(O)CO)cn1
11.7	OCHEM	0	-1	CC1=C[C@@H]2CC[C@@H](O)[C@@H]2N1C	CC1=C[C@@H]2CC[C@@H]([O-])[C@@H]2N1C	mol32745	CC1=CC2CCC(O)C2N1C
11.15	OCHEM	1	0	C[C@@H]1CCC2CC[C@@H](C)[NH+]21	C[C@@H]1CCC2CC[C@@H](C)N21	mol32747	CC1CCC2CCC(C)N12
7.1500001	OCHEM	1	0	NC(=S)[C@@H]([NH3+])Cc1ccccc1	NC(=S)[C@@H](N)Cc1ccccc1	mol12576	NC(=S)C(N)Cc1ccccc1
7.15000009536743	QSARToolbox	1	0	NC(=S)[C@@H]([NH3+])Cc1ccccc1	NC(=S)[C@@H](N)Cc1ccccc1	mol12576	NC(=S)C(N)Cc1ccccc1
7.27	OCHEM	1	0	NC(=S)C[NH3+]	NCC(N)=S	mol15914	NCC(N)=S
7.23	OCHEM	1	0	NC(=S)C1([NH3+])CCCCC1	NC(=S)C1(N)CCCCC1	mol12966	NC(=S)C1(N)CCCCC1
3.47	OCHEM	1	0	CN(C)c1ccc(C=Cc2nn[nH+]n2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2[nH+]nnn2-c2ccccc2)cc1,C[NH+](C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2n[nH+]nn2-c2ccccc2)cc1	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1	mol32748	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1
3.47000002861023	QSARToolbox	1	0	CN(C)c1ccc(C=Cc2nn[nH+]n2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2[nH+]nnn2-c2ccccc2)cc1,C[NH+](C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1,CN(C)c1ccc(C=Cc2n[nH+]nn2-c2ccccc2)cc1	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1	mol32748	CN(C)c1ccc(C=Cc2nnnn2-c2ccccc2)cc1
2.7	OCHEM	3	2	C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=[OH+])OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C,C=Cc1c(C)c2cc3[nH+]c(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)[C@H](CCC(=[OH+])OC)[C@H]3C,C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH+]c(cc1[nH]2)C(C)=C5CC)c(C)c4C(=[OH+])NCC)[C@H](CCC(=O)OC)[C@H]3C	mol32749	C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCC)C(CCC(=O)OC)C3C
4.0500002	OCHEM	1	0	""	""	mol13672	Cn1ccnc1N=[N+]=[N-]
4.05000019073486	QSARToolbox	1	0	""	""	mol13672	Cn1ccnc1N=[N+]=[N-]
9.8999996	OCHEM	0	-1	O=C1C=CC=CC1	O=c1cccc[cH-]1	mol16012	O=C1C=CC=CC1
5.9699998	OCHEM	2	1	NC(CCC(N)=[NH+]O)=[NH+]O	NC(CCC(N)=[NH+]O)=NO	mol3218	NC(CCC(N)=NO)=NO
6.25	OCHEM	1	0	C[NH+](C)c1ccc(C=Cc2ccncc2)cc1,CN(C)c1ccc(C=Cc2cc[nH+]cc2)cc1	CN(C)c1ccc(C=Cc2ccncc2)cc1	mol32750	CN(C)c1ccc(C=Cc2ccncc2)cc1
9.0	OCHEM	1	0	C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1Cl,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl	CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl	mol32751	CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl
3.46000003814697	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl	C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1Cl,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1Cl	mol32751	CN(C)CCCN=C(c1ccccc1)c1ccccc1Cl
8.5	OCHEM	1	0	CCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CC[NH+]3C[C@@H]4CC)c2c1,CCOc1ccc2nccc([C@@H]([OH2+])[C@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1,CCOc1ccc2[nH+]ccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1	CCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1	mol32752	CCOc1ccc2nccc(C(O)C3CC4CCN3CC4CC)c2c1
9.3000002	OCHEM	1	0	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1[O-],C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1O,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1O	C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1[O-],CN(C)CCCN=C(c1ccccc1)c1ccccc1O,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1[O-]	mol32753	CN(C)CCCN=C(c1ccccc1)c1ccccc1O
3.30999994277954	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1O	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1[O-],C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1O,CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1O	mol32753	CN(C)CCCN=C(c1ccccc1)c1ccccc1O
7.8299999	OCHEM	3	2	C[C@H]1[C@H]([NH3+])[C@H](C)[C@H]([NH3+])[C@@H](C)[C@H]1[NH3+]	C[C@@H]1[C@H](N)[C@@H](C)[C@@H]([NH3+])[C@@H](C)[C@@H]1[NH3+]	mol32754	CC1C(N)C(C)C(N)C(C)C1N
9.0	OCHEM	1	0	C[NH+](C)CCCN=C(c1ccccc1)c1cccc2ccccc12,CN(C)CCC[NH+]=C(c1ccccc1)c1cccc2ccccc12	CN(C)CCCN=C(c1ccccc1)c1cccc2ccccc12	mol32755	CN(C)CCCN=C(c1ccccc1)c1cccc2ccccc12
4.15999984741211	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1cccc2ccccc12	C[NH+](C)CCCN=C(c1ccccc1)c1cccc2ccccc12,CN(C)CCC[NH+]=C(c1ccccc1)c1cccc2ccccc12	mol32755	CN(C)CCCN=C(c1ccccc1)c1cccc2ccccc12
8.7299995	OCHEM	2	1	C[NH2+][C@H]1C[C@H]1[NH2+]C	CN[C@H]1C[C@H]1[NH2+]C	mol32756	CNC1CC1NC
9.1999998	OCHEM	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1-c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1	CN(C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1	mol32757	CN(C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1
4.42999982833862	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccccc1-c1ccccc1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccccc1-c1ccccc1,C[NH+](C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1	mol32757	CN(C)CCCN=C(c1ccccc1)c1ccccc1-c1ccccc1
9.1300001	OCHEM	2	1	C[NH2+][C@@H]1C(C)[C@H]1[NH2+]C	CN[C@@H]1C(C)[C@H]1[NH2+]C	mol32758	CNC1C(C)C1NC
9.04	OCHEM	1	0	N[C@@H]1C[C@@H]1[NH3+]	N[C@@H]1C[C@@H]1N	mol32759	NC1CC1N
8.9799995	OCHEM	2	1	C[C@@H]1[C@@H]([NH3+])[C@H]1[NH3+]	C[C@@H]1[C@@H](N)[C@H]1[NH3+]	mol32760	CC1C(N)C1N
8.7200003	OCHEM	1	0	CC(C)N(C)C=Nc1ccc(-c2c[nH]c[nH+]2)cc1,CC(C)N(C)C=[NH+]c1ccc(-c2c[nH]cn2)cc1	CC(C)N(C)C=Nc1ccc(-c2c[nH]cn2)cc1	mol32761	CC(C)N(C)C=Nc1ccc(-c2c[nH]cn2)cc1
9.1999998	OCHEM	1	0	CN(C)CCC[NH+]=C(c1ccccc1)c1ccc2ccccc2c1,C[NH+](C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1	CN(C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1	mol32762	CN(C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1
5.09999990463257	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1)c1ccc2ccccc2c1	CN(C)CCC[NH+]=C(c1ccccc1)c1ccc2ccccc2c1,C[NH+](C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1	mol32762	CN(C)CCCN=C(c1ccccc1)c1ccc2ccccc2c1
8.96	OCHEM	1	0	CC1(C)[C@H](N)[C@H]1[NH3+]	CC1(C)[C@H](N)[C@H]1N	mol32763	CC1(C)C(N)C1N
9.8599997	OCHEM	1	0	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	C[C@H]1CNC[C@H](C)N1	mol24500	CC1CNCC(C)N1
5.4	AttenGpKa training set	2	1	C[C@H]1C[NH2+]C[C@H](C)[NH2+]1	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	mol24500	CC1CNCC(C)N1
9.86	AttenGpKa training set	1	0	C[C@H]1C[NH2+]C[C@H](C)N1,C[C@H]1CNC[C@H](C)[NH2+]1	C[C@H]1CNC[C@H](C)N1	mol24500	CC1CNCC(C)N1
10.41	OCHEM	1	0	CC(C)[NH+]=CN(C)c1ccc(-c2c[nH]cn2)cc1,CC(C)N=CN(C)c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N=CN(C)c1ccc(-c2c[nH]cn2)cc1	mol32764	CC(C)N=CN(C)c1ccc(-c2c[nH]cn2)cc1
9.5900002	OCHEM	1	0	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12	mol32765	C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
9.8400002	OCHEM	1	0	CN(C)C[C@@H]1[C@@H]([NH3+])[C@@]2(C)CC[C@@H]1C2(C)C,C[NH+](C)C[C@@H]1[C@@H](N)[C@@]2(C)CC[C@@H]1C2(C)C	CN(C)C[C@@H]1[C@@H](N)[C@@]2(C)CC[C@@H]1C2(C)C	mol32766	CN(C)CC1C2CCC(C)(C1N)C2(C)C
9.4099998	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1CCC[C@@H]4[C@@H]([C@H]2O)[NH+](C)CC[C@@]341,COc1ccc2c3c1O[C@@H]1CCC[C@@H]4[C@@H]([C@H]2[OH2+])N(C)CC[C@@]341	COc1ccc2c3c1O[C@@H]1CCC[C@@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341	mol32767	COc1ccc2c3c1OC1CCCC4C(C2O)N(C)CCC314
9.6999998	OCHEM	1	0	C(=CC[NH+]1CCCCC1)CN1CCCCC1	C(=CCN1CCCCC1)CN1CCCCC1	mol32768	C(=CCN1CCCCC1)CN1CCCCC1
9.1099997	OCHEM	1	0	Cc1cccc([NH+]=CN(C)C)c1	Cc1cccc(N=CN(C)C)c1	mol32769	Cc1cccc(N=CN(C)C)c1
9.10999965667725	QSARToolbox	1	0	Cc1cccc([NH+]=CN(C)C)c1	Cc1cccc(N=CN(C)C)c1	mol32769	Cc1cccc(N=CN(C)C)c1
8.1099997	OCHEM	1	0	COc1ccccc1[NH+]=CN(C)C	COc1ccccc1N=CN(C)C	mol32770	COc1ccccc1N=CN(C)C
10.6	OCHEM	0	-1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2C(=O)[O-],C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)O	C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)[O-]	mol32771	C=CC1CN2CCC1CC2C(=O)O
8.5299997	OCHEM	1	0	COC(=O)[C@H]1[C@H](O)C[C@H]2CC[C@@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@H](O)C[C@H]2CC[C@@H]1N2C,COC(=O)[C@H]1[C@H]([OH2+])C[C@H]2CC[C@@H]1N2C	COC(=O)[C@H]1[C@H](O)C[C@H]2CC[C@@H]1N2C	mol32772	COC(=O)C1C(O)CC2CCC1N2C
2.4000001	OCHEM	1	0	[NH3+]c1cccc2nn([C@H]3C[C@@H](O)[C@@H](CO)O3)nc12,Nc1cccc2[nH+]n([C@H]3C[C@@H](O)[C@@H](CO)O3)nc12,Nc1cccc2nn([C@H]3C[C@@H](O)[C@@H](C[OH2+])O3)nc12,Nc1cccc2nn([C@H]3C[C@@H]([OH2+])[C@@H](CO)O3)nc12,Nc1cccc2nn([C@H]3C[C@@H](O)[C@@H](CO)O3)[nH+]c12	Nc1cccc2nn([C@H]3C[C@@H](O)[C@@H](CO)O3)nc12	mol32773	Nc1cccc2nn(C3CC(O)C(CO)O3)nc12
3.2	OCHEM	1	0	COc1nc([NH3+])c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,COc1nc(N)c2ncn([C@H]3O[C@@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,COc1nc(N)c2[nH+]cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1,COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,COc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1,COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1	COc1nc(N)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	mol32774	COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
9.2399998	OCHEM	1	0	CCOc1ccc([NH+]=CN(C)C)cc1	CCOc1ccc(N=CN(C)C)cc1	mol32775	CCOc1ccc(N=CN(C)C)cc1
9.23999977111816	QSARToolbox	1	0	CCOc1ccc([NH+]=CN(C)C)cc1	CCOc1ccc(N=CN(C)C)cc1	mol32775	CCOc1ccc(N=CN(C)C)cc1
7.4699998	OCHEM	0	-1	CC[C@H](C(=O)[O-])[C@H](CO)Cc1c[nH+]cn1C,CC[C@H](C(=O)O)[C@H](CO)Cc1cncn1C	CC[C@H](C(=O)O)[C@H](C[O-])Cc1cncn1C,CC[C@H](C(=O)[O-])[C@H](CO)Cc1cncn1C	mol32776	CCC(C(=O)O)C(CO)Cc1cncn1C
9.54	OCHEM	1	0	C[NH+](C)C[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1C2,CN(C)C[C@H]1[C@@H](C[OH2+])[C@@H]2C=C[C@H]1C2	CN(C)C[C@H]1[C@@H](CO)[C@@H]2C=C[C@H]1C2	mol32777	CN(C)CC1C2C=CC(C2)C1CO
3.6600001	OCHEM	1	0	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([N+](=O)[O-])cc2)n1,Cc1cc[nH+]c(N=Cc2ccc([N+](=O)[O-])cc2)n1	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1	mol32778	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1
3.66000008583069	QSARToolbox	1	0	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([N+](=O)[O-])cc2)n1,Cc1cc[nH+]c(N=Cc2ccc([N+](=O)[O-])cc2)n1	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1	mol32778	Cc1ccnc(N=Cc2ccc([N+](=O)[O-])cc2)n1
8.4799995	OCHEM	1	0	[NH3+]CCCN1C=Cc2c(cccc2[N+](=O)[O-])C1,NCCC[NH+]1C=Cc2c(cccc2[N+](=O)[O-])C1	NCCCN1C=Cc2c(cccc2[N+](=O)[O-])C1	mol32779	NCCCN1C=Cc2c(cccc2[N+](=O)[O-])C1
5.8699999	OCHEM	1	0	C(=Cc1cc[nH+]cc1)c1ccccc1	C(=Cc1ccncc1)c1ccccc1	mol32780	C(=Cc1ccncc1)c1ccccc1
5.92	OCHEM	1	0	C(=Cc1cc[nH+]cc1)c1ccccc1	C(=Cc1ccncc1)c1ccccc1	mol32780	C(=Cc1ccncc1)c1ccccc1
3.2	OCHEM	1	0	Nc1ccc(C=[NH+]NC(=O)c2ccncc2)cc1,Nc1ccc(C=NNC(=O)c2cc[nH+]cc2)cc1,Nc1ccc(C=NNC(=[OH+])c2ccncc2)cc1,[NH3+]c1ccc(C=NNC(=O)c2ccncc2)cc1	Nc1ccc(C=NNC(=O)c2ccncc2)cc1	mol32781	Nc1ccc(C=NNC(=O)c2ccncc2)cc1
3.04	OCHEM	1	0	Cc1ccc(N=Nc2ccc([NH3+])cc2)cc1,Cc1ccc(N=[NH+]c2ccc(N)cc2)cc1	Cc1ccc(N=Nc2ccc(N)cc2)cc1	mol32782	Cc1ccc(N=Nc2ccc(N)cc2)cc1
3.03999996185303	QSARToolbox	1	0	Cc1ccc(N=Nc2ccc([NH3+])cc2)cc1,Cc1ccc(N=[NH+]c2ccc(N)cc2)cc1	Cc1ccc(N=Nc2ccc(N)cc2)cc1	mol32782	Cc1ccc(N=Nc2ccc(N)cc2)cc1
8.3999996	OCHEM	0	-1	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C	CC1=CC(C)=NC1=Cc1[n-]c(C)cc1C	mol32783	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C
8.39999961853027	QSARToolbox	0	-1	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C	CC1=CC(C)=NC1=Cc1[n-]c(C)cc1C	mol32783	CC1=CC(C)=NC1=Cc1[nH]c(C)cc1C
2.3299999	OCHEM	2	1	Cc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	Cc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1	mol32784	Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
2.32999992370605	QSARToolbox	2	1	Cc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	Cc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1,Cc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1	mol32784	Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
4.8899999	OCHEM	1	0	[OH+]=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12,O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CC[NH+]12	O=C1CC[C@H]2N1CC[C@H]1c3ccccc3CCN12	mol32785	O=C1CCC2N1CCC1c3ccccc3CCN12
4.6300001	OCHEM	1	0	Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]([OH2+])[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](C[OH2+])[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3[OH2+])c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H]([OH2+])[C@@H](O)[C@@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C	mol32786	Cc1cc2ncn(C3OC(CO)C(O)C(O)C3O)c2cc1C
2.1600001	OCHEM	2	1	CCc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,CCc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	CCc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1	mol32787	CCc1cccc(N=Nc2ccc(N(C)C)cc2)c1
2.16000008583069	QSARToolbox	2	1	CCc1cccc([NH+]=Nc2ccc([NH+](C)C)cc2)c1,CCc1cccc([NH+]=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=[NH+]c2ccc([NH+](C)C)cc2)c1	CCc1cccc(N=[NH+]c2ccc(N(C)C)cc2)c1,CCc1cccc(N=Nc2ccc([NH+](C)C)cc2)c1	mol32787	CCc1cccc(N=Nc2ccc(N(C)C)cc2)c1
5.5	OCHEM	1	0	Nc1ccc2[nH+]c(C=Cc3ccccc3)ccc2c1,[NH3+]c1ccc2nc(C=Cc3ccccc3)ccc2c1	Nc1ccc2nc(C=Cc3ccccc3)ccc2c1	mol32788	Nc1ccc2nc(C=Cc3ccccc3)ccc2c1
8.5200005	OCHEM	1	0	C(=CC=Nc1ccccc1)C=C[NH2+]c1ccccc1,C(=CC=[NH+]c1ccccc1)C=CNc1ccccc1	C(=CC=Nc1ccccc1)C=CNc1ccccc1	mol32789	C(=CC=Nc1ccccc1)C=CNc1ccccc1
8.52000045776367	QSARToolbox	1	0	C(=CC=Nc1ccccc1)C=C[NH2+]c1ccccc1,C(=CC=[NH+]c1ccccc1)C=CNc1ccccc1	C(=CC=Nc1ccccc1)C=CNc1ccccc1	mol32789	C(=CC=Nc1ccccc1)C=CNc1ccccc1
2.5899999	OCHEM	2	1	CCc1cc(N=[NH+]c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc([NH+]=[NH+]c2ccc(N(C)C)cc2)ccc1C,CCc1cc([NH+]=Nc2ccc([NH+](C)C)cc2)ccc1C	CCc1cc(N=Nc2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(N=[NH+]c2ccc(N(C)C)cc2)ccc1C	mol32790	CCc1cc(N=Nc2ccc(N(C)C)cc2)ccc1C
2.58999991416931	QSARToolbox	2	1	CCc1cc(N=[NH+]c2ccc([NH+](C)C)cc2)ccc1C,CCc1cc([NH+]=[NH+]c2ccc(N(C)C)cc2)ccc1C,CCc1cc([NH+]=Nc2ccc([NH+](C)C)cc2)ccc1C	CCc1cc(N=Nc2ccc([NH+](C)C)cc2)ccc1C,CCc1cc(N=[NH+]c2ccc(N(C)C)cc2)ccc1C	mol32790	CCc1cc(N=Nc2ccc(N(C)C)cc2)ccc1C
8.9449997	OCHEM	1	0	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](NCC[C@@]314)[C@@H]2[OH2+],COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H]([NH2+]CC[C@@]314)[C@@H]2O	COc1ccc2c3c1O[C@H]1CCC[C@H]4[C@@H](NCC[C@@]314)[C@@H]2O	mol32791	COc1ccc2c3c1OC1CCCC4C(NCCC314)C2O
9.1199999	OCHEM	1	0	c1ccc([C@@H]2C[NH+]3CCC[C@@H]3c3ccccc32)cc1	c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1	mol32792	c1ccc(C2CN3CCCC3c3ccccc32)cc1
7.6700001	OCHEM	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@H]4[C@@H](C2)[NH+](C)CC[C@@]341,COc1ccc2c3c1O[C@H]1C(=[OH+])CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	COc1ccc2c3c1O[C@H]1C(=O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	mol32793	COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
9.5	OCHEM	1	0	CCOc1ccc2[nH+]c(C=Cc3ccccc3)cc(N)c2c1,CCOc1ccc2nc(C=Cc3ccccc3)cc([NH3+])c2c1	CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1	mol4356	CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1
9.6999998	OCHEM	1	0	CN(C)c1ccc(C=Cc2cc([NH3+])c3ccccc3n2)cc1,CN(C)c1ccc(C=Cc2cc(N)c3ccccc3[nH+]2)cc1,C[NH+](C)c1ccc(C=Cc2cc(N)c3ccccc3n2)cc1	CN(C)c1ccc(C=Cc2cc(N)c3ccccc3n2)cc1	mol32794	CN(C)c1ccc(C=Cc2cc(N)c3ccccc3n2)cc1
8.1099997	OCHEM	1	0	CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC=[OH+],CC[C@@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC=O	CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC=O	mol32795	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC=O
1.22	OCHEM	1	0	CC1=[NH+]c2ccccc2C1=CC=C1Cc2ccccc2N1C,CC1=Nc2ccccc2C1=CC=C1Cc2ccccc2[NH+]1C	CC1=Nc2ccccc2C1=CC=C1Cc2ccccc2N1C	mol32796	CC1=Nc2ccccc2C1=CC=C1Cc2ccccc2N1C
8.6700001	OCHEM	1	0	CC[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol32797	CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
9.2799997	OCHEM	1	0	C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@@]4(C)[C@@H]3CC[C@@]21C,C[C@H]([OH2+])[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@@]21C	C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@@]21C	mol32798	CC(O)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C
8.8599997	OCHEM	1	0	COc1ccc(N)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc(N)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32799	COc1ccc(N)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
11.8	OCHEM	0	-1	CN(C)c1cccc2c([S@](=O)(O)=NCCN3CCNCCNCCNCC3)cccc12	""	mol32800	CN(C)c1cccc2c(S(=O)(O)=NCCN3CCNCCNCCNCC3)cccc12
8.7399998	OCHEM	1	0	COc1ccc(C=O)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,COc1ccc(C=[OH+])cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1,COc1ccc(C=O)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1	COc1ccc(C=O)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol32801	COc1ccc(C=O)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
7.4499998	OCHEM	0	-1	COc1cc2c(cc1OC)[C@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@H]6[C@]5(S(=O)(=O)[O-])C[C@@H]43,COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@H]6[C@]5(S(=O)(=O)O)C[C@@H]43	COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@@H]1[C@H]6[C@]5(S(=O)(=O)[O-])C[C@@H]43	mol32802	COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5(S(=O)(=O)O)CC43
8.1000004	OCHEM	0	-1	C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H]([O-])C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)O)[C@H]([O-])[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C-](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]6[O-])c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H]([O-])[C@H]6O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol32803	CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5
8.8699999	OCHEM	1	0	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(S(N)(=O)=O)cc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,COc1cc(S([NH3+])(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(S(N)(=O)=O)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32804	COc1cc(S(N)(=O)=O)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.6999998	OCHEM	1	0	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cc(C#N)cc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC,COc1cc(C#[NH+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cc(C#N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol32805	COc1cc(C#N)cc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
8.3500004	OCHEM	1	0	C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@@H](OC(C)=[OH+])[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2,C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=[OH+])[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2,C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7([OH2+])C2,C=C1[C@H]2C[C@@H]3[C@H]4[NH+]5C[C@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2,C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=[OH+])[C@@]7(O)C2	C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]47[C@@H]6[C@@H]5C[C@]3([C@H]1OC(C)=O)[C@@]7(O)C2	mol32806	C=C1C2CC3C4N5CC6(C)CC(OC(C)=O)C(OC(C)=O)C47C6C5CC3(C1OC(C)=O)C7(O)C2
9.0699997	OCHEM	1	0	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H]([OH2+])[C@@]12C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([OH2+])CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C	mol32807	CC(CCCNCc1ccccc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
7.5999999	OCHEM	-1	-2	CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=[NH+]C(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4[N-]C(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C(=O)[C@@H]1C	CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)[N-]C(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)[N-]C(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[n-]c(C[C@@H]4[N-]C(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4[N-]C(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[n-]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4NC(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4[N-]C(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC(=O)[C@@H]1C,CC[C@@H]1[C@@H](CC2=NC(=Cc3[nH]c(C[C@@H]4[N-]C(=O)[C@H](CC)[C@@H]4C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC(=O)[C@@H]1C	mol32808	CCC1C(=O)NC(Cc2[nH]c(C=C3N=C(CC4NC(=O)C(C)C4CC)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)C1C
6.96	OCHEM	0	-1	Cn1c([S-])cc[nH+]c1=S,Cn1c(S)ccnc1=S,Cn1c([S-])ccnc1=[SH+]	Cn1c([S-])ccnc1=S	mol32809	Cn1c(S)ccnc1=S
8.6499996	OCHEM	0	-1	CCn1c(O)ccnc1=S,CCn1c([O-])ccnc1=[SH+],CCn1c([O-])cc[nH+]c1=S	CCn1c([O-])ccnc1=S	mol32810	CCn1c(O)ccnc1=S
-2.4200001	OCHEM	2	1	C[NH2+]c1ccc[n+](O)c1	CNc1ccc[n+](O)c1,C[NH2+]c1ccc[n+]([O-])c1	mol32811	CNc1ccc[n+]([O-])c1
10.99	OCHEM	1	0	C[C@@H]1CCC[C@@H](C)[NH2+]1	C[C@@H]1CCC[C@@H](C)N1	mol32812	CC1CCCC(C)N1
10.16	OCHEM	1	0	CN[C@@H]1CCCC[C@@H]1[OH2+],C[NH2+][C@@H]1CCCC[C@@H]1O	CN[C@@H]1CCCC[C@@H]1O	mol32813	CNC1CCCCC1O
10.095	OCHEM	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](O)C2,CN1[C@@H]2CC[C@H]1C[C@@H]([OH2+])C2	CN1[C@@H]2CC[C@H]1C[C@@H](O)C2	mol32814	CN1C2CCC1CC(O)C2
8.1000004	OCHEM	1	0	CN(C)C=[NH+]c1ccc(Br)cc1	CN(C)C=Nc1ccc(Br)cc1	mol32815	CN(C)C=Nc1ccc(Br)cc1
8.10000038146973	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc(Br)cc1	CN(C)C=Nc1ccc(Br)cc1	mol32815	CN(C)C=Nc1ccc(Br)cc1
6.8499999	OCHEM	1	0	CN(C)C=[NH+]c1ccccc1Cl	CN(C)C=Nc1ccccc1Cl	mol32816	CN(C)C=Nc1ccccc1Cl
6.71	OCHEM	1	0	CN(C)C=[NH+]c1ccc([N+](=O)[O-])cc1	CN(C)C=Nc1ccc([N+](=O)[O-])cc1	mol32817	CN(C)C=Nc1ccc([N+](=O)[O-])cc1
6.71000003814697	QSARToolbox	1	0	CN(C)C=[NH+]c1ccc([N+](=O)[O-])cc1	CN(C)C=Nc1ccc([N+](=O)[O-])cc1	mol32817	CN(C)C=Nc1ccc([N+](=O)[O-])cc1
9.0	OCHEM	1	0	CN(C)C=[NH+]c1ccccc1	CN(C)C=Nc1ccccc1	mol32818	CN(C)C=Nc1ccccc1
10.405	OCHEM	0	-1	CN1[C@@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H](O)C2,C[NH+]1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H](O)C2,CN1[C@@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]([O-])C2	mol32819	CN1C2CCC1C(C(=O)O)C(O)C2
10.1	OCHEM	1	0	C[C@@H]1C[C@H]2CCC[C@H]2[NH+]1C	C[C@@H]1C[C@H]2CCC[C@H]2N1C	mol32820	CC1CC2CCCC2N1C
10.51	OCHEM	1	0	C[C@@H]1CCC[C@H]([NH+](C)C)C1	C[C@@H]1CCC[C@H](N(C)C)C1	mol32821	CC1CCCC(N(C)C)C1
7.6100001	OCHEM	1	0	CC(C)([NH3+])C(N)=S	CC(C)(N)C(N)=S	mol15958	CC(C)(N)C(N)=S
5.2600002	OCHEM	1	0	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32822	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.8199999332428	QSARToolbox	1	0	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32822	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
6.2199998	OCHEM	1	0	CCCCCC[NH+]=Cc1c(C)cnc(C)c1O,CCCCCCN=Cc1c(C)c[nH+]c(C)c1O,CCCCCC[NH+]=Cc1c(C)c[nH+]c(C)c1[O-]	CCCCCCN=Cc1c(C)cnc(C)c1O,CCCCCCN=Cc1c(C)c[nH+]c(C)c1[O-],CCCCCC[NH+]=Cc1c(C)cnc(C)c1[O-]	mol32823	CCCCCCN=Cc1c(C)cnc(C)c1O
7.2399998	OCHEM	1	0	C=C[C@]1([OH2+])CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@]1(O)C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol32824	C=CC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
9.0	OCHEM	1	0	COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1,COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1	COc1ccccc1C(=NCCCN(C)C)c1ccccc1	mol32825	COc1ccccc1C(=NCCCN(C)C)c1ccccc1
4.61999988555908	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1	COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1,COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1	mol32825	COc1ccccc1C(=NCCCN(C)C)c1ccccc1
9.0500002	OCHEM	1	0	CN[C@@]1(C)C[C@H]1[NH2+]C,CN[C@@H]1C[C@]1(C)[NH2+]C	CN[C@@H]1C[C@]1(C)NC	mol32826	CNC1CC1(C)NC
9.0600004	OCHEM	1	0	C[C@@]1(N)C[C@H]1[NH3+],C[C@@]1([NH3+])C[C@H]1N	C[C@@]1(N)C[C@H]1N	mol32827	CC1(N)CC1N
9.0299997	OCHEM	1	0	C[C@]1(N)C[C@@]1(C)[NH3+]	C[C@]1(N)C[C@@]1(C)N	mol32828	CC1(N)CC1(C)N
12.02	OCHEM	1	0	C1CNCCSCC[NH2+]C1	C1CNCCSCCNC1	mol12968	C1CNCCSCCNC1
9.9099998	OCHEM	1	0	CCN(CC)[C@H]1CCC[C@@H]1[NH+](C)C,CC[NH+](CC)[C@H]1CCC[C@@H]1N(C)C	CCN(CC)[C@H]1CCC[C@@H]1N(C)C	mol32829	CCN(CC)C1CCCC1N(C)C
10.08	OCHEM	1	0	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1[NH3+]	N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N	mol32830	NC1CC2CCCCC2CC1N
4.9000001	OCHEM	0	-1	O=S(=O)(Nc1ccc(F)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(F)cc1)C(F)(F)F	mol32831	O=S(=O)(Nc1ccc(F)cc1)C(F)(F)F
5.5	OCHEM	0	-1	O=S(=O)(Nc1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F	mol32832	O=S(=O)(Nc1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F
5.0999999	OCHEM	0	-1	CSc1ccc(NS(=O)(=O)C(F)(F)F)cc1	CSc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol32833	CSc1ccc(NS(=O)(=O)C(F)(F)F)cc1
4.5999999	OCHEM	0	-1	O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F	O=S(=O)([N-]c1ccc(OC(F)(F)F)cc1)C(F)(F)F	mol32834	O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F
7.22	OCHEM	0	-1	CC[C@@H](C)c1cc(C=C(C#N)C#N)cc([C@@H](C)CC)c1O,CC[C@@H](C)c1cc(C=C(C#N)C#[NH+])cc([C@@H](C)CC)c1[O-]	CC[C@@H](C)c1cc(C=C(C#N)C#N)cc([C@@H](C)CC)c1[O-]	mol32835	CC[C@@H](C)c1cc(C=C(C#N)C#N)cc([C@@H](C)CC)c1O
4.5	OCHEM	1	0	[NH3+]c1ccc2nc(C(F)(F)F)[nH]c2c1,Nc1ccc2[nH+]c(C(F)(F)F)[nH]c2c1	Nc1ccc2nc(C(F)(F)F)[nH]c2c1	mol32836	Nc1ccc2nc(C(F)(F)F)[nH]c2c1
8.8	OCHEM	0	-1	FC(F)(F)c1nc2ccccc2[nH]1	FC(F)(F)c1nc2ccccc2[n-]1	mol26475	FC(F)(F)c1nc2ccccc2[nH]1
3.9	AttenGpKa training set	1	0	FC(F)(F)c1[nH]c2ccccc2[nH+]1	FC(F)(F)c1nc2ccccc2[nH]1	mol26475	FC(F)(F)c1nc2ccccc2[nH]1
7.2	OCHEM	0	-1	N#Cc1ccc2[nH]c(C(F)(F)F)nc2c1	N#Cc1ccc2[n-]c(C(F)(F)F)nc2c1	mol32837	N#Cc1ccc2[nH]c(C(F)(F)F)nc2c1
8.4	OCHEM	-1	-2	O=C(O)c1ccc2nc(C(F)(F)F)[n-]c2c1,O=C([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1	O=C([O-])c1ccc2nc(C(F)(F)F)[n-]c2c1	mol32838	O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1
7.23	OCHEM	0	-1	Oc1cc(Cl)cc(Cl)c1Cl	[O-]c1cc(Cl)cc(Cl)c1Cl	mol30635	Oc1cc(Cl)cc(Cl)c1Cl
7.23000001907349	QSARToolbox	0	-1	Oc1cc(Cl)cc(Cl)c1Cl	[O-]c1cc(Cl)cc(Cl)c1Cl	mol30635	Oc1cc(Cl)cc(Cl)c1Cl
6.826666667	AttenGpKa training set	0	-1	Oc1cc(Cl)cc(Cl)c1Cl	[O-]c1cc(Cl)cc(Cl)c1Cl	mol30635	Oc1cc(Cl)cc(Cl)c1Cl
6.89	OCHEM	0	-1	CC(C)(C)c1cc(C=C[N+](=O)[O-])cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=C[N+](=O)[O-])cc(C(C)(C)C)c1[O-]	mol32839	CC(C)(C)c1cc(C=C[N+](=O)[O-])cc(C(C)(C)C)c1O
6.98	OCHEM	0	-1	CCc1cc(C=C(C#N)C#N)cc(CC)c1O,CCc1cc(C=C(C#N)C#[NH+])cc(CC)c1[O-]	CCc1cc(C=C(C#N)C#N)cc(CC)c1[O-]	mol32840	CCc1cc(C=C(C#N)C#N)cc(CC)c1O
6.84	OCHEM	0	-1	CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=C(C#N)C#[NH+])cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1[O-]	mol32841	CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
6.91	OCHEM	0	-1	Cc1cc(C=C(C#N)C#N)cc(C)c1O,Cc1cc(C=C(C#N)C#[NH+])cc(C)c1[O-]	Cc1cc(C=C(C#N)C#N)cc(C)c1[O-]	mol32842	Cc1cc(C=C(C#N)C#N)cc(C)c1O
7.04	OCHEM	0	-1	N#CC(C#N)=Cc1ccc(O)cc1,N#CC(C#[NH+])=Cc1ccc([O-])cc1	N#CC(C#N)=Cc1ccc([O-])cc1	mol32843	N#CC(C#N)=Cc1ccc(O)cc1
6.94000005722046	QSARToolbox	0	-1	N#CC(C#N)=Cc1ccc(O)cc1,N#CC(C#[NH+])=Cc1ccc([O-])cc1	N#CC(C#N)=Cc1ccc([O-])cc1	mol32843	N#CC(C#N)=Cc1ccc(O)cc1
7.06	OCHEM	0	-1	CC(C)c1cc(C=C(C#N)C#N)cc(C(C)C)c1O,CC(C)c1cc(C=C(C#N)C#[NH+])cc(C(C)C)c1[O-]	CC(C)c1cc(C=C(C#N)C#N)cc(C(C)C)c1[O-]	mol32844	CC(C)c1cc(C=C(C#N)C#N)cc(C(C)C)c1O
7.73	OCHEM	0	-1	CC(C)(C)c1cc(C=C(C#N)C(N)=O)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=C(C#[NH+])C(N)=O)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(C=C(C#N)C([NH-])=O)cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C=C(C#N)C(N)=O)cc(C(C)(C)C)c1[O-]	mol32845	CC(C)(C)c1cc(C=C(C#N)C(N)=O)cc(C(C)(C)C)c1O
4.43	OCHEM	0	-1	CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol32846	CCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.5	OCHEM	0	-1	Cc1ccccc1NC(=O)c1ccccc1O	Cc1ccccc1NC(=O)c1ccccc1[O-],Cc1ccccc1[N-]C(=O)c1ccccc1O	mol32847	Cc1ccccc1NC(=O)c1ccccc1O
4.8	OCHEM	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30765	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.7	AttenGpKa training set	0	-1	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30765	CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.77	OCHEM	0	-1	CC(C)(C)c1cc(C=C(C#[NH+])S(C)(=O)=O)cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1[O-]	mol32848	CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O
9.94999999999999	OCHEM	0	-1	CC(C)(C)c1cc(C=CC#[NH+])cc(C(C)(C)C)c1[O-],CC(C)(C)c1cc(C=CC#N)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C=CC#N)cc(C(C)(C)C)c1[O-]	mol32849	CC(C)(C)c1cc(C=CC#N)cc(C(C)(C)C)c1O
8.28	OCHEM	0	-1	Cc1c(Br)cc(O)cc1Br	Cc1c(Br)cc([O-])cc1Br	mol30834	Cc1c(Br)cc(O)cc1Br
4.9	OCHEM	0	-1	COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1	COc1ccc([N-]C(=O)c2cc(Cl)cc(Cl)c2O)cc1,COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	mol32850	COc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1
4.9	OCHEM	0	-1	Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1	Cc1ccc([N-]C(=O)c2cc(Cl)cc(Cl)c2O)cc1,Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	mol32851	Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1
4.7	OCHEM	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1[O-],O=C([N-]c1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1O	mol32852	O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1O
4.0	OCHEM	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1O	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1[O-],O=C([N-]c1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1O	mol32853	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1O
5.8	OCHEM	0	-1	CC(C)(C)c1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O	CC(C)(C)c1cc(Cl)cc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)c1O,CC(C)(C)c1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-]	mol32855	CC(C)(C)c1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O
5.8	OCHEM	0	-1	FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1	FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[n-]1	mol32856	FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
5.3	OCHEM	0	-1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[n-]1	mol32857	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1
6.2	OCHEM	0	-1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[n-]1	mol32858	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1
5.6	OCHEM	0	-1	FC(F)(F)c1nc2c(Cl)c(Cl)cc(Cl)c2[nH]1	FC(F)(F)c1nc2c(Cl)c(Cl)cc(Cl)c2[n-]1	mol32859	FC(F)(F)c1nc2c(Cl)c(Cl)cc(Cl)c2[nH]1
7.0	OCHEM	0	-1	FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1	FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[n-]1	mol32860	FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1
4.1	OCHEM	0	-1	O=[N+]([O-])c1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl	O=[N+]([O-])c1c(Cl)c(Cl)c2[n-]c(C(F)(F)F)nc2c1Cl	mol32861	O=[N+]([O-])c1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
3.4	OCHEM	0	-1	O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc2c1Cl	O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[n-]c(C(F)(F)F)nc2c1Cl	mol32862	O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc2c1Cl
7.0	OCHEM	0	-1	Cc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl	Cc1c(Cl)cc2[n-]c(C(F)(F)F)nc2c1Cl	mol32863	Cc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl
5.0	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[n-]c2c1	mol32864	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1
5.5	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1	O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[n-]c2c1	mol32865	O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
6.8	OCHEM	0	-1	O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)nc12	O=[N+]([O-])c1cccc2[n-]c(C(F)(F)F)nc12	mol32866	O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)nc12
4.11	OCHEM	0	-1	CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1	CC(C)(C)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	mol30764	CC(C)(C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
7.3	OCHEM	0	-1	FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1	FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[n-]1	mol32867	FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1
5.0	OCHEM	0	-1	O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]	O=[N+]([O-])c1cc2nc(C(F)(F)F)[n-]c2cc1[N+](=O)[O-]	mol32868	O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]
8.0	OCHEM	0	-1	FC(F)(F)c1nc2cc(Cl)ccc2[nH]1	FC(F)(F)c1nc2cc(Cl)ccc2[n-]1	mol32869	FC(F)(F)c1nc2cc(Cl)ccc2[nH]1
6.02	OCHEM	0	-1	O=[N+]([O-])c1c(Cl)ccc2[nH]nnc12	O=[N+]([O-])c1c(Cl)ccc2[n-]nnc12	mol26500	O=[N+]([O-])c1c(Cl)ccc2[nH]nnc12
8.3	OCHEM	0	-1	Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl	Cc1cc2[n-]c(C(F)(F)F)nc2cc1Cl	mol32870	Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl
6.0	OCHEM	0	-1	O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1Cl	O=[N+]([O-])c1cc2nc(C(F)(F)F)[n-]c2cc1Cl	mol32871	O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1Cl
6.32	OCHEM	0	-1	O=[N+]([O-])c1ccc2[nH]nnc2c1	O=[N+]([O-])c1ccc2[n-]nnc2c1	mol26432	O=[N+]([O-])c1ccc2[nH]nnc2c1
6.3	OCHEM	0	-1	O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12	O=[N+]([O-])c1cc(Cl)cc2[n-]c(C(F)(F)F)nc12	mol32872	O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12
8.9	OCHEM	0	-1	Cc1ccc2nc(C(F)(F)F)[nH]c2c1	Cc1ccc2nc(C(F)(F)F)[n-]c2c1	mol32873	Cc1ccc2nc(C(F)(F)F)[nH]c2c1
5.3	OCHEM	0	-1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[n-]1	mol32874	FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1
8.67	OCHEM	0	-1	CCOC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O	[CH2-]C(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)OCC,CCOC(=O)C(=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(C)=O	mol32875	CCOC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O
7.51	OCHEM	0	-1	CCOC(=O)C(C#[NH+])=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1,CCOC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	CCOC(=O)C(C#N)=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol32876	CCOC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
7.45	OCHEM	0	-1	COC(=O)C(C#[NH+])=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1,COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1	mol32877	COC(=O)C(C#N)=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
6.1999998	OCHEM	0	-1	CCOc1ccc(NS(=O)(=O)C(F)(F)F)cc1	CCOc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol32878	CCOc1ccc(NS(=O)(=O)C(F)(F)F)cc1
5.6999998	OCHEM	0	-1	CC(C)(C)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CC(C)(C)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol32879	CC(C)(C)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
6.6999998	OCHEM	0	-1	CN(C)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CN(C)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol32880	CN(C)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
4.3	OCHEM	0	-1	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol28263	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
2.88	AttenGpKa training set	0	-1	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	[S-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol28263	Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7.8	OCHEM	-1	-2	CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1,CC(C)(c1ccc([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1	CC(C)(c1ccc([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1	mol32881	CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
7.5	OCHEM	0	-1	CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	CC(C)(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1	mol32882	CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
14.16	OCHEM	0	-1	CC#CCO	CC#CC[O-]	mol2265	CC#CCO
12.74	OCHEM	0	-1	OCCC(F)F	[O-]CCC(F)F	mol2266	OCCC(F)F
5.25	OCHEM	0	-1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol2269	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
5.13	OCHEM	0	-1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol2269	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
5.9	Baltruschat ChEMBL	0	-1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol2269	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
5.53	AttenGpKa training set	0	-1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol2269	Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
7.52	OCHEM	1	0	Clc1ccc2ns[nH+]c2c1NC1=NCCN1,Clc1ccc2[nH+]snc2c1NC1=NCCN1,Clc1ccc2nsnc2c1NC1=[NH+]CCN1	Clc1ccc2nsnc2c1NC1=NCCN1	mol2270	Clc1ccc2nsnc2c1NC1=NCCN1
8.0	Baltruschat ChEMBL	1	0	Clc1ccc2ns[nH+]c2c1NC1=NCCN1,Clc1ccc2[nH+]snc2c1NC1=NCCN1,Clc1ccc2nsnc2c1NC1=[NH+]CCN1	Clc1ccc2nsnc2c1NC1=NCCN1	mol2270	Clc1ccc2nsnc2c1NC1=NCCN1
7.9	OCHEM	1	0	CCC[NH2+][C@@H](C)C(=O)Nc1ccccc1C	CCCN[C@@H](C)C(=O)Nc1ccccc1C	mol2271	CCCN[C@@H](C)C(=O)Nc1ccccc1C
4.4	OCHEM	1	0	CCc1cc(C(N)=S)cc[nH+]1	CCc1cc(C(N)=S)ccn1	mol2275	CCc1cc(C(N)=S)ccn1
4.37	AttenGpKa training set	1	0	CCc1cc(C(N)=S)cc[nH+]1	CCc1cc(C(N)=S)ccn1	mol2275	CCc1cc(C(N)=S)ccn1
3.45	OCHEM	0	-1	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	mol2276	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
3.7	Baltruschat ChEMBL	0	-1	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	mol2276	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
10.0799999237061	QSARToolbox	-1	-2	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol2276	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
9.86	OCHEM	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
10.25	Baltruschat ChEMBL	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
9.73	AttenGpKa training set	1	0	C[NH2+][C@@H](C)[C@@H](O)c1ccccc1	CN[C@@H](C)[C@@H](O)c1ccccc1	mol2277	CN[C@@H](C)[C@@H](O)c1ccccc1
10.47	OCHEM	1	0	CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1[NH2+]2,CCOC(=O)N1CCC2(CC1)Nc1ccsc1C(N)=[NH+]2	CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2	mol2280	CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2
3.1	OCHEM	0	-1	C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	mol2282	C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
4.4	Baltruschat ChEMBL	0	-1	C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	C[C@@H](C(=O)[N-]S(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	mol2282	C[C@@H](C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
9.45	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12	CC(C)NC[C@@H](O)COc1cccc2ccccc12	mol2294	CC(C)NC[C@@H](O)COc1cccc2ccccc12
9.6	Jensen	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12	CC(C)NC[C@@H](O)COc1cccc2ccccc12	mol2294	CC(C)NC[C@@H](O)COc1cccc2ccccc12
5.98	OCHEM	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	mol2300	Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1
5.6	OCHEM	1	0	Cc1[nH+]c2c(OCc3ccccc3)cccn2c1CC#N	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N	mol2302	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
5.5	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(OCc3ccccc3)cccn2c1CC#N	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N	mol2302	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
7.28	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(OCc3ccccc3)cccn2c1CC#N	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N	mol2302	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
8.4	OCHEM	1	0	CC[NH+](CC)CCOC(=O)C1(c2ccccc2)CCCC1	CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1	mol2307	CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
10.69	OCHEM	0	-1	SC1CCCCC1	[S-]C1CCCCC1	mol2311	SC1CCCCC1
14.03	OCHEM	0	-1	N#CCCO	N#CCC[O-]	mol2316	N#CCCO
3.47	OCHEM	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1	mol2326	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
5.07	OCHEM	0	-1	O=C(O)CCCCCCc1ccccc1	O=C([O-])CCCCCCc1ccccc1	mol2353	O=C(O)CCCCCCc1ccccc1
5.69999980926514	QSARToolbox	0	-1	O=C(O)CCCCCCc1ccccc1	O=C([O-])CCCCCCc1ccccc1	mol2353	O=C(O)CCCCCCc1ccccc1
8.85	OCHEM	1	0	CC[NH+](CC)[C@@H](C)C=C(c1cccs1)c1cccs1	CCN(CC)[C@@H](C)C=C(c1cccs1)c1cccs1	mol2377	CCN(CC)[C@@H](C)C=C(c1cccs1)c1cccs1
10.06	OCHEM	1	0	C[NH2+][C@@H]1CCC[C@H]1O	CN[C@@H]1CCC[C@H]1O	mol2385	CN[C@@H]1CCC[C@H]1O
4.2	OCHEM	0	-1	CCCOc1cccc(C(=O)O)c1	CCCOc1cccc(C(=O)[O-])c1	mol2386	CCCOc1cccc(C(=O)O)c1
4.19999980926514	QSARToolbox	0	-1	CCCOc1cccc(C(=O)O)c1	CCCOc1cccc(C(=O)[O-])c1	mol2386	CCCOc1cccc(C(=O)O)c1
9.38	OCHEM	1	0	C[C@H]1CC[C@@H](O)[C@@H]([NH3+])C1	C[C@H]1CC[C@@H](O)[C@@H](N)C1	mol2387	C[C@H]1CC[C@@H](O)[C@@H](N)C1
10.56	OCHEM	1	0	C[C@@H]1CCC[C@@H]([NH3+])C1	C[C@@H]1CCC[C@@H](N)C1	mol2389	C[C@@H]1CCC[C@@H](N)C1
8.1	OCHEM	1	0	CC(C)[NH+]1CCCC(=O)[C@H](O)CCC1	CC(C)N1CCCC(=O)[C@H](O)CCC1	mol2434	CC(C)N1CCCC(=O)[C@H](O)CCC1
10.7	OCHEM	1	0	C[C@@H]1CCCC(C)(C)[NH+]1C	C[C@@H]1CCCC(C)(C)N1C	mol2437	C[C@@H]1CCCC(C)(C)N1C
10.61	OCHEM	1	0	CCCC[NH+]1CCC[C@H]1C	CCCCN1CCC[C@H]1C	mol2444	CCCCN1CCC[C@H]1C
10.76	OCHEM	1	0	C1CCC([C@@H]2CCC[NH2+]2)CC1	C1CCC([C@@H]2CCCN2)CC1	mol2445	C1CCC([C@@H]2CCCN2)CC1
9.78	OCHEM	1	0	CC[C@@H]1CCC[NH+]1C	CC[C@@H]1CCCN1C	mol2446	CC[C@@H]1CCCN1C
7.81	OCHEM	1	0	N#C[C@H]1C[NH+]2CCC1CC2	N#C[C@H]1CN2CCC1CC2	mol2470	N#C[C@H]1CN2CCC1CC2
9.4	OCHEM	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol2471	COC(=O)[C@@H]1CN2CCC1CC2
9.2	OCHEM	1	0	CC[C@H](O)C[NH+](CC)C[C@@H](O)CC	CC[C@H](O)CN(CC)C[C@@H](O)CC	mol2486	CC[C@H](O)CN(CC)C[C@@H](O)CC
10.5	OCHEM	1	0	[NH3+][C@@H]1C[C@@H]2CC[C@H]1C2	N[C@@H]1C[C@@H]2CC[C@H]1C2	mol2490	N[C@@H]1C[C@@H]2CC[C@H]1C2
8.24	OCHEM	1	0	CCCO[P@@](C)(=O)OCC[NH+](C)C	CCCO[P@@](C)(=O)OCCN(C)C	mol2493	CCCO[P@@](C)(=O)OCCN(C)C
7.77	OCHEM	1	0	CCCO[P@](C)(=O)SCC[NH+](C)C	CCCO[P@](C)(=O)SCCN(C)C	mol2494	CCCO[P@](C)(=O)SCCN(C)C
9.2	OCHEM	1	0	C[C@@H](O)C[NH+](CCO)C(C)(C)C	C[C@@H](O)CN(CCO)C(C)(C)C	mol2495	C[C@@H](O)CN(CCO)C(C)(C)C
8.35	OCHEM	1	0	C=CCC(=O)OCC[NH+]1CCCCC1	C=CCC(=O)OCCN1CCCCC1	mol2515	C=CCC(=O)OCCN1CCCCC1
5.276	OCHEM	1	0	CC[C@H]1CSC(C(C)C)=[NH+]1	CC[C@H]1CSC(C(C)C)=N1	mol2526	CC[C@H]1CSC(C(C)C)=N1
5.301	OCHEM	1	0	CC[C@H]1CSC(C)=[NH+]1	CC[C@H]1CSC(C)=N1	mol2527	CC[C@H]1CSC(C)=N1
5.67	OCHEM	1	0	CC1=[NH+]CC(C)(C)S1	CC1=NCC(C)(C)S1	mol2528	CC1=NCC(C)(C)S1
4.96	OCHEM	1	0	[NH3+]c1ccc(C2CCCCC2)cc1	Nc1ccc(C2CCCCC2)cc1	mol2535	Nc1ccc(C2CCCCC2)cc1
3.08	OCHEM	0	-1	C[P@@H](=O)O	C[P@@H](=O)[O-]	mol2555	C[P@@H](=O)O
3.79999995231628	QSARToolbox	0	-1	C[P@@H](=O)O	C[P@@H](=O)[O-]	mol2555	C[P@@H](=O)O
9.6	OCHEM	0	-1	CC(O)(C(F)(F)F)C(F)(F)F	CC([O-])(C(F)(F)F)C(F)(F)F	mol427	CC(O)(C(F)(F)F)C(F)(F)F
9.55	AttenGpKa training set	0	-1	CC(O)(C(F)(F)F)C(F)(F)F	CC([O-])(C(F)(F)F)C(F)(F)F	mol427	CC(O)(C(F)(F)F)C(F)(F)F
11.6	OCHEM	0	-1	CC(C)(O)C(F)(F)F	CC(C)([O-])C(F)(F)F	mol428	CC(C)(O)C(F)(F)F
11.6000003814697	QSARToolbox	0	-1	CC(C)(O)C(F)(F)F	CC(C)([O-])C(F)(F)F	mol428	CC(C)(O)C(F)(F)F
11.8	OCHEM	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol429	C[C@@H](O)C(F)(F)F
9.26	OCHEM	0	-1	O=C(NCCS)NCCS	O=C(NCC[S-])NCCS	mol430	O=C(NCCS)NCCS
10.0	AttenGpKa training set	0	-1	O=C(NCCS)NCCS	O=C(NCC[S-])NCCS	mol430	O=C(NCCS)NCCS
9.88	OCHEM	0	-1	SCCCCS	[S-]CCCCS	mol431	SCCCCS
11.5	QSARToolbox	-1	-2	[S-]CCCCS	[S-]CCCC[S-]	mol431	SCCCCS
9.98	AttenGpKa training set	0	-1	SCCCCS	[S-]CCCCS	mol431	SCCCCS
10.7	AttenGpKa training set	-1	-2	[S-]CCCCS	[S-]CCCC[S-]	mol431	SCCCCS
7.3	OCHEM	0	-1	FC(F)(F)CS	FC(F)(F)C[S-]	mol432	FC(F)(F)CS
9.85	OCHEM	0	-1	CC(C)(S)CO	CC(C)([S-])CO	mol451	CC(C)(S)CO
8.82	OCHEM	0	-1	[S-]Cc1cccc[nH+]1,SCc1ccccn1	[S-]Cc1ccccn1	mol455	SCc1ccccn1
8.1	OCHEM	0	-1	CC[C@@](C)(S)[C@H](N)C(=O)O,CC[C@@](C)(S)[C@H]([NH3+])C(=O)[O-],CC[C@@](C)([S-])[C@H]([NH3+])C(=O)O	CC[C@@](C)([S-])[C@H](N)C(=O)O,CC[C@@](C)(S)[C@H](N)C(=O)[O-],CC[C@@](C)([S-])[C@H]([NH3+])C(=O)[O-]	mol458	CC[C@@](C)(S)[C@H](N)C(=O)O
9.46	OCHEM	0	-1	OC[C@H](O)CS	OC[C@H](O)C[S-]	mol459	OC[C@H](O)CS
10.19	OCHEM	0	-1	OCCCS	OCCC[S-]	mol460	OCCCS
8.6	OCHEM	0	-1	N#CCCS	N#CCC[S-]	mol465	N#CCCS
3.6	OCHEM	0	-1	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1	COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1	mol473	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1
4.7	OCHEM	0	-1	C[C@H](O)CC(=O)O	C[C@H](O)CC(=O)[O-]	mol478	C[C@H](O)CC(=O)O
3.0	OCHEM	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol483	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
7.95	OCHEM	0	-1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol483	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
6.65	OCHEM	1	0	CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1	CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1	mol485	CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
9.14	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	mol486	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
4.7	OCHEM	0	-1	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21	mol488	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
4.41	AttenGpKa training set	0	-1	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21	mol488	CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
8.8	OCHEM	1	0	CC[NH+](CC)[C@H](C)C(=O)c1ccccc1	CCN(CC)[C@H](C)C(=O)c1ccccc1	mol491	CCN(CC)[C@H](C)C(=O)c1ccccc1
3.37	OCHEM	0	-1	CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CS[C@@H]21,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CS[C@@H]21,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CS[C@@H]21	CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	mol492	CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
7.65	OCHEM	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[NH+](C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	mol504	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
7.79	AttenGpKa training set	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[NH+](C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1	mol504	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
10.5	OCHEM	0	-1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
5.88	OCHEM	1	0	CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
3.13	AttenGpKa training set	1	0	CCCSc1ccc2[nH+]c(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
9.77	AttenGpKa training set	0	-1	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	CCCSc1ccc2nc(NC(=O)OC)[n-]c2c1	mol507	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1
2.41	OCHEM	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=[OH+])N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=[OH+])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol510	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
4.7	OCHEM	0	-1	CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1	CC(C)Cc1ccc([C@@H](C)C(=O)[N-]S(C)(=O)=O)cc1	mol536	CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
4.5	OCHEM	0	-1	CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1	CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1[N-]S(=O)(=O)C1CCCC1	mol537	CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1
2.46	OCHEM	0	-1	Cc1o[nH+]c(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol570	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
2.7	AttenGpKa training set	0	-1	Cc1o[nH+]c(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol570	Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
9.6	OCHEM	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol575	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
9.53999996185303	QSARToolbox	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	mol575	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
9.62	OCHEM	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
5.84	OCHEM	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
8.6	OCHEM	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
8.5	Baltruschat ChEMBL	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
10.13	Baltruschat ChEMBL	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
5.40000009536743	QSARToolbox	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
6.69999980926514	QSARToolbox	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
4.85	AttenGpKa training set	2	1	COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
8.69	AttenGpKa training set	1	0	COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1	mol585	COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
2.5	OCHEM	0	-1	O=C(O)c1cc(=O)c2ccccc2[nH]1	O=C([O-])c1cc(=O)c2ccccc2[nH]1,O=C(O)c1cc(=O)c2ccccc2[n-]1	mol586	O=C(O)c1cc(=O)c2ccccc2[nH]1
2.4	OCHEM	0	-1	CC1=[NH+]N(C(=O)CCS)[C@H](C(=O)[O-])S1,CC1=[NH+]N(C(=O)CC[S-])[C@H](C(=O)O)S1,CC1=NN(C(=O)CCS)[C@H](C(=O)O)S1	CC1=NN(C(=O)CCS)[C@H](C(=O)[O-])S1,CC1=[NH+]N(C(=O)CC[S-])[C@H](C(=O)[O-])S1,CC1=NN(C(=O)CC[S-])[C@H](C(=O)O)S1	mol589	CC1=NN(C(=O)CCS)[C@H](C(=O)O)S1
5.0	OCHEM	0	-1	COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C	COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc1)C(=O)C2(C)C	mol595	COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
10.0	OCHEM	0	-1	C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	C[C@@]12CC[C@H]3c4ccc([O-])cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	mol603	C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O
3.76	OCHEM	1	0	COc1ccc(Cl)cc1C(=[OH+])NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=[OH+])NC2CCCCC2)cc1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	mol613	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
5.3	Baltruschat ChEMBL	0	-1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	mol613	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
5.2	OCHEM	0	-1	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1	mol617	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
4.59	OCHEM	0	-1	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1	mol617	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
4.35	OCHEM	0	-1	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1	CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1	mol617	CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
9.0	OCHEM	1	0	C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	mol619	CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
8.24	Baltruschat ChEMBL	1	0	C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1	mol619	CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
4.2	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol626	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.18	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol626	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
4.01	OCHEM	0	-1	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1	C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1	mol626	C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
8.35	OCHEM	1	0	CCC[NH+](CCC)CCc1ccc(O)c2c1CC(=O)N2	CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2,CCC[NH+](CCC)CCc1ccc([O-])c2c1CC(=O)N2	mol629	CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
10.2	OCHEM	0	-1	CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2,CCC[NH+](CCC)CCc1ccc([O-])c2c1CC(=O)N2	CCCN(CCC)CCc1ccc([O-])c2c1CC(=O)N2	mol629	CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
9.45	OCHEM	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
9.52	AvLiLuMoVe	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
9.5	Jensen	1	0	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	mol98	CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
9.3	OCHEM	1	0	CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@H](O)c1ccc([O-])c(CO)c1	mol633	CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
5.6	OCHEM	0	-1	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3[nH+]2)c1,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	mol635	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
15.86	Baltruschat ChEMBL	-1	-2	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	CC(C)([O-])c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1	mol635	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
10.66	OCHEM	1	0	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@]([NH3+])(C3)C2	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](N)(C3)C2	mol636	C[C@]12CC3CC(N)(C1)C[C@@](C)(C3)C2
4.2	OCHEM	0	-1	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1	CCOC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1	mol644	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
3.4	OCHEM	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	mol646	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
3.63000011444092	QSARToolbox	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	mol646	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
3.63	AttenGpKa training set	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	mol646	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
4.72	OCHEM	0	-1	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1	COCCOc1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)nc(OC)n1	mol647	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1
15.8	OCHEM	0	-1	C/C=C/CO	C/C=C/C[O-]	mol649	C/C=C/CO
5.81	OCHEM	1	0	C[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1	CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1	mol652	CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
7.39	OCHEM	0	-1	CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1	CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1	mol652	CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
6.49	AttenGpKa training set	1	0	C[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1	CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1	mol652	CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
6.2	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.76	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.3	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.5	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
5.05	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.8	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
14.98	OCHEM	0	-1	CCOCCO	CCOCC[O-]	mol656	CCOCCO
5.28	OCHEM	0	-1	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol657	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
4.37	OCHEM	0	-1	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1	COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C(F)(F)F)n1	mol662	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
1.9	OCHEM	1	0	COc1[nH+]n(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C	COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C	mol663	COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C
10.48	OCHEM	0	-1	O[C@@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-][C@@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol664	O[C@@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
10.52	OCHEM	0	-1	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol665	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
10.5200004577637	QSARToolbox	0	-1	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol665	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
10.6	AttenGpKa training set	0	-1	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol665	OC(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
5.3	OCHEM	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl	[O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl	mol666	OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl
3.44	OCHEM	0	-1	COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol675	COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
8.8	OCHEM	0	-1	O=C(CNC(=O)c1ccccc1)NO	O=C(CNC(=O)c1ccccc1)N[O-]	mol679	O=C(CNC(=O)c1ccccc1)NO
8.80000019073486	QSARToolbox	0	-1	O=C(CNC(=O)c1ccccc1)NO	O=C(CNC(=O)c1ccccc1)N[O-]	mol679	O=C(CNC(=O)c1ccccc1)NO
6.7	OCHEM	0	-1	O=C1C[C@H](S)C(=O)N1	O=C1C[C@H]([S-])C(=O)N1	mol686	O=C1C[C@H](S)C(=O)N1
4.35	OCHEM	0	-1	COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	COC(=O)c1ccc(C[N-]S(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol688	COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
3.8	OCHEM	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
3.64000010490417	QSARToolbox	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
3.47	AttenGpKa training set	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol692	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
9.9	OCHEM	-1	-2	CC(=O)N[C@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@H](C(=O)[O-])C(C)(C)[S-]	mol694	CC(=O)N[C@H](C(=O)O)C(C)(C)S
9.89999961853027	QSARToolbox	-1	-2	CC(=O)N[C@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@H](C(=O)[O-])C(C)(C)[S-]	mol694	CC(=O)N[C@H](C(=O)O)C(C)(C)S
4.6	OCHEM	0	-1	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1	COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2C(=O)N(C)C)n1	mol698	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
6.28	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.55	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.2	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.15	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
9.97	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.59999990463257	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.80000019073486	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.01999998092651	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.11	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.37	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
3.7	OCHEM	0	-1	CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	CCOC(=O)c1cnn(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol716	CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
4.0	OCHEM	0	-1	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	CCS(=O)(=O)c1cccnc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol718	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
3.62	OCHEM	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	mol743	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
2.94	OCHEM	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)O	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)[O-]	mol766	CCCCP(=O)(CCCC)[C@@](C)(O)C(=O)O
4.39	OCHEM	0	-1	O=C(O)c1ccc(C2CCCCC2)cc1	O=C([O-])c1ccc(C2CCCCC2)cc1	mol806	O=C(O)c1ccc(C2CCCCC2)cc1
5.57	OCHEM	0	-1	COC(=O)[C@@H]([C@H](C(=O)O)C(C)(C)C)C(C)(C)C	COC(=O)[C@@H]([C@H](C(=O)[O-])C(C)(C)C)C(C)(C)C	mol810	COC(=O)[C@@H]([C@H](C(=O)O)C(C)(C)C)C(C)(C)C
2.85	OCHEM	0	-1	CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC	CCCC[C@@H](CC)COP(=O)([O-])OC[C@H](CC)CCCC	mol843	CCCC[C@@H](CC)COP(=O)(O)OC[C@H](CC)CCCC
9.43	OCHEM	1	0	C[C@H]([NH3+])CO	C[C@H](N)CO	mol880	C[C@H](N)CO
9.4	OCHEM	1	0	C[C@@H](O)C[NH+](C[C@@H](C)O)C(C)(C)C	C[C@@H](O)CN(C[C@@H](C)O)C(C)(C)C	mol885	C[C@@H](O)CN(C[C@@H](C)O)C(C)(C)C
9.4	OCHEM	1	0	C[C@@H](O)C[NH2+]CCO	C[C@@H](O)CNCCO	mol898	C[C@@H](O)CNCCO
10.0	OCHEM	1	0	CC(C)[NH2+]C[C@@H](C)O	CC(C)NC[C@@H](C)O	mol899	CC(C)NC[C@@H](C)O
8.79	OCHEM	1	0	C=CC[NH+](C)CC=C	C=CCN(C)CC=C	mol903	C=CCN(C)CC=C
10.11	OCHEM	1	0	C=CC[NH2+]C	C=CCNC	mol904	C=CCNC
10.64	OCHEM	1	0	CC[C@H](C)C[NH3+]	CC[C@H](C)CN	mol907	CC[C@H](C)CN
9.3	OCHEM	1	0	CCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCN(C[C@@H](C)O)C[C@@H](C)O	mol912	CCCCN(C[C@@H](C)O)C[C@@H](C)O
10.57	OCHEM	1	0	CCC[C@@H](C)[NH+](C)C	CCC[C@@H](C)N(C)C	mol916	CCC[C@@H](C)N(C)C
2.97	OCHEM	0	-1	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol923	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
2.97000002861023	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol923	Cc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
9.0	OCHEM	1	0	CCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol928	CCCCCN(C[C@@H](C)O)C[C@@H](C)O
9.14	OCHEM	1	0	C/C(=N\O)C(C)(C)CCC[NH3+],C/C(=[NH+]\O)C(C)(C)CCCN	C/C(=N\O)C(C)(C)CCCN,C/C(=N\[O-])C(C)(C)CCC[NH3+]	mol934	C/C(=N\O)C(C)(C)CCCN
8.5	OCHEM	1	0	CCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol935	CCCCCCN(C[C@@H](C)O)C[C@@H](C)O
10.67	OCHEM	1	0	CCCCC[C@@H](C)[NH3+]	CCCCC[C@@H](C)N	mol937	CCCCC[C@@H](C)N
10.28	OCHEM	1	0	CC(C)CCC[C@H](C)[NH3+]	CC(C)CCC[C@H](C)N	mol939	CC(C)CCC[C@H](C)N
7.7	OCHEM	1	0	CCCC[C@@H](CC)CO[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCC[C@@H](CC)CON(C[C@@H](C)O)C[C@@H](C)O	mol940	CCCC[C@@H](CC)CON(C[C@@H](C)O)C[C@@H](C)O
10.82	OCHEM	1	0	CCCCC[C@@H](C)[NH2+]C	CCCCC[C@@H](C)NC	mol941	CCCCC[C@@H](C)NC
10.49	OCHEM	1	0	CCCCCC[C@@H](C)[NH3+]	CCCCCC[C@@H](C)N	mol943	CCCCCC[C@@H](C)N
9.12	OCHEM	1	0	C/C(=N\O)C(C)(C)CCCCC[NH3+],C/C(=[NH+]\O)C(C)(C)CCCCCN	C/C(=N\[O-])C(C)(C)CCCCC[NH3+],C/C(=N\O)C(C)(C)CCCCCN	mol944	C/C(=N\O)C(C)(C)CCCCCN
9.85	OCHEM	1	0	CCCCC[C@H](O)C(C)(C)[NH3+]	CCCCC[C@H](O)C(C)(C)N	mol945	CCCCC[C@H](O)C(C)(C)N
8.3	OCHEM	1	0	CCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol946	CCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O
11.01	OCHEM	1	0	CCCCCCCC[NH2+]CCCCCCCC	CCCCCCCCNCCCCCCCC	mol947	CCCCCCCCNCCCCCCCC
11.1000003814697	QSARToolbox	1	0	CCCCCCCC[NH2+]CCCCCCCC	CCCCCCCCNCCCCCCCC	mol947	CCCCCCCCNCCCCCCCC
9.49	OCHEM	1	0	[NH3+][C@H]1CCCC[C@@H]1Cl	N[C@H]1CCCC[C@@H]1Cl	mol954	N[C@H]1CCCC[C@@H]1Cl
9.39	OCHEM	1	0	C[C@H]1CCC[C@@H](O)[C@@H]1[NH3+]	C[C@H]1CCC[C@@H](O)[C@@H]1N	mol956	C[C@H]1CCC[C@@H](O)[C@@H]1N
10.48	OCHEM	1	0	C[C@H]1CC[C@@H]([NH3+])CC1	C[C@H]1CC[C@@H](N)CC1	mol957	CC1CCC(N)CC1
10.14	OCHEM	1	0	C[C@@H]([NH3+])CC1CCCCC1	C[C@@H](N)CC1CCCCC1	mol959	C[C@@H](N)CC1CCCCC1
9.85	OCHEM	1	0	C[NH2+][C@H]1CCCC[C@@H]1Cl	CN[C@H]1CCCC[C@@H]1Cl	mol960	CN[C@H]1CCCC[C@@H]1Cl
10.32	OCHEM	1	0	C[NH+](C)[C@@H]1CCCC[C@H]1O	CN(C)[C@@H]1CCCC[C@H]1O	mol962	CN(C)[C@@H]1CCCC[C@H]1O
10.52	OCHEM	1	0	C[NH2+][C@H](C)CC1CCCCC1	CN[C@H](C)CC1CCCCC1	mol963	CN[C@H](C)CC1CCCCC1
11.09	OCHEM	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol964	CC[C@H](C)CNC1CCCCC1
10.42	OCHEM	1	0	[NH3+][C@@H]1C=CCCC1	N[C@@H]1C=CCCC1	mol968	N[C@@H]1C=CCCC1
10.37	OCHEM	1	0	CC1=CCCC[C@@H]1[NH3+]	CC1=CCCC[C@@H]1N	mol969	CC1=CCCC[C@@H]1N
4.31	OCHEM	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
4.30000019073486	QSARToolbox	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
4.30999994277954	QSARToolbox	1	0	C[NH+](C)c1ccccc1Br	CN(C)c1ccccc1Br	mol981	CN(C)c1ccccc1Br
4.35	OCHEM	0	-1	Cc1ccccc1CC(=O)O	Cc1ccccc1CC(=O)[O-]	mol1113	Cc1ccccc1CC(=O)O
4.34999990463257	QSARToolbox	0	-1	Cc1ccccc1CC(=O)O	Cc1ccccc1CC(=O)[O-]	mol1113	Cc1ccccc1CC(=O)O
4.3	AttenGpKa training set	0	-1	Cc1ccccc1CC(=O)O	Cc1ccccc1CC(=O)[O-]	mol1113	Cc1ccccc1CC(=O)O
9.7	OCHEM	0	-1	C[C@@H]([NH3+])Cc1ccc([O-])cc1,C[C@@H](N)Cc1ccc(O)cc1	C[C@@H](N)Cc1ccc([O-])cc1	mol1124	C[C@@H](N)Cc1ccc(O)cc1
9.1	OCHEM	1	0	C[NH+]1CCCCC(=O)[C@H](O)CCCC1	CN1CCCCC(=O)[C@H](O)CCCC1	mol1224	CN1CCCCC(=O)[C@H](O)CCCC1
8.18	OCHEM	1	0	CC[C@@H]1C[NH+]1CC	CC[C@@H]1CN1CC	mol1226	CC[C@@H]1C[N@]1CC
7.6	OCHEM	1	0	CC(C)(C)[NH+]1CCCC(=O)[C@H](O)CCC1	CC(C)(C)N1CCCC(=O)[C@H](O)CCC1	mol1231	CC(C)(C)N1CCCC(=O)[C@H](O)CCC1
9.2	OCHEM	1	0	CC[NH+]1CCCC(=O)[C@H](O)CCC1	CCN1CCCC(=O)[C@H](O)CCC1	mol1233	CCN1CCCC(=O)[C@H](O)CCC1
9.2	OCHEM	1	0	C[NH+]1CCCC(=O)[C@H](O)CCC1	CN1CCCC(=O)[C@H](O)CCC1	mol1234	CN1CCCC(=O)[C@H](O)CCC1
10.7	OCHEM	1	0	CCCC[NH+]1CCCC[C@H]1C	CCCCN1CCCC[C@H]1C	mol1239	CCCCN1CCCC[C@H]1C
10.66	OCHEM	1	0	CC[NH+]1CCCC[C@H]1C	CCN1CCCC[C@H]1C	mol1242	CCN1CCCC[C@H]1C
10.9	OCHEM	1	0	CCC[C@@H]1CCCC[NH2+]1	CCC[C@@H]1CCCCN1	mol1255	CCC[C@@H]1CCCCN1
11.0	OCHEM	1	0	CCC[C@@H]1CCCC[NH2+]1	CCC[C@@H]1CCCCN1	mol1255	CCC[C@@H]1CCCCN1
10.18	OCHEM	1	0	C[C@H]1CC[NH+](C)C(C)(C)C1	C[C@H]1CCN(C)C(C)(C)C1	mol1256	C[C@H]1CCN(C)C(C)(C)C1
10.2	OCHEM	1	0	C[C@@H]1CCC[NH+]1C	C[C@@H]1CCCN1C	mol1303	C[C@@H]1CCCN1C
10.43	OCHEM	1	0	CC[C@@H]1CCC[NH2+]1	CC[C@@H]1CCCN1	mol1304	CC[C@@H]1CCCN1
9.78	OCHEM	1	0	CCC[C@@H]1CCC[NH+]1C	CCC[C@@H]1CCCN1C	mol1308	CCC[C@@H]1CCCN1C
6.68	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol1328	CCC(=O)C(C[C@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1
6.4	OCHEM	1	0	CCOP(=O)(C[NH+](CC)CC)OCC	CCOP(=O)(CN(CC)CC)OCC	mol1440	CCOP(=O)(CN(CC)CC)OCC
7.77	OCHEM	1	0	CCO[P@](C)(=O)SCC[NH+](C)C	CCO[P@](C)(=O)SCCN(C)C	mol1445	CCO[P@](C)(=O)SCCN(C)C
9.55	OCHEM	1	0	C[NH2+]CCCCO	CNCCCCO	mol1446	CNCCCCO
9.1	OCHEM	1	0	CC[C@H](O)C[NH+](CC)CCO	CC[C@H](O)CN(CC)CCO	mol1447	CC[C@H](O)CN(CC)CCO
10.55	OCHEM	1	0	CC[C@@H](C)C[C@@H](C)[NH3+]	CC[C@@H](C)C[C@@H](C)N	mol1453	CC[C@@H](C)C[C@@H](C)N
9.0	OCHEM	1	0	CCCCCC[NH+](CCO)C[C@@H](O)CC	CCCCCCN(CCO)C[C@@H](O)CC	mol1454	CCCCCCN(CCO)C[C@@H](O)CC
11.4	OCHEM	1	0	C[C@@H]1[C@@H](C)C(C)(C)[NH2+]C1(C)C	C[C@@H]1[C@@H](C)C(C)(C)NC1(C)C	mol1461	C[C@@H]1[C@@H](C)C(C)(C)NC1(C)C
9.92	OCHEM	-1	-2	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol1513	CC(C)NC[C@H](O)c1cc(O)cc(O)c1
9.9	Jensen	-1	-2	CC(C)NC[C@H](O)c1cc([O-])cc(O)c1,CC(C)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	CC(C)NC[C@H](O)c1cc([O-])cc([O-])c1	mol1513	CC(C)NC[C@H](O)c1cc(O)cc(O)c1
10.02	OCHEM	1	0	C[C@@H]1CCC[NH+](C)C1	C[C@@H]1CCCN(C)C1	mol1565	C[C@@H]1CCCN(C)C1
10.73	OCHEM	1	0	C[C@@H]1CC[NH2+][C@H](C)C1	C[C@@H]1CCN[C@H](C)C1	mol1566	C[C@@H]1CCN[C@H](C)C1
9.25	OCHEM	1	0	C=C1CC[NH+](C)[C@@H](C)C1	C=C1CCN(C)[C@@H](C)C1	mol1568	C=C1CCN(C)[C@@H](C)C1
9.09	OCHEM	1	0	C=C1CC[NH+](C)C[C@H]1C	C=C1CCN(C)C[C@H]1C	mol1569	C=C1CCN(C)C[C@H]1C
10.33	OCHEM	1	0	CC[NH+]1CCC[C@@H](C)C1	CCN1CCC[C@@H](C)C1	mol1571	CCN1CCC[C@@H](C)C1
10.75	OCHEM	1	0	CC(C)[C@H]1CCC[NH2+]C1	CC(C)[C@H]1CCCNC1	mol1576	CC(C)[C@H]1CCCNC1
8.37	OCHEM	1	0	C=C(C)CC(=O)O[C@@H](C)[NH+]1CCCCC1	C=C(C)CC(=O)O[C@@H](C)N1CCCCC1	mol1578	C=C(C)CC(=O)O[C@@H](C)N1CCCCC1
5.027	OCHEM	1	0	C[C@H]1C[NH+]=C(C(C)(C)C)S1	C[C@H]1CN=C(C(C)(C)C)S1	mol1624	C[C@H]1CN=C(C(C)(C)C)S1
5.36	OCHEM	1	0	CCC1=[NH+][C@@H](CC)CS1	CCC1=N[C@@H](CC)CS1	mol1626	CCC1=N[C@@H](CC)CS1
5.256	OCHEM	1	0	CC1=[NH+]C[C@H](C)S1	CC1=NC[C@H](C)S1	mol1627	CC1=NC[C@H](C)S1
5.164	OCHEM	1	0	CC(C)C1=[NH+]C[C@H](C)S1	CC(C)C1=NC[C@H](C)S1	mol1628	CC(C)C1=NC[C@H](C)S1
11.32	OCHEM	1	0	C1CC[C@@H]2C[NH2+]CC[C@H]2C1	C1CC[C@@H]2CNCC[C@H]2C1	mol1635	C1CC[C@@H]2CNCC[C@H]2C1
11.29	OCHEM	1	0	C1CC[C@H]2[NH2+]CCC[C@H]2C1	C1CC[C@H]2NCCC[C@H]2C1	mol1636	C1CC[C@H]2NCCC[C@H]2C1
9.67	OCHEM	1	0	C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2[NH2+]1	C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2N1	mol1637	C[C@@H]1C[C@H](Cl)[C@@H]2CCCC[C@@H]2N1
9.36	OCHEM	1	0	C[C@H]1C[C@H](O[N+](=O)[O-])[C@@H]2CCCC[C@H]2[NH2+]1	C[C@H]1C[C@H](O[N+](=O)[O-])[C@@H]2CCCC[C@H]2N1	mol1638	C[C@H]1C[C@H](O[N+](=O)[O-])[C@@H]2CCCC[C@H]2N1
3.56	OCHEM	1	0	COc1ccc(Cl)cc1[NH3+]	COc1ccc(Cl)cc1N	mol1651	COc1ccc(Cl)cc1N
3.55999994277954	QSARToolbox	1	0	COc1ccc(Cl)cc1[NH3+]	COc1ccc(Cl)cc1N	mol1651	COc1ccc(Cl)cc1N
3.473333333	AttenGpKa training set	1	0	COc1ccc(Cl)cc1[NH3+]	COc1ccc(Cl)cc1N	mol1651	COc1ccc(Cl)cc1N
-0.41	OCHEM	1	0	CS(=O)(=O)c1ccc([NH3+])c(Cl)c1	CS(=O)(=O)c1ccc(N)c(Cl)c1	mol1653	CS(=O)(=O)c1ccc(N)c(Cl)c1
1.44	OCHEM	1	0	[NH3+]c1cc(Br)ccc1Br	Nc1cc(Br)ccc1Br	mol1664	Nc1cc(Br)ccc1Br
1.44000005722046	QSARToolbox	1	0	[NH3+]c1cc(Br)ccc1Br	Nc1cc(Br)ccc1Br	mol1664	Nc1cc(Br)ccc1Br
3.94	OCHEM	1	0	CCOc1ccc(OCC)c([NH3+])c1	CCOc1ccc(OCC)c(N)c1	mol1670	CCOc1ccc(OCC)c(N)c1
-1.5	OCHEM	2	1	C[N+]1(CC[NH+](c2ccccc2)c2ccccc2)CCCCC1	C[N+]1(CCN(c2ccccc2)c2ccccc2)CCCCC1	mol1700	C[N+]1(CCN(c2ccccc2)c2ccccc2)CCCCC1
4.72	OCHEM	0	-1	C=CC[C@@H](C)C(=O)O	C=CC[C@@H](C)C(=O)[O-]	mol1739	C=CC[C@@H](C)C(=O)O
7.64	OCHEM	1	0	CC[C@@H]([NH3+])C(=O)OC	CC[C@@H](N)C(=O)OC	mol1741	CC[C@@H](N)C(=O)OC
3.41	OCHEM	0	-1	CCCC[P@@H](=O)O	CCCC[P@@H](=O)[O-]	mol1749	CCCC[P@@H](=O)O
3.41000008583069	QSARToolbox	0	-1	CCCC[P@@H](=O)O	CCCC[P@@H](=O)[O-]	mol1749	CCCC[P@@H](=O)O
2.86	OCHEM	0	-1	CC[C@H](Cl)C(=O)O	CC[C@H](Cl)C(=O)[O-]	mol1750	CC[C@H](Cl)C(=O)O
2.11	OCHEM	0	-1	O=C(O)CC(=O)C(Cl)Cl	O=C([O-])CC(=O)C(Cl)Cl	mol1762	O=C(O)CC(=O)C(Cl)Cl
3.29	OCHEM	0	-1	CC[P@@H](=O)O	CC[P@@H](=O)[O-]	mol1775	CC[P@@H](=O)O
3.28999996185303	QSARToolbox	0	-1	CC[P@@H](=O)O	CC[P@@H](=O)[O-]	mol1775	CC[P@@H](=O)O
4.58	OCHEM	0	-1	CC/C=C(/CC)C(=O)O	CC/C=C(/CC)C(=O)[O-]	mol1780	CC/C=C(/CC)C(=O)O
3.56	OCHEM	0	-1	CC(C)[P@@H](=O)O	CC(C)[P@@H](=O)[O-]	mol1794	CC(C)[P@@H](=O)O
3.55999994277954	QSARToolbox	0	-1	CC(C)[P@@H](=O)O	CC(C)[P@@H](=O)[O-]	mol1794	CC(C)[P@@H](=O)O
3.79	OCHEM	0	-1	C[C@@H](C(=O)O)[N+](=O)[O-]	C[C@@H](C(=O)[O-])[N+](=O)[O-]	mol1800	C[C@@H](C(=O)O)[N+](=O)[O-]
3.35	OCHEM	1	0	O=C(O)[C@H]1CCC[NH2+]C1	O=C(O)[C@H]1CCCNC1,O=C([O-])[C@H]1CCC[NH2+]C1	mol1802	O=C(O)[C@H]1CCCNC1
10.64	OCHEM	0	-1	O=C(O)[C@H]1CCCNC1,O=C([O-])[C@H]1CCC[NH2+]C1	O=C([O-])[C@H]1CCCNC1	mol1802	O=C(O)[C@H]1CCCNC1
1.99	OCHEM	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	mol1803	O=C(O)[C@H]1CCCN1
10.96	OCHEM	0	-1	O=C([O-])[C@H]1CCC[NH2+]1,O=C(O)[C@H]1CCCN1	O=C([O-])[C@H]1CCCN1	mol1803	O=C(O)[C@H]1CCCN1
8.18	OCHEM	1	0	C[C@H]1C[NH2+]1	C[C@H]1CN1	mol1804	C[C@H]1CN1
0.52	OCHEM	0	-1	O=C(O)CC(Cl)(Cl)Cl	O=C([O-])CC(Cl)(Cl)Cl	mol1808	O=C(O)CC(Cl)(Cl)Cl
2.34	OCHEM	0	-1	O=C(O)[C@H](O)C(Cl)(Cl)Cl	O=C([O-])[C@H](O)C(Cl)(Cl)Cl	mol1809	O=C(O)[C@H](O)C(Cl)(Cl)Cl
5.4	OCHEM	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol1820	O=C(O)CCCC[C@@H]1CCSS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol1820	O=C(O)CCCC[C@@H]1CCSS1
8.7	OCHEM	1	0	C[C@@H](O)C[NH+](C)CCO	C[C@@H](O)CN(C)CCO	mol1829	C[C@@H](O)CN(C)CCO
8.09	OCHEM	1	0	CC[C@@](C)(C[NH+](C)C)OC(=O)c1ccccc1	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1	mol1837	CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1
7.68	OCHEM	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCCCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1	mol1852	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1
9.52	OCHEM	1	0	CC[C@@H]([NH3+])CO	CC[C@@H](N)CO	mol1856	CC[C@@H](N)CO
8.2	OCHEM	1	0	C=CC[NH+](C[C@@H](C)O)C[C@@H](C)O	C=CCN(C[C@@H](C)O)C[C@@H](C)O	mol1859	C=CCN(C[C@@H](C)O)C[C@@H](C)O
8.9	OCHEM	1	0	CC[NH+](CCO)C[C@@H](C)O	CCN(CCO)C[C@@H](C)O	mol1864	CCN(CCO)C[C@@H](C)O
10.91	OCHEM	1	0	CC[C@@H](C)[NH2+][C@H](C)CC	CC[C@@H](C)N[C@H](C)CC	mol1885	CC[C@@H](C)N[C@H](C)CC
4.782	OCHEM	0	-1	CCC[C@H](C)C(=O)O	CCC[C@H](C)C(=O)[O-]	mol1889	CCC[C@H](C)C(=O)O
9.84	OCHEM	0	-1	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C-](CO)c1ccccc1)C2,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](C[O-])c1ccccc1)C2	mol115	CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
8.32	OCHEM	1	0	CC(=O)O[C@H](C)C[NH+](C)C	CC(=O)O[C@H](C)CN(C)C	mol1908	CC(=O)O[C@H](C)CN(C)C
5.2	OCHEM	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)cc(C)n1	mol1932	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
4.0	OCHEM	0	-1	COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol1933	COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
4.64	OCHEM	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2OCCCl)n1	mol1935	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
4.7	OCHEM	0	-1	COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1	COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)N(C)c1nc(C)nc(OC)n1	mol1936	COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
4.4	OCHEM	0	-1	COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1	COC(=O)c1cccc(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1	mol1938	COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
13.11	OCHEM	0	-1	OCC(F)F	[O-]CC(F)F	mol1941	OCC(F)F
14.2	OCHEM	0	-1	OCCF	[O-]CCF	mol1942	OCCF
14.06	AttenGpKa training set	0	-1	OCCF	[O-]CCF	mol1942	OCCF
7.9	OCHEM	0	-1	CS(=O)(=O)CCS	CS(=O)(=O)CC[S-]	mol1943	CS(=O)(=O)CCS
5.2	OCHEM	0	-1	COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	COC(=O)c1ccccc1CS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol1951	COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
3.3	OCHEM	0	-1	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	mol1952	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
2.91000008583069	QSARToolbox	0	-1	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	mol1952	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
3.265	AttenGpKa training set	0	-1	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	mol1952	CC(C)N1C(=O)c2ccccc2NS1(=O)=O
8.3	OCHEM	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol1959	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
9.7	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol1959	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
10.0	Baltruschat ChEMBL	1	0	COc1cccc([C@@]2(O)CCCC[C@@H]2C[NH+](C)C)c1	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1	mol1959	COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
6.81	OCHEM	1	0	CC(=O)NC[C@H]1CN(c2ccc([NH+]3CCOCC3)c(F)c2)C(=O)O1	CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	mol1960	CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
8.4	OCHEM	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.39999961853027	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.52000045776367	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.42000007629395	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
8.52999973297119	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
7.73000001907349	QSARToolbox	0	-1	O=C(CCl)NO	O=C(CCl)N[O-]	mol1990	O=C(CCl)NO
4.2	OCHEM	0	-1	CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1	CCOc1nc(NC)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)n1	mol1995	CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
9.88	OCHEM	0	-1	C/C=C\c1ccc(O)c(OC)c1	C/C=C\c1ccc([O-])c(OC)c1	mol1997	C/C=C\c1ccc(O)c(OC)c1
16.04	OCHEM	0	-1	CC(C)(C)CO	CC(C)(C)C[O-]	mol2003	CC(C)(C)CO
15.5	AttenGpKa training set	0	-1	CC(C)(C)CO	CC(C)(C)C[O-]	mol2003	CC(C)(C)CO
15.48	OCHEM	0	-1	OCCc1ccccc1	[O-]CCc1ccccc1	mol2006	OCCc1ccccc1
4.34	OCHEM	0	-1	O=C([O-])c1c(Cl)ccc2cc(Cl)c[nH+]c12,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12	O=C([O-])c1c(Cl)ccc2cc(Cl)cnc12	mol2007	O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
8.94	OCHEM	0	-1	C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1	mol2008	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
6.31	OCHEM	1	0	C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	mol2008	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
5.84	OCHEM	1	0	C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	mol2008	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
6.43	Baltruschat ChEMBL	1	0	C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1	C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	mol2008	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
9.38	Baltruschat ChEMBL	0	-1	C[C@@H]1C[NH+](c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1	mol2008	C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
8.94	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol2048	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
8.99	OCHEM	1	0	CCC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol2048	CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
7.6	OCHEM	1	0	CCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol2050	CCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O
10.85	OCHEM	1	0	C[NH2+]C1CCCC1	CNC1CCCC1	mol2052	CNC1CCCC1
10.36	OCHEM	1	0	CC1([NH3+])CCCCC1	CC1(N)CCCCC1	mol2054	CC1(N)CCCCC1
11.04	OCHEM	1	0	C[NH2+]C1CCCCC1	CNC1CCCCC1	mol2056	CNC1CCCCC1
11.3999996185303	QSARToolbox	1	0	C[NH2+]C1CCCCC1	CNC1CCCCC1	mol2056	CNC1CCCCC1
8.86	OCHEM	1	0	C[NH2+]C[C@H](O)c1cccc(O)c1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	mol2092	CNC[C@H](O)c1cccc(O)c1
9.8	Baltruschat ChEMBL	0	-1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	CNC[C@H](O)c1cccc([O-])c1	mol2092	CNC[C@H](O)c1cccc(O)c1
8.77	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1cccc(O)c1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	mol2092	CNC[C@H](O)c1cccc(O)c1
9.84	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1cccc([O-])c1,CNC[C@H](O)c1cccc(O)c1	CNC[C@H](O)c1cccc([O-])c1	mol2092	CNC[C@H](O)c1cccc(O)c1
8.31	OCHEM	1	0	CC[C@H]1C[NH2+]1	CC[C@H]1CN1	mol2115	CC[C@H]1CN1
8.75	OCHEM	1	0	C[NH+]1CCCC(=O)CCC1	CN1CCCC(=O)CCC1	mol2116	CN1CCCC(=O)CCC1
11.04	OCHEM	1	0	C[C@H]1CC[NH2+]C(C)(C)C1	C[C@H]1CCNC(C)(C)C1	mol2123	C[C@H]1CCNC(C)(C)C1
11.21	OCHEM	1	0	C[C@H]1CCCC(C)(C)[NH2+]1	C[C@H]1CCCC(C)(C)N1	mol2124	C[C@H]1CCCC(C)(C)N1
10.2	OCHEM	1	0	CCCC[C@@H]1CCC[NH+]1C	CCCC[C@@H]1CCCN1C	mol2136	CCCC[C@@H]1CCCN1C
10.56	OCHEM	1	0	CC[NH+]1CCC[C@H]1C	CCN1CCC[C@H]1C	mol2137	CCN1CCC[C@H]1C
8.92	OCHEM	1	0	[NH3+]C[C@H]1C=CCS1	NC[C@H]1C=CCS1	mol2140	NC[C@H]1C=CCS1
8.14	OCHEM	1	0	CCO[P@@](C)(=O)OCC[NH+](C)C	CCO[P@@](C)(=O)OCCN(C)C	mol2162	CCO[P@@](C)(=O)OCCN(C)C
4.18	OCHEM	1	0	[NH3+]c1ccc(/C=C/c2ccccc2)cc1	Nc1ccc(/C=C/c2ccccc2)cc1	mol2166	Nc1ccc(/C=C/c2ccccc2)cc1
10.8	OCHEM	1	0	CC1=C(C)C(C)(C)[NH+](C)C1(C)C	CC1=C(C)C(C)(C)N(C)C1(C)C	mol2169	CC1=C(C)C(C)(C)N(C)C1(C)C
10.5	OCHEM	1	0	CC1=C(C)C(C)(C)[NH2+]C1(C)C	CC1=C(C)C(C)(C)NC1(C)C	mol2170	CC1=C(C)C(C)(C)NC1(C)C
5.231	OCHEM	1	0	CCC1=[NH+]C[C@H](C)S1	CCC1=NC[C@H](C)S1	mol2196	CCC1=NC[C@H](C)S1
5.39	OCHEM	1	0	CC1=[NH+]C(C)(C)CS1	CC1=NC(C)(C)CS1	mol2197	CC1=NC(C)(C)CS1
9.9	OCHEM	1	0	COC(=O)[C@H]1C[C@H](C)[NH2+][C@@H]2CCCC[C@H]12	COC(=O)[C@H]1C[C@H](C)N[C@@H]2CCCC[C@H]12	mol2200	COC(=O)[C@H]1C[C@H](C)N[C@@H]2CCCC[C@H]12
10.91	OCHEM	1	0	C[C@H]1CC[C@@H]2CCCC[C@H]2[NH2+]1	C[C@H]1CC[C@@H]2CCCC[C@H]2N1	mol2201	C[C@H]1CC[C@@H]2CCCC[C@H]2N1
4.24	OCHEM	0	-1	CC(C)(C)[P@@H](=O)O	CC(C)(C)[P@@H](=O)[O-]	mol2225	CC(C)(C)[P@@H](=O)O
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)[P@@H](=O)O	CC(C)(C)[P@@H](=O)[O-]	mol2225	CC(C)(C)[P@@H](=O)O
2.46	OCHEM	0	-1	N#CC(=O)O	N#CC(=O)[O-]	mol2226	N#CC(=O)O
8.0	OCHEM	1	0	CCOCC[NH3+]	CCOCCN	mol2228	CCOCCN
3.382	OCHEM	0	-1	OC(=S)CCCCC(O)=S	[O-]C(=S)CCCCC(O)=S	mol2230	OC(=S)CCCCC(O)=S
4.352	OCHEM	0	-1	OC(=S)CCCCC(O)=S	[O-]C(=S)CCCCC(O)=S	mol2230	OC(=S)CCCCC(O)=S
3.25	QSARToolbox	0	-1	OC(=S)CCCCC(O)=S	[O-]C(=S)CCCCC(O)=S	mol2230	OC(=S)CCCCC(O)=S
3.68	OCHEM	0	-1	CC[C@@H](O)C(=O)O	CC[C@@H](O)C(=O)[O-]	mol2233	CC[C@@H](O)C(=O)O
3.53	OCHEM	0	-1	CC[C@H](S)C(=O)O	CC[C@H]([S-])C(=O)O,CC[C@H](S)C(=O)[O-]	mol2236	CC[C@H](S)C(=O)O
3.52	OCHEM	0	-1	O=C(O)[C@@H](O)CO	O=C([O-])[C@@H](O)CO	mol2237	O=C(O)[C@@H](O)CO
3.55	OCHEM	0	-1	O=C(O)[C@@H](O)CO	O=C([O-])[C@@H](O)CO	mol2237	O=C(O)[C@@H](O)CO
3.46	OCHEM	0	-1	CCC[P@@H](=O)O	CCC[P@@H](=O)[O-]	mol2240	CCC[P@@H](=O)O
3.46000003814697	QSARToolbox	0	-1	CCC[P@@H](=O)O	CCC[P@@H](=O)[O-]	mol2240	CCC[P@@H](=O)O
8.26	OCHEM	1	0	CCC(=O)O[C@H](C)C[NH+](C)C	CCC(=O)O[C@H](C)CN(C)C	mol2247	CCC(=O)O[C@H](C)CN(C)C
4.29	OCHEM	0	-1	C/C=C(/C)C(=O)O	C/C=C(/C)C(=O)[O-]	mol2256	C/C=C(/C)C(=O)O
4.3	Baltruschat ChEMBL	0	-1	C/C=C(/C)C(=O)O	C/C=C(/C)C(=O)[O-]	mol2256	C/C=C(/C)C(=O)O
4.245	AttenGpKa training set	0	-1	C/C=C(/C)C(=O)O	C/C=C(/C)C(=O)[O-]	mol2256	C/C=C(/C)C(=O)O
9.67	OCHEM	1	0	C[NH2+]CC[C@H](Oc1ccccc1C)c1ccccc1	CNCC[C@H](Oc1ccccc1C)c1ccccc1	mol32883	CNCCC(Oc1ccccc1C)c1ccccc1
8.5	OCHEM	1	0	CC[C@]12CCN(CC3([OH2+])CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C	CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc([O-])cc31)C2(C)C	mol32884	CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C
10.3	OCHEM	0	-1	CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc([O-])cc31)C2(C)C	CC[C@]12CCN(CC3([O-])CC3)[C@H](Cc3ccc(O)cc31)C2(C)C,CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc([O-])cc31)C2(C)C	mol32884	CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc31)C2(C)C
8.2	OCHEM	1	0	C[C@H](NC(C)(C)C)C(=[OH+])c1cccc(Cl)c1,C[C@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1	C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	mol32885	C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
7.45	OCHEM	0	-1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
3.1	OCHEM	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
8.0	Baltruschat ChEMBL	0	-1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.93	Baltruschat ChEMBL	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.19	Baltruschat ChEMBL	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.9300000667572	QSARToolbox	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.19000005722046	QSARToolbox	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.183333333	AttenGpKa training set	2	1	O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.96	AttenGpKa training set	0	-1	O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol16339	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
12.0	OCHEM	-2	-3	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	[CH2-]C(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H](N)[C@H]([O-])[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,[CH2-]C(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([O-])[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,[CH2-]C(=O)[C@]1([O-])Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,[CH2-]C(=O)[C@]1([O-])Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,[CH2-]C(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,[CH2-]C(=O)[C@]1([O-])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([O-])[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	mol17181	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
9.7	OCHEM	-1	-2	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol17181	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
8.99	Baltruschat ChEMBL	0	-1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol17181	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.27	OCHEM	1	0	CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C	CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C	mol32886	CC(C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
10.1	OCHEM	-1	-2	CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C	CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C	mol32886	CC(C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
6.22	OCHEM	1	0	OCCN(CCO)c1nc([NH+]2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CC[OH2+])nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2[nH+]c(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc([NH+](CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)[nH+]c(N3CCCCC3)c2n1	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1	mol30135	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
6.2	AttenGpKa training set	1	0	OCCN(CCO)c1nc([NH+]2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CC[OH2+])nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2[nH+]c(N(CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc([NH+](CCO)CCO)nc(N3CCCCC3)c2n1,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)[nH+]c(N3CCCCC3)c2n1	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1	mol30135	OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
9.45	OCHEM	1	0	C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21	CN(C)CC/C=C1/c2ccccc2COc2ccccc21	mol29735	CN(C)CC/C=C1/c2ccccc2COc2ccccc21
9.0	AttenGpKa training set	1	0	C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21	CN(C)CC/C=C1/c2ccccc2COc2ccccc21	mol29735	CN(C)CC/C=C1/c2ccccc2COc2ccccc21
9.7	OCHEM	-1	-2	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1	mol32887	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
12.0	OCHEM	-2	-3	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@H]3O[C@H]1C[C@@H](N)[C@H]([O-])[C@@H](C)O1	mol32887	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1
10.1	OCHEM	-1	-2	CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1[N-]C(=O)[C@@H](N)Cc1ccc(O)cc1,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)[N-]CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)[N-][C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)O	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])cc2)C(=O)[N-]CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)[N-]CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H]([N-]C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)[N-][C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)[N-]CC(=O)[N-][C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])cc2)C(=O)NCC(=O)[N-][C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1[N-]C(=O)[C@@H](N)Cc1ccc([O-])cc1,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)[N-][C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C[N-]C(=O)[C@@H]1[N-]C(=O)[C@@H](N)Cc1ccc(O)cc1,CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)[N-]C(=O)CNC(=O)[C@@H]1[N-]C(=O)[C@@H](N)Cc1ccc(O)cc1,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1[N-]C(=O)[C@@H](N)Cc1ccc(O)cc1,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)[N-]CC(=O)N[C@@H](Cc2ccccc2)C(=O)[N-][C@H]1C(=O)O	mol32888	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
3.5	OCHEM	1	0	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=[OH+])N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=[OH+])[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=[OH+])NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=[OH+])N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@H](C(O)=[OH+])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	mol32888	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
8.53	OCHEM	0	-1	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@H]3[O-])[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1[O-],COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H]([O-])[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O	mol32889	COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
4.2	OCHEM	1	0	CC(C)(C(=O)O)c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C(=O)[O-])c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol20389	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
7.84	OCHEM	0	-1	CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C(=O)[O-])c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)[O-])c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol20389	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
4.55	OCHEM	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.76	OCHEM	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.9	Baltruschat ChEMBL	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.2	Baltruschat ChEMBL	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.9	AttenGpKa training set	2	1	OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.1	AttenGpKa training set	1	0	OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17527	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.3	OCHEM	0	-1	CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(/C=C\[C@@H](O)C[C@@H]([O-])CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(/C=C\[C@@H]([O-])C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	mol32890	CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
5.75	OCHEM	0	-1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1,COc1ccc(Cl)cc1C(=O)[N-]CCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	mol32891	COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
2.66	OCHEM	2	1	OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.52	OCHEM	1	0	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.75	Baltruschat ChEMBL	1	0	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.11999988555908	QSARToolbox	2	1	OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
2.13	AttenGpKa training set	2	1	OCCOCC[NH+]1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
7.13	AttenGpKa training set	1	0	OCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,OCCOCC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	mol17191	OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
4.7	OCHEM	2	1	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1[nH+]ccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2ccc[nH+]c2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)[nH+]1	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	mol20498	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
7.6	OCHEM	1	0	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	mol20498	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
8.07	Baltruschat ChEMBL	1	0	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	mol20498	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
4.91	OCHEM	2	1	CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=[OH+])N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1[OH2+],CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	mol32892	CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
4.3	OCHEM	0	-1	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H]([O-])CC(=O)O)[C@H]21,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]([O-])C[C@@H](O)CC(=O)O)[C@H]21	mol32893	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
1.9	OCHEM	1	0	N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(O)=[OH+],N[C@H](Cc1ccc([NH+](CCCl)CCCl)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([NH+](CCCl)CCCl)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-],N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,N[C@H](Cc1ccc([NH+](CCCl)CCCl)cc1)C(=O)[O-]	mol32894	N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
9.3	OCHEM	0	-1	[NH3+][C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-],N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,N[C@H](Cc1ccc([NH+](CCCl)CCCl)cc1)C(=O)[O-]	N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]	mol32894	N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
5.03	OCHEM	0	-1	C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1	mol32895	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
5.55	OCHEM	-1	-2	CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc([NH-])nc([NH-])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1	mol32895	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
10.0	OCHEM	0	-1	""	""	mol32896	Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314
8.3	OCHEM	1	0	""	""	mol32896	Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314
7.27	OCHEM	-1	-2	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
10.4	OCHEM	-2	-3	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
6.7	AttenGpKa training set	-1	-2	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
9.1	AttenGpKa training set	-2	-3	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
13.05	AttenGpKa training set	-2	-3	O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)cc([O-])c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc(O)c21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21	O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc([O-])cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc(O)cc([O-])c21,O=C1[CH-][C@@H](c2ccc([O-])cc2)Oc2cc([O-])cc(O)c21	mol29724	O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
9.45	OCHEM	1	0	CCC[NH+]1C[C@@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21	CCCN1C[C@@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21	mol32897	CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21
6.9	OCHEM	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
9.4	OCHEM	-2	-3	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
8.21000003814697	QSARToolbox	-1	-2	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
5.883333333	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
7.286666667	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
8.8	AttenGpKa training set	-2	-3	O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
10.715	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
11.955	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29808	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
7.3	OCHEM	1	0	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
2.27	OCHEM	2	1	OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
3.64	Baltruschat ChEMBL	2	1	OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
6.91	Baltruschat ChEMBL	1	0	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
11.18	Baltruschat ChEMBL	0	-1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	[O-]CCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
3.305	AttenGpKa training set	2	1	OCCOCC[NH+]1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
7.015	AttenGpKa training set	1	0	OCCOCCN1CCN(C2=[NH+]c3ccccc3Sc3ccccc32)CC1,OCCOCC[NH+]1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1	mol17375	OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
4.09	OCHEM	2	1	""	""	mol32898	C=C[C@H]1C[N@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.55	OCHEM	1	0	""	""	mol32898	C=C[C@H]1C[N@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.56	OCHEM	1	0	""	""	mol32898	C=C[C@H]1C[N@]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
2.42	OCHEM	3	2	CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=[OH+])OCc2c[nH+]cs2)C(C)C)cs1	CC(C)c1[nH+]c(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=[OH+])N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1nc(CN(C)C(=[OH+])N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2c[nH+]cs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=[OH+])OCc2cncs2)C(C)C)cs1,CC(C)c1[nH+]c(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H]([OH2+])[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	mol32899	CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
4.9	OCHEM	0	-1	O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1,O=C([O-])CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[NH2+]S(=O)(=O)c1ccccc1	O=C([O-])CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1,O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccccc1	mol32900	O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1
6.91	OCHEM	1	0	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H]([OH2+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=[OH+])[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2[nH+]1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=[OH+])c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=[OH+])[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=[OH+])NC(=O)c1ccc2ccccc2n1	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	mol32901	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
9.2	OCHEM	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol16583	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
9.16	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol16583	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
9.3	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol16583	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
9.07	AttenGpKa training set	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	mol16583	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
8.11	OCHEM	1	0	CCC[NH+]1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCCN1C[C@@H](C)N([C@@H](c2ccc(C(=[OH+])N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCCN1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	CCCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	mol32902	CCCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C
4.11	OCHEM	2	1	CCC[NH+]1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCCN1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=[OH+])N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCC[NH+]1C[C@@H](C)N([C@@H](c2ccc(C(=[OH+])N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	CCC[NH+]1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCCN1C[C@@H](C)N([C@@H](c2ccc(C(=[OH+])N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C,CCCN1C[C@@H](C)[NH+]([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C	mol32902	CCCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C
8.22	OCHEM	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
5.03	OCHEM	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.61	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.08	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.1	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
4.04	Baltruschat ChEMBL	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
7.81	Baltruschat ChEMBL	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.9	Baltruschat ChEMBL	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
3.91000008583069	QSARToolbox	2	1	CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.4	AttenGpKa training set	1	0	CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol16196	CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
9.3	OCHEM	1	0	CN(C(=[OH+])Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1,CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1	CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1	mol32903	CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
9.07	OCHEM	1	0	COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol32904	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.92	OCHEM	1	0	COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol32904	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
8.65999984741211	QSARToolbox	1	0	COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol32904	COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
6.94	OCHEM	2	1	CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1	CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1	mol32905	CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@]45CCN4CC=C[C@@](CC)(C45)[C@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1
3.03	OCHEM	3	2	CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1	CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CC[NH+]6CC[C@@]43[C@H]65)C2)C1,CC[C@@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@@]5(CC)C=CCN6CC[C@@]43[C@H]65)C2)C1	mol32905	CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@@]45CCN4CC=C[C@@](CC)(C45)[C@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1
5.42	OCHEM	2	1	CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol32906	CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1
7.4	OCHEM	1	0	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol32906	CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1
9.61	OCHEM	0	-1	""	""	mol32907	Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
7.78	OCHEM	0	-1	CCCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol32908	CCCCCCCC1(CC)C(=O)NC(=O)NC1=O
7.82	OCHEM	0	-1	CCCCCCCCCC1(CC)C(=O)NC(=O)NC1=O	CCCCCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	mol32909	CCCCCCCCCC1(CC)C(=O)NC(=O)NC1=O
2.33	OCHEM	0	-1	Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnn[nH+]4)[C@@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cn[nH+]n4)[C@@H]3SC2)s1,Cc1n[nH+]c(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4c[nH+]nn4)[C@@H]3SC2)s1,Cc1[nH+]nc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H]([N-]C(=O)Cn4cnnn4)[C@@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@@H]3SC2)s1,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[CH-]n4cnnn4)[C@@H]3SC2)s1	mol32910	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
3.39	OCHEM	0	-1	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O	mol32911	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O
8.2	OCHEM	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.3	Baltruschat ChEMBL	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
7.36	Baltruschat ChEMBL	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.07999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.32999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.22999954223633	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.36999988555908	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.34000015258789	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.03999996185303	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.34	AttenGpKa training set	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
2.52	OCHEM	0	-1	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O,Cc1o[nH+]c(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-]	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-],Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	mol32912	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
5.12	OCHEM	0	-1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1	mol17451	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
4.5	Baltruschat ChEMBL	0	-1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1	mol17451	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
4.52	Baltruschat ChEMBL	0	-1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1	mol17451	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
2.79	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	mol32913	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)O
8.8	OCHEM	1	0	[OH2+][C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2,O[C@@](CC[NH+]1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	mol32914	OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
8.4	OCHEM	1	0	COc1ccccc1OCCNC[C@@H]([OH2+])COc1cccc2[nH]c3ccccc3c12,COc1ccccc1OCC[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12	mol32915	COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
8.4	OCHEM	1	0	COc1ccccc1OCCNC[C@H]([OH2+])COc1cccc2[nH]c3ccccc3c12,COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol32916	COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
5.35	OCHEM	1	0	CCc1cc2c(s1)N(C)C(=O)C[NH+]=C2c1ccccc1Cl,CCc1cc2c(s1)N(C)C(=[OH+])CN=C2c1ccccc1Cl	CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl	mol29851	CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
4.88	OCHEM	1	0	CN1C(=[OH+])CC[C@H]1c1cccnc1,CN1C(=O)CC[C@H]1c1ccc[nH+]c1	CN1C(=O)CC[C@H]1c1cccnc1	mol32917	CN1C(=O)CCC1c1cccnc1
9.92	OCHEM	1	0	CC(C)[NH+](CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@@](C(N)=[OH+])(c1ccccc1)c1ccccn1)C(C)C,CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1cccc[nH+]1)C(C)C	CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	mol32918	CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
9.8	OCHEM	1	0	[OH+]=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,O=C(NC[C@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	mol32919	O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
9.8	OCHEM	1	0	[OH+]=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,O=C(NC[C@@H]1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	mol32920	O=C(NC[C@@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
8.84	OCHEM	1	0	CCc1ccc(C(=O)[C@H](C)C[NH+]2CCCC2)cc1,CCc1ccc(C(=[OH+])[C@H](C)CN2CCCC2)cc1	CCc1ccc(C(=O)[C@H](C)CN2CCCC2)cc1	mol32921	CCc1ccc(C(=O)C(C)CN2CCCC2)cc1
9.18000030517578	QSARToolbox	1	0	CCc1ccc(C(=O)[C@H](C)C[NH+]2CCCC2)cc1,CCc1ccc(C(=[OH+])[C@H](C)CN2CCCC2)cc1	CCc1ccc(C(=O)[C@H](C)CN2CCCC2)cc1	mol32921	CCc1ccc(C(=O)C(C)CN2CCCC2)cc1
9.1	OCHEM	1	0	C[C@@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol32922	C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
8.7	OCHEM	1	0	O[C@](CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1	O[C@](CCN1CCCCC1)(c1ccccc1)C1CCCCC1	mol16563	OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
9.5	OCHEM	1	0	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCCN[C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
6.3	OCHEM	2	1	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
6.6	AttenGpKa training set	2	1	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	mol17466	CC[C@@H](CO)NCCN[C@@H](CC)CO
7.5	OCHEM	1	0	C[NH2+][C@@]1(c2ccccc2Cl)CCCCC1=O	CN[C@@]1(c2ccccc2Cl)CCCCC1=O	mol16150	CNC1(c2ccccc2Cl)CCCCC1=O
7.49	Baltruschat ChEMBL	1	0	C[NH2+][C@@]1(c2ccccc2Cl)CCCCC1=O	CN[C@@]1(c2ccccc2Cl)CCCCC1=O	mol16150	CNC1(c2ccccc2Cl)CCCCC1=O
7.31	OCHEM	1	0	O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	mol20875	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
14.06	Baltruschat ChEMBL	0	-1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[n-]c3ccccc3c2=O)CC1	mol20875	O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
9.5	OCHEM	1	0	CC(C)[NH+]1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1	CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1	mol17480	CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
8.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1	CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1	mol17480	CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
9.7	OCHEM	0	-1	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@@H]1C	Cc1ccccc1N1C(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N[C@@H]1C	mol16284	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
9.72	Baltruschat ChEMBL	0	-1	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@@H]1C	Cc1ccccc1N1C(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N[C@@H]1C	mol16284	Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
7.2	OCHEM	0	-1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol29636	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
7.05	OCHEM	0	-1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol29636	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
6.87	AttenGpKa training set	0	-1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol29636	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
7.4	OCHEM	1	0	Cc1[nH+]ccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	mol17510	Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
7.3	Baltruschat ChEMBL	1	0	Cc1[nH+]ccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O	mol17510	Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
8.5	OCHEM	1	0	CC(C)=CC[NH+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C	CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C,CC(C)=CC[NH+]1CC[C@]2(C)c3cc([O-])ccc3C[C@H]1[C@@H]2C	mol32923	CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
8.2	OCHEM	1	0	CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	mol1954	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
8.07	Hunt	1	0	CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	mol1954	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
9.5	OCHEM	0	-1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
7.6	OCHEM	1	0	CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,CCN(CC)CCNC(=O)c1ccc([NH2+]S(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
7.52	Hunt	1	0	CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,CCN(CC)CCNC(=O)c1ccc([NH2+]S(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
9.35	Hunt	0	-1	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	CCN(CC)CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1	mol641	CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
9.0	OCHEM	1	0	COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC,COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=[OH+])cc1OC	COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC	mol32924	COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC
7.0	OCHEM	1	0	COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC,COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=[OH+])cc1OC	COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC	mol32924	COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC
11.49	OCHEM	1	0	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
4.95	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1O	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
7.16	AttenGpKa training set	2	1	CC[NH+](CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1O	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
8.05	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
11.4	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1[O-]	mol19851	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
4.247	OCHEM	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	C[C@@H](C(=O)[O-])c1ccc2c(c1)[nH]c1ccc(Cl)cc12,C[C@@H](C(=O)O)c1ccc2c(c1)[n-]c1ccc(Cl)cc12,C[C-](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	mol32925	C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
8.18	OCHEM	0	-1	O=c1[nH]c2cc(Cl)ccc2o1	O=c1[n-]c2cc(Cl)ccc2o1	mol26438	O=c1[nH]c2cc(Cl)ccc2o1
8.3	AttenGpKa training set	0	-1	O=c1[nH]c2cc(Cl)ccc2o1	O=c1[n-]c2cc(Cl)ccc2o1	mol26438	O=c1[nH]c2cc(Cl)ccc2o1
8.26	AttenGpKa training set	0	-1	O=c1[nH]c2cc(Cl)ccc2o1	O=c1[n-]c2cc(Cl)ccc2o1	mol26438	O=c1[nH]c2cc(Cl)ccc2o1
4.1	OCHEM	0	-1	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c([NH2+]c2ccccc2C(=O)[O-])c1Cl	Cc1ccc(Cl)c([N-]c2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl	mol29788	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
4.43	AttenGpKa training set	0	-1	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c([NH2+]c2ccccc2C(=O)[O-])c1Cl	Cc1ccc(Cl)c([N-]c2ccccc2C(=O)O)c1Cl,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl	mol29788	Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
8.46	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O	mol32926	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O
9.73	OCHEM	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)[N-]S2(=O)=O	mol32926	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O
6.674	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O	mol32927	NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
9.208	OCHEM	-1	-2	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)[N-]S2(=O)=O	mol32927	NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
3.87	OCHEM	0	-1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
4.76	OCHEM	-1	-2	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
7.98	OCHEM	-2	-3	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
8.19	AttenGpKa training set	-2	-3	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
8.26	AttenGpKa training set	-2	-3	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
4.98	AttenGpKa training set	-1	-2	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[n-]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
3.46	AttenGpKa training set	0	-1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH-]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[n-]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
2.38	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(O)=[OH+])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH3+]c1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(CNc3ccc(C(=[OH+])N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(O)=[OH+])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1	[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(=O)[nH+]1,[NH3+]c1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1,Nc1[nH]c2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH+]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH]1,Nc1[nH]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,Nc1nc(=O)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH]1	mol30062	Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
7.44	OCHEM	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
3.34	OCHEM	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
3.3	OCHEM	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
7.7	OCHEM	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
3.29999995231628	QSARToolbox	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
7.67999982833862	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
9.6899995803833	QSARToolbox	-3	-4	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@H]12	mol32928	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
9.707	OCHEM	-1	-2	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O	mol28819	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
6.693	OCHEM	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O	mol28819	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
8.6	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O	mol28819	NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
4.75	OCHEM	0	-1	CS(=O)(=O)NC(=O)CCc1ccccc1	CS(=O)(=O)[N-]C(=O)CCc1ccccc1	mol17268	CS(=O)(=O)NC(=O)CCc1ccccc1
4.94	Baltruschat ChEMBL	0	-1	CS(=O)(=O)NC(=O)CCc1ccccc1	CS(=O)(=O)[N-]C(=O)CCc1ccccc1	mol17268	CS(=O)(=O)NC(=O)CCc1ccccc1
5.79	OCHEM	0	-1	CN(C)S(=O)(=O)NC(=O)CCc1ccccc1	CN(C)S(=O)(=O)[N-]C(=O)CCc1ccccc1	mol17269	CN(C)S(=O)(=O)NC(=O)CCc1ccccc1
5.86	Baltruschat ChEMBL	0	-1	CN(C)S(=O)(=O)NC(=O)CCc1ccccc1	CN(C)S(=O)(=O)[N-]C(=O)CCc1ccccc1	mol17269	CN(C)S(=O)(=O)NC(=O)CCc1ccccc1
4.49	OCHEM	0	-1	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1	O=C(CCc1ccccc1)[N-]S(=O)(=O)c1ccccc1	mol32929	O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1
4.91	OCHEM	0	-1	CC(=O)NS(=O)(=O)CCc1ccccc1	CC(=O)[N-]S(=O)(=O)CCc1ccccc1	mol32930	CC(=O)NS(=O)(=O)CCc1ccccc1
10.45	OCHEM	0	-1	CC1(NS(=O)(=O)CCc2ccccc2)COC1	CC1([N-]S(=O)(=O)CCc2ccccc2)COC1	mol32931	CC1(NS(=O)(=O)CCc2ccccc2)COC1
10.05	OCHEM	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)COC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)COC1	mol32933	CS(=O)(=O)NC1(CCc2ccccc2)COC1
10.29	OCHEM	0	-1	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1	O=S(=O)([N-]C1(CCc2ccccc2)COC1)c1ccccc1	mol32934	O=S(=O)(NC1(CCc2ccccc2)COC1)c1ccccc1
11.02	OCHEM	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)COC1	mol32935	CN(C)S(=O)(=O)NC1(CCc2ccccc2)COC1
10.45	OCHEM	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CSC1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	mol32936	CS(=O)(=O)NC1(CCc2ccccc2)CSC1
11.93	OCHEM	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CSC1	mol32938	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CSC1
9.87	OCHEM	1	0	CO[S@+]1C[C@@](CCc2ccccc2)(NS(C)(=O)=O)C1	CO[S@+]1C[C@@](CCc2ccccc2)([N-]S(C)(=O)=O)C1	mol32939	CO[S+]1CC(CCc2ccccc2)(NS(C)(=O)=O)C1
9.8	OCHEM	1	0	CO[S@+]1C[C@](CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1	CO[S@+]1C[C@](CCc2ccccc2)([N-]S(=O)(=O)c2ccccc2)C1	mol32940	CO[S+]1CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1
10.33	OCHEM	1	0	CO[S@+]1C[C@](CCc2ccccc2)(NS(=O)(=O)N(C)C)C1	CO[S@+]1C[C@](CCc2ccccc2)([N-]S(=O)(=O)N(C)C)C1	mol32941	CO[S+]1CC(CCc2ccccc2)(NS(=O)(=O)N(C)C)C1
9.44	OCHEM	0	-1	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CS(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	mol32942	CS(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
10.22	OCHEM	0	-1	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1	O=S1(=O)CC(CCc2ccccc2)([N-]S(=O)(=O)c2ccccc2)C1	mol32943	O=S1(=O)CC(CCc2ccccc2)(NS(=O)(=O)c2ccccc2)C1
9.58	OCHEM	0	-1	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1	CN(C)S(=O)(=O)[N-]C1(CCc2ccccc2)CS(=O)(=O)C1	mol32944	CN(C)S(=O)(=O)NC1(CCc2ccccc2)CS(=O)(=O)C1
5.22	OCHEM	0	-1	CS(=O)(=O)Nc1cc(-c2ccccc2)on1	CS(=O)(=O)[N-]c1cc(-c2ccccc2)on1	mol32945	CS(=O)(=O)Nc1cc(-c2ccccc2)on1
6.62	OCHEM	0	-1	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1	O=S(=O)([N-]c1cc(-c2ccccc2)on1)c1ccccc1	mol32946	O=S(=O)(Nc1cc(-c2ccccc2)on1)c1ccccc1
5.62	OCHEM	0	-1	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1	CN(C)S(=O)(=O)[N-]c1cc(-c2ccccc2)on1	mol32947	CN(C)S(=O)(=O)Nc1cc(-c2ccccc2)on1
6.34	OCHEM	0	-1	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1	CS(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	mol32948	CS(=O)(=O)Nc1cn(-c2ccccc2)nn1
5.93	OCHEM	0	-1	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1	O=S(=O)([N-]c1cn(-c2ccccc2)nn1)c1ccccc1	mol32949	O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1
6.42	OCHEM	0	-1	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1	CN(C)S(=O)(=O)[N-]c1cn(-c2ccccc2)nn1	mol32950	CN(C)S(=O)(=O)Nc1cn(-c2ccccc2)nn1
5.3	Hunt	0	-1	O=c1[nH]cc(S)c(=O)[nH]1	O=c1[n-]cc(S)c(=O)[nH]1,O=c1[n-]c(=O)c(S)c[nH]1,O=c1[nH]cc([S-])c(=O)[nH]1	mol453	O=c1[nH]cc(S)c(=O)[nH]1
13.87	Hunt	0	-1	OCC#Cc1ccccc1	[O-]CC#Cc1ccccc1	mol463	OCC#Cc1ccccc1
7.59	Hunt	0	-1	CC[C@H](C)c1ccc(O)c([N+](=O)[O-])c1	CC[C@H](C)c1ccc([O-])c([N+](=O)[O-])c1	mol471	CC[C@H](C)c1ccc(O)c([N+](=O)[O-])c1
3.55	Hunt	0	-1	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)[nH+]3)c2C(=O)[O-])n1	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1	mol479	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1
5.46	Hunt	0	-1	O=[N+]([O-])c1ccc(O/[NH+]=C/c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1	mol480	O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
11.0	Hunt	2	1	""	""	mol484	[H]/N=C(/N)SCCc1cccc(CCS/C(N)=N\[H])c1
7.1	Hunt	1	0	COc1cc[nH+]c(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1,COc1ccnc([NH2+]C2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1	COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1	mol489	COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1
3.8	Hunt	1	0	c1ccc(SCc2cccc[nH+]2)cc1	c1ccc(SCc2ccccn2)cc1	mol490	c1ccc(SCc2ccccn2)cc1
2.3	Hunt	0	-1	Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N	Cc1nn(-c2ccccc2)c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1C#N	mol493	Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N
8.73	Hunt	1	0	NC1=N[C@H](c2cccs2)[NH2+]c2cccc(F)c21,NC1=[NH+][C@H](c2cccs2)Nc2cccc(F)c21	NC1=N[C@H](c2cccs2)Nc2cccc(F)c21	mol494	NC1=N[C@H](c2cccs2)Nc2cccc(F)c21
7.1	Hunt	1	0	Cc1cc([NH3+])nc(CCNC(=O)c2ccc(C#N)cc2)c1,Cc1cc(N)[nH+]c(CCNC(=O)c2ccc(C#N)cc2)c1	Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1	mol495	Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1
5.3	Hunt	1	0	CCOC(=O)N1CCC([NH2+]c2cc(Cl)ccn2)CC1,CCOC(=O)N1CCC(Nc2cc(Cl)cc[nH+]2)CC1	CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1	mol496	CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1
10.6	Hunt	1	0	c1ccc2c(c1)CCC[C@H]2C1=[NH+]CCN1	c1ccc2c(c1)CCC[C@H]2C1=NCCN1	mol498	c1ccc2c(c1)CCC[C@H]2C1=NCCN1
5.58	Hunt	1	0	Nc1nc(-c2cccc[nH+]2)nc(N)c1Cc1ccc(Cl)cc1Cl,Nc1nc(-c2ccccn2)nc([NH3+])c1Cc1ccc(Cl)cc1Cl,Nc1nc(-c2ccccn2)[nH+]c(N)c1Cc1ccc(Cl)cc1Cl	Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl	mol500	Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl
5.6	Novartis	1	0	Nc1nc(-c2cccc[nH+]2)nc(N)c1Cc1ccc(Cl)cc1Cl,Nc1nc(-c2ccccn2)nc([NH3+])c1Cc1ccc(Cl)cc1Cl,Nc1nc(-c2ccccn2)[nH+]c(N)c1Cc1ccc(Cl)cc1Cl	Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl	mol500	Nc1nc(-c2ccccn2)nc(N)c1Cc1ccc(Cl)cc1Cl
8.19	Hunt	0	-1	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2ccc[nH+]c2c1[O-],CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1[O-]	mol503	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O
2.5	Hunt	1	0	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2ccc[nH+]c2c1O	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2ccc[nH+]c2c1[O-],CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O	mol503	CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1O
8.85	Hunt	1	0	C[NH+](C)[C@@H]1CCc2c(ccc(O)c2O)C1	C[NH+](C)[C@@H]1CCc2c(ccc([O-])c2O)C1,C[NH+](C)[C@@H]1CCc2c(ccc(O)c2[O-])C1,CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1	mol506	CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1
10.5	Hunt	0	-1	C[NH+](C)[C@@H]1CCc2c(ccc([O-])c2O)C1,C[NH+](C)[C@@H]1CCc2c(ccc(O)c2[O-])C1,CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1	CN(C)[C@@H]1CCc2c(ccc(O)c2[O-])C1,CN(C)[C@@H]1CCc2c(ccc([O-])c2O)C1,C[NH+](C)[C@@H]1CCc2c(ccc([O-])c2[O-])C1	mol506	CN(C)[C@@H]1CCc2c(ccc(O)c2O)C1
7.26	Hunt	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	mol508	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
4.2	Hunt	1	0	c1ccc(CSc2[nH]c3ccccc3[nH+]2)cc1	c1ccc(CSc2nc3ccccc3[nH]2)cc1	mol509	c1ccc(CSc2nc3ccccc3[nH]2)cc1
3.9	Hunt	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1	mol511	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@+](C)[O-])cc1
3.35	Hunt	0	-1	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol513	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
2.09999990463257	QSARToolbox	1	0	CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol513	CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
6.9	Hunt	0	-1	O=C([O-])COc1ccc(C(F)(F)F)cc1C[NH+]1CCN(C(=O)c2ccccc2)CC1,O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1	O=C([O-])COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1	mol514	O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1
7.8	Hunt	0	-1	O=C([O-])COc1ccc(Cl)cc1C[NH+]1CCC(S(=O)(=O)c2ccccc2)CC1,O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1	O=C([O-])COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1	mol515	O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1
8.8	Hunt	1	0	CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol516	CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
3.75	Hunt	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
2.25999999046326	QSARToolbox	1	0	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
3.07	AttenGpKa training set	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH3+])n1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)[nH+]1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
10.87	AttenGpKa training set	-2	-3	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc([NH-])n1	mol517	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
10.3	Hunt	1	0	N#Cc1ccc(Cl)cc1O[C@H](CC[NH3+])c1ccccc1	N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1	mol518	N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1
7.5	Hunt	1	0	Cn1c(=O)c2c(ncn2CC[NH+](C)C)n(C)c1=O,CN(C)CCn1c[nH+]c2c1c(=O)n(C)c(=O)n2C	CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C	mol519	CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C
9.1	Hunt	1	0	CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=[NH+]2,CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1[NH2+]2	CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2	mol520	CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
8.5	Hunt	1	0	[NH3+]C[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1	NC[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1	mol521	NC[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1
4.4	Hunt	0	-1	O=C(O)/C=C/c1cccnc1,O=C([O-])/C=C/c1ccc[nH+]c1	O=C([O-])/C=C/c1cccnc1	mol522	O=C(O)/C=C/c1cccnc1
3.4	Hunt	0	-1	CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1	CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)[O-])c(Cl)c1	mol523	CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(Cl)c1
3.4	Hunt	0	-1	CC[C@@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O	CC[C@@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)[O-]	mol524	CC[C@@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O
10.1	Hunt	1	0	CC[C@H](CC[NH2+]C)Oc1cc(Cl)ccc1C#N	CC[C@H](CCNC)Oc1cc(Cl)ccc1C#N	mol525	CC[C@H](CCNC)Oc1cc(Cl)ccc1C#N
9.9	Hunt	1	0	C[NH2+]CC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1	CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1	mol526	CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
9.6	Hunt	1	0	N#Cc1cc(F)c(Cl)cc1O[C@H](CC[NH3+])c1ccccc1	N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1	mol527	N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1
9.5	Hunt	1	0	N#Cc1ccc(C(F)(F)F)[nH+]c1O[C@H](CCN)c1ccno1,N#Cc1ccc(C(F)(F)F)nc1O[C@H](CC[NH3+])c1ccno1,N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1cc[nH+]o1	N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1	mol528	N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1
10.4	Hunt	1	0	C[NH2+]CC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1	CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1	mol529	CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1
10.2	Hunt	1	0	C[NH2+]CC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1	CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1	mol530	CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1
8.1	Hunt	1	0	CN(C(=O)Cc1ccc(S(=O)(=O)[NH+](C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1,CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1	CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1	mol531	CN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
8.6	Hunt	1	0	Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)[nH+]n1C[C@H](O)CN,Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)C[NH3+]	Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN	mol533	Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN
6.1	Hunt	0	-1	N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O	N#Cc1cn(Cc2ccco2)c(=O)[n-]c1=O	mol534	N#Cc1cn(Cc2ccco2)c(=O)[nH]c1=O
4.2	Hunt	0	-1	CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1	CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1[N-]S(=O)(=O)c1ccc(C)cc1	mol538	CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
3.8	Hunt	0	-1	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1	mol539	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1
3.0	Hunt	0	-1	Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	Cc1nn(-c2ccc(F)cc2)c([N-]S(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	mol540	Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
3.4	Hunt	0	-1	Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	Cc1nn(-c2ccc(F)cc2)c([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	mol541	Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
4.7	Hunt	0	-1	CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1	CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1[N-]S(=O)(=O)c1ccc(C)cc1	mol542	CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c1ccc(C)cc1
4.5	Hunt	0	-1	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1	mol543	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)C)cc1
5.5	Hunt	0	-1	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1	Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1	mol544	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1
9.0	Hunt	1	0	O=C([C@H]1CCCC[NH2+]1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1,O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3ccc[nH+]c3n2)CC1,O=C([C@H]1CCCCN1)N1CC[NH+](c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1,O=C([C@H]1CCCCN1)N1CCN(c2nc([NH2+]Cc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1,O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3[nH+]2)CC1,O=C([C@H]1CCCCN1)N1CCN(c2nc3ncccc3c(NCc3ccc(Cl)cc3Cl)[nH+]2)CC1	O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1	mol545	O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
8.61	Hunt	0	-1	O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1	O=C([N-]c1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1,O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc([N-]c2ccccc2F)o1	mol546	O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1
6.17	Hunt	0	-1	O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1	O=C([N-]c1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1,O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc([N-]c2ccccc2F)o1	mol546	O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1
9.1	Hunt	1	0	O=C(CN1C2=[NH+]CCN2c2ccccc21)c1ccc(Cl)cc1	O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Cl)cc1	mol547	O=C(CN1C2=NCCN2c2ccccc21)c1ccc(Cl)cc1
8.1	Hunt	0	-1	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[n-]c2cc1C	mol548	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C
3.5	Hunt	2	1	COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C	COC(=O)c1cc2nc([S@@+]([O-])Cc3[nH+]cccc3C)[nH]c2cc1C,COC(=O)c1cc2[nH+]c([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C	mol548	COC(=O)c1cc2nc([S@@+]([O-])Cc3ncccc3C)[nH]c2cc1C
9.36	Hunt	1	0	COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C[NH+]1CCCCC1,COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1	mol549	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
8.9	Hunt	0	-1	N#Cc1ccc(C[C@@H](C(=O)[O-])[NH+]2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,N#Cc1ccc(C[C@@H](C(=O)[O-])N2CCC(C[NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	N#Cc1ccc(C[C@@H](C(=O)[O-])N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	mol550	N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
9.2	Hunt	0	-1	Cc1ccccc1C[C@@H](C(=O)[O-])N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,Cc1ccccc1C[C@@H](C(=O)[O-])[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	Cc1ccccc1C[C@@H](C(=O)[O-])N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol551	Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
9.1	Hunt	0	-1	O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(O)[C@H](c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](c1ccccc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([O-])[C@H](c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol552	O=C(O)[C@H](c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
3.0	Hunt	2	1	O=C(O)[C@H](c1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C(O)[C@H](c1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(O)[C@H](c1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol553	O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
9.6	Hunt	0	-1	O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](c1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](c1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([O-])[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol553	O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
4.3	Hunt	1	0	O=C(NS(=O)(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1,O=C(NS(=O)(=O)[NH+]1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	mol554	O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
8.1	Hunt	0	-1	O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	O=C([N-]S(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	mol554	O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
7.4	Hunt	1	0	COc1cccc(C(=O)NCC[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	COc1cccc(C(=O)NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	mol555	COc1cccc(C(=O)NCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
3.0	Hunt	2	1	O=S(=O)(NC(=[OH+])N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccc(F)cc1	O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol556	O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
8.45	Hunt	0	-1	O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([N-]S(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol556	O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
3.6	Hunt	2	1	COc1ccc(S(=O)(=O)NC(=[OH+])N2CCC([NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	COc1ccc(S(=O)(=O)NC(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	mol557	COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
8.3	Hunt	0	-1	COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	COc1ccc(S(=O)(=O)[N-]C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	mol557	COc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
6.1	Hunt	1	0	CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1,C[NH+](C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1	mol558	CN(C)c1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
3.4	Hunt	2	1	Cc1ccccc1S(=O)(=O)NC(=[OH+])N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	Cc1ccccc1S(=O)(=O)NC(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol559	Cc1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
6.6	Hunt	1	0	C[NH+](C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol560	CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
8.6	Hunt	0	-1	CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	CN(C)c1ccccc1S(=O)(=O)[N-]C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol560	CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
3.2	Hunt	2	1	Cc1ccc(S(=O)(=O)NC(=[OH+])N2CCC([NH+]3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1	Cc1ccc(S(=O)(=O)NC(=O)N2CCC([NH+]3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1	mol561	Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1
8.7	Hunt	0	-1	Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1	mol561	Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1
5.9	Hunt	1	0	O=C(Nc1ccc(Cl)c(S(=O)(=O)[NH+]2CCNCC2)c1O)Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)[NH+]2CC[NH2+]CC2)c1[O-])Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CC[NH2+]CC2)c1O)Nc1cccc(F)c1Cl	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)[NH+]2CCNCC2)c1[O-])Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CC[NH2+]CC2)c1[O-])Nc1cccc(F)c1Cl	mol562	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
8.5	Hunt	0	-1	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)[NH+]2CCNCC2)c1[O-])Nc1cccc(F)c1Cl,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CC[NH2+]CC2)c1[O-])Nc1cccc(F)c1Cl	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1[O-])Nc1cccc(F)c1Cl	mol562	O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl
5.83	Hunt	1	0	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C,COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1C,COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1C	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C	mol563	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
6.04	Hunt	2	1	CC1=[NH+][C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)N=C1N,CC1=N[C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)[NH+]=C1N,CC1=[NH+][C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)[NH+]=C1N	CC1=N[C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)N=C1N,CC1=[NH+][C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N,CC1=N[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)[NH+]=C1N	mol564	CC1=N[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N
2.22	Hunt	1	0	CCOC(=O)C1=C(C)[NH2+]C(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12	CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12	mol565	CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1cccc2c(=O)cc(C)oc12
4.68	Hunt	1	0	CCOc1[nH+]cc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)[NH2+]2	CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2	mol566	CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2
7.6	Hunt	1	0	O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F,O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH][nH+]c1C(F)(F)F	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F	mol567	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
9.1	Hunt	0	-1	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[n-]nc1C(F)(F)F	mol567	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
7.8	Hunt	1	0	Cn1cc(C(=O)NC[C@@H](O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O	Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O	mol568	Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O
10.9	Hunt	0	-1	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[n-]c(=O)c2ccccc12	mol569	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
7.7	Hunt	1	0	O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12	mol569	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
6.2	Hunt	0	-1	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2cscn2)cc1Cl,Nc1[n-]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	mol571	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
6.3	Baltruschat ChEMBL	0	-1	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2cscn2)cc1Cl,Nc1[n-]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	mol571	Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
10.0	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(C[NH+]2C[C@H]3CNC[C@@H](C2)O3)ccc1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2C[C@H]3C[NH2+]C[C@@H](C2)O3)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2C[C@H]3CNC[C@@H](C2)O3)ccc1Cl	mol572	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2C[C@H]3CNC[C@@H](C2)O3)ccc1Cl
8.85	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(C[NH+]2CCNCC2)ccc1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2CC[NH2+]CC2)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl	mol573	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl
7.7	Hunt	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br	O=C(Nc1ccc([N+](=O)[O-])cc1[O-])Nc1ccccc1Br	mol574	O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
9.91	Hunt	1	0	CC(C)c1[nH+]c2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1	CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol576	CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
10.09	Hunt	1	0	Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1,Cc1[nH+]c2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol577	Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
7.5	Hunt	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]c(=O)cnc12	mol578	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
9.0	Hunt	1	0	CCN1CCC[C@H]1CNC(=O)c1cc(S([NH3+])(=O)=O)ccc1OC,CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	mol579	CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
9.1	Hunt	1	0	[NH3+][C@@H]1CCc2cc(O)c(O)cc2C1	[NH3+][C@@H]1CCc2cc(O)c([O-])cc2C1,N[C@@H]1CCc2cc(O)c(O)cc2C1,[NH3+][C@@H]1CCc2cc([O-])c(O)cc2C1	mol580	N[C@@H]1CCc2cc(O)c(O)cc2C1
10.5	Hunt	0	-1	[NH3+][C@@H]1CCc2cc(O)c([O-])cc2C1,N[C@@H]1CCc2cc(O)c(O)cc2C1,[NH3+][C@@H]1CCc2cc([O-])c(O)cc2C1	N[C@@H]1CCc2cc(O)c([O-])cc2C1,[NH3+][C@@H]1CCc2cc([O-])c([O-])cc2C1,N[C@@H]1CCc2cc([O-])c(O)cc2C1	mol580	N[C@@H]1CCc2cc(O)c(O)cc2C1
6.6	Hunt	0	-1	COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O	COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[n-]c1=O	mol581	COC(=O)c1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]c1=O
5.6	Hunt	1	0	O=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1,O=S(=O)(c1ccccc1)[NH+]1CCN(Cc2ccccc2)CC1	O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1	mol582	O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2)CC1
9.25	Hunt	1	0	CCC[NH+](CCC)[C@@H]1CCc2c(O)cccc2C1	CCC[NH+](CCC)[C@@H]1CCc2c([O-])cccc2C1,CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1	mol583	CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
10.85	Hunt	0	-1	CCC[NH+](CCC)[C@@H]1CCc2c([O-])cccc2C1,CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1	CCCN(CCC)[C@@H]1CCc2c([O-])cccc2C1	mol583	CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
8.94	Hunt	1	0	CN(C)CCNc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)nc2ccccc12,CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)[nH+]c2ccccc12,CN1CCN(c2ccc(-c3cc(NCC[NH+](C)C)c4ccccc4n3)cc2)CC1,CN(C)CC[NH2+]c1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12,CN(C)CCNc1cc(-c2ccc([NH+]3CCN(C)CC3)cc2)nc2ccccc12	CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12	mol584	CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12
10.6	Hunt	1	0	Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	mol588	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
10.2	Baltruschat ChEMBL	1	0	Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	mol588	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
10.91	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)cc(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1	mol588	Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
9.0	Hunt	1	0	NC1=[NH+][C@H](c2ccc(F)cc2)Nc2cccc(F)c21,NC1=N[C@H](c2ccc(F)cc2)[NH2+]c2cccc(F)c21	NC1=N[C@H](c2ccc(F)cc2)Nc2cccc(F)c21	mol590	NC1=N[C@H](c2ccc(F)cc2)Nc2cccc(F)c21
9.4	Hunt	0	-1	Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O	Cc1cn(Cc2ccccc2)c(=O)[n-]c1=O	mol591	Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
9.0	Hunt	1	0	CCOC(=O)N1CCC2(CC1)Nc1cccc(Cl)c1C(N)=[NH+]2,CCOC(=O)N1CCC2(CC1)N=C(N)c1c(Cl)cccc1[NH2+]2	CCOC(=O)N1CCC2(CC1)N=C(N)c1c(Cl)cccc1N2	mol592	CCOC(=O)N1CCC2(CC1)N=C(N)c1c(Cl)cccc1N2
9.0	Hunt	1	0	N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccc(F)c2C(N)=[NH+]3)cc1,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2[NH2+]3)cc1	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1	mol593	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
9.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccc(F)c2C(N)=[NH+]3)cc1,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2[NH2+]3)cc1	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1	mol593	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
8.75	Hunt	1	0	CCC[NH+](CCC)CCc1ccc(O)c(NC(C)=O)c1	CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1,CCC[NH+](CCC)CCc1ccc([O-])c(NC(C)=O)c1	mol594	CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1
10.8	Hunt	0	-1	CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1,CCC[NH+](CCC)CCc1ccc([O-])c(NC(C)=O)c1	CCCN(CCC)CCc1ccc([O-])c(NC(C)=O)c1	mol594	CCCN(CCC)CCc1ccc(O)c(NC(C)=O)c1
2.7	Hunt	1	0	CON(C)C(=O)c1c(Cn2c(C)[nH+]c(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C	CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C	mol596	CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc2c1c(=O)n(C)c(=O)n2CC(C)C
9.0	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OC2CC[NH2+]CC2)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OC2CCNCC2)ccc1Cl	mol598	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)ccc1Cl
7.9	Hunt	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]c(=O)c(C#N)cc12	mol600	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12
4.5	Hunt	0	-1	C(=C/c1nn[nH]n1)\c1ccccc1	C(=C/c1nn[n-]n1)\c1ccccc1	mol601	C(=C/c1nn[nH]n1)\c1ccccc1
9.9	Hunt	1	0	C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	mol602	CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
9.53	Hunt	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	mol604	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1
4.7	Hunt	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc([N-]S(C)(=O)=O)sc12	mol605	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12
5.2	Hunt	0	-1	CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12	CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[n-]c2ccc(C#N)cc12,CS(=O)(=O)[N-]C(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12	mol607	CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
8.0	Hunt	0	-1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)[NH2+]1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1	O=C(O)[C@@H]1Cc2c([n-]c3ccccc23)[C@H](c2ccccc2)N1,O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1	mol608	O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1
8.4	Hunt	1	0	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2[NH2+]3)cn1,N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2c(F)ccc(F)c2C(N)=[NH+]3)cn1,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)c[nH+]1	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1	mol609	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
6.3	Hunt	1	0	""	""	mol610	[H]/N=c1/[nH]c(C)c(C)s1
6.29	AttenGpKa training set	1	0	""	""	mol610	[H]/N=c1/[nH]c(C)c(C)s1
7.73	Hunt	1	0	Cc1[nH+]ccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O	mol612	Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
9.62	Hunt	1	0	CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	mol614	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12
5.3	Hunt	2	1	COc1cc[nH+]c(CSc2[nH]c3ccccc3[nH+]2)c1	COc1ccnc(CSc2[nH]c3ccccc3[nH+]2)c1,COc1cc[nH+]c(CSc2nc3ccccc3[nH]2)c1	mol615	COc1ccnc(CSc2nc3ccccc3[nH]2)c1
9.5	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OCCC[NH2+]CCCO)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OCCCNCCCO)ccc1Cl	mol620	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCCNCCCO)ccc1Cl
7.18	Hunt	1	0	Cc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@@H](C2)O3)cc1NC(=O)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	Cc1ccc(C(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1NC(=O)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol621	Cc1ccc(C(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
6.2	Hunt	0	-1	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(-n2ncc(=O)[n-]c2=O)ccc1Cl	mol622	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
9.13	Hunt	1	0	Cc1cccc(C)c1OC[C@H](C)[NH3+]	Cc1cccc(C)c1OC[C@H](C)N	mol623	Cc1cccc(C)c1OC[C@H](C)N
6.1	Hunt	0	-1	O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl	O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[n-]c2=O)ccc1Cl	mol624	O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
9.1	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OC2CCNCC2)[nH+]cc1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OC2CC[NH2+]CC2)ncc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(OC2CCNCC2)ncc1Cl	mol625	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)ncc1Cl
6.52	Hunt	0	-1	N#Cc1c([O-])nc(N)[nH+]c1-c1ccccc1,N#Cc1c(O)nc(N)nc1-c1ccccc1,N#Cc1c([O-])nc([NH3+])nc1-c1ccccc1	N#Cc1c([O-])nc(N)nc1-c1ccccc1	mol627	N#Cc1c(O)nc(N)nc1-c1ccccc1
8.5	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc([NH+]2CCNCC2)ncc1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CC[NH2+]CC2)ncc1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CCNCC2)[nH+]cc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl	mol628	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl
9.27	Hunt	1	0	CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol630	CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
9.87	Hunt	1	0	CC(C)[NH2+]C[C@@H](O)COc1ccc(COCCOC(C)C)cc1	CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1	mol631	CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1
8.4	Hunt	1	0	C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	mol639	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
2.26	Hunt	1	0	CC(C)(C(=O)O)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C(=O)[O-])c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol640	CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
7.53	Hunt	0	-1	CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,CC(C)(C(=O)[O-])c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)[O-])c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	mol640	CC(C)(C(=O)O)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
2.6	Hunt	2	1	Cn1c([S@@+]([O-])Cc2cccc[nH+]2)[nH+]c2ccccc21	Cn1c([S@@+]([O-])Cc2cccc[nH+]2)nc2ccccc21,Cn1c([S@@+]([O-])Cc2ccccn2)[nH+]c2ccccc21	mol642	Cn1c([S@@+]([O-])Cc2ccccn2)nc2ccccc21
8.8	Hunt	0	-1	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[n-]1	mol643	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1
3.1	Hunt	2	1	[O-][S@@+](Cc1cccc[nH+]1)c1[nH]c2ccccc2[nH+]1	[O-][S@@+](Cc1cccc[nH+]1)c1nc2ccccc2[nH]1,[O-][S@@+](Cc1ccccn1)c1[nH]c2ccccc2[nH+]1	mol643	[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1
3.5	Hunt	0	-1	O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1	O=C([O-])C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1	mol650	O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1
10.13	Hunt	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1CCCCC1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1	mol660	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
6.98	Hunt	1	0	C[C@@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol661	C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
4.89	Hunt	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1	mol668	O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
6.05	Hunt	1	0	COc1c([NH+]2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	mol671	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.18	Hunt	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol671	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
6.36	Hunt	1	0	CO/[NH+]=C1\CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\C[NH+](c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/[NH+]=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN,CO/[NH+]=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+],CO/N=C1\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+],CO/[NH+]=C1\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1C[NH3+],CO/N=C1\CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+],CO/N=C1\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN	CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN,CO/[NH+]=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+],CO/N=C1\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN	mol672	CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN
8.6	Hunt	0	-1	CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN,CO/[NH+]=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+],CO/N=C1\C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN	CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1CN	mol672	CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN
3.22	Hunt	0	-1	COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1	COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	mol681	COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
5.82	Hunt	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	mol683	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21
8.87	Hunt	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	mol683	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21
3.78	Hunt	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol684	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O
3.68	OCHEM	0	-1	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-]	mol684	Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O
4.6	Hunt	0	-1	O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12	O=C([O-])c1ccccc1C(=O)Nc1cccc2ccccc12	mol695	O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
5.1	Hunt	0	-1	Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1	Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC2COC2)n1	mol703	Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1
3.76	Hunt	0	-1	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1	COc1nc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2CCC(F)(F)F)n1	mol715	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
2.34	Hunt	0	-1	COc1cc(OC)[nH+]c(Sc2cccc(Cl)c2C(=O)[O-])n1,COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1	COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1	mol717	COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
4.07	Hunt	0	-1	COC(=O)[C@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@H](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol763	COC(=O)[C@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1
5.2	Hunt	1	0	CC(=O)[C@H]([NH3+])C(=O)OCc1ccccc1	CC(=O)[C@H](N)C(=O)OCc1ccccc1	mol764	CC(=O)[C@H](N)C(=O)OCc1ccccc1
9.5	Hunt	0	-1	C[S@+]([O-])c1cccc(C(C)(C)C)c1O	C[S@+]([O-])c1cccc(C(C)(C)C)c1[O-]	mol765	C[S@+]([O-])c1cccc(C(C)(C)C)c1O
4.54	Hunt	0	-1	C/C(=C\C(=O)O)c1cc(C)cc(C)c1O	C/C(=C\C(=O)O)c1cc(C)cc(C)c1[O-],C/C(=C\C(=O)[O-])c1cc(C)cc(C)c1O	mol772	C/C(=C\C(=O)O)c1cc(C)cc(C)c1O
4.46	Hunt	0	-1	COC(=O)[C@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@](C)(CC(=O)[O-])c1ccccc1	mol773	COC(=O)[C@](C)(CC(=O)O)c1ccccc1
4.8	Hunt	0	-1	C[C@@H](CCCC(=O)O)c1ccccc1	C[C@@H](CCCC(=O)[O-])c1ccccc1	mol774	C[C@@H](CCCC(=O)O)c1ccccc1
10.85	Hunt	0	-1	CCc1cc(C(C)C)c(C)cc1O	CCc1cc(C(C)C)c(C)cc1[O-]	mol777	CCc1cc(C(C)C)c(C)cc1O
9.56	Hunt	0	-1	CCc1cc2c(O)ccc(CC)c2s1	CCc1cc2c([O-])ccc(CC)c2s1	mol788	CCc1cc2c(O)ccc(CC)c2s1
2.773	Hunt	0	-1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)O)cc1	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)[O-])cc1	mol790	CC(C)(C)c1ccc([S@@+]([O-])CC(=O)O)cc1
4.02	Hunt	0	-1	O=C(O)c1ccc([C@@]23CCC[C@@H]2C3)cc1	O=C([O-])c1ccc([C@@]23CCC[C@@H]2C3)cc1	mol804	O=C(O)c1ccc([C@@]23CCC[C@@H]2C3)cc1
9.94	Hunt	0	-1	CCc1ccc(O)c2c(CC)c(C)oc12	CCc1ccc([O-])c2c(CC)c(C)oc12	mol805	CCc1ccc(O)c2c(CC)c(C)oc12
4.65	Hunt	0	-1	COC(=O)C[C@](C)(Cc1ccccc1)C(=O)O	COC(=O)C[C@](C)(Cc1ccccc1)C(=O)[O-]	mol807	COC(=O)C[C@](C)(Cc1ccccc1)C(=O)O
4.18	Hunt	0	-1	CC[C@](CC(=O)OC)(C(=O)O)c1ccccc1	CC[C@](CC(=O)OC)(C(=O)[O-])c1ccccc1	mol808	CC[C@](CC(=O)OC)(C(=O)O)c1ccccc1
4.46	Hunt	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccccc1	mol809	CC[C@@](CC(=O)O)(C(=O)OC)c1ccccc1
2.3	Hunt	0	-1	O=C(O)c1cc(/N=[NH+]/c2ccccc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccccc2)ccc1O,O=C([O-])c1cc(/[NH+]=[NH+]/c2ccccc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccccc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccccc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccccc2)ccc1O	O=C([O-])c1cc(/N=[NH+]/c2ccccc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccccc2)ccc1O,O=C(O)c1cc(/N=N/c2ccccc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccccc2)ccc1[O-]	mol812	O=C(O)c1cc(/N=N/c2ccccc2)ccc1O
3.12	Hunt	1	0	O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)c(O)c1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])c(O)c1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc(O)c([O-])c1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)c(O)c1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)c(O)c1	O=C(O)c1ccccc1/[NH+]=N/c1ccc([O-])c(O)c1,O=C([O-])c1ccccc1/N=[NH+]/c1ccc(O)c(O)c1,O=C(O)c1ccccc1/N=[NH+]/c1ccc(O)c([O-])c1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)c([O-])c1,O=C(O)c1ccccc1/[NH+]=[NH+]/c1ccc([O-])c([O-])c1,O=C([O-])c1ccccc1/[NH+]=N/c1ccc(O)c(O)c1,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])c(O)c1,O=C(O)c1ccccc1/[NH+]=N/c1ccc(O)c([O-])c1,O=C(O)c1ccccc1/N=[NH+]/c1ccc([O-])c(O)c1,O=C(O)c1ccccc1/N=N/c1ccc(O)c(O)c1	mol813	O=C(O)c1ccccc1/N=N/c1ccc(O)c(O)c1
3.7	Hunt	0	-1	CC[C@@](CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	CC[C@@](CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol815	CC[C@@](CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
4.4	Hunt	0	-1	COC(=O)C[C@](C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O	COC(=O)C[C@](C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol816	COC(=O)C[C@](C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
4.29	Hunt	0	-1	CC[C@@](CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)[O-])(C(=O)OC)c1ccc([N+](=O)[O-])cc1	mol817	CC[C@@](CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
2.5	Hunt	0	-1	O=C([O-])c1cc(/[NH+]=N/c2ccc(Cl)cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(Cl)cc2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(Cl)cc2)ccc1O,O=C(O)c1cc(/N=[NH+]/c2ccc(Cl)cc2)ccc1[O-]	O=C([O-])c1cc(/N=[NH+]/c2ccc(Cl)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(Cl)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(Cl)cc2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(Cl)cc2)ccc1[O-]	mol818	O=C(O)c1cc(/N=N/c2ccc(Cl)cc2)ccc1O
4.16	Hunt	0	-1	O=C(O)c1ccc([C@@]23CCCC[C@@H]2C3)cc1	O=C([O-])c1ccc([C@@]23CCCC[C@@H]2C3)cc1	mol830	O=C(O)c1ccc([C@@]23CCCC[C@@H]2C3)cc1
2.12	Hunt	1	0	Cc1ccccc1/[NH+]=[NH+]/c1ccc([O-])c(C(=O)O)c1,Cc1ccccc1/[NH+]=[NH+]/c1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1/N=[NH+]/c1ccc(O)c(C(=O)O)c1,Cc1ccccc1/[NH+]=N/c1ccc(O)c(C(=O)O)c1	Cc1ccccc1/[NH+]=[NH+]/c1ccc([O-])c(C(=O)[O-])c1,Cc1ccccc1/N=[NH+]/c1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1/[NH+]=N/c1ccc([O-])c(C(=O)O)c1,Cc1ccccc1/N=[NH+]/c1ccc([O-])c(C(=O)O)c1,Cc1ccccc1/[NH+]=N/c1ccc(O)c(C(=O)[O-])c1,Cc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1	mol832	Cc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1
9.1	Hunt	0	-1	Oc1ccc(/N=N/c2ccccn2)c2ccccc12,[O-]c1ccc(/N=N/c2cccc[nH+]2)c2ccccc12,[O-]c1ccc(/N=[NH+]/c2ccccn2)c2ccccc12,[O-]c1ccc(/[NH+]=N/c2ccccn2)c2ccccc12	[O-]c1ccc(/N=N/c2ccccn2)c2ccccc12	mol840	Oc1ccc(/N=N/c2ccccn2)c2ccccc12
6.9	Hunt	1	0	CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1	CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1	mol845	CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc([N+](=O)[O-])cc2)C1
8.64	Hunt	1	0	C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	mol863	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1
9.55	Hunt	1	0	CC[NH2+]CCC(=O)C(c1ccccc1)c1ccccc1	CCNCCC(=O)C(c1ccccc1)c1ccccc1	mol867	CCNCCC(=O)C(c1ccccc1)c1ccccc1
9.55000019073486	QSARToolbox	1	0	CC[NH2+]CCC(=O)C(c1ccccc1)c1ccccc1	CCNCCC(=O)C(c1ccccc1)c1ccccc1	mol867	CCNCCC(=O)C(c1ccccc1)c1ccccc1
10.88	Hunt	0	-1	C[C@H](CCC(C(=O)[O-])(c1ccccc1)c1ccccc1)[NH+](C)C,C[C@H](CCC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C	C[C@H](CCC(C(=O)[O-])(c1ccccc1)c1ccccc1)N(C)C	mol886	C[C@H](CCC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C
10.12	Hunt	1	0	CCOC(=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol895	CCOC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
8.9	Hunt	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+](C)C	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C	mol919	C[C@@H](C=C(c1cccs1)c1cccs1)N(C)C
6.95	Hunt	1	0	c1ccc(C([NH2+]CC2CCCCC2)c2ccccc2)cc1	c1ccc(C(NCC2CCCCC2)c2ccccc2)cc1	mol961	c1ccc(C(NCC2CCCCC2)c2ccccc2)cc1
5.93	Hunt	1	0	CC(C)(C)[NH2+]c1ccc(Br)cc1	CC(C)(C)Nc1ccc(Br)cc1	mol980	CC(C)(C)Nc1ccc(Br)cc1
5.92999982833862	QSARToolbox	1	0	CC(C)(C)[NH2+]c1ccc(Br)cc1	CC(C)(C)Nc1ccc(Br)cc1	mol980	CC(C)(C)Nc1ccc(Br)cc1
6.08	AttenGpKa training set	1	0	CC(C)(C)[NH2+]c1ccc(Br)cc1	CC(C)(C)Nc1ccc(Br)cc1	mol980	CC(C)(C)Nc1ccc(Br)cc1
3.27	Hunt	0	-1	O=C(O)c1cccc(Cl)c1CO	O=C([O-])c1cccc(Cl)c1CO	mol1009	O=C(O)c1cccc(Cl)c1CO
3.26999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(Cl)c1CO	O=C([O-])c1cccc(Cl)c1CO	mol1009	O=C(O)c1cccc(Cl)c1CO
2.26	Hunt	0	-1	O=C(O)c1c(Cl)cccc1CO	O=C([O-])c1c(Cl)cccc1CO	mol1013	O=C(O)c1c(Cl)cccc1CO
2.25999999046326	QSARToolbox	0	-1	O=C(O)c1c(Cl)cccc1CO	O=C([O-])c1c(Cl)cccc1CO	mol1013	O=C(O)c1c(Cl)cccc1CO
-0.23	Hunt	1	0	C[NH+](C)c1c(Cl)cc([N+](=O)[O-])cc1Cl	CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl	mol1023	CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl
0.18	Hunt	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.195	OCHEM	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.21	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol1024	CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.25	Hunt	0	-1	O=C(O)c1c(Br)cccc1CO	O=C([O-])c1c(Br)cccc1CO	mol1038	O=C(O)c1c(Br)cccc1CO
6.3	Hunt	1	0	CC(C)C(C)(C)[NH2+]c1ccccc1	CC(C)C(C)(C)Nc1ccccc1	mol1054	CC(C)C(C)(C)Nc1ccccc1
3.58	Hunt	0	-1	COc1cccc(C(=O)O)c1CO	COc1cccc(C(=O)[O-])c1CO	mol1063	COc1cccc(C(=O)O)c1CO
3.57999992370605	QSARToolbox	0	-1	COc1cccc(C(=O)O)c1CO	COc1cccc(C(=O)[O-])c1CO	mol1063	COc1cccc(C(=O)O)c1CO
3.37	Hunt	0	-1	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O	O=C([O-])c1cccc2c1C(=O)c1ccccc1C2=O	mol1107	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O
3.36999988555908	QSARToolbox	0	-1	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O	O=C([O-])c1cccc2c1C(=O)c1ccccc1C2=O	mol1107	O=C(O)c1cccc2c1C(=O)c1ccccc1C2=O
3.42	Hunt	0	-1	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O	mol1108	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
3.42000007629395	QSARToolbox	0	-1	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O	mol1108	O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
8.42	Hunt	1	0	CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	CC[C@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,CC[C@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol1112	CC[C@H](N)[C@@H](O)c1ccc(O)c(O)c1
9.53	Hunt	0	-1	[NH3+]C[C@H](O)c1ccc([O-])cc1,NC[C@H](O)c1ccc(O)cc1	NC[C@H](O)c1ccc([O-])cc1	mol1114	NC[C@H](O)c1ccc(O)cc1
8.7	Hunt	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])cc1,C[C@@H](N)[C@@H](O)c1ccc(O)cc1	mol1116	C[C@@H](N)[C@@H](O)c1ccc(O)cc1
5.30000019073486	QSARToolbox	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)cc1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])cc1,C[C@@H](N)[C@@H](O)c1ccc(O)cc1	mol1116	C[C@@H](N)[C@@H](O)c1ccc(O)cc1
9.6	Hunt	1	0	COc1ccc(C[C@@H](C)[NH3+])cc1OC	COc1ccc(C[C@@H](C)N)cc1OC	mol1122	COc1ccc(C[C@@H](C)N)cc1OC
9.99	Hunt	1	0	COc1ccc(C[C@@H](C)[NH3+])cc1	COc1ccc(C[C@@H](C)N)cc1	mol1125	COc1ccc(C[C@@H](C)N)cc1
9.53	OCHEM	1	0	COc1ccc(C[C@@H](C)[NH3+])cc1	COc1ccc(C[C@@H](C)N)cc1	mol1125	COc1ccc(C[C@@H](C)N)cc1
7.8	Hunt	1	0	c1ccc(CCC[NH2+]C(CC2CCCCC2)CC2CCCCC2)cc1	c1ccc(CCCNC(CC2CCCCC2)CC2CCCCC2)cc1	mol1126	c1ccc(CCCNC(CC2CCCCC2)CC2CCCCC2)cc1
5.59	Hunt	1	0	[NH2+]=C(c1ccccc1)c1ccccc1Cl	[H]/N=C(\c1ccccc1)c1ccccc1Cl,N=C(c1ccccc1)c1ccccc1Cl	mol1129	[H]/N=C(\c1ccccc1)c1ccccc1Cl
5.69	Hunt	1	0	[NH2+]=C(c1ccccc1)c1cccc(Cl)c1	N=C(c1ccccc1)c1cccc(Cl)c1,[H]/N=C(\c1ccccc1)c1cccc(Cl)c1	mol1130	[H]/N=C(\c1ccccc1)c1cccc(Cl)c1
7.23	Hunt	1	0	C[C@H](Cc1ccccc1)[NH2+]CCC#N	C[C@H](Cc1ccccc1)NCCC#N	mol1131	C[C@H](Cc1ccccc1)NCCC#N
8.85	Hunt	1	0	CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1	CC(C)N[C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1,CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1,CC(C)[NH2+][C@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1	mol1133	CC(C)N[C@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1
8.85	Hunt	0	-1	Oc1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1O,[O-]c1cc([C@@H](O)C[NH2+]c2ccccc2)ccc1O	[O-]c1cc([C@@H](O)CNc2ccccc2)ccc1O,[O-]c1ccc([C@@H](O)CNc2ccccc2)cc1O,[O-]c1ccc([C@@H](O)C[NH2+]c2ccccc2)cc1[O-]	mol1136	Oc1ccc([C@@H](O)CNc2ccccc2)cc1O
8.57	Hunt	1	0	CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CCCNC[C@H](O)c1ccc(O)c(O)c1,CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1	mol1137	CCCNC[C@H](O)c1ccc(O)c(O)c1
9.81	Hunt	1	0	C[NH2+][C@H](C)Cc1ccc(OC)c(OC)c1	CN[C@H](C)Cc1ccc(OC)c(OC)c1	mol1139	CN[C@H](C)Cc1ccc(OC)c(OC)c1
9.56	Hunt	0	-1	CN(C)C[C@H](O)c1ccc(O)cc1,C[NH+](C)C[C@H](O)c1ccc([O-])cc1	CN(C)C[C@H](O)c1ccc([O-])cc1	mol1140	CN(C)C[C@H](O)c1ccc(O)cc1
9.4	Hunt	1	0	C[C@H](Cc1ccccc1)[NH+](C)C	C[C@H](Cc1ccccc1)N(C)C	mol1141	C[C@H](Cc1ccccc1)N(C)C
5.0	Hunt	1	0	[NH2+]=C(c1ccccc1)c1ccccc1O	N=C(c1ccccc1)c1ccccc1O,[H]/N=C(\c1ccccc1)c1ccccc1O,[NH2+]=C(c1ccccc1)c1ccccc1[O-]	mol1143	[H]/N=C(\c1ccccc1)c1ccccc1O
5.08	Hunt	1	0	[NH2+]=C(c1ccccc1)c1cccc(O)c1	[H]/N=C(\c1ccccc1)c1cccc(O)c1,[NH2+]=C(c1ccccc1)c1cccc([O-])c1,N=C(c1ccccc1)c1cccc(O)c1	mol1144	[H]/N=C(\c1ccccc1)c1cccc(O)c1
8.3	Hunt	1	0	COc1ccc(C(=[NH2+])c2ccccc2)c(OC)c1	COc1ccc(C(=N)c2ccccc2)c(OC)c1,[H]/N=C(\c1ccccc1)c1ccc(OC)cc1OC	mol1148	[H]/N=C(\c1ccccc1)c1ccc(OC)cc1OC
6.79	Hunt	1	0	Cc1ccc(C(=[NH2+])c2ccccc2)c(C)c1	Cc1ccc(C(=N)c2ccccc2)c(C)c1,[H]/N=C(\c1ccccc1)c1ccc(C)cc1C	mol1149	[H]/N=C(\c1ccccc1)c1ccc(C)cc1C
6.79	Hunt	1	0	Cc1ccc(C)c(C(=[NH2+])c2ccccc2)c1	[H]/N=C(\c1ccccc1)c1cc(C)ccc1C,Cc1ccc(C)c(C(=N)c2ccccc2)c1	mol1150	[H]/N=C(\c1ccccc1)c1cc(C)ccc1C
6.29	Hunt	1	0	Cc1cccc(C)c1C(=[NH2+])c1ccccc1	[H]/N=C(\c1ccccc1)c1c(C)cccc1C,Cc1cccc(C)c1C(=N)c1ccccc1	mol1151	[H]/N=C(\c1ccccc1)c1c(C)cccc1C
7.18	Hunt	1	0	Cc1cc(C)cc(C(=[NH2+])c2ccccc2)c1	Cc1cc(C)cc(C(=N)c2ccccc2)c1,[H]/N=C(\c1ccccc1)c1cc(C)cc(C)c1	mol1152	[H]/N=C(\c1ccccc1)c1cc(C)cc(C)c1
6.59	Hunt	1	0	COc1cccc(C(=[NH2+])c2ccccc2)c1	COc1cccc(C(=N)c2ccccc2)c1,[H]/N=C(\c1ccccc1)c1cccc(OC)c1	mol1153	[H]/N=C(\c1ccccc1)c1cccc(OC)c1
10.07	Hunt	1	0	C[NH2+]C[C@H](C)c1ccccc1	CNC[C@H](C)c1ccccc1	mol1156	CNC[C@H](C)c1ccccc1
9.87	OCHEM	1	0	C[NH2+]C[C@H](C)c1ccccc1	CNC[C@H](C)c1ccccc1	mol1156	CNC[C@H](C)c1ccccc1
7.8	Hunt	1	0	COc1ccc(C[NH2+]C(CC2CCCCC2)CC2CCCCC2)cc1	COc1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1	mol1159	COc1ccc(CNC(CC2CCCCC2)CC2CCCCC2)cc1
8.13	Hunt	1	0	[NH3+][C@@H]1Cc2ccccc2[C@H]1O	N[C@@H]1Cc2ccccc2[C@H]1O	mol1181	N[C@@H]1Cc2ccccc2[C@H]1O
6.46	Hunt	1	0	c1ccc2c(c1)CC[C@@H]2[NH2+][C@H]1CCc2ccccc21	c1ccc2c(c1)CC[C@@H]2N[C@H]1CCc2ccccc21	mol1182	c1ccc2c(c1)CC[C@@H]2N[C@H]1CCc2ccccc21
6.87	Hunt	1	0	C[C@H]([NH2+][C@H]1CCc2ccccc21)c1ccccc1	C[C@H](N[C@H]1CCc2ccccc21)c1ccccc1	mol1183	C[C@H](N[C@H]1CCc2ccccc21)c1ccccc1
-0.46	Hunt	1	0	O=[N+]([O-])c1cccc([NH2+][C@H]2CCc3ccccc32)c1	O=[N+]([O-])c1cccc(N[C@H]2CCc3ccccc32)c1	mol1184	O=[N+]([O-])c1cccc(N[C@H]2CCc3ccccc32)c1
-1.13	Hunt	1	0	O=[N+]([O-])c1ccc([NH2+][C@H]2CCc3ccccc32)cc1	O=[N+]([O-])c1ccc(N[C@H]2CCc3ccccc32)cc1	mol1185	O=[N+]([O-])c1ccc(N[C@H]2CCc3ccccc32)cc1
1.8	Hunt	1	0	c1ccc([NH2+][C@H]2CCc3ccccc32)cc1	c1ccc(N[C@H]2CCc3ccccc32)cc1	mol1186	c1ccc(N[C@H]2CCc3ccccc32)cc1
0.83	Hunt	1	0	Cc1ccccc1[NH2+][C@H]1CCc2ccccc21	Cc1ccccc1N[C@H]1CCc2ccccc21	mol1187	Cc1ccccc1N[C@H]1CCc2ccccc21
2.49	Hunt	1	0	Cc1cccc([NH2+][C@H]2CCc3ccccc32)c1	Cc1cccc(N[C@H]2CCc3ccccc32)c1	mol1188	Cc1cccc(N[C@H]2CCc3ccccc32)c1
1.8	Hunt	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1	Cc1ccc(N[C@H]2CCc3ccccc32)cc1	mol1189	Cc1ccc(N[C@H]2CCc3ccccc32)cc1
9.63	Hunt	1	0	[NH3+][C@@H]1CCCc2ccccc21	N[C@@H]1CCCc2ccccc21	mol1214	N[C@@H]1CCCc2ccccc21
9.93	Hunt	1	0	[NH3+][C@@H]1CCc2ccccc2C1	N[C@@H]1CCc2ccccc2C1	mol1215	N[C@@H]1CCc2ccccc2C1
9.71	Hunt	1	0	CCCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCCN(C)[C@@H]1CCc2ccccc2C1	mol1218	CCCCN(C)[C@@H]1CCc2ccccc2C1
9.5	Hunt	1	0	C[NH+](C)[C@@H]1CCc2ccccc2C1	CN(C)[C@@H]1CCc2ccccc2C1	mol1220	CN(C)[C@@H]1CCc2ccccc2C1
9.83	Hunt	1	0	CCC[NH+](C)[C@@H]1CCc2ccccc2C1	CCCN(C)[C@@H]1CCc2ccccc2C1	mol1223	CCCN(C)[C@@H]1CCc2ccccc2C1
9.54	Hunt	1	0	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)N1	mol1237	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)N1
8.41	Hunt	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCC1	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCCC1	mol1248	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCCC1
7.41	Hunt	1	0	C[C@@H]1CCCC[NH+]1[C@@H](C)C=C(c1cccs1)c1cccs1	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1	mol1249	C[C@@H]1CCCCN1[C@@H](C)C=C(c1cccs1)c1cccs1
8.23	Hunt	1	0	C[C@@H]1CCC[NH+]([C@@H](C)C=C(c2cccs2)c2cccs2)C1	C[C@@H]1CCCN([C@@H](C)C=C(c2cccs2)c2cccs2)C1	mol1250	C[C@@H]1CCCN([C@@H](C)C=C(c2cccs2)c2cccs2)C1
8.15	Hunt	1	0	CC1CC[NH+]([C@@H](C)C=C(c2cccs2)c2cccs2)CC1	CC1CCN([C@@H](C)C=C(c2cccs2)c2cccs2)CC1	mol1251	CC1CCN([C@@H](C)C=C(c2cccs2)c2cccs2)CC1
9.67	Hunt	1	0	CC[C@@H](C)[NH+]1CCC(c2ccccc2)(c2ccccc2)CC1	CC[C@@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1	mol1252	CC[C@@H](C)N1CCC(c2ccccc2)(c2ccccc2)CC1
3.53	Hunt	0	-1	C[C@](O)(C(=O)O)c1ccccc1	C[C@](O)(C(=O)[O-])c1ccccc1	mol1269	C[C@](O)(C(=O)O)c1ccccc1
4.398	Hunt	0	-1	O=C(O)C[C@H](O)c1ccccc1	O=C([O-])C[C@H](O)c1ccccc1	mol1270	O=C(O)C[C@H](O)c1ccccc1
8.84	Hunt	1	0	CNc1cccc(C)[nH+]1,C[NH2+]c1cccc(C)n1	CNc1cccc(C)n1	mol1280	CNc1cccc(C)n1
9.1	Hunt	1	0	c1ccc([C@H]2CCCC[NH2+]2)nc1,c1ccc([C@H]2CCCCN2)[nH+]c1	c1ccc([C@H]2CCCCN2)nc1	mol1287	c1ccc([C@H]2CCCCN2)nc1
10.31	Hunt	1	0	c1ccc(C[C@@H]2CCC[NH2+]2)cc1	c1ccc(C[C@@H]2CCCN2)cc1	mol1300	c1ccc(C[C@@H]2CCCN2)cc1
8.9	Hunt	1	0	COc1ccc([C@@H]2CCC[NH+]2C)cc1	COc1ccc([C@@H]2CCCN2C)cc1	mol1306	COc1ccc([C@@H]2CCCN2C)cc1
8.8	Hunt	1	0	C[NH+]1CCC[C@H]1c1ccccc1	CN1CCC[C@H]1c1ccccc1	mol1307	CN1CCC[C@H]1c1ccccc1
9.35	Hunt	1	0	c1csc([C@@H]2CCC[NH2+]2)c1	c1csc([C@@H]2CCCN2)c1	mol1310	c1csc([C@@H]2CCCN2)c1
11.84	Hunt	1	0	CCCCC1=CCC[NH+]1C	CCCCC1=CCCN1C	mol1313	CCCCC1=CCCN1C
4.24	Hunt	0	-1	O=C(O)[C@H](O)c1cccc(F)c1	O=C([O-])[C@H](O)c1cccc(F)c1	mol1317	O=C(O)[C@H](O)c1cccc(F)c1
3.23	Hunt	0	-1	O=C(O)[C@H](O)c1cccc(Br)c1	O=C([O-])[C@H](O)c1cccc(Br)c1	mol1318	O=C(O)[C@H](O)c1cccc(Br)c1
3.26	Hunt	0	-1	O=C(O)[C@H](O)c1cccc(I)c1	O=C([O-])[C@H](O)c1cccc(I)c1	mol1319	O=C(O)[C@H](O)c1cccc(I)c1
6.23	Hunt	1	0	CC(=O)[C@H](C[NH+]1CCOCC1)c1ccccc1	CC(=O)[C@H](CN1CCOCC1)c1ccccc1	mol1321	CC(=O)[C@H](CN1CCOCC1)c1ccccc1
6.17	Hunt	1	0	O=C(c1ccccc1)[C@@H](C[NH+]1CCOCC1)c1ccccc1	O=C(c1ccccc1)[C@@H](CN1CCOCC1)c1ccccc1	mol1323	O=C(c1ccccc1)[C@@H](CN1CCOCC1)c1ccccc1
6.05	Hunt	1	0	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1	mol1325	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1
7.12	Hunt	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCOCC1	mol1329	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCOCC1
6.85	Hunt	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol1330	C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1
3.899	Hunt	0	-1	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1337	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.9	OCHEM	0	-1	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1337	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.90000009536743	QSARToolbox	0	-1	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1337	COC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.0	Hunt	0	-1	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol1338	COC(=O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
4.36	Hunt	0	-1	COC(=O)[C@H](CC(=O)O)c1ccccc1	COC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol1347	COC(=O)[C@H](CC(=O)O)c1ccccc1
4.05	Hunt	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccccc1	COC(=O)C[C@@H](C(=O)[O-])c1ccccc1	mol1349	COC(=O)C[C@@H](C(=O)O)c1ccccc1
8.7	Hunt	0	-1	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	[O-]c1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
4.0	OCHEM	1	0	Oc1c(Cl)ccc2ccc[nH+]c12	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
7.69999980926514	QSARToolbox	0	-1	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	[O-]c1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
7.7	AttenGpKa training set	0	-1	[O-]c1c(Cl)ccc2ccc[nH+]c12,Oc1c(Cl)ccc2cccnc12	[O-]c1c(Cl)ccc2cccnc12	mol1383	Oc1c(Cl)ccc2cccnc12
9.7	Hunt	0	-1	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	CCCc1ccc([O-])c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
5.0	QSARToolbox	1	0	CCCc1ccc(O)c2[nH+]cccc12	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
9.69999980926514	QSARToolbox	0	-1	CCCc1ccc([O-])c2[nH+]cccc12,CCCc1ccc(O)c2ncccc12	CCCc1ccc([O-])c2ncccc12	mol1396	CCCc1ccc(O)c2ncccc12
10.23	Hunt	1	0	c1ccc([C@@H]2C[NH+]3CCC2CC3)cc1	c1ccc([C@@H]2CN3CCC2CC3)cc1	mol1405	c1ccc([C@@H]2CN3CCC2CC3)cc1
9.1	Hunt	1	0	C1=C(c2ccccc2)C2CC[NH+]1CC2	C1=C(c2ccccc2)C2CCN1CC2	mol1406	C1=C(c2ccccc2)C2CCN1CC2
0.16	Hunt	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
0.68	OCHEM	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
0.170000001788139	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
1.66999995708466	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
0.425	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
-3.4	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2ccccc12	O=S(=O)([O-])c1cccc2ccccc12	mol1439	O=S(=O)(O)c1cccc2ccccc12
8.33	Hunt	1	0	Cc1ccc([C@@H]2C[C@H]2[NH3+])cc1	Cc1ccc([C@@H]2C[C@H]2N)cc1	mol1448	Cc1ccc([C@@H]2C[C@H]2N)cc1
3.24	Hunt	1	0	[NH3+]c1cccc(C(=O)OC(F)(F)C(F)(F)F)c1	Nc1cccc(C(=O)OC(F)(F)C(F)(F)F)c1	mol1457	Nc1cccc(C(=O)OC(F)(F)C(F)(F)F)c1
3.78	Hunt	1	0	[NH3+]c1ccc(C(=O)OC(F)(F)C(F)(F)F)cc1	Nc1ccc(C(=O)OC(F)(F)C(F)(F)F)cc1	mol1458	Nc1ccc(C(=O)OC(F)(F)C(F)(F)F)cc1
9.45	Hunt	1	0	CCC[C@H]([NH3+])c1ccccc1	CCC[C@H](N)c1ccccc1	mol1470	CCC[C@H](N)c1ccccc1
9.88	Hunt	1	0	C[C@H]([NH3+])c1cccc(Br)c1	C[C@H](N)c1cccc(Br)c1	mol1471	C[C@H](N)c1cccc(Br)c1
8.8	Hunt	1	0	C[C@H]([NH3+])c1ccccc1Cl	C[C@H](N)c1ccccc1Cl	mol1472	C[C@H](N)c1ccccc1Cl
9.1	Hunt	1	0	C[C@H]([NH3+])c1ccc(Cl)cc1	C[C@H](N)c1ccc(Cl)cc1	mol1473	C[C@H](N)c1ccc(Cl)cc1
9.22	Hunt	1	0	C[C@H]([NH3+])c1ccc(F)cc1	C[C@H](N)c1ccc(F)cc1	mol1474	C[C@H](N)c1ccc(F)cc1
9.47	Hunt	1	0	COc1ccc([C@H](C)[NH3+])cc1	COc1ccc([C@H](C)N)cc1	mol1475	COc1ccc([C@H](C)N)cc1
9.41	Hunt	1	0	Cc1cccc([C@H](C)[NH3+])c1	Cc1cccc([C@H](C)N)c1	mol1476	Cc1cccc([C@H](C)N)c1
8.56	Hunt	1	0	C[C@H]([NH3+])c1cccc([N+](=O)[O-])c1	C[C@H](N)c1cccc([N+](=O)[O-])c1	mol1477	C[C@H](N)c1cccc([N+](=O)[O-])c1
8.5	Hunt	1	0	C[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	C[C@H](N)c1ccc([N+](=O)[O-])cc1	mol1478	C[C@H](N)c1ccc([N+](=O)[O-])cc1
8.77	Hunt	1	0	C[C@H]([NH3+])c1cccc(C(F)(F)F)c1	C[C@H](N)c1cccc(C(F)(F)F)c1	mol1479	C[C@H](N)c1cccc(C(F)(F)F)c1
8.87	Hunt	1	0	CCCCC[C@@H]([NH3+])c1ccccc1	CCCCC[C@@H](N)c1ccccc1	mol1480	CCCCC[C@@H](N)c1ccccc1
8.78	Hunt	1	0	[NH3+]C[C@H](O)c1ccc(Cl)c(Cl)c1	NC[C@H](O)c1ccc(Cl)c(Cl)c1	mol1481	NC[C@H](O)c1ccc(Cl)c(Cl)c1
9.18	Hunt	1	0	COc1ccc(OC)c(C[C@@H]([NH3+])CO)c1	COc1ccc(OC)c(C[C@@H](N)CO)c1	mol1482	COc1ccc(OC)c(C[C@@H](N)CO)c1
9.47	Hunt	1	0	CC(C)C[C@H]([NH3+])c1ccccc1	CC(C)C[C@H](N)c1ccccc1	mol1483	CC(C)C[C@H](N)c1ccccc1
8.47	Hunt	1	0	CC(C)C[C@H]([NH3+])c1ccc(Cl)cc1	CC(C)C[C@H](N)c1ccc(Cl)cc1	mol1484	CC(C)C[C@H](N)c1ccc(Cl)cc1
9.25	Hunt	1	0	CC(C)C[C@H]([NH3+])c1ccc(F)cc1	CC(C)C[C@H](N)c1ccc(F)cc1	mol1485	CC(C)C[C@H](N)c1ccc(F)cc1
9.02	Hunt	1	0	CC(C)CC[C@H]([NH3+])c1ccccc1	CC(C)CC[C@H](N)c1ccccc1	mol1486	CC(C)CC[C@H](N)c1ccccc1
9.45	Hunt	1	0	CCCC[C@H]([NH3+])c1ccccc1	CCCC[C@H](N)c1ccccc1	mol1487	CCCC[C@H](N)c1ccccc1
8.85	Hunt	1	0	CCCC[C@H]([NH3+])c1ccc(Cl)cc1	CCCC[C@H](N)c1ccc(Cl)cc1	mol1488	CCCC[C@H](N)c1ccc(Cl)cc1
9.15	Hunt	1	0	CCCC[C@H]([NH3+])c1ccc(F)cc1	CCCC[C@H](N)c1ccc(F)cc1	mol1489	CCCC[C@H](N)c1ccc(F)cc1
9.3	Hunt	1	0	CC[C@@H]([NH3+])c1ccccc1	CC[C@@H](N)c1ccccc1	mol1490	CC[C@@H](N)c1ccccc1
9.08	Hunt	1	0	CC[C@@H]([NH3+])c1ccc(Br)cc1	CC[C@@H](N)c1ccc(Br)cc1	mol1492	CC[C@@H](N)c1ccc(Br)cc1
9.1	Hunt	1	0	CC[C@@H]([NH3+])c1ccc(Cl)cc1	CC[C@@H](N)c1ccc(Cl)cc1	mol1493	CC[C@@H](N)c1ccc(Cl)cc1
9.4	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1Br	CC(C)NC[C@H](O)c1ccccc1Br	mol1495	CC(C)NC[C@H](O)c1ccccc1Br
9.37	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(Br)c1	CC(C)NC[C@H](O)c1cccc(Br)c1	mol1496	CC(C)NC[C@H](O)c1cccc(Br)c1
9.26	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Br)cc1	CC(C)NC[C@H](O)c1ccc(Br)cc1	mol1497	CC(C)NC[C@H](O)c1ccc(Br)cc1
9.51	Hunt	1	0	CCCCOc1ccc([C@@H](O)C[NH2+]C)cc1OC	CCCCOc1ccc([C@@H](O)CNC)cc1OC	mol1498	CCCCOc1ccc([C@@H](O)CNC)cc1OC
9.51	Hunt	1	0	CC(C)(C)[NH2+]C[C@H](O)c1ccc(F)c(F)c1	CC(C)(C)NC[C@H](O)c1ccc(F)c(F)c1	mol1499	CC(C)(C)NC[C@H](O)c1ccc(F)c(F)c1
9.56	Hunt	1	0	CCCC[NH2+]C[C@H](O)c1ccc(OC)c(OC)c1	CCCCNC[C@H](O)c1ccc(OC)c(OC)c1	mol1500	CCCCNC[C@H](O)c1ccc(OC)c(OC)c1
9.48	Hunt	1	0	CC[C@@H](C)[NH2+]C[C@H](O)c1ccc(OC)c(OC)c1	CC[C@@H](C)NC[C@H](O)c1ccc(OC)c(OC)c1	mol1501	CC[C@@H](C)NC[C@H](O)c1ccc(OC)c(OC)c1
9.73	Hunt	1	0	COc1ccc([C@@H](O)C[NH2+]C(C)(C)C)cc1OC	COc1ccc([C@@H](O)CNC(C)(C)C)cc1OC	mol1502	COc1ccc([C@@H](O)CNC(C)(C)C)cc1OC
9.43	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1Cl	CC(C)NC[C@H](O)c1ccccc1Cl	mol1503	CC(C)NC[C@H](O)c1ccccc1Cl
9.42	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(Cl)c1	CC(C)NC[C@H](O)c1cccc(Cl)c1	mol1504	CC(C)NC[C@H](O)c1cccc(Cl)c1
9.21	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Cl)cc1	CC(C)NC[C@H](O)c1ccc(Cl)cc1	mol1505	CC(C)NC[C@H](O)c1ccc(Cl)cc1
9.33	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(C#N)c1	CC(C)NC[C@H](O)c1cccc(C#N)c1	mol1506	CC(C)NC[C@H](O)c1cccc(C#N)c1
9.01	Hunt	1	0	C[NH2+]C[C@H](O)c1ccc(C2CCCCC2)cc1	CNC[C@H](O)c1ccc(C2CCCCC2)cc1	mol1507	CNC[C@H](O)c1ccc(C2CCCCC2)cc1
9.29	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Br)c(Br)c1	CC(C)NC[C@H](O)c1ccc(Br)c(Br)c1	mol1508	CC(C)NC[C@H](O)c1ccc(Br)c(Br)c1
9.36	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(F)c(F)c1	CC(C)NC[C@H](O)c1ccc(F)c(F)c1	mol1512	CC(C)NC[C@H](O)c1ccc(F)c(F)c1
9.257	Hunt	0	-1	C[NH+](C)C[C@H](O)c1ccc([O-])c(O)c1,CN(C)C[C@H](O)c1ccc(O)c(O)c1,C[NH+](C)C[C@H](O)c1ccc(O)c([O-])c1	CN(C)C[C@H](O)c1ccc([O-])c(O)c1,C[NH+](C)C[C@H](O)c1ccc([O-])c([O-])c1,CN(C)C[C@H](O)c1ccc(O)c([O-])c1	mol1514	CN(C)C[C@H](O)c1ccc(O)c(O)c1
9.52	Hunt	0	-1	COc1cc([C@@H](O)CN(C)C)ccc1O,COc1cc([C@@H](O)C[NH+](C)C)ccc1[O-]	COc1cc([C@@H](O)CN(C)C)ccc1[O-]	mol1515	COc1cc([C@@H](O)CN(C)C)ccc1O
9.61	Hunt	1	0	CC[NH2+]C[C@H](O)c1ccc(OC)c(OC)c1	CCNC[C@H](O)c1ccc(OC)c(OC)c1	mol1516	CCNC[C@H](O)c1ccc(OC)c(OC)c1
8.983	Hunt	1	0	CC[NH2+]C[C@H](O)c1cccc(O)c1	CCNC[C@H](O)c1cccc(O)c1,CC[NH2+]C[C@H](O)c1cccc([O-])c1	mol1517	CCNC[C@H](O)c1cccc(O)c1
9.35	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(F)cc1	CC(C)NC[C@H](O)c1ccc(F)cc1	mol1518	CC(C)NC[C@H](O)c1ccc(F)cc1
9.52	Hunt	0	-1	C[NH2+]C[C@H](O)c1ccc([O-])c(OC)c1,CNC[C@H](O)c1ccc(O)c(OC)c1	CNC[C@H](O)c1ccc([O-])c(OC)c1	mol1519	CNC[C@H](O)c1ccc(O)c(OC)c1
9.28	Hunt	1	0	COc1ccc([C@@H](O)C[NH2+]CC(C)C)cc1OC	COc1ccc([C@@H](O)CNCC(C)C)cc1OC	mol1520	COc1ccc([C@@H](O)CNCC(C)C)cc1OC
9.5	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1	CC(C)NC[C@H](O)c1ccccc1	mol1521	CC(C)NC[C@H](O)c1ccccc1
9.58	Hunt	1	0	COc1ccc([C@@H](O)C[NH2+]C(C)C)cc1OC	COc1ccc([C@@H](O)CNC(C)C)cc1OC	mol1522	COc1ccc([C@@H](O)CNC(C)C)cc1OC
9.38	Hunt	1	0	Cc1ccc([C@@H](O)C[NH2+]C(C)C)cc1C	Cc1ccc([C@@H](O)CNC(C)C)cc1C	mol1523	Cc1ccc([C@@H](O)CNC(C)C)cc1C
9.32	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1I	CC(C)NC[C@H](O)c1ccccc1I	mol1524	CC(C)NC[C@H](O)c1ccccc1I
9.69	Hunt	1	0	COc1ccccc1[C@@H](O)C[NH2+]C(C)C	COc1ccccc1[C@@H](O)CNC(C)C	mol1525	COc1ccccc1[C@@H](O)CNC(C)C
9.54	Hunt	1	0	COc1cccc([C@@H](O)C[NH2+]C(C)C)c1	COc1cccc([C@@H](O)CNC(C)C)c1	mol1526	COc1cccc([C@@H](O)CNC(C)C)c1
9.26	Hunt	1	0	COc1ccc([C@@H](O)C[NH2+]C(C)C)cc1	COc1ccc([C@@H](O)CNC(C)C)cc1	mol1527	COc1ccc([C@@H](O)CNC(C)C)cc1
9.35	Hunt	1	0	Cc1ccc([C@@H](O)C[NH2+]C(C)C)cc1	Cc1ccc([C@@H](O)CNC(C)C)cc1	mol1528	Cc1ccc([C@@H](O)CNC(C)C)cc1
9.25	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(S(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1	mol1529	CC(C)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1
9.41	Hunt	1	0	CSc1ccccc1[C@@H](O)C[NH2+]C(C)C	CSc1ccccc1[C@@H](O)CNC(C)C	mol1530	CSc1ccccc1[C@@H](O)CNC(C)C
9.06	Hunt	1	0	CSc1ccc([C@@H](O)C[NH2+]C(C)C)cc1	CSc1ccc([C@@H](O)CNC(C)C)cc1	mol1531	CSc1ccc([C@@H](O)CNC(C)C)cc1
9.35	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1[N+](=O)[O-]	CC(C)NC[C@H](O)c1ccccc1[N+](=O)[O-]	mol1532	CC(C)NC[C@H](O)c1ccccc1[N+](=O)[O-]
9.21	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc([N+](=O)[O-])c1	CC(C)NC[C@H](O)c1cccc([N+](=O)[O-])c1	mol1533	CC(C)NC[C@H](O)c1cccc([N+](=O)[O-])c1
9.27	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1	CC(C)NC[C@H](O)c1ccc([N+](=O)[O-])cc1	mol1534	CC(C)NC[C@H](O)c1ccc([N+](=O)[O-])cc1
9.49	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(-c2ccccc2)c1	CC(C)NC[C@H](O)c1cccc(-c2ccccc2)c1	mol1535	CC(C)NC[C@H](O)c1cccc(-c2ccccc2)c1
9.31	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1C(F)(F)F	CC(C)NC[C@H](O)c1ccccc1C(F)(F)F	mol1536	CC(C)NC[C@H](O)c1ccccc1C(F)(F)F
9.3	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(C(F)(F)F)c1	CC(C)NC[C@H](O)c1cccc(C(F)(F)F)c1	mol1537	CC(C)NC[C@H](O)c1cccc(C(F)(F)F)c1
9.565	Hunt	1	0	C[NH2+]CC[C@H](O)c1ccccc1	CNCC[C@H](O)c1ccccc1	mol1538	CNCC[C@H](O)c1ccccc1
-5.07	Hunt	1	0	COc1cccc(C[NH2+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	mol1550	COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
-4.51	Hunt	1	0	COc1ccc(C[NH2+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	mol1551	COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
-4.68	Hunt	1	0	Cc1cccc(C[NH2+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	mol1552	Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
-4.7	Hunt	1	0	Cc1ccc(C[NH2+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	mol1553	Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
-0.38	Hunt	1	0	O=[N+]([O-])c1ccc([NH+]2CCCCC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	mol1570	O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
9.57	Hunt	1	0	O[C@H](c1ccccc1)[C@@H]1CCCC[NH2+]1	O[C@H](c1ccccc1)[C@@H]1CCCCN1	mol1573	O[C@H](c1ccccc1)[C@@H]1CCCCN1
8.35	Hunt	1	0	C/C=C(\C)[NH+]1CCCCC1	C/C=C(\C)N1CCCCC1	mol1581	C/C=C(\C)N1CCCCC1
1.68	Hunt	0	-1	O=C([O-])c1[nH+]cc(-c2ccc(Cl)cc2)o1,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1	O=C([O-])c1ncc(-c2ccc(Cl)cc2)o1	mol1600	O=C(O)c1ncc(-c2ccc(Cl)cc2)o1
-1.44	Hunt	1	0	O=C(O)c1oc(-c2ccccc2)[nH+]c1-c1ccccc1	O=C([O-])c1oc(-c2ccccc2)[nH+]c1-c1ccccc1,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1	mol1603	O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1
1.78	Hunt	0	-1	O=C(O)c1ncc(-c2ccccc2)o1,O=C([O-])c1[nH+]cc(-c2ccccc2)o1	O=C([O-])c1ncc(-c2ccccc2)o1	mol1604	O=C(O)c1ncc(-c2ccccc2)o1
2.06	Hunt	1	0	NC(=O)c1cnc(N)[nH+]c1,NC(=O)c1cnc([NH3+])nc1	NC(=O)c1cnc(N)nc1	mol1610	NC(=O)c1cnc(N)nc1
1.8	OCHEM	1	0	NC(=O)c1cnc(N)[nH+]c1,NC(=O)c1cnc([NH3+])nc1	NC(=O)c1cnc(N)nc1	mol1610	NC(=O)c1cnc(N)nc1
2.59999990463257	QSARToolbox	1	0	NC(=O)c1cnc(N)[nH+]c1,NC(=O)c1cnc([NH3+])nc1	NC(=O)c1cnc(N)nc1	mol1610	NC(=O)c1cnc(N)nc1
5.12	Hunt	1	0	CC[C@@H](C)Nc1nc(C)cc(C)[nH+]1,CC[C@@H](C)[NH2+]c1nc(C)cc(C)n1	CC[C@@H](C)Nc1nc(C)cc(C)n1	mol1612	CC[C@@H](C)Nc1nc(C)cc(C)n1
4.44	Hunt	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1Br	CC(C)c1ccc(Br)c(=O)c([O-])c1Br	mol1632	CC(C)c1ccc(Br)c(=O)c(O)c1Br
6.44000005722046	QSARToolbox	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1Br	CC(C)c1ccc(Br)c(=O)c([O-])c1Br	mol1632	CC(C)c1ccc(Br)c(=O)c(O)c1Br
6.44	AttenGpKa training set	0	-1	CC(C)c1ccc(Br)c(=O)c(O)c1Br	CC(C)c1ccc(Br)c(=O)c([O-])c1Br	mol1632	CC(C)c1ccc(Br)c(=O)c(O)c1Br
3.23	Hunt	1	0	[NH3+]c1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1	Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1	mol1640	Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1
2.97	Hunt	1	0	[NH3+]c1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1	Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1	mol1641	Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1
-0.14	Hunt	1	0	CC(=O)c1cc([NH3+])ccc1[N+](=O)[O-]	CC(=O)c1cc(N)ccc1[N+](=O)[O-]	mol1642	CC(=O)c1cc(N)ccc1[N+](=O)[O-]
0.74	Hunt	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
0.740000009536743	QSARToolbox	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
0.779999971389771	QSARToolbox	1	0	CCCCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCCCOc1ccc(N)c([N+](=O)[O-])c1	mol1649	CCCCOc1ccc(N)c([N+](=O)[O-])c1
0.45	Hunt	1	0	N#Cc1cc([NH3+])cc([N+](=O)[O-])c1	N#Cc1cc(N)cc([N+](=O)[O-])c1	mol1659	N#Cc1cc(N)cc([N+](=O)[O-])c1
0.46	OCHEM	1	0	N#Cc1cc([NH3+])cc([N+](=O)[O-])c1	N#Cc1cc(N)cc([N+](=O)[O-])c1	mol1659	N#Cc1cc(N)cc([N+](=O)[O-])c1
5.1	Hunt	1	0	[NH3+]c1ccc(C2CCCC2)cc1	Nc1ccc(C2CCCC2)cc1	mol1661	Nc1ccc(C2CCCC2)cc1
3.96	Hunt	1	0	CCCCOc1ccc(OCCCC)c([NH3+])c1	CCCCOc1ccc(OCCCC)c(N)c1	mol1665	CCCCOc1ccc(OCCCC)c(N)c1
1.7	Hunt	1	0	CSc1cc(Cl)c([NH3+])cc1Cl	CSc1cc(Cl)c(N)cc1Cl	mol1668	CSc1cc(Cl)c(N)cc1Cl
1.70000004768372	QSARToolbox	1	0	CSc1cc(Cl)c([NH3+])cc1Cl	CSc1cc(Cl)c(N)cc1Cl	mol1668	CSc1cc(Cl)c(N)cc1Cl
1.67	Hunt	1	0	CSc1c(Cl)cc([NH3+])cc1Cl	CSc1c(Cl)cc(N)cc1Cl	mol1669	CSc1c(Cl)cc(N)cc1Cl
1.66999995708466	QSARToolbox	1	0	CSc1c(Cl)cc([NH3+])cc1Cl	CSc1c(Cl)cc(N)cc1Cl	mol1669	CSc1c(Cl)cc(N)cc1Cl
1.15	Hunt	1	0	CSc1c(I)cc([NH3+])cc1I	CSc1c(I)cc(N)cc1I	mol1672	CSc1c(I)cc(N)cc1I
1.14999997615814	QSARToolbox	1	0	CSc1c(I)cc([NH3+])cc1I	CSc1c(I)cc(N)cc1I	mol1672	CSc1c(I)cc(N)cc1I
-1.2	Hunt	1	0	[NH3+]c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol1674	Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
0.98	Hunt	1	0	CCOC(=O)c1cc([NH3+])cc([N+](=O)[O-])c1	CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1	mol1676	CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
-0.44	Hunt	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
-0.39	OCHEM	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
-0.439999997615814	QSARToolbox	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
-0.340000003576279	QSARToolbox	1	0	[NH3+]c1ccc(F)cc1[N+](=O)[O-]	Nc1ccc(F)cc1[N+](=O)[O-]	mol1678	Nc1ccc(F)cc1[N+](=O)[O-]
2.44	Hunt	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
2.4	OCHEM	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
2.44000005722046	QSARToolbox	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
2.35999989509583	QSARToolbox	1	0	[NH3+]c1ccc(F)c([N+](=O)[O-])c1	Nc1ccc(F)c([N+](=O)[O-])c1	mol1679	Nc1ccc(F)c([N+](=O)[O-])c1
1.44	Hunt	1	0	[NH3+]c1cc(I)cc([N+](=O)[O-])c1	Nc1cc(I)cc([N+](=O)[O-])c1	mol1684	Nc1cc(I)cc([N+](=O)[O-])c1
2.73	Hunt	1	0	COC(=O)c1ccc([NH3+])cc1C	COC(=O)c1ccc(N)cc1C	mol1692	COC(=O)c1ccc(N)cc1C
2.73000001907349	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])cc1C	COC(=O)c1ccc(N)cc1C	mol1692	COC(=O)c1ccc(N)cc1C
3.71	Hunt	1	0	C[NH2+]c1ccccc1SC	CNc1ccccc1SC	mol1699	CNc1ccccc1SC
2.38	Hunt	1	0	Cc1cc([NH3+])cc([N+](=O)[O-])c1	Cc1cc(N)cc([N+](=O)[O-])c1	mol1703	Cc1cc(N)cc([N+](=O)[O-])c1
3.42	Hunt	2	1	CCC[C@@H](C)[NH+](CC[N+]1(C)CCCCC1)c1ccccc1	CCC[C@@H](C)N(CC[N+]1(C)CCCCC1)c1ccccc1	mol1706	CCC[C@@H](C)N(CC[N+]1(C)CCCCC1)c1ccccc1
-0.76	Hunt	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
-0.82	OCHEM	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
-0.759999990463257	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
-0.879999995231628	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccccc2)cc1[N+](=O)[O-]	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	mol1711	Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
0.82	Hunt	1	0	[NH3+]c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1	mol1712	Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
-0.05	Hunt	1	0	[NH3+]c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	mol1713	Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
4.18	Hunt	1	0	C=C(c1ccccc1)c1ccc([NH3+])cc1	C=C(c1ccccc1)c1ccc(N)cc1	mol1715	C=C(c1ccccc1)c1ccc(N)cc1
2.0	Hunt	0	-1	O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1	O=C1C(O)=C(Oc2ccccc2)C(=O)C([O-])=C1Oc1ccccc1	mol1731	O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1
3.0	Hunt	0	-1	O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1	O=C1C(O)=C(Oc2ccccc2)C(=O)C([O-])=C1Oc1ccccc1	mol1731	O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1
10.91	Hunt	0	-1	C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O	C[C@@]12CC[C@H]3c4ccc([O-])cc4CC[C@@H]3[C@@H]1CCC2=O	mol1732	C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O
3.26	Hunt	0	-1	C[C@H](Oc1ccc(Cl)cc1)C(=O)O	C[C@H](Oc1ccc(Cl)cc1)C(=O)[O-]	mol1755	C[C@H](Oc1ccc(Cl)cc1)C(=O)O
7.4	Hunt	1	0	CC[NH+]1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C	CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C	mol1777	CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@H](C)c1ccc2c(c1C)C[C@@H]1[C@H]2CC=C2C[C@H](O)CC[C@@]21C
4.12	Hunt	0	-1	O=C(O)Cc1ccccc1CO	O=C([O-])Cc1ccccc1CO	mol1784	O=C(O)Cc1ccccc1CO
3.65	Hunt	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
3.69	OCHEM	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
3.65000009536743	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
3.73000001907349	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(C(=O)O)c1	CCOP(=O)(OCC)c1cccc(C(=O)[O-])c1	mol1833	CCOP(=O)(OCC)c1cccc(C(=O)O)c1
4.07	Hunt	0	-1	COC(=O)[C@](C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol1841	COC(=O)[C@](C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1
9.48	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(F)c1	CC(C)NC[C@H](O)c1cccc(F)c1	mol1849	CC(C)NC[C@H](O)c1cccc(F)c1
3.19	Hunt	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol1854	O=C(O)[C@H](O)c1ccccc1
3.41000008583069	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol1854	O=C(O)[C@H](O)c1ccccc1
9.99	Hunt	1	0	C[NH2+][C@H](C)Cc1ccccc1	CN[C@H](C)Cc1ccccc1	mol1878	CN[C@H](C)Cc1ccccc1
9.87	OCHEM	1	0	C[NH2+][C@H](C)Cc1ccccc1	CN[C@H](C)Cc1ccccc1	mol1878	CN[C@H](C)Cc1ccccc1
9.35	Hunt	1	0	C[C@H]([NH3+])c1ccccc1	C[C@H](N)c1ccccc1	mol1898	C[C@H](N)c1ccccc1
8.79	Hunt	1	0	[NH3+]C[C@H](O)c1ccccc1	NC[C@H](O)c1ccccc1	mol1907	NC[C@H](O)c1ccccc1
4.78	Hunt	1	0	[NH3+]c1ccc([C@@]23CCCC[C@@H]2C3)cc1	Nc1ccc([C@@]23CCCC[C@@H]2C3)cc1	mol1916	Nc1ccc([C@@]23CCCC[C@@H]2C3)cc1
9.6	Hunt	0	-1	CNC[C@H](O)c1ccc(O)cc1,C[NH2+]C[C@H](O)c1ccc([O-])cc1	CNC[C@H](O)c1ccc([O-])cc1	mol1921	CNC[C@H](O)c1ccc(O)cc1
8.7	Hunt	1	0	COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C	COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C	mol1922	COC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
6.41	Hunt	1	0	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	mol1953	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
6.4	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1	mol1953	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
1.9	AttenGpKa training set	2	1	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	Cc1ccc(-n2[nH+]c(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1	mol1953	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
6.7	Hunt	0	-1	Cc1cc(C[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-],Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O	Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-]	mol1955	Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O
2.9	Hunt	1	0	Cc1cc(C[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O	Cc1cc(C[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-],Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O	mol1955	Cc1cc(CN(CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)O
8.16	Hunt	1	0	CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	mol1956	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
7.59	Hunt	1	0	COc1ccc(OC)c([C@@H](O)CNC(=O)C[NH3+])c1	COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1	mol1957	COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1
7.5	Hunt	1	0	CC[NH+](CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	mol1958	CCN(CC)CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1
8.6	Hunt	1	0	CCOC(=O)C1=C(COCCN)[NH2+]C(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	mol1962	CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
5.6	Hunt	0	-1	Cc1cc(C[NH+]2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-],Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-]	mol1964	Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
3.1	Hunt	1	0	Cc1cc(C[NH+]2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	Cc1cc(C[NH+]2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-],Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	mol1964	Cc1cc(CN2Cc3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
8.15	Hunt	1	0	N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2c(F)ccc(F)c2C(N)=[NH+]3)cc1,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2[NH2+]3)cc1	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1	mol1966	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1
8.4	Baltruschat ChEMBL	1	0	N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2c(F)ccc(F)c2C(N)=[NH+]3)cc1,N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2[NH2+]3)cc1	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1	mol1966	N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cc1
2.41	Hunt	0	-1	O=C(O)/C=C(/c1ccccc1)C(F)(F)F	O=C([O-])/C=C(/c1ccccc1)C(F)(F)F	mol1967	O=C(O)/C=C(/c1ccccc1)C(F)(F)F
3.3	Hunt	0	-1	CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1	CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1[N-]S(=O)(=O)c1ccc(C)cc1	mol1968	CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1
4.6	Hunt	0	-1	CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1	CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1[N-]S(=O)(=O)c1ccc(C)cc1	mol1969	CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1
5.0	Hunt	0	-1	Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	Cc1nn(C2CCOCC2)c([N-]S(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C	mol1970	Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
3.6	Hunt	1	0	O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(c1ccc(-c2n[nH]n[nH+]2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(c1ccc(-c2nn[nH][nH+]2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(c1ccc(-c2n[nH][nH+]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol1971	O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
8.1	Hunt	0	-1	O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([N-]S(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol1972	O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
3.3	Hunt	2	1	O=S(=O)(NC(=[OH+])N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1	O=C(NS(=O)(=O)c1ccccc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol1972	O=C(NS(=O)(=O)c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
8.26	Hunt	1	0	CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH][nH+]cc34)o2)CC1,CC(C)N1CC[NH+](Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,CC(C)N1CCN(Cc2c[nH+]c(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,CC(C)[NH+]1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1	CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1	mol1973	CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
10.5	Hunt	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)ccc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]c(=O)ccc12	mol1974	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)ccc12
7.6	Hunt	0	-1	NC1=Nc2cccc3cccc(c23)N1	NC1=Nc2cccc3cccc(c23)[N-]1,[NH-]C1=Nc2cccc3cccc(c23)N1	mol1978	NC1=Nc2cccc3cccc(c23)N1
8.5	Hunt	1	0	[NH3+]C[C@@H]1Cc2c1ccc(O)c2O	[NH3+]C[C@@H]1Cc2c1ccc([O-])c2O,NC[C@@H]1Cc2c1ccc(O)c2O,[NH3+]C[C@@H]1Cc2c1ccc(O)c2[O-]	mol1979	NC[C@@H]1Cc2c1ccc(O)c2O
10.4	Hunt	-1	-2	NC[C@@H]1Cc2c1ccc(O)c2[O-],[NH3+]C[C@@H]1Cc2c1ccc([O-])c2[O-],NC[C@@H]1Cc2c1ccc([O-])c2O	NC[C@@H]1Cc2c1ccc([O-])c2[O-]	mol1979	NC[C@@H]1Cc2c1ccc(O)c2O
4.3	Hunt	1	0	c1ccc(CSc2nc3ccccc3o2)[nH+]c1,c1ccc(CSc2[nH+]c3ccccc3o2)nc1	c1ccc(CSc2nc3ccccc3o2)nc1	mol1980	c1ccc(CSc2nc3ccccc3o2)nc1
9.13	Hunt	1	0	NC1=[NH+][C@H](c2ccco2)Nc2ccccc21,NC1=N[C@H](c2ccco2)[NH2+]c2ccccc21	NC1=N[C@H](c2ccco2)Nc2ccccc21	mol1981	NC1=N[C@H](c2ccco2)Nc2ccccc21
3.4	Hunt	1	0	Cc1[nH][nH+]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C	Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C	mol1982	Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
7.0	Hunt	0	-1	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[n-]c(=O)sc12	mol1983	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
8.7	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccnc(N2CC[NH2+]CC2)c1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc[nH+]c(N2CCNCC2)c1Cl,O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccnc([NH+]2CCNCC2)c1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl	mol1985	O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl
7.2	Hunt	1	0	Cc1cc[nH+]c(N)c1N,Cc1ccnc([NH3+])c1N,Cc1ccnc(N)c1[NH3+]	Cc1ccnc(N)c1N	mol1986	Cc1ccnc(N)c1N
9.5	Hunt	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol1988	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1
7.88	Hunt	1	0	C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1,CN1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	mol1989	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
10.71	Hunt	0	-1	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	CN1CCN(CC(=O)N2c3ccccc3C(=O)[N-]c3cccnc32)CC1	mol1989	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
8.1	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1,CN1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	mol1989	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
0.7	Baltruschat ChEMBL	3	2	C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1	C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1,CN1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3ccc[nH+]c32)CC1,C[NH+]1CC[NH+](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1	mol1989	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
9.1	Hunt	0	-1	N[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol1992	N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
5.77	Hunt	1	0	N[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,[NH3+][C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	N[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	mol1992	N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
3.18	Hunt	1	0	C/C(=[NH+]\NC(=O)Nc1cc(F)cc(F)c1)c1[nH+]cccc1C(=O)[O-],C/C(=[NH+]\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1[nH+]cccc1C(=O)O	C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1[nH+]cccc1C(=O)[O-],C/C(=[NH+]\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]	mol1993	C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
4.62	Hunt	0	-1	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol1994	CC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.9	Hunt	0	-1	COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	mol1996	COC(=O)c1ccc(C(F)(F)F)nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
4.15	Hunt	0	-1	COC(=O)C[C@@](C)(C(=O)O)c1ccccc1	COC(=O)C[C@@](C)(C(=O)[O-])c1ccccc1	mol2020	COC(=O)C[C@@](C)(C(=O)O)c1ccccc1
3.58	Hunt	0	-1	CCCCc1ccc([C@@H](O)C(=O)O)cc1	CCCCc1ccc([C@@H](O)C(=O)[O-])cc1	mol2021	CCCCc1ccc([C@@H](O)C(=O)O)cc1
4.45	Hunt	0	-1	COC(=O)[C@@](C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	COC(=O)[C@@](C)(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1	mol2025	COC(=O)[C@@](C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
9.1	Hunt	0	-1	Oc1c(/N=N/c2nccs2)ccc2ccccc12,[O-]c1c(/N=[NH+]/c2nccs2)ccc2ccccc12,[O-]c1c(/[NH+]=N/c2nccs2)ccc2ccccc12,[O-]c1c(/N=N/c2[nH+]ccs2)ccc2ccccc12	[O-]c1c(/N=N/c2nccs2)ccc2ccccc12	mol2026	Oc1c(/N=N/c2nccs2)ccc2ccccc12
7.9	Hunt	0	-1	[O-]c1c(/[NH+]=N/c2ccccn2)ccc2ccccc12,[O-]c1c(/N=N/c2cccc[nH+]2)ccc2ccccc12,[O-]c1c(/N=[NH+]/c2ccccn2)ccc2ccccc12,Oc1c(/N=N/c2ccccn2)ccc2ccccc12	[O-]c1c(/N=N/c2ccccn2)ccc2ccccc12	mol2029	Oc1c(/N=N/c2ccccn2)ccc2ccccc12
11.2	Hunt	0	-1	Oc1ccc2ccccc2c1/N=N/c1ccccn1,[O-]c1ccc2ccccc2c1/[NH+]=N/c1ccccn1,[O-]c1ccc2ccccc2c1/N=[NH+]/c1ccccn1,[O-]c1ccc2ccccc2c1/N=N/c1cccc[nH+]1	[O-]c1ccc2ccccc2c1/N=N/c1ccccn1	mol2032	Oc1ccc2ccccc2c1/N=N/c1ccccn1
2.72	Hunt	0	-1	CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-]	mol2034	CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
9.21	Hunt	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol2049	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C
9.26000022888184	QSARToolbox	1	0	C[C@@H](C=C(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	mol2049	C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C
2.8	Hunt	1	0	Clc1ccc(/C=[NH+]/c2ccccc2)cc1	Clc1ccc(/C=N/c2ccccc2)cc1	mol2062	Clc1ccc(/C=N/c2ccccc2)cc1
3.28	Hunt	0	-1	O=C(O)c1cccc(Br)c1CO	O=C([O-])c1cccc(Br)c1CO	mol2072	O=C(O)c1cccc(Br)c1CO
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(Br)c1CO	O=C([O-])c1cccc(Br)c1CO	mol2072	O=C(O)c1cccc(Br)c1CO
3.18	Hunt	0	-1	O=C(O)c1cccc(I)c1CO	O=C([O-])c1cccc(I)c1CO	mol2081	O=C(O)c1cccc(I)c1CO
3.1800000667572	QSARToolbox	0	-1	O=C(O)c1cccc(I)c1CO	O=C([O-])c1cccc(I)c1CO	mol2081	O=C(O)c1cccc(I)c1CO
9.99	Hunt	1	0	C[C@@H]([NH3+])CCCc1ccccc1	C[C@@H](N)CCCc1ccccc1	mol2084	C[C@@H](N)CCCc1ccccc1
9.4	Hunt	1	0	C[C@@H]([NH3+])CCCc1ccc(O)cc1	C[C@@H]([NH3+])CCCc1ccc([O-])cc1,C[C@@H](N)CCCc1ccc(O)cc1	mol2086	C[C@@H](N)CCCc1ccc(O)cc1
9.67	Hunt	1	0	C[C@@H]([NH3+])Cc1ccc2c(c1)OCO2	C[C@@H](N)Cc1ccc2c(c1)OCO2	mol2089	C[C@@H](N)Cc1ccc2c(c1)OCO2
9.2	Hunt	1	0	C[C@H]([C@@H](O)c1ccccc1)[NH+](C)C	C[C@H]([C@@H](O)c1ccccc1)N(C)C	mol2091	C[C@H]([C@@H](O)c1ccccc1)N(C)C
7.29	Hunt	1	0	COc1ccccc1C(=[NH2+])c1ccccc1	[H]/N=C(\c1ccccc1)c1ccccc1OC,COc1ccccc1C(=N)c1ccccc1	mol2094	[H]/N=C(\c1ccccc1)c1ccccc1OC
1.3	Hunt	1	0	Cc1cc(C)cc([NH2+][C@H]2CCc3ccccc32)c1	Cc1cc(C)cc(N[C@H]2CCc3ccccc32)c1	mol2103	Cc1cc(C)cc(N[C@H]2CCc3ccccc32)c1
9.45	Hunt	1	0	O=C(CC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1	mol2118	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1
9.44999980926514	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1	mol2118	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1
8.53	Hunt	1	0	CCC(=O)C(C[C@H](C)[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1	mol2121	CCC(=O)C(C[C@H](C)N1CCCCC1)(c1ccccc1)c1ccccc1
11.0	Hunt	1	0	c1c[nH+]cc([C@H]2CCCCN2)c1,c1cncc([C@H]2CCCC[NH2+]2)c1	c1cncc([C@H]2CCCCN2)c1	mol2122	c1cncc([C@H]2CCCCN2)c1
9.26	Hunt	1	0	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1cccc[nH+]1,C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	mol2126	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
11.38	Hunt	1	0	CC1=CCCC[NH+]1C	CC1=CCCCN1C	mol2132	CC1=CCCCN1C
9.95	Hunt	1	0	Cc1ccc([C@@H]2CCC[NH2+]2)cc1	Cc1ccc([C@@H]2CCCN2)cc1	mol2138	Cc1ccc([C@@H]2CCCN2)cc1
0.268	Hunt	0	-1	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-]	mol2161	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
0.27	OCHEM	0	-1	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-]	mol2161	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
0.270000010728836	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[O-]	mol2161	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
8.11	Hunt	1	0	[NH3+][C@@H]1C[C@H]1c1ccc(Cl)cc1	N[C@@H]1C[C@H]1c1ccc(Cl)cc1	mol2163	N[C@@H]1C[C@H]1c1ccc(Cl)cc1
8.32	Hunt	1	0	COc1ccc([C@@H]2C[C@H]2[NH3+])cc1	COc1ccc([C@@H]2C[C@H]2N)cc1	mol2164	COc1ccc([C@@H]2C[C@H]2N)cc1
9.42	Hunt	1	0	CC(C)c1ccc([C@H](C)[NH3+])cc1	CC(C)c1ccc([C@H](C)N)cc1	mol2173	CC(C)c1ccc([C@H](C)N)cc1
9.45	Hunt	1	0	CCCc1ccc([C@H](C)[NH3+])cc1	CCCc1ccc([C@H](C)N)cc1	mol2174	CCCc1ccc([C@H](C)N)cc1
9.18	Hunt	1	0	COc1ccc([C@@H](O)C[NH3+])cc1OC	COc1ccc([C@@H](O)CN)cc1OC	mol2175	COc1ccc([C@@H](O)CN)cc1OC
9.034	Hunt	1	0	CCCC[NH2+]C[C@H](O)c1ccc(O)cc1	CCCCNC[C@H](O)c1ccc(O)cc1,CCCC[NH2+]C[C@H](O)c1ccc([O-])cc1	mol2176	CCCCNC[C@H](O)c1ccc(O)cc1
9.43	Hunt	1	0	CCOC(=O)c1ccc([C@@H](O)C[NH2+]C(C)C)cc1	CCOC(=O)c1ccc([C@@H](O)CNC(C)C)cc1	mol2177	CCOC(=O)c1ccc([C@@H](O)CNC(C)C)cc1
9.41	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccccc1F	CC(C)NC[C@H](O)c1ccccc1F	mol2178	CC(C)NC[C@H](O)c1ccccc1F
9.36	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1cccc(I)c1	CC(C)NC[C@H](O)c1cccc(I)c1	mol2179	CC(C)NC[C@H](O)c1cccc(I)c1
9.34	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(C(F)(F)F)cc1	CC(C)NC[C@H](O)c1ccc(C(F)(F)F)cc1	mol2180	CC(C)NC[C@H](O)c1ccc(C(F)(F)F)cc1
9.51	Hunt	1	0	C[NH2+]C[C@H](O)c1ccc(OC)c(OC)c1	CNC[C@H](O)c1ccc(OC)c(OC)c1	mol2181	CNC[C@H](O)c1ccc(OC)c(OC)c1
-5.46	Hunt	1	0	O=[N+]([O-])c1ccc([NH2+]Cc2cccc(F)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1	mol2183	O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1
4.28	Hunt	0	-1	CC(C)c1cc(O)c(=O)c(Br)cc1Br	CC(C)c1cc([O-])c(=O)c(Br)cc1Br	mol2198	CC(C)c1cc(O)c(=O)c(Br)cc1Br
6.28	AttenGpKa training set	0	-1	CC(C)c1cc(O)c(=O)c(Br)cc1Br	CC(C)c1cc([O-])c(=O)c(Br)cc1Br	mol2198	CC(C)c1cc(O)c(=O)c(Br)cc1Br
6.0	Hunt	0	-1	CC(C)c1c(Br)cc(Br)c(=O)c(O)c1Br	CC(C)c1c(Br)cc(Br)c(=O)c([O-])c1Br	mol2199	CC(C)c1c(Br)cc(Br)c(=O)c(O)c1Br
9.1	Hunt	1	0	C[C@H](C[NH+]1c2ccccc2Sc2ccccc21)N(C)C,C[C@H](CN1c2ccccc2Sc2ccccc21)[NH+](C)C	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C	mol2202	C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C
-1.05	Hunt	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-1.075	OCHEM	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-1.5	QSARToolbox	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-1.10000002384186	QSARToolbox	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
-1.125	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)cc1[N+](=O)[O-]	Nc1ccc(Br)cc1[N+](=O)[O-]	mol2204	Nc1ccc(Br)cc1[N+](=O)[O-]
5.09	Hunt	1	0	CCOC(=O)COc1ccc([NH3+])cc1	CCOC(=O)COc1ccc(N)cc1	mol2208	CCOC(=O)COc1ccc(N)cc1
5.90000009536743	QSARToolbox	1	0	CCOC(=O)COc1ccc([NH3+])cc1	CCOC(=O)COc1ccc(N)cc1	mol2208	CCOC(=O)COc1ccc(N)cc1
-0.11	Hunt	1	0	CCOC(=O)c1cc([NH3+])ccc1[N+](=O)[O-]	CCOC(=O)c1cc(N)ccc1[N+](=O)[O-]	mol2209	CCOC(=O)c1cc(N)ccc1[N+](=O)[O-]
0.33	Hunt	1	0	CS(=O)(=O)c1ccccc1[NH3+]	CS(=O)(=O)c1ccccc1N	mol2219	CS(=O)(=O)c1ccccc1N
-0.01	Hunt	1	0	[NH3+]c1ccc(S(=O)(=O)C(F)(F)F)cc1	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	mol2223	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
-0.100000001490116	QSARToolbox	1	0	[NH3+]c1ccc(S(=O)(=O)C(F)(F)F)cc1	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	mol2223	Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
2.35	Hunt	0	-1	COc1ccc([P@@H](=O)O)cc1	COc1ccc([P@@H](=O)[O-])cc1	mol2238	COc1ccc([P@@H](=O)O)cc1
1.75	QSARToolbox	0	-1	COc1ccc([P@@H](=O)O)cc1	COc1ccc([P@@H](=O)[O-])cc1	mol2238	COc1ccc([P@@H](=O)O)cc1
2.34999990463257	QSARToolbox	0	-1	COc1ccc([P@@H](=O)O)cc1	COc1ccc([P@@H](=O)[O-])cc1	mol2238	COc1ccc([P@@H](=O)O)cc1
9.57	Hunt	0	-1	CC(C)NC[C@H](O)c1ccc(O)cc1,CC(C)[NH2+]C[C@H](O)c1ccc([O-])cc1	CC(C)NC[C@H](O)c1ccc([O-])cc1	mol2253	CC(C)NC[C@H](O)c1ccc(O)cc1
4.66	Hunt	0	-1	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCC(=O)[O-])(c1ccccc1)c1ccccc1	mol2257	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1
4.65999984741211	QSARToolbox	0	-1	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCC(=O)[O-])(c1ccccc1)c1ccccc1	mol2257	COC(=O)C(CCC(=O)O)(c1ccccc1)c1ccccc1
4.29	Hunt	1	0	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCc1[nH+]c(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol2272	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
6.05	Hunt	0	-1	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol2272	CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
9.66	Hunt	1	0	Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Cc1n[nH+]c(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Cc1[nH+]nc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	mol2273	Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
11.0	Hunt	0	-1	C[C@H]1CN=C(N)c2sccc2O1	C[C@H]1CN=C([NH-])c2sccc2O1	mol2274	C[C@H]1CN=C(N)c2sccc2O1
10.5	Hunt	0	-1	N[C@@H]1CCc2c(ccc(O)c2O)C1,[NH3+][C@@H]1CCc2c(ccc([O-])c2O)C1,[NH3+][C@@H]1CCc2c(ccc(O)c2[O-])C1	N[C@@H]1CCc2c(ccc([O-])c2O)C1,N[C@@H]1CCc2c(ccc(O)c2[O-])C1,[NH3+][C@@H]1CCc2c(ccc([O-])c2[O-])C1	mol2278	N[C@@H]1CCc2c(ccc(O)c2O)C1
8.9	Hunt	1	0	[NH3+][C@@H]1CCc2c(ccc(O)c2O)C1	N[C@@H]1CCc2c(ccc(O)c2O)C1,[NH3+][C@@H]1CCc2c(ccc([O-])c2O)C1,[NH3+][C@@H]1CCc2c(ccc(O)c2[O-])C1	mol2278	N[C@@H]1CCc2c(ccc(O)c2O)C1
3.1	Hunt	1	0	Cc1cc(C[NH+]2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	Cc1cc(C[NH+]2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-],Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	mol2279	Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
6.2	Hunt	0	-1	Cc1cc(C[NH+]2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-],Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)[O-]	mol2279	Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
9.83	Hunt	1	0	NC1=N[C@H](c2ccccc2)[NH2+]c2ccccc21,NC1=[NH+][C@H](c2ccccc2)Nc2ccccc21	NC1=N[C@H](c2ccccc2)Nc2ccccc21	mol2281	NC1=N[C@H](c2ccccc2)Nc2ccccc21
5.3	Hunt	0	-1	CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(C)cc1	CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1[N-]S(=O)(=O)c1ccc(C)cc1	mol2283	CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(C)cc1
7.17	Hunt	0	-1	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3n[nH+]c(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)[nH+]1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3[nH+]nc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1	mol2284	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
7.45	Baltruschat ChEMBL	0	-1	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3n[nH+]c(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)[nH+]1,CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3[nH+]nc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc([O-])c(Cl)c2)n1	mol2284	CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1
7.3	Hunt	1	0	CC[C@H]([NH3+])C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1	CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1	mol2285	CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
7.93	Hunt	1	0	COc1cc2nc(-c3ccc([NH+]4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCC[NH+]3CCOCC3)c2cc1OC,COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)[nH+]c(NCCN3CCOCC3)c2cc1OC,COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc([NH2+]CCN3CCOCC3)c2cc1OC,COc1cc2[nH+]c(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,COc1cc2nc(-c3ccc(N4CC[NH+](C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC	COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC	mol2286	COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC
9.25	Hunt	0	-1	O=C([O-])[C@H](Cc1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](Cc1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([O-])[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol2287	O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
3.1	Hunt	2	1	O=C(O)[C@H](Cc1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C(O)[C@H](Cc1ccccc1)[NH+]1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C(O)[C@H](Cc1ccccc1)N1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1,O=C([O-])[C@H](Cc1ccccc1)[NH+]1CCC(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol2287	O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
8.2	Hunt	0	-1	O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol2288	O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
2.5	Hunt	2	1	O=S(=O)(NC(=[OH+])N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccc(Cl)cc1	O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1	mol2288	O=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
7.7	Hunt	1	0	O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F	mol2289	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
8.3	Hunt	1	0	O=C(NC[C@@H](O)C[NH+]1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F	mol2289	O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
5.5	Hunt	1	0	CCc1[nH]c2nc(C)cc(C)c2[nH+]1,CCc1nc2c(C)cc(C)[nH+]c2[nH]1	CCc1nc2c(C)cc(C)nc2[nH]1	mol2290	CCc1nc2c(C)cc(C)nc2[nH]1
10.1	Hunt	1	0	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CC2CC[NH2+]CC2)ccc1Cl	O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(CC2CCNCC2)ccc1Cl	mol2291	O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC2CCNCC2)ccc1Cl
6.2	Hunt	1	0	O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1	O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1	mol2292	O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1
5.9	Hunt	0	-1	N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(N)(=O)=O)c2c1	N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(N)(=O)=O)c2c1,N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS([NH-])(=O)=O)c2c1,N#Cc1ccc2[n-]c(-c3ccc(F)cc3)c(CCCC(=O)NS(N)(=O)=O)c2c1	mol2293	N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(N)(=O)=O)c2c1
4.4	Hunt	2	1	c1ccc(CSc2[nH]c3ccccc3[nH+]2)[nH+]c1	c1ccc(CSc2[nH]c3ccccc3[nH+]2)nc1,c1ccc(CSc2nc3ccccc3[nH]2)[nH+]c1	mol2295	c1ccc(CSc2nc3ccccc3[nH]2)nc1
6.8	Hunt	0	-1	CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)CC1	CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[n-]2)CC1	mol2297	CCOC(=O)N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)CC1
8.2	Hunt	1	0	NC1=[NH+][C@H](c2ccco2)Nc2c(F)ccc(F)c21,NC1=N[C@H](c2ccco2)[NH2+]c2c(F)ccc(F)c21	NC1=N[C@H](c2ccco2)Nc2c(F)ccc(F)c21	mol2298	NC1=N[C@H](c2ccco2)Nc2c(F)ccc(F)c21
5.5	Hunt	0	-1	CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12	CN(C)S(=O)(=O)[N-]C(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[n-]c2ccc(C#N)cc12	mol2299	CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
9.3	Hunt	1	0	C[NH+]1CCO[C@@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	mol2301	CN1CCO[C@@H](c2ccccc2)c2ccccc2C1
8.5	Jensen	1	0	C[NH+]1CCO[C@@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@@H](c2ccccc2)c2ccccc2C1	mol2301	CN1CCO[C@@H](c2ccccc2)c2ccccc2C1
9.69	Hunt	1	0	C=CCOc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCOc1ccccc1OC[C@H](O)CNC(C)C	mol2304	C=CCOc1ccccc1OC[C@H](O)CNC(C)C
4.1	Hunt	0	-1	O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NC[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2)cc1	O=C([O-])c1ccc(-c2ccc(Cl)c(C(=O)NC[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2)cc1	mol2305	O=C(O)c1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)cc1
4.15	Hunt	0	-1	CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3	CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)[O-])OCC3,CCc1cccc2c3c([n-]c12)[C@](CC)(CC(=O)O)OCC3	mol2308	CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3
9.64	Hunt	1	0	COc1ccc([C@H](C[NH+](C)C)C2(O)CCCCC2)cc1	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1	mol2309	COc1ccc([C@H](CN(C)C)C2(O)CCCCC2)cc1
2.83	Hunt	0	-1	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	mol2314	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
3.08999991416931	QSARToolbox	0	-1	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	mol2314	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
2.895	AttenGpKa training set	0	-1	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	mol2314	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
4.6	Hunt	0	-1	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	mol2315	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
8.1	Hunt	0	-1	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol2319	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6.08	Hunt	1	0	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	C[C@@H]1COc2c([NH+]3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol2319	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
9.59	Hunt	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
8.59000015258789	QSARToolbox	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
8.57999992370606	QSARToolbox	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
8.58	AttenGpKa training set	0	-1	O=C(NO)c1ccc(Cl)cc1	O=C(N[O-])c1ccc(Cl)cc1	mol2321	O=C(NO)c1ccc(Cl)cc1
8.9	Hunt	1	0	C[C@@H]1CCCC[NH+]1CCCOC(=O)c1ccc(Cl)c(Cl)c1	C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1	mol2323	C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
3.69	Hunt	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)C[C@@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol2337	COC(=O)C[C@@H](C(=O)O)c1ccc([N+](=O)[O-])cc1
4.21	Hunt	0	-1	O=C(O)c1ccc(C2CCCC2)cc1	O=C([O-])c1ccc(C2CCCC2)cc1	mol2343	O=C(O)c1ccc(C2CCCC2)cc1
8.07	Hunt	0	-1	Oc1cc(-c2ccccc2)ccc1Cl	[O-]c1cc(-c2ccccc2)ccc1Cl	mol2346	Oc1cc(-c2ccccc2)ccc1Cl
8.69999980926514	QSARToolbox	0	-1	Oc1cc(-c2ccccc2)ccc1Cl	[O-]c1cc(-c2ccccc2)ccc1Cl	mol2346	Oc1cc(-c2ccccc2)ccc1Cl
9.56	Hunt	0	-1	CCc1ccc(O)c2sc(C)c(C)c12	CCc1ccc([O-])c2sc(C)c(C)c12	mol2347	CCc1ccc(O)c2sc(C)c(C)c12
8.94	Hunt	0	-1	[O-]c1ccc2ccccc2c1/N=N/c1[nH+]ccs1,Oc1ccc2ccccc2c1/N=N/c1nccs1,[O-]c1ccc2ccccc2c1/N=[NH+]/c1nccs1,[O-]c1ccc2ccccc2c1/[NH+]=N/c1nccs1	[O-]c1ccc2ccccc2c1/N=N/c1nccs1	mol2354	Oc1ccc2ccccc2c1/N=N/c1nccs1
9.43	Hunt	1	0	C[C@@H](CC(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@@H](CC(c1ccccc1)c1ccccc1)N(C)C	mol2376	C[C@@H](CC(c1ccccc1)c1ccccc1)N(C)C
6.03	Hunt	1	0	CCCC[NH+](C)c1ccccc1	CCCCN(C)c1ccccc1	mol2393	CCCCN(C)c1ccccc1
3.62	Hunt	0	-1	CCOc1cccc(C(=O)O)c1CO	CCOc1cccc(C(=O)[O-])c1CO	mol2409	CCOc1cccc(C(=O)O)c1CO
3.61999988555908	QSARToolbox	0	-1	CCOc1cccc(C(=O)O)c1CO	CCOc1cccc(C(=O)[O-])c1CO	mol2409	CCOc1cccc(C(=O)O)c1CO
8.67	Hunt	1	0	[NH3+]C[C@H](O)c1cccc(O)c1	[NH3+]C[C@H](O)c1cccc([O-])c1,NC[C@H](O)c1cccc(O)c1	mol2416	NC[C@H](O)c1cccc(O)c1
8.75	Hunt	1	0	C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c(O)c1	C[C@@H]([NH3+])[C@@H](O)c1ccc([O-])c(O)c1,C[C@@H]([NH3+])[C@@H](O)c1ccc(O)c([O-])c1,C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1	mol2417	C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1
9.87	Hunt	0	-1	C[C@@H](CO)[NH2+]CCc1ccc([O-])c(O)c1,C[C@@H](CO)NCCc1ccc(O)c(O)c1,C[C@@H](CO)[NH2+]CCc1ccc(O)c([O-])c1	C[C@@H](CO)NCCc1ccc(O)c([O-])c1,C[C@@H](CO)NCCc1ccc([O-])c(O)c1,C[C@@H](CO)[NH2+]CCc1ccc([O-])c([O-])c1	mol2419	C[C@@H](CO)NCCc1ccc(O)c(O)c1
6.75	Hunt	1	0	Cc1cc(O)cc(O)c1C(=[NH2+])c1ccccc1	Cc1cc(O)cc([O-])c1C(=[NH2+])c1ccccc1,[H]/N=C(\c1ccccc1)c1c(C)cc(O)cc1O,Cc1cc(O)cc(O)c1C(=N)c1ccccc1,Cc1cc([O-])cc(O)c1C(=[NH2+])c1ccccc1	mol2420	[H]/N=C(\c1ccccc1)c1c(C)cc(O)cc1O
6.45	Hunt	1	0	[NH2+]=C(c1ccccc1)c1ccc(O)cc1	N=C(c1ccccc1)c1ccc(O)cc1,[H]/N=C(\c1ccccc1)c1ccc(O)cc1,[NH2+]=C(c1ccccc1)c1ccc([O-])cc1	mol2421	[H]/N=C(\c1ccccc1)c1ccc(O)cc1
6.79	Hunt	1	0	Cc1ccccc1C(=[NH2+])c1ccccc1	[H]/N=C(\c1ccccc1)c1ccccc1C,Cc1ccccc1C(=N)c1ccccc1	mol2423	[H]/N=C(\c1ccccc1)c1ccccc1C
8.8	Hunt	1	0	[NH3+]Cc1ccccc1Cl	NCc1ccccc1Cl	mol2424	NCc1ccccc1Cl
9.21	Hunt	1	0	[NH3+][C@H]1CCc2ccccc21	N[C@H]1CCc2ccccc21	mol2426	N[C@H]1CCc2ccccc21
7.91	Hunt	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCCCC1	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1	mol2433	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCCCC1
11.53	Hunt	1	0	CC[NH+]1CCCC=C1C	CCN1CCCC=C1C	mol2438	CCN1CCCC=C1C
2.0	Hunt	1	0	c1ccc(/N=[NH+]/c2ccccn2)cc1,c1ccc(/N=N/c2cccc[nH+]2)cc1	c1ccc(/N=N/c2ccccn2)cc1	mol2442	c1ccc(/N=N/c2ccccn2)cc1
9.6	Hunt	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol2447	c1ccc([C@@H]2CCCN2)cc1
9.4	OCHEM	1	0	c1ccc([C@@H]2CCC[NH2+]2)cc1	c1ccc([C@@H]2CCCN2)cc1	mol2447	c1ccc([C@@H]2CCCN2)cc1
11.9	Hunt	1	0	CC1=CCC[NH+]1C	CC1=CCCN1C	mol2449	CC1=CCCN1C
11.84	Hunt	1	0	CC[NH+]1CCC=C1C	CCN1CCC=C1C	mol2450	CCN1CCC=C1C
6.84	Hunt	1	0	C1=C(c2ccccc2)[NH2+]CC1	C1=C(c2ccccc2)NCC1	mol2451	C1=C(c2ccccc2)NCC1
6.69000005722046	QSARToolbox	1	0	C1=C(c2ccccc2)[NH2+]CC1	C1=C(c2ccccc2)NCC1	mol2451	C1=C(c2ccccc2)NCC1
6.75	AttenGpKa training set	1	0	C1=C(c2ccccc2)[NH2+]CC1	C1=C(c2ccccc2)NCC1	mol2451	C1=C(c2ccccc2)NCC1
11.9	Hunt	1	0	""	""	mol2456	[H]/N=c1/cc(SC)n(C)c(N)n1
0.378	Hunt	0	-1	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21	mol2482	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
0.38	OCHEM	0	-1	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21	mol2482	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
0.379999995231628	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21	mol2482	O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21
8.13	Hunt	1	0	[NH3+][C@@H]1C[C@H]1c1ccc(Br)cc1	N[C@@H]1C[C@H]1c1ccc(Br)cc1	mol2487	N[C@@H]1C[C@H]1c1ccc(Br)cc1
8.25	Hunt	1	0	[NH3+][C@@H]1C[C@H]1c1ccc(F)cc1	N[C@@H]1C[C@H]1c1ccc(F)cc1	mol2488	N[C@@H]1C[C@H]1c1ccc(F)cc1
9.62	Hunt	1	0	CCC[C@H]([NH3+])c1ccc(C)cc1	CCC[C@H](N)c1ccc(C)cc1	mol2496	CCC[C@H](N)c1ccc(C)cc1
8.95	Hunt	1	0	C[C@H]([NH3+])c1ccc(Br)cc1	C[C@H](N)c1ccc(Br)cc1	mol2497	C[C@H](N)c1ccc(Br)cc1
9.45	Hunt	1	0	CCCCOc1ccc([C@H](C)[NH3+])cc1	CCCCOc1ccc([C@H](C)N)cc1	mol2498	CCCCOc1ccc([C@H](C)N)cc1
9.85	Hunt	1	0	CC(C)[C@H]([NH3+])c1ccccc1	CC(C)[C@H](N)c1ccccc1	mol2499	CC(C)[C@H](N)c1ccccc1
8.9	Hunt	1	0	CC[C@@H]([NH3+])c1cccc(Br)c1	CC[C@@H](N)c1cccc(Br)c1	mol2500	CC[C@@H](N)c1cccc(Br)c1
9.27	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1	CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1	mol2501	CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1
9.11	Hunt	1	0	C[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1	CNC[C@H](O)c1ccc(Cl)c(Cl)c1	mol2502	CNC[C@H](O)c1ccc(Cl)c(Cl)c1
9.8	Hunt	1	0	CC[NH+](CC)CC(c1ccccc1)c1ccccc1	CCN(CC)CC(c1ccccc1)c1ccccc1	mol2503	CCN(CC)CC(c1ccccc1)c1ccccc1
9.23	Hunt	1	0	C[NH2+]C[C@H](O)c1ccc(F)c(F)c1	CNC[C@H](O)c1ccc(F)c(F)c1	mol2504	CNC[C@H](O)c1ccc(F)c(F)c1
9.01	Hunt	1	0	Cc1ccccc1[C@@H](O)C[NH2+]C(C)C	Cc1ccccc1[C@@H](O)CNC(C)C	mol2505	Cc1ccccc1[C@@H](O)CNC(C)C
9.45	Hunt	1	0	Cc1cccc([C@@H](O)C[NH2+]C(C)C)c1	Cc1cccc([C@@H](O)CNC(C)C)c1	mol2506	Cc1cccc([C@@H](O)CNC(C)C)c1
9.42	Hunt	1	0	CSc1cccc([C@@H](O)C[NH2+]C(C)C)c1	CSc1cccc([C@@H](O)CNC(C)C)c1	mol2507	CSc1cccc([C@@H](O)CNC(C)C)c1
9.2	Hunt	1	0	CC(C)[NH2+]C[C@H](O)c1ccc(-c2ccccc2)cc1	CC(C)NC[C@H](O)c1ccc(-c2ccccc2)cc1	mol2508	CC(C)NC[C@H](O)c1ccc(-c2ccccc2)cc1
8.98	Hunt	1	0	OCC[NH+](CCO)Cc1cccc(Br)c1	OCCN(CCO)Cc1cccc(Br)c1	mol2509	OCCN(CCO)Cc1cccc(Br)c1
-5.49	Hunt	1	0	O=[N+]([O-])c1ccc([NH2+]Cc2cccc(Br)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1	mol2510	O=[N+]([O-])c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1
-4.9	Hunt	1	0	O=[N+]([O-])c1ccc([NH2+]Cc2ccccc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	mol2511	O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
-4.99	Hunt	1	0	O=[N+]([O-])c1ccc([NH2+]Cc2ccc(F)cc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1	mol2512	O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
2.05	Hunt	1	0	CNc1ncc(C(N)=O)c[nH+]1,C[NH2+]c1ncc(C(N)=O)cn1	CNc1ncc(C(N)=O)cn1	mol2524	CNc1ncc(C(N)=O)cn1
3.56	Hunt	1	0	[NH3+]c1cccc(-c2cc(=O)c3ccccc3o2)c1	Nc1cccc(-c2cc(=O)c3ccccc3o2)c1	mol2529	Nc1cccc(-c2cc(=O)c3ccccc3o2)c1
4.98	Hunt	1	0	[NH3+]c1ccc([C@@]23CCC[C@@H]2C3)cc1	Nc1ccc([C@@]23CCC[C@@H]2C3)cc1	mol2533	Nc1ccc([C@@]23CCC[C@@H]2C3)cc1
3.44	Hunt	1	0	CC(C)(C)S[NH2+]c1ccccc1	CC(C)(C)SNc1ccccc1	mol2534	CC(C)(C)SNc1ccccc1
0.35	Hunt	1	0	CSc1cc(Cl)c([NH3+])c(Cl)c1	CSc1cc(Cl)c(N)c(Cl)c1	mol2538	CSc1cc(Cl)c(N)c(Cl)c1
0.349999994039536	QSARToolbox	1	0	CSc1cc(Cl)c([NH3+])c(Cl)c1	CSc1cc(Cl)c(N)c(Cl)c1	mol2538	CSc1cc(Cl)c(N)c(Cl)c1
4.45	Hunt	1	0	[NH3+]c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	mol2542	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
4.44999980926514	QSARToolbox	1	0	[NH3+]c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	mol2542	Nc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
2.29	Hunt	0	-1	C[C@](C#N)(C(=O)O)c1ccccc1	C[C@](C#N)(C(=O)[O-])c1ccccc1	mol2548	C[C@](C#N)(C(=O)O)c1ccccc1
7.5	Hunt	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol2571	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O
9.44	Hunt	1	0	C[NH2+]C[C@H](O)c1ccccc1	CNC[C@H](O)c1ccccc1	mol2576	CNC[C@H](O)c1ccccc1
3.75	OCHEM	1	0	CCCCC[C@@H](C)OC(=[OH+])COc1ccc(Cl)c2cccnc12,CCCCC[C@@H](C)OC(=O)COc1ccc(Cl)c2ccc[nH+]c12	CCCCC[C@@H](C)OC(=O)COc1ccc(Cl)c2cccnc12	mol32951	CCCCC[C@@H](C)OC(=O)COc1ccc(Cl)c2cccnc12
5.2	OCHEM	1	0	OC[C@H]1O[C@H](n2c[nH+]c3c2N=CNC[C@H]3O)C[C@H]1O,OC[C@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1[OH2+],OC[C@H]1O[C@H](n2cnc3c2[NH+]=CNC[C@H]3O)C[C@H]1O,OC[C@H]1O[C@H](n2cnc3c2N=CNC[C@H]3[OH2+])C[C@H]1O,O[C@@H]1CNC=Nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](C[OH2+])O1	OC[C@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O	mol32952	OC[C@H]1O[C@H](n2cnc3c2N=CNC[C@H]3O)C[C@H]1O
6.53	OCHEM	1	0	C=CCO[C@@H](Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl	C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	mol32953	C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
6.98	OCHEM	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol32954	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
8.94	OCHEM	1	0	CCC(=[OH+])C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol32955	CCC(=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
9.13	OCHEM	1	0	C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,CN(C)CC[C@H](c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	mol32956	CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
8.91	OCHEM	1	0	Cc1ccccc1[C@H](OCC[NH+](C)C)c1ccccc1	Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1	mol32957	Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1
10.1	OCHEM	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1CCCCC1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1	mol32958	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
9.93	OCHEM	1	0	[NH3+][C@H]1CCc2ccccc2C1	N[C@H]1CCc2ccccc2C1	mol32959	N[C@H]1CCc2ccccc2C1
9.79	OCHEM	1	0	C[C@@H]([NH3+])CCc1ccccc1	C[C@@H](N)CCc1ccccc1	mol32960	C[C@@H](N)CCc1ccccc1
2.74	OCHEM	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]c3ccccc3)C(=O)N2[C@@H]1C(=O)O	mol32961	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
2.77	OCHEM	0	-1	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-],COc1cccc(OC)c1C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	mol32962	COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O
4.98	OCHEM	0	-1	C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C	C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H]([O-])C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C,C[C@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C,C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H]([O-])[C@]21C,C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C	mol32963	C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C
3.41	OCHEM	0	-1	O=C(O)[C@@H](O)c1ccccc1	O=C([O-])[C@@H](O)c1ccccc1,O=C(O)[C@@H]([O-])c1ccccc1,O=C(O)[C-](O)c1ccccc1	mol32964	O=C(O)[C@@H](O)c1ccccc1
5.1	OCHEM	0	-1	O=C(O)CCCCC[C@@H]1NC(=O)CS1	O=C([O-])CCCCC[C@@H]1NC(=O)CS1,O=C(O)CCCCC[C@@H]1[N-]C(=O)CS1	mol32965	O=C(O)CCCCC[C@@H]1NC(=O)CS1
2.97	OCHEM	0	-1	C[C@H](Br)C(=O)O	C[C@H](Br)C(=O)[O-]	mol32966	C[C@H](Br)C(=O)O
3.42	OCHEM	0	-1	COc1ccc([C@@H](O)C(=O)O)cc1	COc1ccc([C@@H]([O-])C(=O)O)cc1,COc1ccc([C@@H](O)C(=O)[O-])cc1,COc1ccc([C-](O)C(=O)O)cc1	mol32967	COc1ccc([C@@H](O)C(=O)O)cc1
3.72	OCHEM	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol32968	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
1.09	OCHEM	0	-1	O=C1C(=O)[C@H](Cl)C(=O)C(=O)[C@H]1Cl	O=C1C(=O)C(Cl)C(=O)C(=O)[C-]1Cl	mol32969	O=C1C(=O)C(Cl)C(=O)C(=O)C1Cl
1.1	OCHEM	0	-1	O=C(O)C(=O)[C@H](O)C(=O)O	O=C(O)C(=O)[C-](O)C(=O)O,O=C(O)C(=O)[C@H]([O-])C(=O)O,O=C([O-])C(=O)[C@H](O)C(=O)O,O=C(O)C(=O)[C@H](O)C(=O)[O-]	mol32970	O=C(O)C(=O)C(O)C(=O)O
4.45	OCHEM	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.21999979019165	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.44999980926514	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.34000015258789	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.38000011444092	QSARToolbox	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.36	AttenGpKa training set	0	-1	O=C(O)c1ccc[nH]1	O=C(O)c1ccc[n-]1,O=C([O-])c1ccc[nH]1	mol3858	O=C(O)c1ccc[nH]1
4.79	OCHEM	0	-1	CC(C)(C)C(C)(C)C(=O)O	CC(C)(C)C(C)(C)C(=O)[O-]	mol32971	CC(C)(C)C(C)(C)C(=O)O
4.78999996185303	QSARToolbox	0	-1	CC(C)(C)C(C)(C)C(=O)O	CC(C)(C)C(C)(C)C(=O)[O-]	mol32971	CC(C)(C)C(C)(C)C(=O)O
4.1	OCHEM	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
5.0	OCHEM	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
3.94000005722046	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
3.76999998092651	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
5.94000005722046	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
6.19999980926514	QSARToolbox	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
3.94	AttenGpKa training set	-1	-2	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol9580	CC(C(=O)O)C(C)C(=O)O
6.2	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@@H](C)C(=O)O	C[C@@H](C(=O)[O-])[C@@H](C)C(=O)O	mol9580	CC(C(=O)O)C(C)C(=O)O
4.38	OCHEM	-1	-2	CC[C@H](CC(=O)[O-])C(=O)O,CC[C@H](CC(=O)O)C(=O)[O-]	CC[C@H](CC(=O)[O-])C(=O)[O-]	mol32972	CCC(CC(=O)O)C(=O)O
4.80000019073486	QSARToolbox	-1	-2	CC[C@H](CC(=O)[O-])C(=O)O,CC[C@H](CC(=O)O)C(=O)[O-]	CC[C@H](CC(=O)[O-])C(=O)[O-]	mol32972	CCC(CC(=O)O)C(=O)O
4.14	OCHEM	0	-1	CCC(CC)(CC(=O)O)C(=O)O	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
3.83999991416931	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)C(=O)O	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	CCC(CC)(CC(=O)O)C(=O)O	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
6.6399998664856	QSARToolbox	-1	-2	CCC(CC)(CC(=O)[O-])C(=O)O,CCC(CC)(CC(=O)O)C(=O)[O-]	CCC(CC)(CC(=O)[O-])C(=O)[O-]	mol32973	CCC(CC)(CC(=O)O)C(=O)O
3.93	OCHEM	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.1	OCHEM	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.785	OCHEM	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.50999999046326	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.46000003814697	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.46000003814697	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
6.6	AttenGpKa training set	-1	-2	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	mol22568	CCC(C(=O)O)C(CC)C(=O)O
3.51	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)[C@H](CC)C(=O)O	CC[C@H](C(=O)[O-])[C@H](CC)C(=O)O	mol22568	CCC(C(=O)O)C(CC)C(=O)O
4.0	OCHEM	0	-1	CC[C@H](C(=O)O)C(CC)(CC)C(=O)O	CC[C@H](C(=O)O)C(CC)(CC)C(=O)[O-],CC[C@H](C(=O)[O-])C(CC)(CC)C(=O)O	mol32974	CCC(C(=O)O)C(CC)(CC)C(=O)O
2.74000000953674	QSARToolbox	0	-1	CC[C@H](C(=O)O)C(CC)(CC)C(=O)O	CC[C@H](C(=O)O)C(CC)(CC)C(=O)[O-],CC[C@H](C(=O)[O-])C(CC)(CC)C(=O)O	mol32974	CCC(C(=O)O)C(CC)(CC)C(=O)O
3.925	OCHEM	-1	-2	CCC(C)(CC(=O)[O-])CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)[O-]	mol22566	CCC(C)(CC(=O)O)CC(=O)O
3.63000011444092	QSARToolbox	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
3.61999988555908	QSARToolbox	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
6.69999980926514	QSARToolbox	-1	-2	CCC(C)(CC(=O)[O-])CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)[O-]	mol22566	CCC(C)(CC(=O)O)CC(=O)O
3.62	AttenGpKa training set	0	-1	CCC(C)(CC(=O)O)CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)O	mol22566	CCC(C)(CC(=O)O)CC(=O)O
6.7	AttenGpKa training set	-1	-2	CCC(C)(CC(=O)[O-])CC(=O)O	CCC(C)(CC(=O)[O-])CC(=O)[O-]	mol22566	CCC(C)(CC(=O)O)CC(=O)O
3.93	OCHEM	-1	-2	CCCC(C)(CC(=O)[O-])CC(=O)O	CCCC(C)(CC(=O)[O-])CC(=O)[O-]	mol32975	CCCC(C)(CC(=O)O)CC(=O)O
3.63000011444092	QSARToolbox	0	-1	CCCC(C)(CC(=O)O)CC(=O)O	CCCC(C)(CC(=O)[O-])CC(=O)O	mol32975	CCCC(C)(CC(=O)O)CC(=O)O
4.2	OCHEM	-1	-2	CCCC(CC)(CC(=O)[O-])CC(=O)O	CCCC(CC)(CC(=O)[O-])CC(=O)[O-]	mol32976	CCCC(CC)(CC(=O)O)CC(=O)O
3.50999999046326	QSARToolbox	0	-1	CCCC(CC)(CC(=O)O)CC(=O)O	CCCC(CC)(CC(=O)[O-])CC(=O)O	mol32976	CCCC(CC)(CC(=O)O)CC(=O)O
4.72	OCHEM	0	-1	C=CCCCC(=O)O	C=CCCCC(=O)[O-]	mol22213	C=CCCCC(=O)O
4.71999979019165	QSARToolbox	0	-1	C=CCCCC(=O)O	C=CCCCC(=O)[O-]	mol22213	C=CCCCC(=O)O
4.1	OCHEM	-1	-2	O=C([O-])C=CCC(=O)O,O=C(O)C=CCC(=O)[O-],O=C(O)C=C[CH-]C(=O)O	O=C([O-])C=CCC(=O)[O-],O=C([O-])C=C[CH-]C(=O)O,O=C(O)C=C[CH-]C(=O)[O-]	mol32977	O=C(O)C=CCC(=O)O
3.76999998092651	QSARToolbox	0	-1	O=C(O)C=CCC(=O)O	O=C([O-])C=CCC(=O)O,O=C(O)C=CCC(=O)[O-],O=C(O)C=C[CH-]C(=O)O	mol32977	O=C(O)C=CCC(=O)O
5.80000019073486	QSARToolbox	-1	-2	O=C([O-])C=CCC(=O)O,O=C(O)C=CCC(=O)[O-],O=C(O)C=C[CH-]C(=O)O	O=C([O-])C=CCC(=O)[O-],O=C([O-])C=C[CH-]C(=O)O,O=C(O)C=C[CH-]C(=O)[O-]	mol32977	O=C(O)C=CCC(=O)O
3.95	OCHEM	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol32978	O=C(O)C1CC1C(=O)O
3.32999992370605	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol32978	O=C(O)C1CC1C(=O)O
3.65000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)O	mol32978	O=C(O)C1CC1C(=O)O
5.13000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H]1C[C@H]1C(=O)O	O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	mol32978	O=C(O)C1CC1C(=O)O
4.24	OCHEM	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol32979	O=C(O)C1CCC1C(=O)O
5.2	OCHEM	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol32979	O=C(O)C1CCC1C(=O)O
3.78999996185303	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	mol32979	O=C(O)C1CCC1C(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@H]1C(=O)O	O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-]	mol32979	O=C(O)C1CCC1C(=O)O
4.4	OCHEM	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol32980	O=C(O)C1CC(C(=O)O)C1
4.8	OCHEM	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol32980	O=C(O)C1CC(C(=O)O)C1
3.80999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol32980	O=C(O)C1CC(C(=O)O)C1
4.03000020980835	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	mol32980	O=C(O)C1CC(C(=O)O)C1
5.28000020980835	QSARToolbox	-1	-2	O=C([O-])[C@H]1C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])C1	mol32980	O=C(O)C1CC(C(=O)O)C1
4.3	OCHEM	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
5.5	OCHEM	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
3.89000010490417	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
4.42999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	mol32981	O=C(O)C1CCCC1C(=O)O
5.84999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
5.90999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@H]1C(=O)[O-]	mol32981	O=C(O)C1CCCC1C(=O)O
4.7	OCHEM	-1	-2	O=C(O)C[C@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@H]1CCC[C@H]1C(=O)O	O=C([O-])C[C@H]1CCC[C@H]1C(=O)[O-]	mol32982	O=C(O)CC1CCCC1C(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1C(=O)O	O=C(O)C[C@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@H]1CCC[C@H]1C(=O)O	mol32982	O=C(O)CC1CCCC1C(=O)O
5.67000007629395	QSARToolbox	-1	-2	O=C(O)C[C@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@H]1CCC[C@H]1C(=O)O	O=C([O-])C[C@H]1CCC[C@H]1C(=O)[O-]	mol32982	O=C(O)CC1CCCC1C(=O)O
4.73	OCHEM	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol32983	O=C(O)CC1CCCC1CC(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol32983	O=C(O)CC1CCCC1CC(=O)O
5.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol32983	O=C(O)CC1CCCC1CC(=O)O
4.4	OCHEM	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
3.78999996185303	QSARToolbox	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.73999977111816	QSARToolbox	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
3.79	AttenGpKa training set	0	-1	C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
6.74	AttenGpKa training set	-1	-2	C[C@H]1CCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22602	CC1CCC(CC(=O)O)(CC(=O)O)C1
4.48	OCHEM	-1	-2	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)[O-]	mol32984	O=C(O)C1CCCCC1C(=O)O
5.6	OCHEM	-1	-2	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)[O-]	mol32984	O=C(O)C1CCCCC1C(=O)O
4.34000015258789	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	mol32984	O=C(O)C1CCCCC1C(=O)O
4.17999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	mol32984	O=C(O)C1CCCCC1C(=O)O
5.92999982833862	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCC[C@@H]1C(=O)[O-]	mol32984	O=C(O)C1CCCCC1C(=O)O
4.61	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
5.4	OCHEM	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.30999994277954	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
5.73000001907349	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol32985	O=C(O)C1CCCC(C(=O)O)C1
4.535	OCHEM	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.44000005722046	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.17999982833862	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.28999996185303	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol32986	O=C(O)C1CCC(C(=O)O)CC1
4.68	OCHEM	0	-1	O=C(O)C[C@@H]1CCCC[C@H]1CC(=O)O	O=C([O-])C[C@@H]1CCCC[C@H]1CC(=O)O	mol32987	O=C(O)CC1CCCCC1CC(=O)O
4.38000011444092	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCC[C@H]1CC(=O)O	O=C([O-])C[C@@H]1CCCC[C@H]1CC(=O)O	mol32987	O=C(O)CC1CCCCC1CC(=O)O
5.42000007629395	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCCC[C@H]1CC(=O)O	O=C([O-])C[C@@H]1CCCC[C@H]1CC(=O)O	mol32987	O=C(O)CC1CCCCC1CC(=O)O
3.83	OCHEM	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
3.52999997138977	QSARToolbox	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.8899998664856	QSARToolbox	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
3.53	AttenGpKa training set	0	-1	C[C@@H]1CCCCC1(CC(=O)O)CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
6.89	AttenGpKa training set	-1	-2	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)O	C[C@@H]1CCCCC1(CC(=O)[O-])CC(=O)[O-]	mol22619	CC1CCCCC1(CC(=O)O)CC(=O)O
3.49	OCHEM	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
5.78	OCHEM	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
3.49000000953674	QSARToolbox	0	-1	C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
6.80000019073486	QSARToolbox	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
7.08	AttenGpKa training set	-1	-2	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)O)C1	C[C@H]1CCCC(CC(=O)[O-])(CC(=O)[O-])C1	mol22618	CC1CCCC(CC(=O)O)(CC(=O)O)C1
3.79	OCHEM	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
5.8	OCHEM	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.49000000953674	QSARToolbox	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
6.09999990463257	QSARToolbox	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
3.49	AttenGpKa training set	0	-1	CC1CCC(CC(=O)O)(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
7.1	AttenGpKa training set	-1	-2	CC1CCC(CC(=O)[O-])(CC(=O)O)CC1	CC1CCC(CC(=O)[O-])(CC(=O)[O-])CC1	mol22617	CC1CCC(CC(=O)O)(CC(=O)O)CC1
5.2	OCHEM	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
5.65	OCHEM	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
4.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
6.69999980926514	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
5.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@H]1[C@H]1CCCC[C@H]1C(=O)[O-]	mol32988	O=C(O)C1CCCCC1C1CCCCC1C(=O)O
4.3	OCHEM	-1	-2	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)[O-]	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
5.4	OCHEM	-1	-2	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)[O-]	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
4.0	QSARToolbox	0	-1	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
5.69999980926514	QSARToolbox	-1	-2	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)[O-]	mol32989	O=C(O)C1Cc2ccccc2CC1C(=O)O
4.88	OCHEM	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)[O-]	CC1(C)[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-]	mol32990	CC1(C)C(C(=O)O)CCC1C(=O)O
5.19	OCHEM	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)[O-]	CC1(C)[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-]	mol32990	CC1(C)C(C(=O)O)CCC1C(=O)O
4.67	OCHEM	-1	-2	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)[O-]	mol32991	O=C(O)C1CCCCCCC1C(=O)O
5.76	OCHEM	-1	-2	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@H]1C(=O)[O-]	mol32991	O=C(O)C1CCCCCCC1C(=O)O
5.01	OCHEM	-1	-2	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-]	mol32992	CC1(C(=O)O)CCC(C(=O)O)C1(C)C
5.53	OCHEM	-1	-2	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-]	mol32992	CC1(C(=O)O)CCC(C(=O)O)C1(C)C
4.69999980926514	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)O,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)[O-]	CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-]	mol32992	CC1(C(=O)O)CCC(C(=O)O)C1(C)C
4.45	OCHEM	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
4.15000009536743	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
7.82000017166138	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol32993	O=C(O)C1C2C=CC(CC2)C1C(=O)O
4.82	OCHEM	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
5.84	OCHEM	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
4.51999998092651	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
6.15999984741211	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@H]3CC[C@H](C3)[C@H]21	mol32994	O=C(O)C1C2CC(C1C(=O)O)C1C3CCC(C3)C21
4.55	OCHEM	-1	-2	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	mol32995	O=C(O)CC1C2CC(C1C(=O)O)C1C3CCC(C3)C21
4.25	QSARToolbox	0	-1	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	mol32995	O=C(O)CC1C2CC(C1C(=O)O)C1C3CCC(C3)C21
6.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21	mol32995	O=C(O)CC1C2CC(C1C(=O)O)C1C3CCC(C3)C21
4.36	OCHEM	-1	-2	O=C([O-])C1[C@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O	O=C([O-])C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
3.88000011444092	QSARToolbox	0	-1	O=C(O)C1[C@H](C(=O)O)CCC[C@H]1C(=O)O	O=C([O-])C1[C@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
3.84999990463257	QSARToolbox	0	-1	O=C(O)C1[C@H](C(=O)O)CCC[C@H]1C(=O)O	O=C([O-])C1[C@H](C(=O)O)CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
7.82999992370606	QSARToolbox	-2	-3	O=C([O-])C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)O,O=C(O)C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	O=C([O-])C1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-]	mol32996	O=C(O)C1CCCC(C(=O)O)C1C(=O)O
3.9	OCHEM	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
4.9	OCHEM	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
3.57999992370605	QSARToolbox	0	-1	CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
5.23999977111816	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	mol32997	CC1(C)C(C(=O)O)CC1C(=O)O
4.12	OCHEM	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
2.33999991416931	QSARToolbox	0	-1	CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
3.8199999332428	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
5.32000017166138	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol32998	CC1(C)C(C(=O)O)C1C(=O)O
2.42	OCHEM	0	-1	CC[C@@H](C#N)C(=O)O,CC[C@@H](C#[NH+])C(=O)[O-]	CC[C@@H](C#N)C(=O)[O-],CC[C-](C#N)C(=O)O	mol32999	CCC(C#N)C(=O)O
2.42000007629395	QSARToolbox	0	-1	CC[C@@H](C#N)C(=O)O,CC[C@@H](C#[NH+])C(=O)[O-]	CC[C@@H](C#N)C(=O)[O-],CC[C-](C#N)C(=O)O	mol32999	CCC(C#N)C(=O)O
3.92	OCHEM	0	-1	CC[C@H](CBr)C(=O)O	CC[C@H](CBr)C(=O)[O-]	mol22684	CCC(CBr)C(=O)O
3.92000007629395	QSARToolbox	0	-1	CC[C@H](CBr)C(=O)O	CC[C@H](CBr)C(=O)[O-]	mol22684	CCC(CBr)C(=O)O
3.65	OCHEM	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.32	OCHEM	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.78999996185303	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.3199999332428	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.65000009536743	QSARToolbox	0	-1	O=C(O)C=CCl	O=C([O-])C=CCl	mol33000	O=C(O)C=CCl
3.415	OCHEM	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.34999990463257	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.48000001907349	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.15000009536743	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)F	O=C([O-])C=CC(F)(F)F	mol33001	O=C(O)C=CC(F)(F)F
3.23	OCHEM	0	-1	O=C(O)C=CC(F)(F)C(F)(F)C(F)F	O=C([O-])C=CC(F)(F)C(F)(F)C(F)F	mol33002	O=C(O)C=CC(F)(F)C(F)(F)C(F)F
3.23000001907349	QSARToolbox	0	-1	O=C(O)C=CC(F)(F)C(F)(F)C(F)F	O=C([O-])C=CC(F)(F)C(F)(F)C(F)F	mol33002	O=C(O)C=CC(F)(F)C(F)(F)C(F)F
2.7	OCHEM	0	-1	O=C(O)C[C@H](Br)C(=O)O	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	mol22595	O=C(O)CC(Br)C(=O)O
4.6	OCHEM	-1	-2	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	O=C([O-])C[C@H](Br)C(=O)[O-]	mol22595	O=C(O)CC(Br)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](Br)C(=O)O	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	mol22595	O=C(O)CC(Br)C(=O)O
2.55	AttenGpKa training set	0	-1	O=C(O)C[C@H](Br)C(=O)O	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	mol22595	O=C(O)CC(Br)C(=O)O
4.41	AttenGpKa training set	-1	-2	O=C(O)C[C@H](Br)C(=O)[O-],O=C([O-])C[C@H](Br)C(=O)O	O=C([O-])C[C@H](Br)C(=O)[O-]	mol22595	O=C(O)CC(Br)C(=O)O
1.73	OCHEM	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.8	OCHEM	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.74000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.85999989509583	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
2.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
1.68	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
3.18	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-]	mol9150	O=C(O)C(Cl)C(Cl)C(=O)O
1.76	OCHEM	0	-1	O=C(O)[C@@H](Cl)[C@H](Br)C(=O)O	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
2.95	OCHEM	-1	-2	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)[O-],O=C([O-])[C-](Cl)[C@H](Br)C(=O)O,O=C(O)[C-](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Br)C(=O)O	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
2.76999998092651	QSARToolbox	-1	-2	O=C(O)[C-](Cl)[C@H](Br)C(=O)O,O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)O,O=C(O)[C@@H](Cl)[C@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Cl)[C@H](Br)C(=O)[O-],O=C([O-])[C-](Cl)[C@H](Br)C(=O)O,O=C(O)[C-](Cl)[C@H](Br)C(=O)[O-]	mol33003	O=C(O)C(Cl)C(Br)C(=O)O
1.79	OCHEM	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
2.67	OCHEM	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
2.99000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.37999999523163	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.79999995231628	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
1.42	AttenGpKa training set	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol9151	O=C(O)C(Br)C(Br)C(=O)O
3.7	OCHEM	0	-1	O=C(O)COC1CCCC1	O=C([O-])COC1CCCC1	mol22294	O=C(O)COC1CCCC1
3.70000004768372	QSARToolbox	0	-1	O=C(O)COC1CCCC1	O=C([O-])COC1CCCC1	mol22294	O=C(O)COC1CCCC1
3.54	OCHEM	0	-1	O=C(O)COC1CCCCC1	O=C([O-])COC1CCCCC1	mol22341	O=C(O)COC1CCCCC1
3.53999996185303	QSARToolbox	0	-1	O=C(O)COC1CCCCC1	O=C([O-])COC1CCCCC1	mol22341	O=C(O)COC1CCCCC1
3.9	OCHEM	0	-1	O=C(O)COCC1CCCCC1	O=C([O-])COCC1CCCCC1	mol22382	O=C(O)COCC1CCCCC1
3.90000009536743	QSARToolbox	0	-1	O=C(O)COCC1CCCCC1	O=C([O-])COCC1CCCCC1	mol22382	O=C(O)COCC1CCCCC1
3.8	OCHEM	0	-1	C[C@H]1CCCC[C@@H]1OCC(=O)O	C[C@H]1CCCC[C@@H]1OCC(=O)[O-],C[C@H]1CCCC[C@@H]1O[CH-]C(=O)O	mol33004	CC1CCCCC1OCC(=O)O
3.79999995231628	QSARToolbox	0	-1	C[C@H]1CCCC[C@@H]1OCC(=O)O	C[C@H]1CCCC[C@@H]1OCC(=O)[O-],C[C@H]1CCCC[C@@H]1O[CH-]C(=O)O	mol33004	CC1CCCCC1OCC(=O)O
3.81	OCHEM	0	-1	C[C@H]1CCC[C@@H](OCC(=O)O)C1	C[C@H]1CCC[C@@H](OCC(=O)[O-])C1,C[C@H]1CCC[C@@H](O[CH-]C(=O)O)C1	mol33005	CC1CCCC(OCC(=O)O)C1
3.80999994277954	QSARToolbox	0	-1	C[C@H]1CCC[C@@H](OCC(=O)O)C1	C[C@H]1CCC[C@@H](OCC(=O)[O-])C1,C[C@H]1CCC[C@@H](O[CH-]C(=O)O)C1	mol33005	CC1CCCC(OCC(=O)O)C1
3.64	OCHEM	0	-1	O=C(O)CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1	O=C([O-])CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1,O=C(O)[CH-]O[C@@H]1CC[C@@H]2CCCC[C@H]2C1	mol33006	O=C(O)COC1CCC2CCCCC2C1
3.64000010490417	QSARToolbox	0	-1	O=C(O)CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1	O=C([O-])CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1,O=C(O)[CH-]O[C@@H]1CC[C@@H]2CCCC[C@H]2C1	mol33006	O=C(O)COC1CCC2CCCCC2C1
3.64	OCHEM	0	-1	C[C@H](OC1CCCCC1)C(=O)O	C[C@H](OC1CCCCC1)C(=O)[O-]	mol22381	CC(OC1CCCCC1)C(=O)O
3.64000010490417	QSARToolbox	0	-1	C[C@H](OC1CCCCC1)C(=O)O	C[C@H](OC1CCCCC1)C(=O)[O-]	mol22381	CC(OC1CCCCC1)C(=O)O
3.65	OCHEM	0	-1	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)O	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)[O-],C[C-](O[C@@H]1CCCC[C@@H]1C)C(=O)O	mol33007	CC(OC1CCCCC1C)C(=O)O
3.65000009536743	QSARToolbox	0	-1	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)O	C[C@@H](O[C@@H]1CCCC[C@@H]1C)C(=O)[O-],C[C-](O[C@@H]1CCCC[C@@H]1C)C(=O)O	mol33007	CC(OC1CCCCC1C)C(=O)O
4.65	OCHEM	0	-1	C[C@H](O)[C@H](C)C(=O)O	C[C@H](O)[C@H](C)C(=O)[O-]	mol22221	CC(O)C(C)C(=O)O
4.65000009536743	QSARToolbox	0	-1	C[C@H](O)[C@H](C)C(=O)O	C[C@H](O)[C@H](C)C(=O)[O-]	mol22221	CC(O)C(C)C(=O)O
3.8	OCHEM	0	-1	CCC(O)(CC)C(=O)O	CCC(O)(CC)C(=O)[O-],CCC([O-])(CC)C(=O)O	mol33008	CCC(O)(CC)C(=O)O
3.79999995231628	QSARToolbox	0	-1	CCC(O)(CC)C(=O)O	CCC(O)(CC)C(=O)[O-],CCC([O-])(CC)C(=O)O	mol33008	CCC(O)(CC)C(=O)O
4.96	OCHEM	0	-1	C[C@@H](O)CCC(=O)O	C[C@@H](O)CCC(=O)[O-]	mol22218	CC(O)CCC(=O)O
4.96000003814697	QSARToolbox	0	-1	C[C@@H](O)CCC(=O)O	C[C@@H](O)CCC(=O)[O-]	mol22218	CC(O)CCC(=O)O
4.69	AttenGpKa training set	0	-1	C[C@@H](O)CCC(=O)O	C[C@@H](O)CCC(=O)[O-]	mol22218	CC(O)CCC(=O)O
4.87	OCHEM	0	-1	CC(C)(O)CCC(=O)O	CC(C)(O)CCC(=O)[O-]	mol22257	CC(C)(O)CCC(=O)O
4.86999988555908	QSARToolbox	0	-1	CC(C)(O)CCC(=O)O	CC(C)(O)CCC(=O)[O-]	mol22257	CC(C)(O)CCC(=O)O
5.07	OCHEM	0	-1	CC(C)[C@H](O)CC[C@H](C)CC(=O)O	CC(C)[C@H]([O-])CC[C@H](C)CC(=O)O,CC(C)[C@H](O)CC[C@H](C)CC(=O)[O-]	mol33009	CC(CCC(O)C(C)C)CC(=O)O
5.69999980926514	QSARToolbox	0	-1	CC(C)[C@H](O)CC[C@H](C)CC(=O)O	CC(C)[C@H]([O-])CC[C@H](C)CC(=O)O,CC(C)[C@H](O)CC[C@H](C)CC(=O)[O-]	mol33009	CC(CCC(O)C(C)C)CC(=O)O
4.82	OCHEM	0	-1	O=C(O)[C@H]1CCC[C@H](O)CC1	O=C([O-])[C@H]1CCC[C@H](O)CC1,O=C(O)[C@H]1CCC[C@H]([O-])CC1	mol33010	O=C(O)C1CCCC(O)CC1
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H](O)CC1	O=C([O-])[C@H]1CCC[C@H](O)CC1,O=C(O)[C@H]1CCC[C@H]([O-])CC1	mol33010	O=C(O)C1CCCC(O)CC1
2.9	OCHEM	0	-1	O=C(O)CC(CC(=O)O)OC(=O)O	O=C([O-])CC(CC(=O)O)OC(=O)O,O=C(O)CC(CC(=O)O)OC(=O)[O-]	mol33011	O=C(O)CC(CC(=O)O)OC(=O)O
4.6	OCHEM	-1	-2	O=C([O-])CC(CC(=O)O)OC(=O)O,O=C(O)CC(CC(=O)O)OC(=O)[O-]	O=C([O-])CC(CC(=O)[O-])OC(=O)O,O=C([O-])CC(CC(=O)O)OC(=O)[O-]	mol33011	O=C(O)CC(CC(=O)O)OC(=O)O
5.1	OCHEM	-2	-3	O=C([O-])CC(CC(=O)[O-])OC(=O)O,O=C([O-])CC(CC(=O)O)OC(=O)[O-]	O=C([O-])CC(CC(=O)[O-])OC(=O)[O-]	mol33011	O=C(O)CC(CC(=O)O)OC(=O)O
3.718	OCHEM	0	-1	CC(C)C(=O)NCC(=O)O	CC(C)C(=O)NCC(=O)[O-],CC(C)C(=O)[N-]CC(=O)O	mol33012	CC(C)C(=O)NCC(=O)O
3.66	OCHEM	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
3.65000009536743	QSARToolbox	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
3.66000008583069	QSARToolbox	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
3.65	AttenGpKa training set	0	-1	CCOC(=O)NCC(=O)O	CCOC(=O)[N-]CC(=O)O,CCOC(=O)NCC(=O)[O-]	mol29322	CCOC(=O)NCC(=O)O
3.38	OCHEM	0	-1	O=C(O)CNC(=O)CCl	O=C(O)C[N-]C(=O)CCl,O=C(O)CNC(=O)[CH-]Cl,O=C([O-])CNC(=O)CCl	mol29424	O=C(O)CNC(=O)CCl
3.38000011444092	QSARToolbox	0	-1	O=C(O)CNC(=O)CCl	O=C(O)C[N-]C(=O)CCl,O=C(O)CNC(=O)[CH-]Cl,O=C([O-])CNC(=O)CCl	mol29424	O=C(O)CNC(=O)CCl
3.7089	OCHEM	0	-1	CC(=O)N[C@H](C)C(=O)O	CC(=O)[N-][C@H](C)C(=O)O,CC(=O)N[C@H](C)C(=O)[O-]	mol29415	CC(=O)NC(C)C(=O)O
3.72	AttenGpKa training set	0	-1	CC(=O)N[C@H](C)C(=O)O	CC(=O)[N-][C@H](C)C(=O)O,CC(=O)N[C@H](C)C(=O)[O-]	mol29415	CC(=O)NC(C)C(=O)O
3.8915	OCHEM	0	-1	C[C@H](NC(N)=O)C(=O)O	C[C@H]([N-]C(N)=O)C(=O)O,C[C@H](NC([NH-])=O)C(=O)O,C[C@H](NC(N)=O)C(=O)[O-]	mol29309	CC(NC(N)=O)C(=O)O
3.9300000667572	QSARToolbox	0	-1	C[C@H](NC(N)=O)C(=O)O	C[C@H]([N-]C(N)=O)C(=O)O,C[C@H](NC([NH-])=O)C(=O)O,C[C@H](NC(N)=O)C(=O)[O-]	mol29309	CC(NC(N)=O)C(=O)O
3.72	AttenGpKa training set	0	-1	C[C@H](NC(N)=O)C(=O)O	C[C@H]([N-]C(N)=O)C(=O)O,C[C@H](NC([NH-])=O)C(=O)O,C[C@H](NC(N)=O)C(=O)[O-]	mol29309	CC(NC(N)=O)C(=O)O
4.4866	OCHEM	0	-1	NC(=O)NCCC(=O)O	NC(=O)NCCC(=O)[O-],NC(=O)[N-]CCC(=O)O,[NH-]C(=O)NCCC(=O)O	mol29417	NC(=O)NCCC(=O)O
4.49	AttenGpKa training set	0	-1	NC(=O)NCCC(=O)O	NC(=O)NCCC(=O)[O-],NC(=O)[N-]CCC(=O)O,[NH-]C(=O)NCCC(=O)O	mol29417	NC(=O)NCCC(=O)O
3.7158	OCHEM	0	-1	CC[C@@H](NC(C)=O)C(=O)O	CC[C@@H](NC(C)=O)C(=O)[O-],CC[C@@H]([N-]C(C)=O)C(=O)O	mol29418	CCC(NC(C)=O)C(=O)O
3.72	AttenGpKa training set	0	-1	CC[C@@H](NC(C)=O)C(=O)O	CC[C@@H](NC(C)=O)C(=O)[O-],CC[C@@H]([N-]C(C)=O)C(=O)O	mol29418	CCC(NC(C)=O)C(=O)O
3.8816	OCHEM	0	-1	CC[C@@H](NC(N)=O)C(=O)O	CC[C@@H]([N-]C(N)=O)C(=O)O,CC[C@@H](NC([NH-])=O)C(=O)O,CC[C@@H](NC(N)=O)C(=O)[O-]	mol29420	CCC(NC(N)=O)C(=O)O
3.89	AttenGpKa training set	0	-1	CC[C@@H](NC(N)=O)C(=O)O	CC[C@@H]([N-]C(N)=O)C(=O)O,CC[C@@H](NC([NH-])=O)C(=O)O,CC[C@@H](NC(N)=O)C(=O)[O-]	mol29420	CCC(NC(N)=O)C(=O)O
4.68345	OCHEM	0	-1	NC(=O)NCCCC(=O)O	[NH-]C(=O)NCCCC(=O)O,NC(=O)[N-]CCCC(=O)O,NC(=O)NCCCC(=O)[O-]	mol29421	NC(=O)NCCCC(=O)O
4.68	AttenGpKa training set	0	-1	NC(=O)NCCCC(=O)O	[NH-]C(=O)NCCCC(=O)O,NC(=O)[N-]CCCC(=O)O,NC(=O)NCCCC(=O)[O-]	mol29421	NC(=O)NCCCC(=O)O
4.02	OCHEM	1	0	CC[C@H]([NH3+])CC(=O)O,CC[C@H](N)CC(O)=[OH+]	CC[C@H]([NH3+])CC(=O)[O-],CC[C@H](N)CC(=O)O	mol33013	CCC(N)CC(=O)O
10.4	OCHEM	0	-1	CC[C@H]([NH3+])CC(=O)[O-],CC[C@H](N)CC(=O)O	CC[C@H](N)CC(=O)[O-]	mol33013	CCC(N)CC(=O)O
1.94	OCHEM	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
8.65	OCHEM	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
10.76	OCHEM	0	-1	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	NCCC[C@H](N)C(=O)[O-]	mol33014	NCCCC(N)C(=O)O
1.94000005722046	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
1.71000003814697	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
8.64999961853027	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
1.75999999046326	QSARToolbox	2	1	N[C@@H](CCC[NH3+])C(O)=[OH+],[NH3+]CCC[C@H]([NH3+])C(=O)O,NCCC[C@H]([NH3+])C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	mol33014	NCCCC(N)C(=O)O
8.75	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
8.61999988555908	QSARToolbox	1	0	N[C@@H](CCC[NH3+])C(=O)O,NCCC[C@H]([NH3+])C(=O)O,[NH3+]CCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(O)=[OH+]	N[C@@H](CCC[NH3+])C(=O)[O-],NCCC[C@H]([NH3+])C(=O)[O-],NCCC[C@H](N)C(=O)O	mol33014	NCCCC(N)C(=O)O
2.43	OCHEM	1	0	NC(=[OH+])NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(O)=[OH+],NC(=O)NCCC[C@@H]([NH3+])C(=O)O	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	mol33015	NC(=O)NCCCC(N)C(=O)O
9.4	OCHEM	0	-1	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	NC(=O)[N-]CCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(=O)[O-],[NH-]C(=O)NCCC[C@@H](N)C(=O)O	mol33015	NC(=O)NCCCC(N)C(=O)O
2.4300000667572	QSARToolbox	1	0	NC(=[OH+])NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(O)=[OH+],NC(=O)NCCC[C@@H]([NH3+])C(=O)O	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	mol33015	NC(=O)NCCCC(N)C(=O)O
9.71000003814697	QSARToolbox	0	-1	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	NC(=O)[N-]CCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(=O)[O-],[NH-]C(=O)NCCC[C@@H](N)C(=O)O	mol33015	NC(=O)NCCCC(N)C(=O)O
9.40999984741211	QSARToolbox	0	-1	NC(=O)NCCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	NC(=O)[N-]CCC[C@@H](N)C(=O)O,NC(=O)NCCC[C@@H](N)C(=O)[O-],[NH-]C(=O)NCCC[C@@H](N)C(=O)O	mol33015	NC(=O)NCCCC(N)C(=O)O
2.17	OCHEM	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
10.53	OCHEM	0	-1	NCCCC[C@@H]([NH3+])C(=O)[O-],NCCCC[C@@H](N)C(=O)O,N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@@H](N)C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
2.1800000667572	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
2.15000009536743	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
2.16000008583069	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33016	NCCCCC(N)C(=O)O
3.846	OCHEM	1	0	CCOC(=[OH+])[C@H](N)CCC(=O)O,CCOC(=O)[C@H](N)CCC(O)=[OH+],CCOC(=O)[C@H]([NH3+])CCC(=O)O	CCOC(=O)[C@H]([NH3+])CCC(=O)[O-],CCOC(=O)[C@H](N)CCC(=O)O	mol33017	CCOC(=O)C(N)CCC(=O)O
2.148	OCHEM	1	0	CCOC(=O)CC[C@H](N)C(O)=[OH+],CCOC(=O)CC[C@H]([NH3+])C(=O)O,CCOC(=[OH+])CC[C@H](N)C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol33018	CCOC(=O)CCC(N)C(=O)O
2.15000009536743	QSARToolbox	1	0	CCOC(=O)CC[C@H](N)C(O)=[OH+],CCOC(=O)CC[C@H]([NH3+])C(=O)O,CCOC(=[OH+])CC[C@H](N)C(=O)O	CCOC(=O)CC[C@H](N)C(=O)O,CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]	mol33018	CCOC(=O)CCC(N)C(=O)O
2.7	OCHEM	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.0	OCHEM	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.50999999046326	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.17000007629395	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.40000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
4.98000001907349	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.04	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
2.425	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1,O=C(O)CN(CC(=O)O)c1ccccc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
5.105	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])c1ccccc1	mol22612	O=C(O)CN(CC(=O)O)c1ccccc1
1.3	OCHEM	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.7	OCHEM	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.4	OCHEM	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
10.6999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.38000011444092	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.0699999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.69000005722046	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.65000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
10.2299995422363	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.79999995231628	QSARToolbox	1	0	O=C(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)=[OH+]	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
8.51000022888184	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
9.71000003814697	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
8.10000038146973	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.48000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
0.800000011920929	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
2.96000003814697	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.71000003814697	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.64999997615814	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
1.23000001907349	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.03	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.07	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC(=O)O	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
10.0	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC(=O)[O-]	mol29403	O=C(O)CN(CC(=O)O)CC(=O)O
3.61	OCHEM	0	-1	O=C([O-])C[NH2+]CCC(=O)O,O=C(O)CCNCC(=O)O,O=C([O-])CC[NH2+]CC(=O)O	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
9.46	OCHEM	-1	-2	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	O=C([O-])CCNCC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
3.60999989509583	QSARToolbox	0	-1	O=C([O-])C[NH2+]CCC(=O)O,O=C(O)CCNCC(=O)O,O=C([O-])CC[NH2+]CC(=O)O	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
9.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCNCC(=O)O,O=C([O-])CNCCC(=O)O,O=C([O-])CC[NH2+]CC(=O)[O-]	O=C([O-])CCNCC(=O)[O-]	mol29398	O=C(O)CCNCC(=O)O
4.11	OCHEM	0	-1	O=C([O-])CC[NH2+]CCC(=O)O,O=C(O)CCNCCC(=O)O	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	mol29400	O=C(O)CCNCCC(=O)O
9.61	OCHEM	-1	-2	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	O=C([O-])CCNCCC(=O)[O-]	mol29400	O=C(O)CCNCCC(=O)O
4.1100001335144	QSARToolbox	0	-1	O=C([O-])CC[NH2+]CCC(=O)O,O=C(O)CCNCCC(=O)O	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	mol29400	O=C(O)CCNCCC(=O)O
9.60999965667725	QSARToolbox	-1	-2	O=C([O-])CC[NH2+]CCC(=O)[O-],O=C([O-])CCNCCC(=O)O	O=C([O-])CCNCCC(=O)[O-]	mol29400	O=C(O)CCNCCC(=O)O
3.3	OCHEM	0	-1	O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.5	OCHEM	-1	-2	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
6.3	OCHEM	-2	-3	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
9.53	OCHEM	-3	-4	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.0	QSARToolbox	0	-1	O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.78999996185303	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
5.98000001907349	QSARToolbox	-2	-3	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
10.69	AttenGpKa training set	-3	-4	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
6.72	AttenGpKa training set	-2	-3	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
4.29	AttenGpKa training set	-1	-2	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)[O-]	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
3.2	AttenGpKa training set	0	-1	O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCC(=O)O)CCN(CCC(=O)O)CC(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
1.78	AttenGpKa training set	2	1	O=C(O)CN(CCC(O)=[OH+])CCN(CCC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CCN(CCN(CCC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CCN(CC[NH+](CCC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(O)=[OH+])CC(=O)O)CC(O)=[OH+],O=C(O)CC[NH+](CCN(CCC(O)=[OH+])CC(=O)O)CC(=O)O	O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CCN(CC[NH+](CCC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CCN(CCN(CCC(O)=[OH+])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CC(=O)O	mol29410	O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
1.89	OCHEM	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
8.7	OCHEM	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
1.88999998569489	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
1.29999995231628	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)O)C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)O	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
8.69999980926514	QSARToolbox	-1	-2	N[C@@H](CS(=O)(=O)[O-])C(=O)O,[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],N[C@@H](CS(=O)(=O)O)C(=O)[O-]	N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	mol33019	NC(CS(=O)(=O)O)C(=O)O
3.13	OCHEM	0	-1	Cc1cc(Cl)cc(Cl)c1OCC(=O)O	Cc1cc(Cl)cc(Cl)c1OCC(=O)[O-],Cc1cc(Cl)cc(Cl)c1O[CH-]C(=O)O	mol33020	Cc1cc(Cl)cc(Cl)c1OCC(=O)O
2.95	OCHEM	0	-1	C[C@H](OC(=O)[C@@H](C)O)C(=O)O	C[C-](OC(=O)[C@@H](C)O)C(=O)O,C[C@H](OC(=O)[C@@H](C)[O-])C(=O)O,C[C@H](OC(=O)[C@@H](C)O)C(=O)[O-],C[C-](O)C(=O)O[C@@H](C)C(=O)O	mol33021	CC(O)C(=O)OC(C)C(=O)O
2.95000004768372	QSARToolbox	0	-1	C[C@H](OC(=O)[C@@H](C)O)C(=O)O	C[C-](OC(=O)[C@@H](C)O)C(=O)O,C[C@H](OC(=O)[C@@H](C)[O-])C(=O)O,C[C@H](OC(=O)[C@@H](C)O)C(=O)[O-],C[C-](O)C(=O)O[C@@H](C)C(=O)O	mol33021	CC(O)C(=O)OC(C)C(=O)O
3.12	OCHEM	0	-1	O=C(O)[C@@H](O)CCl	O=C([O-])[C@@H](O)CCl	mol22231	O=C(O)C(O)CCl
3.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H](O)CCl	O=C([O-])[C@@H](O)CCl	mol22231	O=C(O)C(O)CCl
2.58	OCHEM	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
2.57999992370605	QSARToolbox	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
2.59999990463257	QSARToolbox	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
2.59	AttenGpKa training set	0	-1	C[C@H](O)[C@H](Cl)C(=O)O	C[C@H](O)[C@H](Cl)C(=O)[O-]	mol22268	CC(O)C(Cl)C(=O)O
3.08	OCHEM	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
3.79999995231628	QSARToolbox	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	C[C@@H](Cl)[C@@H](O)C(=O)O	C[C@@H](Cl)[C@@H](O)C(=O)[O-]	mol22267	CC(Cl)C(O)C(=O)O
3.2	OCHEM	0	-1	C[C@](O)(CCl)C(=O)O	C[C@](O)(CCl)C(=O)[O-]	mol22266	CC(O)(CCl)C(=O)O
3.20000004768372	QSARToolbox	0	-1	C[C@](O)(CCl)C(=O)O	C[C@](O)(CCl)C(=O)[O-]	mol22266	CC(O)(CCl)C(=O)O
2.32	OCHEM	0	-1	O=C(O)[C@H](O)[C@@H](Cl)C(=O)O	O=C(O)[C-](Cl)[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](Cl)C(=O)O,O=C([O-])[C@H](O)[C@@H](Cl)C(=O)O,O=C(O)[C@H](O)[C@@H](Cl)C(=O)[O-],O=C(O)[C@H]([O-])[C@@H](Cl)C(=O)O	mol33022	O=C(O)C(O)C(Cl)C(=O)O
2.3199999332428	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](Cl)C(=O)O	O=C(O)[C-](Cl)[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](Cl)C(=O)O,O=C([O-])[C@H](O)[C@@H](Cl)C(=O)O,O=C(O)[C@H](O)[C@@H](Cl)C(=O)[O-],O=C(O)[C@H]([O-])[C@@H](Cl)C(=O)O	mol33022	O=C(O)C(O)C(Cl)C(=O)O
2.49	OCHEM	0	-1	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	CC(=O)OC(CC(=O)[O-])(CC(=O)O)C(=O)O,CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-]	mol33023	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
2.49000000953674	QSARToolbox	0	-1	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	CC(=O)OC(CC(=O)[O-])(CC(=O)O)C(=O)O,CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)[O-]	mol33023	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
2.6	OCHEM	0	-1	O=C(O)[C@H](Cl)[C@H](O)c1ccccc1	O=C(O)[C-](Cl)[C@H](O)c1ccccc1,O=C(O)[C@H](Cl)[C@H]([O-])c1ccccc1,O=C([O-])[C@H](Cl)[C@H](O)c1ccccc1	mol33024	O=C(O)C(Cl)C(O)c1ccccc1
2.59999990463257	QSARToolbox	0	-1	O=C(O)[C@H](Cl)[C@H](O)c1ccccc1	O=C(O)[C-](Cl)[C@H](O)c1ccccc1,O=C(O)[C@H](Cl)[C@H]([O-])c1ccccc1,O=C([O-])[C@H](Cl)[C@H](O)c1ccccc1	mol33024	O=C(O)C(Cl)C(O)c1ccccc1
4.54	OCHEM	0	-1	NC(=O)CCC(=O)O	NC(=O)CCC(=O)[O-]	mol22216	NC(=O)CCC(=O)O
4.53999996185303	QSARToolbox	0	-1	NC(=O)CCC(=O)O	NC(=O)CCC(=O)[O-]	mol22216	NC(=O)CCC(=O)O
4.6	OCHEM	0	-1	NC(=O)CCCC(=O)O	NC(=O)CCCC(=O)[O-]	mol22248	NC(=O)CCCC(=O)O
4.59999990463257	QSARToolbox	0	-1	NC(=O)CCCC(=O)O	NC(=O)CCCC(=O)[O-]	mol22248	NC(=O)CCCC(=O)O
4.63	OCHEM	0	-1	NC(=O)CCCCC(=O)O	NC(=O)CCCCC(=O)[O-]	mol22300	NC(=O)CCCCC(=O)O
4.63000011444092	QSARToolbox	0	-1	NC(=O)CCCCC(=O)O	NC(=O)CCCCC(=O)[O-]	mol22300	NC(=O)CCCCC(=O)O
3.45	OCHEM	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol33025	CC(SSC(C)C(=O)O)C(=O)O
3.15	OCHEM	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol33025	CC(SSC(C)C(=O)O)C(=O)O
3.15000009536743	QSARToolbox	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol33025	CC(SSC(C)C(=O)O)C(=O)O
4.0	OCHEM	1	0	[NH3+]CCSCCCCCCCCCC(=O)O,NCCSCCCCCCCCCC(O)=[OH+]	[NH3+]CCSCCCCCCCCCC(=O)[O-],NCCSCCCCCCCCCC(=O)O	mol33026	NCCSCCCCCCCCCC(=O)O
9.6	OCHEM	0	-1	[NH3+]CCSCCCCCCCCCCC(=O)[O-],NCCSCCCCCCCCCCC(=O)O	NCCSCCCCCCCCCCC(=O)[O-]	mol33027	NCCSCCCCCCCCCCC(=O)O
3.5	OCHEM	1	0	O=C(O)CCCCCCCCCCNCCSSCC[NH2+]CCCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(O)=[OH+],O=C([O-])CCCCCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCCCCCC(=O)O	O=C([O-])CCCCCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCCCCCC(=O)[O-],O=C([O-])CCCCCCCCCC[NH2+]CCSSCCNCCCCCCCCCCC(=O)O,O=C([O-])CCCCCCCCCCNCCSSCC[NH2+]CCCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O	mol33028	O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O
10.2	OCHEM	0	-1	O=C([O-])CCCCCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCCCCCC(=O)[O-],O=C([O-])CCCCCCCCCC[NH2+]CCSSCCNCCCCCCCCCCC(=O)O,O=C([O-])CCCCCCCCCCNCCSSCC[NH2+]CCCCCCCCCCC(=O)O,O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O	O=C([O-])CCCCCCCCCCNCCSSCC[NH2+]CCCCCCCCCCC(=O)[O-],O=C([O-])CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O	mol33028	O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O
2.49	OCHEM	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.49000000953674	QSARToolbox	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.55999994277954	QSARToolbox	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.45	AttenGpKa training set	0	-1	CCS(=O)(=O)[C@@H](C)C(=O)O	CCS(=O)(=O)[C@@H](C)C(=O)[O-]	mol22362	CCS(=O)(=O)C(C)C(=O)O
2.52	OCHEM	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
2.51999998092651	QSARToolbox	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
2.59999990463257	QSARToolbox	0	-1	CC(C)S(=O)(=O)[C@@H](C)C(=O)O	CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-]	mol22400	CC(C)S(=O)(=O)C(C)C(=O)O
2.164	OCHEM	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O,N[C@@H](CCCC(F)(F)F)C(O)=[OH+]	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol33029	NC(CCCC(F)(F)F)C(=O)O
9.5	OCHEM	0	-1	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	N[C@@H](CCCC(F)(F)F)C(=O)[O-]	mol33029	NC(CCCC(F)(F)F)C(=O)O
2.16000008583069	QSARToolbox	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O,N[C@@H](CCCC(F)(F)F)C(O)=[OH+]	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol33029	NC(CCCC(F)(F)F)C(=O)O
2.16400003433228	QSARToolbox	1	0	[NH3+][C@@H](CCCC(F)(F)F)C(=O)O,N[C@@H](CCCC(F)(F)F)C(O)=[OH+]	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	mol33029	NC(CCCC(F)(F)F)C(=O)O
9.46300029754639	QSARToolbox	0	-1	[NH3+][C@@H](CCCC(F)(F)F)C(=O)[O-],N[C@@H](CCCC(F)(F)F)C(=O)O	N[C@@H](CCCC(F)(F)F)C(=O)[O-]	mol33029	NC(CCCC(F)(F)F)C(=O)O
2.045	OCHEM	1	0	C[C@@H](C[C@H](N)C(O)=[OH+])C(F)(F)F,C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
8.9	OCHEM	0	-1	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	C[C@@H](C[C@H](N)C(=O)[O-])C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
2.45000004768372	QSARToolbox	1	0	C[C@@H](C[C@H](N)C(O)=[OH+])C(F)(F)F,C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
8.94200038909912	QSARToolbox	0	-1	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	C[C@@H](C[C@H](N)C(=O)[O-])C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
2.03999996185303	QSARToolbox	1	0	C[C@@H](C[C@H](N)C(O)=[OH+])C(F)(F)F,C[C@@H](C[C@H]([NH3+])C(=O)O)C(F)(F)F	C[C@@H](C[C@H]([NH3+])C(=O)[O-])C(F)(F)F,C[C@@H](C[C@H](N)C(=O)O)C(F)(F)F	mol33030	CC(CC(N)C(=O)O)C(F)(F)F
2.042	OCHEM	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O,N[C@@H](CCC(F)(F)F)C(O)=[OH+]	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
8.9	OCHEM	0	-1	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	N[C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
2.42000007629395	QSARToolbox	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O,N[C@@H](CCC(F)(F)F)C(O)=[OH+]	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
8.91600036621094	QSARToolbox	0	-1	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	N[C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
2.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](CCC(F)(F)F)C(=O)O,N[C@@H](CCC(F)(F)F)C(O)=[OH+]	N[C@@H](CCC(F)(F)F)C(=O)O,[NH3+][C@@H](CCC(F)(F)F)C(=O)[O-]	mol33031	NC(CCC(F)(F)F)C(=O)O
1.537	OCHEM	1	0	C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F,C[C@@H]([C@H](N)C(O)=[OH+])C(F)(F)F	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
8.1	OCHEM	0	-1	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	C[C@@H]([C@H](N)C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
1.53999996185303	QSARToolbox	1	0	C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F,C[C@@H]([C@H](N)C(O)=[OH+])C(F)(F)F	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
1.53699994087219	QSARToolbox	1	0	C[C@@H]([C@H]([NH3+])C(=O)O)C(F)(F)F,C[C@@H]([C@H](N)C(O)=[OH+])C(F)(F)F	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
8.97999954223633	QSARToolbox	0	-1	C[C@@H]([C@H](N)C(=O)O)C(F)(F)F,C[C@@H]([C@H]([NH3+])C(=O)[O-])C(F)(F)F	C[C@@H]([C@H](N)C(=O)[O-])C(F)(F)F	mol33032	CC(C(N)C(=O)O)C(F)(F)F
1.554	OCHEM	1	0	N[C@@H](C(=O)O)[C@H]([OH2+])C(F)(F)F,[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F,N[C@@H](C(O)=[OH+])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
7.82	OCHEM	0	-1	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H]([O-])C(F)(F)F,N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.54999995231628	QSARToolbox	1	0	N[C@@H](C(=O)O)[C@H]([OH2+])C(F)(F)F,[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F,N[C@@H](C(O)=[OH+])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
1.55400002002716	QSARToolbox	1	0	N[C@@H](C(=O)O)[C@H]([OH2+])C(F)(F)F,[NH3+][C@@H](C(=O)O)[C@H](O)C(F)(F)F,N[C@@H](C(O)=[OH+])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
7.82200002670288	QSARToolbox	0	-1	N[C@@H](C(=O)O)[C@H](O)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	N[C@@H](C(=O)O)[C@H]([O-])C(F)(F)F,N[C@@H](C(=O)[O-])[C@H](O)C(F)(F)F	mol33033	NC(C(=O)O)C(O)C(F)(F)F
2.21	OCHEM	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.1	OCHEM	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.21000003814697	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.19000005722046	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.13000011444092	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
4.15000009536743	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.23999977111816	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.25999999046326	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.11999988555908	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](CO)C(=O)O,N[C@@H](CO)C(O)=[OH+]	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
9.34000015258789	QSARToolbox	0	-1	N[C@@H](CO)C(=O)O,[NH3+][C@@H](CO)C(=O)[O-]	N[C@@H](C[O-])C(=O)O,N[C@@H](CO)C(=O)[O-]	mol33034	NC(CO)C(=O)O
2.32	OCHEM	1	0	N[C@H](C(=O)O)[C@@H](O)CC(O)=[OH+],[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)O,N[C@H](C(=O)O)[C@@H]([OH2+])CC(=O)O,N[C@H](C(O)=[OH+])[C@@H](O)CC(=O)O	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
4.2	OCHEM	0	-1	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
9.6	OCHEM	-1	-2	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	N[C@H](C(=O)O)[C@@H]([O-])CC(=O)[O-],N[C@H](C(=O)[O-])[C@@H]([O-])CC(=O)O,N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	mol33035	NC(C(=O)O)C(O)CC(=O)O
2.3199999332428	QSARToolbox	1	0	N[C@H](C(=O)O)[C@@H](O)CC(O)=[OH+],[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)O,N[C@H](C(=O)O)[C@@H]([OH2+])CC(=O)O,N[C@H](C(O)=[OH+])[C@@H](O)CC(=O)O	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
4.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)O	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	mol33035	NC(C(=O)O)C(O)CC(=O)O
9.5600004196167	QSARToolbox	-1	-2	N[C@H](C(=O)[O-])[C@@H](O)CC(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H](O)CC(=O)[O-],N[C@H](C(=O)O)[C@@H]([O-])CC(=O)O	N[C@H](C(=O)O)[C@@H]([O-])CC(=O)[O-],N[C@H](C(=O)[O-])[C@@H]([O-])CC(=O)O,N[C@H](C(=O)[O-])[C@@H](O)CC(=O)[O-]	mol33035	NC(C(=O)O)C(O)CC(=O)O
2.5	OCHEM	2	1	NC(=[NH2+])NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
2.09999990463257	QSARToolbox	2	1	NC(=[NH2+])NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(O)=[OH+],NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
6.59999990463257	QSARToolbox	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
9.25	QSARToolbox	0	-1	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	N=C(N)[N-]OCC[C@H](N)C(=O)O,N=C(N)NOCC[C@H](N)C(=O)[O-],[N-]=C(N)NOCC[C@H](N)C(=O)O,N=C([NH-])NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
7.4	AttenGpKa training set	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(O)=[OH+],N=C(N)NOCC[C@H]([NH3+])C(=O)O,NC(=[NH2+])NOCC[C@H](N)C(=O)O	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-],N=C(N)NOCC[C@H](N)C(=O)O	mol29340	N=C(N)NOCCC(N)C(=O)O
2.4	OCHEM	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
3.7	OCHEM	1	0	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
9.2	OCHEM	0	-1	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	NOCC[C@@H](N)C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
2.24000000953674	QSARToolbox	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
2.40000009536743	QSARToolbox	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
3.70000004768372	QSARToolbox	1	0	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
9.19999980926514	QSARToolbox	0	-1	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	NOCC[C@@H](N)C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
2.315	AttenGpKa training set	2	1	N[C@H](CCO[NH3+])C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H]([NH3+])C(O)=[OH+]	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	mol29313	NOCCC(N)C(=O)O
4.35	AttenGpKa training set	1	0	NOCC[C@@H]([NH3+])C(=O)O,NOCC[C@@H](N)C(O)=[OH+],[NH3+]OCC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCO[NH3+])C(=O)O	N[C@H](CCO[NH3+])C(=O)[O-],NOCC[C@@H](N)C(=O)O,NOCC[C@@H]([NH3+])C(=O)[O-]	mol29313	NOCCC(N)C(=O)O
2.03	OCHEM	1	0	CCSC[C@H](N)C(O)=[OH+],CCSC[C@H]([NH3+])C(=O)O	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	mol33036	CCSCC(N)C(=O)O
8.6	OCHEM	0	-1	CCSC[C@H](N)C(=O)O,CCSC[C@H]([NH3+])C(=O)[O-]	CCSC[C@H](N)C(=O)[O-]	mol33036	CCSCC(N)C(=O)O
3.396	OCHEM	0	-1	CCOC(=O)C=CC(=O)O	CCOC(=O)C=CC(=O)[O-]	mol33037	CCOC(=O)C=CC(=O)O
3.40000009536743	QSARToolbox	0	-1	CCOC(=O)C=CC(=O)O	CCOC(=O)C=CC(=O)[O-]	mol33037	CCOC(=O)C=CC(=O)O
3.39599990844727	QSARToolbox	0	-1	CCOC(=O)C=CC(=O)O	CCOC(=O)C=CC(=O)[O-]	mol33037	CCOC(=O)C=CC(=O)O
4.5	OCHEM	0	-1	CCCCC=CC(=O)O	CCCCC=CC(=O)[O-]	mol33038	CCCCC=CC(=O)O
4.11999988555908	QSARToolbox	0	-1	CCCCC=CC(=O)O	CCCCC=CC(=O)[O-]	mol33038	CCCCC=CC(=O)O
4.88000011444092	QSARToolbox	0	-1	CCCCC=CC(=O)O	CCCCC=CC(=O)[O-]	mol33038	CCCCC=CC(=O)O
3.76	OCHEM	0	-1	O=C(O)CSCCCCSCC(=O)O	O=C([O-])CSCCCCSCC(=O)O	mol33039	O=C(O)CSCCCCSCC(=O)O
3.46000003814697	QSARToolbox	0	-1	O=C(O)CSCCCCSCC(=O)O	O=C([O-])CSCCCCSCC(=O)O	mol33039	O=C(O)CSCCCCSCC(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)CSCCCCSCC(=O)O	O=C([O-])CSCCCCSCC(=O)O	mol33039	O=C(O)CSCCCCSCC(=O)O
3.79	OCHEM	0	-1	O=C(O)CSCCCCCSCC(=O)O	O=C([O-])CSCCCCCSCC(=O)O	mol33040	O=C(O)CSCCCCCSCC(=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)CSCCCCCSCC(=O)O	O=C([O-])CSCCCCCSCC(=O)O	mol33040	O=C(O)CSCCCCCSCC(=O)O
4.40999984741211	QSARToolbox	0	-1	O=C(O)CSCCCCCSCC(=O)O	O=C([O-])CSCCCCCSCC(=O)O	mol33040	O=C(O)CSCCCCCSCC(=O)O
3.68	OCHEM	0	-1	C[C@H](SCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCS[C@H](C)C(=O)O)C(=O)[O-]	mol33041	CC(SCSC(C)C(=O)O)C(=O)O
3.38000011444092	QSARToolbox	0	-1	C[C@H](SCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCS[C@H](C)C(=O)O)C(=O)[O-]	mol33041	CC(SCSC(C)C(=O)O)C(=O)O
4.65	OCHEM	0	-1	O=C(O)CCCSCCCC(=O)O	O=C([O-])CCCSCCCC(=O)O	mol33042	O=C(O)CCCSCCCC(=O)O
4.34999990463257	QSARToolbox	0	-1	O=C(O)CCCSCCCC(=O)O	O=C([O-])CCCSCCCC(=O)O	mol33042	O=C(O)CCCSCCCC(=O)O
5.26000022888184	QSARToolbox	0	-1	O=C(O)CCCSCCCC(=O)O	O=C([O-])CCCSCCCC(=O)O	mol33042	O=C(O)CCCSCCCC(=O)O
2.44	OCHEM	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
2.44000005722046	QSARToolbox	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
2.52999997138977	QSARToolbox	0	-1	C[C@@H](C(=O)O)S(C)(=O)=O	C[C@@H](C(=O)[O-])S(C)(=O)=O	mol22317	CC(C(=O)O)S(C)(=O)=O
2.51	OCHEM	0	-1	CCCS(=O)(=O)[C@H](C)C(=O)O	CCCS(=O)(=O)[C@H](C)C(=O)[O-]	mol22401	CCCS(=O)(=O)C(C)C(=O)O
2.57999992370605	QSARToolbox	0	-1	CCCS(=O)(=O)[C@H](C)C(=O)O	CCCS(=O)(=O)[C@H](C)C(=O)[O-]	mol22401	CCCS(=O)(=O)C(C)C(=O)O
3.515	OCHEM	0	-1	O=C(O)C=CBr	O=C([O-])C=CBr	mol33043	O=C(O)C=CBr
3.71000003814697	QSARToolbox	0	-1	O=C(O)C=CBr	O=C([O-])C=CBr	mol33043	O=C(O)C=CBr
3.58	OCHEM	0	-1	O=C(O)C=CI	O=C([O-])C=CI	mol33044	O=C(O)C=CI
3.74000000953674	QSARToolbox	0	-1	O=C(O)C=CI	O=C([O-])C=CI	mol33044	O=C(O)C=CI
2.58	OCHEM	0	-1	O=C(O)C=C[N+](=O)[O-]	O=C([O-])C=C[N+](=O)[O-]	mol33045	O=C(O)C=C[N+](=O)[O-]
4.85	OCHEM	0	-1	COCCC(=O)O	COCCC(=O)[O-]	mol22202	COCCC(=O)O
4.84999990463257	QSARToolbox	0	-1	COCCC(=O)O	COCCC(=O)[O-]	mol22202	COCCC(=O)O
4.46	AttenGpKa training set	0	-1	COCCC(=O)O	COCCC(=O)[O-]	mol22202	COCCC(=O)O
4.07	OCHEM	0	-1	O=C(O)CC=CCl	O=C([O-])CC=CCl	mol33046	O=C(O)CC=CCl
4.69999980926514	QSARToolbox	0	-1	O=C(O)CC=CCl	O=C([O-])CC=CCl	mol33046	O=C(O)CC=CCl
3.6	OCHEM	0	-1	O=C(O)c1cccc(OOI)c1	O=C([O-])c1cccc(OOI)c1	mol33047	O=C(O)c1cccc(OOI)c1
3.54	OCHEM	0	-1	O=C(O)c1ccc(OOI)cc1	O=C([O-])c1ccc(OOI)cc1	mol33048	O=C(O)c1ccc(OOI)cc1
4.08	OCHEM	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.77999997138977	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.66000008583069	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
5.55000019073486	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	O=C([O-])C[C@H](C(=O)[O-])c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
3.78	AttenGpKa training set	0	-1	O=C(O)C[C@H](C(=O)O)c1ccccc1	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
5.55	AttenGpKa training set	-1	-2	O=C(O)C[C@H](C(=O)[O-])c1ccccc1,O=C([O-])C[C@H](C(=O)O)c1ccccc1	O=C([O-])C[C@H](C(=O)[O-])c1ccccc1	mol22594	O=C(O)CC(C(=O)O)c1ccccc1
4.41	OCHEM	-1	-2	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
4.1100001335144	QSARToolbox	0	-1	O=C(O)C[C@H](Cc1ccccc1)C(=O)O	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
5.6399998664856	QSARToolbox	-1	-2	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
4.11	AttenGpKa training set	0	-1	O=C(O)C[C@H](Cc1ccccc1)C(=O)O	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
5.65	AttenGpKa training set	-1	-2	O=C([O-])C[C@H](Cc1ccccc1)C(=O)O,O=C(O)C[C@H](Cc1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](Cc1ccccc1)C(=O)[O-]	mol22610	O=C(O)CC(Cc1ccccc1)C(=O)O
3.35	OCHEM	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.5	QSARToolbox	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.30000019073486	QSARToolbox	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.05	AttenGpKa training set	0	-1	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
7.3	AttenGpKa training set	-1	-2	O=C(O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22650	O=C(O)CC(C(=O)O)(c1ccccc1)c1ccccc1
3.88	OCHEM	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.59	AttenGpKa training set	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22648	O=C(O)C(c1ccccc1)C(C(=O)O)c1ccccc1
3.69	OCHEM	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
3.69000005722046	QSARToolbox	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.48999977111816	QSARToolbox	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
2.69	AttenGpKa training set	0	-1	O=C(O)C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.49	AttenGpKa training set	-1	-2	O=C([O-])C[C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=C(O)C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	O=C([O-])C[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22654	O=C(O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.3	OCHEM	-1	-2	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
6.65999984741211	QSARToolbox	-1	-2	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
4.22	AttenGpKa training set	0	-1	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
6.66	AttenGpKa training set	-1	-2	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O,O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	O=C([O-])CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol22662	O=C(O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
4.0	OCHEM	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
3.74000000953674	QSARToolbox	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.51999998092651	QSARToolbox	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
3.74	AttenGpKa training set	0	-1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
6.52	AttenGpKa training set	-1	-2	O=C(O)C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1,O=C([O-])C[C@@](CCc1ccccc1)(C(=O)O)c1ccccc1	O=C([O-])C[C@@](CCc1ccccc1)(C(=O)[O-])c1ccccc1	mol22664	O=C(O)CC(CCc1ccccc1)(C(=O)O)c1ccccc1
4.21	OCHEM	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
3.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.91000008583069	QSARToolbox	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
6.38000011444092	QSARToolbox	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.91	AttenGpKa training set	0	-1	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
5.39	AttenGpKa training set	-1	-2	O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22653	O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1
4.47	OCHEM	-1	-2	O=C(O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33049	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.17000007629395	QSARToolbox	0	-1	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C(O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCCC(C(=O)O)(c1ccccc1)c1ccccc1	mol33049	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.40000009536743	QSARToolbox	-1	-2	O=C(O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C([O-])CCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33049	O=C(O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.545	OCHEM	0	-1	O=C(O)C[C@H](c1ccccc1)[C@@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol33050	O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1
4.21999979019165	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol33050	O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol33050	O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1
4.58	OCHEM	-1	-2	O=C([O-])CCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33051	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.28000020980835	QSARToolbox	0	-1	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33051	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])CCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33051	O=C(O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.61	OCHEM	-1	-2	O=C([O-])CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33052	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.30999994277954	QSARToolbox	0	-1	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33052	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.3899998664856	QSARToolbox	-1	-2	O=C([O-])CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33052	O=C(O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.63	OCHEM	-1	-2	O=C([O-])CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33053	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.32999992370606	QSARToolbox	0	-1	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	O=C([O-])CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33053	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.38000011444092	QSARToolbox	-1	-2	O=C([O-])CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1,O=C(O)CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	O=C([O-])CCCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33053	O=C(O)CCCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
2.21	OCHEM	0	-1	O=C(O)[C@H](Br)c1ccccc1	O=C(O)[C-](Br)c1ccccc1,O=C([O-])[C@H](Br)c1ccccc1	mol33054	O=C(O)C(Br)c1ccccc1
4.32	OCHEM	0	-1	O=C(O)C=Cc1ccccc1Cl	O=C([O-])C=Cc1ccccc1Cl	mol33055	O=C(O)C=Cc1ccccc1Cl
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Cl	O=C([O-])C=Cc1ccccc1Cl	mol33055	O=C(O)C=Cc1ccccc1Cl
4.23000001907349	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Cl	O=C([O-])C=Cc1ccccc1Cl	mol33055	O=C(O)C=Cc1ccccc1Cl
4.41	OCHEM	0	-1	O=C(O)C=Cc1ccc(Cl)cc1	O=C([O-])C=Cc1ccc(Cl)cc1	mol33056	O=C(O)C=Cc1ccc(Cl)cc1
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(Cl)cc1	O=C([O-])C=Cc1ccc(Cl)cc1	mol33056	O=C(O)C=Cc1ccc(Cl)cc1
3.91000008583069	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(Cl)cc1	O=C([O-])C=Cc1ccc(Cl)cc1	mol33056	O=C(O)C=Cc1ccc(Cl)cc1
4.32	OCHEM	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
4.01999998092651	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
4.40999984741211	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
4.23000001907349	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1Br	O=C([O-])C=Cc1ccccc1Br	mol33057	O=C(O)C=Cc1ccccc1Br
2.29	OCHEM	0	-1	C[C@@](C#[NH+])(C(=O)[O-])c1ccccc1,C[C@@](C#N)(C(=O)O)c1ccccc1	C[C@@](C#N)(C(=O)[O-])c1ccccc1	mol33058	CC(C#N)(C(=O)O)c1ccccc1
2.28999996185303	QSARToolbox	0	-1	C[C@@](C#[NH+])(C(=O)[O-])c1ccccc1,C[C@@](C#N)(C(=O)O)c1ccccc1	C[C@@](C#N)(C(=O)[O-])c1ccccc1	mol33058	CC(C#N)(C(=O)O)c1ccccc1
4.15	OCHEM	0	-1	O=C(O)C=Cc1ccccc1[N+](=O)[O-]	O=C([O-])C=Cc1ccccc1[N+](=O)[O-]	mol33059	O=C(O)C=Cc1ccccc1[N+](=O)[O-]
4.15000009536743	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1[N+](=O)[O-]	O=C([O-])C=Cc1ccccc1[N+](=O)[O-]	mol33059	O=C(O)C=Cc1ccccc1[N+](=O)[O-]
4.24	OCHEM	0	-1	O=C(O)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@@H](O)c1cccc(F)c1,O=C(O)[C-](O)c1cccc(F)c1,O=C(O)[C@@H]([O-])c1cccc(F)c1	mol33060	O=C(O)C(O)c1cccc(F)c1
4.23999977111816	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@@H](O)c1cccc(F)c1,O=C(O)[C-](O)c1cccc(F)c1,O=C(O)[C@@H]([O-])c1cccc(F)c1	mol33060	O=C(O)C(O)c1cccc(F)c1
3.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@@H](O)c1cccc(F)c1,O=C(O)[C-](O)c1cccc(F)c1,O=C(O)[C@@H]([O-])c1cccc(F)c1	mol33060	O=C(O)C(O)c1cccc(F)c1
3.24	OCHEM	0	-1	O=C(O)[C@@H](O)c1cccc(Cl)c1	O=C(O)[C@@H]([O-])c1cccc(Cl)c1,O=C(O)[C-](O)c1cccc(Cl)c1,O=C([O-])[C@@H](O)c1cccc(Cl)c1	mol33061	O=C(O)C(O)c1cccc(Cl)c1
3.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(Cl)c1	O=C(O)[C@@H]([O-])c1cccc(Cl)c1,O=C(O)[C-](O)c1cccc(Cl)c1,O=C([O-])[C@@H](O)c1cccc(Cl)c1	mol33061	O=C(O)C(O)c1cccc(Cl)c1
3.23	OCHEM	0	-1	O=C(O)[C@@H](O)c1cccc(Br)c1	O=C(O)[C@@H]([O-])c1cccc(Br)c1,O=C(O)[C-](O)c1cccc(Br)c1,O=C([O-])[C@@H](O)c1cccc(Br)c1	mol33062	O=C(O)C(O)c1cccc(Br)c1
3.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(Br)c1	O=C(O)[C@@H]([O-])c1cccc(Br)c1,O=C(O)[C-](O)c1cccc(Br)c1,O=C([O-])[C@@H](O)c1cccc(Br)c1	mol33062	O=C(O)C(O)c1cccc(Br)c1
3.26	OCHEM	0	-1	O=C(O)[C@@H](O)c1cccc(I)c1	O=C(O)[C-](O)c1cccc(I)c1,O=C(O)[C@@H]([O-])c1cccc(I)c1,O=C([O-])[C@@H](O)c1cccc(I)c1	mol33063	O=C(O)C(O)c1cccc(I)c1
3.25999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)c1cccc(I)c1	O=C(O)[C-](O)c1cccc(I)c1,O=C(O)[C@@H]([O-])c1cccc(I)c1,O=C([O-])[C@@H](O)c1cccc(I)c1	mol33063	O=C(O)C(O)c1cccc(I)c1
2.12	OCHEM	1	0	N[C@H](Cc1ccccc1F)C(O)=[OH+],[NH3+][C@H](Cc1ccccc1F)C(=O)O	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	mol33064	NC(Cc1ccccc1F)C(=O)O
9.01	OCHEM	0	-1	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	N[C@H](Cc1ccccc1F)C(=O)[O-]	mol33064	NC(Cc1ccccc1F)C(=O)O
2.11999988555908	QSARToolbox	1	0	N[C@H](Cc1ccccc1F)C(O)=[OH+],[NH3+][C@H](Cc1ccccc1F)C(=O)O	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	mol33064	NC(Cc1ccccc1F)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccccc1F)C(=O)[O-],N[C@H](Cc1ccccc1F)C(=O)O	N[C@H](Cc1ccccc1F)C(=O)[O-]	mol33064	NC(Cc1ccccc1F)C(=O)O
2.1	OCHEM	1	0	N[C@H](Cc1cccc(F)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(F)c1)C(=O)O	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
8.98	OCHEM	0	-1	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	N[C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
2.09999990463257	QSARToolbox	1	0	N[C@H](Cc1cccc(F)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(F)c1)C(=O)O	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
8.97999954223633	QSARToolbox	0	-1	N[C@H](Cc1cccc(F)c1)C(=O)O,[NH3+][C@H](Cc1cccc(F)c1)C(=O)[O-]	N[C@H](Cc1cccc(F)c1)C(=O)[O-]	mol33065	NC(Cc1cccc(F)c1)C(=O)O
2.13	OCHEM	1	0	[NH3+][C@H](Cc1ccc(F)cc1)C(=O)O,N[C@H](Cc1ccc(F)cc1)C(O)=[OH+]	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
9.05	OCHEM	0	-1	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	N[C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
2.13000011444092	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(F)cc1)C(=O)O,N[C@H](Cc1ccc(F)cc1)C(O)=[OH+]	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
9.5	QSARToolbox	0	-1	N[C@H](Cc1ccc(F)cc1)C(=O)O,[NH3+][C@H](Cc1ccc(F)cc1)C(=O)[O-]	N[C@H](Cc1ccc(F)cc1)C(=O)[O-]	mol33066	NC(Cc1ccc(F)cc1)C(=O)O
2.23	OCHEM	1	0	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)O,N[C@@H](Cc1ccccc1Cl)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	mol33067	NC(Cc1ccccc1Cl)C(=O)O
8.94	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	N[C@@H](Cc1ccccc1Cl)C(=O)[O-]	mol33067	NC(Cc1ccccc1Cl)C(=O)O
2.23000001907349	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)O,N[C@@H](Cc1ccccc1Cl)C(O)=[OH+]	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	mol33067	NC(Cc1ccccc1Cl)C(=O)O
8.9399995803833	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1Cl)C(=O)[O-],N[C@@H](Cc1ccccc1Cl)C(=O)O	N[C@@H](Cc1ccccc1Cl)C(=O)[O-]	mol33067	NC(Cc1ccccc1Cl)C(=O)O
2.17	OCHEM	1	0	N[C@H](Cc1cccc(Cl)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)O	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
8.91	OCHEM	0	-1	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	N[C@H](Cc1cccc(Cl)c1)C(=O)[O-]	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
2.17000007629395	QSARToolbox	1	0	N[C@H](Cc1cccc(Cl)c1)C(O)=[OH+],[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)O	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
8.90999984741211	QSARToolbox	0	-1	[NH3+][C@H](Cc1cccc(Cl)c1)C(=O)[O-],N[C@H](Cc1cccc(Cl)c1)C(=O)O	N[C@H](Cc1cccc(Cl)c1)C(=O)[O-]	mol29351	NC(Cc1cccc(Cl)c1)C(=O)O
2.08	OCHEM	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
8.96	OCHEM	0	-1	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-]	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
2.07999992370605	QSARToolbox	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
2.79999995231628	QSARToolbox	1	0	N[C@H](Cc1ccc(Cl)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
8.96000003814697	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)[O-],N[C@H](Cc1ccc(Cl)cc1)C(=O)O	N[C@H](Cc1ccc(Cl)cc1)C(=O)[O-]	mol29352	NC(Cc1ccc(Cl)cc1)C(=O)O
10.1	OCHEM	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
10.1000003814697	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.24000000953674	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
10.4300003051758	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
8.9399995803833	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
9.22999954223633	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.10999989509583	QSARToolbox	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
8.97000026702881	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
9.98999977111816	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@H](Cc1ccc([O-])cc1)C(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.2	Settimo	1	0	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)O	mol2	NC(Cc1ccc(O)cc1)C(=O)O
2.115	OCHEM	1	0	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=[OH+]	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
6.5	OCHEM	0	-1	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
5.32000017166138	QSARToolbox	0	-1	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=[OH+]	[NH3+][C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	mol33068	NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
4.47	OCHEM	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.48999977111816	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.46999979019165	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.49	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.84	OCHEM	0	-1	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33069	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1
4.84000015258789	QSARToolbox	0	-1	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33069	COC(=O)C(CCCC(=O)O)(c1ccccc1)c1ccccc1
4.26	OCHEM	0	-1	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33070	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.26000022888184	QSARToolbox	0	-1	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33070	COC(=O)CCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.0	OCHEM	0	-1	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33071	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1
4.96999979019165	QSARToolbox	0	-1	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33071	COC(=O)C(CCCCC(=O)O)(c1ccccc1)c1ccccc1
4.4	OCHEM	0	-1	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33072	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.40000009536743	QSARToolbox	0	-1	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33072	COC(=O)CCCCC(C(=O)O)(c1ccccc1)c1ccccc1
5.08	OCHEM	0	-1	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33073	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1
5.07999992370606	QSARToolbox	0	-1	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33073	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1
5.80000019073486	QSARToolbox	0	-1	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CCCCCC(=O)[O-])(c1ccccc1)c1ccccc1	mol33073	COC(=O)C(CCCCCC(=O)O)(c1ccccc1)c1ccccc1
4.5	OCHEM	0	-1	COC(=O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1	COC(=O)CCCCCC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol33074	COC(=O)CCCCCC(C(=O)O)(c1ccccc1)c1ccccc1
4.35	OCHEM	0	-1	COC(=O)[C@H](CC(=O)O)c1ccccc1	COC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol22611	COC(=O)C(CC(=O)O)c1ccccc1
4.3600001335144	QSARToolbox	0	-1	COC(=O)[C@H](CC(=O)O)c1ccccc1	COC(=O)[C@H](CC(=O)[O-])c1ccccc1	mol22611	COC(=O)C(CC(=O)O)c1ccccc1
4.05	OCHEM	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccccc1	COC(=O)C[C@@H](C(=O)[O-])c1ccccc1	mol22608	COC(=O)CC(C(=O)O)c1ccccc1
4.5	QSARToolbox	0	-1	COC(=O)C[C@@H](C(=O)O)c1ccccc1	COC(=O)C[C@@H](C(=O)[O-])c1ccccc1	mol22608	COC(=O)CC(C(=O)O)c1ccccc1
4.46	OCHEM	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1
4.06	OCHEM	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.05000019073486	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.59999990463257	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.05	AttenGpKa training set	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.66	OCHEM	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.67000007629395	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.65999984741211	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.67	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.48	OCHEM	0	-1	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol33075	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
4.48000001907349	QSARToolbox	0	-1	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]	mol33075	COC(=O)CC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
3.11	OCHEM	0	-1	COc1cc([N+](=O)[O-])ccc1C(=O)O	COc1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol10581	COc1cc([N+](=O)[O-])ccc1C(=O)O
4.1	OCHEM	0	-1	O=C(O)C=Cc1ccc(O)cc1O	O=C([O-])C=Cc1ccc(O)cc1O,O=C(O)C=Cc1ccc(O)cc1[O-],O=C(O)C=Cc1ccc([O-])cc1O	mol33076	O=C(O)C=Cc1ccc(O)cc1O
4.09999990463257	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(O)cc1O	O=C([O-])C=Cc1ccc(O)cc1O,O=C(O)C=Cc1ccc(O)cc1[O-],O=C(O)C=Cc1ccc([O-])cc1O	mol33076	O=C(O)C=Cc1ccc(O)cc1O
3.69	OCHEM	0	-1	O=C(O)C=Cc1cc(O)ccc1O	O=C([O-])C=Cc1cc(O)ccc1O,O=C(O)C=Cc1cc(O)ccc1[O-],O=C(O)C=Cc1cc([O-])ccc1O	mol33077	O=C(O)C=Cc1cc(O)ccc1O
3.69000005722046	QSARToolbox	0	-1	O=C(O)C=Cc1cc(O)ccc1O	O=C([O-])C=Cc1cc(O)ccc1O,O=C(O)C=Cc1cc(O)ccc1[O-],O=C(O)C=Cc1cc([O-])ccc1O	mol33077	O=C(O)C=Cc1cc(O)ccc1O
3.16	OCHEM	0	-1	Cc1c(C#N)cccc1C(=O)O	Cc1c(C#N)cccc1C(=O)[O-]	mol10942	Cc1c(C#N)cccc1C(=O)O
3.16000008583069	QSARToolbox	0	-1	Cc1c(C#N)cccc1C(=O)O	Cc1c(C#N)cccc1C(=O)[O-]	mol10942	Cc1c(C#N)cccc1C(=O)O
3.31	OCHEM	0	-1	Cc1ccc(C#N)cc1C(=O)O	Cc1ccc(C#N)cc1C(=O)[O-]	mol10943	Cc1ccc(C#N)cc1C(=O)O
3.30999994277954	QSARToolbox	0	-1	Cc1ccc(C#N)cc1C(=O)O	Cc1ccc(C#N)cc1C(=O)[O-]	mol10943	Cc1ccc(C#N)cc1C(=O)O
3.14	OCHEM	0	-1	Cc1cc(C#N)ccc1C(=O)O	Cc1cc(C#N)ccc1C(=O)[O-]	mol10944	Cc1cc(C#N)ccc1C(=O)O
3.14000010490417	QSARToolbox	0	-1	Cc1cc(C#N)ccc1C(=O)O	Cc1cc(C#N)ccc1C(=O)[O-]	mol10944	Cc1cc(C#N)ccc1C(=O)O
4.28	OCHEM	0	-1	O=C(O)C=Cc1ccccc1F	O=C([O-])C=Cc1ccccc1F	mol33078	O=C(O)C=Cc1ccccc1F
4.28000020980835	QSARToolbox	0	-1	O=C(O)C=Cc1ccccc1F	O=C([O-])C=Cc1ccccc1F	mol33078	O=C(O)C=Cc1ccccc1F
3.62	OCHEM	0	-1	O=C(O)C=Cc1cc(Br)ccc1O	O=C([O-])C=Cc1cc(Br)ccc1O,O=C(O)C=Cc1cc(Br)ccc1[O-]	mol33079	O=C(O)C=Cc1cc(Br)ccc1O
3.61999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cc(Br)ccc1O	O=C([O-])C=Cc1cc(Br)ccc1O,O=C(O)C=Cc1cc(Br)ccc1[O-]	mol33079	O=C(O)C=Cc1cc(Br)ccc1O
3.54	OCHEM	0	-1	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C=Cc1cc([N+](=O)[O-])ccc1O	mol33080	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O
3.53999996185303	QSARToolbox	0	-1	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])C=Cc1cc([N+](=O)[O-])ccc1O	mol33080	O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O
4.32	OCHEM	0	-1	C=CCc1cccc(C(=O)O)c1	C=CCc1cccc(C(=O)[O-])c1	mol11191	C=CCc1cccc(C(=O)O)c1
4.32000017166138	QSARToolbox	0	-1	C=CCc1cccc(C(=O)O)c1	C=CCc1cccc(C(=O)[O-])c1	mol11191	C=CCc1cccc(C(=O)O)c1
4.37	OCHEM	0	-1	COc1cccc(C=CC(=O)O)c1OC	COc1cccc(C=CC(=O)[O-])c1OC	mol33081	COc1cccc(C=CC(=O)O)c1OC
4.36999988555908	QSARToolbox	0	-1	COc1cccc(C=CC(=O)O)c1OC	COc1cccc(C=CC(=O)[O-])c1OC	mol33081	COc1cccc(C=CC(=O)O)c1OC
4.8	OCHEM	0	-1	COc1ccc(C=CC(=O)O)c(OC)c1	COc1ccc(C=CC(=O)[O-])c(OC)c1	mol33082	COc1ccc(C=CC(=O)O)c(OC)c1
4.80000019073486	QSARToolbox	0	-1	COc1ccc(C=CC(=O)O)c(OC)c1	COc1ccc(C=CC(=O)[O-])c(OC)c1	mol33082	COc1ccc(C=CC(=O)O)c(OC)c1
4.36	OCHEM	0	-1	COc1cc(C=CC(=O)O)cc(OC)c1	COc1cc(C=CC(=O)[O-])cc(OC)c1	mol33083	COc1cc(C=CC(=O)O)cc(OC)c1
4.3600001335144	QSARToolbox	0	-1	COc1cc(C=CC(=O)O)cc(OC)c1	COc1cc(C=CC(=O)[O-])cc(OC)c1	mol33083	COc1cc(C=CC(=O)O)cc(OC)c1
3.64	OCHEM	0	-1	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1	Cc1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1	mol33084	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
3.64000010490417	QSARToolbox	0	-1	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1	Cc1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1	mol33084	Cc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1
-1.3	OCHEM	0	-1	""	O=[N+]([O-])[O-]	mol21873	O=[N+]([O-])O
-1.5	QSARToolbox	0	-1	""	O=[N+]([O-])[O-]	mol21873	O=[N+]([O-])O
-1.46	AttenGpKa training set	0	-1	""	O=[N+]([O-])[O-]	mol21873	O=[N+]([O-])O
12.56	OCHEM	0	-1	CN(C)C[C@H](O)C(F)(F)F	CN(C)C[C@H]([O-])C(F)(F)F	mol9507	CN(C)CC(O)C(F)(F)F
12.8	OCHEM	0	-1	CC[C@H](C)OO	CC[C@H](C)O[O-]	mol33086	CCC(C)OO
5.1	OCHEM	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl	[O-]C(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl	mol9257	OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl
8.66	OCHEM	0	-1	CCOP(=O)(OCC)c1cccc(O)c1	CCOP(=O)(OCC)c1cccc([O-])c1	mol30725	CCOP(=O)(OCC)c1cccc(O)c1
8.65999984741211	QSARToolbox	0	-1	CCOP(=O)(OCC)c1cccc(O)c1	CCOP(=O)(OCC)c1cccc([O-])c1	mol30725	CCOP(=O)(OCC)c1cccc(O)c1
8.28	OCHEM	0	-1	CCOP(=O)(OCC)c1ccc(O)cc1	CCOP(=O)(OCC)c1ccc([O-])cc1	mol30726	CCOP(=O)(OCC)c1ccc(O)cc1
8.27999973297119	QSARToolbox	0	-1	CCOP(=O)(OCC)c1ccc(O)cc1	CCOP(=O)(OCC)c1ccc([O-])cc1	mol30726	CCOP(=O)(OCC)c1ccc(O)cc1
-0.7	OCHEM	0	-1	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1c([O-])c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl	mol9842	O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
-0.2	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol9843	O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
-0.05	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1[O-]	mol9844	O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O
8.28	OCHEM	0	-1	Cc1cc(O)c(Cl)c(C)c1Cl	Cc1cc([O-])c(Cl)c(C)c1Cl	mol10594	Cc1cc(O)c(Cl)c(C)c1Cl
8.27999973297119	QSARToolbox	0	-1	Cc1cc(O)c(Cl)c(C)c1Cl	Cc1cc([O-])c(Cl)c(C)c1Cl	mol10594	Cc1cc(O)c(Cl)c(C)c1Cl
8.37	OCHEM	0	-1	Cc1cc(Cl)c(C)c(Cl)c1O	Cc1cc(Cl)c(C)c(Cl)c1[O-]	mol10595	Cc1cc(Cl)c(C)c(Cl)c1O
8.36999988555908	QSARToolbox	0	-1	Cc1cc(Cl)c(C)c(Cl)c1O	Cc1cc(Cl)c(C)c(Cl)c1[O-]	mol10595	Cc1cc(Cl)c(C)c(Cl)c1O
8.45	OCHEM	0	-1	Cc1c(Cl)cc(Cl)c(O)c1C	Cc1c(Cl)cc(Cl)c([O-])c1C	mol10596	Cc1c(Cl)cc(Cl)c(O)c1C
8.44999980926514	QSARToolbox	0	-1	Cc1c(Cl)cc(Cl)c(O)c1C	Cc1c(Cl)cc(Cl)c([O-])c1C	mol10596	Cc1c(Cl)cc(Cl)c(O)c1C
7.59	OCHEM	0	-1	Cc1cc(Cl)c(O)c(Cl)c1C	Cc1cc(Cl)c([O-])c(Cl)c1C	mol10597	Cc1cc(Cl)c(O)c(Cl)c1C
7.59000015258789	QSARToolbox	0	-1	Cc1cc(Cl)c(O)c(Cl)c1C	Cc1cc(Cl)c([O-])c(Cl)c1C	mol10597	Cc1cc(Cl)c(O)c(Cl)c1C
8.89	OCHEM	0	-1	Cc1cc(O)c(Cl)cc1C	Cc1cc([O-])c(Cl)cc1C	mol10627	Cc1cc(O)c(Cl)cc1C
8.89000034332275	QSARToolbox	0	-1	Cc1cc(O)c(Cl)cc1C	Cc1cc([O-])c(Cl)cc1C	mol10627	Cc1cc(O)c(Cl)cc1C
8.85	AttenGpKa training set	0	-1	Cc1cc(O)c(Cl)cc1C	Cc1cc([O-])c(Cl)cc1C	mol10627	Cc1cc(O)c(Cl)cc1C
9.91	OCHEM	0	-1	Cc1c(O)ccc(Cl)c1C	Cc1c([O-])ccc(Cl)c1C	mol10628	Cc1c(O)ccc(Cl)c1C
9.90999984741211	QSARToolbox	0	-1	Cc1c(O)ccc(Cl)c1C	Cc1c([O-])ccc(Cl)c1C	mol10628	Cc1c(O)ccc(Cl)c1C
9.89	OCHEM	0	-1	Cc1cc(Cl)c(C)cc1O	Cc1cc(Cl)c(C)cc1[O-]	mol10629	Cc1cc(Cl)c(C)cc1O
9.89000034332275	QSARToolbox	0	-1	Cc1cc(Cl)c(C)cc1O	Cc1cc(Cl)c(C)cc1[O-]	mol10629	Cc1cc(Cl)c(C)cc1O
9.809999	OCHEM	0	-1	CC=Cc1ccc(O)cc1	CC=Cc1ccc([O-])cc1	mol10861	CC=Cc1ccc(O)cc1
9.80000019073486	QSARToolbox	0	-1	CC=Cc1ccc(O)cc1	CC=Cc1ccc([O-])cc1	mol10861	CC=Cc1ccc(O)cc1
9.81999969482422	QSARToolbox	0	-1	CC=Cc1ccc(O)cc1	CC=Cc1ccc([O-])cc1	mol10861	CC=Cc1ccc(O)cc1
10.2	OCHEM	0	-1	CC=Cc1cccc(OC)c1O	CC=Cc1cccc(OC)c1[O-]	mol33087	CC=Cc1cccc(OC)c1O
10.74	OCHEM	0	-1	Cc1cc(C(C)(C)C)c(C)cc1O	Cc1cc(C(C)(C)C)c(C)cc1[O-]	mol33088	Cc1cc(C(C)(C)C)c(C)cc1O
10.8	OCHEM	-1	-2	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1C(=O)[O-],CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1C(=O)O	CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1C(=O)[O-]	mol33089	CC(C)(C)c1cc(O)cc(C(C)(C)C)c1C(=O)O
9.48	OCHEM	-1	-2	O=S(=O)(O)c1cccc2cc([O-])ccc12,O=S(=O)([O-])c1cccc2cc(O)ccc12	O=S(=O)([O-])c1cccc2cc([O-])ccc12	mol33090	O=S(=O)(O)c1cccc2cc(O)ccc12
9.1899995803833	QSARToolbox	-1	-2	O=S(=O)(O)c1cccc2cc([O-])ccc12,O=S(=O)([O-])c1cccc2cc(O)ccc12	O=S(=O)([O-])c1cccc2cc([O-])ccc12	mol33090	O=S(=O)(O)c1cccc2cc(O)ccc12
8.2	OCHEM	-1	-2	O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1ccccc1N=Nc1ccc([O-])cc1	O=C([O-])c1ccccc1N=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
-1.26	OCHEM	2	1	OC(=[OH+])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc(O)cc1,OC(=[OH+])c1ccccc1[NH+]=Nc1ccc(O)cc1	OC(=[OH+])c1ccccc1N=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
3.66000008583069	QSARToolbox	1	0	OC(=[OH+])c1ccccc1N=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)cc1	O=C(O)c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
8.19999980926514	QSARToolbox	-1	-2	O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1ccccc1N=Nc1ccc([O-])cc1	O=C([O-])c1ccccc1N=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
5.30999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc([O-])cc1	O=C([O-])c1ccccc1N=Nc1ccc(O)cc1,O=C([O-])c1ccccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1ccccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1ccccc1N=Nc1ccc([O-])cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
-1.25999999046326	QSARToolbox	2	1	OC(=[OH+])c1ccccc1N=[NH+]c1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc(O)cc1,OC(=[OH+])c1ccccc1[NH+]=Nc1ccc(O)cc1	OC(=[OH+])c1ccccc1N=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1ccccc1[NH+]=[NH+]c1ccc([O-])cc1,O=C(O)c1ccccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=[NH+]c1ccc(O)cc1	mol33091	O=C(O)c1ccccc1N=Nc1ccc(O)cc1
7.9	OCHEM	-1	-2	O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	O=C([O-])c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
-1.64	OCHEM	2	1	OC(=[OH+])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,OC(=[OH+])c1ccc([NH+]=Nc2ccc(O)cc2)cc1	OC(=[OH+])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=Nc2ccc(O)cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
-1.63999998569489	QSARToolbox	2	1	OC(=[OH+])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,OC(=[OH+])c1ccc([NH+]=Nc2ccc(O)cc2)cc1	OC(=[OH+])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=Nc2ccc(O)cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
7.90000009536743	QSARToolbox	-1	-2	O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	O=C([O-])c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
4.55000019073486	QSARToolbox	0	-1	O=C(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=C(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1	O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	mol33092	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1
2.23	OCHEM	0	-1	O=C1C=C(O)[C@@H](Br)O1	O=C1C=C([O-])[C@@H](Br)O1	mol33093	O=C1C=C(O)C(Br)O1
2.23000001907349	QSARToolbox	0	-1	O=C1C=C(O)[C@@H](Br)O1	O=C1C=C([O-])[C@@H](Br)O1	mol33093	O=C1C=C(O)C(Br)O1
2.31	OCHEM	0	-1	O=C1C=C(O)[C@H](I)O1	O=C1C=C([O-])[C@H](I)O1	mol33094	O=C1C=C(O)C(I)O1
2.30999994277954	QSARToolbox	0	-1	O=C1C=C(O)[C@H](I)O1	O=C1C=C([O-])[C@H](I)O1	mol33094	O=C1C=C(O)C(I)O1
1.68	OCHEM	0	-1	O=C1C=C(O)[C@@H]([N+](=O)[O-])O1	O=c1cc(O)[c-]([N+](=O)[O-])o1,O=C1C=C([O-])[C@@H]([N+](=O)[O-])O1	mol33095	O=C1C=C(O)C([N+](=O)[O-])O1
1.67999994754791	QSARToolbox	0	-1	O=C1C=C(O)[C@@H]([N+](=O)[O-])O1	O=c1cc(O)[c-]([N+](=O)[O-])o1,O=C1C=C([O-])[C@@H]([N+](=O)[O-])O1	mol33095	O=C1C=C(O)C([N+](=O)[O-])O1
-0.8	OCHEM	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
-2.7	OCHEM	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
-3.0	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
-0.5	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]	O=C1C(O)=C([N+](=O)[O-])C(=O)C([O-])=C1[N+](=O)[O-]	mol9611	O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
2.13	OCHEM	0	-1	O=C1C=C(O)[C@@H](Cl)O1	O=C1C=C([O-])[C@@H](Cl)O1	mol33096	O=C1C=C(O)C(Cl)O1
2.13000011444092	QSARToolbox	0	-1	O=C1C=C(O)[C@@H](Cl)O1	O=C1C=C([O-])[C@@H](Cl)O1	mol33096	O=C1C=C(O)C(Cl)O1
10.6	OCHEM	-1	-2	O=CC[C@@H]([S-])CS,O=CC[C@@H](S)C[S-],O=C[CH-][C@@H](S)CS,[OH+]=CC[C@@H]([S-])C[S-]	O=C[CH-][C@@H]([S-])CS,O=CC[C@@H]([S-])C[S-],O=C[CH-][C@@H](S)C[S-]	mol33097	O=CCC(S)CS
8.7	OCHEM	0	-1	O=CC[C@@H](S)CS,[OH+]=CC[C@@H]([S-])CS,[OH+]=CC[C@@H](S)C[S-]	O=CC[C@@H]([S-])CS,O=CC[C@@H](S)C[S-],O=C[CH-][C@@H](S)CS,[OH+]=CC[C@@H]([S-])C[S-]	mol33097	O=CCC(S)CS
9.35	OCHEM	0	-1	C[C@H]([S-])C=[OH+],C[C@H](S)C=O	C[C@H]([S-])C=O,C[C-](S)C=O	mol33098	CC(S)C=O
0.7	OCHEM	0	-1	O=S(=O)(O)OO	O=S(=O)(O)O[O-],O=S(=O)([O-])OO	mol31348	O=S(=O)(O)OO
9.4	AttenGpKa training set	-1	-2	O=S(=O)(O)O[O-],O=S(=O)([O-])OO	O=S(=O)([O-])O[O-]	mol31348	O=S(=O)(O)OO
1.9	OCHEM	0	-1	O=S(=O)(O)O	O=S(=O)([O-])O	mol21884	O=S(=O)(O)O
2.0	QSARToolbox	0	-1	O=S(=O)(O)O	O=S(=O)([O-])O	mol21884	O=S(=O)(O)O
-0.33	OCHEM	1	0	C[C@H]([NH3+])S(=O)(=O)O	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	mol33099	CC(N)S(=O)(=O)O
-0.330000013113022	QSARToolbox	1	0	C[C@H]([NH3+])S(=O)(=O)O	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	mol33099	CC(N)S(=O)(=O)O
9.61400032043457	QSARToolbox	0	-1	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	C[C@H](N)S(=O)(=O)[O-]	mol33099	CC(N)S(=O)(=O)O
8.82359981536865	QSARToolbox	0	-1	C[C@H]([NH3+])S(=O)(=O)[O-],C[C@H](N)S(=O)(=O)O	C[C@H](N)S(=O)(=O)[O-]	mol33099	CC(N)S(=O)(=O)O
1.0	OCHEM	0	-1	[NH3+]S(=O)(=O)[O-],NS(=O)(=O)O	[NH-]S(=O)(=O)O,NS(=O)(=O)[O-]	mol24383	NS(=O)(=O)O
1.1	AttenGpKa training set	0	-1	[NH3+]S(=O)(=O)[O-],NS(=O)(=O)O	[NH-]S(=O)(=O)O,NS(=O)(=O)[O-]	mol24383	NS(=O)(=O)O
1.01	OCHEM	0	-1	O=[P@H](O)C(F)(F)F	O=[P@H]([O-])C(F)(F)F	mol33100	O=[PH](O)C(F)(F)F
1.10000002384186	QSARToolbox	0	-1	O=[P@H](O)C(F)(F)F	O=[P@H]([O-])C(F)(F)F	mol33100	O=[PH](O)C(F)(F)F
1.0	OCHEM	0	-1	O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[C@@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@@H]1O	mol33101	O=P(O)(O)OC1OC(CO)C(O)C(O)C1O
6.2	OCHEM	-1	-2	O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[C@@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@@H]1O	O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@@H]1[O-],O=P(O)(O)O[C@@H]1O[C@H](C[O-])[C@H](O)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](C[O-])[C@H]([O-])[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H]([O-])[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[C@@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[C@@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)O[C@@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	mol33101	O=P(O)(O)OC1OC(CO)C(O)C(O)C1O
2.49	OCHEM	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
8.18	OCHEM	-1	-2	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	CC[CH-]P(=O)([O-])O,CCCP(=O)([O-])[O-]	mol28889	CCCP(=O)(O)O
2.49000000953674	QSARToolbox	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
2.45000004768372	QSARToolbox	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
8.18000030517578	QSARToolbox	-1	-2	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	CC[CH-]P(=O)([O-])O,CCCP(=O)([O-])[O-]	mol28889	CCCP(=O)(O)O
2.45	AttenGpKa training set	0	-1	CCCP(=O)(O)O	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	mol28889	CCCP(=O)(O)O
8.06	AttenGpKa training set	-1	-2	CCCP(=O)([O-])O,CC[CH-]P(=O)(O)O	CC[CH-]P(=O)([O-])O,CCCP(=O)([O-])[O-]	mol28889	CCCP(=O)(O)O
2.59	OCHEM	0	-1	CCCCP(=O)(O)O	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	mol28891	CCCCP(=O)(O)O
8.19	OCHEM	-1	-2	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	CCC[CH-]P(=O)([O-])O,CCCCP(=O)([O-])[O-]	mol28891	CCCCP(=O)(O)O
2.58999991416931	QSARToolbox	0	-1	CCCCP(=O)(O)O	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	mol28891	CCCCP(=O)(O)O
8.1899995803833	QSARToolbox	-1	-2	CCCCP(=O)([O-])O,CCC[CH-]P(=O)(O)O	CCC[CH-]P(=O)([O-])O,CCCCP(=O)([O-])[O-]	mol28891	CCCCP(=O)(O)O
2.74	OCHEM	0	-1	CC[C@H](C)P(=O)(O)O	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	mol28894	CCC(C)P(=O)(O)O
8.48	OCHEM	-1	-2	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	CC[C-](C)P(=O)([O-])O,CC[C@H](C)P(=O)([O-])[O-]	mol28894	CCC(C)P(=O)(O)O
2.74000000953674	QSARToolbox	0	-1	CC[C@H](C)P(=O)(O)O	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	mol28894	CCC(C)P(=O)(O)O
8.47999954223633	QSARToolbox	-1	-2	CC[C-](C)P(=O)(O)O,CC[C@H](C)P(=O)([O-])O	CC[C-](C)P(=O)([O-])O,CC[C@H](C)P(=O)([O-])[O-]	mol28894	CCC(C)P(=O)(O)O
2.7	OCHEM	0	-1	CC(C)CP(=O)(O)O	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	mol28896	CC(C)CP(=O)(O)O
8.43	OCHEM	-1	-2	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	CC(C)CP(=O)([O-])[O-],CC(C)[CH-]P(=O)([O-])O	mol28896	CC(C)CP(=O)(O)O
8.43000030517578	QSARToolbox	-1	-2	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	CC(C)CP(=O)([O-])[O-],CC(C)[CH-]P(=O)([O-])O	mol28896	CC(C)CP(=O)(O)O
2.70000004768372	QSARToolbox	0	-1	CC(C)CP(=O)(O)O	CC(C)CP(=O)([O-])O,CC(C)[CH-]P(=O)(O)O	mol28896	CC(C)CP(=O)(O)O
2.79	OCHEM	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
8.88	OCHEM	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
2.78999996185303	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
1.78999996185303	QSARToolbox	0	-1	CC(C)(C)P(=O)(O)O	CC(C)(C)P(=O)([O-])O	mol28893	CC(C)(C)P(=O)(O)O
8.88000011444092	QSARToolbox	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
8.35999965667725	QSARToolbox	-1	-2	CC(C)(C)P(=O)([O-])O	CC(C)(C)P(=O)([O-])[O-]	mol28893	CC(C)(C)P(=O)(O)O
2.84	OCHEM	0	-1	CC(C)(C)CP(=O)(O)O	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	mol28902	CC(C)(C)CP(=O)(O)O
8.65	OCHEM	-1	-2	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	CC(C)(C)[CH-]P(=O)([O-])O,CC(C)(C)CP(=O)([O-])[O-]	mol28902	CC(C)(C)CP(=O)(O)O
2.83999991416931	QSARToolbox	0	-1	CC(C)(C)CP(=O)(O)O	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	mol28902	CC(C)(C)CP(=O)(O)O
8.64999961853027	QSARToolbox	-1	-2	CC(C)(C)CP(=O)([O-])O,CC(C)(C)[CH-]P(=O)(O)O	CC(C)(C)[CH-]P(=O)([O-])O,CC(C)(C)CP(=O)([O-])[O-]	mol28902	CC(C)(C)CP(=O)(O)O
2.88	OCHEM	0	-1	CCC(C)(C)P(=O)(O)O	CCC(C)(C)P(=O)([O-])O	mol28900	CCC(C)(C)P(=O)(O)O
8.96	OCHEM	-1	-2	CCC(C)(C)P(=O)([O-])O	CCC(C)(C)P(=O)([O-])[O-]	mol28900	CCC(C)(C)P(=O)(O)O
8.96000003814697	QSARToolbox	-1	-2	CCC(C)(C)P(=O)([O-])O	CCC(C)(C)P(=O)([O-])[O-]	mol28900	CCC(C)(C)P(=O)(O)O
2.88000011444092	QSARToolbox	0	-1	CCC(C)(C)P(=O)(O)O	CCC(C)(C)P(=O)([O-])O	mol28900	CCC(C)(C)P(=O)(O)O
1.14	OCHEM	0	-1	O=P(O)(O)CBr	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	mol28920	O=P(O)(O)CBr
6.52	OCHEM	-1	-2	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	O=P([O-])(O)[CH-]Br,O=P([O-])([O-])CBr	mol28920	O=P(O)(O)CBr
1.13999998569489	QSARToolbox	0	-1	O=P(O)(O)CBr	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	mol28920	O=P(O)(O)CBr
6.51999998092651	QSARToolbox	-1	-2	O=P([O-])(O)CBr,O=P(O)(O)[CH-]Br	O=P([O-])(O)[CH-]Br,O=P([O-])([O-])CBr	mol28920	O=P(O)(O)CBr
1.3	OCHEM	0	-1	O=P(O)(O)CI	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	mol28988	O=P(O)(O)CI
6.72	OCHEM	-1	-2	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	O=P([O-])([O-])CI,O=P([O-])(O)[CH-]I	mol28988	O=P(O)(O)CI
1.29999995231628	QSARToolbox	0	-1	O=P(O)(O)CI	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	mol28988	O=P(O)(O)CI
6.71999979019165	QSARToolbox	-1	-2	O=P([O-])(O)CI,O=P(O)(O)[CH-]I	O=P([O-])([O-])CI,O=P([O-])(O)[CH-]I	mol28988	O=P(O)(O)CI
1.91	OCHEM	0	-1	O=P(O)(O)CO	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	mol28887	O=P(O)(O)CO
7.15	OCHEM	-1	-2	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	O=P([O-])(O)[CH-]O,O=P([O-])(O)C[O-],O=P(O)(O)[CH-][O-],O=P([O-])([O-])CO	mol28887	O=P(O)(O)CO
1.9099999666214	QSARToolbox	0	-1	O=P(O)(O)CO	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	mol28887	O=P(O)(O)CO
7.15000009536743	QSARToolbox	-1	-2	O=P([O-])(O)CO,O=P(O)(O)C[O-],O=P(O)(O)[CH-]O	O=P([O-])(O)[CH-]O,O=P([O-])(O)C[O-],O=P(O)(O)[CH-][O-],O=P([O-])([O-])CO	mol28887	O=P(O)(O)CO
2.6	OCHEM	1	0	[NH3+]CCCCCP(=O)(O)O	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
7.6	OCHEM	0	-1	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
11.0	OCHEM	-1	-2	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	NCCCCCP(=O)([O-])[O-]	mol24391	NCCCCCP(=O)(O)O
2.59999990463257	QSARToolbox	1	0	[NH3+]CCCCCP(=O)(O)O	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
7.59999990463257	QSARToolbox	0	-1	NCCCCCP(=O)(O)O,[NH3+]CCCCCP(=O)([O-])O	[NH3+]CCCCCP(=O)([O-])[O-],NCCCCCP(=O)([O-])O	mol24391	NCCCCCP(=O)(O)O
4.25	OCHEM	0	-1	O=P(O)(O)CCCNc1ccccc1,O=P([O-])(O)CCC[NH2+]c1ccccc1	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.15	OCHEM	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.17000007629395	QSARToolbox	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.09999990463257	QSARToolbox	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P(O)(O)CCCNc1ccccc1,O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.1	AttenGpKa training set	1	0	O=P(O)(O)CCC[NH2+]c1ccccc1	O=P(O)(O)CCCNc1ccccc1,O=P([O-])(O)CCC[NH2+]c1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
7.17	AttenGpKa training set	-1	-2	O=P([O-])([O-])CCC[NH2+]c1ccccc1,O=P([O-])(O)CCCNc1ccccc1	O=P([O-])([O-])CCCNc1ccccc1	mol5444	O=P(O)(O)CCCNc1ccccc1
2.1	OCHEM	0	-1	Cc1ccccc1P(=O)(O)O	Cc1ccccc1P(=O)([O-])O	mol28916	Cc1ccccc1P(=O)(O)O
7.68	OCHEM	-1	-2	Cc1ccccc1P(=O)([O-])O	Cc1ccccc1P(=O)([O-])[O-]	mol28916	Cc1ccccc1P(=O)(O)O
2.09999990463257	QSARToolbox	0	-1	Cc1ccccc1P(=O)(O)O	Cc1ccccc1P(=O)([O-])O	mol28916	Cc1ccccc1P(=O)(O)O
7.67999982833862	QSARToolbox	-1	-2	Cc1ccccc1P(=O)([O-])O	Cc1ccccc1P(=O)([O-])[O-]	mol28916	Cc1ccccc1P(=O)(O)O
2.09	AttenGpKa training set	0	-1	Cc1ccccc1P(=O)(O)O	Cc1ccccc1P(=O)([O-])O	mol28916	Cc1ccccc1P(=O)(O)O
7.8	AttenGpKa training set	-1	-2	Cc1ccccc1P(=O)([O-])O	Cc1ccccc1P(=O)([O-])[O-]	mol28916	Cc1ccccc1P(=O)(O)O
1.88	OCHEM	0	-1	Cc1cccc(P(=O)(O)O)c1	Cc1cccc(P(=O)([O-])O)c1	mol28915	Cc1cccc(P(=O)(O)O)c1
7.44	OCHEM	-1	-2	Cc1cccc(P(=O)([O-])O)c1	Cc1cccc(P(=O)([O-])[O-])c1	mol28915	Cc1cccc(P(=O)(O)O)c1
1.87999999523163	QSARToolbox	0	-1	Cc1cccc(P(=O)(O)O)c1	Cc1cccc(P(=O)([O-])O)c1	mol28915	Cc1cccc(P(=O)(O)O)c1
7.44000005722046	QSARToolbox	-1	-2	Cc1cccc(P(=O)([O-])O)c1	Cc1cccc(P(=O)([O-])[O-])c1	mol28915	Cc1cccc(P(=O)(O)O)c1
1.915	AttenGpKa training set	0	-1	Cc1cccc(P(=O)(O)O)c1	Cc1cccc(P(=O)([O-])O)c1	mol28915	Cc1cccc(P(=O)(O)O)c1
7.22	AttenGpKa training set	-1	-2	Cc1cccc(P(=O)([O-])O)c1	Cc1cccc(P(=O)([O-])[O-])c1	mol28915	Cc1cccc(P(=O)(O)O)c1
8.13	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1-c1ccccc1	O=P([O-])([O-])c1ccccc1-c1ccccc1	mol28999	O=P(O)(O)c1ccccc1-c1ccccc1
8.13000011444092	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1-c1ccccc1	O=P([O-])([O-])c1ccccc1-c1ccccc1	mol28999	O=P(O)(O)c1ccccc1-c1ccccc1
1.81	OCHEM	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.33	OCHEM	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.8400000333786	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.98000001907349	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.23999977111816	QSARToolbox	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.32999992370606	QSARToolbox	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.94	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)cc1	Cc1ccc(P(=O)([O-])O)cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
7.416666667	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)cc1	Cc1ccc(P(=O)([O-])[O-])cc1	mol28914	Cc1ccc(P(=O)(O)O)cc1
1.64	OCHEM	0	-1	O=P(O)(O)c1ccccc1F	O=P([O-])(O)c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
6.8	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1F	O=P([O-])([O-])c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
1.63999998569489	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1F	O=P([O-])(O)c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
6.80000019073486	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1F	O=P([O-])([O-])c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
1.565	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1F	O=P([O-])(O)c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
6.995	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1F	O=P([O-])([O-])c1ccccc1F	mol28923	O=P(O)(O)c1ccccc1F
1.63	OCHEM	0	-1	O=P(O)(O)c1ccccc1Cl	O=P([O-])(O)c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
6.98	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1Cl	O=P([O-])([O-])c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
6.98000001907349	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1Cl	O=P([O-])([O-])c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
1.62999999523163	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1Cl	O=P([O-])(O)c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
1.595	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1Cl	O=P([O-])(O)c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
7.185	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1Cl	O=P([O-])([O-])c1ccccc1Cl	mol28954	O=P(O)(O)c1ccccc1Cl
1.55	OCHEM	0	-1	O=P(O)(O)c1cccc(Cl)c1	O=P([O-])(O)c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
6.65	OCHEM	-1	-2	O=P([O-])(O)c1cccc(Cl)c1	O=P([O-])([O-])c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
1.54999995231628	QSARToolbox	0	-1	O=P(O)(O)c1cccc(Cl)c1	O=P([O-])(O)c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
6.65000009536743	QSARToolbox	-1	-2	O=P([O-])(O)c1cccc(Cl)c1	O=P([O-])([O-])c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
6.875	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc(Cl)c1	O=P([O-])([O-])c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
1.54	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(Cl)c1	O=P([O-])(O)c1cccc(Cl)c1	mol28955	O=P(O)(O)c1cccc(Cl)c1
1.665	OCHEM	0	-1	O=P(O)(O)c1ccc(Cl)cc1	O=P([O-])(O)c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
6.75	OCHEM	-1	-2	O=P([O-])(O)c1ccc(Cl)cc1	O=P([O-])([O-])c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
1.6599999666214	QSARToolbox	0	-1	O=P(O)(O)c1ccc(Cl)cc1	O=P([O-])(O)c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
1.62	AttenGpKa training set	0	-1	O=P(O)(O)c1ccc(Cl)cc1	O=P([O-])(O)c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
6.99	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(Cl)cc1	O=P([O-])([O-])c1ccc(Cl)cc1	mol28956	O=P(O)(O)c1ccc(Cl)cc1
6.63	OCHEM	-1	-2	O=P([O-])(O)c1cc(Cl)ccc1Cl	O=P([O-])([O-])c1cc(Cl)ccc1Cl	mol28993	O=P(O)(O)c1cc(Cl)ccc1Cl
6.63000011444092	QSARToolbox	-1	-2	O=P([O-])(O)c1cc(Cl)ccc1Cl	O=P([O-])([O-])c1cc(Cl)ccc1Cl	mol28993	O=P(O)(O)c1cc(Cl)ccc1Cl
1.64	OCHEM	0	-1	O=P(O)(O)c1ccccc1Br	O=P([O-])(O)c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
7.0	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1Br	O=P([O-])([O-])c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
1.63999998569489	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1Br	O=P([O-])(O)c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
7.185	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1Br	O=P([O-])([O-])c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
1.585	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1Br	O=P([O-])(O)c1ccccc1Br	mol29002	O=P(O)(O)c1ccccc1Br
1.45	OCHEM	0	-1	O=P(O)(O)c1cccc(Br)c1	O=P([O-])(O)c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
6.69	OCHEM	-1	-2	O=P([O-])(O)c1cccc(Br)c1	O=P([O-])([O-])c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
1.53999996185303	QSARToolbox	0	-1	O=P(O)(O)c1cccc(Br)c1	O=P([O-])(O)c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
1.54	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(Br)c1	O=P([O-])(O)c1cccc(Br)c1	mol29004	O=P(O)(O)c1cccc(Br)c1
1.875	OCHEM	0	-1	O=P(O)(O)c1ccc(Br)cc1	O=P([O-])(O)c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
6.7	OCHEM	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
6.82999992370606	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
2.15000009536743	QSARToolbox	0	-1	O=P(O)(O)c1ccc(Br)cc1	O=P([O-])(O)c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
6.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
7.005	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(Br)cc1	O=P([O-])([O-])c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
1.59	AttenGpKa training set	0	-1	O=P(O)(O)c1ccc(Br)cc1	O=P([O-])(O)c1ccc(Br)cc1	mol29003	O=P(O)(O)c1ccc(Br)cc1
1.74	OCHEM	0	-1	O=P(O)(O)c1ccccc1I	O=P([O-])(O)c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
7.06	OCHEM	-1	-2	O=P([O-])(O)c1ccccc1I	O=P([O-])([O-])c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
1.74000000953674	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1I	O=P([O-])(O)c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
7.05999994277954	QSARToolbox	-1	-2	O=P([O-])(O)c1ccccc1I	O=P([O-])([O-])c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
1.65	AttenGpKa training set	0	-1	O=P(O)(O)c1ccccc1I	O=P([O-])(O)c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
7.26	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccccc1I	O=P([O-])([O-])c1ccccc1I	mol29043	O=P(O)(O)c1ccccc1I
1.78	OCHEM	0	-1	O=P(O)(O)c1cccc(O)c1	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
7.03	OCHEM	-1	-2	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
10.2	OCHEM	-2	-3	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	O=P([O-])([O-])c1cccc([O-])c1	mol28921	O=P(O)(O)c1cccc(O)c1
10.1999998092651	QSARToolbox	-2	-3	O=P([O-])(O)c1cccc([O-])c1,O=P([O-])([O-])c1cccc(O)c1	O=P([O-])([O-])c1cccc([O-])c1	mol28921	O=P(O)(O)c1cccc(O)c1
1.77999997138977	QSARToolbox	0	-1	O=P(O)(O)c1cccc(O)c1	O=P(O)(O)c1cccc([O-])c1,O=P([O-])(O)c1cccc(O)c1	mol28921	O=P(O)(O)c1cccc(O)c1
1.99	OCHEM	0	-1	O=P(O)(O)c1ccc(O)cc1	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
7.25	OCHEM	-1	-2	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
9.9	OCHEM	-2	-3	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	O=P([O-])([O-])c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
9.89999961853027	QSARToolbox	-2	-3	O=P([O-])([O-])c1ccc(O)cc1,O=P([O-])(O)c1ccc([O-])cc1	O=P([O-])([O-])c1ccc([O-])cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
1.99000000953674	QSARToolbox	0	-1	O=P(O)(O)c1ccc(O)cc1	O=P(O)(O)c1ccc([O-])cc1,O=P([O-])(O)c1ccc(O)cc1	mol30591	O=P(O)(O)c1ccc(O)cc1
2.16	OCHEM	0	-1	COc1ccccc1P(=O)(O)O	COc1ccccc1P(=O)([O-])O	mol28947	COc1ccccc1P(=O)(O)O
7.77	OCHEM	-1	-2	COc1ccccc1P(=O)([O-])O	COc1ccccc1P(=O)([O-])[O-]	mol28947	COc1ccccc1P(=O)(O)O
7.76999998092651	QSARToolbox	-1	-2	COc1ccccc1P(=O)([O-])O	COc1ccccc1P(=O)([O-])[O-]	mol28947	COc1ccccc1P(=O)(O)O
2.16000008583069	QSARToolbox	0	-1	COc1ccccc1P(=O)(O)O	COc1ccccc1P(=O)([O-])O	mol28947	COc1ccccc1P(=O)(O)O
2.185	AttenGpKa training set	0	-1	COc1ccccc1P(=O)(O)O	COc1ccccc1P(=O)([O-])O	mol28947	COc1ccccc1P(=O)(O)O
7.99	AttenGpKa training set	-1	-2	COc1ccccc1P(=O)([O-])O	COc1ccccc1P(=O)([O-])[O-]	mol28947	COc1ccccc1P(=O)(O)O
2.1	OCHEM	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
7.15	OCHEM	-1	-2	COc1ccc(P(=O)([O-])O)cc1	COc1ccc(P(=O)([O-])[O-])cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.0	QSARToolbox	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.40000009536743	QSARToolbox	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
7.15000009536743	QSARToolbox	-1	-2	COc1ccc(P(=O)([O-])O)cc1	COc1ccc(P(=O)([O-])[O-])cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.026666667	AttenGpKa training set	0	-1	COc1ccc(P(=O)(O)O)cc1	COc1ccc(P(=O)([O-])O)cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
7.353333333	AttenGpKa training set	-1	-2	COc1ccc(P(=O)([O-])O)cc1	COc1ccc(P(=O)([O-])[O-])cc1	mol28948	COc1ccc(P(=O)(O)O)cc1
2.06	OCHEM	0	-1	CCOc1ccc(P(=O)(O)O)cc1	CCOc1ccc(P(=O)([O-])O)cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
7.28	OCHEM	-1	-2	CCOc1ccc(P(=O)([O-])O)cc1	CCOc1ccc(P(=O)([O-])[O-])cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
2.05999994277954	QSARToolbox	0	-1	CCOc1ccc(P(=O)(O)O)cc1	CCOc1ccc(P(=O)([O-])O)cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
7.28000020980835	QSARToolbox	-1	-2	CCOc1ccc(P(=O)([O-])O)cc1	CCOc1ccc(P(=O)([O-])[O-])cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
7.465	AttenGpKa training set	-1	-2	CCOc1ccc(P(=O)([O-])O)cc1	CCOc1ccc(P(=O)([O-])[O-])cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
2.03	AttenGpKa training set	0	-1	CCOc1ccc(P(=O)(O)O)cc1	CCOc1ccc(P(=O)([O-])O)cc1	mol28972	CCOc1ccc(P(=O)(O)O)cc1
1.3	OCHEM	0	-1	O=[N+]([O-])c1cccc(P(=O)(O)O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
6.27	OCHEM	-1	-2	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])[O-])c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
1.29999995231628	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(P(=O)(O)O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
6.26999998092651	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])[O-])c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
6.48	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])[O-])c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
1.25	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(P(=O)(O)O)c1	O=[N+]([O-])c1cccc(P(=O)([O-])O)c1	mol28973	O=[N+]([O-])c1cccc(P(=O)(O)O)c1
1.24	OCHEM	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
6.23	OCHEM	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
1.24000000953674	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
6.23000001907349	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
1.215	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
6.45	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28974	O=[N+]([O-])c1ccc(P(=O)(O)O)cc1
4.1	OCHEM	0	-1	[NH3+]c1ccccc1P(=O)([O-])O,Nc1ccccc1P(=O)(O)O	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.3	OCHEM	-1	-2	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	Nc1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.28999996185303	QSARToolbox	-1	-2	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	Nc1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
4.09999990463257	QSARToolbox	0	-1	[NH3+]c1ccccc1P(=O)([O-])O,Nc1ccccc1P(=O)(O)O	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.29	AttenGpKa training set	-1	-2	Nc1ccccc1P(=O)([O-])O,[NH3+]c1ccccc1P(=O)([O-])[O-]	Nc1ccccc1P(=O)([O-])[O-]	mol28919	Nc1ccccc1P(=O)(O)O
7.16	OCHEM	-1	-2	[NH3+]c1cccc(P(=O)([O-])[O-])c1,Nc1cccc(P(=O)([O-])O)c1	Nc1cccc(P(=O)([O-])[O-])c1	mol28917	Nc1cccc(P(=O)(O)O)c1
7.15999984741211	QSARToolbox	-1	-2	[NH3+]c1cccc(P(=O)([O-])[O-])c1,Nc1cccc(P(=O)([O-])O)c1	Nc1cccc(P(=O)([O-])[O-])c1	mol28917	Nc1cccc(P(=O)(O)O)c1
7.53	OCHEM	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
2.34999990463257	QSARToolbox	1	0	Nc1ccc(P(O)(O)=[OH+])cc1,[NH3+]c1ccc(P(=O)(O)O)cc1	[NH3+]c1ccc(P(=O)([O-])O)cc1,Nc1ccc(P(=O)(O)O)cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
7.65000009536743	QSARToolbox	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
7.53000020980835	QSARToolbox	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
4.19999980926514	QSARToolbox	0	-1	[NH3+]c1ccc(P(=O)([O-])O)cc1,Nc1ccc(P(=O)(O)O)cc1	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
7.685	AttenGpKa training set	-1	-2	Nc1ccc(P(=O)([O-])O)cc1,[NH3+]c1ccc(P(=O)([O-])[O-])cc1	Nc1ccc(P(=O)([O-])[O-])cc1	mol28918	Nc1ccc(P(=O)(O)O)cc1
1.1	OCHEM	1	0	C[NH2+]c1cccc(P(=O)(O)O)c1,CNc1cccc(P(O)(O)=[OH+])c1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
4.72	OCHEM	0	-1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	C[NH2+]c1cccc(P(=O)([O-])[O-])c1,CNc1cccc(P(=O)([O-])O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
7.3	OCHEM	-1	-2	C[NH2+]c1cccc(P(=O)([O-])[O-])c1,CNc1cccc(P(=O)([O-])O)c1	CNc1cccc(P(=O)([O-])[O-])c1	mol28942	CNc1cccc(P(=O)(O)O)c1
1.10000002384186	QSARToolbox	1	0	C[NH2+]c1cccc(P(=O)(O)O)c1,CNc1cccc(P(O)(O)=[OH+])c1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
4.9	AttenGpKa training set	0	-1	C[NH2+]c1cccc(P(=O)([O-])O)c1,CNc1cccc(P(=O)(O)O)c1	C[NH2+]c1cccc(P(=O)([O-])[O-])c1,CNc1cccc(P(=O)([O-])O)c1	mol28942	CNc1cccc(P(=O)(O)O)c1
7.85	OCHEM	-1	-2	C[NH2+]c1ccc(P(=O)([O-])[O-])cc1,CNc1ccc(P(=O)([O-])O)cc1	CNc1ccc(P(=O)([O-])[O-])cc1	mol28941	CNc1ccc(P(=O)(O)O)cc1
7.57999992370606	QSARToolbox	-1	-2	C[NH2+]c1ccc(P(=O)([O-])[O-])cc1,CNc1ccc(P(=O)([O-])O)cc1	CNc1ccc(P(=O)([O-])[O-])cc1	mol28941	CNc1ccc(P(=O)(O)O)cc1
7.58	AttenGpKa training set	-1	-2	C[NH2+]c1ccc(P(=O)([O-])[O-])cc1,CNc1ccc(P(=O)([O-])O)cc1	CNc1ccc(P(=O)([O-])[O-])cc1	mol28941	CNc1ccc(P(=O)(O)O)cc1
1.1	OCHEM	1	0	CC[NH2+]c1cccc(P(=O)(O)O)c1,CCNc1cccc(P(O)(O)=[OH+])c1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
4.9	OCHEM	0	-1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.2	OCHEM	-1	-2	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	CCNc1cccc(P(=O)([O-])[O-])c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
1.10000002384186	QSARToolbox	1	0	CC[NH2+]c1cccc(P(=O)(O)O)c1,CCNc1cccc(P(O)(O)=[OH+])c1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
4.71	AttenGpKa training set	0	-1	CC[NH2+]c1cccc(P(=O)([O-])O)c1,CCNc1cccc(P(=O)(O)O)c1	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.24	AttenGpKa training set	-1	-2	CC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCNc1cccc(P(=O)([O-])O)c1	CCNc1cccc(P(=O)([O-])[O-])c1	mol28965	CCNc1cccc(P(=O)(O)O)c1
7.33	OCHEM	-1	-2	C[NH+](C)c1cccc(P(=O)([O-])[O-])c1,CN(C)c1cccc(P(=O)([O-])O)c1	CN(C)c1cccc(P(=O)([O-])[O-])c1	mol33102	CN(C)c1cccc(P(=O)(O)O)c1
7.54	OCHEM	-1	-2	O=P([O-])([O-])c1ccc(N[NH2+]c2ccccc2)cc1,O=P([O-])(O)c1ccc(NNc2ccccc2)cc1,O=P([O-])([O-])c1ccc([NH2+]Nc2ccccc2)cc1	O=P([O-])([O-])c1ccc(NNc2ccccc2)cc1	mol33103	O=P(O)(O)c1ccc(NNc2ccccc2)cc1
7.1	OCHEM	-1	-2	[NH-]C(=O)Cc1ccc(P(=O)(O)O)cc1,NC(=O)[CH-]c1ccc(P(=O)(O)O)cc1,NC(=O)Cc1ccc(P(=O)([O-])O)cc1	[NH-]C(=O)[CH-]c1ccc(P(=O)(O)O)cc1,NC(=O)[CH-]c1ccc(P(=O)([O-])O)cc1,NC(=O)Cc1ccc(P(=O)([O-])[O-])cc1,[NH-]C(=O)Cc1ccc(P(=O)([O-])O)cc1	mol33104	NC(=O)Cc1ccc(P(=O)(O)O)cc1
1.81	OCHEM	0	-1	Cc1ccc(P(=O)(O)O)c(Br)c1	Cc1ccc(P(=O)([O-])O)c(Br)c1	mol33105	Cc1ccc(P(=O)(O)O)c(Br)c1
7.15	OCHEM	-1	-2	Cc1ccc(P(=O)([O-])O)c(Br)c1	Cc1ccc(P(=O)([O-])[O-])c(Br)c1	mol33105	Cc1ccc(P(=O)(O)O)c(Br)c1
1.80999994277954	QSARToolbox	0	-1	Cc1ccc(P(=O)(O)O)c(Br)c1	Cc1ccc(P(=O)([O-])O)c(Br)c1	mol33105	Cc1ccc(P(=O)(O)O)c(Br)c1
1.71	OCHEM	0	-1	O=C(O)c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
3.78	OCHEM	-1	-2	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])[O-],O=C([O-])c1ccccc1P(=O)([O-])O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
9.17	OCHEM	-2	-3	O=C(O)c1ccccc1P(=O)([O-])[O-],O=C([O-])c1ccccc1P(=O)([O-])O	O=C([O-])c1ccccc1P(=O)([O-])[O-]	mol28966	O=C(O)c1ccccc1P(=O)(O)O
1.71000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1P(=O)(O)O	O=C(O)c1ccccc1P(=O)([O-])O,O=C([O-])c1ccccc1P(=O)(O)O	mol28966	O=C(O)c1ccccc1P(=O)(O)O
1.55	OCHEM	0	-1	O=C(O)c1cccc(P(=O)(O)O)c1	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
4.03	OCHEM	-1	-2	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
7.03	OCHEM	-2	-3	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	O=C([O-])c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
4.03000020980835	QSARToolbox	-1	-2	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
1.54999995231628	QSARToolbox	0	-1	O=C(O)c1cccc(P(=O)(O)O)c1	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
4.2	AttenGpKa training set	-1	-2	O=C(O)c1cccc(P(=O)([O-])O)c1,O=C([O-])c1cccc(P(=O)(O)O)c1	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
7.405	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(P(=O)([O-])O)c1,O=C(O)c1cccc(P(=O)([O-])[O-])c1	O=C([O-])c1cccc(P(=O)([O-])[O-])c1	mol28968	O=C(O)c1cccc(P(=O)(O)O)c1
1.5	OCHEM	0	-1	O=C(O)c1ccc(P(=O)(O)O)cc1	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
3.95	OCHEM	-1	-2	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
6.89	OCHEM	-2	-3	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	O=C([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
3.95000004768372	QSARToolbox	-1	-2	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
7.27	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	O=C([O-])c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
4.11	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	O=C([O-])c1ccc(P(=O)([O-])O)cc1,O=C(O)c1ccc(P(=O)([O-])[O-])cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
1.505	AttenGpKa training set	0	-1	O=C(O)c1ccc(P(=O)(O)O)cc1	O=C([O-])c1ccc(P(=O)(O)O)cc1,O=C(O)c1ccc(P(=O)([O-])O)cc1	mol28969	O=C(O)c1ccc(P(=O)(O)O)cc1
2.25	OCHEM	0	-1	COc1ccc(P(=O)(O)O)cc1Cl	COc1ccc(P(=O)([O-])O)cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
6.7	OCHEM	-1	-2	COc1ccc(P(=O)([O-])O)cc1Cl	COc1ccc(P(=O)([O-])[O-])cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
6.69999980926514	QSARToolbox	-1	-2	COc1ccc(P(=O)([O-])O)cc1Cl	COc1ccc(P(=O)([O-])[O-])cc1Cl	mol28989	COc1ccc(P(=O)(O)O)cc1Cl
1.12	OCHEM	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
6.14	OCHEM	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
1.12000000476837	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
6.1399998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(Cl)c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(Cl)c1	mol29005	O=[N+]([O-])c1ccc(P(=O)(O)O)c(Cl)c1
7.33	OCHEM	-1	-2	[NH3+]c1ccc(P(=O)([O-])[O-])c(Cl)c1,Nc1ccc(P(=O)([O-])O)c(Cl)c1	Nc1ccc(P(=O)([O-])[O-])c(Cl)c1	mol28977	Nc1ccc(P(=O)(O)O)c(Cl)c1
7.32999992370606	QSARToolbox	-1	-2	[NH3+]c1ccc(P(=O)([O-])[O-])c(Cl)c1,Nc1ccc(P(=O)([O-])O)c(Cl)c1	Nc1ccc(P(=O)([O-])[O-])c(Cl)c1	mol28977	Nc1ccc(P(=O)(O)O)c(Cl)c1
6.14	OCHEM	-1	-2	O=[N+]([O-])c1ccc(Cl)c(P(=O)([O-])O)c1	O=[N+]([O-])c1ccc(Cl)c(P(=O)([O-])[O-])c1	mol33106	O=[N+]([O-])c1ccc(Cl)c(P(=O)(O)O)c1
1.22	OCHEM	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
5.4	OCHEM	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1,O=[N+]([O-])c1ccc(P(=O)([O-])O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
1.22000002861023	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
5.3899998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1,O=[N+]([O-])c1ccc(P(=O)([O-])O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
5.39	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c(O)c1,O=[N+]([O-])c1ccc(P(=O)(O)O)c([O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c(O)c1,O=[N+]([O-])c1ccc(P(=O)([O-])O)c([O-])c1	mol28987	O=[N+]([O-])c1ccc(P(=O)(O)O)c(O)c1
1.53	OCHEM	0	-1	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
6.96	OCHEM	-1	-2	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])[O-]	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
6.96000003814697	QSARToolbox	-1	-2	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])[O-]	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
1.52999997138977	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O	COc1cc([N+](=O)[O-])ccc1P(=O)([O-])O	mol28996	COc1cc([N+](=O)[O-])ccc1P(=O)(O)O
8.22	OCHEM	-1	-2	COc1cc(N)ccc1P(=O)([O-])O,COc1cc([NH3+])ccc1P(=O)([O-])[O-]	COc1cc(N)ccc1P(=O)([O-])[O-]	mol28976	COc1cc(N)ccc1P(=O)(O)O
8.22000026702881	QSARToolbox	-1	-2	COc1cc(N)ccc1P(=O)([O-])O,COc1cc([NH3+])ccc1P(=O)([O-])[O-]	COc1cc(N)ccc1P(=O)([O-])[O-]	mol28976	COc1cc(N)ccc1P(=O)(O)O
2.1	OCHEM	0	-1	O=[P@@H](O)c1ccc(Br)cc1	O=[P@@H]([O-])c1ccc(Br)cc1	mol33107	O=[PH](O)c1ccc(Br)cc1
2.09999990463257	QSARToolbox	0	-1	O=[P@@H](O)c1ccc(Br)cc1	O=[P@@H]([O-])c1ccc(Br)cc1	mol33107	O=[PH](O)c1ccc(Br)cc1
1.25	QSARToolbox	0	-1	O=[P@@H](O)c1ccc(Br)cc1	O=[P@@H]([O-])c1ccc(Br)cc1	mol33107	O=[PH](O)c1ccc(Br)cc1
2.1	OCHEM	1	0	CN(C)c1ccc([P@@H](O)=[OH+])cc1,C[NH+](C)c1ccc([P@H](=O)O)cc1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
4.1	OCHEM	0	-1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	CN(C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
2.09999990463257	QSARToolbox	1	0	CN(C)c1ccc([P@@H](O)=[OH+])cc1,C[NH+](C)c1ccc([P@H](=O)O)cc1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
4.09999990463257	QSARToolbox	0	-1	CN(C)c1ccc([P@H](=O)O)cc1,C[NH+](C)c1ccc([P@H](=O)[O-])cc1	CN(C)c1ccc([P@H](=O)[O-])cc1	mol33108	CN(C)c1ccc([PH](=O)O)cc1
6.4	OCHEM	-1	-2	O=P([O-])(O)c1ccc(N=Nc2ccc(O)cc2)cc1,O=P([O-])(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=P(O)(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=P([O-])([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=P([O-])([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,O=P([O-])([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1,O=P([O-])(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	O=P([O-])([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=P([O-])(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=P([O-])([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=P([O-])([O-])c1ccc(N=Nc2ccc(O)cc2)cc1	mol11784	O=P(O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1
2.73	OCHEM	0	-1	O=[As](O)(O)O	""	mol33109	O=[As](O)(O)O
6.77	OCHEM	-1	-2	""	""	mol33109	O=[As](O)(O)O
11.12	OCHEM	-2	-3	""	""	mol33109	O=[As](O)(O)O
4.51	OCHEM	0	-1	CCC[As](=O)(O)O	CCC[As](=O)([O-])O	mol33110	CCC[As](=O)(O)O
8.7	OCHEM	-1	-2	CCC[As](=O)([O-])O	CCC[As](=O)([O-])[O-]	mol33110	CCC[As](=O)(O)O
4.21000003814697	QSARToolbox	0	-1	CCC[As](=O)(O)O	CCC[As](=O)([O-])O	mol33110	CCC[As](=O)(O)O
9.89999961853027	QSARToolbox	-1	-2	CCC[As](=O)([O-])O	CCC[As](=O)([O-])[O-]	mol33110	CCC[As](=O)(O)O
4.44	OCHEM	0	-1	CCCCC[As](=O)(O)O	CCCCC[As](=O)([O-])O	mol33111	CCCCC[As](=O)(O)O
8.7	OCHEM	-1	-2	CCCCC[As](=O)([O-])O	CCCCC[As](=O)([O-])[O-]	mol33111	CCCCC[As](=O)(O)O
4.1399998664856	QSARToolbox	0	-1	CCCCC[As](=O)(O)O	CCCCC[As](=O)([O-])O	mol33111	CCCCC[As](=O)(O)O
9.69999980926514	QSARToolbox	-1	-2	CCCCC[As](=O)([O-])O	CCCCC[As](=O)([O-])[O-]	mol33111	CCCCC[As](=O)(O)O
4.46	OCHEM	0	-1	CCCCCC[As](=O)(O)O	CCCCCC[As](=O)([O-])O	mol33112	CCCCCC[As](=O)(O)O
8.9	OCHEM	-1	-2	CCCCCC[As](=O)([O-])O	CCCCCC[As](=O)([O-])[O-]	mol33112	CCCCCC[As](=O)(O)O
4.15999984741211	QSARToolbox	0	-1	CCCCCC[As](=O)(O)O	CCCCCC[As](=O)([O-])O	mol33112	CCCCCC[As](=O)(O)O
9.1899995803833	QSARToolbox	-1	-2	CCCCCC[As](=O)([O-])O	CCCCCC[As](=O)([O-])[O-]	mol33112	CCCCCC[As](=O)(O)O
4.0	OCHEM	0	-1	O=[As](O)(O)CCCl	O=[As]([O-])(O)CCCl	mol33113	O=[As](O)(O)CCCl
7.8	OCHEM	-1	-2	O=[As]([O-])(O)CCCl	O=[As]([O-])([O-])CCCl	mol33113	O=[As](O)(O)CCCl
3.6800000667572	QSARToolbox	0	-1	O=[As](O)(O)CCCl	O=[As]([O-])(O)CCCl	mol33113	O=[As](O)(O)CCCl
8.36999988555908	QSARToolbox	-1	-2	O=[As]([O-])(O)CCCl	O=[As]([O-])([O-])CCCl	mol33113	O=[As](O)(O)CCCl
4.1	OCHEM	0	-1	C[C@H](Cl)C[As](=O)(O)O	C[C@H](Cl)C[As](=O)([O-])O	mol33114	CC(Cl)C[As](=O)(O)O
8.1	OCHEM	-1	-2	C[C@H](Cl)C[As](=O)([O-])O	C[C@H](Cl)C[As](=O)([O-])[O-]	mol33114	CC(Cl)C[As](=O)(O)O
3.75999999046326	QSARToolbox	0	-1	C[C@H](Cl)C[As](=O)(O)O	C[C@H](Cl)C[As](=O)([O-])O	mol33114	CC(Cl)C[As](=O)(O)O
8.39000034332275	QSARToolbox	-1	-2	C[C@H](Cl)C[As](=O)([O-])O	C[C@H](Cl)C[As](=O)([O-])[O-]	mol33114	CC(Cl)C[As](=O)(O)O
3.93	OCHEM	0	-1	O=[As](O)(O)CCCCl	O=[As]([O-])(O)CCCCl	mol33115	O=[As](O)(O)CCCCl
8.2	OCHEM	-1	-2	O=[As]([O-])(O)CCCCl	O=[As]([O-])([O-])CCCCl	mol33115	O=[As](O)(O)CCCCl
3.63000011444092	QSARToolbox	0	-1	O=[As](O)(O)CCCCl	O=[As]([O-])(O)CCCCl	mol33115	O=[As](O)(O)CCCCl
8.52999973297119	QSARToolbox	-1	-2	O=[As]([O-])(O)CCCCl	O=[As]([O-])([O-])CCCCl	mol33115	O=[As](O)(O)CCCCl
4.2	OCHEM	0	-1	C[C@H](Cl)CC[As](=O)(O)O	C[C@H](Cl)CC[As](=O)([O-])O	mol33116	CC(Cl)CC[As](=O)(O)O
8.5	OCHEM	-1	-2	C[C@H](Cl)CC[As](=O)([O-])O	C[C@H](Cl)CC[As](=O)([O-])[O-]	mol33116	CC(Cl)CC[As](=O)(O)O
3.95000004768372	QSARToolbox	0	-1	C[C@H](Cl)CC[As](=O)(O)O	C[C@H](Cl)CC[As](=O)([O-])O	mol33116	CC(Cl)CC[As](=O)(O)O
8.85000038146973	QSARToolbox	-1	-2	C[C@H](Cl)CC[As](=O)([O-])O	C[C@H](Cl)CC[As](=O)([O-])[O-]	mol33116	CC(Cl)CC[As](=O)(O)O
4.01	OCHEM	0	-1	CC[C@@H](Cl)CC[As](=O)(O)O	CC[C@@H](Cl)CC[As](=O)([O-])O	mol33117	CCC(Cl)CC[As](=O)(O)O
8.5	OCHEM	-1	-2	CC[C@@H](Cl)CC[As](=O)([O-])O	CC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33117	CCC(Cl)CC[As](=O)(O)O
3.71000003814697	QSARToolbox	0	-1	CC[C@@H](Cl)CC[As](=O)(O)O	CC[C@@H](Cl)CC[As](=O)([O-])O	mol33117	CCC(Cl)CC[As](=O)(O)O
8.77000045776367	QSARToolbox	-1	-2	CC[C@@H](Cl)CC[As](=O)([O-])O	CC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33117	CCC(Cl)CC[As](=O)(O)O
3.8	OCHEM	0	-1	CCC[C@@H](Cl)CC[As](=O)(O)O	CCC[C@@H](Cl)CC[As](=O)([O-])O	mol33118	CCCC(Cl)CC[As](=O)(O)O
8.0	OCHEM	-1	-2	CCC[C@@H](Cl)CC[As](=O)([O-])O	CCC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33118	CCCC(Cl)CC[As](=O)(O)O
3.50999999046326	QSARToolbox	0	-1	CCC[C@@H](Cl)CC[As](=O)(O)O	CCC[C@@H](Cl)CC[As](=O)([O-])O	mol33118	CCCC(Cl)CC[As](=O)(O)O
8.3100004196167	QSARToolbox	-1	-2	CCC[C@@H](Cl)CC[As](=O)([O-])O	CCC[C@@H](Cl)CC[As](=O)([O-])[O-]	mol33118	CCCC(Cl)CC[As](=O)(O)O
3.2	OCHEM	0	-1	O=C(O)C[As](=O)(O)O	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	mol33119	O=C(O)C[As](=O)(O)O
4.7	OCHEM	-1	-2	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	mol33119	O=C(O)C[As](=O)(O)O
3.94000005722046	QSARToolbox	-1	-2	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	mol33119	O=C(O)C[As](=O)(O)O
4.67000007629395	QSARToolbox	-1	-2	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	mol33119	O=C(O)C[As](=O)(O)O
7.67999982833862	QSARToolbox	-2	-3	O=C(O)C[As](=O)([O-])[O-],O=C([O-])C[As](=O)([O-])O	O=C([O-])C[As](=O)([O-])[O-]	mol33119	O=C(O)C[As](=O)(O)O
2.94000005722046	QSARToolbox	0	-1	O=C(O)C[As](=O)(O)O	O=C(O)C[As](=O)([O-])O,O=C([O-])C[As](=O)(O)O	mol33119	O=C(O)C[As](=O)(O)O
3.3	OCHEM	0	-1	O=C(O)CCC[As](=O)(O)O	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
4.9	OCHEM	-1	-2	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	O=C(O)CCC[As](=O)([O-])[O-],O=C([O-])CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
3.09999990463257	QSARToolbox	0	-1	O=C(O)CCC[As](=O)(O)O	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
4.92000007629395	QSARToolbox	-1	-2	O=C([O-])CCC[As](=O)(O)O,O=C(O)CCC[As](=O)([O-])O	O=C(O)CCC[As](=O)([O-])[O-],O=C([O-])CCC[As](=O)([O-])O	mol33120	O=C(O)CCC[As](=O)(O)O
7.6399998664856	QSARToolbox	-2	-3	O=C(O)CCC[As](=O)([O-])[O-],O=C([O-])CCC[As](=O)([O-])O	O=C([O-])CCC[As](=O)([O-])[O-]	mol33120	O=C(O)CCC[As](=O)(O)O
3.96	OCHEM	0	-1	O=C(O)CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	mol33121	O=C(O)CCCC[As](=O)(O)O
4.88	OCHEM	-1	-2	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])[O-],O=C([O-])CCCC[As](=O)([O-])O	mol33121	O=C(O)CCCC[As](=O)(O)O
3.0	QSARToolbox	0	-1	O=C(O)CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	mol33121	O=C(O)CCCC[As](=O)(O)O
4.8899998664856	QSARToolbox	-1	-2	O=C(O)CCCC[As](=O)([O-])O,O=C([O-])CCCC[As](=O)(O)O	O=C(O)CCCC[As](=O)([O-])[O-],O=C([O-])CCCC[As](=O)([O-])O	mol33121	O=C(O)CCCC[As](=O)(O)O
7.73999977111816	QSARToolbox	-2	-3	O=C(O)CCCC[As](=O)([O-])[O-],O=C([O-])CCCC[As](=O)([O-])O	O=C([O-])CCCC[As](=O)([O-])[O-]	mol33121	O=C(O)CCCC[As](=O)(O)O
3.3	OCHEM	0	-1	C=C(C(=O)O)[As](=O)(O)O	C=C(C(=O)[O-])[As](=O)(O)O,C=C(C(=O)O)[As](=O)([O-])O	mol33122	C=C(C(=O)O)[As](=O)(O)O
4.23	OCHEM	-1	-2	C=C(C(=O)[O-])[As](=O)(O)O,C=C(C(=O)O)[As](=O)([O-])O	C=C(C(=O)[O-])[As](=O)([O-])O,C=C(C(=O)O)[As](=O)([O-])[O-]	mol33122	C=C(C(=O)O)[As](=O)(O)O
8.3	OCHEM	-2	-3	C=C(C(=O)[O-])[As](=O)([O-])O,C=C(C(=O)O)[As](=O)([O-])[O-]	C=C(C(=O)[O-])[As](=O)([O-])[O-]	mol33122	C=C(C(=O)O)[As](=O)(O)O
3.65	OCHEM	0	-1	CC=C(C(=O)O)[As](=O)(O)O	CC=C(C(=O)[O-])[As](=O)(O)O,CC=C(C(=O)O)[As](=O)([O-])O	mol33123	CC=C(C(=O)O)[As](=O)(O)O
4.6	OCHEM	-1	-2	CC=C(C(=O)[O-])[As](=O)(O)O,CC=C(C(=O)O)[As](=O)([O-])O	CC=C(C(=O)[O-])[As](=O)([O-])O,CC=C(C(=O)O)[As](=O)([O-])[O-]	mol33123	CC=C(C(=O)O)[As](=O)(O)O
8.45	OCHEM	-2	-3	CC=C(C(=O)[O-])[As](=O)([O-])O,CC=C(C(=O)O)[As](=O)([O-])[O-]	CC=C(C(=O)[O-])[As](=O)([O-])[O-]	mol33123	CC=C(C(=O)O)[As](=O)(O)O
3.5	OCHEM	-1	-2	CC(=CC(=O)O)[As](=O)([O-])O,CC(=CC(=O)[O-])[As](=O)(O)O	CC(=CC(=O)[O-])[As](=O)([O-])O,CC(=CC(=O)O)[As](=O)([O-])[O-]	mol33124	CC(=CC(=O)O)[As](=O)(O)O
4.0	OCHEM	-1	-2	CC(=CC(=O)O)[As](=O)([O-])O,CC(=CC(=O)[O-])[As](=O)(O)O	CC(=CC(=O)[O-])[As](=O)([O-])O,CC(=CC(=O)O)[As](=O)([O-])[O-]	mol33124	CC(=CC(=O)O)[As](=O)(O)O
8.5	OCHEM	-2	-3	CC(=CC(=O)[O-])[As](=O)([O-])O,CC(=CC(=O)O)[As](=O)([O-])[O-]	CC(=CC(=O)[O-])[As](=O)([O-])[O-]	mol33124	CC(=CC(=O)O)[As](=O)(O)O
3.96	OCHEM	0	-1	O=[As](O)(O)c1cccc2ccccc12	O=[As]([O-])(O)c1cccc2ccccc12	mol33125	O=[As](O)(O)c1cccc2ccccc12
8.18	OCHEM	-1	-2	O=[As]([O-])(O)c1cccc2ccccc12	O=[As]([O-])([O-])c1cccc2ccccc12	mol33125	O=[As](O)(O)c1cccc2ccccc12
3.66000008583069	QSARToolbox	0	-1	O=[As](O)(O)c1cccc2ccccc12	O=[As]([O-])(O)c1cccc2ccccc12	mol33125	O=[As](O)(O)c1cccc2ccccc12
8.13	OCHEM	-1	-2	O=[As]([O-])(O)c1ccc2ccccc2c1	O=[As]([O-])([O-])c1ccc2ccccc2c1	mol33126	O=[As](O)(O)c1ccc2ccccc2c1
8.47000026702881	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc2ccccc2c1	O=[As]([O-])([O-])c1ccc2ccccc2c1	mol33126	O=[As](O)(O)c1ccc2ccccc2c1
3.9	OCHEM	0	-1	Cc1ccccc1[As](=O)(O)O	Cc1ccccc1[As](=O)([O-])O	mol33127	Cc1ccccc1[As](=O)(O)O
8.55	OCHEM	-1	-2	Cc1ccccc1[As](=O)([O-])O	Cc1ccccc1[As](=O)([O-])[O-]	mol33127	Cc1ccccc1[As](=O)(O)O
3.8199999332428	QSARToolbox	0	-1	Cc1ccccc1[As](=O)(O)O	Cc1ccccc1[As](=O)([O-])O	mol33127	Cc1ccccc1[As](=O)(O)O
8.85000038146973	QSARToolbox	-1	-2	Cc1ccccc1[As](=O)([O-])O	Cc1ccccc1[As](=O)([O-])[O-]	mol33127	Cc1ccccc1[As](=O)(O)O
4.12	OCHEM	0	-1	Cc1cccc([As](=O)(O)O)c1	Cc1cccc([As](=O)([O-])O)c1	mol33128	Cc1cccc([As](=O)(O)O)c1
8.3	OCHEM	-1	-2	Cc1cccc([As](=O)([O-])O)c1	Cc1cccc([As](=O)([O-])[O-])c1	mol33128	Cc1cccc([As](=O)(O)O)c1
3.8199999332428	QSARToolbox	0	-1	Cc1cccc([As](=O)(O)O)c1	Cc1cccc([As](=O)([O-])O)c1	mol33128	Cc1cccc([As](=O)(O)O)c1
8.60000038146973	QSARToolbox	-1	-2	Cc1cccc([As](=O)([O-])O)c1	Cc1cccc([As](=O)([O-])[O-])c1	mol33128	Cc1cccc([As](=O)(O)O)c1
4.0	OCHEM	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
8.47	OCHEM	-1	-2	Cc1ccc([As](=O)([O-])O)cc1	Cc1ccc([As](=O)([O-])[O-])cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
8.68000030517578	QSARToolbox	-1	-2	Cc1ccc([As](=O)([O-])O)cc1	Cc1ccc([As](=O)([O-])[O-])cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.72000002861023	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.70000004768372	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.76999998092651	QSARToolbox	0	-1	Cc1ccc([As](=O)(O)O)cc1	Cc1ccc([As](=O)([O-])O)cc1	mol33129	Cc1ccc([As](=O)(O)O)cc1
3.67	OCHEM	0	-1	O=[N+]([O-])c1ccccc1[As](=O)(O)O	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
8.2	OCHEM	-1	-2	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	O=[N+]([O-])c1ccccc1[As](=O)([O-])[O-]	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
8.53999996185303	QSARToolbox	-1	-2	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	O=[N+]([O-])c1ccccc1[As](=O)([O-])[O-]	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
3.36999988555908	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1[As](=O)(O)O	O=[N+]([O-])c1ccccc1[As](=O)([O-])O	mol33130	O=[N+]([O-])c1ccccc1[As](=O)(O)O
3.71	OCHEM	0	-1	O=[N+]([O-])c1cccc([As](=O)(O)O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
7.5	OCHEM	-1	-2	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])[O-])c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
2.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([As](=O)(O)O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
3.41000008583069	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([As](=O)(O)O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
7.80000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([As](=O)([O-])O)c1	O=[N+]([O-])c1cccc([As](=O)([O-])[O-])c1	mol33131	O=[N+]([O-])c1cccc([As](=O)(O)O)c1
3.3	OCHEM	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
7.5	OCHEM	-1	-2	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
3.07999992370605	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
2.89000010490417	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
7.80000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
2.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1	O=[N+]([O-])c1ccc([As](=O)([O-])O)cc1	mol33132	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
8.9	OCHEM	-1	-2	Nc1ccc([As](=O)([O-])O)c2ccccc12,[NH3+]c1ccc([As](=O)([O-])[O-])c2ccccc12	Nc1ccc([As](=O)([O-])[O-])c2ccccc12	mol33133	Nc1ccc([As](=O)(O)O)c2ccccc12
9.17000007629395	QSARToolbox	-1	-2	Nc1ccc([As](=O)([O-])O)c2ccccc12,[NH3+]c1ccc([As](=O)([O-])[O-])c2ccccc12	Nc1ccc([As](=O)([O-])[O-])c2ccccc12	mol33133	Nc1ccc([As](=O)(O)O)c2ccccc12
3.6	OCHEM	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
7.9	OCHEM	-1	-2	O=[As]([O-])(O)c1ccc(Cl)cc1	O=[As]([O-])([O-])c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.32999992370605	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.33999991416931	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.49000000953674	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.5	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.25	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1	O=[As]([O-])(O)c1ccc(Cl)cc1	mol33134	O=[As](O)(O)c1ccc(Cl)cc1
3.85	OCHEM	0	-1	O=[As](O)(O)c1ccc(Br)cc1	O=[As]([O-])(O)c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
7.9	OCHEM	-1	-2	O=[As]([O-])(O)c1ccc(Br)cc1	O=[As]([O-])([O-])c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
3.25	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Br)cc1	O=[As]([O-])(O)c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
8.1899995803833	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc(Br)cc1	O=[As]([O-])([O-])c1ccc(Br)cc1	mol33135	O=[As](O)(O)c1ccc(Br)cc1
7.94	OCHEM	-1	-2	O=[As]([O-])(O)c1ccc(I)cc1	O=[As]([O-])([O-])c1ccc(I)cc1	mol33136	O=[As](O)(O)c1ccc(I)cc1
8.23999977111816	QSARToolbox	-1	-2	O=[As]([O-])(O)c1ccc(I)cc1	O=[As]([O-])([O-])c1ccc(I)cc1	mol33136	O=[As](O)(O)c1ccc(I)cc1
3.15	OCHEM	0	-1	O=C(O)c1ccc([As](=O)(O)O)cc1	O=C(O)c1ccc([As](=O)([O-])O)cc1,O=C([O-])c1ccc([As](=O)(O)O)cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
4.2	OCHEM	-1	-2	O=C(O)c1ccc([As](=O)([O-])O)cc1,O=C([O-])c1ccc([As](=O)(O)O)cc1	O=C([O-])c1ccc([As](=O)([O-])O)cc1,O=C(O)c1ccc([As](=O)([O-])[O-])cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
8.39	OCHEM	-2	-3	O=C([O-])c1ccc([As](=O)([O-])O)cc1,O=C(O)c1ccc([As](=O)([O-])[O-])cc1	O=C([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
2.84999990463257	QSARToolbox	0	-1	O=C(O)c1ccc([As](=O)(O)O)cc1	O=C(O)c1ccc([As](=O)([O-])O)cc1,O=C([O-])c1ccc([As](=O)(O)O)cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
8.59000015258789	QSARToolbox	-2	-3	O=C([O-])c1ccc([As](=O)([O-])O)cc1,O=C(O)c1ccc([As](=O)([O-])[O-])cc1	O=C([O-])c1ccc([As](=O)([O-])[O-])cc1	mol33137	O=C(O)c1ccc([As](=O)(O)O)cc1
3.44	OCHEM	0	-1	O=[As](O)(O)c1ccc(Cl)cc1Cl	O=[As]([O-])(O)c1ccc(Cl)cc1Cl	mol33138	O=[As](O)(O)c1ccc(Cl)cc1Cl
3.14000010490417	QSARToolbox	0	-1	O=[As](O)(O)c1ccc(Cl)cc1Cl	O=[As]([O-])(O)c1ccc(Cl)cc1Cl	mol33138	O=[As](O)(O)c1ccc(Cl)cc1Cl
4.0	OCHEM	0	-1	CC(=O)Nc1ccc([As](=O)(O)O)cc1	CC(=O)[N-]c1ccc([As](=O)(O)O)cc1,CC(=O)Nc1ccc([As](=O)([O-])O)cc1	mol33139	CC(=O)Nc1ccc([As](=O)(O)O)cc1
8.3	OCHEM	-1	-2	CC(=O)[N-]c1ccc([As](=O)(O)O)cc1,CC(=O)Nc1ccc([As](=O)([O-])O)cc1	CC(=O)Nc1ccc([As](=O)([O-])[O-])cc1,CC(=O)[N-]c1ccc([As](=O)([O-])O)cc1	mol33139	CC(=O)Nc1ccc([As](=O)(O)O)cc1
3.72000002861023	QSARToolbox	0	-1	CC(=O)Nc1ccc([As](=O)(O)O)cc1	CC(=O)[N-]c1ccc([As](=O)(O)O)cc1,CC(=O)Nc1ccc([As](=O)([O-])O)cc1	mol33139	CC(=O)Nc1ccc([As](=O)(O)O)cc1
7.6	OCHEM	-1	-2	O=[As]([O-])([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1,O=[As]([O-])(O)c1ccc(N=Nc2ccc(O)cc2)cc1,O=[As]([O-])(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,O=[As]([O-])(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=[As](O)(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=[As]([O-])([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1,O=[As]([O-])([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1	O=[As]([O-])([O-])c1ccc(N=Nc2ccc(O)cc2)cc1,O=[As]([O-])([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,O=[As]([O-])(O)c1ccc(N=Nc2ccc([O-])cc2)cc1,O=[As]([O-])([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol11785	O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1
1.81	OCHEM	0	-1	S=P(S)(Oc1ccccc1)Oc1ccccc1	""	mol11782	S=P(S)(Oc1ccccc1)Oc1ccccc1
1.55	OCHEM	0	-1	COP(=S)(S)OC	""	mol8978	COP(=S)(S)OC
1.62	OCHEM	0	-1	CCOP(=S)(S)OCC	""	mol9293	CCOP(=S)(S)OCC
-0.1	AttenGpKa training set	0	-1	CCOP(=S)(S)OCC	""	mol9293	CCOP(=S)(S)OCC
1.82	OCHEM	0	-1	CC(C)OP(=S)(S)OC(C)C	""	mol9929	CC(C)OP(=S)(S)OC(C)C
0.0	AttenGpKa training set	0	-1	CC(C)OP(=S)(S)OC(C)C	""	mol9929	CC(C)OP(=S)(S)OC(C)C
1.79	OCHEM	0	-1	S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	""	mol11767	S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
1.79	OCHEM	0	-1	CC(C)COP(=S)(S)OCC(C)C	""	mol10818	CC(C)COP(=S)(S)OCC(C)C
0.1	AttenGpKa training set	0	-1	CC(C)COP(=S)(S)OCC(C)C	""	mol10818	CC(C)COP(=S)(S)OCC(C)C
1.75	OCHEM	0	-1	CCCOP(=S)(S)OCCC	""	mol9930	CCCOP(=S)(S)OCCC
1.83	OCHEM	0	-1	CCCCOP(=S)(S)OCCCC	""	mol10817	CCCCOP(=S)(S)OCCCC
0.22	AttenGpKa training set	0	-1	CCCCOP(=S)(S)OCCCC	""	mol10817	CCCCOP(=S)(S)OCCCC
1.75	OCHEM	0	-1	S=P(S)(c1ccccc1)c1ccccc1	""	mol11709	S=P(S)(c1ccccc1)c1ccccc1
1.74	OCHEM	0	-1	CCCO[P@](C)(=S)S	""	mol9288	CCCOP(C)(=S)S
1.81	OCHEM	0	-1	Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1	""	mol11981	Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1
1.73	OCHEM	0	-1	CCCCO[P@](C)(=S)S	""	mol9514	CCCCOP(C)(=S)S
1.84	OCHEM	0	-1	CCCP(=S)(S)CCC	""	mol9840	CCCP(=S)(S)CCC
1.79	OCHEM	0	-1	CCCP(=S)(S)CCC	""	mol9840	CCCP(=S)(S)CCC
1.64	OCHEM	0	-1	CC(C)P(=S)(S)C(C)C	""	mol9839	CC(C)P(=S)(S)C(C)C
1.5	OCHEM	0	-1	O=P(S)(Oc1ccccc1)Oc1ccccc1	""	mol11783	O=P(S)(Oc1ccccc1)Oc1ccccc1
1.49	OCHEM	0	-1	CCOP(=O)(S)OCC	""	mol9295	CCOP(=O)(S)OCC
1.59	OCHEM	0	-1	CC(C)OP(O)(=S)OC(C)C	""	mol9931	CC(C)OP(O)(=S)OC(C)C
1.6	OCHEM	0	-1	OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	""	mol11813	OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
1.55	OCHEM	0	-1	CC[C@@H](C)O[P@](O)(=S)O[C@@H](C)CC	""	mol33157	CCC(C)OP(O)(=S)OC(C)CC
1.55	OCHEM	0	-1	CCCOP(O)(=S)OCCC	""	mol9932	CCCOP(O)(=S)OCCC
1.65	OCHEM	0	-1	CCCCOP(O)(=S)OCCCC	""	mol10819	CCCCOP(O)(=S)OCCCC
1.82	OCHEM	0	-1	CCO[P@](C)(O)=S	""	mol9111	CCOP(C)(O)=S
1.88	OCHEM	0	-1	OP(=S)(c1ccccc1)c1ccccc1	""	mol11781	OP(=S)(c1ccccc1)c1ccccc1
1.81	OCHEM	0	-1	CC[C@@H](C)O[P@@](C)(O)=S	""	mol33158	CCC(C)OP(C)(O)=S
1.87	OCHEM	0	-1	CCCO[P@@](C)(O)=S	""	mol9291	CCCOP(C)(O)=S
1.88	OCHEM	0	-1	CCO[P@@](O)(=S)CC	""	mol9289	CCOP(O)(=S)CC
1.95	OCHEM	0	-1	CCCCO[P@@](C)(O)=S	""	mol9516	CCCCOP(C)(O)=S
2.0	OCHEM	0	-1	CCC[P@@](O)(=S)OCC	""	mol9517	CCCP(O)(=S)OCC
2.11	OCHEM	0	-1	CCCC[P@@](O)(=S)OCC	""	mol9928	CCCCP(O)(=S)OCC
2.21	OCHEM	0	-1	CCCCO[P@](O)(=S)CC	""	mol9927	CCCCOP(O)(=S)CC
2.2	OCHEM	0	-1	CCCCO[P@](O)(=S)CC(C)C	""	mol10816	CCCCOP(O)(=S)CC(C)C
3.17	OCHEM	0	-1	CC[C@@H](C)[P@](O)(=S)[C@@H](C)CC	""	mol10811	CCC(C)P(O)(=S)C(C)CC
3.03	OCHEM	0	-1	CC(C)P(O)(=S)C(C)C	""	mol9924	CC(C)P(O)(=S)C(C)C
3.1	OCHEM	0	-1	CC(C)CP(O)(=S)CC(C)C	""	mol10814	CC(C)CP(O)(=S)CC(C)C
2.5	OCHEM	4	3	OC1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=N1)N23,[O-]C1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=[NH+]1)N23,OC1=[NH+]C2=NC(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=N1)N23,OC1=NC2=[NH+]C(O)=[NH+]C3=NC(O)=[NH+]C(=[NH+]1)N32,OC1=NC2=NC(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=[NH+]1)N23,OC1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=NC(=[NH+]1)N23	OC1=NC2=NC(O)=[NH+]C3=[NH+]C(O)=NC(=[NH+]1)N23,OC1=NC2=[NH+]C(O)=[NH+]C3=NC(O)=[NH+]C(=N1)N32,OC1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=NC(=N1)N23,[O-]C1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=NC(=[NH+]1)N23,[O-]C1=NC2=NC(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=[NH+]1)N23,OC1=NC2=NC(O)=[NH+]C3=NC(O)=[NH+]C(=[NH+]1)N23,[O-]C1=NC2=[NH+]C(O)=[NH+]C3=NC(O)=[NH+]C(=[NH+]1)N32,[O-]C1=NC2=[NH+]C(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=N1)N23,OC1=NC2=[NH+]C(O)=NC3=[NH+]C(O)=NC(=[NH+]1)N23,OC1=NC2=[NH+]C(O)=NC3=[NH+]C(O)=[NH+]C(=N1)N23,OC1=NC2=NC(O)=[NH+]C3=[NH+]C(O)=[NH+]C(=N1)N23,OC1=[NH+]C2=NC(O)=[NH+]C3=NC(O)=[NH+]C(=N1)N23,[O-]C1=NC2=[NH+]C(O)=NC3=[NH+]C(O)=[NH+]C(=[NH+]1)N23	mol33159	OC1=NC2=NC(O)=NC3=NC(O)=NC(=N1)N23
5.9	OCHEM	0	-1	C[NH+](C)CCN(CC(=O)[O-])CC(=O)O,C[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CN(C)CCN(CC(=O)O)CC(=O)O,CN(C)CC[NH+](CC(=O)[O-])CC(=O)O	CN(C)CCN(CC(=O)[O-])CC(=O)O,CN(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](C)CCN(CC(=O)[O-])CC(=O)[O-]	mol33160	CN(C)CCN(CC(=O)O)CC(=O)O
10.0	OCHEM	-1	-2	CN(C)CCN(CC(=O)[O-])CC(=O)O,CN(C)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](C)CCN(CC(=O)[O-])CC(=O)[O-]	CN(C)CCN(CC(=O)[O-])CC(=O)[O-]	mol33160	CN(C)CCN(CC(=O)O)CC(=O)O
9.9	OCHEM	-1	-2	O=C([O-])CCNCCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)[O-]	O=C([O-])CCNCCNCCC(=O)[O-]	mol33161	O=C(O)CCNCCNCCC(=O)O
6.86999988555908	QSARToolbox	0	-1	O=C([O-])CC[NH2+]CCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)O,O=C(O)CCNCCNCCC(=O)O,O=C([O-])CC[NH2+]CC[NH2+]CCC(=O)[O-]	O=C([O-])CCNCCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)[O-]	mol33161	O=C(O)CCNCCNCCC(=O)O
9.60000038146973	QSARToolbox	-1	-2	O=C([O-])CCNCCNCCC(=O)O,O=C([O-])CCNCC[NH2+]CCC(=O)[O-]	O=C([O-])CCNCCNCCC(=O)[O-]	mol33161	O=C(O)CCNCCNCCC(=O)O
2.95	OCHEM	1	0	[NH3+]C(S)S	NC(S)S,[NH3+]C([S-])S	mol33162	NC(S)S
2.95000004768372	QSARToolbox	1	0	[NH3+]C(S)S	NC(S)S,[NH3+]C([S-])S	mol33162	NC(S)S
8.64	OCHEM	1	0	CC[NH2+]CCOC(c1ccccc1)c1ccccc1	CCNCCOC(c1ccccc1)c1ccccc1	mol33163	CCNCCOC(c1ccccc1)c1ccccc1
8.64000034332275	QSARToolbox	1	0	CC[NH2+]CCOC(c1ccccc1)c1ccccc1	CCNCCOC(c1ccccc1)c1ccccc1	mol33163	CCNCCOC(c1ccccc1)c1ccccc1
9.46	OCHEM	1	0	CC[NH+](CC)CC[C@H](OC(=O)Cc1ccccc1)c1ccccc1,CCN(CC)CC[C@H](OC(=[OH+])Cc1ccccc1)c1ccccc1	CCN(CC)CC[C@H](OC(=O)Cc1ccccc1)c1ccccc1	mol33164	CCN(CC)CCC(OC(=O)Cc1ccccc1)c1ccccc1
6.8	OCHEM	2	1	C[C@H](O)C[NH+](CCC[NH+](C)C)C[C@H](C)O	C[C@H](O)C[NH+](CCCN(C)C)C[C@H](C)O,C[C@H](O)CN(CCC[NH+](C)C)C[C@H](C)O	mol3168	CC(O)CN(CCCN(C)C)CC(C)O
8.9	OCHEM	1	0	C[C@H](O)C[NH+](CCCN(C)C)C[C@H](C)O,C[C@H](O)CN(CCC[NH+](C)C)C[C@H](C)O	C[C@H](O)CN(CCCN(C)C)C[C@H](C)O	mol3168	CC(O)CN(CCCN(C)C)CC(C)O
8.8	OCHEM	1	0	CC[C@@H](C)[NH+](C[C@H](C)O)C[C@H](C)O,CC[C@@H](C)N(C[C@H](C)O)C[C@H](C)[OH2+]	CC[C@@H](C)N(C[C@H](C)O)C[C@H](C)O	mol33165	CCC(C)N(CC(C)O)CC(C)O
8.8	OCHEM	1	0	CC[C@@](N)(C[OH2+])OC,CC[C@@]([NH3+])(CO)OC	CC[C@@](N)(CO)OC	mol33166	CCC(N)(CO)OC
8.80000019073486	QSARToolbox	1	0	CC[C@@](N)(C[OH2+])OC,CC[C@@]([NH3+])(CO)OC	CC[C@@](N)(CO)OC	mol33166	CCC(N)(CO)OC
10.64	OCHEM	1	0	CC[C@@H](C)C[NH3+]	CC[C@@H](C)CN	mol3212	CCC(C)CN
10.23	OCHEM	1	0	CCC[C@@H]([NH3+])C(C)C	CCC[C@@H](N)C(C)C	mol33167	CCCC(N)C(C)C
10.61	OCHEM	1	0	C[C@@H]1CCC[C@H]([NH3+])C1	C[C@@H]1CCC[C@H](N)C1	mol33168	CC1CCCC(N)C1
10.14	OCHEM	1	0	CCC[C@@H]1CCCC[C@H]1[NH3+]	CCC[C@@H]1CCCC[C@H]1N	mol33169	CCCC1CCCCC1N
9.85	OCHEM	1	0	C[NH2+][C@H]1CCCC[C@H]1Cl	CN[C@H]1CCCC[C@H]1Cl	mol3293	CNC1CCCCC1Cl
9.85000038146973	QSARToolbox	1	0	C[NH2+][C@H]1CCCC[C@H]1Cl	CN[C@H]1CCCC[C@H]1Cl	mol3293	CNC1CCCCC1Cl
11.1	OCHEM	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol33170	CCC(C)CNC1CCCCC1
11.1999998092651	QSARToolbox	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol33170	CCC(C)CNC1CCCCC1
11.8999996185303	QSARToolbox	1	0	CC[C@H](C)C[NH2+]C1CCCCC1	CC[C@H](C)CNC1CCCCC1	mol33170	CCC(C)CNC1CCCCC1
10.42	OCHEM	1	0	[NH3+][C@@H]1C=CCCC1	N[C@@H]1C=CCCC1	mol3300	NC1C=CCCC1
10.37	OCHEM	1	0	CC1=CCCC[C@H]1[NH3+]	CC1=CCCC[C@H]1N	mol3301	CC1=CCCCC1N
10.17	OCHEM	1	0	CC1(C)[C@H]2CC[C@]1(C[NH3+])CC2	CC1(C)[C@H]2CC[C@]1(CN)CC2	mol33171	CC1(C)C2CCC1(CN)CC2
-0.14	OCHEM	1	0	CC(=O)c1cc([N+](=O)[O-])ccc1[NH3+]	CC(=O)c1cc([N+](=O)[O-])ccc1N	mol33172	CC(=O)c1cc([N+](=O)[O-])ccc1N
-2.85	OCHEM	1	0	CC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	CC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol5973	CC(=O)c1ccc(N)c([N+](=O)[O-])c1
-2.84999990463257	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	CC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol5973	CC(=O)c1ccc(N)c([N+](=O)[O-])c1
-9.58	OCHEM	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	mol5999	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]
-10.855	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]	mol5999	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]
-6.12	OCHEM	1	0	[NH3+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol6010	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-6.16	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol6010	Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-9.7	OCHEM	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	mol6012	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
-11.105	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]	mol6012	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
-2.98	OCHEM	1	0	[NH3+]c1c(Br)cc(Br)cc1[N+](=O)[O-]	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]	mol6021	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
-2.98000001907349	QSARToolbox	1	0	[NH3+]c1c(Br)cc(Br)cc1[N+](=O)[O-]	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]	mol6021	Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
2.93	OCHEM	1	0	CC(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol33173	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
2.9300000667572	QSARToolbox	1	0	CC(C)c1cc([NH3+])cc(C(C)(C)C)c1[N+](=O)[O-]	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]	mol33173	CC(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-]
0.35	OCHEM	1	0	CSc1ccc(Cl)c([NH3+])c1Cl	CSc1ccc(Cl)c(N)c1Cl	mol33174	CSc1ccc(Cl)c(N)c1Cl
-1.74	OCHEM	1	0	[NH3+]c1cc(Cl)c([N+](=O)[O-])cc1Cl	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl	mol6024	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
-1.78	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c([N+](=O)[O-])cc1Cl	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl	mol6024	Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
7.96	OCHEM	1	0	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	CCN(CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH3+])cc1	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
8.0	AttenGpKa training set	1	0	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	CCN(CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
4.11	OCHEM	1	0	CC[NH+](CC)c1ccc(N=O)cc1	CCN(CC)c1ccc(N=O)cc1	mol3342	CCN(CC)c1ccc(N=O)cc1
4.1100001335144	QSARToolbox	1	0	CC[NH+](CC)c1ccc(N=O)cc1	CCN(CC)c1ccc(N=O)cc1	mol3342	CCN(CC)c1ccc(N=O)cc1
6.3	OCHEM	1	0	CCCC(C)(C)[NH2+]c1ccccc1	CCCC(C)(C)Nc1ccccc1	mol3354	CCCC(C)(C)Nc1ccccc1
6.30000019073486	QSARToolbox	1	0	CCCC(C)(C)[NH2+]c1ccccc1	CCCC(C)(C)Nc1ccccc1	mol3354	CCCC(C)(C)Nc1ccccc1
9.0	OCHEM	0	-1	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	Nc1ccc([O-])cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
1.20000004768372	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1[N+](=O)[O-]	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
9.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	Nc1ccc([O-])cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
9.04	AttenGpKa training set	0	-1	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	Nc1ccc([O-])cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
1.2	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1[N+](=O)[O-]	[NH3+]c1ccc([O-])cc1[N+](=O)[O-],Nc1ccc(O)cc1[N+](=O)[O-]	mol6048	Nc1ccc(O)cc1[N+](=O)[O-]
-2.59	OCHEM	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-2.60999989509583	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-2.5699999332428	QSARToolbox	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-2.61	AttenGpKa training set	1	0	COC(=O)c1ccc([NH3+])c([N+](=O)[O-])c1	COC(=O)c1ccc(N)c([N+](=O)[O-])c1	mol6052	COC(=O)c1ccc(N)c([N+](=O)[O-])c1
-4.46	OCHEM	1	0	CSc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol6059	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.46000003814697	QSARToolbox	1	0	CSc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol6059	CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
2.99	OCHEM	1	0	[NH3+]c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	mol33175	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
2.99000000953674	QSARToolbox	1	0	[NH3+]c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1	mol33175	Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
-2.28	OCHEM	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
-2.25	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
-2.30999994277954	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
-2.435	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	mol6067	Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
4.17	OCHEM	1	0	CCC[NH+](CCC)c1ccc(N=O)cc1	CCCN(CCC)c1ccc(N=O)cc1	mol3369	CCCN(CCC)c1ccc(N=O)cc1
4.17000007629395	QSARToolbox	1	0	CCC[NH+](CCC)c1ccc(N=O)cc1	CCCN(CCC)c1ccc(N=O)cc1	mol3369	CCCN(CCC)c1ccc(N=O)cc1
2.9	OCHEM	1	0	N#CSc1ccc([NH3+])cc1	N#CSc1ccc(N)cc1	mol6072	N#CSc1ccc(N)cc1
2.27	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccc(C(C)(C)C)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(C(C)(C)C)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(C(C)(C)C)cc2)cc1	mol33176	CN(C)c1ccc(N=Nc2ccc(C(C)(C)C)cc2)cc1
2.64	OCHEM	2	1	C[NH+](C)c1ccc([NH+]=Nc2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(C(O)=[OH+])c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(C(O)=[OH+])c2)cc1,CN(C)c1ccc([NH+]=[NH+]c2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc([NH+]=[NH+]c2cccc(C(=O)[O-])c2)cc1,C[NH+](C)c1ccc(N=[NH+]c2cccc(C(=O)O)c2)cc1,CN(C)c1ccc([NH+]=Nc2cccc(C(O)=[OH+])c2)cc1	CN(C)c1ccc([NH+]=Nc2cccc(C(=O)O)c2)cc1,C[NH+](C)c1ccc([NH+]=Nc2cccc(C(=O)[O-])c2)cc1,CN(C)c1ccc([NH+]=[NH+]c2cccc(C(=O)[O-])c2)cc1,CN(C)c1ccc(N=Nc2cccc(C(O)=[OH+])c2)cc1,C[NH+](C)c1ccc(N=[NH+]c2cccc(C(=O)[O-])c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(C(=O)O)c2)cc1	mol33177	CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1
2.35	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccc(C(=O)[O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc(C(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(C(O)=[OH+])cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(C(=O)O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(C(=O)O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(C(=O)[O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(C(=O)[O-])cc2)cc1	mol33178	CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1
2.0	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccc(Cl)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(Cl)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(Cl)cc2)cc1	mol33179	CN(C)c1ccc(N=Nc2ccc(Cl)cc2)cc1
3.4	OCHEM	1	0	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
8.6	OCHEM	0	-1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
8.60000038146973	QSARToolbox	0	-1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
3.40000009536743	QSARToolbox	1	0	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
-1.80999994277954	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,C[NH+](C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
2.95000004768372	QSARToolbox	1	0	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
-2.29999995231628	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,C[NH+](C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1	CN(C)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(O)cc2)cc1	mol33180	CN(C)c1ccc(N=Nc2ccc(O)cc2)cc1
2.06	OCHEM	1	0	CN(C)c1ccc(N=[NH+]c2ccc(I)cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(I)cc2)cc1	CN(C)c1ccc(N=Nc2ccc(I)cc2)cc1	mol33181	CN(C)c1ccc(N=Nc2ccc(I)cc2)cc1
2.6	OCHEM	1	0	COC(=[OH+])c1ccc(N=Nc2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,COC(=O)c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1	mol33182	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
2.59999990463257	QSARToolbox	1	0	COC(=[OH+])c1ccc(N=Nc2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,COC(=O)c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1	mol33182	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
-3.09999990463257	QSARToolbox	3	2	COC(=O)c1ccc([NH+]=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1	COC(=[OH+])c1ccc([NH+]=Nc2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc([NH+]=[NH+]c2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc(N=[NH+]c2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,COC(=[OH+])c1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1,COC(=O)c1ccc([NH+]=Nc2ccc([NH+](C)C)cc2)cc1	mol33182	COC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
2.31	OCHEM	1	0	Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1,Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1	mol33183	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1
1.81	OCHEM	1	0	C[NH+](C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc([N+](=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1	mol33184	CN(C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
2.03	OCHEM	1	0	C[NH2+]c1ccc(N=N)cc1SC,CNc1ccc(N=[NH2+])cc1SC	CNc1ccc(N=N)cc1SC	mol33185	CNc1ccc(N=N)cc1SC
2.29999995231628	QSARToolbox	1	0	C[NH2+]c1ccc(N=N)cc1SC,CNc1ccc(N=[NH2+])cc1SC	CNc1ccc(N=N)cc1SC	mol33185	CNc1ccc(N=N)cc1SC
2.94	OCHEM	1	0	C[NH2+]c1ccc(N=N)cc1C,CNc1ccc(N=[NH2+])cc1C	CNc1ccc(N=N)cc1C	mol33186	CNc1ccc(N=N)cc1C
2.94000005722046	QSARToolbox	1	0	C[NH2+]c1ccc(N=N)cc1C,CNc1ccc(N=[NH2+])cc1C	CNc1ccc(N=N)cc1C	mol33186	CNc1ccc(N=N)cc1C
10.08	OCHEM	1	0	C[C@@H](CC[NH3+])c1ccccc1	C[C@@H](CCN)c1ccccc1	mol33187	CC(CCN)c1ccccc1
8.85	OCHEM	2	1	CCC(C[NH+](C)C)(C[NH+](C)C)OC(=O)c1ccccc1	CCC(CN(C)C)(C[NH+](C)C)OC(=O)c1ccccc1	mol5154	CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1
6.95	OCHEM	1	0	C[NH+](CCC#N)CCCc1ccccc1,CN(CCC#[NH+])CCCc1ccccc1	CN(CCC#N)CCCc1ccccc1	mol33188	CN(CCC#N)CCCc1ccccc1
10.5	OCHEM	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
8.5	OCHEM	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
9.94999980926514	QSARToolbox	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
10.02	AttenGpKa training set	0	-1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	CNC[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c([O-])c1,CNC[C@H](O)c1ccc([O-])c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
8.55	AttenGpKa training set	1	0	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	C[NH2+]C[C@H](O)c1ccc(O)c([O-])c1,C[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CNC[C@H](O)c1ccc(O)c(O)c1	mol24288	CNCC(O)c1ccc(O)c(O)c1
9.1	OCHEM	1	0	C[NH+]1CCCCC(=O)[C@@H](O)CCCC1	CN1CCCCC(=O)[C@@H](O)CCCC1	mol3553	CN1CCCCC(=O)C(O)CCCC1
7.47	OCHEM	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=[OH+])CCC1,C[C@@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCC(=O)CCC1	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1	mol33189	CC(C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1
7.46999979019165	QSARToolbox	1	0	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=[OH+])CCC1,C[C@@H](C=C(c1cccs1)c1cccs1)[NH+]1CCCC(=O)CCC1	C[C@@H](C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1	mol33189	CC(C=C(c1cccs1)c1cccs1)N1CCCC(=O)CCC1
9.2	OCHEM	1	0	CC[NH+]1CCCC(=O)[C@H](O)CCC1	CCN1CCCC(=O)[C@H](O)CCC1	mol3559	CCN1CCCC(=O)C(O)CCC1
9.2	OCHEM	1	0	C[NH+]1CCCC(=O)[C@H](O)CCC1	CN1CCCC(=O)[C@H](O)CCC1	mol3561	CN1CCCC(=O)C(O)CCC1
9.58	OCHEM	1	0	C[C@H]1CCCC[NH+]1CCCOc1ccccc1	C[C@H]1CCCCN1CCCOc1ccccc1	mol33190	CC1CCCCN1CCCOc1ccccc1
9.57999992370606	QSARToolbox	1	0	C[C@H]1CCCC[NH+]1CCCOc1ccccc1	C[C@H]1CCCCN1CCCOc1ccccc1	mol33190	CC1CCCCN1CCCOc1ccccc1
9.54	OCHEM	1	0	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)N1	mol33191	CC1CC(Oc2ccccc2)CC(C)(C)N1
9.53999996185303	QSARToolbox	1	0	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)[NH2+]1	C[C@@H]1C[C@H](Oc2ccccc2)CC(C)(C)N1	mol33191	CC1CC(Oc2ccccc2)CC(C)(C)N1
10.7	OCHEM	1	0	C[C@H]1CC[NH2+][C@H](C)C1	C[C@H]1CCN[C@H](C)C1	mol24497	CC1CCNC(C)C1
8.15	OCHEM	1	0	CCC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CCC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol33192	CCC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
8.14999961853027	QSARToolbox	1	0	CCC1CC[NH+]([C@H](C)C=C(c2cccs2)c2cccs2)CC1	CCC1CCN([C@H](C)C=C(c2cccs2)c2cccs2)CC1	mol33192	CCC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1
9.95	OCHEM	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
9.94999980926514	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
7.90000009536743	QSARToolbox	2	1	[NH3+][C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	[NH3+][C@H]1CCCC[C@H]1CCCN1CCCCC1,N[C@H]1CCCC[C@H]1CCC[NH+]1CCCCC1	mol33193	NC1CCCCC1CCCN1CCCCC1
10.23	OCHEM	1	0	C[C@H]1CC[NH+](C)[C@@H](C)C1	C[C@H]1CCN(C)[C@@H](C)C1	mol33194	CC1CCN(C)C(C)C1
9.995	OCHEM	1	0	C[C@H]1C[C@H](C)C[NH+](C)C1	C[C@H]1C[C@H](C)CN(C)C1	mol33195	CC1CC(C)CN(C)C1
9.5	OCHEM	1	0	c1ccc(C[NH+]2CCCCC2)cc1	c1ccc(CN2CCCCC2)cc1	mol24281	c1ccc(CN2CCCCC2)cc1
9.35	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCCCC2)cc1	c1ccc(CN2CCCCC2)cc1	mol24281	c1ccc(CN2CCCCC2)cc1
4.8	OCHEM	1	0	N#CC[NH+]1CCCC1	N#CCN1CCCC1	mol3877	N#CCN1CCCC1
9.439	OCHEM	1	0	CCN1CCC[C@@H]1[NH+](C)C,CC[NH+]1CCC[C@@H]1N(C)C	CCN1CCC[C@@H]1N(C)C	mol33196	CCN1CCCC1N(C)C
9.43900012969971	QSARToolbox	1	0	CCN1CCC[C@@H]1[NH+](C)C,CC[NH+]1CCC[C@@H]1N(C)C	CCN1CCC[C@@H]1N(C)C	mol33196	CCN1CCCC1N(C)C
5.97700023651123	QSARToolbox	2	1	CC[NH+]1CCC[C@@H]1[NH+](C)C	CCN1CCC[C@@H]1[NH+](C)C,CC[NH+]1CCC[C@@H]1N(C)C	mol33196	CCN1CCCC1N(C)C
10.6	OCHEM	1	0	CC[C@H]1CCC[NH2+]1	CC[C@H]1CCCN1	mol3882	CCC1CCCN1
10.43	AttenGpKa training set	1	0	CC[C@H]1CCC[NH2+]1	CC[C@H]1CCCN1	mol3882	CCC1CCCN1
9.6	OCHEM	1	0	C[C@@H]1C[NH+](C)C[C@@H]1C	C[C@@H]1CN(C)C[C@@H]1C	mol33197	CC1CN(C)CC1C
8.21	OCHEM	1	0	Cc1ccc(C(c2ccc(C)cc2)N2CC[NH+](C)CC2)cc1,Cc1ccc(C(c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1	mol33198	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1
8.21000003814697	QSARToolbox	1	0	Cc1ccc(C(c2ccc(C)cc2)N2CC[NH+](C)CC2)cc1,Cc1ccc(C(c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1	mol33198	Cc1ccc(C(c2ccc(C)cc2)N2CCN(C)CC2)cc1
0.44	OCHEM	1	0	[NH3+]c1cccc2c1C(=O)c1ccccc1C2=O,Nc1cccc2c1C(=[OH+])c1ccccc1C2=O,Nc1cccc2c1C(=O)c1ccccc1C2=[OH+]	Nc1cccc2c1C(=O)c1ccccc1C2=O	mol33199	Nc1cccc2c1C(=O)c1ccccc1C2=O
0.56	OCHEM	1	0	CNc1cccc2c1C(=O)c1ccccc1C2=[OH+],CNc1cccc2c1C(=[OH+])c1ccccc1C2=O,C[NH2+]c1cccc2c1C(=O)c1ccccc1C2=O	CNc1cccc2c1C(=O)c1ccccc1C2=O	mol33200	CNc1cccc2c1C(=O)c1ccccc1C2=O
1.28	OCHEM	1	0	Nc1ccc([NH3+])c2c1C(=O)c1ccccc1C2=O,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=[OH+]	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	mol33201	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
1.8	OCHEM	1	0	CNc1ccc([NH2+]C)c2c1C(=O)c1ccccc1C2=O,CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=[OH+]	CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O	mol33202	CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
0.97	OCHEM	1	0	O=C1c2ccccc2C(=[OH+])c2c(NCCO)ccc(NCCO)c21,O=C1c2ccccc2C(=O)c2c([NH2+]CCO)ccc(NCCO)c21,O=C1c2ccccc2C(=O)c2c(NCC[OH2+])ccc(NCCO)c21	O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21	mol33203	O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21
12.5	OCHEM	0	-1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	[N-]=C(N)c1ccc(O)cc1,N=C([NH-])c1ccc(O)cc1,N=C(N)c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
12.6899995803833	QSARToolbox	0	-1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	[N-]=C(N)c1ccc(O)cc1,N=C([NH-])c1ccc(O)cc1,N=C(N)c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
7.95	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc(O)cc1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
12.7	AttenGpKa training set	0	-1	N=C(N)c1ccc(O)cc1,NC(=[NH2+])c1ccc([O-])cc1	[N-]=C(N)c1ccc(O)cc1,N=C([NH-])c1ccc(O)cc1,N=C(N)c1ccc([O-])cc1	mol28020	N=C(N)c1ccc(O)cc1
10.9	OCHEM	0	-1	NC(=[NH2+])c1ccc(C(=O)[O-])cc1,N=C(N)c1ccc(C(=O)O)cc1	[N-]=C(N)c1ccc(C(=O)O)cc1,N=C([NH-])c1ccc(C(=O)O)cc1,N=C(N)c1ccc(C(=O)[O-])cc1	mol33204	N=C(N)c1ccc(C(=O)O)cc1
11.8	OCHEM	1	0	COc1ccc(C(N)=[NH2+])cc1	COc1ccc(C(=N)N)cc1	mol33205	COc1ccc(C(=N)N)cc1
11.5900001525879	QSARToolbox	1	0	COc1ccc(C(N)=[NH2+])cc1	COc1ccc(C(=N)N)cc1	mol33205	COc1ccc(C(=N)N)cc1
9.58	OCHEM	1	0	NC(=[NH2+])c1ccc([N+](=O)[O-])cc1	N=C(N)c1ccc([N+](=O)[O-])cc1	mol33206	N=C(N)c1ccc([N+](=O)[O-])cc1
10.1400003433228	QSARToolbox	1	0	NC(=[NH2+])c1ccc([N+](=O)[O-])cc1	N=C(N)c1ccc([N+](=O)[O-])cc1	mol33206	N=C(N)c1ccc([N+](=O)[O-])cc1
8.3	OCHEM	0	-1	COc1cc(C(=[NH2+])c2ccccc2)ccc1[O-],COc1cc(C(=N)c2ccccc2)ccc1O	COc1cc(C(=N)c2ccccc2)ccc1[O-]	mol33207	COc1cc(C(=N)c2ccccc2)ccc1O
6.1	OCHEM	1	0	COC(=[NH2+])c1ccccc1	COC(=N)c1ccccc1	mol27935	COC(=N)c1ccccc1
5.6	AttenGpKa training set	1	0	COC(=[NH2+])c1ccccc1	COC(=N)c1ccccc1	mol27935	COC(=N)c1ccccc1
11.0	OCHEM	1	0	N=C(NC(N)=[NH2+])Nc1ccc2cc3ccccc3cc2c1,N=C(N)NC(=[NH2+])Nc1ccc2cc3ccccc3cc2c1	N=C(N)NC(=N)Nc1ccc2cc3ccccc3cc2c1	mol33208	N=C(N)NC(=N)Nc1ccc2cc3ccccc3cc2c1
10.4	OCHEM	1	0	N=C(NC(N)=[NH2+])Nc1ccc2cc3ccccc3cc2c1,N=C(N)NC(=[NH2+])Nc1ccc2cc3ccccc3cc2c1	N=C(N)NC(=N)Nc1ccc2cc3ccccc3cc2c1	mol33208	N=C(N)NC(=N)Nc1ccc2cc3ccccc3cc2c1
11.66	OCHEM	1	0	CCN(CC)C(=N)NC(N)=[NH2+],CCN(CC)C(=[NH2+])NC(=N)N	CCN(CC)C(=N)NC(=N)N	mol33215	CCN(CC)C(=N)NC(=N)N
11.5	OCHEM	-1	-2	[N-]=C(NCCNC(=N)NC(=N)N)NC(=N)N,N=C([NH-])NC(=N)NCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCNC(=N)NC(=N)N,N=C(N)NC(=N)[N-]CCNC(=N)NC(=N)N	[N-]=C(N)NC(=N)NCCNC(=N)NC(=[N-])N,[N-]=C(NCCNC(=N)NC(=N)N)NC(=N)[NH-],[N-]=C(N)NC(=N)[N-]CCNC(=N)NC(=N)N,[N-]=C(NCCNC(=N)[N-]C(=N)N)NC(=N)N,N=C(N)NC(=N)[N-]CC[N-]C(=N)NC(=N)N,[N-]=C([N-]C(=N)N)NCCNC(=N)NC(=N)N,[N-]=C(N)[N-]C(=N)NCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCNC(=N)[N-]C(=N)N,[N-]=C(N)NC(=N)NCCNC(=N)[N-]C(=N)N,[N-]=C(NCCNC(=[N-])NC(=N)N)NC(=N)N,N=C([NH-])[N-]C(=N)NCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCNC(=[N-])NC(=N)N,[N-]=C([N-]CCNC(=N)NC(=N)N)NC(=N)N,N=C(N)[N-]C(=N)NCCNC(=N)NC(=N)[NH-],[N-]=C(NCC[N-]C(=N)NC(=N)N)NC(=N)N,[N-]=C(N)NC(=[N-])NCCNC(=N)NC(=N)N,N=C([NH-])NC(=N)NCC[N-]C(=N)NC(=N)N,N=C([NH-])NC(=N)[N-]CCNC(=N)NC(=N)N,[N-]=C([NH-])NC(=N)NCCNC(=N)NC(=N)N,[N-]=C(NCCNC(=N)NC(=N)[NH-])NC(=N)N,N=C(N)[N-]C(=N)[N-]CCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCC[N-]C(=N)NC(=N)N,N=C([NH-])NC(=N)NCCNC(=N)NC(=N)[NH-],[N-]=C(N)NC(=N)NCCNC(=N)NC(=N)[NH-],[N-]=C(N)NC(=N)NCC[N-]C(=N)NC(=N)N	mol33216	N=C(N)NC(=N)NCCNC(=N)NC(=N)N
2.6	OCHEM	4	3	NC(=[NH2+])NC(=[NH2+])NCCNC(=[NH2+])NC(N)=[NH2+]	N=C(NCCNC(=[NH2+])NC(N)=[NH2+])NC(N)=[NH2+],N=C(N)NC(=[NH2+])NCCNC(=[NH2+])NC(N)=[NH2+]	mol33216	N=C(N)NC(=N)NCCNC(=N)NC(=N)N
11.47	OCHEM	0	-1	CCN=C(N)NC(=N)N	CCN=C(N)NC(=[N-])N,CCN=C(N)[N-]C(=N)N,CCN=C([NH-])NC(=N)N,CCN=C(N)NC(=N)[NH-]	mol33217	CCN=C(N)NC(=N)N
3.08	OCHEM	2	1	CC[NH+]=C(N)NC(N)=[NH2+]	CCN=C(N)NC(N)=[NH2+],CC[NH+]=C(N)NC(=N)N	mol33217	CCN=C(N)NC(=N)N
3.07999992370605	QSARToolbox	2	1	CC[NH+]=C(N)NC(N)=[NH2+]	CCN=C(N)NC(N)=[NH2+],CC[NH+]=C(N)NC(=N)N	mol33217	CCN=C(N)NC(=N)N
11.44	OCHEM	0	-1	CCCCCCN=C(N)NC(=N)N	CCCCCCN=C(N)NC(=[N-])N,CCCCCCN=C(N)[N-]C(=N)N,CCCCCCN=C([NH-])NC(=N)N,CCCCCCN=C(N)NC(=N)[NH-]	mol33218	CCCCCCN=C(N)NC(=N)N
3.3	OCHEM	2	1	CCCCCC[NH+]=C(N)NC(N)=[NH2+]	CCCCCCN=C(N)NC(N)=[NH2+],CCCCCC[NH+]=C(N)NC(=N)N	mol33218	CCCCCCN=C(N)NC(=N)N
11.0	OCHEM	0	-1	CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1	CC(C)NC(=[N-])NC(=N)Nc1ccc(I)cc1,CC(C)NC(=N)NC(=[N-])Nc1ccc(I)cc1	mol5784	CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1
11.35	OCHEM	0	-1	CC(C)N=C(N)NC(=N)N	CC(C)N=C(N)NC(=N)[NH-],CC(C)N=C([NH-])NC(=N)N,CC(C)N=C(N)NC(=[N-])N,CC(C)N=C(N)[N-]C(=N)N	mol33219	CC(C)N=C(N)NC(=N)N
3.1	OCHEM	2	1	CC(C)[NH+]=C(N)NC(N)=[NH2+]	CC(C)[NH+]=C(N)NC(=N)N,CC(C)N=C(N)NC(N)=[NH2+]	mol33219	CC(C)N=C(N)NC(=N)N
11.42	OCHEM	0	-1	CN=C(N)NC(=N)N	CN=C(N)NC(=N)[NH-],CN=C(N)NC(=[N-])N,CN=C(N)[N-]C(=N)N,CN=C([NH-])NC(=N)N	mol33220	CN=C(N)NC(=N)N
3.0	OCHEM	2	1	C[NH+]=C(N)NC(N)=[NH2+]	C[NH+]=C(N)NC(=N)N,CN=C(N)NC(N)=[NH2+]	mol33220	CN=C(N)NC(=N)N
2.99000000953674	QSARToolbox	2	1	C[NH+]=C(N)NC(N)=[NH2+]	C[NH+]=C(N)NC(=N)N,CN=C(N)NC(N)=[NH2+]	mol33220	CN=C(N)NC(=N)N
10.7	OCHEM	1	0	NC(=[NH2+])NC(N)=Nc1ccc2ccccc2c1,N=C(N)NC(N)=[NH+]c1ccc2ccccc2c1	N=C(N)NC(N)=Nc1ccc2ccccc2c1	mol33222	N=C(N)NC(N)=Nc1ccc2ccccc2c1
11.35	OCHEM	0	-1	CCCN=C(N)NC(=N)N	CCCN=C(N)NC(=[N-])N,CCCN=C(N)[N-]C(=N)N,CCCN=C([NH-])NC(=N)N,CCCN=C(N)NC(=N)[NH-]	mol33223	CCCN=C(N)NC(=N)N
3.1	OCHEM	2	1	CCC[NH+]=C(N)NC(N)=[NH2+]	CCC[NH+]=C(N)NC(=N)N,CCCN=C(N)NC(N)=[NH2+]	mol33223	CCCN=C(N)NC(=N)N
8.26	OCHEM	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
7.6	Baltruschat ChEMBL	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
8.32999992370606	QSARToolbox	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
8.33	AttenGpKa training set	1	0	CC(=O)NC(N)=[NH2+]	CC(=O)NC(=N)N	mol16167	CC(=O)NC(=N)N
3.0	OCHEM	2	1	NC(=[NH2+])N[NH3+]	N=C(N)N[NH3+],NNC(N)=[NH2+]	mol27997	N=C(N)NN
11.04	AttenGpKa training set	1	0	N=C(N)N[NH3+],NNC(N)=[NH2+]	N=C(N)NN	mol27997	N=C(N)NN
11.0	OCHEM	1	0	NC(N)=[NH+]c1ccc2cc3ccccc3cc2c1	NC(N)=Nc1ccc2cc3ccccc3cc2c1	mol33224	NC(N)=Nc1ccc2cc3ccccc3cc2c1
13.9	OCHEM	0	-1	CNC(=N)NC	C[N-]C(=N)NC,CNC(=[N-])NC	mol27998	CNC(=N)NC
13.6	AttenGpKa training set	1	0	CNC(=[NH2+])NC	CNC(=N)NC	mol27998	CNC(=N)NC
-0.9	OCHEM	1	0	CNC(N)=[NH+][N+](=O)[O-]	CNC(N)=N[N+](=O)[O-]	mol8801	CNC(N)=N[N+](=O)[O-]
12.4	AttenGpKa training set	0	-1	CNC(N)=N[N+](=O)[O-]	CNC([NH-])=N[N+](=O)[O-],C[N-]C(N)=N[N+](=O)[O-]	mol8801	CNC(N)=N[N+](=O)[O-]
10.7	OCHEM	1	0	NC(N)=[NH+]c1ccc2ccccc2c1	NC(N)=Nc1ccc2ccccc2c1	mol33225	NC(N)=Nc1ccc2ccccc2c1
2.13	OCHEM	2	1	""	NC(=[NH2+])NN=O	mol28001	N=C(N)NN=O
2.1	AttenGpKa training set	2	1	""	NC(=[NH2+])NN=O	mol28001	N=C(N)NN=O
11.7	AttenGpKa training set	-1	-2	[N-]=C(N)NN=O,N=C(N)[N-]N=O,N=C([NH-])NN=O	[N-]=C(N)[N-]N=O,[N-]=C([NH-])NN=O,N=C([NH-])[N-]N=O	mol28001	N=C(N)NN=O
-0.4	OCHEM	1	0	N#CNC(N)=[NH2+]	N#CNC(=N)N	mol20570	N#CNC(=N)N
-0.82	OCHEM	1	0	CNC(=[NH+][N+](=O)[O-])N(C)C	CNC(=N[N+](=O)[O-])N(C)C	mol33226	CNC(=N[N+](=O)[O-])N(C)C
8.85	OCHEM	0	-1	O=[SH](=O)c1cc(O)cc2[nH]ncc12,O=[SH](=O)c1cc([O-])cc2[nH][nH+]cc12	O=[SH](=O)c1cc([O-])cc2[nH]ncc12,O=[SH](=O)c1cc(O)cc2[n-]ncc12	mol33227	O=[SH](=O)c1cc(O)cc2[nH]ncc12
7.6	OCHEM	0	-1	O=[SH](=O)c1ccc(O)c2[nH]ncc12,O=[SH](=O)c1ccc([O-])c2[nH][nH+]cc12	O=[SH](=O)c1ccc([O-])c2[nH]ncc12,O=[SH](=O)c1ccc(O)c2[n-]ncc12	mol33228	O=[SH](=O)c1ccc(O)c2[nH]ncc12
8.0	OCHEM	0	-1	O=[SH](=O)c1cc(O)c2[nH]ncc2c1,O=[SH](=O)c1cc([O-])c2[nH][nH+]cc2c1	O=[SH](=O)c1cc([O-])c2[nH]ncc2c1,O=[SH](=O)c1cc(O)c2[n-]ncc2c1	mol33229	O=[SH](=O)c1cc(O)c2[nH]ncc2c1
8.1	OCHEM	0	-1	O=[SH](=O)c1cc(O)cc2cn[nH]c12,O=[SH](=O)c1cc([O-])cc2c[nH+][nH]c12	O=[SH](=O)c1cc([O-])cc2cn[nH]c12,O=[SH](=O)c1cc(O)cc2cn[n-]c12	mol33230	O=[SH](=O)c1cc(O)cc2cn[nH]c12
1.8	OCHEM	2	1	N[C@H]1C[C@@H](C(O)=[OH+])N[C@@H](C(O)=[OH+])C1,[NH3+][C@H]1C[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)C1,[NH3+][C@H]1C[C@@H](C(=O)O)N[C@@H](C(O)=[OH+])C1,N[C@H]1C[C@@H](C(=O)O)[NH2+][C@@H](C(O)=[OH+])C1	[NH3+][C@H]1C[C@@H](C(=O)O)[NH2+][C@@H](C(=O)[O-])C1,N[C@H]1C[C@@H](C(=O)O)N[C@@H](C(O)=[OH+])C1,[NH3+][C@H]1C[C@@H](C(=O)O)N[C@@H](C(=O)O)C1,N[C@H]1C[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)C1	mol33231	NC1CC(C(=O)O)NC(C(=O)O)C1
2.4	OCHEM	2	1	[NH3+][C@H]1NCCC[C@@H]1C(O)=[OH+],N[C@H]1[NH2+]CCC[C@@H]1C(O)=[OH+],[NH3+][C@H]1[NH2+]CCC[C@@H]1C(=O)O	N[C@H]1NCCC[C@@H]1C(O)=[OH+],N[C@H]1[NH2+]CCC[C@@H]1C(=O)O,[NH3+][C@H]1[NH2+]CCC[C@@H]1C(=O)[O-],[NH3+][C@H]1NCCC[C@@H]1C(=O)O	mol33232	NC1NCCCC1C(=O)O
1.5	OCHEM	2	1	N[C@@H]1CCC[NH2+][C@H]1C(O)=[OH+],[NH3+][C@@H]1CCC[NH2+][C@H]1C(=O)O,[NH3+][C@@H]1CCCN[C@H]1C(O)=[OH+]	[NH3+][C@@H]1CCC[NH2+][C@H]1C(=O)[O-],[NH3+][C@@H]1CCCN[C@H]1C(=O)O,N[C@@H]1CCC[NH2+][C@H]1C(=O)O,N[C@@H]1CCCN[C@H]1C(O)=[OH+]	mol33233	NC1CCCNC1C(=O)O
1.17	OCHEM	1	0	[NH3+]c1cc(Cl)nc(Cl)c1,Nc1cc(Cl)[nH+]c(Cl)c1	Nc1cc(Cl)nc(Cl)c1	mol6356	Nc1cc(Cl)nc(Cl)c1
3.84	OCHEM	2	1	[NH3+][C@@H]1C[NH2+]CC[C@H]1O,[NH3+][C@@H]1CNCC[C@H]1[OH2+],N[C@@H]1C[NH2+]CC[C@H]1[OH2+]	N[C@@H]1CNCC[C@H]1[OH2+],N[C@@H]1C[NH2+]CC[C@H]1O,[NH3+][C@@H]1CNCC[C@H]1O	mol33234	NC1CNCCC1O
2.47	OCHEM	2	1	[NH3+]c1ccc([C@@H]2CCCC[NH2+]2)cc1	Nc1ccc([C@@H]2CCCC[NH2+]2)cc1,[NH3+]c1ccc([C@@H]2CCCCN2)cc1	mol33236	Nc1ccc(C2CCCCN2)cc1
2.75	OCHEM	2	1	[NH3+]c1ccc(C2CC[NH2+]CC2)cc1	Nc1ccc(C2CC[NH2+]CC2)cc1,[NH3+]c1ccc(C2CCNCC2)cc1	mol33237	Nc1ccc(C2CCNCC2)cc1
5.7	OCHEM	1	0	Nc1ccc(-c2cccc[nH+]2)cc1,[NH3+]c1ccc(-c2ccccn2)cc1	Nc1ccc(-c2ccccn2)cc1	mol3617	Nc1ccc(-c2ccccn2)cc1
2.47	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2cccc[nH+]2)cc1	Nc1ccc(-c2cccc[nH+]2)cc1,[NH3+]c1ccc(-c2ccccn2)cc1	mol3617	Nc1ccc(-c2ccccn2)cc1
6.26	OCHEM	1	0	Nc1ccc(-c2cc[nH+]cc2)cc1,[NH3+]c1ccc(-c2ccncc2)cc1	Nc1ccc(-c2ccncc2)cc1	mol3618	Nc1ccc(-c2ccncc2)cc1
1.755	OCHEM	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	mol19441	O=C(O)C1CCNCC1
10.5	Baltruschat ChEMBL	0	-1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	O=C([O-])C1CCNCC1	mol19441	O=C(O)C1CCNCC1
3.8	Baltruschat ChEMBL	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	mol19441	O=C(O)C1CCNCC1
3.86	AttenGpKa training set	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	mol19441	O=C(O)C1CCNCC1
10.33	AttenGpKa training set	0	-1	O=C([O-])C1CC[NH2+]CC1,O=C(O)C1CCNCC1	O=C([O-])C1CCNCC1	mol19441	O=C(O)C1CCNCC1
6.84	OCHEM	0	-1	Oc1ccnc(Cl)c1,[O-]c1cc[nH+]c(Cl)c1	[O-]c1ccnc(Cl)c1	mol6400	Oc1ccnc(Cl)c1
2.70000004768372	QSARToolbox	1	0	Oc1cc[nH+]c(Cl)c1	Oc1ccnc(Cl)c1,[O-]c1cc[nH+]c(Cl)c1	mol6400	Oc1ccnc(Cl)c1
6.84000015258789	QSARToolbox	0	-1	Oc1ccnc(Cl)c1,[O-]c1cc[nH+]c(Cl)c1	[O-]c1ccnc(Cl)c1	mol6400	Oc1ccnc(Cl)c1
1.93	OCHEM	1	0	COc1cc[nH+]c(Cl)c1	COc1ccnc(Cl)c1	mol6401	COc1ccnc(Cl)c1
1.92999994754791	QSARToolbox	1	0	COc1cc[nH+]c(Cl)c1	COc1ccnc(Cl)c1	mol6401	COc1ccnc(Cl)c1
-0.13	OCHEM	1	0	COc1cccc(Cl)[nH+]1	COc1cccc(Cl)n1	mol6402	COc1cccc(Cl)n1
-0.129999995231628	QSARToolbox	1	0	COc1cccc(Cl)[nH+]1	COc1cccc(Cl)n1	mol6402	COc1cccc(Cl)n1
9.37	OCHEM	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
3.2	OCHEM	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
9.42000007629395	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
9.36999988555908	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
2.47000002861023	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
3.21000003814697	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1,C(CN1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
5.66	OCHEM	1	0	Clc1ccc(C=Cc2cc[nH+]cc2)cc1	Clc1ccc(C=Cc2ccncc2)cc1	mol33241	Clc1ccc(C=Cc2ccncc2)cc1
-1.5	OCHEM	1	0	COc1[nH+]cc(Br)cc1Br	COc1ncc(Br)cc1Br	mol6413	COc1ncc(Br)cc1Br
4.12	OCHEM	0	-1	CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)n1,CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)[nH+]1	CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)n1	mol33242	CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)n1
2.43	OCHEM	1	0	O=C(O)[C@@H]1CCC[NH2+][C@H]1C(=O)O,O=C(O)[C@@H]1NCCC[C@H]1C(O)=[OH+],O=C(O)[C@@H]1CCCN[C@H]1C(O)=[OH+]	O=C(O)[C@@H]1CCCN[C@H]1C(=O)O,O=C([O-])[C@@H]1CCC[NH2+][C@H]1C(=O)O,O=C(O)[C@@H]1CCC[NH2+][C@H]1C(=O)[O-]	mol33243	O=C(O)C1CCCNC1C(=O)O
5.12	OCHEM	-1	-2	O=C(O)c1ccc(C(=O)[O-])nc1,O=C([O-])c1ccc(C(=O)O)nc1,O=C([O-])c1ccc(C(=O)[O-])[nH+]c1	O=C([O-])c1ccc(C(=O)[O-])nc1	mol33244	O=C(O)c1ccc(C(=O)O)nc1
2.30999994277954	QSARToolbox	0	-1	O=C([O-])c1ccc(C(=O)O)[nH+]c1,O=C(O)c1ccc(C(=O)[O-])[nH+]c1,O=C(O)c1ccc(C(=O)O)nc1	O=C(O)c1ccc(C(=O)[O-])nc1,O=C([O-])c1ccc(C(=O)O)nc1,O=C([O-])c1ccc(C(=O)[O-])[nH+]c1	mol33244	O=C(O)c1ccc(C(=O)O)nc1
1.4	OCHEM	1	0	O=C(O)[C@@H]1C[NH2+]C[C@H](C(=O)O)C1,O=C(O)[C@@H]1CNC[C@H](C(O)=[OH+])C1	O=C([O-])[C@@H]1C[NH2+]C[C@H](C(=O)O)C1,O=C(O)[C@@H]1CNC[C@H](C(=O)O)C1	mol33245	O=C(O)C1CNCC(C(=O)O)C1
2.42	OCHEM	1	0	O=C(O)[C@@H]1C[NH2+]C[C@H](C(=O)O)C1,O=C(O)[C@@H]1CNC[C@H](C(O)=[OH+])C1	O=C([O-])[C@@H]1C[NH2+]C[C@H](C(=O)O)C1,O=C(O)[C@@H]1CNC[C@H](C(=O)O)C1	mol33245	O=C(O)C1CNCC(C(=O)O)C1
1.4	OCHEM	0	-1	O=C([O-])[C@H]1CC(Cl)C[C@H](C(=O)O)[NH2+]1,O=C(O)[C@H]1CC(Cl)C[C@H](C(=O)O)N1	O=C([O-])[C@H]1CC(Cl)C[C@H](C(=O)[O-])[NH2+]1,O=C([O-])[C@H]1CC(Cl)C[C@H](C(=O)O)N1	mol33246	O=C(O)C1CC(Cl)CC(C(=O)O)N1
2.02	OCHEM	1	0	C[C@@H]1[NH2+][C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)O,C[C@@H]1N[C@H](C)[C@@H](C(=O)O)C[C@H]1C(O)=[OH+]	C[C@@H]1[NH2+][C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)[O-],C[C@@H]1N[C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)O	mol33247	CC1NC(C)C(C(=O)O)CC1C(=O)O
2.52	OCHEM	1	0	C[C@@H]1[NH2+][C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)O,C[C@@H]1N[C@H](C)[C@@H](C(=O)O)C[C@H]1C(O)=[OH+]	C[C@@H]1[NH2+][C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)[O-],C[C@@H]1N[C@H](C)[C@@H](C(=O)O)C[C@H]1C(=O)O	mol33247	CC1NC(C)C(C(=O)O)CC1C(=O)O
3.18	OCHEM	1	0	O=C(O)[C@@H]1CC(O)C[C@@H](C(O)=[OH+])N1,O=C(O)[C@@H]1CC(O)C[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CC([OH2+])C[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CC(O)C[C@@H](C(=O)O)N1	mol33248	O=C(O)C1CC(O)CC(C(=O)O)N1
1.3	OCHEM	0	-1	O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)O)[NH2+]1,O=C(O)[C@@H]1CC(O)C[C@@H](C(=O)O)N1	O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)O)N1,O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)[O-])[NH2+]1,O=C(O)[C@@H]1CC([O-])C[C@@H](C(=O)O)N1	mol33248	O=C(O)C1CC(O)CC(C(=O)O)N1
5.9	OCHEM	0	-1	Oc1cc(Cl)nc(Cl)c1,[O-]c1cc(Cl)[nH+]c(Cl)c1	[O-]c1cc(Cl)nc(Cl)c1	mol6434	Oc1cc(Cl)nc(Cl)c1
-1.14999997615814	QSARToolbox	1	0	Oc1cc(Cl)[nH+]c(Cl)c1	Oc1cc(Cl)nc(Cl)c1,[O-]c1cc(Cl)[nH+]c(Cl)c1	mol6434	Oc1cc(Cl)nc(Cl)c1
5.90000009536743	QSARToolbox	0	-1	Oc1cc(Cl)nc(Cl)c1,[O-]c1cc(Cl)[nH+]c(Cl)c1	[O-]c1cc(Cl)nc(Cl)c1	mol6434	Oc1cc(Cl)nc(Cl)c1
-1.4	OCHEM	1	0	COc1[nH+]cc(Cl)cc1Cl	COc1ncc(Cl)cc1Cl	mol6436	COc1ncc(Cl)cc1Cl
-1.39999997615814	QSARToolbox	1	0	COc1[nH+]cc(Cl)cc1Cl	COc1ncc(Cl)cc1Cl	mol6436	COc1ncc(Cl)cc1Cl
1.14	OCHEM	1	0	COc1c(Cl)c[nH+]cc1Cl	COc1c(Cl)cncc1Cl	mol6437	COc1c(Cl)cncc1Cl
1.13999998569489	QSARToolbox	1	0	COc1c(Cl)c[nH+]cc1Cl	COc1c(Cl)cncc1Cl	mol6437	COc1c(Cl)cncc1Cl
-1.36	OCHEM	1	0	COc1cc(Cl)[nH+]c(Cl)c1	COc1cc(Cl)nc(Cl)c1	mol6435	COc1cc(Cl)nc(Cl)c1
-1.36000001430511	QSARToolbox	1	0	COc1cc(Cl)[nH+]c(Cl)c1	COc1cc(Cl)nc(Cl)c1	mol6435	COc1cc(Cl)nc(Cl)c1
2.96	OCHEM	1	0	CCOC(=O)c1cc(C(=O)OCC)c(C)[nH+]c1C	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C	mol6440	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C
2.96000003814697	QSARToolbox	1	0	CCOC(=O)c1cc(C(=O)OCC)c(C)[nH+]c1C	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C	mol6440	CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C
3.1	OCHEM	1	0	CCOC(=[OH+])c1c(C)nc(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)[nH+]c(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)nc(C)c(C(=[OH+])CC)c1C	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C	mol33249	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C
3.79999995231628	QSARToolbox	1	0	CCOC(=[OH+])c1c(C)nc(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)[nH+]c(C)c(C(=O)CC)c1C,CCOC(=O)c1c(C)nc(C)c(C(=[OH+])CC)c1C	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C	mol33249	CCOC(=O)c1c(C)nc(C)c(C(=O)CC)c1C
-0.15	OCHEM	1	0	COC(=O)c1ccc[nH+]c1C(=O)OC	COC(=O)c1cccnc1C(=O)OC	mol6472	COC(=O)c1cccnc1C(=O)OC
-0.150000005960464	QSARToolbox	1	0	COC(=O)c1ccc[nH+]c1C(=O)OC	COC(=O)c1cccnc1C(=O)OC	mol6472	COC(=O)c1cccnc1C(=O)OC
3.66	OCHEM	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.88	OCHEM	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
3.58999991416931	QSARToolbox	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
3.66000008583069	QSARToolbox	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.90999984741211	QSARToolbox	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.85000038146973	QSARToolbox	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
3.36	AttenGpKa training set	2	1	C[NH+](C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1cccs1)c1ccccn1	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
8.57	AttenGpKa training set	1	0	C[NH+](C)CCN(Cc1cccs1)c1ccccn1,CN(C)CCN(Cc1cccs1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1cccs1)c1ccccn1	CN(C)CCN(Cc1cccs1)c1ccccn1	mol29697	CN(C)CCN(Cc1cccs1)c1ccccn1
3.94	OCHEM	2	1	C[NH+](C)CCN(Cc1ccsc1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
8.93	OCHEM	1	0	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccsc1)c1ccccn1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
3.94000005722046	QSARToolbox	2	1	C[NH+](C)CCN(Cc1ccsc1)c1cccc[nH+]1,C[NH+](C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1cccc[nH+]1	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
8.93000030517578	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccsc1)c1ccccn1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
8.9	Jensen	1	0	C[NH+](C)CCN(Cc1ccsc1)c1ccccn1,CN(C)CC[NH+](Cc1ccsc1)c1ccccn1,CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1	CN(C)CCN(Cc1ccsc1)c1ccccn1	mol2602	CN(C)CCN(Cc1ccsc1)c1ccccn1
8.26	OCHEM	1	0	CCCc1cnccc1[NH+](C)C,CCCc1c[nH+]ccc1N(C)C	CCCc1cnccc1N(C)C	mol33250	CCCc1cnccc1N(C)C
0.18	OCHEM	1	0	COC(=O)c1cc(OC)cc(C(=O)OC)[nH+]1	COC(=O)c1cc(OC)cc(C(=O)OC)n1	mol6513	COC(=O)c1cc(OC)cc(C(=O)OC)n1
0.180000007152557	QSARToolbox	1	0	COC(=O)c1cc(OC)cc(C(=O)OC)[nH+]1	COC(=O)c1cc(OC)cc(C(=O)OC)n1	mol6513	COC(=O)c1cc(OC)cc(C(=O)OC)n1
-2.27	OCHEM	1	0	COC(=O)c1ccc(OC)[nH+]c1C(=O)OC	COC(=O)c1ccc(OC)nc1C(=O)OC	mol6514	COC(=O)c1ccc(OC)nc1C(=O)OC
-2.26999998092651	QSARToolbox	1	0	COC(=O)c1ccc(OC)[nH+]c1C(=O)OC	COC(=O)c1ccc(OC)nc1C(=O)OC	mol6514	COC(=O)c1ccc(OC)nc1C(=O)OC
6.03	OCHEM	1	0	COc1ccc(C=Cc2cc[nH+]cc2)cc1	COc1ccc(C=Cc2ccncc2)cc1	mol33256	COc1ccc(C=Cc2ccncc2)cc1
1.62	OCHEM	1	0	CS(=O)(=O)c1cc[nH+]cc1	CS(=O)(=O)c1ccncc1	mol6529	CS(=O)(=O)c1ccncc1
1.62000000476837	QSARToolbox	1	0	CS(=O)(=O)c1cc[nH+]cc1	CS(=O)(=O)c1ccncc1	mol6529	CS(=O)(=O)c1ccncc1
-0.29	OCHEM	1	0	CSc1ccc([N+](=O)[O-])c[nH+]1	CSc1ccc([N+](=O)[O-])cn1	mol6531	CSc1ccc([N+](=O)[O-])cn1
-0.28999999165535	QSARToolbox	1	0	CSc1ccc([N+](=O)[O-])c[nH+]1	CSc1ccc([N+](=O)[O-])cn1	mol6531	CSc1ccc([N+](=O)[O-])cn1
3.55	OCHEM	1	0	O=[N+]([O-])c1cccc(-c2cccc[nH+]2)c1	O=[N+]([O-])c1cccc(-c2ccccn2)c1	mol3764	O=[N+]([O-])c1cccc(-c2ccccn2)c1
3.63	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2cccc[nH+]2)cc1	O=[N+]([O-])c1ccc(-c2ccccn2)cc1	mol3765	O=[N+]([O-])c1ccc(-c2ccccn2)cc1
3.76	OCHEM	-2	-3	O=C(O)[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C([O-])[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])N[C@@H](C(=O)O)[C@H]1C(=O)O,O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H](C(=O)O)[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)O)[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C([O-])[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H](C(=O)O)[C@H]1C(=O)O,O=C([O-])[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)[NH2+][C@@H](C(=O)O)[C@H]1C(=O)[O-]	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])N[C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])N[C@@H](C(=O)O)[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H](C(=O)[O-])[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)O)[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H](C(=O)[O-])[C@H]1C(=O)O,O=C(O)[C@H]1[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)[O-])[C@H]1C(=O)[O-],O=C([O-])[C@H]1[C@H](C(=O)O)[C@@H](C(=O)[O-])[NH2+][C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	mol33257	O=C(O)C1NC(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)O
5.0	OCHEM	1	0	CC(=[OH+])c1ccc(-c2ccccn2)cc1,CC(=O)c1ccc(-c2cccc[nH+]2)cc1	CC(=O)c1ccc(-c2ccccn2)cc1	mol33258	CC(=O)c1ccc(-c2ccccn2)cc1
4.87	OCHEM	1	0	CC(=O)c1ccc(-c2ccc[nH+]c2)cc1,CC(=[OH+])c1ccc(-c2cccnc2)cc1	CC(=O)c1ccc(-c2cccnc2)cc1	mol33259	CC(=O)c1ccc(-c2cccnc2)cc1
4.93	OCHEM	1	0	CC(=[OH+])c1ccc(-c2ccncc2)cc1,CC(=O)c1ccc(-c2cc[nH+]cc2)cc1	CC(=O)c1ccc(-c2ccncc2)cc1	mol33260	CC(=O)c1ccc(-c2ccncc2)cc1
2.54	OCHEM	1	0	O=S(=O)(Cc1cccc[nH+]1)c1ccccc1	O=S(=O)(Cc1ccccn1)c1ccccc1	mol6539	O=S(=O)(Cc1ccccn1)c1ccccc1
3.67	OCHEM	1	0	O=S(=O)(Cc1ccc[nH+]c1)c1ccccc1	O=S(=O)(Cc1cccnc1)c1ccccc1	mol6540	O=S(=O)(Cc1cccnc1)c1ccccc1
3.75	OCHEM	1	0	O=S(=O)(Cc1cc[nH+]cc1)c1ccccc1	O=S(=O)(Cc1ccncc1)c1ccccc1	mol6541	O=S(=O)(Cc1ccncc1)c1ccccc1
1.82	OCHEM	2	1	c1ccc([C@@H]2CCC[NH2+]C2)[nH+]c1	c1ccc([C@@H]2CCC[NH2+]C2)nc1,c1ccc([C@@H]2CCCNC2)[nH+]c1	mol33261	c1ccc(C2CCCNC2)nc1
-2.47	OCHEM	1	0	Brc1c[nH+]c(Br)c(Br)c1Br	Brc1cnc(Br)c(Br)c1Br	mol6557	Brc1cnc(Br)c(Br)c1Br
2.84	OCHEM	1	0	O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)O)[NH2+][C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(O)=[OH+])N[C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(O)=[OH+])[C@@H](C(=O)O)N[C@@H]1C(=O)O	O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])[NH2+][C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)O)N[C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)[NH2+][C@@H]1C(=O)O	mol33262	O=C(O)C1CC(C(=O)O)C(C(=O)O)NC1C(=O)O
3.86	OCHEM	-2	-3	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H]1C(=O)O,O=C([O-])[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])[NH2+][C@@H]1C(=O)[O-],O=C([O-])[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H]1C(=O)[O-],O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H]1C(=O)O,O=C(O)[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])N[C@@H]1C(=O)O	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)O)N[C@@H]1C(=O)[O-],O=C([O-])[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)[O-])N[C@@H]1C(=O)[O-],O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[NH2+][C@@H]1C(=O)[O-]	mol33262	O=C(O)C1CC(C(=O)O)C(C(=O)O)NC1C(=O)O
-4.1	OCHEM	1	0	Oc1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	Oc1c(Cl)c(Cl)nc(Cl)c1Cl,[O-]c1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	mol6565	Oc1c(Cl)c(Cl)nc(Cl)c1Cl
2.0	OCHEM	0	-1	Oc1c(Cl)c(Cl)nc(Cl)c1Cl,[O-]c1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	[O-]c1c(Cl)c(Cl)nc(Cl)c1Cl	mol6565	Oc1c(Cl)c(Cl)nc(Cl)c1Cl
-4.09999990463257	QSARToolbox	1	0	Oc1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	Oc1c(Cl)c(Cl)nc(Cl)c1Cl,[O-]c1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	mol6565	Oc1c(Cl)c(Cl)nc(Cl)c1Cl
-1.07	OCHEM	1	0	Brc1cc[nH+]c(Br)c1Br	Brc1ccnc(Br)c1Br	mol6586	Brc1ccnc(Br)c1Br
-3.81	OCHEM	1	0	Brc1ccc(Br)c(Br)[nH+]1	Brc1ccc(Br)c(Br)n1	mol6587	Brc1ccc(Br)c(Br)n1
-3.36	OCHEM	1	0	Brc1cc(Br)[nH+]c(Br)c1	Brc1cc(Br)nc(Br)c1	mol6588	Brc1cc(Br)nc(Br)c1
0.45	OCHEM	1	0	Brc1c[nH+]cc(Br)c1Br	Brc1cncc(Br)c1Br	mol6589	Brc1cncc(Br)c1Br
-2.06	OCHEM	1	0	COc1c(Cl)c[nH+]c(Cl)c1Cl	COc1c(Cl)cnc(Cl)c1Cl	mol6593	COc1c(Cl)cnc(Cl)c1Cl
-2.59999990463257	QSARToolbox	1	0	COc1c(Cl)c[nH+]c(Cl)c1Cl	COc1c(Cl)cnc(Cl)c1Cl	mol6593	COc1c(Cl)cnc(Cl)c1Cl
5.94	OCHEM	1	0	Cc1ccc(C=Cc2cc[nH+]cc2)cc1	Cc1ccc(C=Cc2ccncc2)cc1	mol33263	Cc1ccc(C=Cc2ccncc2)cc1
4.9	OCHEM	1	0	O=[N+]([O-])c1cccc(-c2cc[nH+]cc2)c1	O=[N+]([O-])c1cccc(-c2ccncc2)c1	mol3766	O=[N+]([O-])c1cccc(-c2ccncc2)c1
4.87	OCHEM	1	0	O=[N+]([O-])c1ccc(-c2cc[nH+]cc2)cc1	O=[N+]([O-])c1ccc(-c2ccncc2)cc1	mol3767	O=[N+]([O-])c1ccc(-c2ccncc2)cc1
5.15	OCHEM	1	0	O=[N+]([O-])c1ccc(C=Cc2cc[nH+]cc2)cc1	O=[N+]([O-])c1ccc(C=Cc2ccncc2)cc1	mol33264	O=[N+]([O-])c1ccc(C=Cc2ccncc2)cc1
-2.47	OCHEM	1	0	CS(=O)(=O)c1cncc[nH+]1,CS(=O)(=O)c1c[nH+]ccn1	CS(=O)(=O)c1cnccn1	mol6781	CS(=O)(=O)c1cnccn1
-2.47000002861023	QSARToolbox	1	0	CS(=O)(=O)c1cncc[nH+]1,CS(=O)(=O)c1c[nH+]ccn1	CS(=O)(=O)c1cnccn1	mol6781	CS(=O)(=O)c1cnccn1
-0.73	OCHEM	2	1	S[C@@H]1C[NH2+]CC[NH2+]1	S[C@@H]1CNCC[NH2+]1,S[C@@H]1C[NH2+]CCN1,[S-][C@@H]1C[NH2+]CC[NH2+]1	mol33265	SC1CNCCN1
1.9	OCHEM	1	0	Nc1ncc(I)c[nH+]1,[NH3+]c1ncc(I)cn1	Nc1ncc(I)cn1	mol7084	Nc1ncc(I)cn1
2.20000004768372	QSARToolbox	1	0	Nc1ncc(I)c[nH+]1,[NH3+]c1ncc(I)cn1	Nc1ncc(I)cn1	mol7084	Nc1ncc(I)cn1
1.33	OCHEM	1	0	CC[C@@H](C)Oc1nccc[nH+]1	CC[C@@H](C)Oc1ncccn1	mol7180	CCC(C)Oc1ncccn1
1.62999999523163	QSARToolbox	1	0	CC[C@@H](C)Oc1nccc[nH+]1	CC[C@@H](C)Oc1ncccn1	mol7180	CCC(C)Oc1ncccn1
-2.2	OCHEM	1	0	Clc1nccc[nH+]1	Clc1ncccn1	mol4118	Clc1ncccn1
0.75	OCHEM	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
1.0	QSARToolbox	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
1.5	QSARToolbox	1	0	COc1nccc[nH+]1	COc1ncccn1	mol4207	COc1ncccn1
-1.49	OCHEM	1	0	Cc1ncc([N+](=O)[O-])c[nH+]1	Cc1ncc([N+](=O)[O-])cn1	mol7505	Cc1ncc([N+](=O)[O-])cn1
1.49000000953674	QSARToolbox	1	0	Cc1ncc([N+](=O)[O-])c[nH+]1	Cc1ncc([N+](=O)[O-])cn1	mol7505	Cc1ncc([N+](=O)[O-])cn1
1.49	AttenGpKa training set	1	0	Cc1ncc([N+](=O)[O-])c[nH+]1	Cc1ncc([N+](=O)[O-])cn1	mol7505	Cc1ncc([N+](=O)[O-])cn1
-2.95	OCHEM	1	0	CSc1ncc([N+](=O)[O-])c[nH+]1	CSc1ncc([N+](=O)[O-])cn1	mol7509	CSc1ncc([N+](=O)[O-])cn1
-2.65000009536743	QSARToolbox	1	0	CSc1ncc([N+](=O)[O-])c[nH+]1	CSc1ncc([N+](=O)[O-])cn1	mol7509	CSc1ncc([N+](=O)[O-])cn1
1.04	OCHEM	1	0	CCCOc1nccc[nH+]1	CCCOc1ncccn1	mol7513	CCCOc1ncccn1
1.3400000333786	QSARToolbox	1	0	CCCOc1nccc[nH+]1	CCCOc1ncccn1	mol7513	CCCOc1ncccn1
5.36	OCHEM	1	0	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
5.65999984741211	QSARToolbox	1	0	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.800000011920929	QSARToolbox	2	1	Nc1nc([NH3+])c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.490000009536743	QSARToolbox	2	1	Nc1nc([NH3+])c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])[nH+]1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
1.35	OCHEM	1	0	O=[N+]([O-])c1c[nH+]cc2ccccc12	O=[N+]([O-])c1cncc2ccccc12	mol4339	O=[N+]([O-])c1cncc2ccccc12
1.35000002384186	QSARToolbox	1	0	O=[N+]([O-])c1c[nH+]cc2ccccc12	O=[N+]([O-])c1cncc2ccccc12	mol4339	O=[N+]([O-])c1cncc2ccccc12
1.0	OCHEM	1	0	OC(=[OH+])[C@@H]1CC[C@@H]2CCCC[C@@H]2N1,O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1	O=C([O-])[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1,O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2N1	mol33278	O=C(O)C1CCC2CCCCC2N1
1.82	OCHEM	1	0	OC(=[OH+])[C@H]1CCC[C@@H]2CCCN[C@@H]21,O=C(O)[C@H]1CCC[C@@H]2CCC[NH2+][C@@H]21	O=C(O)[C@H]1CCC[C@@H]2CCCN[C@@H]21,O=C([O-])[C@H]1CCC[C@@H]2CCC[NH2+][C@@H]21	mol33279	O=C(O)C1CCCC2CCCNC21
10.14	OCHEM	-1	-2	Cc1cc(C)c2ccc(S(=O)(=O)[O-])c(O)c2n1,Cc1cc(C)c2ccc(S(=O)(=O)O)c([O-])c2n1,Cc1cc(C)c2ccc(S(=O)(=O)[O-])c([O-])c2[nH+]1	Cc1cc(C)c2ccc(S(=O)(=O)[O-])c([O-])c2n1	mol33280	Cc1cc(C)c2ccc(S(=O)(=O)O)c(O)c2n1
5.2	OCHEM	0	-1	Cc1cc(C)c2ccc(S(=O)(=O)O)c([O-])c2[nH+]1,Cc1cc(C)c2ccc(S(=O)(=O)O)c(O)c2n1,Cc1cc(C)c2ccc(S(=O)(=O)[O-])c(O)c2[nH+]1	Cc1cc(C)c2ccc(S(=O)(=O)[O-])c(O)c2n1,Cc1cc(C)c2ccc(S(=O)(=O)O)c([O-])c2n1,Cc1cc(C)c2ccc(S(=O)(=O)[O-])c([O-])c2[nH+]1	mol33280	Cc1cc(C)c2ccc(S(=O)(=O)O)c(O)c2n1
4.8	OCHEM	0	-1	Cc1cc[nH+]c2c([O-])c(S(=O)(=O)O)ccc12,Cc1ccnc2c(O)c(S(=O)(=O)O)ccc12,Cc1cc[nH+]c2c(O)c(S(=O)(=O)[O-])ccc12	Cc1ccnc2c([O-])c(S(=O)(=O)O)ccc12,Cc1cc[nH+]c2c([O-])c(S(=O)(=O)[O-])ccc12,Cc1ccnc2c(O)c(S(=O)(=O)[O-])ccc12	mol33284	Cc1ccnc2c(O)c(S(=O)(=O)O)ccc12
10.0	OCHEM	-1	-2	Cc1ccnc2c([O-])c(S(=O)(=O)O)ccc12,Cc1cc[nH+]c2c([O-])c(S(=O)(=O)[O-])ccc12,Cc1ccnc2c(O)c(S(=O)(=O)[O-])ccc12	Cc1ccnc2c([O-])c(S(=O)(=O)[O-])ccc12	mol33284	Cc1ccnc2c(O)c(S(=O)(=O)O)ccc12
8.78	OCHEM	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
2.03999996185303	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.15000009536743	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.73999977111816	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
3.80999994277954	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.19000005722046	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
3.83999991416931	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.35000038146973	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.64000034332275	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.01000022888184	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.48999977111816	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.47999954223633	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.52999973297119	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.1100001335144	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.75	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.03000020980835	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
1.29999995231628	QSARToolbox	1	0	O=S(=O)(O)c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.25	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.92000007629395	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.77600002288818	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.09999990463257	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.22999954223633	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
4.12	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
8.666666667	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc([O-])c2ncccc12,O=S(=O)([O-])c1ccc([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(O)c2ncccc12	O=S(=O)([O-])c1ccc([O-])c2ncccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
1.02	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(O)c2[nH+]cccc12	O=S(=O)(O)c1ccc([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(O)c2ncccc12,O=S(=O)([O-])c1ccc(O)c2[nH+]cccc12	mol26114	O=S(=O)(O)c1ccc(O)c2ncccc12
6.52	OCHEM	0	-1	Sc1cccc2ncccc12,[S-]c1cccc2[nH+]cccc12	[S-]c1cccc2ncccc12	mol4436	Sc1cccc2ncccc12
7.87	OCHEM	0	-1	[S-]c1cccc2ccc(-c3ccccc3)[nH+]c12,Sc1cccc2ccc(-c3ccccc3)nc12	[S-]c1cccc2ccc(-c3ccccc3)nc12	mol7760	Sc1cccc2ccc(-c3ccccc3)nc12
1.27999997138977	QSARToolbox	1	0	Sc1cccc2ccc(-c3ccccc3)[nH+]c12	[S-]c1cccc2ccc(-c3ccccc3)[nH+]c12,Sc1cccc2ccc(-c3ccccc3)nc12	mol7760	Sc1cccc2ccc(-c3ccccc3)nc12
7.86999988555908	QSARToolbox	0	-1	[S-]c1cccc2ccc(-c3ccccc3)[nH+]c12,Sc1cccc2ccc(-c3ccccc3)nc12	[S-]c1cccc2ccc(-c3ccccc3)nc12	mol7760	Sc1cccc2ccc(-c3ccccc3)nc12
0.92	OCHEM	1	0	O=S(=O)(O)[C@H]1CC[C@@H](S)[C@H]2[NH2+]CCC[C@@H]21	O=S(=O)(O)[C@H]1CC[C@@H](S)[C@H]2NCCC[C@@H]21,O=S(=O)([O-])[C@H]1CC[C@@H](S)[C@H]2[NH2+]CCC[C@@H]21,O=S(=O)(O)[C@H]1CC[C@@H]([S-])[C@H]2[NH2+]CCC[C@@H]21	mol33297	O=S(=O)(O)C1CCC(S)C2NCCCC21
0.7	OCHEM	1	0	C[C@@H]1CC[C@@H]2[C@@H]([NH2+]1)[C@H](O)[C@@H]([N+](=O)[O-])C[C@@H]2S(=O)(=O)O	C[C@@H]1CC[C@@H]2[C@@H](N1)[C@H](O)[C@@H]([N+](=O)[O-])C[C@@H]2S(=O)(=O)O,C[C@@H]1CC[C@@H]2[C@@H]([NH2+]1)[C@H](O)[C@@H]([N+](=O)[O-])C[C@@H]2S(=O)(=O)[O-]	mol33298	CC1CCC2C(N1)C(O)C([N+](=O)[O-])CC2S(=O)(=O)O
6.24	OCHEM	-1	-2	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2n1	Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2n1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
0.699999988079071	QSARToolbox	1	0	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2[nH+]1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
6.23999977111816	QSARToolbox	-1	-2	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2n1	Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c([O-])c2n1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
0.7	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,Cc1ccc2c(S(=O)(=O)[O-])cc([N+](=O)[O-])c(O)c2[nH+]1,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c([O-])c2[nH+]1	mol7762	Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1
3.58	OCHEM	1	0	Cc1nc(C)c2ccccc2[nH+]1,Cc1nc2ccccc2c(C)[nH+]1	Cc1nc(C)c2ccccc2n1	mol4630	Cc1nc(C)c2ccccc2n1
3.57999992370605	QSARToolbox	1	0	Cc1nc(C)c2ccccc2[nH+]1,Cc1nc2ccccc2c(C)[nH+]1	Cc1nc(C)c2ccccc2n1	mol4630	Cc1nc(C)c2ccccc2n1
3.6	AttenGpKa training set	1	0	Cc1nc(C)c2ccccc2[nH+]1,Cc1nc2ccccc2c(C)[nH+]1	Cc1nc(C)c2ccccc2n1	mol4630	Cc1nc(C)c2ccccc2n1
3.11	OCHEM	1	0	CCSc1ccc2cnc[nH+]c2c1,CCSc1ccc2c[nH+]cnc2c1	CCSc1ccc2cncnc2c1	mol7905	CCSc1ccc2cncnc2c1
3.10999989509583	QSARToolbox	1	0	CCSc1ccc2cnc[nH+]c2c1,CCSc1ccc2c[nH+]cnc2c1	CCSc1ccc2cncnc2c1	mol7905	CCSc1ccc2cncnc2c1
3.78	OCHEM	1	0	COc1ccc2c[nH+]cnc2c1C,COc1ccc2cnc[nH+]c2c1C	COc1ccc2cncnc2c1C	mol7917	COc1ccc2cncnc2c1C
3.77999997138977	QSARToolbox	1	0	COc1ccc2c[nH+]cnc2c1C,COc1ccc2cnc[nH+]c2c1C	COc1ccc2cncnc2c1C	mol7917	COc1ccc2cncnc2c1C
1.0	OCHEM	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
3.84999990463257	QSARToolbox	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
-1.0	QSARToolbox	2	1	c1c[nH+]c2nc[nH+]cc2c1,c1cnc2[nH+]c[nH+]cc2c1,c1c[nH+]c2[nH+]cncc2c1	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	mol8016	c1cnc2ncncc2c1
3.85	AttenGpKa training set	1	0	c1cnc2[nH+]cncc2c1,c1cnc2nc[nH+]cc2c1,c1c[nH+]c2ncncc2c1	c1cnc2ncncc2c1	mol8016	c1cnc2ncncc2c1
2.9	OCHEM	1	0	O=C(O)[C@H]1CC[C@@H]2[NH2+][C@@H]3CCCC[C@H]3C[C@@H]2C1,OC(=[OH+])[C@H]1CC[C@@H]2N[C@@H]3CCCC[C@H]3C[C@@H]2C1	O=C(O)[C@H]1CC[C@@H]2N[C@@H]3CCCC[C@H]3C[C@@H]2C1,O=C([O-])[C@H]1CC[C@@H]2[NH2+][C@@H]3CCCC[C@H]3C[C@@H]2C1	mol33299	O=C(O)C1CCC2NC3CCCCC3CC2C1
8.2	OCHEM	1	0	O[C@H]1CC[C@H](/N=[NH+]/C2CCCCC2)CC1,[OH2+][C@H]1CC[C@H](/N=N/C2CCCCC2)CC1	O[C@H]1CC[C@H](/N=N/C2CCCCC2)CC1	mol33330	OC1CCC(/N=N/C2CCCCC2)CC1
9.77	OCHEM	1	0	NCC[C@H]1CC[C@H]([OH2+])CC1,[NH3+]CC[C@H]1CC[C@H](O)CC1	NCC[C@H]1CC[C@H](O)CC1	mol33414	NCCC1CCC(O)CC1
6.17	OCHEM	1	0	O=C(NC1CCCCC1)[C@H]1C[C@@H](Cl)CC[C@@H]1[OH2+],O[C@H]1CC[C@H](Cl)C[C@@H]1C(=[OH+])NC1CCCCC1	O=C(NC1CCCCC1)[C@H]1C[C@@H](Cl)CC[C@@H]1O	mol33417	O=C(NC1CCCCC1)C1CC(Cl)CCC1O
1.99	OCHEM	1	0	""	""	mol33423	O=C(O)C[N+](CCO)CCO
2.15	OCHEM	1	0	""	""	mol33453	C[N+](CC(=O)O)CC(=O)O
2.7	OCHEM	0	-1	""	""	mol33454	O=C(O)C[N+](CC(=O)O)c1ccccc1
1.3	OCHEM	1	0	""	""	mol33455	O=C(O)C[N+](CC(=O)O)CC(=O)O
1.7	OCHEM	1	0	""	""	mol33456	O=C([O-])C[N+](CC(=O)O)CC(=O)O
2.4	OCHEM	-1	-2	""	""	mol33456	O=C([O-])C[N+](CC(=O)O)CC(=O)O
5.9	OCHEM	0	-1	""	""	mol33457	C[N+](C)CCN(CC(=O)[O-])CC(=O)O
3.3	OCHEM	0	-1	""	""	mol33458	O=C([O-])C[N+](CCC(=O)O)CC[N+](CCC(=O)O)CC(=O)[O-]
3.5	OCHEM	0	-1	""	""	mol33458	O=C([O-])C[N+](CCC(=O)O)CC[N+](CCC(=O)O)CC(=O)[O-]
6.3	OCHEM	-2	-3	""	""	mol33459	O=C([O-])C[N+](CCC(=O)O)CCN(CCC(=O)O)CC(=O)O
4.5	OCHEM	0	-1	O=Nc1c(O)c(N=O)c2ccccc2c1O	O=Nc1c(O)c(N=O)c2ccccc2c1[O-],O=Nc1c([O-])c(N=O)c2ccccc2c1O	mol11272	O=Nc1c(O)c(N=O)c2ccccc2c1O
3.2	OCHEM	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([OH2+])[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
3.26999998092651	QSARToolbox	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([OH2+])[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
7.32000017166138	QSARToolbox	0	-1	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
9.10999965667725	QSARToolbox	-2	-3	CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12	mol33484	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
3.27	OCHEM	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@@H]3C[C@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
9.27	OCHEM	-3	-4	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
3.29999995231628	QSARToolbox	1	0	CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@@H]3C[C@H]12	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
7.44000005722046	QSARToolbox	-1	-2	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
9.27000045776367	QSARToolbox	-3	-4	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@@H]3C[C@H]12	mol33485	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
4.15	OCHEM	0	-1	O=C1O[C@@H](CO)[C@H](O)C(O)=C1O	O=C1O[C@@H](CO)[C@H](O)C([O-])=C1O,O=C1O[C@@H](C[O-])[C@H](O)C(O)=C1O,O=C1O[C@@H](CO)[C@H]([O-])C(O)=C1O,O=C1O[C@@H](CO)[C@H](O)C(O)=C1[O-]	mol33486	O=C1OC(CO)C(O)C(O)=C1O
12.43	OCHEM	-1	-2	O=C[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)CO,O=C[C-](O)[C@H](O)[C@@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])CO,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C[O-],O=C[C@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)CO	O=C[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]([O-])CO,O=C[C@H](O)[C@H]([O-])[C@@H]([O-])[C@@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]([O-])CO,O=C[C-](O)[C@H](O)[C@@H](O)[C@@H]([O-])CO,O=C[C@H]([O-])[C@H]([O-])[C@@H](O)[C@@H](O)CO,O=C[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)C[O-],O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])C[O-],O=C[C-](O)[C@H]([O-])[C@@H](O)[C@@H](O)CO,O=C[C-]([O-])[C@H](O)[C@@H](O)[C@@H](O)CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]([O-])CO,O=C[C@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H]([O-])[C@@H](O)CO,O=C[C@H](O)[C@H](O)[C@@H]([O-])[C@@H](O)C[O-],O=C[C-](O)[C@H](O)[C@@H](O)[C@@H](O)C[O-],O=C[C@H]([O-])[C@H](O)[C@@H]([O-])[C@@H](O)CO	mol33487	O=CC(O)C(O)C(O)C(O)CO
13.855	OCHEM	-1	-2	O=C(CO)[C@@H](O)[C@@H]([O-])[C@@H](O)CO,O=C(C[O-])[C@@H](O)[C@@H](O)[C@@H](O)CO,O=C(CO)[C-](O)[C@@H](O)[C@@H](O)CO,O=C(CO)[C@@H](O)[C@@H](O)[C@@H]([O-])CO,O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)C[O-],O=C(CO)[C@@H]([O-])[C@@H](O)[C@@H](O)CO,O=C([CH-]O)[C@@H](O)[C@@H](O)[C@@H](O)CO	O=C(C[O-])[C@@H](O)[C@@H](O)[C@@H]([O-])CO,O=C(CO)[C-](O)[C@@H](O)[C@@H](O)C[O-],O=C([CH-]O)[C-](O)[C@@H](O)[C@@H](O)CO,O=C(C[O-])[C@@H]([O-])[C@@H](O)[C@@H](O)CO,O=C(CO)[C@@H]([O-])[C@@H]([O-])[C@@H](O)CO,O=C(C[O-])[C-](O)[C@@H](O)[C@@H](O)CO,O=C(CO)[C-](O)[C@@H]([O-])[C@@H](O)CO,O=C(CO)[C@@H]([O-])[C@@H](O)[C@@H]([O-])CO,O=C(CO)[C@@H](O)[C@@H]([O-])[C@@H]([O-])CO,O=C(C[O-])[C@@H](O)[C@@H]([O-])[C@@H](O)CO,O=C([CH-]O)[C@@H](O)[C@@H](O)[C@@H](O)C[O-],O=C([CH-]O)[C@@H](O)[C@@H](O)[C@@H]([O-])CO,O=C([CH-]O)[C@@H]([O-])[C@@H](O)[C@@H](O)CO,O=C(CO)[C@@H](O)[C@@H](O)[C@@H]([O-])C[O-],O=C(CO)[C@@H]([O-])[C@@H](O)[C@@H](O)C[O-],O=C(C[O-])[C@@H](O)[C@@H](O)[C@@H](O)C[O-],O=C(CO)[C-]([O-])[C@@H](O)[C@@H](O)CO,O=C(CO)[C-](O)[C@@H](O)[C@@H]([O-])CO,O=C([CH-]O)[C@@H](O)[C@@H]([O-])[C@@H](O)CO,O=C([CH-][O-])[C@@H](O)[C@@H](O)[C@@H](O)CO,O=C(CO)[C@@H](O)[C@@H]([O-])[C@@H](O)C[O-]	mol33488	O=C(CO)C(O)C(O)C(O)CO
2.0	OCHEM	1	0	""	""	mol33496	C[N+](C)c1ccc(P(=O)(O)O)cc1
2.1	OCHEM	1	0	""	""	mol33497	C[N+](C)c1ccc([PH](=O)O)cc1
8.5	OCHEM	-2	-3	O=S(=O)([O-])NS(=O)(=O)[O-],O=S(=O)([O-])[N-]S(=O)(=O)O	O=S(=O)([O-])[N-]S(=O)(=O)[O-]	mol28328	O=S(=O)(O)NS(=O)(=O)O
9.6	OCHEM	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
1.14999997615814	QSARToolbox	4	3	[NH3+]CC[NH+](CC[NH3+])CC[NH3+]	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	mol24475	NCCN(CCN)CCN
9.90999984741211	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.26000022888184	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
9.0	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
7.98000001907349	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
7.71000003814697	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
9.89000034332275	QSARToolbox	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.34000015258789	QSARToolbox	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
10.14	AttenGpKa training set	1	0	NCCN(CCN)CC[NH3+],NCC[NH+](CCN)CCN	NCCN(CCN)CCN	mol24475	NCCN(CCN)CCN
9.42	AttenGpKa training set	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
8.41	AttenGpKa training set	3	2	NCC[NH+](CC[NH3+])CC[NH3+],[NH3+]CCN(CC[NH3+])CC[NH3+]	NCCN(CC[NH3+])CC[NH3+],NCC[NH+](CCN)CC[NH3+]	mol24475	NCCN(CCN)CCN
7.4	OCHEM	2	1	""	""	mol33503	CC[N+](CC)CCN
6.6	OCHEM	2	1	""	""	mol33504	C[N+](C)CCN
3.97	OCHEM	2	1	CN(C)[NH2+][C@@H]([NH3+])C(F)(F)F,C[NH+](C)[NH2+][C@@H](N)C(F)(F)F,C[NH+](C)N[C@@H]([NH3+])C(F)(F)F	CN(C)[NH2+][C@@H](N)C(F)(F)F,C[NH+](C)N[C@@H](N)C(F)(F)F,CN(C)N[C@@H]([NH3+])C(F)(F)F	mol33505	CN(C)NC(N)C(F)(F)F
6.9	OCHEM	2	1	""	""	mol33516	CCN(CC)CC[N+](CC)CC
4.6	OCHEM	2	1	""	""	mol33517	CC(O)CN(CC[N+](CC(C)O)CC(C)O)CC(C)O
6.0	OCHEM	2	1	""	""	mol33518	CN(C)CC[N+](C)C
8.5	OCHEM	2	1	""	""	mol33519	CN(C)CCN(C)CCN(C)CC[N+](C)C
5.1	OCHEM	4	3	""	""	mol33520	CN(CCN(C)CC[N+](C)C)CC[N+](C)C
8.6	OCHEM	2	1	""	""	mol33522	CCN(CC)CCOCC[N+](CC)CC
8.38	OCHEM	2	1	""	""	mol33523	CCN(CC)CCOCC[N+](C)C
8.76	OCHEM	2	1	""	""	mol33524	CCN(C)CCOCC[N+](CC)CC
8.49	OCHEM	2	1	""	""	mol33525	CN(C)CCOCC[N+](C)C
8.24	OCHEM	2	1	""	""	mol33526	CCN(C)CCOCC[N+](C)C
8.3	OCHEM	2	1	""	""	mol33528	CN(C)CCSCC[N+](C)C
8.5	OCHEM	2	1	""	""	mol33535	CCN(CC)CCC[N+](CC)CC
7.44	OCHEM	2	1	""	""	mol33536	CCN(CC)CC(O)C[N+](CC)CC
8.0	OCHEM	2	1	""	""	mol33537	CN(C)CCC[N+](C)C
6.8	OCHEM	2	1	""	""	mol33538	CC(O)CN(CCC[N+](C)C)CC(C)O
7.18	OCHEM	2	1	""	""	mol33546	CC[N+](CC)CCC(C(=N)Nc1ccccc1)c1ccccc1
9.3	OCHEM	2	1	""	""	mol33547	CN(C)CCCN(C)CCC[N+](C)C
6.4	OCHEM	3	2	""	""	mol33548	CN(CCC[N+](C)C)CCC[N+](C)C
7.13	OCHEM	2	1	""	""	mol33549	C[N+](C)CCC(C(=N)Nc1ccccc1)c1ccccc1
9.12	OCHEM	2	1	""	""	mol33560	CC(=[N+]O)C(C)(C)CCCCCN
8.96	OCHEM	1	0	CCCCN(CCCC)CCOC(=O)c1ccc([NH3+])cc1,CCCCN(CCCC)CCOC(=[OH+])c1ccc(N)cc1,CCCC[NH+](CCCC)CCOC(=O)c1ccc(N)cc1	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1	mol33578	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1
8.96000003814697	QSARToolbox	1	0	CCCCN(CCCC)CCOC(=O)c1ccc([NH3+])cc1,CCCCN(CCCC)CCOC(=[OH+])c1ccc(N)cc1,CCCC[NH+](CCCC)CCOC(=O)c1ccc(N)cc1	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1	mol33578	CCCCN(CCCC)CCOC(=O)c1ccc(N)cc1
-2.7	OCHEM	3	2	CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1	CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=O)OC)cc2)cc1,CC[NH+](CC)c1ccc(N=Nc2ccc(C(=[OH+])OC)cc2)cc1,CCN(CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=O)OC)cc2)cc1	mol33579	CCN(CC)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1
-2.70000004768372	QSARToolbox	3	2	CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1	CCN(CC)c1ccc([NH+]=[NH+]c2ccc(C(=O)OC)cc2)cc1,CCN(CC)c1ccc([NH+]=Nc2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(C(=O)OC)cc2)cc1,CC[NH+](CC)c1ccc(N=Nc2ccc(C(=[OH+])OC)cc2)cc1,CCN(CC)c1ccc(N=[NH+]c2ccc(C(=[OH+])OC)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(C(=O)OC)cc2)cc1	mol33579	CCN(CC)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1
-1.3	OCHEM	2	1	""	""	mol33580	C[N+](C)c1ccc(N=Nc2ccccc2)cc1
-1.8	OCHEM	2	1	""	""	mol33581	C[N+](C)c1ccc(N=Nc2ccc(O)cc2)cc1
4.76	OCHEM	1	0	Nc1ccc2ccccc2c1[NH3+],Nc1c([NH3+])ccc2ccccc12	Nc1ccc2ccccc2c1N	mol6300	Nc1ccc2ccccc2c1N
6.55	OCHEM	2	1	""	""	mol33584	C1CCN(CC[N+]2CCCCC2)CC1
8.05	OCHEM	2	1	""	""	mol33585	OC(CN1CCCC1)C[N+]1CCCC1
3.4	OCHEM	2	1	""	""	mol33586	C[N+]1CCCC1c1cccnc1
5.5	OCHEM	2	1	""	""	mol33589	CC(O)C[N+](CCCN1CCOCC1)CC(C)O
5.3	OCHEM	2	1	""	""	mol33590	OC(CN1CCOCC1)C[N+]1CCOCC1
8.23	OCHEM	1	0	C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol33592	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
8.22999954223633	QSARToolbox	1	0	C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol33592	CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
1.02	OCHEM	1	0	Cn1ccc(=O)c[nH+]1	Cn1ccc(=O)cn1	mol4022	Cn1ccc(=O)cn1
1.20000004768372	QSARToolbox	1	0	Cn1ccc(=O)c[nH+]1	Cn1ccc(=O)cn1	mol4022	Cn1ccc(=O)cn1
0.86	OCHEM	1	0	COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=[OH+],COc1cc([NH3+])c2c(c1N)C(=O)c1ccccc1C2=O,COc1cc(N)c2c(c1N)C(=[OH+])c1ccccc1C2=O,COc1cc(N)c2c(c1[NH3+])C(=O)c1ccccc1C2=O	COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O	mol33594	COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
1.67	OCHEM	1	0	C[NH2+]c1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O,CNc1ccc(NCC[OH2+])c2c1C(=O)c1ccccc1C2=O,CNc1ccc(NCCO)c2c1C(=[OH+])c1ccccc1C2=O,CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=[OH+],CNc1ccc([NH2+]CCO)c2c1C(=O)c1ccccc1C2=O	CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O	mol33595	CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O
6.1	OCHEM	2	1	""	""	mol33597	CC(CC[N+](C)C)NN
4.54	OCHEM	1	0	N[NH2+]c1ccccc1Br,[NH3+]Nc1ccccc1Br	NNc1ccccc1Br	mol24803	NNc1ccccc1Br
4.53999996185303	QSARToolbox	1	0	N[NH2+]c1ccccc1Br,[NH3+]Nc1ccccc1Br	NNc1ccccc1Br	mol24803	NNc1ccccc1Br
4.65	OCHEM	1	0	N[NH2+]c1ccccc1Cl,[NH3+]Nc1ccccc1Cl	NNc1ccccc1Cl	mol24743	NNc1ccccc1Cl
4.65000009536743	QSARToolbox	1	0	N[NH2+]c1ccccc1Cl,[NH3+]Nc1ccccc1Cl	NNc1ccccc1Cl	mol24743	NNc1ccccc1Cl
4.66	OCHEM	1	0	CCOC(=O)c1ccccc1N[NH3+],CCOC(=O)c1ccccc1[NH2+]N	CCOC(=O)c1ccccc1NN	mol24796	CCOC(=O)c1ccccc1NN
4.65999984741211	QSARToolbox	1	0	CCOC(=O)c1ccccc1N[NH3+],CCOC(=O)c1ccccc1[NH2+]N	CCOC(=O)c1ccccc1NN	mol24796	CCOC(=O)c1ccccc1NN
5.36	OCHEM	1	0	CCOc1ccccc1[NH2+]N,CCOc1ccccc1N[NH3+]	CCOc1ccccc1NN	mol24759	CCOc1ccccc1NN
5.3600001335144	QSARToolbox	1	0	CCOc1ccccc1[NH2+]N,CCOc1ccccc1N[NH3+]	CCOc1ccccc1NN	mol24759	CCOc1ccccc1NN
5.25	OCHEM	1	0	CCOc1ccccc1N(C)[NH3+],CCOc1ccccc1[NH+](C)N	CCOc1ccccc1N(C)N	mol33598	CCOc1ccccc1N(C)N
4.72	OCHEM	1	0	CCOc1cccc([NH+](C)N)c1,CCOc1cccc(N(C)[NH3+])c1	CCOc1cccc(N(C)N)c1	mol33599	CCOc1cccc(N(C)N)c1
4.71999979019165	QSARToolbox	1	0	CCOc1cccc([NH+](C)N)c1,CCOc1cccc(N(C)[NH3+])c1	CCOc1cccc(N(C)N)c1	mol33599	CCOc1cccc(N(C)N)c1
5.53	OCHEM	1	0	CCOc1ccc([NH+](C)N)cc1,CCOc1ccc(N(C)[NH3+])cc1	CCOc1ccc(N(C)N)cc1	mol33600	CCOc1ccc(N(C)N)cc1
5.53000020980835	QSARToolbox	1	0	CCOc1ccc([NH+](C)N)cc1,CCOc1ccc(N(C)[NH3+])cc1	CCOc1ccc(N(C)N)cc1	mol33600	CCOc1ccc(N(C)N)cc1
5.06	OCHEM	1	0	[NH3+]Nc1ccc2ccccc2c1,N[NH2+]c1ccc2ccccc2c1	NNc1ccc2ccccc2c1	mol33601	NNc1ccc2ccccc2c1
4.88	OCHEM	1	0	N[NH2+][C@H](c1ccccc1)C(F)(F)F,[NH3+]N[C@H](c1ccccc1)C(F)(F)F	NN[C@H](c1ccccc1)C(F)(F)F	mol24811	NNC(c1ccccc1)C(F)(F)F
4.88000011444092	QSARToolbox	1	0	N[NH2+][C@H](c1ccccc1)C(F)(F)F,[NH3+]N[C@H](c1ccccc1)C(F)(F)F	NN[C@H](c1ccccc1)C(F)(F)F	mol24811	NNC(c1ccccc1)C(F)(F)F
-2.78	OCHEM	2	1	c1ccc([NH+]=[NH+]c2ccccc2)cc1	c1ccc(N=[NH+]c2ccccc2)cc1	mol33603	c1ccc(N=Nc2ccccc2)cc1
-2.48000001907349	QSARToolbox	2	1	c1ccc([NH+]=[NH+]c2ccccc2)cc1	c1ccc(N=[NH+]c2ccccc2)cc1	mol33603	c1ccc(N=Nc2ccccc2)cc1
-1.8	OCHEM	2	1	""	""	mol33604	CC[N+](CC)c1ccc(N=Nc2ccc(O)cc2)cc1
-2.7	OCHEM	3	2	""	""	mol33605	CC[N+](CC)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1
-2.13	OCHEM	3	2	""	""	mol33606	COc1ccc(N=Nc2ccc([N+](C)C)cc2)cc1
-3.47	OCHEM	2	1	O=[N+]([O-])c1ccc([NH+]=[NH+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(N=[NH+]c2ccccc2)cc1	mol33607	O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1
-3.47000002861023	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH+]=[NH+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(N=[NH+]c2ccccc2)cc1	mol33607	O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1
7.27	OCHEM	1	0	CC(=O)OCC[C@@H]1CNC=[NH+]1,CC(=[OH+])OCC[C@@H]1CNC=N1	CC(=O)OCC[C@@H]1CNC=N1	mol33608	CC(=O)OCCC1CNC=N1
6.96999979019165	QSARToolbox	1	0	CC(=O)OCC[C@@H]1CNC=[NH+]1,CC(=[OH+])OCC[C@@H]1CNC=N1	CC(=O)OCC[C@@H]1CNC=N1	mol33608	CC(=O)OCCC1CNC=N1
1.5	OCHEM	2	1	[NH3+]c1cccc2[nH+]c[nH]c12	Nc1cccc2[nH+]c[nH]c12,[NH3+]c1cccc2nc[nH]c12	mol33613	Nc1cccc2c1[N]C=N2
3.3	OCHEM	2	1	[NH3+]c1ccc2[nH+]c[nH]c2c1	Nc1ccc2[nH+]c[nH]c2c1,[NH3+]c1ccc2nc[nH]c2c1	mol33614	Nc1ccc2c(c1)[N]C=N2
3.3	OCHEM	2	1	[NH3+]c1ccc2[nH+]c(Cc3ccccc3)[nH]c2c1	Nc1ccc2[nH+]c(Cc3ccccc3)[nH]c2c1,[NH3+]c1ccc2nc(Cc3ccccc3)[nH]c2c1	mol33615	Nc1ccc2c(c1)[N]C(Cc1ccccc1)=N2
1.7	OCHEM	2	1	Cc1[nH]c2c([NH3+])cccc2[nH+]1	Cc1[nH]c2c(N)cccc2[nH+]1,Cc1nc2cccc([NH3+])c2[nH]1	mol33616	CC1=Nc2cccc(N)c2[N]1
3.42	OCHEM	2	1	Cc1[nH]c2cc([NH3+])ccc2[nH+]1	Cc1nc2ccc([NH3+])cc2[nH]1,Cc1[nH]c2cc(N)ccc2[nH+]1	mol33617	CC1=Nc2ccc(N)cc2[N]1
6.2	OCHEM	1	0	CN(C)CCc1[nH]c2ccccc2[nH+]1,C[NH+](C)CCc1nc2ccccc2[nH]1	CN(C)CCc1nc2ccccc2[nH]1	mol33618	CN(C)CCc1nc2ccccc2[nH]1
1.6	OCHEM	1	0	""	""	mol33624	NC1=C[N+]=CC=C1S
3.92	OCHEM	2	1	""	""	mol33628	C[N+](C)CCN(Cc1ccccc1)c1ccccn1
0.01	OCHEM	1	0	""	""	mol33634	OC1=CC=C(Cl)C=[N+]1
3.2	OCHEM	2	1	""	""	mol33635	C(C[N+]1CCCC1)=C(c1ccccc1)c1ccccn1
8.42	OCHEM	1	0	C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1	mol33636	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
8.69999980926514	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1	mol33636	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
8.42000007629395	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Cl)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Cl)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1	mol33636	CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1
4.3	OCHEM	2	1	""	""	mol33645	C[N+](C)CCc1cccnc1
4.66	OCHEM	2	1	""	""	mol33646	C[N+](C)CCc1ccncc1
4.02	OCHEM	2	1	""	""	mol33647	COc1ccc(CN(CC[N+](C)C)c2ccccn2)cc1
3.66	OCHEM	2	1	""	""	mol33648	C[N+](C)CCN(Cc1cccs1)c1ccccn1
3.94	OCHEM	2	1	""	""	mol33649	C[N+](C)CCN(Cc1ccsc1)c1ccccn1
3.17	OCHEM	2	1	""	""	mol33650	C[N+](C)Cc1cccnc1
3.39	OCHEM	2	1	""	""	mol33651	C[N+](C)Cc1ccncc1
2.0	OCHEM	2	1	""	""	mol33652	C[N+](C)c1ccc(N=Nc2ccccn2)cc1
-2.49	OCHEM	2	1	""	""	mol33657	O=[N+]([O-])C1=CC=C[N+]=C1S
-1.07	OCHEM	2	1	""	""	mol33658	SC1=CC=CC=[N+]1
2.26	OCHEM	1	0	""	""	mol33659	SC1=CC=C[N+]=C1
3.59	OCHEM	2	1	""	""	mol33662	c1ccc(CC[N+]2CCCCC2)nc1
4.25	OCHEM	2	1	""	""	mol33663	c1cncc(CC[N+]2CCCCC2)c1
4.7	OCHEM	2	1	""	""	mol33664	c1cc(CC[N+]2CCCCC2)ccn1
-0.68	OCHEM	1	0	Nc1ncc(Cl)[nH+]c1C=O,Nc1[nH+]cc(Cl)nc1C=O,[NH3+]c1ncc(Cl)nc1C=O	Nc1ncc(Cl)nc1C=O	mol6772	Nc1ncc(Cl)nc1C=O
-0.680000007152557	QSARToolbox	1	0	Nc1ncc(Cl)[nH+]c1C=O,Nc1[nH+]cc(Cl)nc1C=O,[NH3+]c1ncc(Cl)nc1C=O	Nc1ncc(Cl)nc1C=O	mol6772	Nc1ncc(Cl)nc1C=O
-1.64	OCHEM	1	0	Nc1nc(Cl)c[nH+]c1C=O,Nc1[nH+]c(Cl)cnc1C=O,[NH3+]c1nc(Cl)cnc1C=O	Nc1nc(Cl)cnc1C=O	mol6773	Nc1nc(Cl)cnc1C=O
-1.63999998569489	QSARToolbox	1	0	Nc1nc(Cl)c[nH+]c1C=O,Nc1[nH+]c(Cl)cnc1C=O,[NH3+]c1nc(Cl)cnc1C=O	Nc1nc(Cl)cnc1C=O	mol6773	Nc1nc(Cl)cnc1C=O
-0.5	OCHEM	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1
0.5	AttenGpKa training set	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1
1.57	OCHEM	1	0	Nc1nc([NH3+])cnc1C=O,Nc1cnc(C=O)c([NH3+])n1,Nc1cnc(C=O)c(N)[nH+]1,Nc1c[nH+]c(C=O)c(N)n1	Nc1cnc(C=O)c(N)n1	mol6778	Nc1cnc(C=O)c(N)n1
1.57000005245209	QSARToolbox	1	0	Nc1nc([NH3+])cnc1C=O,Nc1cnc(C=O)c([NH3+])n1,Nc1cnc(C=O)c(N)[nH+]1,Nc1c[nH+]c(C=O)c(N)n1	Nc1cnc(C=O)c(N)n1	mol6778	Nc1cnc(C=O)c(N)n1
-0.73	OCHEM	2	1	""	""	mol33668	SC1=CN=CC=[N+]1
-2.36	OCHEM	2	1	""	""	mol33669	COC1=CC=C(S)[N+]=N1
1.0	OCHEM	1	0	NC(=O)c1ccc[nH+]n1,NC(=O)c1cccn[nH+]1	NC(=O)c1cccnn1	mol4020	NC(=O)c1cccnn1
-2.68	OCHEM	2	1	""	""	mol33670	SC1=CC=CN=[N+]1
2.26	OCHEM	1	0	CSc1ccc[nH+]n1,CSc1cccn[nH+]1	CSc1cccnn1	mol4044	CSc1cccnn1
2.25999999046326	QSARToolbox	1	0	CSc1ccc[nH+]n1,CSc1cccn[nH+]1	CSc1cccnn1	mol4044	CSc1cccnn1
1.73	OCHEM	1	0	Nc1ncc(Cl)c[nH+]1,[NH3+]c1ncc(Cl)cn1	Nc1ncc(Cl)cn1	mol7013	Nc1ncc(Cl)cn1
1.73000001907349	QSARToolbox	1	0	Nc1ncc(Cl)c[nH+]1,[NH3+]c1ncc(Cl)cn1	Nc1ncc(Cl)cn1	mol7013	Nc1ncc(Cl)cn1
3.14	OCHEM	1	0	[NH3+]c1ncc(-c2ccc(Cl)cc2)cn1,Nc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)cn1	mol7023	Nc1ncc(-c2ccc(Cl)cc2)cn1
3.14000010490417	QSARToolbox	1	0	[NH3+]c1ncc(-c2ccc(Cl)cc2)cn1,Nc1ncc(-c2ccc(Cl)cc2)c[nH+]1	Nc1ncc(-c2ccc(Cl)cc2)cn1	mol7023	Nc1ncc(-c2ccc(Cl)cc2)cn1
0.66	OCHEM	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
0.660000026226044	QSARToolbox	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
-1.48000001907349	QSARToolbox	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
-1.48	AttenGpKa training set	1	0	N#Cc1cnc(N)[nH+]c1,N#Cc1cnc([NH3+])nc1	N#Cc1cnc(N)nc1	mol7024	N#Cc1cnc(N)nc1
1.67	OCHEM	1	0	Cc1nc([NH3+])nc(C)c1C#N,Cc1nc(N)[nH+]c(C)c1C#N	Cc1nc(N)nc(C)c1C#N	mol7026	Cc1nc(N)nc(C)c1C#N
1.66999995708466	QSARToolbox	1	0	Cc1nc([NH3+])nc(C)c1C#N,Cc1nc(N)[nH+]c(C)c1C#N	Cc1nc(N)nc(C)c1C#N	mol7026	Cc1nc(N)nc(C)c1C#N
1.14	OCHEM	1	0	Cc1nc([NH3+])ncc1C#N,Cc1nc(N)[nH+]cc1C#N,Cc1[nH+]c(N)ncc1C#N	Cc1nc(N)ncc1C#N	mol7027	Cc1nc(N)ncc1C#N
1.13999998569489	QSARToolbox	1	0	Cc1nc([NH3+])ncc1C#N,Cc1nc(N)[nH+]cc1C#N,Cc1[nH+]c(N)ncc1C#N	Cc1nc(N)ncc1C#N	mol7027	Cc1nc(N)ncc1C#N
3.51	OCHEM	1	0	Cc1nc(N)c(C#N)c[nH+]1,Cc1ncc(C#N)c([NH3+])n1,Cc1ncc(C#N)c(N)[nH+]1	Cc1ncc(C#N)c(N)n1	mol7028	Cc1ncc(C#N)c(N)n1
3.50999999046326	QSARToolbox	1	0	Cc1nc(N)c(C#N)c[nH+]1,Cc1ncc(C#N)c([NH3+])n1,Cc1ncc(C#N)c(N)[nH+]1	Cc1ncc(C#N)c(N)n1	mol7028	Cc1ncc(C#N)c(N)n1
1.98	OCHEM	1	0	Nc1nc[nH+]cc1[N+](=O)[O-],Nc1[nH+]cncc1[N+](=O)[O-],[NH3+]c1ncncc1[N+](=O)[O-]	Nc1ncncc1[N+](=O)[O-]	mol7108	Nc1ncncc1[N+](=O)[O-]
1.98000001907349	QSARToolbox	1	0	Nc1nc[nH+]cc1[N+](=O)[O-],Nc1[nH+]cncc1[N+](=O)[O-],[NH3+]c1ncncc1[N+](=O)[O-]	Nc1ncncc1[N+](=O)[O-]	mol7108	Nc1ncncc1[N+](=O)[O-]
1.39	OCHEM	1	0	Nc1ccnc(C(F)(F)F)[nH+]1,Nc1cc[nH+]c(C(F)(F)F)n1,[NH3+]c1ccnc(C(F)(F)F)n1	Nc1ccnc(C(F)(F)F)n1	mol7124	Nc1ccnc(C(F)(F)F)n1
1.35	OCHEM	1	0	COc1[nH+]cncc1Br,COc1nc[nH+]cc1Br	COc1ncncc1Br	mol7170	COc1ncncc1Br
1.35000002384186	QSARToolbox	1	0	COc1[nH+]cncc1Br,COc1nc[nH+]cc1Br	COc1ncncc1Br	mol7170	COc1ncncc1Br
1.02	OCHEM	1	0	CSc1nc[nH+]cc1Br,CSc1[nH+]cncc1Br	CSc1ncncc1Br	mol7173	CSc1ncncc1Br
1.20000004768372	QSARToolbox	1	0	CSc1nc[nH+]cc1Br,CSc1[nH+]cncc1Br	CSc1ncncc1Br	mol7173	CSc1ncncc1Br
0.61	OCHEM	1	0	COc1ncc(-c2ccc(Br)cc2)c[nH+]1	COc1ncc(-c2ccc(Br)cc2)cn1	mol7177	COc1ncc(-c2ccc(Br)cc2)cn1
0.610000014305115	QSARToolbox	1	0	COc1ncc(-c2ccc(Br)cc2)c[nH+]1	COc1ncc(-c2ccc(Br)cc2)cn1	mol7177	COc1ncc(-c2ccc(Br)cc2)cn1
0.62	OCHEM	1	0	COc1ncc(-c2ccc(Cl)cc2)c[nH+]1	COc1ncc(-c2ccc(Cl)cc2)cn1	mol7237	COc1ncc(-c2ccc(Cl)cc2)cn1
0.620000004768372	QSARToolbox	1	0	COc1ncc(-c2ccc(Cl)cc2)c[nH+]1	COc1ncc(-c2ccc(Cl)cc2)cn1	mol7237	COc1ncc(-c2ccc(Cl)cc2)cn1
6.16	OCHEM	1	0	Nc1ncc(OCc2ccc(Cl)cc2)c([NH3+])n1,Nc1nc(N)c(OCc2ccc(Cl)cc2)c[nH+]1,Nc1nc([NH3+])ncc1OCc1ccc(Cl)cc1,Nc1ncc(OCc2ccc(Cl)cc2)c(N)[nH+]1	Nc1ncc(OCc2ccc(Cl)cc2)c(N)n1	mol33674	Nc1ncc(OCc2ccc(Cl)cc2)c(N)n1
8.06	OCHEM	1	0	CCCCc1c(C)nc(N)[nH+]c1N,CCCCc1c(C)nc([NH3+])nc1N,CCCCc1c(C)nc(N)nc1[NH3+],CCCCc1c(N)nc(N)[nH+]c1C	CCCCc1c(C)nc(N)nc1N	mol33676	CCCCc1c(C)nc(N)nc1N
8.60000038146973	QSARToolbox	1	0	CCCCc1c(C)nc(N)[nH+]c1N,CCCCc1c(C)nc([NH3+])nc1N,CCCCc1c(C)nc(N)nc1[NH3+],CCCCc1c(N)nc(N)[nH+]c1C	CCCCc1c(C)nc(N)nc1N	mol33676	CCCCc1c(C)nc(N)nc1N
6.47	OCHEM	1	0	Cc1[nH+]c(N)nc(N)c1COc1ccccc1,Cc1nc(N)[nH+]c(N)c1COc1ccccc1,Cc1nc(N)nc([NH3+])c1COc1ccccc1,Cc1nc([NH3+])nc(N)c1COc1ccccc1	Cc1nc(N)nc(N)c1COc1ccccc1	mol33678	Cc1nc(N)nc(N)c1COc1ccccc1
1.2	OCHEM	1	0	COc1cc(OC)[nH+]cn1	COc1cc(OC)ncn1	mol7389	COc1cc(OC)ncn1
1.62	OCHEM	0	-1	Cc1cc(S(=O)(=O)[O-])[nH+]c(C)n1,Cc1cc(S(=O)(=O)O)nc(C)n1,Cc1cc(S(=O)(=O)[O-])nc(C)[nH+]1	Cc1cc(S(=O)(=O)[O-])nc(C)n1	mol7430	Cc1cc(S(=O)(=O)O)nc(C)n1
1.62000000476837	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[O-])[nH+]c(C)n1,Cc1cc(S(=O)(=O)O)nc(C)n1,Cc1cc(S(=O)(=O)[O-])nc(C)[nH+]1	Cc1cc(S(=O)(=O)[O-])nc(C)n1	mol7430	Cc1cc(S(=O)(=O)O)nc(C)n1
2.5	OCHEM	1	0	CCOC(=O)c1c[nH+]c(C)nc1OCC,CCOC(=O)c1cnc(C)[nH+]c1OCC	CCOC(=O)c1cnc(C)nc1OCC	mol7435	CCOC(=O)c1cnc(C)nc1OCC
2.70000004768372	QSARToolbox	1	0	CCOC(=O)c1c[nH+]c(C)nc1OCC,CCOC(=O)c1cnc(C)[nH+]c1OCC	CCOC(=O)c1cnc(C)nc1OCC	mol7435	CCOC(=O)c1cnc(C)nc1OCC
1.75	OCHEM	1	0	CCOc1ncc(C)c[nH+]1	CCOc1ncc(C)cn1	mol7436	CCOc1ncc(C)cn1
1.07	OCHEM	1	0	CC(C)(C)Oc1nccc[nH+]1	CC(C)(C)Oc1ncccn1	mol33693	CC(C)(C)Oc1ncccn1
1.37000000476837	QSARToolbox	1	0	CC(C)(C)Oc1nccc[nH+]1	CC(C)(C)Oc1ncccn1	mol33693	CC(C)(C)Oc1ncccn1
1.38	OCHEM	1	0	CC(C)Oc1nccc[nH+]1	CC(C)Oc1ncccn1	mol7477	CC(C)Oc1ncccn1
1.58000004291534	QSARToolbox	1	0	CC(C)Oc1nccc[nH+]1	CC(C)Oc1ncccn1	mol7477	CC(C)Oc1ncccn1
0.81	OCHEM	1	0	CC(C)Sc1nccc[nH+]1	CC(C)Sc1ncccn1	mol7481	CC(C)Sc1ncccn1
0.810000002384186	QSARToolbox	1	0	CC(C)Sc1nccc[nH+]1	CC(C)Sc1ncccn1	mol7481	CC(C)Sc1ncccn1
-1.98	OCHEM	2	1	""	""	mol33699	COC1=CC(S)=[N+]C=N1
-1.59	OCHEM	2	1	""	""	mol33700	COC1=NC=[N+]C(S)=C1C
0.78	OCHEM	1	0	COc1ccc(-c2cnc(OC)[nH+]c2)cc1	COc1ccc(-c2cnc(OC)nc2)cc1	mol7488	COc1ccc(-c2cnc(OC)nc2)cc1
0.779999971389771	QSARToolbox	1	0	COc1ccc(-c2cnc(OC)[nH+]c2)cc1	COc1ccc(-c2cnc(OC)nc2)cc1	mol7488	COc1ccc(-c2cnc(OC)nc2)cc1
1.37	OCHEM	1	0	COc1ncc(C)c[nH+]1	COc1ncc(C)cn1	mol7489	COc1ncc(C)cn1
1.66999995708466	QSARToolbox	1	0	COc1ncc(C)c[nH+]1	COc1ncc(C)cn1	mol7489	COc1ncc(C)cn1
3.98	OCHEM	1	0	COc1ccnc(C)[nH+]1,COc1cc[nH+]c(C)n1	COc1ccnc(C)n1	mol7490	COc1ccnc(C)n1
3.98000001907349	QSARToolbox	1	0	COc1ccnc(C)[nH+]1,COc1cc[nH+]c(C)n1	COc1ccnc(C)n1	mol7490	COc1ccnc(C)n1
2.4	OCHEM	1	0	COc1nc[nH+]cc1-c1ccc([N+](=O)[O-])cc1,COc1[nH+]cncc1-c1ccc([N+](=O)[O-])cc1	COc1ncncc1-c1ccc([N+](=O)[O-])cc1	mol33701	COc1ncncc1-c1ccc([N+](=O)[O-])cc1
2.40000009536743	QSARToolbox	1	0	COc1nc[nH+]cc1-c1ccc([N+](=O)[O-])cc1,COc1[nH+]cncc1-c1ccc([N+](=O)[O-])cc1	COc1ncncc1-c1ccc([N+](=O)[O-])cc1	mol33701	COc1ncncc1-c1ccc([N+](=O)[O-])cc1
0.79	OCHEM	1	0	COc1ncc(-c2ccccc2)c[nH+]1	COc1ncc(-c2ccccc2)cn1	mol7494	COc1ncc(-c2ccccc2)cn1
0.790000021457672	QSARToolbox	1	0	COc1ncc(-c2ccccc2)c[nH+]1	COc1ncc(-c2ccccc2)cn1	mol7494	COc1ncc(-c2ccccc2)cn1
0.52	OCHEM	1	0	COc1ccc(-c2cnc(SC)[nH+]c2)cc1	COc1ccc(-c2cnc(SC)nc2)cc1	mol7497	COc1ccc(-c2cnc(SC)nc2)cc1
0.519999980926514	QSARToolbox	1	0	COc1ccc(-c2cnc(SC)[nH+]c2)cc1	COc1ccc(-c2cnc(SC)nc2)cc1	mol7497	COc1ccc(-c2cnc(SC)nc2)cc1
1.62	OCHEM	1	0	COc1cc(SC)[nH+]cn1,COc1cc(SC)nc[nH+]1	COc1cc(SC)ncn1	mol4213	COc1cc(SC)ncn1
1.62000000476837	QSARToolbox	1	0	COc1cc(SC)[nH+]cn1,COc1cc(SC)nc[nH+]1	COc1cc(SC)ncn1	mol4213	COc1cc(SC)ncn1
3.17	OCHEM	1	0	Cc1nc(Oc2ccccc2)cc[nH+]1,Cc1nccc(Oc2ccccc2)[nH+]1	Cc1nccc(Oc2ccccc2)n1	mol7506	Cc1nccc(Oc2ccccc2)n1
3.17000007629395	QSARToolbox	1	0	Cc1nc(Oc2ccccc2)cc[nH+]1,Cc1nccc(Oc2ccccc2)[nH+]1	Cc1nccc(Oc2ccccc2)n1	mol7506	Cc1nccc(Oc2ccccc2)n1
2.33	OCHEM	0	-1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])[nH+]1,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,Cc1nc(S(=O)(=O)[O-])c(C)c(C)[nH+]1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])n1	mol7536	Cc1nc(C)c(C)c(S(=O)(=O)O)n1
2.32999992370605	QSARToolbox	0	-1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])[nH+]1,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,Cc1nc(S(=O)(=O)[O-])c(C)c(C)[nH+]1	Cc1nc(C)c(C)c(S(=O)(=O)[O-])n1	mol7536	Cc1nc(C)c(C)c(S(=O)(=O)O)n1
2.9	OCHEM	1	0	Nc1nc[nH+]cn1,Nc1ncnc[nH+]1,[NH3+]c1ncncn1	Nc1ncncn1	mol7607	Nc1ncncn1
3.97	OCHEM	1	0	Nc1nc(-c2ccc(Cl)cc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(-c2ccc(Cl)cc2)n1,Nc1nc([NH3+])nc(-c2ccc(Cl)cc2)n1	Nc1nc(N)nc(-c2ccc(Cl)cc2)n1	mol33702	Nc1nc(N)nc(-c2ccc(Cl)cc2)n1
-1.9	OCHEM	2	1	""	""	mol33704	SC1=[N+]C=Cc2ccccc21
0.39	OCHEM	1	0	""	""	mol33705	SC1=Cc2ccccc2C=[N+]1
-1.44	OCHEM	2	1	""	""	mol33721	SC1=CC=c2ccccc2=[N+]1
0.77	OCHEM	1	0	""	""	mol33723	SC1=CC=[N+]c2ccccc21
3.69	OCHEM	1	0	C[NH+](C)c1cnc2ccccc2n1,CN(C)c1cnc2ccccc2[nH+]1,CN(C)c1c[nH+]c2ccccc2n1	CN(C)c1cnc2ccccc2n1	mol4673	CN(C)c1cnc2ccccc2n1
8.22	OCHEM	1	0	COc1ccc2c3c1O[C@@H]1[C@@H]([OH2+])C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	mol33737	COc1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
3.6	OCHEM	1	0	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol33738	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
5.09	OCHEM	1	0	Nc1[nH+]c(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)[nH+]c2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1[OH2+],Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H]([OH2+])[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](C[OH2+])[C@H](O)[C@@H]1O,Nc1nc(SC2CCCCC2)nc2c1[nH+]cn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol33739	Nc1nc(SC2CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O
4.0	OCHEM	0	-1	""	""	mol33740	C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O
10.0	OCHEM	0	-1	Nc1ccc(N)c([O-])c1[NH3+],Nc1ccc([NH3+])c(N)c1[O-],Nc1ccc(N)c(O)c1N,Nc1ccc([NH3+])c([O-])c1N	Nc1ccc(N)c([O-])c1N	mol33741	Nc1ccc(N)c(O)c1N
5.21	Baltruschat ChEMBL	1	0	O=c1[nH]cc(C[NH+](CCCl)CCCl)c(=O)[nH]1	O=c1[nH]cc(CN(CCCl)CCCl)c(=O)[nH]1	mol16049	O=c1[nH]cc(CN(CCCl)CCCl)c(=O)[nH]1
4.9	Baltruschat ChEMBL	0	-1	CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1	CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1	mol16050	CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
4.3	Baltruschat ChEMBL	1	0	O=C(NOCCO)c1ccc2c[nH+]cn2c1Nc1ccc(I)cc1F,O=C(NOCCO)c1ccc2cncn2c1[NH2+]c1ccc(I)cc1F	O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F	mol16052	O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
2.03	Baltruschat ChEMBL	2	1	O=C(NOCCO)c1[nH+]cc2cncn2c1[NH2+]c1ccc(I)cc1F,O=C(NOCCO)c1[nH+]cc2c[nH+]cn2c1Nc1ccc(I)cc1F,O=C(NOCCO)c1ncc2c[nH+]cn2c1[NH2+]c1ccc(I)cc1F	O=C(NOCCO)c1ncc2c[nH+]cn2c1Nc1ccc(I)cc1F,O=C(NOCCO)c1ncc2cncn2c1[NH2+]c1ccc(I)cc1F,O=C(NOCCO)c1[nH+]cc2cncn2c1Nc1ccc(I)cc1F	mol16053	O=C(NOCCO)c1ncc2cncn2c1Nc1ccc(I)cc1F
8.6	Baltruschat ChEMBL	1	0	CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	mol16054	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
1.9	Baltruschat ChEMBL	2	1	CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)[nH+]c2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1[nH+]c(C)c3ccccc3[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C	CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c([NH+]2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)[nH+]1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)[nH+]c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3[nH+]1)c(=O)n2C	mol16054	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
11.42	Baltruschat ChEMBL	0	-1	CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl	CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)C[O-])cn2)cc1Cl,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)[N-]c2cnc([C@H](O)CO)cn2)cc1Cl,CS(=O)(=O)c1ccc([C-](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C-](O)CO)cn2)cc1Cl,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H]([O-])CO)cn2)cc1Cl	mol16055	CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc([C@H](O)CO)cn2)cc1Cl
7.2	Baltruschat ChEMBL	1	0	CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	CCCN(CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O,CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O,CCC[NH+](CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	mol16056	CCCN(CCC)CC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
5.4	Baltruschat ChEMBL	2	1	O=C(Cn1cc(Nc2[nH+][nH+]cc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc([NH2+]c2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2n[nH+]cc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc([NH2+]c2[nH+]ncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2n[nH+]cc3cc(OCCCN4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F,O=C(Cn1cc([NH2+]c2n[nH+]cc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2[nH+]ncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2[nH+]ncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F,O=C(Cn1cc([NH2+]c2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F	O=C(Cn1cc(Nc2n[nH+]cc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc([NH2+]c2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2[nH+]ncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F,O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F	mol16057	O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
4.3	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	O=C([O-])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,O=C(O)Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1	mol16058	O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
3.32	Baltruschat ChEMBL	1	0	O=C(O)[C@H]1CCC[NH+](CCC=C(c2ccccc2)c2ccccc2)C1	O=C([O-])[C@H]1CCC[NH+](CCC=C(c2ccccc2)c2ccccc2)C1,O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1	mol16059	O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
9.36	Baltruschat ChEMBL	0	-1	O=C([O-])[C@H]1CCC[NH+](CCC=C(c2ccccc2)c2ccccc2)C1,O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1	O=C([O-])[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1	mol16059	O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
6.47	Baltruschat ChEMBL	1	0	Cc1[nH+]c(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl	Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl	mol16060	Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl
5.29	Baltruschat ChEMBL	0	-1	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	C[C@H]1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	mol16061	C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
8.09	Baltruschat ChEMBL	0	-1	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])[nH+]o2)cc1Cl,CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)O)no2)cc1Cl,CC(C)Oc1ncc(-c2[nH+]c(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl,CC(C)Oc1[nH+]cc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl,CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCCC(=O)[O-])no2)cc1Cl	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl	mol16064	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
7.98	Baltruschat ChEMBL	0	-1	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])[nH+]o2)cc1Cl,CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)O)no2)cc1Cl,CC(C)Oc1ncc(-c2[nH+]c(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl,CC(C)Oc1[nH+]cc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl,CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCC[NH2+][C@H]4CCCC(=O)[O-])no2)cc1Cl	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCN[C@H]4CCCC(=O)[O-])no2)cc1Cl	mol16064	CC(C)Oc1ncc(-c2nc(-c3cccc4c3OCCNC4CCCC(=O)O)no2)cc1Cl
9.15	Baltruschat ChEMBL	0	-1	CC(C)Oc1ccc(-c2[nH+]c(-c3ccc4c(c3)CCN(CCCC(=O)[O-])CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](CCCC(=O)[O-])CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)[O-])CC4)[nH+]o2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)[O-])CC4)no2)cc1C#N	mol16065	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N
7.39	Baltruschat ChEMBL	0	-1	CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCC[NH+](CCCC(=O)[O-])C4)no2)cc1Cl,CC(C)Oc1ccc(-c2[nH+]c(-c3cccc4c3OCCN(CCCC(=O)[O-])C4)no2)cc1Cl,CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)[O-])C4)[nH+]o2)cc1Cl,CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl	CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)[O-])C4)no2)cc1Cl	mol16066	CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(CCCC(=O)O)C4)no2)cc1Cl
7.72	Baltruschat ChEMBL	1	0	COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCC[NH+](C)C1	COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1	mol16067	COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
8.62	Baltruschat ChEMBL	0	-1	CC[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CCNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16069	CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.48	Baltruschat ChEMBL	1	0	CC[NH2+]C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,CCNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CC[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CCNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	mol16069	CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
9.3	Baltruschat ChEMBL	1	0	CC(C)C[C@H](O)[C@H](O)[C@@H]([NH3+])CC1CCCCC1	CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1	mol16071	CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
6.3	Baltruschat ChEMBL	1	0	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)[nH+]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1,CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc([NH3+])n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1,CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)[NH2+]S(=O)(=O)N1CCOCC1,CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[NH+]1CCOCC1	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1	mol16072	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
10.4	Baltruschat ChEMBL	1	0	N=C(N)Oc1ccc(Oc2ccc(OC(N)=[NH2+])cc2)cc1	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1	mol16073	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1
10.7	Baltruschat ChEMBL	0	-1	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1	[N-]=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1	mol16073	N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1
7.0	Baltruschat ChEMBL	-4	-5	O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)O)c([O-])cc3oc-2cc1=O,O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)O)c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1[O-],O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)O)c(=O)cc-3oc2cc1[O-],O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1O,O=C([O-])CCc1cc2c(-c3cccc(C(=O)O)c3C(=O)[O-])c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1[O-]	O=C([O-])CCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCC(=O)[O-])c(=O)cc-3oc2cc1[O-]	mol16074	O=C(O)CCc1cc2c(-c3cccc(C(=O)O)c3C(=O)O)c3cc(CCC(=O)O)c(=O)cc-3oc2cc1O
7.0	Baltruschat ChEMBL	-4	-5	O=C([O-])CCCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)O)c3cc(CCCC(=O)[O-])c(=O)cc-3oc2cc1[O-],O=C([O-])CCCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCCC(=O)[O-])c(=O)cc-3oc2cc1O,O=C([O-])CCCc1cc2c(-c3cccc(C(=O)O)c3C(=O)[O-])c3cc(CCCC(=O)[O-])c(=O)cc-3oc2cc1[O-],O=C([O-])CCCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCCC(=O)O)c(=O)cc-3oc2cc1[O-],O=C([O-])CCCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCCC(=O)O)c([O-])cc3oc-2cc1=O	O=C([O-])CCCc1cc2c(-c3cccc(C(=O)[O-])c3C(=O)[O-])c3cc(CCCC(=O)[O-])c(=O)cc-3oc2cc1[O-]	mol16075	O=C(O)CCCc1cc2c(-c3cccc(C(=O)O)c3C(=O)O)c3cc(CCCC(=O)O)c(=O)cc-3oc2cc1O
5.78	Baltruschat ChEMBL	1	0	CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)[nH+]c1C	CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C	mol16076	CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
4.8	Baltruschat ChEMBL	0	-1	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)[O-])cc21	mol16077	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
4.8	Baltruschat ChEMBL	0	-1	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(-c3noc(=O)[nH]3)cc21	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(-c3noc(=O)[n-]3)cc21	mol16078	CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(-c3noc(=O)[nH]3)cc21
4.7	Baltruschat ChEMBL	1	0	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]n[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+][nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+][nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1	mol16079	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
4.1	Baltruschat ChEMBL	1	0	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]n[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+][nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+][nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cn[nH+]n4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnn[nH+]4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1,C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1,CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4c[nH+]nn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1	mol16079	CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
8.54	Baltruschat ChEMBL	1	0	O=C1NC[C@@H](c2ccccc2)C12CC[NH+]([C@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2	O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2	mol16080	O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
6.89	Baltruschat ChEMBL	1	0	O=C1NC[C@@H](c2ccc(F)cc2)C12CC[NH+]([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2	O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2	mol16081	O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1)CC2
8.85	Baltruschat ChEMBL	1	0	O=C1NC[C@@H](c2ccccc2)C12CC[NH+]([C@H]1CCCC[C@H]1c1ccccc1)CC2	O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2	mol16082	O=C1NC[C@@H](c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
5.5	Baltruschat ChEMBL	0	-1	CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1	CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1	mol16083	CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
10.4	Baltruschat ChEMBL	1	0	N=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)o2)cc1	N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1	mol16084	N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
8.3	Baltruschat ChEMBL	1	0	N/C(=N\O)Nc1ccc(Oc2ccc(N/C(N)=[NH+]/O)cc2)cc1	N/C(=N\[O-])Nc1ccc(Oc2ccc(N/C(N)=[NH+]/O)cc2)cc1,N/C(=N\O)Nc1ccc(Oc2ccc(N/C(N)=N/O)cc2)cc1	mol16085	N/C(=N\O)Nc1ccc(Oc2ccc(N/C(N)=N/O)cc2)cc1
5.4	Baltruschat ChEMBL	1	0	NC(=O)C[NH+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1	NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1	mol16086	NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
9.97	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1	CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[n-]c2c1,CS(=O)(=O)[N-]c1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1	mol16087	CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1
9.63	Baltruschat ChEMBL	0	-1	O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12,O=C(C[NH+]1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc([O-])ccc12	O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc([O-])ccc12,O=C(CN1CCC(Cc2ccccc2)CC1)c1c[n-]c2cc(O)ccc12	mol16088	O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12
9.62	Baltruschat ChEMBL	-1	-2	[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc([O-])cc2O)cc1,Nc1ccc(S(=O)(=O)c2c(O)cc([O-])cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc(O)cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2c([O-])cc(O)cc2O)cc1	Nc1ccc(S(=O)(=O)c2c([O-])cc([O-])cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc([O-])cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2c([O-])cc(O)cc2[O-])cc1	mol16089	Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1
7.69	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc(O)cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2c(O)cc([O-])cc2O)cc1	[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc([O-])cc2O)cc1,Nc1ccc(S(=O)(=O)c2c(O)cc([O-])cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2c([O-])cc(O)cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2c([O-])cc(O)cc2O)cc1	mol16089	Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1
6.5	Baltruschat ChEMBL	-1	-2	O=C1[N-]S(=O)(=O)Nc2[nH]ncc21,O=C1NS(=O)(=O)[N-]c2[nH]ncc21,O=C1NS(=O)(=O)Nc2[n-]ncc21	O=C1NS(=O)(=O)[N-]c2[n-]ncc21,O=C1[N-]S(=O)(=O)Nc2[n-]ncc21,O=C1[N-]S(=O)(=O)[N-]c2[nH]ncc21	mol16090	O=C1NS(=O)(=O)Nc2[nH]ncc21
4.1	Baltruschat ChEMBL	0	-1	NC1=NS(=O)(=O)Nc2[nH]ncc21	NC1=NS(=O)(=O)[N-]c2[nH]ncc21,NC1=NS(=O)(=O)Nc2[n-]ncc21	mol16091	NC1=NS(=O)(=O)Nc2[nH]ncc21
3.2	Baltruschat ChEMBL	0	-1	NC1=NS(=O)(=O)Nc2nsnc21	NC1=NS(=O)(=O)[N-]c2nsnc21	mol16092	NC1=NS(=O)(=O)Nc2nsnc21
4.63	Baltruschat ChEMBL	1	0	CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c([NH+]3CCOCC3)cc21	CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21	mol16093	CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21
10.4	Baltruschat ChEMBL	1	0	O=c1sc2cc(CCCF)ccc2n1CC[NH+]1CCCCCC1	O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1	mol16094	O=c1sc2cc(CCCF)ccc2n1CCN1CCCCCC1
7.6	Baltruschat ChEMBL	2	1	Nc1[nH+]ccc2cc(C[NH3+])ccc12,NCc1ccc2c([NH3+])[nH+]ccc2c1,[NH3+]Cc1ccc2c([NH3+])nccc2c1	Nc1nccc2cc(C[NH3+])ccc12,NCc1ccc2c(N)[nH+]ccc2c1,NCc1ccc2c([NH3+])nccc2c1	mol16095	NCc1ccc2c(N)nccc2c1
7.7	Baltruschat ChEMBL	1	0	COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1C[NH2+]CCO1	COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CNCCO1	mol16096	COc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
6.6	Baltruschat ChEMBL	1	0	COc1ccc(Cn2c(=O)n3[nH+]cnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1,COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[NH+](CC2CCOCC2)CC4)cc1,COc1ccc(Cn2c(=O)n3nc[nH+]c3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1	COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1	mol16097	COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
5.3	Baltruschat ChEMBL	1	0	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2[nH+]ccn2c1	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1	mol16098	O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
3.8	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2,CS(=O)(=O)[NH2+]c1ccc2c(c1)S(=O)(=O)C=C(c1c([O-])c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2,CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c([O-])c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)[NH2+]2	CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c([O-])c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2,CS(=O)(=O)[N-]c1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2	mol16100	CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(c1c(O)c3cc(F)ccc3n(Cc3ccc(F)cc3)c1=O)N2
9.5	Baltruschat ChEMBL	1	0	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1C[NH3+]	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	mol16101	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
9.6	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+]	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN	mol16102	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
2.5	Baltruschat ChEMBL	3	2	C[N+](C)(C)c1ccc2c(c1)CCC/C2=[NH+]\[NH3+]	C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\[NH3+],C[N+](C)(C)c1ccc2c(c1)CCC/C2=[NH+]\N	mol16103	C[N+](C)(C)c1ccc2c(c1)CCC/C2=N\N
9.5	Baltruschat ChEMBL	-2	-3	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	COc1cc(/C=C/C(=O)[CH-]C(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
8.5	Baltruschat ChEMBL	-1	-2	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1[O-]	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
7.28	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
10.12	AttenGpKa training set	-2	-3	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	COc1cc(/C=C/C(=O)[CH-]C(=O)/C=C/c2ccc([O-])c(OC)c2)ccc1[O-]	mol16104	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
5.0	Baltruschat ChEMBL	2	1	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)[nH+]2)CC[NH+](C2COC2)C3)cc1,CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c([nH+]2)C[NH+](C2COC2)CC3)cc1,CCNC(=O)Nc1ccc(-c2nc([NH+]3CCOC[C@@H]3C)c3c([nH+]2)CN(C2COC2)CC3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CC[NH+](C2COC2)C3)cc1,CCNC(=O)Nc1ccc(-c2[nH+]c3c(c(N4CCOC[C@@H]4C)[nH+]2)CCN(C2COC2)C3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)[nH+]2)CCN(C2COC2)C3)cc1	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)[nH+]2)CCN(C2COC2)C3)cc1,CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c([nH+]2)CN(C2COC2)CC3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[NH+](C2COC2)C3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1	mol16107	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
7.6	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[NH+](C(C)C)C3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1,CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c([nH+]2)CN(C(C)C)CC3)cc1,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)[nH+]2)CCN(C(C)C)C3)cc1	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1	mol16108	CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1
7.5	Baltruschat ChEMBL	1	0	CC#Cc1c[nH+]cc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1,CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1	CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1	mol16109	CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
6.59	Baltruschat ChEMBL	1	0	""	""	mol16110	C[C@@H]1CC[C@H]2C(CN3CCN(CCO)CC3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
5.2	Baltruschat ChEMBL	1	0	O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2[nH+]c(-c3c[nH]c4ncc(F)cc34)ncc2F)o1,O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4[nH+]cc(F)cc34)ncc2F)o1,O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2[NH2+]c2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1,O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)[nH+]cc2F)o1	O=c1[nH]c(=O)n(C[C@@H]2[C@H]3CC[C@H](CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1	mol16111	O=c1[nH]c(=O)n(C[C@@H]2C3CCC(CC3)[C@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
2.7	Baltruschat ChEMBL	2	1	Cc1nc2cc[nH+]cc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1[nH+]c2cc[nH+]cc2n2c(-c3ccccc3Cl)nnc12,Cc1[nH+]c2ccncc2n2c(-c3ccccc3Cl)n[nH+]c12,Cc1nc2cc[nH+]cc2n2c(-c3ccccc3Cl)n[nH+]c12,Cc1[nH+]c2ccncc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2ccncc2n2c(-c3ccccc3Cl)[nH+][nH+]c12	Cc1nc2ccncc2n2c(-c3ccccc3Cl)n[nH+]c12,Cc1[nH+]c2ccncc2n2c(-c3ccccc3Cl)nnc12,Cc1nc2cc[nH+]cc2n2c(-c3ccccc3Cl)nnc12,Cc1nc2ccncc2n2c(-c3ccccc3Cl)[nH+]nc12	mol16112	Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12
6.0	Baltruschat ChEMBL	2	1	C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1	C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1	mol16113	CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
2.7	Baltruschat ChEMBL	2	1	CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#[NH+])CC1,CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=[OH+])cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=[OH+])cc2)cc1)C(F)F)C(=[OH+])NC1(C#N)CC1,CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=[OH+])NC1(C#N)CC1,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=[OH+])cc2)cc1)C(F)F)C(=O)NC1(C#[NH+])CC1,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=[OH+])=[OH+])cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1,CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=[OH+])NC1(C#[NH+])CC1	CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1	mol16114	CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
6.81	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
7.1	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
7.09	Baltruschat ChEMBL	1	0	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2[nH+]cnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CC[NH+](c2ncnc3c2oc2ccccc23)CC1,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2nc[nH+]c3c2oc2ccccc23)CC1	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1	mol16115	S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
6.8	Baltruschat ChEMBL	0	-1	N#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	N#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	mol16116	N#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
5.4	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1	C[NH+]1CC[C@H](c2c(O)cc([O-])c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1,C[NH+]1CC[C@H](c2c([O-])cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1	mol16117	CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
8.44	Baltruschat ChEMBL	1	0	CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/C[NH+]3CCCCC3)C[C@H]21	CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]21	mol16118	CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]21
6.85	Baltruschat ChEMBL	1	0	CCOCCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,CCOCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol16122	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1
8.9	Baltruschat ChEMBL	0	-1	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1	CCOCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol16122	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1
7.0	Baltruschat ChEMBL	1	0	COCCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,COCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol16123	COCCNCc1cc2cc(S(N)(=O)=O)oc2s1
9.05	Baltruschat ChEMBL	0	-1	COCCNCc1cc2cc(S(N)(=O)=O)oc2s1	COCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol16123	COCCNCc1cc2cc(S(N)(=O)=O)oc2s1
4.4	Baltruschat ChEMBL	2	1	Cc1cc(Oc2ccccc2Oc2ccccc2)c(C[NH+](C)C)c[nH+]1	Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)c[nH+]1,Cc1cc(Oc2ccccc2Oc2ccccc2)c(C[NH+](C)C)cn1	mol16124	Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1
4.4	Baltruschat ChEMBL	2	1	C[NH2+]Cc1c[nH+]c(C)cc1Oc1ccccc1Oc1ccccc1	CNCc1c[nH+]c(C)cc1Oc1ccccc1Oc1ccccc1,C[NH2+]Cc1cnc(C)cc1Oc1ccccc1Oc1ccccc1	mol16125	CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1
7.85	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol16126	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
8.0	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol16126	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
8.7	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1	O=C1[N-][C@]2(CCOc3ccc(F)cc32)C(=O)N1,O=C1[N-]C(=O)[C@@]2(CCOc3ccc(F)cc32)N1	mol16126	O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
9.5	Baltruschat ChEMBL	1	0	O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CC[NH2+]C1	O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1	mol16128	O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
3.0	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1[nH+]n(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12,O=C([O-])Cc1nn(Cc2[nH+]c3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12	O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12	mol16129	O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
7.1	Baltruschat ChEMBL	0	-1	O=S(=O)(c1ccccc1)c1ccc(O)nn1,O=S(=O)(c1ccccc1)c1ccc([O-])n[nH+]1	O=S(=O)(c1ccccc1)c1ccc([O-])nn1	mol16130	O=S(=O)(c1ccccc1)c1ccc(O)nn1
4.8	Baltruschat ChEMBL	1	0	[NH3+]CCc1c[nH]c2c(O)cc(O)cc12	[NH3+]CCc1c[nH]c2c(O)cc([O-])cc12,[NH3+]CCc1c[nH]c2c([O-])cc(O)cc12,NCCc1c[nH]c2c(O)cc(O)cc12	mol16131	NCCc1c[nH]c2c(O)cc(O)cc12
6.0	Baltruschat ChEMBL	0	-1	Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\NC#N)N2CCCCCC2)c1	Cc1cccc([N-]c2ccncc2S(=O)(=O)/N=C(\NC#N)N2CCCCCC2)c1,Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\[N-]C#N)N2CCCCCC2)c1	mol16133	Cc1cccc(Nc2ccncc2S(=O)(=O)/N=C(\NC#N)N2CCCCCC2)c1
4.4	Baltruschat ChEMBL	1	0	Cc1nc(N)sc1-c1cc[nH+]c(Nc2ccc(N3CCOCC3)cc2)n1,Cc1[nH+]c(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,Cc1nc([NH3+])sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,Cc1nc(N)sc1-c1ccnc(Nc2ccc([NH+]3CCOCC3)cc2)n1,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)[nH+]1,Cc1nc(N)sc1-c1ccnc([NH2+]c2ccc(N3CCOCC3)cc2)n1	Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1	mol16134	Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
5.5	Baltruschat ChEMBL	1	0	Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)[nH+]2)s1,Cc1nc(C)c(-c2cc[nH+]c(Nc3ccc(N(C)C)cc3)n2)s1,Cc1nc(C)c(-c2ccnc([NH2+]c3ccc(N(C)C)cc3)n2)s1,Cc1nc(C)c(-c2ccnc(Nc3ccc([NH+](C)C)cc3)n2)s1,Cc1[nH+]c(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1	Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1	mol16135	Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
7.18	Baltruschat ChEMBL	1	0	C[NH2+]Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12	CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12	mol16136	CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
7.9	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3ccc(Cl)cc3F)nc[nH+]c2cc1OCCCN1CCN(C)CC1,COc1cc2c(Nc3ccc(Cl)cc3F)[nH+]cnc2cc1OCCCN1CCN(C)CC1,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC[NH+]1CCN(C)CC1,COc1cc2c([NH2+]c3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CC[NH+](C)CC1	COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1	mol16137	COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
2.7	Baltruschat ChEMBL	3	2	""	""	mol16138	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1c(F)cccc1F
3.5	Baltruschat ChEMBL	0	-1	COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C	COc1c(CC=C(C)C)c([O-])c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C,COc1c(CC=C(C)C)c(O)c(C(=O)[O-])c(CCc2ccccc2)c1CC=C(C)C	mol16140	COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C
7.93	Baltruschat ChEMBL	1	0	[NH3+][C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1	mol16141	N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
6.94	Baltruschat ChEMBL	0	-1	CC(C)(C)c1cn2nc(S(N)(=O)=O)sc2n1	CC(C)(C)c1cn2nc(S([NH-])(=O)=O)sc2n1	mol16142	CC(C)(C)c1cn2nc(S(N)(=O)=O)sc2n1
6.14	Baltruschat ChEMBL	0	-1	O=C1NC(=O)/C(=C/c2ccccc2)S1	O=C1[N-]C(=O)/C(=C/c2ccccc2)S1	mol16143	O=C1NC(=O)/C(=C/c2ccccc2)S1
8.9	Baltruschat ChEMBL	1	0	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CC[NH+](C)C)C(C)C)c1,Cc1ccc([NH+]2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1	mol16144	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
7.8	Baltruschat ChEMBL	1	0	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CC[NH+](C)C)C(C)C)c1,Cc1ccc([NH+]2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1	mol16144	Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
2.4	Baltruschat ChEMBL	1	0	[NH3+]c1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@@H](C(=O)Nc1ccccc1)CS2	Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)[C@@H](C(=O)Nc1ccccc1)CS2	mol16146	Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(C(=O)Nc1ccccc1)CS2
3.5	Baltruschat ChEMBL	1	0	NC(=O)C1CC[NH+](c2c(Cl)cncc2Cl)CC1,NC(=O)C1CCN(c2c(Cl)c[nH+]cc2Cl)CC1	NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1	mol16147	NC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1
7.4	Baltruschat ChEMBL	0	-1	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[N-]c3cscn3)cc2C#N)C1	mol16151	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
6.5	Baltruschat ChEMBL	1	0	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)[NH2+]c3cscn3)cc2C#N)C1,CCN1CC(n2[nH+]ccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1,CC[NH+]1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1,CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3csc[nH+]3)cc2C#N)C1	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1	mol16151	CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
3.31	Baltruschat ChEMBL	0	-1	COc1ccc(-c2cc(C(=O)[O-])[nH+][nH]2)cc1,COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1	COc1ccc(-c2cc(C(=O)O)n[n-]2)cc1,COc1ccc(-c2cc(C(=O)[O-])n[nH]2)cc1	mol16152	COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
8.1	Baltruschat ChEMBL	2	1	COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[NH+]1C)[NH+](C)CC2	COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CC[NH+]1C)N(C)CC2	mol16154	COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2
8.98	Baltruschat ChEMBL	1	0	CC[C@@H](C[C@H]1COC(N)=[NH+]1)c1ccccc1	CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1	mol16155	CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1
8.07	Baltruschat ChEMBL	1	0	Cc1c(F)cccc1[C@H]1COC(N)=[NH+]1	Cc1c(F)cccc1[C@H]1COC(N)=N1	mol16156	Cc1c(F)cccc1[C@H]1COC(N)=N1
7.2	Baltruschat ChEMBL	1	0	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc([NH+]3CCOCC3)oc2C)C1,COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2[nH+]c(N3CCOCC3)oc2C)C1,COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[NH+](Cc2nc(N3CCOCC3)oc2C)C1	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1	mol16157	COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
7.8	Baltruschat ChEMBL	1	0	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc([NH+]3CCOCC3)oc2C)C1,COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2[nH+]c(N3CCOCC3)oc2C)C1,COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[NH+](Cc2nc(N3CCOCC3)oc2C)C1	COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1	mol16157	COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
7.1	Baltruschat ChEMBL	1	0	CCCN(CCC)c1cc(C)[nH+]c2c(-c3cnc(N(C)C)cc3C)c(C)nn12,CCCN(CCC)c1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn12,CCC[NH+](CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,CCCN(CCC)c1cc(C)nc2c(-c3cnc([NH+](C)C)cc3C)c(C)nn12,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)[nH+]n12	CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12	mol16158	CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
10.23	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCN1C(=O)Nc2ccccc2[C@@H]1c1ccccc1	CCN(CC)CCN1C(=O)Nc2ccccc2[C@@H]1c1ccccc1	mol16159	CCN(CC)CCN1C(=O)Nc2ccccc2C1c1ccccc1
-0.58	Baltruschat ChEMBL	2	1	CCN(CC)C(=[OH+])CN1C(=[OH+])Nc2ccccc2[C@H]1c1ccccc1	CCN(CC)C(=O)CN1C(=[OH+])Nc2ccccc2[C@H]1c1ccccc1,CCN(CC)C(=[OH+])CN1C(=O)Nc2ccccc2[C@H]1c1ccccc1	mol16160	CCN(CC)C(=O)CN1C(=O)Nc2ccccc2C1c1ccccc1
9.8	Baltruschat ChEMBL	1	0	CCc1[nH]c2cc(F)ccc2c1C1CC[NH+](CCCSc2ccc(F)cc2)CC1	CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1	mol16161	CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccc(F)cc2)CC1
4.2	Baltruschat ChEMBL	1	0	Cc1ccc2nc(N)[nH+]c(O)c2c1,Cc1ccc2[nH+]c([NH3+])nc([O-])c2c1,Cc1ccc2[nH+]c(N)nc(O)c2c1,Cc1ccc2nc([NH3+])nc(O)c2c1	Cc1ccc2nc(N)nc(O)c2c1,Cc1ccc2[nH+]c(N)nc([O-])c2c1,Cc1ccc2nc([NH3+])nc([O-])c2c1	mol16163	Cc1ccc2nc(N)nc(O)c2c1
9.4	Baltruschat ChEMBL	0	-1	Cc1ccc2nc(N)nc(O)c2c1,Cc1ccc2[nH+]c(N)nc([O-])c2c1,Cc1ccc2nc([NH3+])nc([O-])c2c1	Cc1ccc2nc(N)nc([O-])c2c1	mol16163	Cc1ccc2nc(N)nc(O)c2c1
3.5	Baltruschat ChEMBL	1	0	Cc1ccc2nc(C)[nH+]c(O)c2c1,Cc1ccc2[nH+]c(C)nc(O)c2c1	Cc1ccc2nc(C)nc(O)c2c1,Cc1ccc2[nH+]c(C)nc([O-])c2c1	mol16164	Cc1ccc2nc(C)nc(O)c2c1
10.2	Baltruschat ChEMBL	0	-1	Cc1ccc2nc(C)nc(O)c2c1,Cc1ccc2[nH+]c(C)nc([O-])c2c1	Cc1ccc2nc(C)nc([O-])c2c1	mol16164	Cc1ccc2nc(C)nc(O)c2c1
4.47	Baltruschat ChEMBL	2	1	CC(C)c1[nH+]c(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1	CC(C)c1nc(COC(N)=O)n(Cc2cc[nH+]cc2)c1Sc1cc(Cl)cc(Cl)c1,CC(C)c1[nH+]c(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1	mol16165	CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
3.95	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1cn2c([nH+]1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2,O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)[nH+]c1)CC2	O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2	mol16166	O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(F)cc3)nc1)CC2
6.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCNC1=Nc2cccc3cccc(c23)N1,CN(C)CCNC1=[NH+]c2cccc3cccc(c23)N1	CN(C)CCNC1=Nc2cccc3cccc(c23)N1	mol16168	CN(C)CCNC1=Nc2cccc3cccc(c23)N1
7.8	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol16169	CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
7.8	Baltruschat ChEMBL	-1	-2	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)([O-])O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)([O-])[O-])c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)([O-])O)c1ccccc1	mol16170	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1
3.4	Baltruschat ChEMBL	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=[OH+])CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(O)(O)=[OH+])c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=[OH+])NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1	mol16170	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1
7.9	Baltruschat ChEMBL	0	-1	O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1	O=C1[N-]C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1	mol16171	O=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S1
9.4	Baltruschat ChEMBL	0	-1	COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1	COC(=O)N([N-]C(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1	mol16175	COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
8.5	Baltruschat ChEMBL	1	0	COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/O)cc2)cc1	COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16176	COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCC[n+]2ccc(/C=N/O)cc2)cc1
5.27	Baltruschat ChEMBL	0	-1	CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	mol16177	CC(C)(C)OC(=O)N[C@@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
7.4	Baltruschat ChEMBL	1	0	CN1CC[NH+](c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1,C[NH+]1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1	mol16178	CN1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
7.4	Baltruschat ChEMBL	1	0	CN1CC[NH+](c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)[nH+]2)CC1,C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3[nH+]2)CC1	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1	mol16179	CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
5.1	Baltruschat ChEMBL	1	0	Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)C3=O	Cc1c2cc[n+](C)cc2c(C)c2c3c([n-]c12)C=CC(=O)C3=O	mol16180	Cc1c2cc[n+](C)cc2c(C)c2c3c([nH]c12)C=CC(=O)C3=O
6.13	Baltruschat ChEMBL	1	0	COc1c([NH+]2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol16181	COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
12.4	Baltruschat ChEMBL	1	0	O=C(c1ccc(Br)cc1)[C@H]1C[NH+]=C2C=CC=CN2C1	O=C(c1ccc(Br)cc1)[C@H]1CN=C2C=CC=CN2C1	mol16182	O=C(c1ccc(Br)cc1)C1CN=C2C=CC=CN2C1
12.4	Baltruschat ChEMBL	1	0	O=C(c1ccccc1)[C@H]1C[NH+]=C2C=CC=CN2C1	O=C(c1ccccc1)[C@H]1CN=C2C=CC=CN2C1	mol16183	O=C(c1ccccc1)C1CN=C2C=CC=CN2C1
4.5	Baltruschat ChEMBL	0	-1	COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1	COc1cc([N-]S(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1	mol16184	COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1
8.5	Baltruschat ChEMBL	0	-1	COc1cc(NS(C)(=O)=O)cc(OC)c1Oc1ccc(C#N)c(Cl)c1	COc1cc([N-]S(C)(=O)=O)cc(OC)c1Oc1ccc(C#N)c(Cl)c1	mol16185	COc1cc(NS(C)(=O)=O)cc(OC)c1Oc1ccc(C#N)c(Cl)c1
8.6	Baltruschat ChEMBL	1	0	N[C@H]1C[C@@H](N2Cc3c[nH+]c(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F,N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)[nH+]c3C2)CC[C@@H]1c1cc(F)c(F)cc1F,[NH3+][C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F,N[C@H]1C[C@@H]([NH+]2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F	N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F	mol16186	N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
7.3	Baltruschat ChEMBL	1	0	N[C@H]1C[C@@H]([NH+]2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F,[NH3+][C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F,N[C@H]1C[C@@H](N2Cc3c[nH+]c(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F,N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)[nH+]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F	N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F	mol16187	N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F
9.0	Baltruschat ChEMBL	0	-1	O=C(/C=C(\[O-])C(=O)N1CC[NH+](c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O,O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O	O=C(/C=C(\[O-])C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O	mol16188	O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O
3.23	Baltruschat ChEMBL	0	-1	CCOP(=O)(OCC)c1ccc(-c2cc([O-])o[nH+]2)o1,CCOP(=O)(OCC)c1ccc(-c2cc(O)on2)o1	CCOP(=O)(OCC)c1ccc(-c2cc([O-])on2)o1	mol16189	CCOP(=O)(OCC)c1ccc(-c2cc(O)on2)o1
9.3	Baltruschat ChEMBL	0	-1	C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1	C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c([O-])c1,C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc([O-])c(O)c1	mol16190	CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
7.7	Baltruschat ChEMBL	1	0	C[NH2+]CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	mol16191	CNCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
4.0	Baltruschat ChEMBL	1	0	Cc1nc2c3ccccc3cc[n+]2c(C)c1O,Cc1[nH+]c2c3ccccc3cc[n+]2c(C)c1[O-]	Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-]	mol16192	Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-]
8.6	Baltruschat ChEMBL	0	-1	O=C1CCC(Cc2ccc(Br)cc2)=C1O	O=C1[CH-]CC(Cc2ccc(Br)cc2)=C1O,O=C1CCC([CH-]c2ccc(Br)cc2)=C1O,O=C1CCC(Cc2ccc(Br)cc2)=C1[O-],O=C1C[CH-]C(Cc2ccc(Br)cc2)=C1O	mol16193	O=C1CCC(Cc2ccc(Br)cc2)=C1O
3.5	Baltruschat ChEMBL	2	1	CC(C)[NH+](Cc1c[nH+]c[nH]1)c1ccc(Cl)cc1	CC(C)[NH+](Cc1cnc[nH]1)c1ccc(Cl)cc1,CC(C)N(Cc1c[nH+]c[nH]1)c1ccc(Cl)cc1	mol16194	CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
3.7	Baltruschat ChEMBL	1	0	Cn1n[nH+][nH+]c1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cn1[nH+]nnc1-c1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cn1nnnc1-c1o[nH+]c(O)c1C[C@H]([NH3+])C(=O)[O-],Cn1[nH+]n[nH+]c1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1[nH+]n[nH+]c1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cn1[nH+]nnc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cn1[nH+][nH+]nc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cn1n[nH+]nc1-c1onc(O)c1C[C@H]([NH3+])C(=O)[O-],Cn1nn[nH+]c1-c1onc(O)c1C[C@H]([NH3+])C(=O)[O-],Cn1n[nH+]nc1-c1onc(O)c1C[C@H](N)C(=O)O,Cn1nnnc1-c1onc(O)c1C[C@H]([NH3+])C(=O)O,Cn1[nH+]nnc1-c1onc(O)c1C[C@H]([NH3+])C(=O)[O-],Cn1n[nH+]nc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cn1[nH+]n[nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1nn[nH+]c1-c1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cn1[nH+][nH+]nc1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1n[nH+]nc1-c1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cn1[nH+][nH+]nc1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1nnnc1-c1o[nH+]c(O)c1C[C@H](N)C(=O)O,Cn1nn[nH+]c1-c1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cn1n[nH+][nH+]c1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1n[nH+][nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1nn[nH+]c1-c1onc(O)c1C[C@H](N)C(=O)O,Cn1[nH+][nH+][nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)[O-],Cn1[nH+]nnc1-c1onc(O)c1C[C@H](N)C(=O)O	Cn1[nH+]nnc1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1nn[nH+]c1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cn1nnnc1-c1o[nH+]c(O)c1C[C@H](N)C(=O)[O-],Cn1n[nH+][nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)[O-],Cn1n[nH+]nc1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1[nH+]n[nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)[O-],Cn1nn[nH+]c1-c1onc(O)c1C[C@H](N)C(=O)[O-],Cn1nnnc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)O,Cn1nn[nH+]c1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1[nH+]nnc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-],Cn1n[nH+]nc1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1[nH+][nH+]nc1-c1onc([O-])c1C[C@H](N)C(=O)[O-],Cn1nnnc1-c1onc(O)c1C[C@H]([NH3+])C(=O)[O-],Cn1nnnc1-c1onc(O)c1C[C@H](N)C(=O)O,Cn1[nH+]nnc1-c1onc([O-])c1C[C@H](N)C(=O)O,Cn1n[nH+]nc1-c1onc([O-])c1C[C@H]([NH3+])C(=O)[O-]	mol16195	Cn1nnnc1-c1onc(O)c1CC(N)C(=O)O
10.1	Baltruschat ChEMBL	-1	-2	CC1=C(C(=O)[O-])[NH2+][C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2[S-])SC1,CC1=C(C(=O)[O-])N[C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2S)SC1,CC1=C(C(=O)O)N[C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2[S-])SC1	CC1=C(C(=O)[O-])N[C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2[S-])SC1	mol16197	CC1=C(C(=O)O)N[C@@H](C2NC(=O)C(c3ccccc3)N=C2S)SC1
5.2	Baltruschat ChEMBL	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]1[O-]	mol16201	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
5.8	Baltruschat ChEMBL	-2	-3	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]1[O-]	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)S)[C@@H]([O-])[C@H]1[O-]	mol16201	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)S)[C@@H](O)[C@H]1O
7.7	Baltruschat ChEMBL	-1	-2	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1[O-]	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H]([O-])[C@H]1[O-]	mol16202	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O
3.72000002861023	QSARToolbox	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1[O-]	mol16202	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)[C@H]1O
7.67	Baltruschat ChEMBL	0	-1	[NH3+]c1ccc(S(=O)(=O)c2ccc(O)cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2ccc([O-])cc2O)cc1	[NH3+]c1ccc(S(=O)(=O)c2ccc([O-])cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2ccc(O)cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2ccc([O-])cc2O)cc1	mol16203	Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1
10.14	Baltruschat ChEMBL	-1	-2	[NH3+]c1ccc(S(=O)(=O)c2ccc([O-])cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2ccc(O)cc2[O-])cc1,Nc1ccc(S(=O)(=O)c2ccc([O-])cc2O)cc1	Nc1ccc(S(=O)(=O)c2ccc([O-])cc2[O-])cc1	mol16203	Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1
9.1	Baltruschat ChEMBL	1	0	C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1c[nH+]ccn1,C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cncc[nH+]1,C[C@H](C1=C(CC[NH+](C)C)Cc2ccccc21)c1cnccn1	C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1	mol16204	C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1
8.5	Baltruschat ChEMBL	1	0	C[C@@H](c1cccc[nH+]1)c1c(CCN(C)C)sc2ccccc12,C[C@@H](c1ccccn1)c1c(CC[NH+](C)C)sc2ccccc12	C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12	mol16205	C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
6.93	Baltruschat ChEMBL	0	-1	N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1	N#Cc1ccc(S(=O)(=O)[N-]c2ccc3cc[nH]c(=O)c3c2)cc1,N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[n-]c(=O)c3c2)cc1	mol16206	N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1
5.97	Baltruschat ChEMBL	0	-1	N#Cc1ccc(S(=O)(=O)Nc2cc3c(=O)[nH]ccc3cc2F)cc1	N#Cc1ccc(S(=O)(=O)[N-]c2cc3c(=O)[nH]ccc3cc2F)cc1,N#Cc1ccc(S(=O)(=O)Nc2cc3c(=O)[n-]ccc3cc2F)cc1	mol16207	N#Cc1ccc(S(=O)(=O)Nc2cc3c(=O)[nH]ccc3cc2F)cc1
7.4	Baltruschat ChEMBL	1	0	CCC[NH+]1CCO[C@H](c2cccc(O)c2)C1	CCC[NH+]1CCO[C@H](c2cccc([O-])c2)C1,CCCN1CCO[C@H](c2cccc(O)c2)C1	mol16208	CCCN1CCO[C@H](c2cccc(O)c2)C1
8.74	Baltruschat ChEMBL	1	0	C[C@@H]1CN(C(=O)[C@@H]2C[NH+](C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1	C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1	mol16209	C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
8.95	Baltruschat ChEMBL	1	0	C[C@@H]1CN(C(=O)[C@@H]2C[NH+](C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1	C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1	mol16210	C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
6.0	Baltruschat ChEMBL	1	0	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1	mol16212	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
3.6	Baltruschat ChEMBL	2	1	CCCN(CCC)C(=O)c1cc(C)cc(C(=[OH+])N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=[OH+])c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=[OH+])c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=[OH+])N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=[OH+])c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=[OH+])N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=[OH+])N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=[OH+])c1	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1	mol16213	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
4.9	Baltruschat ChEMBL	1	0	Cc1nc(N)c2[nH+]nn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1,Cc1nc(N)c2nnn(C[C@H]3CN(Cc4[nH+]ccs4)CCO3)c2n1,Cc1nc(N)c2nnn(C[C@H]3C[NH+](Cc4nccs4)CCO3)c2n1,Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2[nH+]1,Cc1nc(N)c2n[nH+]n(C[C@H]3CN(Cc4nccs4)CCO3)c2n1,Cc1nc([NH3+])c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1,Cc1nc2c(nnn2C[C@H]2CN(Cc3nccs3)CCO2)c(N)[nH+]1	Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1	mol16214	Cc1nc(N)c2nnn(C[C@H]3CN(Cc4nccs4)CCO3)c2n1
5.47	Baltruschat ChEMBL	1	0	O[C@H]1CC[C@H](Nc2nc3c(c[nH+]2)nc(Nc2c(F)cc(F)cc2F)n3[C@H]2CCOC2)CC1,O[C@H]1CC[C@H](Nc2ncc3nc([NH2+]c4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,O[C@H]1CC[C@H](Nc2ncc3[nH+]c(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3[nH+]2)CC1,O[C@H]1CC[C@H]([NH2+]c2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1	O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1	mol16215	O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
5.0	Baltruschat ChEMBL	1	0	CNC(=O)O[C@H]1CCc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,CNC(=O)O[C@H]1CCc2ccc([NH+]3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	mol16216	CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
5.11	Baltruschat ChEMBL	1	0	CNC(=O)O[C@H]1COc2ccc([NH+]3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,CNC(=O)O[C@H]1COc2ccc(N3CC[NH+](C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	mol16217	CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
8.8	Baltruschat ChEMBL	1	0	CCCCNc1c(N(C)CCC[NH+](C)C)c(=O)c1=O,CCCCNc1c([NH+](C)CCCN(C)C)c(=O)c1=O,CCCC[NH2+]c1c(N(C)CCCN(C)C)c(=O)c1=O	CCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O	mol16218	CCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
9.76	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2S1	CC(C)[N-]C1=NS(=O)(=O)c2cc(Cl)ccc2S1	mol16219	CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2S1
10.0	Baltruschat ChEMBL	1	0	OC[C@@H]1[NH+]=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	OC[C@@H]1N=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	mol16220	OC[C@@H]1N=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
1.0	Baltruschat ChEMBL	2	1	Cc1nc2ccc[nH+]c2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2ccc[nH+]c2n2c(-c3ccccc3Cl)n[nH+]c12,Cc1[nH+]c2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12,Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)n[nH+]c12,Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+][nH+]c12	Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)nnc12,Cc1nc2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12,Cc1nc2cccnc2n2c(-c3ccccc3Cl)n[nH+]c12	mol16221	Cc1nc2cccnc2n2c(-c3ccccc3Cl)nnc12
5.0	Baltruschat ChEMBL	1	0	COc1cc([C@H]2C[NH+]=C(c3ccc4c(ccn4C)c3)O2)cc(OC)c1OC	COc1cc([C@H]2CN=C(c3ccc4c(ccn4C)c3)O2)cc(OC)c1OC	mol16226	COc1cc([C@H]2CN=C(c3ccc4c(ccn4C)c3)O2)cc(OC)c1OC
2.4	Baltruschat ChEMBL	0	-1	[NH3+]c1ccc(OS(=O)(=O)[O-])cc1Cl,Nc1ccc(OS(=O)(=O)O)cc1Cl	Nc1ccc(OS(=O)(=O)[O-])cc1Cl	mol16227	Nc1ccc(OS(=O)(=O)O)cc1Cl
7.1	Baltruschat ChEMBL	1	0	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c([NH3+])ncc(F)c2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)[nH+]cc(F)c2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2[NH2+]c1ccc2c(N)ncc(F)c2c1	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1	mol16228	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
8.0	Baltruschat ChEMBL	1	0	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)[nH+]ccc2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2[NH2+]c1cc(F)c2c(N)nccc2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c([NH3+])nccc2c1	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1	mol16229	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1
8.7	Baltruschat ChEMBL	1	0	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)[nH+]ccc2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2[NH2+]c1ccc2c(N)nccc2c1,Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c([NH3+])nccc2c1	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1	mol16230	Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
9.5	Baltruschat ChEMBL	1	0	CNc1nc[nH+]c(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1,CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3[NH+](C)CCCN(C)C)c2)n1,CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCC[NH+](C)C)c2)n1,CNc1ncnc(-c2ccc[nH+]c2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1,CNc1nc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)nc[nH+]1,CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)[nH+]1,C[NH2+]c1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1	CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1	mol16231	CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
8.4	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2	mol16232	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
6.64	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@H]12	CN1[C@@H]2C[C@@H](OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@H]12	mol16233	CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12
6.8	Baltruschat ChEMBL	1	0	C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2nccc[nH+]2)C1,C[C@H](c1[nH]c(=O)c2cnn(C3CCCC3)c2[nH+]1)N1CC(c2ncccn2)C1,C[C@H](c1nc2c(c[nH+]n2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1,C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(c2ncccn2)C1	C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1	mol16234	C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(c2ncccn2)C1
6.9	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)ccc2c1=O	CS(=O)(=O)Nn1c(=O)[n-]c2cc(Cl)ccc2c1=O,CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(Cl)ccc2c1=O	mol16235	CS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)ccc2c1=O
5.5	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@H](c2ccccc2)O1	O=C1[N-]C(=O)[C@H](c2ccccc2)O1,O=c1[nH]c(=O)[c-](-c2ccccc2)o1	mol16236	O=C1NC(=O)C(c2ccccc2)O1
5.46000003814697	QSARToolbox	0	-1	O=C1NC(=O)[C@H](c2ccccc2)O1	O=C1[N-]C(=O)[C@H](c2ccccc2)O1,O=c1[nH]c(=O)[c-](-c2ccccc2)o1	mol16236	O=C1NC(=O)C(c2ccccc2)O1
2.86	Baltruschat ChEMBL	1	0	CC(C)c1[nH+]nc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12,CC(C)c1nnc2ccc(-c3oc[nH+]c3-c3ccc(F)cc3)cn12,CC(C)c1n[nH+]c2ccc(-c3ocnc3-c3ccc(F)cc3)cn12	CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12	mol16237	CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
2.9	Baltruschat ChEMBL	1	0	Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)O)n1,Cn1nnc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)O)[nH+]1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H]([NH3+])C(=O)O)n1,Cn1nc(-c2onc([O-])c2C[C@H](N)C(=O)O)[nH+][nH+]1,Cn1nc(-c2onc(O)c2C[C@H](N)C(=O)O)n[nH+]1,Cn1[nH+]nc(-c2onc(O)c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)[nH+]1,Cn1n[nH+]c(-c2o[nH+]c(O)c2C[C@H](N)C(=O)[O-])n1,Cn1nc(-c2o[nH+]c(O)c2C[C@H](N)C(=O)[O-])n[nH+]1,Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])[nH+]1,Cn1nnc(-c2o[nH+]c(O)c2C[C@H]([NH3+])C(=O)[O-])n1,Cn1nnc(-c2o[nH+]c(O)c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1[nH+]nc(-c2onc([O-])c2C[C@H](N)C(=O)O)[nH+]1,Cn1n[nH+]c(-c2onc(O)c2C[C@H](N)C(=O)O)n1,Cn1[nH+][nH+]c(-c2onc([O-])c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1n[nH+]c(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1,Cn1nc(-c2onc(O)c2C[C@H](N)C(=O)[O-])[nH+][nH+]1,Cn1nc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)O)n[nH+]1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])[nH+]1,Cn1[nH+]nc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])[nH+]1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H](N)C(=O)O)[nH+]1,Cn1nc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n[nH+]1,Cn1nnc(-c2o[nH+]c(O)c2C[C@H](N)C(=O)O)n1,Cn1n[nH+]c(-c2onc(O)c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1nc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])[nH+][nH+]1	Cn1nnc(-c2onc([O-])c2C[C@H](N)C(=O)O)[nH+]1,Cn1nnc(-c2onc(O)c2C[C@H]([NH3+])C(=O)[O-])n1,Cn1[nH+]nc(-c2onc([O-])c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1nc(-c2onc([O-])c2C[C@H](N)C(=O)O)n[nH+]1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])n1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H](N)C(=O)O)n1,Cn1nnc(-c2o[nH+]c(O)c2C[C@H](N)C(=O)[O-])n1,Cn1nc(-c2onc([O-])c2C[C@H](N)C(=O)[O-])[nH+][nH+]1,Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1nnc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)O)n1,Cn1nc(-c2onc(O)c2C[C@H](N)C(=O)[O-])n[nH+]1,Cn1n[nH+]c(-c2onc(O)c2C[C@H](N)C(=O)[O-])n1,Cn1nnc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])[nH+]1,Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1,Cn1n[nH+]c(-c2onc([O-])c2C[C@H](N)C(=O)[O-])[nH+]1,Cn1nc(-c2onc([O-])c2C[C@H]([NH3+])C(=O)[O-])n[nH+]1	mol16238	Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
4.52	Baltruschat ChEMBL	1	0	CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2[nH+]1,C[NH2+]c1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2c[nH+]1,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)[nH+]c2n1	CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1	mol16239	CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
3.5	Baltruschat ChEMBL	1	0	CCC(CC)Oc1cc(C)[nH+]c(Oc2c(C)cc(C)cc2C)c1C	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C	mol16240	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
3.6	Baltruschat ChEMBL	1	0	CCC(CC)Oc1cc(C)[nH+]c(Oc2c(C)cc(C)cc2C)c1C	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C	mol16240	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
4.97	Baltruschat ChEMBL	1	0	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)[nH+]c2C)c1C,CCC(CC)Oc1cc(C)[nH+]c(Oc2c(C)cc(C)nc2C)c1C	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C	mol16241	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C
6.8	Baltruschat ChEMBL	-1	-2	Cc1ccc(-c2cc3c([NH2+]CP(=O)([O-])[O-])ncnc3s2)cc1,Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])nc[nH+]c3s2)cc1,Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])[nH+]cnc3s2)cc1,Cc1ccc(-c2cc3c(NCP(=O)([O-])O)ncnc3s2)cc1	Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])ncnc3s2)cc1	mol16242	Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
7.7	Baltruschat ChEMBL	-1	-2	Cc1ccc(-c2cc3c(CCP(=O)([O-])[O-])nc[nH+]c3s2)cc1,Cc1ccc(-c2cc3c(CCP(=O)([O-])O)ncnc3s2)cc1,Cc1ccc(-c2cc3c(CCP(=O)([O-])[O-])[nH+]cnc3s2)cc1	Cc1ccc(-c2cc3c(CCP(=O)([O-])[O-])ncnc3s2)cc1	mol16243	Cc1ccc(-c2cc3c(CCP(=O)(O)O)ncnc3s2)cc1
9.48	Baltruschat ChEMBL	1	0	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC[NH3+])[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol16244	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
8.5	Baltruschat ChEMBL	1	0	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC[NH+](C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol16245	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
6.2	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1CCN(OCc2ccccc2)C1=O	N[C@@H]1CCN(OCc2ccccc2)C1=O	mol16246	NC1CCN(OCc2ccccc2)C1=O
6.6	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1CCN(OCc2ccccc2)C1=O	N[C@@H]1CCN(OCc2ccccc2)C1=O	mol16246	NC1CCN(OCc2ccccc2)C1=O
4.2	Baltruschat ChEMBL	2	1	C[C@@H]1C[C@H](N)C[C@H](c2cc[nH+]cc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)[nH+]2)C1,C[C@@H]1C[C@H]([NH3+])C[C@H](c2cc[nH+]cc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,C[C@@H]1C[C@H]([NH3+])C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)[nH+]2)C1	C[C@@H]1C[C@H](N)C[C@H](c2cc[nH+]cc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,C[C@@H]1C[C@H]([NH3+])C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)[nH+]2)C1	mol16247	C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
8.04	Baltruschat ChEMBL	1	0	CC(C)=CCOC[n+]1ccn(C)c1/C=N/O	CC(C)=CCOC[n+]1ccn(C)c1/C=N/[O-]	mol16248	CC(C)=CCOC[n+]1ccn(C)c1/C=N/O
7.6	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2[N-]S(=O)(=O)C(F)(F)F)cc1	mol16249	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C2CCCCC2NS(=O)(=O)C(F)(F)F)cc1
5.78	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F,O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)cc1)c1[nH+]c(-c2ccccc2)oc1C(F)(F)F	O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F	mol16250	O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
6.5	Baltruschat ChEMBL	1	0	Cc1cc(OCCN2CCOCC2)[nH+]n1-c1ccc2ccccc2c1,Cc1cc(OCC[NH+]2CCOCC2)nn1-c1ccc2ccccc2c1	Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1	mol16251	Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
6.5	Baltruschat ChEMBL	1	0	NC(=O)CC[NH+]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1	NC(=O)CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1	mol16252	NC(=O)CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
7.5	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@H]2O)cc1F	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](F)[C@H]2O)cc1F	mol16253	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C(O)[C@H](F)C2O)cc1F
9.13	Baltruschat ChEMBL	1	0	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C	mol16254	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
5.5	Baltruschat ChEMBL	2	1	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC([NH+](c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3ccc[nH+]c3)CC2)CC1,Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1	mol16255	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
11.0	Baltruschat ChEMBL	1	0	C1C[C@H]2CC[C@@H]1C[NH2+]2	C1C[C@H]2CC[C@@H]1CN2	mol16256	C1CC2CCC1CN2
4.2	Baltruschat ChEMBL	0	-1	Cc1c(CC(=O)[O-])c(-c2ccccc2)[nH+]n1Cc1ccccc1S(=O)(=O)c1ccccc1,Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1	Cc1c(CC(=O)[O-])c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1	mol16257	Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
4.2	Baltruschat ChEMBL	0	-1	Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O,Cc1[nH+]n(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)[O-]	Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)[O-]	mol16258	Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
5.3	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccn[nH+]1,COc1cc2c(Nc3ccc(Br)cc3F)[nH+]cnc2cc1OCCn1ccnn1,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1cc[nH+]n1,COc1cc2c([NH2+]c3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,COc1cc2c(Nc3ccc(Br)cc3F)nc[nH+]c2cc1OCCn1ccnn1	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1	mol16259	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
10.14	Baltruschat ChEMBL	1	0	NC[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C[NH3+]	NC[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1CN	mol16260	NCC1C2c3ccccc3C(c3ccccc32)C1CN
7.5	Baltruschat ChEMBL	1	0	CCN1CCN(c2nc(C)[nH+]c3sc(-c4ccccc4)cc23)CC1,CC[NH+]1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1,CCN1CCN(c2[nH+]c(C)nc3sc(-c4ccccc4)cc23)CC1,CCN1CC[NH+](c2nc(C)nc3sc(-c4ccccc4)cc23)CC1	CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1	mol16261	CCN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1
7.2	Baltruschat ChEMBL	1	0	CC(C)C[C@]1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O	CC(C)C[C@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O	mol16269	CC(C)CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
4.4	Baltruschat ChEMBL	1	0	CC1(C)C(=O)NC(=[NH2+])N1CCc1cccc(Cl)c1	CC1(C)C(=O)NC(=N)N1CCc1cccc(Cl)c1	mol16270	CC1(C)C(=O)NC(=N)N1CCc1cccc(Cl)c1
4.9	Baltruschat ChEMBL	0	-1	c1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1	c1ccc(-c2cnc3[n-]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1,c1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[n-]5)cc4)c3c2)cc1	mol16271	c1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
4.2	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1,O=C([O-])c1ccc(-c2c[nH]c3[nH+]cc(-c4ccccc4)cc23)cc1	O=C(O)c1ccc(-c2c[n-]c3ncc(-c4ccccc4)cc23)cc1,O=C([O-])c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1	mol16272	O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
5.3	Baltruschat ChEMBL	0	-1	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccccc2oc1=O	mol16273	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
3.7	Baltruschat ChEMBL	0	-1	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccccc2oc1=O	mol16274	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
8.65	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3,O=C([O-])Cc1ccc2[nH]c3c(c2c1)C[NH+](Cc1ccccc1)CC3	O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3,O=C(O)Cc1ccc2[n-]c3c(c2c1)CN(Cc1ccccc1)CC3	mol16276	O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
4.34	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccc2[nH]c3c(c2c1)C[NH+](Cc1ccccc1)CC3	O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3,O=C([O-])Cc1ccc2[nH]c3c(c2c1)C[NH+](Cc1ccccc1)CC3	mol16276	O=C(O)Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3
3.8	Baltruschat ChEMBL	1	0	CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)[NH2+]2	CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2	mol16277	CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
2.75	Baltruschat ChEMBL	1	0	C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc([NH3+])[nH+]2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc([NH3+])[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc([NH3+])[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc([NH3+])n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)O	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc([NH3+])n2)C(=O)N1S(=O)(=O)O,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc(N)[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc([NH3+])[nH+]2)C(=O)N1S(=O)(=O)[O-],C[C@H]1[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)[O-])c2csc([NH3+])n2)C(=O)N1S(=O)(=O)[O-]	mol16278	C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
2.1	Baltruschat ChEMBL	1	0	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc([NH3+])[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)O)c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)O)c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc([NH3+])[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=[NH+]\OCC(=O)[O-])c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	mol16280	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
2.6	Baltruschat ChEMBL	1	0	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+][nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+][nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+][nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]n[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+][nH+][nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]n[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+][nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+][nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]n[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+][nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
8.89999961853027	QSARToolbox	-1	-2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
3.13	AttenGpKa training set	0	-1	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+][nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]n[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+][nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
8.99	AttenGpKa training set	-1	-2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH+]n4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4n[nH+]nn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4[nH+]nnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc([O-])cc2)C(=O)C1=O	mol16281	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
5.98	Baltruschat ChEMBL	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	mol16282	Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
8.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCC=C1c2ccccc2COc2ccccc21	CN(C)CCC=C1c2ccccc2COc2ccccc21	mol16285	CN(C)CCC=C1c2ccccc2COc2ccccc21
9.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCC=C1c2ccccc2COc2ccccc21	CN(C)CCC=C1c2ccccc2COc2ccccc21	mol16285	CN(C)CCC=C1c2ccccc2COc2ccccc21
9.37	Baltruschat ChEMBL	1	0	C[NH+](C)CCC=C1c2ccccc2COc2ccccc21	CN(C)CCC=C1c2ccccc2COc2ccccc21	mol16285	CN(C)CCC=C1c2ccccc2COc2ccccc21
4.6	Baltruschat ChEMBL	1	0	Nc1cc([NH+]2CCCCC2)nc(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc(N)[n+]1O,Nc1cc(N2CCCCC2)[nH+]c(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc([NH3+])[n+]1[O-],Nc1nc(N2CCCCC2)cc([NH3+])[n+]1[O-]	Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]	mol16287	Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
9.3	Baltruschat ChEMBL	1	0	C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	mol16288	CN1CCOC(c2ccccc2)c2ccccc2C1
8.34	AttenGpKa training set	1	0	C[NH+]1CCO[C@H](c2ccccc2)c2ccccc2C1	CN1CCO[C@H](c2ccccc2)c2ccccc2C1	mol16288	CN1CCOC(c2ccccc2)c2ccccc2C1
8.05	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.8	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.3	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.52	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
9.13	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.1	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
13.93	Baltruschat ChEMBL	0	-1	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H]([O-])c1ccnc2ccc(OC)cc12	mol16290	C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
9.07	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
10.37	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1	CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)c1	mol16292	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
1.9	Baltruschat ChEMBL	0	-1	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	mol16296	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
2.0	AttenGpKa training set	0	-1	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1	mol16296	O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
9.5	Baltruschat ChEMBL	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol16298	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
9.17	AttenGpKa training set	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol16298	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
8.8	Baltruschat ChEMBL	1	0	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol16299	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.13	Baltruschat ChEMBL	1	0	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol16299	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
3.1	Baltruschat ChEMBL	2	1	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol16299	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
1.6	Baltruschat ChEMBL	2	1	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	mol16299	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.5	Baltruschat ChEMBL	1	0	C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol16299	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.9	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1CCCc2ccc(CC(C)(C)C)cc21	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21	mol16300	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21
5.8	Baltruschat ChEMBL	1	0	CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2	CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2	mol16301	CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2
4.0	Baltruschat ChEMBL	2	1	COc1ccccc1C[NH2+][C@H]1CCC[NH2+][C@H]1c1ccccc1	COc1ccccc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1,COc1ccccc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1	mol16302	COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
8.7	Baltruschat ChEMBL	1	0	COc1ccccc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1,COc1ccccc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1	COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1	mol16302	COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
3.85	Baltruschat ChEMBL	0	-1	O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])C(=O)CC(=O)c1ccc(-c2ccccc2)cc1	mol16303	O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1
3.34	Baltruschat ChEMBL	0	-1	O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1	O=C([O-])C(=O)CC(=O)c1ccc(-c2ccccc2)cc1	mol16303	O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)cc1
4.62	Baltruschat ChEMBL	0	-1	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc([NH+](CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc([NH+](CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,COc1ccc(S(=O)(=O)[NH+](CC(=O)[O-])c2ccc([NH+](CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1,COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc([NH+](CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1	mol16304	COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
9.2	Baltruschat ChEMBL	1	0	O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)CC1	O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1	mol16305	O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1
8.8	Baltruschat ChEMBL	1	0	CS(=O)(=O)C1(c2cc([NH+]3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1,CS(=O)(=O)C1(c2cc(N3CCOCC3)[nH+]c(-c3cccc4[nH]ccc34)n2)CCNCC1,CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC[NH2+]CC1,CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)[nH+]2)CCNCC1	CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1	mol16306	CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
2.5	Baltruschat ChEMBL	3	2	C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C,C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1[nH+]cn2C	C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1[nH+]cn2C,CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1[nH+]cn2C,C[NH2+]c1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C,CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1[nH+]cn2C,CNc1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)[nH+]3)cc2c2c1ncn2C,C[NH2+]c1[nH+]c2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C	mol16307	CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
7.93	Baltruschat ChEMBL	1	0	C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cc3c(Nc3cc(C4CC4)[nH]n3)[nH+]2)CCN1,C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC[NH2+]1,C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH][nH+]3)c3cc(Cl)ccc3n2)CCN1,C[C@@H]1CN(C(=O)c2nc([NH2+]c3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1,C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3[nH+]2)CCN1	C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1	mol16308	C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
9.62	Baltruschat ChEMBL	0	-1	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5	mol16309	COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
8.31	Baltruschat ChEMBL	1	0	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc([O-])c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5	mol16309	COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
6.56	Baltruschat ChEMBL	0	-1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)CO[P@@](=O)([O-])O)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)([O-])[O-])c(I)c1	mol16310	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)([O-])O)c(I)c1
4.1	Baltruschat ChEMBL	1	0	FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)[nH+]nc12,FC(F)(F)c1c([NH+]2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)n[nH+]c12	FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12	mol16311	FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12
8.9	Baltruschat ChEMBL	0	-1	N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1	N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[n-]cnc3Cl)c2F)c1	mol16312	N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1
5.85	Baltruschat ChEMBL	0	-1	O=c1c(-c2nnn[nH]2)coc2ccccc12	O=c1c(-c2nnn[n-]2)coc2ccccc12	mol16314	O=c1c(-c2nnn[nH]2)coc2ccccc12
7.0	Baltruschat ChEMBL	0	-1	CC(C)CCN1CC(=O)N=N1	""	mol16315	CC(C)CCN1CC(=O)N=N1
6.4	Baltruschat ChEMBL	0	-1	Cn1n[nH+]c(O)c1C[C@@H](N)C(=O)[O-],Cn1[nH+]nc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cn1[nH+]nc([O-])c1C[C@@H](N)C(=O)O,Cn1[nH+]nc(O)c1C[C@@H](N)C(=O)[O-],Cn1nnc(O)c1C[C@@H](N)C(=O)O,Cn1nnc(O)c1C[C@@H]([NH3+])C(=O)[O-],Cn1nnc([O-])c1C[C@@H]([NH3+])C(=O)O	Cn1nnc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cn1nnc([O-])c1C[C@@H](N)C(=O)O,Cn1[nH+]nc([O-])c1C[C@@H](N)C(=O)[O-],Cn1nnc(O)c1C[C@@H](N)C(=O)[O-]	mol16316	Cn1nnc(O)c1CC(N)C(=O)O
6.42	Baltruschat ChEMBL	0	-1	Cn1n[nH+]c(O)c1C[C@@H](N)C(=O)[O-],Cn1[nH+]nc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cn1[nH+]nc([O-])c1C[C@@H](N)C(=O)O,Cn1[nH+]nc(O)c1C[C@@H](N)C(=O)[O-],Cn1nnc(O)c1C[C@@H](N)C(=O)O,Cn1nnc(O)c1C[C@@H]([NH3+])C(=O)[O-],Cn1nnc([O-])c1C[C@@H]([NH3+])C(=O)O	Cn1nnc([O-])c1C[C@@H]([NH3+])C(=O)[O-],Cn1nnc([O-])c1C[C@@H](N)C(=O)O,Cn1[nH+]nc([O-])c1C[C@@H](N)C(=O)[O-],Cn1nnc(O)c1C[C@@H](N)C(=O)[O-]	mol16316	Cn1nnc(O)c1CC(N)C(=O)O
6.9	Baltruschat ChEMBL	1	0	CCC(CC)Nc1cc(C)[nH+]c(Oc2c(C)cc(C)cc2C)c1C,CCC(CC)[NH2+]c1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C	mol16322	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
9.3	Baltruschat ChEMBL	1	0	CCC(CC)Nc1cc(C)[nH+]c(Nc2c(C)cc(C)cc2C)c1C,CCC(CC)[NH2+]c1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C,CCC(CC)Nc1cc(C)nc([NH2+]c2c(C)cc(C)cc2C)c1C	CCC(CC)Nc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C	mol16323	CCC(CC)Nc1cc(C)nc(Nc2c(C)cc(C)cc2C)c1C
3.5	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)[nH+]n1CC(=O)[O-],Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)[O-]	mol16324	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
7.2	Baltruschat ChEMBL	1	0	Cc1nnc(C(C)C)n1C1CC[NH+](CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1,Cc1[nH+]nc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1,Cc1n[nH+]c(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1	Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1	mol16325	Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
7.7	Baltruschat ChEMBL	1	0	Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Cc1n[nH+]c(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,Cc1[nH+]nc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	mol16326	Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
7.8	Baltruschat ChEMBL	1	0	CCN(C(=O)Cc1ccc(OC)cc1)C1CC[NH+]([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	CCN(C(=O)Cc1ccc(OC)cc1)C1CCN([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1	mol16327	CCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
8.2	Baltruschat ChEMBL	1	0	COc1ccc(CC(=O)NC2CC[NH+](CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1	COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1	mol16328	COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1
8.7	Baltruschat ChEMBL	1	0	CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol16329	CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
8.8	Baltruschat ChEMBL	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc([O-])c1O,O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1[O-]	mol16330	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O
3.9	Baltruschat ChEMBL	0	-1	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1	mol16331	Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1
7.65	Baltruschat ChEMBL	1	0	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH2+]CCCC(N)=O)c3ccccc3)c2=O)c1F	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(N)=O)c3ccccc3)c2=O)c1F	mol16332	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(N)=O)c3ccccc3)c2=O)c1F
4.16	Baltruschat ChEMBL	1	0	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH2+]CCCC(=O)O)c3ccccc3)c2=O)c1F	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H]([NH2+]CCCC(=O)[O-])c3ccccc3)c2=O)c1F,COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F	mol16333	COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
8.2	Baltruschat ChEMBL	1	0	C/C(Nc1ccc(F)cc1)=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1	mol16335	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1
8.49	Baltruschat ChEMBL	1	0	C/C(NCc1ccc(F)cc1)=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccc(F)cc1	mol16336	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccc(F)cc1
8.3	Baltruschat ChEMBL	1	0	C/C(=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1	mol16337	C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
9.9	Baltruschat ChEMBL	1	0	CN1CCCC/C1=[NH+]\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2	CN1CCCC/C1=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2	mol16338	CN1CCCC/C1=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
4.2	Baltruschat ChEMBL	1	0	N#C[C@H](c1ccc(O)cc1)[NH+]1CCCCC1	N#C[C@H](c1ccc([O-])cc1)[NH+]1CCCCC1,N#C[C@H](c1ccc(O)cc1)N1CCCCC1	mol16340	N#CC(c1ccc(O)cc1)N1CCCCC1
4.0	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C#N)[NH+]2CCCCC2)cc1OC	COc1ccc([C@H](C#N)N2CCCCC2)cc1OC	mol16341	COc1ccc(C(C#N)N2CCCCC2)cc1OC
4.3	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C#N)[NH+]2CCCC2)cc1OC	COc1ccc([C@H](C#N)N2CCCC2)cc1OC	mol16342	COc1ccc(C(C#N)N2CCCC2)cc1OC
2.2	Baltruschat ChEMBL	1	0	COc1ccc([C@H](C#N)[NH+]2CCOCC2)cc1OC	COc1ccc([C@H](C#N)N2CCOCC2)cc1OC	mol16343	COc1ccc(C(C#N)N2CCOCC2)cc1OC
7.6	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CCN(C)CC2)cc1OC,COc1ccc([C@@H](C#N)N2CC[NH+](C)CC2)cc1OC	COc1ccc([C@@H](C#N)N2CCN(C)CC2)cc1OC	mol16344	COc1ccc(C(C#N)N2CCN(C)CC2)cc1OC
4.0	Baltruschat ChEMBL	1	0	N#C[C@H](c1ccc2c(c1)OCO2)[NH+]1CCCCC1	N#C[C@H](c1ccc2c(c1)OCO2)N1CCCCC1	mol16345	N#CC(c1ccc2c(c1)OCO2)N1CCCCC1
4.3	Baltruschat ChEMBL	1	0	N#C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCCC1	N#C[C@@H](c1ccc2c(c1)OCO2)N1CCCC1	mol16346	N#CC(c1ccc2c(c1)OCO2)N1CCCC1
2.2	Baltruschat ChEMBL	1	0	N#C[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCOCC1	N#C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1	mol16347	N#CC(c1ccc2c(c1)OCO2)N1CCOCC1
7.6	Baltruschat ChEMBL	1	0	CN1CC[NH+]([C@@H](C#N)c2ccc3c(c2)OCO3)CC1,C[NH+]1CCN([C@@H](C#N)c2ccc3c(c2)OCO3)CC1	CN1CCN([C@@H](C#N)c2ccc3c(c2)OCO3)CC1	mol16348	CN1CCN(C(C#N)c2ccc3c(c2)OCO3)CC1
3.9	Baltruschat ChEMBL	1	0	COc1cc([C@@H](C#N)[NH+]2CCCCC2)cc(OC)c1OC	COc1cc([C@@H](C#N)N2CCCCC2)cc(OC)c1OC	mol16349	COc1cc(C(C#N)N2CCCCC2)cc(OC)c1OC
4.2	Baltruschat ChEMBL	1	0	COc1cc([C@H](C#N)[NH+]2CCCC2)cc(OC)c1OC	COc1cc([C@H](C#N)N2CCCC2)cc(OC)c1OC	mol16350	COc1cc(C(C#N)N2CCCC2)cc(OC)c1OC
2.1	Baltruschat ChEMBL	1	0	COc1cc([C@@H](C#N)[NH+]2CCOCC2)cc(OC)c1OC	COc1cc([C@@H](C#N)N2CCOCC2)cc(OC)c1OC	mol16351	COc1cc(C(C#N)N2CCOCC2)cc(OC)c1OC
7.6	Baltruschat ChEMBL	1	0	COc1cc([C@H](C#N)N2CC[NH+](C)CC2)cc(OC)c1OC,COc1cc([C@H](C#N)[NH+]2CCN(C)CC2)cc(OC)c1OC	COc1cc([C@H](C#N)N2CCN(C)CC2)cc(OC)c1OC	mol16352	COc1cc(C(C#N)N2CCN(C)CC2)cc(OC)c1OC
4.0	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CCCCC2)cc1O	COc1ccc([C@@H](C#N)[NH+]2CCCCC2)cc1[O-],COc1ccc([C@@H](C#N)N2CCCCC2)cc1O	mol16353	COc1ccc(C(C#N)N2CCCCC2)cc1O
4.3	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CCCC2)cc1O	COc1ccc([C@@H](C#N)N2CCCC2)cc1O,COc1ccc([C@@H](C#N)[NH+]2CCCC2)cc1[O-]	mol16354	COc1ccc(C(C#N)N2CCCC2)cc1O
2.2	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CCOCC2)cc1O	COc1ccc([C@@H](C#N)N2CCOCC2)cc1O,COc1ccc([C@@H](C#N)[NH+]2CCOCC2)cc1[O-]	mol16355	COc1ccc(C(C#N)N2CCOCC2)cc1O
7.7	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C#N)[NH+]2CC[NH+](C)CC2)cc1[O-],COc1ccc([C@@H](C#N)[NH+]2CCN(C)CC2)cc1O,COc1ccc([C@@H](C#N)N2CC[NH+](C)CC2)cc1O	COc1ccc([C@@H](C#N)[NH+]2CCN(C)CC2)cc1[O-],COc1ccc([C@@H](C#N)N2CCN(C)CC2)cc1O,COc1ccc([C@@H](C#N)N2CC[NH+](C)CC2)cc1[O-]	mol16356	COc1ccc(C(C#N)N2CCN(C)CC2)cc1O
4.1	Baltruschat ChEMBL	1	0	COc1cc([C@@H](C#N)[NH+]2CCCCC2)ccc1O	COc1cc([C@@H](C#N)N2CCCCC2)ccc1O,COc1cc([C@@H](C#N)[NH+]2CCCCC2)ccc1[O-]	mol16357	COc1cc(C(C#N)N2CCCCC2)ccc1O
4.4	Baltruschat ChEMBL	1	0	COc1cc([C@H](C#N)[NH+]2CCCC2)ccc1O	COc1cc([C@H](C#N)[NH+]2CCCC2)ccc1[O-],COc1cc([C@H](C#N)N2CCCC2)ccc1O	mol16358	COc1cc(C(C#N)N2CCCC2)ccc1O
2.3	Baltruschat ChEMBL	1	0	COc1cc([C@H](C#N)[NH+]2CCOCC2)ccc1O	COc1cc([C@H](C#N)[NH+]2CCOCC2)ccc1[O-],COc1cc([C@H](C#N)N2CCOCC2)ccc1O	mol16359	COc1cc(C(C#N)N2CCOCC2)ccc1O
7.7	Baltruschat ChEMBL	1	0	COc1cc([C@@H](C#N)[NH+]2CC[NH+](C)CC2)ccc1[O-],COc1cc([C@@H](C#N)[NH+]2CCN(C)CC2)ccc1O,COc1cc([C@@H](C#N)N2CC[NH+](C)CC2)ccc1O	COc1cc([C@@H](C#N)[NH+]2CCN(C)CC2)ccc1[O-],COc1cc([C@@H](C#N)N2CCN(C)CC2)ccc1O,COc1cc([C@@H](C#N)N2CC[NH+](C)CC2)ccc1[O-]	mol16360	COc1cc(C(C#N)N2CCN(C)CC2)ccc1O
4.5	Baltruschat ChEMBL	1	0	N#C[C@@H](c1ccc(O)cc1)[NH+]1CCCC1	N#C[C@@H](c1ccc(O)cc1)N1CCCC1,N#C[C@@H](c1ccc([O-])cc1)[NH+]1CCCC1	mol16361	N#CC(c1ccc(O)cc1)N1CCCC1
2.4	Baltruschat ChEMBL	1	0	N#C[C@@H](c1ccc(O)cc1)[NH+]1CCOCC1	N#C[C@@H](c1ccc(O)cc1)N1CCOCC1,N#C[C@@H](c1ccc([O-])cc1)[NH+]1CCOCC1	mol16362	N#CC(c1ccc(O)cc1)N1CCOCC1
7.7	Baltruschat ChEMBL	1	0	C[NH+]1CCN([C@H](C#N)c2ccc(O)cc2)CC1,CN1CC[NH+]([C@H](C#N)c2ccc(O)cc2)CC1,C[NH+]1CC[NH+]([C@H](C#N)c2ccc([O-])cc2)CC1	C[NH+]1CCN([C@H](C#N)c2ccc([O-])cc2)CC1,CN1CC[NH+]([C@H](C#N)c2ccc([O-])cc2)CC1,CN1CCN([C@H](C#N)c2ccc(O)cc2)CC1	mol16363	CN1CCN(C(C#N)c2ccc(O)cc2)CC1
7.2	Baltruschat ChEMBL	1	0	C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)[nH+]c2n(CC2CC2)c1=O,C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3cc[nH+]c4ccc(Cl)cc34)nc2n(CC2CC2)c1=O,C#CCn1c(=O)c2c(-c3c[nH+]cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O	C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O	mol16371	C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
1.93	Baltruschat ChEMBL	1	0	O=S(=O)([NH2+]c1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1,O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)[nH+]1)c1ccc(Br)s1	O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1	mol16372	O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccc(Br)s1
3.48	Baltruschat ChEMBL	1	0	O=S(=O)(Nc1cc(Sc2cccc3ccc[nH+]c23)c(O)c2ccccc12)c1ccc(F)cc1,O=S(=O)([NH2+]c1cc(Sc2cccc3ccc[nH+]c23)c([O-])c2ccccc12)c1ccc(F)cc1,O=S(=O)([NH2+]c1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1	O=S(=O)(Nc1cc(Sc2cccc3ccc[nH+]c23)c([O-])c2ccccc12)c1ccc(F)cc1,O=S(=O)([NH2+]c1cc(Sc2cccc3cccnc23)c([O-])c2ccccc12)c1ccc(F)cc1,O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1	mol16373	O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccc(F)cc1
3.48	Baltruschat ChEMBL	1	0	O=S(=O)([NH2+]c1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1,O=S(=O)([NH2+]c1cc(Sc2cccc3ccc[nH+]c23)c([O-])c2ccccc12)c1ccccc1,O=S(=O)(Nc1cc(Sc2cccc3ccc[nH+]c23)c(O)c2ccccc12)c1ccccc1	O=S(=O)([NH2+]c1cc(Sc2cccc3cccnc23)c([O-])c2ccccc12)c1ccccc1,O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1,O=S(=O)(Nc1cc(Sc2cccc3ccc[nH+]c23)c([O-])c2ccccc12)c1ccccc1	mol16374	O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
5.56	Baltruschat ChEMBL	1	0	O=S(=O)([NH2+]c1cc2c(c3ccccc13)O[C@@]1(N3CCOCC3)CCCC[C@@H]21)c1ccccc1,O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1([NH+]3CCOCC3)CCCC[C@@H]21)c1ccccc1	O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1(N3CCOCC3)CCCC[C@@H]21)c1ccccc1	mol16377	O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1
-0.69	Baltruschat ChEMBL	2	1	[NH3+]c1c(S(=O)(=O)c2ccccc2)sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c12	[NH3+]c1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12,Nc1c(S(=O)(=O)c2ccccc2)sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c12	mol16378	Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12
6.95	Baltruschat ChEMBL	1	0	Brc1ccc2c(c1)c1c3n2CC[NH+](Cc2ccccc2)[C@H]3CCC1	Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1	mol16379	Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)C3CCC1
5.3	Baltruschat ChEMBL	1	0	O=S(=O)([NH2+]c1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1,O=S(=O)(Nc1ccccc1-c1[nH+]ccc2ccccc12)c1ccc(Cl)cc1	O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1	mol16381	O=S(=O)(Nc1ccccc1-c1nccc2ccccc12)c1ccc(Cl)cc1
-2.5	Baltruschat ChEMBL	1	0	O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)[nH+][nH]1,O=c1ccc(-c2ccc(S(=O)(=O)[NH2+]c3cccc4c3CCCC4)s2)n[nH]1	O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1	mol16382	O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1
-1.37	Baltruschat ChEMBL	2	1	COc1cccc(-n2cc(C(=[OH+])N(C)c3cccc(Cl)c3)c3ccccc3c2=[OH+])c1	COc1cccc(-n2cc(C(=[OH+])N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1,COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=[OH+])c1	mol16383	COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1
2.34	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1,Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)c[nH+]c3ccc(Cl)cc23)cc1	Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1	mol16385	Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1
3.05	Baltruschat ChEMBL	1	0	NC(=O)C1CC[NH+](c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1,NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)c[nH+]c3ccc(Cl)cc23)CC1	NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1	mol16386	NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
-0.25	Baltruschat ChEMBL	1	0	Cc1ccc(S(=O)(=O)c2c[nH+]c3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1	mol16387	Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1
-1.07	Baltruschat ChEMBL	1	0	Cc1ccc(Cl)cc1N(C)C(=[OH+])c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12,Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=[OH+])c2ccccc12	Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12	mol16389	Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
5.8	Baltruschat ChEMBL	1	0	COc1cc(/C=C2\CCCN3C2=[NH+]O[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1,COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1	COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1	mol16390	COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
6.7	Baltruschat ChEMBL	1	0	COc1cc(/C=C2\CCCN3C2=NO[C@@]3(C)c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1,COc1cc(/C=C2\CCCN3C2=[NH+]O[C@@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1	COc1cc(/C=C2\CCCN3C2=NO[C@@]3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1	mol16391	COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
2.7	Baltruschat ChEMBL	2	1	COc1cc(/C=C2\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1	COc1cc(/C=C2\CCCN3C2=[NH+]OC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1,COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1c[nH+]c(C)c1	mol16392	COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
2.3	Baltruschat ChEMBL	1	0	CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)[nH+]1,CNC(=O)c1nc(-c2nc(-c3c[nH+]n4ccccc34)c(C)nc2N)n(C)n1,CNC(=O)c1nc(-c2[nH+]c(-c3cnn4ccccc34)c(C)nc2N)n(C)n1,CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)[nH+]c2N)n(C)n1,CNC(=O)c1nn(C)c(-c2nc(-c3cnn4ccccc34)c(C)nc2N)[nH+]1,CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2[NH3+])n(C)n1	CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)n1	mol16393	CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)n1
6.2	Baltruschat ChEMBL	1	0	CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)[nH+]c2N)n(C)n1,CNC(=O)c1nn(C)c(-c2nc(-c3cnc4ccccn34)c(C)nc2N)[nH+]1,CNC(=O)c1nc(-c2nc(-c3c[nH+]c4ccccn34)c(C)nc2N)n(C)n1,CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)[nH+]1,CNC(=O)c1nc(-c2[nH+]c(-c3cnc4ccccn34)c(C)nc2N)n(C)n1,CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2[NH3+])n(C)n1	CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1	mol16394	CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
7.06	Baltruschat ChEMBL	0	-1	COc1ccc(N2N=C(C)CC2=O)cc1	COc1ccc(-n2nc(C)[cH-]c2=O)cc1	mol16395	COc1ccc(N2N=C(C)CC2=O)cc1
7.06	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCc3no[n+]([O-])c3C#N)cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(O[CH-]c3no[n+](O)c3C#N)cc2)n1,CC1=NN(c2ccc(O[CH-]c3no[n+]([O-])c3C#N)cc2)C(=O)C1,Cc1[cH-]c(=O)n(-c2ccc(OCc3no[n+]([O-])c3C#N)cc2)n1	mol16396	CC1=NN(c2ccc(OCc3no[n+]([O-])c3C#N)cc2)C(=O)C1
7.08	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(O[CH-]c3no[n+](O)c3C(N)=O)cc2)n1,CC1=NN(c2ccc(O[CH-]c3no[n+](O)c3C([NH-])=O)cc2)C(=O)C1,Cc1[cH-]c(=O)n(-c2ccc(OCc3no[n+](O)c3C([NH-])=O)cc2)n1,CC1=NN(c2ccc(O[CH-]c3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1,Cc1[cH-]c(=O)n(-c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)n1,CC1=NN(c2ccc(OCc3no[n+]([O-])c3C([NH-])=O)cc2)C(=O)C1	mol16397	CC1=NN(c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1
7.12	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1	mol16398	CC1=NN(c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)C(=O)C1
7.09	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCCCOc3no[n+]([O-])c3-c3ccccc3)cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(OCCCOc3no[n+]([O-])c3-c3ccccc3)cc2)n1	mol16399	CC1=NN(c2ccc(OCCCOc3no[n+]([O-])c3-c3ccccc3)cc2)C(=O)C1
7.15	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n1	mol16400	CC1=NN(c2ccc(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)C(=O)C1
7.12	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCCCCCCO[N+](=O)[O-])cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)n1	mol16401	CC1=NN(c2ccc(OCCCCCCO[N+](=O)[O-])cc2)C(=O)C1
7.11	Baltruschat ChEMBL	0	-1	CC1=NN(c2ccc(OCCCO[N+](=O)[O-])cc2)C(=O)C1	Cc1[cH-]c(=O)n(-c2ccc(OCCCO[N+](=O)[O-])cc2)n1	mol16402	CC1=NN(c2ccc(OCCCO[N+](=O)[O-])cc2)C(=O)C1
7.6	Baltruschat ChEMBL	0	-1	COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3,COc1cc(F)ccc1Cn1ccc2c3c([nH+]cc21)C(=O)N([O-])CC3	COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N([O-])CC3	mol16404	COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3
6.65	Baltruschat ChEMBL	0	-1	Nc1c(F)c(N2CC([NH3+])C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1,Nc1c(F)c([NH+]2CC(N)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1,NC1CN(c2c(F)c([NH3+])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1	Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1	mol16405	Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
6.08	Baltruschat ChEMBL	1	0	CC1([NH3+])C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol16406	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
8.45	Baltruschat ChEMBL	0	-1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol16406	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
6.08	Baltruschat ChEMBL	1	0	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@@H]1[C@@H]([NH+](C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F	mol16407	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
8.2	Baltruschat ChEMBL	0	-1	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16407	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
6.13	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C,C[NH2+][C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C,CN[C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C,CN[C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C,C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	mol16408	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C
8.5	Baltruschat ChEMBL	0	-1	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C,CN[C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C,C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	mol16408	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C
6.29	Baltruschat ChEMBL	1	0	C[C@@H]1[C@@H]([NH+](C)C)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@@H]1[C@@H](N(C)C)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@@H]1[C@@H]([NH+](C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	C[C@@H]1[C@@H](N(C)C)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@@H]1[C@@H]([NH+](C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	mol16409	C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
7.9	Baltruschat ChEMBL	0	-1	C[C@@H]1[C@@H](N(C)C)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@@H]1[C@@H]([NH+](C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	mol16409	C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
6.05	Baltruschat ChEMBL	1	0	C[NH+](C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CN(C)C1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH+](C)C1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CN(C)C1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,C[NH+](C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16410	CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.12	Baltruschat ChEMBL	0	-1	CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CN(C)C1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,C[NH+](C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16410	CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.44	Baltruschat ChEMBL	1	0	C[NH+](C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH+](C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CN(C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CN(C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH+](C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16411	CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
7.81	Baltruschat ChEMBL	0	-1	CN(C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH+](C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16411	CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.23	Baltruschat ChEMBL	1	0	CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1([NH3+])C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16412	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.71	Baltruschat ChEMBL	0	-1	CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16412	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.33	Baltruschat ChEMBL	0	-1	CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16412	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.51	Baltruschat ChEMBL	0	-1	CC1([NH3+])CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1(N)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16412	CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.26	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]([NH3+])C[NH+]1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)CN1c1[nH+]c2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H]([NH3+])CN1c1[nH+]c2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)C[NH+]1c1[nH+]c2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)C[NH+]1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	C[C@H]1[C@H](N)C[NH+]1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H](N)CN1c1[nH+]c2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	mol16413	C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
8.31	Baltruschat ChEMBL	0	-1	C[C@H]1[C@H](N)C[NH+]1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H](N)CN1c1[nH+]c2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H]([NH3+])CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	mol16413	C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
6.2	Baltruschat ChEMBL	1	0	CC[NH2+]C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CCNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CCNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16414	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.57	Baltruschat ChEMBL	0	-1	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CCNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16414	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.13	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H]([NH3+])C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F	C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16415	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
8.35	Baltruschat ChEMBL	0	-1	C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16415	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
6.54	Baltruschat ChEMBL	1	0	C[NH2+]C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	mol16416	CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
8.56	Baltruschat ChEMBL	0	-1	C[NH2+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16416	CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.0	Baltruschat ChEMBL	1	0	CN(C)C1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH+](C)C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	CN(C)C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16417	CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.14	Baltruschat ChEMBL	0	-1	CN(C)C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH+](C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16417	CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.26	Baltruschat ChEMBL	1	0	CNC1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH2+]C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,C[NH2+]C1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	C[NH2+]C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CNC1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16418	CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.58	Baltruschat ChEMBL	0	-1	C[NH2+]C1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CNC1(C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16418	CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.03	Baltruschat ChEMBL	1	0	CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CC1([N+](C)(C)C)C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16419	CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.18	Baltruschat ChEMBL	1	0	C[NH2+]C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	mol16420	CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.44	Baltruschat ChEMBL	0	-1	C[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16420	CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.04	Baltruschat ChEMBL	1	0	C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl,C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl,C[C@H]1[C@H]([NH3+])C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl	C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl,C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl,C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl	mol16421	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
8.47	Baltruschat ChEMBL	0	-1	C[C@H]1[C@H]([NH3+])CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl,C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl,C[C@H]1[C@H](N)C[NH+]1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1Cl	mol16421	C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
6.46	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]([NH3+])C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H]([NH3+])CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1	C[C@H]1[C@H]([NH3+])CN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1,C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,C[C@H]1[C@H](N)C[NH+]1c1cc2c(cc1F)c(=O)c(C(=O)[O-])cn2C1CC1	mol16422	C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
6.38	Baltruschat ChEMBL	0	-1	CC1(N)C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1([NH3+])CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16423	CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
8.21	Baltruschat ChEMBL	0	-1	CC1(N)C[NH+](c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2[nH+]c3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1([NH3+])CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16423	CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.46	Baltruschat ChEMBL	1	0	CC[N+](C)(C)C1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16424	CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.47	Baltruschat ChEMBL	1	0	CN(C)C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH+](C)C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,C[NH+](C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CN(C)C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,C[NH+](C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	mol16425	CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
7.9	Baltruschat ChEMBL	0	-1	CN(C)C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,C[NH+](C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16425	CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
5.96	Baltruschat ChEMBL	1	0	NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,[NH3+]C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol16426	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
6.47	Baltruschat ChEMBL	1	0	C[NH2+]C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH2+]C1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH2+]C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16427	CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
8.65	Baltruschat ChEMBL	0	-1	CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,C[NH2+]C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CNC1(C)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16427	CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.65	Baltruschat ChEMBL	1	0	C[C@H]1[C@H](N)C[NH+]1c1c(F)c([NH3+])c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H](N)CN1c1c(F)c([NH3+])c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H]([NH3+])C[NH+]1c1c(F)c(N)c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H]([NH3+])CN1c1c(F)c([NH3+])c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H]([NH3+])CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H](N)C[NH+]1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F	C[C@H]1[C@H](N)C[NH+]1c1c(F)c(N)c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@H]1[C@H](N)CN1c1c(F)c([NH3+])c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F,C[C@H]1[C@H]([NH3+])CN1c1c(F)c(N)c2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16428	C[C@H]1[C@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
6.58	Baltruschat ChEMBL	0	-1	CC1([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,CC1(N)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16429	CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
8.55	Baltruschat ChEMBL	0	-1	CC1([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,CC1(N)C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16429	CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
6.12	Baltruschat ChEMBL	1	0	[NH3+]C1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16430	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
8.2	Baltruschat ChEMBL	0	-1	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,[NH3+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1,NC1C[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	NC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16430	NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.5	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C,C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C,CN[C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C	C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C,CN[C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C,CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C	mol16431	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C
8.6	Baltruschat ChEMBL	0	-1	C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C,CN[C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C,CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C	mol16431	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C
6.49	Baltruschat ChEMBL	0	-1	[NH3+]C1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1,NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1,NC1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	mol16432	NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
7.4	Baltruschat ChEMBL	2	1	O=C(C[NH+]1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+]3CCOCC3)cc1C2=O	O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+]3CCOCC3)cc1C2=O	mol16433	O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCOCC3)cc1C2=O
10.0	Baltruschat ChEMBL	0	-1	O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCCCC3)cc1C2=O	O=C(CN1CCCCC1)[N-]c1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCCCC3)cc1C2=O	mol16434	O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCCCC3)cc1C2=O
10.8	Baltruschat ChEMBL	0	-1	CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O	CCN(CC)CCC(=O)[N-]c1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O	mol16435	CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CC)CC)cc1C2=O
10.0	Baltruschat ChEMBL	1	0	O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCC(CCO)CC3)cc1C2=O	O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O	mol16436	O=C(CCN1CCC(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCC(CCO)CC3)cc1C2=O
10.0	Baltruschat ChEMBL	2	1	O=C(CC[NH+]1CCCC[C@H]1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@@H]3CO)cc1C2=O	O=C(CCN1CCCC[C@H]1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@@H]3CO)cc1C2=O	mol16437	O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CO)cc1C2=O
10.0	Baltruschat ChEMBL	1	0	CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+](CC)CC)cc1C2=O	CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN(CC)CC)cc1C2=O	mol16438	CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN(CC)CC)cc1C2=O
9.5	Baltruschat ChEMBL	1	0	CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)C[NH+]4CCN(C)CC4)cc2C3=O)CC1,CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CC[NH+](C)CC4)cc2C3=O)CC1	CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CCN(C)CC4)cc2C3=O)CC1	mol16439	CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CCN(C)CC4)cc2C3=O)CC1
8.0	Baltruschat ChEMBL	1	0	O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCOCC3)cc1C2=O	O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCOCC3)cc1C2=O	mol16440	O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCOCC3)cc1C2=O
10.0	Baltruschat ChEMBL	2	1	O=C(CC[NH+]1CCCC[C@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@H]3CCO)cc1C2=O	O=C(CCN1CCCC[C@H]1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCC[C@H]3CCO)cc1C2=O	mol16442	O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3CCO)cc1C2=O
9.0	Baltruschat ChEMBL	1	0	O=C(CCN(CCO)CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+](CCO)CCO)cc1C2=O	O=C(CCN(CCO)CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCO)CCO)cc1C2=O	mol16443	O=C(CCN(CCO)CCO)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(CCO)CCO)cc1C2=O
10.4	Baltruschat ChEMBL	0	-1	O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O	O=C(CCN1CCCCC1)[N-]c1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O	mol16444	O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
9.0	Baltruschat ChEMBL	2	1	CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[NH+]4CC[NH+](C)CC4)cc2C3=O)CC1,C[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1,CN1CC[NH+](CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[NH+]4CCN(C)CC4)cc2C3=O)CC1,CN1CC[NH+](CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1	CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[NH+]4CCN(C)CC4)cc2C3=O)CC1,CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1	mol16445	CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CCN(C)CC4)cc2C3=O)CC1
9.5	Baltruschat ChEMBL	1	0	O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CC[NH+](CCO)CC3)cc1C2=O,O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCN(CCO)CC3)cc1C2=O	O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O	mol16446	O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O
7.2	Baltruschat ChEMBL	2	1	Cc1c2c3cc(NC(=O)C[NH3+])ccc3[nH+]c-2n(C)c2ccccc12	Cc1c2c3cc(NC(=O)C[NH3+])ccc3nc-2n(C)c2ccccc12,Cc1c2c3cc(NC(=O)CN)ccc3[nH+]c-2n(C)c2ccccc12	mol16447	Cc1c2c3cc(NC(=O)CN)ccc3nc-2n(C)c2ccccc12
7.2	Baltruschat ChEMBL	2	1	Cc1c2c3cc(NC(=O)[C@@H]4CCC[NH2+]4)ccc3[nH+]c-2n(C)c2ccccc12	Cc1c2c3cc(NC(=O)[C@@H]4CCCN4)ccc3[nH+]c-2n(C)c2ccccc12,Cc1c2c3cc(NC(=O)[C@@H]4CCC[NH2+]4)ccc3nc-2n(C)c2ccccc12	mol16448	Cc1c2c3cc(NC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12
7.5	Baltruschat ChEMBL	2	1	Cc1c2c3cc(NC(=O)CNC(=O)C[NH3+])ccc3[nH+]c-2n(C)c2ccccc12	Cc1c2c3cc(NC(=O)CNC(=O)CN)ccc3[nH+]c-2n(C)c2ccccc12,Cc1c2c3cc(NC(=O)CNC(=O)C[NH3+])ccc3nc-2n(C)c2ccccc12	mol16449	Cc1c2c3cc(NC(=O)CNC(=O)CN)ccc3nc-2n(C)c2ccccc12
7.3	Baltruschat ChEMBL	2	1	Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCC[NH2+]4)ccc3[nH+]c-2n(C)c2ccccc12	Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3[nH+]c-2n(C)c2ccccc12,Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCC[NH2+]4)ccc3nc-2n(C)c2ccccc12	mol16450	Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12
3.4	Baltruschat ChEMBL	1	0	Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])[nH+]1,Cc1cc(COc2cc(C)[nH+]n2CC(=O)O)n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)O)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])n1,Cc1cc(COc2cc(C)[nH+]n2CC(=O)[O-])n(-c2ccccc2)n1	mol16452	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1
7.3	Baltruschat ChEMBL	0	-1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])n1,Cc1cc(COc2cc(C)[nH+]n2CC(=O)[O-])n(-c2ccccc2)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)[O-])n1	mol16452	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1
12.5	Baltruschat ChEMBL	0	-1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)[n-]n1	mol16453	Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1
2.4	Baltruschat ChEMBL	1	0	Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)[nH]n1,Cc1cc(COc2cc(C)[nH+][nH]2)n(-c2ccccc2)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1	mol16453	Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1
8.4	Baltruschat ChEMBL	0	-1	Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1,Cc1cc(Cn2[nH+]c(C)cc2[O-])n(-c2ccccc2)n1,Cc1cc([O-])n(Cc2cc(C)[nH+]n2-c2ccccc2)n1	Cc1cc([O-])n(Cc2cc(C)nn2-c2ccccc2)n1	mol16454	Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1
2.3	Baltruschat ChEMBL	1	0	Cc1cc([O-])n(Cc2cc(C)[nH+]n2-c2ccccc2)[nH+]1,Cc1cc(Cn2[nH+]c(C)cc2O)n(-c2ccccc2)n1,Cc1cc(O)n(Cc2cc(C)[nH+]n2-c2ccccc2)n1	Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1,Cc1cc(Cn2[nH+]c(C)cc2[O-])n(-c2ccccc2)n1,Cc1cc([O-])n(Cc2cc(C)[nH+]n2-c2ccccc2)n1	mol16454	Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1
7.9	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC(F)F)cc3)ccc2NC1=O	mol16455	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O
6.9	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)ccc2NC1=O	mol16456	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O
8.0	Baltruschat ChEMBL	0	-1	CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1	CCC1(CC)CNc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3F)cc2C(=O)N1	mol16457	CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1
7.1	Baltruschat ChEMBL	0	-1	CC[C@]1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C	CC[C@]1(C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3F)cc2C(=O)N1C	mol16458	CCC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C
7.9	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N(C)C1=O	mol16459	CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N(C)C1=O
7.3	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)ccc2NC1=O	mol16460	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
5.6	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2NC1=O	mol16461	CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2NC1=O
7.2	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2NC1=O	mol16462	CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O
8.1	Baltruschat ChEMBL	0	-1	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2NC1=O	mol16463	CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O
8.7	Baltruschat ChEMBL	-1	-2	CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O	CC[C@]1(C)[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O,CC[C@]1(C)[N-]C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2[N-]C1=O,CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2[N-]C1=O	mol16464	CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
9.08	Baltruschat ChEMBL	0	-1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]([O-])CC(O)(C(F)(F)F)C(F)(F)F,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC([O-])(C(F)(F)F)C(F)(F)F,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]([O-])CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F	mol16465	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F
9.04	Baltruschat ChEMBL	0	-1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC([O-])(C(F)(F)F)C(F)(F)F,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H]([O-])CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]([O-])CC(O)(C(F)(F)F)C(F)(F)F	mol16466	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
8.13	Baltruschat ChEMBL	2	1	COc1cc2[nH+]c([NH+]3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCC[NH+](C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2nc(N3CCCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	mol16467	COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
5.6	Baltruschat ChEMBL	3	2	COc1cc2nc([NH+]3CC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)[nH+]c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CC[NH+](C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CC[NH+](C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2[nH+]c(N3CC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CC[NH+](C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC	mol16468	COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
7.47	Baltruschat ChEMBL	2	1	COc1cc2[nH+]c(N3CCCCC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCCC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCCC3)[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c([NH+]3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCCC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCCC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCCC3)[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCCC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2nc(N3CCCCC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCCC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC	mol16469	COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
8.1	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCN(c4ccccn4)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(c4ccccn4)CC3)[nH+]c(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(c4cccc[nH+]4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	mol16470	COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
4.57	Baltruschat ChEMBL	3	2	CN1CCCN(c2nc3ccoc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCC[NH+](c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCC[NH+](c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1	CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCC[NH+](c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCCN(c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1	mol16471	CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1
4.66	Baltruschat ChEMBL	3	2	C[NH+]1CCN(c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3ccoc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1	CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCN(c2nc3ccoc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCN(c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CC[NH+](c2nc3ccoc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,CN1CCN(c2nc3ccoc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1,CN1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3occc3n2)CC1	mol16472	CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3occc3n2)CC1
5.31	Baltruschat ChEMBL	2	1	c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4ccoc34)CC2)cc1	c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4ccoc34)CC2)cc1	mol16473	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccoc34)CC2)cc1
5.77	Baltruschat ChEMBL	2	1	c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CC[NH+](c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CC[NH+](c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1	c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1	mol16474	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccoc34)CC2)cc1
5.68	Baltruschat ChEMBL	3	2	C[NH+]1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCCN(c2nc3ccsc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1	CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCCN(c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1	mol16475	CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1
5.77	Baltruschat ChEMBL	3	2	C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CCN(c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3ccsc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1	C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,CN1CCN(c2nc3ccsc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCN(c2nc3ccsc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3ccsc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3sccc3n2)CC1,CN1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3sccc3[nH+]2)CC1	mol16476	CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)CC1
6.42	Baltruschat ChEMBL	2	1	c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccsc34)CC2)cc1	c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4ccsc34)CC2)cc1	mol16477	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccsc34)CC2)cc1
6.88	Baltruschat ChEMBL	2	1	c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CC[NH+](c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CC[NH+](c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1	c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccsc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1	mol16478	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccsc34)CC2)cc1
3.28	Baltruschat ChEMBL	3	2	CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCC[NH+](c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCCN(c2nc3sccc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1	C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCCN(c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCC[NH+](c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1	mol16479	CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1
3.35	Baltruschat ChEMBL	3	2	C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCN(c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CC[NH+](c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3sccc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1	CN1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,C[NH+]1CCN(c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3sccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CC[NH+](c2nc3sccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCN(c2nc3sccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccsc3[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccsc3n2)CC1	mol16480	CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1
3.86	Baltruschat ChEMBL	2	1	c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4sccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4sccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4sccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4sccc34)CC2)cc1	c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4sccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4sccc34)CC2)cc1	mol16481	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4sccc34)CC2)cc1
3.15	Baltruschat ChEMBL	3	2	CN1CCC[NH+](c2nc3nc[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,C[NH+]1CCCN(c2nc3nc[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc3nc[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,CN1CCCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCCN(c2nc3nc[nH]c3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2nc3[nH+]c[nH]c3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc3[nH+]c[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,C[NH+]1CCCN(c2nc3[nH+]c[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc3nc[nH]c3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc3nc[nH]c3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCC[NH+](c2nc3[nH+]c[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1	CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCCN(c2nc3nc[nH]c3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc3nc[nH]c3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,C[NH+]1CCCN(c2nc3nc[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3[nH+]2)CC1,CN1CCCN(c2nc3[nH+]c[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]c[nH+]c3n2)CC1,CN1CCC[NH+](c2nc3nc[nH]c3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1	mol16482	CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3[nH]cnc3n2)CC1
3.73	Baltruschat ChEMBL	3	2	c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1	c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4[nH+]c[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4[nH+]c[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4nc[nH]c34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4nc[nH]c34)CC2)cc1	mol16483	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4nc[nH]c34)CC2)cc1
6.62	Baltruschat ChEMBL	3	2	CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCCN(c2[nH+]c3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCCN(c2[nH+]c3c(c(NC4CC[NH+](Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,CN1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCC[NH+](c2[nH+]c3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,CN1CCCN(c2[nH+]c3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1	C[NH+]1CCCN(c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCCN(c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,C[NH+]1CCCN(c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCCN(c2[nH+]c3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,CN1CCCN(c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,C[NH+]1CCC[NH+](c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1,CN1CCC[NH+](c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)[nH+]2)CCC3)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1	mol16484	CN1CCCN(c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1
5.58	Baltruschat ChEMBL	3	2	CN1CC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CCN(c2nc3cc4c(cc3c([NH2+]C3CC[NH+](Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc3cc4c(cc3c([NH2+]C3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc3cc4c(cc3c([NH2+]C3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc3cc4c(cc3c(NC3CC[NH+](Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,C[NH+]1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc3cc4c(cc3c(NC3CC[NH+](Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,C[NH+]1CC[NH+](c2nc3cc4c(cc3c(NC3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1	CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,CN1CCN(c2nc3cc4c(cc3c([NH2+]C3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,C[NH+]1CCN(c2nc3cc4c(cc3c(NC3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc3cc4c(cc3c(NC3CCN(Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CCN(c2nc3cc4c(cc3c(NC3CC[NH+](Cc5ccccc5)CC3)[nH+]2)OCO4)CC1,CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1,CN1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3[nH+]2)OCO4)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1	mol16485	CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc4c(cc3n2)OCO4)CC1
7.45	Baltruschat ChEMBL	2	1	c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1	c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1	mol16486	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4cc5c(cc34)OCO5)CC2)cc1
8.08	Baltruschat ChEMBL	1	0	c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4cc5c(cc34)OCO5)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1	mol16487	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4cc5c(cc34)OCO5)CC2)cc1
8.06	Baltruschat ChEMBL	2	1	CN1CCC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc3ccccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCCN(c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc3ccccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCC[NH+](c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1	CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCCN(c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1	mol16488	CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1
5.53	Baltruschat ChEMBL	3	2	CN1CC[NH+](c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CCN(c2nc3ccccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCN(c2[nH+]c(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CCN(c2nc3ccccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CC[NH+](c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCN(c2nc3ccccc3c([NH2+]C3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc3ccccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1	C[NH+]1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCN(c2nc3ccccc3c(NC3CC[NH+](Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CC[NH+](c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCN(c2nc3ccccc3c(NC3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc3ccccc3c([NH2+]C3CCN(Cc4ccccc4)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,CN1CCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CCN(c2nc([NH2+]C3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1,CN1CC[NH+](c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3ccccc3n2)CC1,C[NH+]1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3[nH+]2)CC1	mol16489	CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1
7.4	Baltruschat ChEMBL	2	1	c1ccc(CN2CCC(Nc3[nH+]c([NH+]4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3[nH+]c(N4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc([NH+]4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccccc34)CC2)cc1	c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4ccccc34)CC2)cc1	mol16490	c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccccc34)CC2)cc1
8.03	Baltruschat ChEMBL	1	0	c1ccc(CN2CCC(Nc3nc(N4CCN(c5cccc[nH+]5)CC4)nc4ccccc34)CC2)cc1,c1ccc(C[NH+]2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC([NH2+]c3nc(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)[nH+]c4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc(N4CC[NH+](c5ccccn5)CC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3nc([NH+]4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1,c1ccc(CN2CCC(Nc3[nH+]c(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1	mol16491	c1ccc(CN2CCC(Nc3nc(N4CCN(c5ccccn5)CC4)nc4ccccc34)CC2)cc1
10.57	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCCN(C)CC3)cc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCCN(C)CC3)cc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCC[NH+](C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2[nH+]c(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	mol16492	COc1cc2nc(N3CCCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
9.84	Baltruschat ChEMBL	1	0	COc1cc2[nH+]c(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)cc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc([NH+]3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CCN(C)CC3)cc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC,COc1cc2nc(N3CC[NH+](C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC	mol16493	COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
7.6	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1	mol16494	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1
8.1	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1,CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1	mol16494	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1
10.3	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)cc1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])cc1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])cc1	mol16495	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)cc1
10.9	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)cc1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])cc1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])cc1	mol16495	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)cc1
7.2	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(O)c(Cl)c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(Cl)c([O-])c(Cl)c1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(Cl)c([O-])c(Cl)c1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c([O-])c(Cl)c1	mol16497	CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(O)c(Cl)c1
8.82	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)[C@@H](O)CC[S@+]2[O-]	[NH-]S(=O)(=O)c1cc2c(s1)[C@@H](O)CC[S@+]2[O-]	mol16498	NS(=O)(=O)c1cc2c(s1)C(O)CC[S+]2[O-]
7.92	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2=O	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2=O	mol16499	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2=O
8.35	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O	mol16500	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O
8.35	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2	mol16501	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2
8.52	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)C[C@@H](O)CS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(s1)C[C@@H](O)CS2(=O)=O	mol16502	NS(=O)(=O)c1cc2c(s1)CC(O)CS2(=O)=O
8.3	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	mol16503	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O
8.34	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2(=O)=O	mol16504	NS(=O)(=O)c1cc2c(s1)C(O)CCS2(=O)=O
8.6	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)SCCC2=O	[NH-]S(=O)(=O)c1cc2c(s1)SCCC2=O	mol16505	NS(=O)(=O)c1cc2c(s1)SCCC2=O
9.4	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)SCC[C@@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)SCC[C@@H]2O	mol16506	NS(=O)(=O)c1cc2c(s1)SCCC2O
8.35	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	mol16507	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
8.2	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@@H]2O	mol16507	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
8.6	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C[C@H](O)C2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)C[C@H](O)C2	mol16508	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(O)C2
7.32	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)C(=O)CCS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(s1)C(=O)CCS2(=O)=O	mol16509	NS(=O)(=O)c1cc2c(s1)C(=O)CCS2(=O)=O
8.45	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)C(=O)CCS2	[NH-]S(=O)(=O)c1cc2c(s1)C(=O)CCS2	mol16510	NS(=O)(=O)c1cc2c(s1)C(=O)CCS2
9.0	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2	[NH-]S(=O)(=O)c1cc2c(s1)[C@@H](O)CCS2	mol16511	NS(=O)(=O)c1cc2c(s1)C(O)CCS2
8.68	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)[S@+]([O-])CC[C@H]2O	[NH-]S(=O)(=O)c1cc2c(s1)[S@+]([O-])CC[C@H]2O	mol16512	NS(=O)(=O)c1cc2c(s1)[S+]([O-])CCC2O
0.3	Baltruschat ChEMBL	1	0	[NH3+]c1c([N+](=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c([N+](=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	[NH3+]c1c([N+](=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c([N+](=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol16513	Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.1	Baltruschat ChEMBL	1	0	COC[C@H](C1CC1)n1cc(Cl)[nH+]c(Nc2cc(C)c(OC)nc2C)c1=O,COC[C@H](C1CC1)n1cc(Cl)nc([NH2+]c2cc(C)c(OC)nc2C)c1=O,COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)[nH+]c2C)c1=O	COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O	mol16514	COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O
8.4	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[NH2+]3)cc2)cc1	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1	mol16515	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)cc2)cc1
7.1	Baltruschat ChEMBL	1	0	CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCC[NH2+]4)cc3)ccc2C1=O	CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O	mol16516	CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
7.6	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CC[NH2+]3)cc2)cc1	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1	mol16517	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1
7.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3([NH3+])CCCCC3)cc2)cc1	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1	mol16518	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
5.4	Baltruschat ChEMBL	1	0	N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1([NH3+])CCOCC1	N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1	mol16519	N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
5.8	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3([NH3+])CCOCC3)cc2)cc1	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1	mol16520	N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)cc1
6.3	Baltruschat ChEMBL	1	0	CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3([NH3+])CCOCC3)cc2)c1	CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1	mol16521	CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCOCC3)cc2)c1
6.3	Baltruschat ChEMBL	1	0	CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4([NH3+])CCOCC4)cc3)cc2C1=O	CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O	mol16522	CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCOCC4)cc3)cc2C1=O
8.7	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c(Cl)c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c(Cl)c1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c(Cl)c1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c(Cl)c1	mol16523	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c(Cl)c1
6.4	Baltruschat ChEMBL	1	0	Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)[nH+]c1,Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1	Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1	mol16524	Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
6.7	Baltruschat ChEMBL	1	0	Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)[nH+]c1,Cc1cnc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1	Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1	mol16525	Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
9.14	Baltruschat ChEMBL	1	0	Cc1ccc(COC[n+]2cccc(/C=N/O)c2)cc1	Cc1ccc(COC[n+]2cccc(/C=N/[O-])c2)cc1	mol16527	Cc1ccc(COC[n+]2cccc(/C=N/O)c2)cc1
9.25	Baltruschat ChEMBL	1	0	O/N=C/c1ccc[n+](COCc2ccccc2)c1	[O-]/N=C/c1ccc[n+](COCc2ccccc2)c1	mol16528	O/N=C/c1ccc[n+](COCc2ccccc2)c1
9.27	Baltruschat ChEMBL	1	0	CCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16529	CCCCCCOC[n+]1cccc(/C=N/O)c1
9.24	Baltruschat ChEMBL	1	0	CCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16530	CCCCCCCOC[n+]1cccc(/C=N/O)c1
9.25	Baltruschat ChEMBL	1	0	CCCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16531	CCCCCCCCOC[n+]1cccc(/C=N/O)c1
9.41	Baltruschat ChEMBL	1	0	CCCCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16532	CCCCCCCCCOC[n+]1cccc(/C=N/O)c1
9.25	Baltruschat ChEMBL	1	0	CCCCCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16533	CCCCCCCCCCOC[n+]1cccc(/C=N/O)c1
9.23	Baltruschat ChEMBL	1	0	CCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16534	CCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1
9.17	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1	CCCCCCCCCCCCOC[n+]1cccc(/C=N/[O-])c1	mol16535	CCCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1
8.23	Baltruschat ChEMBL	1	0	Cc1ccc(COC[n+]2ccc(/C=N/O)cc2)cc1	Cc1ccc(COC[n+]2ccc(/C=N/[O-])cc2)cc1	mol16536	Cc1ccc(COC[n+]2ccc(/C=N/O)cc2)cc1
8.25	Baltruschat ChEMBL	1	0	O/N=C/c1cc[n+](COCc2ccccc2)cc1	[O-]/N=C/c1cc[n+](COCc2ccccc2)cc1	mol16537	O/N=C/c1cc[n+](COCc2ccccc2)cc1
8.2	Baltruschat ChEMBL	1	0	CCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16538	CCCCCCOC[n+]1ccc(/C=N/O)cc1
8.22	Baltruschat ChEMBL	1	0	CCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16539	CCCCCCCOC[n+]1ccc(/C=N/O)cc1
8.21	Baltruschat ChEMBL	1	0	CCCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16540	CCCCCCCCOC[n+]1ccc(/C=N/O)cc1
8.15	Baltruschat ChEMBL	1	0	CCCCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16541	CCCCCCCCCOC[n+]1ccc(/C=N/O)cc1
8.17	Baltruschat ChEMBL	1	0	CCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16542	CCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1
8.2	Baltruschat ChEMBL	1	0	CCCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16543	CCCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1
8.23	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1	CCCCCCCCCCCCOC[n+]1ccc(/C=N/[O-])cc1	mol16544	CCCCCCCCCCCCOC[n+]1ccc(/C=N/O)cc1
4.5	Baltruschat ChEMBL	2	1	C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCC[NH+]3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	C=C(C)[C@@H]1CC[C@]2(CNCCC[NH+]3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCC[NH+]3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	mol16545	C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
8.5	Baltruschat ChEMBL	0	-1	Cc1ccc2[nH+]c(CF)nc([O-])c2c1,Cc1ccc2nc(CF)nc(O)c2c1	Cc1ccc2nc(CF)nc([O-])c2c1	mol16546	Cc1ccc2nc(CF)nc(O)c2c1
5.9	Baltruschat ChEMBL	0	-1	Cc1ccc2nc(C(F)(F)F)nc(O)c2c1,Cc1ccc2[nH+]c(C(F)(F)F)nc([O-])c2c1	Cc1ccc2nc(C(F)(F)F)nc([O-])c2c1	mol16547	Cc1ccc2nc(C(F)(F)F)nc(O)c2c1
7.2	Baltruschat ChEMBL	0	-1	Cc1ccc2[nH+]c(C(F)F)nc([O-])c2c1,Cc1ccc2nc(C(F)F)nc(O)c2c1	Cc1ccc2nc(C(F)F)nc([O-])c2c1	mol16548	Cc1ccc2nc(C(F)F)nc(O)c2c1
10.1	Baltruschat ChEMBL	0	-1	O=C([O-])[C@@H]1C[C@H](Cc2cccc(F)c2)C[NH2+]1,O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1	O=C([O-])[C@@H]1C[C@H](Cc2cccc(F)c2)CN1	mol16549	O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1
8.9	Baltruschat ChEMBL	0	-1	O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1,O=C([O-])[C@@H]1C[C@H](Oc2cccc(Cl)c2)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1	mol16550	O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1
6.41	Baltruschat ChEMBL	1	0	CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)[NH+]1C[C@@H](C)O[C@@H](C)C1,CCC(CC)([NH2+]S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1,CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1O)N1C[C@@H](C)O[C@@H](C)C1,CCC(CC)([NH2+]S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1C[C@@H](C)O[C@@H](C)C1,CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])[NH+]1C[C@@H](C)O[C@@H](C)C1,CCC(CC)([NH2+]S(=O)(=O)c1c(Cl)ccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])N1C[C@@H](C)O[C@@H](C)C1	CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1C[C@@H](C)O[C@@H](C)C1,CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])N1C[C@@H](C)O[C@@H](C)C1,CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1,CCC(CC)([NH2+]S(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])N1C[C@@H](C)O[C@@H](C)C1	mol16551	CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1
6.48	Baltruschat ChEMBL	1	0	CCC(CC)([NH2+]S(=O)(=O)c1cccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])N1CCOCC1,CCC(CC)(NS(=O)(=O)c1cccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1O)N1CCOCC1,CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)[NH+]1CCOCC1,CCC(CC)([NH2+]S(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1CCOCC1,CCC(CC)(NS(=O)(=O)c1cccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])[NH+]1CCOCC1,CCC(CC)([NH2+]S(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1	CCC(CC)(NS(=O)(=O)c1cccc(N/C(Nc2ccccc2Br)=[NH+]/C#N)c1[O-])N1CCOCC1,CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1,CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1CCOCC1,CCC(CC)([NH2+]S(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])N1CCOCC1	mol16552	CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1
8.5	Baltruschat ChEMBL	0	-1	CN(O)c1c(NCCc2ccccc2)c(=O)c1=O,CN([O-])c1c([NH2+]CCc2ccccc2)c(=O)c1=O	CN([O-])c1c(NCCc2ccccc2)c(=O)c1=O	mol16553	CN(O)c1c(NCCc2ccccc2)c(=O)c1=O
5.7	Baltruschat ChEMBL	0	-1	N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1	N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1	mol16554	N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1
5.8	Baltruschat ChEMBL	0	-1	N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl	N#Cc1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccc(F)cn3)cc2C#N)cc1Cl	mol16555	N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl
4.4	Baltruschat ChEMBL	1	0	COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol16556	COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
7.1	Baltruschat ChEMBL	2	1	COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	mol16557	COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
5.25	Baltruschat ChEMBL	5	4	c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)nc1CN1CCC[NH2+]CCNCCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1C[NH+]1CCCNCCNCCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCC[NH2+]CC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)nc1CN1CCC[NH2+]CCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)[nH+]c1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1ncc(C[NH+]2CCCNCCNCCC[NH2+]CC2)[nH+]c1C[NH+]1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(CN2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(C[NH+]2CCCNCCNCCC[NH2+]CC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)[nH+]c1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCC[NH2+]CCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCCNCCC[NH2+]CC2)[nH+]c1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)nc1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCC[NH2+]CC2)nc1CN1CCC[NH2+]CCNCCC[NH2+]CC1,c1[nH+]cc(C[NH+]2CCCNCC[NH2+]CCCNCC2)nc1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCCNCCCNCC2)[nH+]c1CN1CCC[NH2+]CC[NH2+]CCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1C[NH+]1CCC[NH2+]CCNCCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCCNCC2)[nH+]c1C[NH+]1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1	c1ncc(C[NH+]2CCCNCCNCCC[NH2+]CC2)[nH+]c1C[NH+]1CCCNCCNCCCNCC1,c1ncc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCCNCC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)[nH+]c1CN1CCCNCCNCCCNCC1,c1ncc(C[NH+]2CCCNCCNCCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCC[NH2+]CC1,c1ncc(CN2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCCNCC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)nc1C[NH+]1CCCNCCNCCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCC[NH2+]CC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(CN2CCC[NH2+]CC[NH2+]CCC[NH2+]CC2)nc1CN1CCC[NH2+]CCNCCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(CN2CCCNCCNCCC[NH2+]CC2)[nH+]c1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCC[NH2+]CC2)nc1C[NH+]1CCCNCCNCCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCCNCC2)nc1CN1CCC[NH2+]CCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(CN2CCCNCC[NH2+]CCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)[nH+]c1CN1CCC[NH2+]CCNCCCNCC1,c1ncc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(CN2CCC[NH2+]CC[NH2+]CCCNCC2)nc1CN1CCC[NH2+]CC[NH2+]CCCNCC1,c1[nH+]cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCCNCCCNCC1,c1[nH+]cc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCCNCC[NH2+]CCCNCC2)nc1CN1CCCNCC[NH2+]CCC[NH2+]CC1,c1ncc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)[nH+]c1CN1CCCNCC[NH2+]CCCNCC1,c1ncc(C[NH+]2CCC[NH2+]CC[NH2+]CCCNCC2)nc1C[NH+]1CCCNCCNCCCNCC1,c1[nH+]cc(C[NH+]2CCCNCCNCCCNCC2)[nH+]c1CN1CCCNCCNCCC[NH2+]CC1,c1ncc(C[NH+]2CCC[NH2+]CCNCCCNCC2)nc1CN1CCC[NH2+]CCNCCC[NH2+]CC1	mol16559	c1ncc(CN2CCCNCCNCCCNCC2)nc1CN1CCCNCCNCCCNCC1
5.32	Baltruschat ChEMBL	5	4	c1ccc(CCC2C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C2)[nH+]c1	c1ccc(CCC2C[NH2+]CCNCCC[NH2+]CC[NH2+]C2)[nH+]c1,c1ccc(CCC2CNCC[NH2+]CCC[NH2+]CC[NH2+]C2)[nH+]c1,c1ccc(CCC2C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C2)nc1	mol16560	c1ccc(CCC2CNCCNCCCNCCNC2)nc1
3.6	Baltruschat ChEMBL	5	4	Oc1ccc[nH+]c1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]1	[O-]c1ccc[nH+]c1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]1,Oc1ccc[nH+]c1[C@@H]1CC[NH2+]CC[NH2+]CCCNCC[NH2+]1,Oc1cccnc1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]1,Oc1ccc[nH+]c1[C@@H]1CC[NH2+]CCNCCC[NH2+]CC[NH2+]1,Oc1ccc[nH+]c1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CCN1,Oc1ccc[nH+]c1[C@@H]1CCNCC[NH2+]CCC[NH2+]CC[NH2+]1	mol16561	Oc1cccnc1C1CCNCCNCCCNCCN1
10.3	Baltruschat ChEMBL	-1	-2	[NH3+]CCc1cc([O-])c([O-])cc1O,NCCc1cc([O-])c(O)cc1O,NCCc1cc(O)c(O)cc1[O-],NCCc1cc(O)c([O-])cc1O,[NH3+]CCc1cc(O)c([O-])cc1[O-],[NH3+]CCc1cc([O-])c(O)cc1[O-]	NCCc1cc([O-])c(O)cc1[O-],NCCc1cc([O-])c([O-])cc1O,[NH3+]CCc1cc([O-])c([O-])cc1[O-],NCCc1cc(O)c([O-])cc1[O-]	mol16562	NCCc1cc(O)c(O)cc1O
6.6	Baltruschat ChEMBL	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol16564	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
7.25	Baltruschat ChEMBL	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol16564	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
4.22	AttenGpKa training set	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol16564	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
8.1	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.5	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.78999996185303	QSARToolbox	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.73	AttenGpKa training set	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.6	AttenGpKa training set	2	1	C[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.54	AttenGpKa training set	1	0	C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol8408	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
8.59	Baltruschat ChEMBL	1	0	COc1cc([NH3+])c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	mol16566	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
7.47	Baltruschat ChEMBL	1	0	C(=C/c1ccccc1)\C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1,C(=C/c1ccccc1)\CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1	mol16567	C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
9.35	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCNC(=O)c1cc(Br)c(N)cc1OC,CCN(CC)CCNC(=O)c1cc(Br)c([NH3+])cc1OC	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	mol16568	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
10.0	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2	mol16570	CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2
7.71	Baltruschat ChEMBL	1	0	Fc1ccc(C(c2ccc(F)cc2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1,Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1	Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1	mol16571	Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
4.5	Baltruschat ChEMBL	1	0	CCOC(=O)c1c[nH+]cn1[C@H](C)c1ccccc1	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	mol16572	CCOC(=O)c1cncn1[C@H](C)c1ccccc1
8.87	Baltruschat ChEMBL	1	0	C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	mol16573	CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
9.38	Baltruschat ChEMBL	0	-1	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CC1CC1	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CCN2CC1CC1	mol16574	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
8.2	Baltruschat ChEMBL	1	0	Cc1[nH+]c2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,Cc1nc2sccn2c(=O)c1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	mol16575	Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
4.58	Baltruschat ChEMBL	1	0	CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[nH+]c32)CC1	CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1	mol16577	CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
7.3	Baltruschat ChEMBL	1	0	Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCCCC3)cccc2c1=O	Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O	mol16579	Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
8.9	Baltruschat ChEMBL	1	0	C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1	mol16580	CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
8.3	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
10.07	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
8.89999961853027	QSARToolbox	1	0	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	mol16581	COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
8.84	Baltruschat ChEMBL	1	0	C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21	CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21	mol16582	CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
8.28	Baltruschat ChEMBL	1	0	NC(=O)C1([NH+]2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,NC(=O)C1(N2CCCCC2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	mol16584	NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
10.42	Baltruschat ChEMBL	1	0	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@]([NH3+])(C3)C2	C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](N)(C3)C2	mol16586	CC12CC3CC(C)(C1)CC(N)(C3)C2
7.9	Baltruschat ChEMBL	1	0	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@@H]1OC,COc1cc([NH3+])c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	mol16587	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
7.7	Baltruschat ChEMBL	1	0	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@@H]1OC,COc1cc([NH3+])c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC	mol16587	COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
2.6	Baltruschat ChEMBL	1	0	COc1[nH+]cc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	mol16588	COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
2.9	Baltruschat ChEMBL	1	0	COc1[nH+]cc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12	mol16588	COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
2.2	Baltruschat ChEMBL	1	0	COc1c[nH+]c(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O	COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,COc1c[nH+]c(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])O	mol16589	COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O
8.4	Baltruschat ChEMBL	1	0	c1ccc2c(c1)[nH]c1c(NCCN3CCOCC3)c3ccccc3[nH+]c12,c1ccc2c(NCC[NH+]3CCOCC3)c3[nH]c4ccccc4c3nc2c1,c1ccc2c([NH2+]CCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1	c1ccc2c(NCCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1	mol16590	c1ccc2c(NCCN3CCOCC3)c3[nH]c4ccccc4c3nc2c1
4.2	Baltruschat ChEMBL	1	0	c1ccc2[nH+]c3c(cc2c1)[nH]c1ccccc13	c1ccc2nc3c(cc2c1)[nH]c1ccccc13	mol16591	c1ccc2nc3c(cc2c1)[nH]c1ccccc13
8.2	Baltruschat ChEMBL	1	0	OCCCNc1c2ccccc2[nH+]c2c1oc1ccccc12,OCCC[NH2+]c1c2ccccc2nc2c1oc1ccccc12	OCCCNc1c2ccccc2nc2c1oc1ccccc12	mol16592	OCCCNc1c2ccccc2nc2c1oc1ccccc12
8.2	Baltruschat ChEMBL	1	0	OCCNc1c2ccccc2[nH+]c2c1oc1ccccc12,OCC[NH2+]c1c2ccccc2nc2c1oc1ccccc12	OCCNc1c2ccccc2nc2c1oc1ccccc12	mol16593	OCCNc1c2ccccc2nc2c1oc1ccccc12
8.3	Baltruschat ChEMBL	1	0	C[NH+](C)CCCNc1c2ccccc2nc2c1oc1ccccc12,CN(C)CCCNc1c2ccccc2[nH+]c2c1oc1ccccc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c1oc1ccccc12	CN(C)CCCNc1c2ccccc2nc2c1oc1ccccc12	mol16594	CN(C)CCCNc1c2ccccc2nc2c1oc1ccccc12
8.2	Baltruschat ChEMBL	1	0	C[NH+](C)CCNc1c2ccccc2nc2c1oc1ccccc12,CN(C)CCNc1c2ccccc2[nH+]c2c1oc1ccccc12,CN(C)CC[NH2+]c1c2ccccc2nc2c1oc1ccccc12	CN(C)CCNc1c2ccccc2nc2c1oc1ccccc12	mol16595	CN(C)CCNc1c2ccccc2nc2c1oc1ccccc12
8.2	Baltruschat ChEMBL	1	0	c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3[nH+]c2c1,c1ccc2c(NCC[NH+]3CCOCC3)c3oc4ccccc4c3nc2c1,c1ccc2c([NH2+]CCN3CCOCC3)c3oc4ccccc4c3nc2c1	c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3nc2c1	mol16596	c1ccc2c(NCCN3CCOCC3)c3oc4ccccc4c3nc2c1
8.3	Baltruschat ChEMBL	1	0	OCCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12,OCCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12	OCCCNc1c2ccccc2nc2c1[nH]c1ccccc12	mol16597	OCCCNc1c2ccccc2nc2c1[nH]c1ccccc12
8.3	Baltruschat ChEMBL	1	0	OCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12,OCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12	OCCNc1c2ccccc2nc2c1[nH]c1ccccc12	mol16598	OCCNc1c2ccccc2nc2c1[nH]c1ccccc12
8.4	Baltruschat ChEMBL	2	1	C[NH+](C)CCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c1[nH]c1ccccc12,C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12	CN(C)CCCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12,C[NH+](C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12	mol16599	CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12
8.3	Baltruschat ChEMBL	2	1	C[NH+](C)CC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12,C[NH+](C)CCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12,CN(C)CC[NH2+]c1c2ccccc2[nH+]c2c1[nH]c1ccccc12	C[NH+](C)CCNc1c2ccccc2nc2c1[nH]c1ccccc12,CN(C)CC[NH2+]c1c2ccccc2nc2c1[nH]c1ccccc12,CN(C)CCNc1c2ccccc2[nH+]c2c1[nH]c1ccccc12	mol16600	CN(C)CCNc1c2ccccc2nc2c1[nH]c1ccccc12
4.0	Baltruschat ChEMBL	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16602	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
5.0	Baltruschat ChEMBL	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
4.48	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
8.75	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
8.67	AttenGpKa training set	0	-1	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(C[S@+]([O-])c2nc3ccccc3[n-]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
5.13	AttenGpKa training set	2	1	COCCCOc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	COCCCOc1cc[nH+]c(C[S@+]([O-])c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(C[S@+]([O-])c2[nH]c3ccccc3[nH+]2)c1C	mol16603	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
4.0	Baltruschat ChEMBL	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
8.78	Baltruschat ChEMBL	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
11.16	Baltruschat ChEMBL	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.01	Baltruschat ChEMBL	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.22	AttenGpKa training set	2	1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1,Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
8.58	AttenGpKa training set	0	-1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1	Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1	mol16604	Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
4.0	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
8.19	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
7.69	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.92	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.9	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.83	AttenGpKa training set	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
8.04	AttenGpKa training set	1	0	COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	mol16605	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
3.98	Baltruschat ChEMBL	1	0	COC(=O)c1[nH]c(-c2ccncc2)[nH+]c1C(=O)OC,COC(=O)c1nc(-c2cc[nH+]cc2)[nH]c1C(=O)OC	COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC	mol16609	COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC
7.15	Baltruschat ChEMBL	0	-1	COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC	COC(=O)c1nc(-c2ccncc2)[n-]c1C(=O)OC	mol16609	COC(=O)c1nc(-c2ccncc2)[nH]c1C(=O)OC
3.76	Baltruschat ChEMBL	1	0	FC(F)(F)c1c[nH+]c(-c2ccncc2)[nH]1,FC(F)(F)c1cnc(-c2cc[nH+]cc2)[nH]1	FC(F)(F)c1cnc(-c2ccncc2)[nH]1	mol16610	FC(F)(F)c1cnc(-c2ccncc2)[nH]1
9.73	Baltruschat ChEMBL	0	-1	FC(F)(F)c1cnc(-c2ccncc2)[nH]1	FC(F)(F)c1cnc(-c2ccncc2)[n-]1	mol16610	FC(F)(F)c1cnc(-c2ccncc2)[nH]1
3.5	Baltruschat ChEMBL	1	0	FC(F)(F)c1cnc(-c2ccc[nH+]c2)[nH]1,FC(F)(F)c1c[nH+]c(-c2cccnc2)[nH]1	FC(F)(F)c1cnc(-c2cccnc2)[nH]1	mol16611	FC(F)(F)c1cnc(-c2cccnc2)[nH]1
10.21	Baltruschat ChEMBL	0	-1	FC(F)(F)c1cnc(-c2cccnc2)[nH]1	FC(F)(F)c1cnc(-c2cccnc2)[n-]1	mol16611	FC(F)(F)c1cnc(-c2cccnc2)[nH]1
3.5	Baltruschat ChEMBL	2	1	Clc1ccc2[nH]c(-c3cc[nH+]cc3)[nH+]c2c1	Clc1ccc2[nH]c(-c3cc[nH+]cc3)nc2c1,Clc1ccc2[nH]c(-c3ccncc3)[nH+]c2c1	mol16612	Clc1ccc2[nH]c(-c3ccncc3)nc2c1
10.0	Baltruschat ChEMBL	0	-1	Clc1ccc2[nH]c(-c3ccncc3)nc2c1	Clc1ccc2[n-]c(-c3ccncc3)nc2c1	mol16612	Clc1ccc2[nH]c(-c3ccncc3)nc2c1
3.0	Baltruschat ChEMBL	2	1	Clc1cc2[nH]c(-c3cc[nH+]cc3)[nH+]c2cc1Cl	Clc1cc2[nH]c(-c3ccncc3)[nH+]c2cc1Cl,Clc1cc2nc(-c3cc[nH+]cc3)[nH]c2cc1Cl	mol16613	Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl
9.33	Baltruschat ChEMBL	0	-1	Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl	Clc1cc2nc(-c3ccncc3)[n-]c2cc1Cl	mol16613	Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl
9.5	Baltruschat ChEMBL	0	-1	Nc1n[nH]c(-c2ccncc2)n1	Nc1n[n-]c(-c2ccncc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1
4.74	Baltruschat ChEMBL	1	0	[NH3+]c1n[nH]c(-c2ccncc2)n1,Nc1n[nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2ccncc2)[nH][nH+]1,Nc1n[nH]c(-c2cc[nH+]cc2)n1	Nc1n[nH]c(-c2ccncc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1
2.38	Baltruschat ChEMBL	2	1	Nc1n[nH]c(-c2cc[nH+]cc2)[nH+]1,[NH3+]c1n[nH]c(-c2ccncc2)[nH+]1,[NH3+]c1nc(-c2ccncc2)[nH][nH+]1,[NH3+]c1n[nH]c(-c2cc[nH+]cc2)n1,Nc1[nH+][nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2cc[nH+]cc2)[nH][nH+]1	[NH3+]c1n[nH]c(-c2ccncc2)n1,Nc1n[nH]c(-c2ccncc2)[nH+]1,Nc1nc(-c2ccncc2)[nH][nH+]1,Nc1n[nH]c(-c2cc[nH+]cc2)n1	mol16648	Nc1n[nH]c(-c2ccncc2)n1
9.56	Baltruschat ChEMBL	0	-1	Nc1cc(-c2n[nH]c(N)n2)ccn1	Nc1cc(-c2n[n-]c(N)n2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1
6.13	Baltruschat ChEMBL	1	0	Nc1cc(-c2n[nH]c(N)[nH+]2)ccn1,Nc1nc(-c2cc[nH+]c(N)c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1nc(-c2ccnc([NH3+])c2)n[nH]1,Nc1cc(-c2nc(N)[nH][nH+]2)ccn1	Nc1cc(-c2n[nH]c(N)n2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1
2.36	Baltruschat ChEMBL	2	1	Nc1cc(-c2nc([NH3+])[nH][nH+]2)ccn1,Nc1cc(-c2n[nH]c([NH3+])[nH+]2)ccn1,Nc1cc(-c2n[nH]c(N)[nH+]2)cc[nH+]1,[NH3+]c1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1nc(-c2ccnc([NH3+])c2)[nH+][nH]1,Nc1[nH]nc(-c2ccnc([NH3+])c2)[nH+]1,Nc1cc(-c2[nH+][nH]c(N)[nH+]2)ccn1,Nc1nc(-c2cc[nH+]c(N)c2)[nH+][nH]1,Nc1nc(-c2cc[nH+]c([NH3+])c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)cc[nH+]1	Nc1cc(-c2n[nH]c(N)[nH+]2)ccn1,Nc1nc(-c2cc[nH+]c(N)c2)n[nH]1,Nc1cc(-c2n[nH]c([NH3+])n2)ccn1,Nc1nc(-c2ccnc([NH3+])c2)n[nH]1,Nc1cc(-c2nc(N)[nH][nH+]2)ccn1	mol16649	Nc1cc(-c2n[nH]c(N)n2)ccn1
9.7	Baltruschat ChEMBL	0	-1	CCNc1cc(-c2n[nH]c(N)n2)ccn1	CCNc1cc(-c2n[n-]c(N)n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1
6.48	Baltruschat ChEMBL	1	0	CCNc1cc(-c2nc(N)[nH][nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)[nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)ccn1,CCNc1cc(-c2n[nH]c([NH3+])n2)ccn1	CCNc1cc(-c2n[nH]c(N)n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1
2.49	Baltruschat ChEMBL	2	1	CCNc1cc(-c2n[nH]c([NH3+])[nH+]2)ccn1,CC[NH2+]c1cc(-c2n[nH]c([NH3+])n2)ccn1,CCNc1cc(-c2n[nH]c(N)[nH+]2)cc[nH+]1,CCNc1cc(-c2n[nH]c([NH3+])n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)[nH+]2)ccn1,CCNc1cc(-c2[nH+][nH]c(N)[nH+]2)ccn1,CC[NH2+]c1cc(-c2nc(N)[nH][nH+]2)ccn1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)cc[nH+]1,CCNc1cc(-c2nc([NH3+])[nH][nH+]2)ccn1,CCNc1cc(-c2nc(N)[nH][nH+]2)cc[nH+]1	CCNc1cc(-c2nc(N)[nH][nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)[nH+]2)ccn1,CCNc1cc(-c2n[nH]c(N)n2)cc[nH+]1,CC[NH2+]c1cc(-c2n[nH]c(N)n2)ccn1,CCNc1cc(-c2n[nH]c([NH3+])n2)ccn1	mol16650	CCNc1cc(-c2n[nH]c(N)n2)ccn1
7.7	Baltruschat ChEMBL	1	0	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH2+]CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol16651	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
4.6	Baltruschat ChEMBL	1	0	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol16652	CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
7.2	Baltruschat ChEMBL	1	0	CN1CCC=C(c2[nH+]c(-c3cn(C)c4ccccc34)no2)C1,CN1CCC=C(c2nc(-c3cn(C)c4ccccc34)[nH+]o2)C1,Cn1cc(-c2noc(C3=CCC[NH+](C)C3)n2)c2ccccc21	CN1CCC=C(c2nc(-c3cn(C)c4ccccc34)no2)C1	mol16653	CN1CCC=C(c2nc(-c3cn(C)c4ccccc34)no2)C1
3.82	Baltruschat ChEMBL	0	-1	CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O	CCc1cc(C)cc(CC)c1-[c-]1c(=O)n2n(c1=O)CCOCC2	mol16654	CCc1cc(C)cc(CC)c1C1C(=O)N2CCOCCN2C1=O
5.3	Baltruschat ChEMBL	1	0	COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O	COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1[O-]	mol16655	COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O
9.0	Baltruschat ChEMBL	0	-1	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,NC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)N[O-])o[nH+]1,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])[nH+]1	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1	mol16656	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
5.8	Baltruschat ChEMBL	0	-1	O=c1[nH]c(Cl)c(C2=CCCC2)c(=O)[nH]1	O=c1[n-]c(Cl)c(C2=CCCC2)c(=O)[nH]1,O=c1[n-]c(=O)c(C2=CCCC2)c(Cl)[nH]1	mol16657	O=c1[nH]c(Cl)c(C2=CCCC2)c(=O)[nH]1
3.2	Baltruschat ChEMBL	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol16658	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
3.225	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol16658	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
10.0	Baltruschat ChEMBL	1	0	CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CC[NH2+]C1	CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1	mol16660	CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CCNC1
9.6	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1C[NH3+]	CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN	mol16661	CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
7.9	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1,CN1CC[NH+](CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1,CN1CCN(CC(=O)Nc2cc(-n3cccn3)[nH+]c(-c3ccco3)n2)CC1,CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)[nH+]2)CC1,CN1CCN(CC(=O)Nc2cc(-n3ccc[nH+]3)nc(-c3ccco3)n2)CC1	CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1	mol16662	CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccco3)n2)CC1
10.74	Baltruschat ChEMBL	0	-1	Cc1ccccc1CC(=O)c1ccc([O-])c(C[NH+](C)C)c1O,Cc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O,Cc1ccccc1CC(=O)c1ccc(O)c(C[NH+](C)C)c1[O-]	Cc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1[O-],Cc1ccccc1CC(=O)c1ccc([O-])c(C[NH+](C)C)c1[O-],Cc1ccccc1CC(=O)c1ccc([O-])c(CN(C)C)c1O	mol16663	Cc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O
6.5	Baltruschat ChEMBL	1	0	O=C(NCc1ccc(CNCc2[nH]cc[nH+]2)cc1)c1csc2nc[nH]c(=O)c12,O=C(NCc1ccc(C[NH2+]Cc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12,O=C(NCc1ccc(CNCc2ncc[nH]2)cc1)c1csc2[nH+]c[nH]c(=O)c12	O=C(NCc1ccc(CNCc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12	mol16664	O=C(NCc1ccc(CNCc2ncc[nH]2)cc1)c1csc2nc[nH]c(=O)c12
14.4	Baltruschat ChEMBL	-1	-2	NCc1ccc(CNC(=O)c2csc3nc[n-]c(=O)c23)cc1	NCc1ccc(C[N-]C(=O)c2csc3nc[n-]c(=O)c23)cc1	mol16665	NCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
9.4	Baltruschat ChEMBL	1	0	CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1	CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1	mol16666	CC(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
9.6	Baltruschat ChEMBL	1	0	CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1	CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1	mol16667	CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
8.9	Baltruschat ChEMBL	1	0	CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1,CS(=O)(=O)[NH+](Cc1ccccc1-c1ccccc1)[C@H]1CCNC1	CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1	mol16668	CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
11.4	Baltruschat ChEMBL	1	0	c1ccc([C@@H]([C@H](c2ccccc2)[NH+]2CCCCC2)N2CCCCC2)cc1	c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1	mol16669	c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
11.0	Baltruschat ChEMBL	1	0	c1ccc([C@H]([C@@H](c2ccccc2)[NH+]2CCCCC2)N2CCCCC2)cc1	c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1	mol16670	c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
10.5	Baltruschat ChEMBL	1	0	c1ccc([C@@H]([C@H](c2ccccc2)[NH+]2CCCC2)N2CCCC2)cc1	c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1	mol16671	c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
10.4	Baltruschat ChEMBL	1	0	c1ccc([C@H]([C@@H](c2ccccc2)[NH+]2CCCC2)N2CCCC2)cc1	c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1	mol16672	c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
2.63	Baltruschat ChEMBL	0	-1	O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]	O=C1C[C@@H](c2ccccc2)CC([O-])=C1Sc1ccccc1[N+](=O)[O-]	mol16673	O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]
2.86	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1	O=[N+]([O-])c1c[n-]c([N+](=O)[O-])n1	mol6667	O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1
7.5	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccccc4)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccccc4)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccccc4)c3nc12	mol16674	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccccc4)c3nc12
9.78	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1	CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1	mol16675	CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
11.4	Baltruschat ChEMBL	1	0	C1CCN2C[C@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1	mol16676	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1
4.7	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12	O=C([O-])c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,O=C(O)c1c[n-]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12	mol16677	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
2.7	Baltruschat ChEMBL	0	-1	O=C1OCCN1/N=C/c1cc(O)c([N+](=O)[O-])o1,O=C1OCCN1/[NH+]=C/c1cc([O-])c([N+](=O)[O-])o1	O=C1OCCN1/N=C/c1cc([O-])c([N+](=O)[O-])o1	mol16678	O=C1OCCN1/N=C/c1cc(O)c([N+](=O)[O-])o1
7.6	Baltruschat ChEMBL	1	0	Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O,Cc1ccc(C(=O)NC2CC2)cc1-n1c[nH+]c2ccc(N3CCN(C)CC3)cc2c1=O,Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc([NH+]3CCN(C)CC3)cc2c1=O	Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O	mol16679	Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
5.0	Baltruschat ChEMBL	1	0	CONC(=O)Nc1ccc(-c2sc3c(c2C[NH+](C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1	CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1	mol16680	CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
2.8	Baltruschat ChEMBL	2	1	COc1ccc(COc2c[nH+]n(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)[nH+]c1,COc1ccc(COc2c[nH+]n(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)nc1,COc1ccc(COc2cnn(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)[nH+]c1	COc1ccc(COc2cnn(CC(=O)c3ccc(C[NH+](C)C)cc3C)c(=O)c2)nc1,COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)[nH+]c1,COc1ccc(COc2c[nH+]n(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1	mol16681	COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
9.0	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCCCC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)n[nH+]2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)[nH+]n2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCCCC4)cc3)nn2)cc1	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1	mol16682	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
7.6	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)n[nH+]2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCOCC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCOCC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)[nH+]n2)cc1	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)nn2)cc1	mol16683	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)nn2)cc1
8.7	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCC[C@H](O)C4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC[C@H](O)C4)cc3)[nH+]n2)cc1,COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCC[C@H](O)C4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC[C@H](O)C4)cc3)n[nH+]2)cc1	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC[C@H](O)C4)cc3)nn2)cc1	mol16684	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC(O)C4)cc3)nn2)cc1
8.6	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)n[nH+]2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCC(O)CC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)[nH+]n2)cc1,COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCC(O)CC4)cc3)nn2)cc1	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1	mol16685	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1
8.8	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCCNc3ccc(C[NH+]4CCC(NC(C)=O)CC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)n[nH+]2)cc1,COc1ccc(-c2ccc(CCC[NH2+]c3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1,COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)[nH+]n2)cc1	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1	mol16686	COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1
9.1	Baltruschat ChEMBL	1	0	OC1CC[NH+](Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1,OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)[nH+]n3)cc2)CC1,OC1CCN(Cc2ccc([NH2+]CCCc3ccc(Oc4ccccc4)nn3)cc2)CC1,OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)n[nH+]3)cc2)CC1	OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1	mol16687	OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
8.6	Baltruschat ChEMBL	1	0	CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)n[nH+]3)cc2)CC1,CC(=O)NC1CC[NH+](Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1,CC(=O)NC1CCN(Cc2ccc([NH2+]CCCc3ccc(Oc4ccccc4)nn3)cc2)CC1,CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)[nH+]n3)cc2)CC1	CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1	mol16688	CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
5.1	Baltruschat ChEMBL	0	-1	N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1C(F)(F)F	N#Cc1cc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)ccc1C(F)(F)F	mol16689	N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1C(F)(F)F
5.1	Baltruschat ChEMBL	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl	N#Cc1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl	mol16690	N#Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl
5.8	Baltruschat ChEMBL	0	-1	N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl	N#Cc1cc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl	mol16691	N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
5.3	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1cncc(Br)c1)c1ccccc1C(F)(F)F	O=S(=O)([N-]c1cncc(Br)c1)c1ccccc1C(F)(F)F	mol16692	O=S(=O)(Nc1cncc(Br)c1)c1ccccc1C(F)(F)F
5.1	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F	O=S(=O)([N-]c1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F	mol16693	O=S(=O)(Nc1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F
5.2	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F	O=S(=O)([N-]c1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F	mol16694	O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
3.2	Baltruschat ChEMBL	1	0	CC1=CC(C)=[N+]2C1=C(c1ccc([NH+](C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F	CC1=CC(C)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F	mol16695	CC1=CC(C)=[N+]2C1=C(c1ccc(N(C)C)cc1)c1c(C)cc(C)n1[B-]2(F)F
5.2	Baltruschat ChEMBL	1	0	CC[NH+](CC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1	CCN(CC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1	mol16696	CCN(CC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
3.2	Baltruschat ChEMBL	1	0	CC[NH+](CCCC(=O)OC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1	CCN(CCCC(=O)OC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1	mol16697	CCN(CCCC(=O)OC)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c32)cc1
3.2	Baltruschat ChEMBL	1	0	CC[NH+](CC)c1ccc(C2=C3C=CC(CCC(=O)OC)=[N+]3[B-](F)(F)n3c(CCC(=O)OC)ccc32)cc1	CCN(CC)c1ccc(C2=C3C=CC(CCC(=O)OC)=[N+]3[B-](F)(F)n3c(CCC(=O)OC)ccc32)cc1	mol16698	CCN(CC)c1ccc(C2=C3C=CC(CCC(=O)OC)=[N+]3[B-](F)(F)n3c(CCC(=O)OC)ccc32)cc1
9.0	Baltruschat ChEMBL	0	-1	COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4[O-])[C@H]3c3ccc4c(c3)OCO4)[nH+]c2)cc1OC,COc1ccc(-c2cnc(N3Cc4c([nH+]c5ccccc5c4[O-])[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC,COc1ccc(-c2cnc([NH+]3Cc4c(nc5ccccc5c4[O-])[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC,COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC	COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4[O-])[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC	mol16699	COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC
4.6	Baltruschat ChEMBL	0	-1	N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1	N#Cc1cc2[nH]cc(C(=O)[O-])c2cc1-c1ccc(C2(O)CCC2)cc1,N#Cc1cc2[n-]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1	mol16700	N#Cc1cc2[nH]cc(C(=O)O)c2cc1-c1ccc(C2(O)CCC2)cc1
4.8	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12	O=C([O-])c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12,O=C(O)c1c[n-]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12	mol16701	O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)cc12
4.9	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12	O=C(O)c1c[n-]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12,O=C([O-])c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12	mol16702	O=C(O)c1c[nH]c2cc(F)c(-c3ccc(C4(O)CCC4)cc3)c(F)c12
4.8	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12	O=C([O-])c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12,O=C(O)c1c[n-]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12	mol16703	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCO)cc3)cc12
5.0	Baltruschat ChEMBL	0	-1	COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1	COCCOc1ccc(-c2cc3c(C(=O)O)c[n-]c3cc2Cl)cc1,COCCOc1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)cc1	mol16704	COCCOc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1
5.4	Baltruschat ChEMBL	1	0	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCC[NH+]4CCOCC4)cc3)cc12	O=C([O-])c1c[nH]c2cc(Cl)c(-c3ccc(OCCC[NH+]4CCOCC4)cc3)cc12,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12	mol16705	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4)cc3)cc12
4.9	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc([C@H]4CCCCO4)cc3)cc12	O=C([O-])c1c[nH]c2cc(Cl)c(-c3ccc([C@H]4CCCCO4)cc3)cc12,O=C(O)c1c[n-]c2cc(Cl)c(-c3ccc([C@H]4CCCCO4)cc3)cc12	mol16706	O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCCCO4)cc3)cc12
2.4	Baltruschat ChEMBL	1	0	COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c[nH+]1	COc1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c[nH+]1,COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1	mol16707	COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
4.7	Baltruschat ChEMBL	1	0	C[NH+](C)c1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c[nH+]1,CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c[nH+]1,C[NH+](C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1	CN(C)c1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c[nH+]1,CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1,C[NH+](C)c1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)cn1	mol16708	CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
4.8	Baltruschat ChEMBL	0	-1	COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1,COc1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c(OC)[nH+]1	COc1ccc(-c2cc3c(C(=O)[O-])c[nH]c3cc2Cl)c(OC)n1,COc1ccc(-c2cc3c(C(=O)O)c[n-]c3cc2Cl)c(OC)n1	mol16709	COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)c(OC)n1
5.0	Baltruschat ChEMBL	0	-1	O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12	O=C([O-])c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12,O=C(O)c1c[n-]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12	mol16710	O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
2.6	Baltruschat ChEMBL	1	0	COc1nc([NH+](C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl,COc1[nH+]c(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl,COc1[nH+]c([NH+](C)C)ccc1-c1cc2c(C(=O)[O-])c[nH]c2cc1Cl	COc1nc([NH+](C)C)ccc1-c1cc2c(C(=O)[O-])c[nH]c2cc1Cl,COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl,COc1[nH+]c(N(C)C)ccc1-c1cc2c(C(=O)[O-])c[nH]c2cc1Cl	mol16711	COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
4.2	Baltruschat ChEMBL	0	-1	CC(C)c1nc(N(C)S(C)(=O)=O)[nH+]c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],CC(C)c1[nH+]c(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-],CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,CC(C)c1nc([NH+](C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	mol16712	CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
5.3	Baltruschat ChEMBL	1	0	Oc1cc(C2CC[NH2+]CC2)on1,Oc1cc(C2CCNCC2)o[nH+]1	Oc1cc(C2CCNCC2)on1,[O-]c1cc(C2CC[NH2+]CC2)on1	mol16713	Oc1cc(C2CCNCC2)on1
10.3	Baltruschat ChEMBL	0	-1	Oc1cc(C2CCNCC2)on1,[O-]c1cc(C2CC[NH2+]CC2)on1	[O-]c1cc(C2CCNCC2)on1	mol16713	Oc1cc(C2CCNCC2)on1
10.5	Baltruschat ChEMBL	0	-1	Oc1cc(C2CCNCC2)on1,[O-]c1cc(C2CC[NH2+]CC2)on1	[O-]c1cc(C2CCNCC2)on1	mol16713	Oc1cc(C2CCNCC2)on1
4.0	Baltruschat ChEMBL	1	0	Oc1cc(C2CC[NH2+]CC2)on1,Oc1cc(C2CCNCC2)o[nH+]1	Oc1cc(C2CCNCC2)on1,[O-]c1cc(C2CC[NH2+]CC2)on1	mol16713	Oc1cc(C2CCNCC2)on1
6.9	Baltruschat ChEMBL	1	0	Oc1cc(C2CC[NH2+]CC2)sn1,Oc1cc(C2CCNCC2)s[nH+]1	[O-]c1cc(C2CC[NH2+]CC2)sn1,Oc1cc(C2CCNCC2)sn1	mol16714	Oc1cc(C2CCNCC2)sn1
10.7	Baltruschat ChEMBL	0	-1	[O-]c1cc(C2CC[NH2+]CC2)sn1,Oc1cc(C2CCNCC2)sn1	[O-]c1cc(C2CCNCC2)sn1	mol16714	Oc1cc(C2CCNCC2)sn1
3.7	Baltruschat ChEMBL	1	0	O=C(O)CCC1=CC[NH2+]CC1	O=C([O-])CCC1=CC[NH2+]CC1,O=C(O)CCC1=CCNCC1	mol16715	O=C(O)CCC1=CCNCC1
10.4	Baltruschat ChEMBL	0	-1	O=C([O-])CCC1=CC[NH2+]CC1,O=C(O)CCC1=CCNCC1	O=C([O-])CCC1=CCNCC1	mol16715	O=C(O)CCC1=CCNCC1
4.3	Baltruschat ChEMBL	1	0	Oc1cc(C2CC[NH2+]CC2)no1,[O-]c1cc(C2CC[NH2+]CC2)[nH+]o1,Oc1cc(C2CCNCC2)[nH+]o1	Oc1cc(C2CCNCC2)no1,[O-]c1cc(C2CC[NH2+]CC2)no1,[O-]c1cc(C2CCNCC2)[nH+]o1	mol16716	Oc1cc(C2CCNCC2)no1
10.6	Baltruschat ChEMBL	0	-1	Oc1cc(C2CCNCC2)no1,[O-]c1cc(C2CC[NH2+]CC2)no1,[O-]c1cc(C2CCNCC2)[nH+]o1	[O-]c1cc(C2CCNCC2)no1	mol16716	Oc1cc(C2CCNCC2)no1
5.1	Baltruschat ChEMBL	1	0	Oc1cc(C2=CC[NH2+]CC2)on1,Oc1cc(C2=CCNCC2)o[nH+]1	Oc1cc(C2=CCNCC2)on1,[O-]c1cc(C2=CC[NH2+]CC2)on1	mol16717	Oc1cc(C2=CCNCC2)on1
9.4	Baltruschat ChEMBL	0	-1	Oc1cc(C2=CCNCC2)on1,[O-]c1cc(C2=CC[NH2+]CC2)on1	[O-]c1cc(C2=CCNCC2)on1	mol16717	Oc1cc(C2=CCNCC2)on1
4.4	Baltruschat ChEMBL	1	0	Oc1noc2c1CC[NH2+]C2,Oc1[nH+]oc2c1CCNC2	[O-]c1noc2c1CC[NH2+]C2,Oc1noc2c1CCNC2	mol16718	Oc1noc2c1CCNC2
8.5	Baltruschat ChEMBL	0	-1	[O-]c1noc2c1CC[NH2+]C2,Oc1noc2c1CCNC2	[O-]c1noc2c1CCNC2	mol16718	Oc1noc2c1CCNC2
4.0	Baltruschat ChEMBL	1	0	O=C(O)/C=C/C1CC[NH2+]CC1	O=C([O-])/C=C/C1CC[NH2+]CC1,O=C(O)/C=C/C1CCNCC1	mol16720	O=C(O)/C=C/C1CCNCC1
10.8	Baltruschat ChEMBL	0	-1	O=C([O-])/C=C/C1CC[NH2+]CC1,O=C(O)/C=C/C1CCNCC1	O=C([O-])/C=C/C1CCNCC1	mol16720	O=C(O)/C=C/C1CCNCC1
4.1	Baltruschat ChEMBL	1	0	O=C(O)/C=C\C1=CC[NH2+]CC1	O=C(O)/C=C\C1=CCNCC1,O=C([O-])/C=C\C1=CC[NH2+]CC1	mol16721	O=C(O)/C=C/C1=CCNCC1
9.8	Baltruschat ChEMBL	0	-1	O=C(O)/C=C\C1=CCNCC1,O=C([O-])/C=C\C1=CC[NH2+]CC1	O=C([O-])/C=C\C1=CCNCC1	mol16721	O=C(O)/C=C/C1=CCNCC1
7.8	Baltruschat ChEMBL	1	0	N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16722	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
6.3	Baltruschat ChEMBL	2	1	N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16722	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
8.1	Baltruschat ChEMBL	1	0	C[C@H]([NH3+])C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H](N)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16723	C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
5.5	Baltruschat ChEMBL	2	1	C[C@H](N)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H]([NH3+])C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	C[C@H]([NH3+])C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H](N)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16723	C[C@H](N)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
8.9	Baltruschat ChEMBL	1	0	C[NH+](C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl	CN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl	mol16724	CN(C)CCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
3.47	Baltruschat ChEMBL	1	0	CCOc1cccc[nH+]1	CCOc1ccccn1	mol16725	CCOc1ccccn1
4.23	Baltruschat ChEMBL	1	0	CC(=O)NCc1cccc[nH+]1	CC(=O)NCc1ccccn1	mol16726	CC(=O)NCc1ccccn1
7.32	Baltruschat ChEMBL	1	0	CCN(CC)c1cccc[nH+]1,CC[NH+](CC)c1ccccn1	CCN(CC)c1ccccn1	mol16727	CCN(CC)c1ccccn1
7.40999984741211	QSARToolbox	1	0	CCN(CC)c1cccc[nH+]1,CC[NH+](CC)c1ccccn1	CCN(CC)c1ccccn1	mol16727	CCN(CC)c1ccccn1
2.2	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1cccc[nH+]1	O=[N+]([O-])c1ccccn1	mol16728	O=[N+]([O-])c1ccccn1
-2.06	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc[nH+]1	O=[N+]([O-])c1ccccn1	mol16728	O=[N+]([O-])c1ccccn1
12.9	Baltruschat ChEMBL	0	-1	CCOC(=O)COC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCOC(=O)COC(=O)[N-]CCC[C@H](C)Nc1cc(OC)cc2cccnc12,CCOC(=O)[CH-]OC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol16729	CCOC(=O)COC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12
7.14	Baltruschat ChEMBL	1	0	COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2[nH+]cccc2c1,COc1cc([NH2+][C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1	COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1	mol16730	COc1cc(NC(C)CCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ncccc2c1
9.38	Baltruschat ChEMBL	0	-1	COc1cc(N[C@H](C)CCCNC(=O)Oc2ccc(Cl)cc2)c2ncccc2c1	COc1cc(N[C@H](C)CCC[N-]C(=O)Oc2ccc(Cl)cc2)c2ncccc2c1	mol16731	COc1cc(NC(C)CCCNC(=O)Oc2ccc(Cl)cc2)c2ncccc2c1
9.95	Baltruschat ChEMBL	0	-1	COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccccc2)c2ncccc2c1	COc1cc(N[C@@H](C)CCC[N-]C(=O)Oc2ccccc2)c2ncccc2c1	mol16732	COc1cc(NC(C)CCCNC(=O)Oc2ccccc2)c2ncccc2c1
10.2	Baltruschat ChEMBL	0	-1	COc1ccc(OC(=O)NCCC[C@@H](C)Nc2cc(OC)cc3cccnc23)cc1	COc1ccc(OC(=O)[N-]CCC[C@@H](C)Nc2cc(OC)cc3cccnc23)cc1	mol16733	COc1ccc(OC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1
12.37	Baltruschat ChEMBL	0	-1	COc1cc(N[C@H](C)CCCNC(=O)OCC(F)(F)F)c2ncccc2c1	COc1cc(N[C@H](C)CCC[N-]C(=O)OCC(F)(F)F)c2ncccc2c1	mol16734	COc1cc(NC(C)CCCNC(=O)OCC(F)(F)F)c2ncccc2c1
16.2	Baltruschat ChEMBL	0	-1	CCCCCCOC(=O)NCCC[C@H](C)Nc1cc(OC)cc2cccnc12	CCCCCCOC(=O)[N-]CCC[C@H](C)Nc1cc(OC)cc2cccnc12	mol16735	CCCCCCOC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12
15.9	Baltruschat ChEMBL	0	-1	CCOC(=O)NCCC[C@@H](C)Nc1cc(OC)cc2cccnc12	CCOC(=O)[N-]CCC[C@@H](C)Nc1cc(OC)cc2cccnc12	mol16736	CCOC(=O)NCCCC(C)Nc1cc(OC)cc2cccnc12
6.0	Baltruschat ChEMBL	1	0	[NH2+]=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl	N=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl	mol16737	N=C(NCc1c[nH]c2ccccc12)C(Cl)(Cl)Cl
6.15	Baltruschat ChEMBL	1	0	COc1ccc(CNC(=[NH2+])C(Cl)(Cl)Br)cc1	COc1ccc(CNC(=N)C(Cl)(Cl)Br)cc1	mol16738	COc1ccc(CNC(=N)C(Cl)(Cl)Br)cc1
6.18	Baltruschat ChEMBL	1	0	COc1ccc(CNC(=[NH2+])C(F)(Cl)Cl)cc1	COc1ccc(CNC(=N)C(F)(Cl)Cl)cc1	mol16739	COc1ccc(CNC(=N)C(F)(Cl)Cl)cc1
6.0	Baltruschat ChEMBL	1	0	COc1ccc(CNC(=[NH2+])C(Cl)(Cl)Cl)cc1	COc1ccc(CNC(=N)C(Cl)(Cl)Cl)cc1	mol16740	COc1ccc(CNC(=N)C(Cl)(Cl)Cl)cc1
7.4	Baltruschat ChEMBL	1	0	COc1ccc(NC(=O)C2=CCN(C)CC2)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)C2=CC[NH+](C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1,COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1,COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2c[nH+]n3ccccc23)n1	COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	mol16741	COc1ccc(NC(=O)C2=CCN(C)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
7.9	Baltruschat ChEMBL	1	0	COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1,COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1,COc1ccc(NC(=O)C2=CCCN(C)C2)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)C2=CCC[NH+](C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2c[nH+]n3ccccc23)n1	COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	mol16742	COc1ccc(NC(=O)C2=CCCN(C)C2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
7.8	Baltruschat ChEMBL	1	0	COc1ccc(NC(=O)/C=C/C[NH+](C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2c[nH+]n3ccccc23)n1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1	COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	mol16743	COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
3.9	Baltruschat ChEMBL	0	-1	CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1	CS(=O)(=O)NC(=O)c1ccc(-c2c3c([n-]c(=O)c2C#N)-c2ccccc2OC3)cc1,CS(=O)(=O)[N-]C(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1	mol16744	CS(=O)(=O)NC(=O)c1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)cc1
5.0	Baltruschat ChEMBL	0	-1	N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2	N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([n-]c1=O)-c1ccccc1OC2,N#Cc1c(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2	mol16745	N#Cc1c(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)c2c([nH]c1=O)-c1ccccc1OC2
4.4	Baltruschat ChEMBL	0	-1	CC(C)c1ccc(COc2cccc3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1	CC(C)c1ccc(COc2cccc3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(C(=O)[O-])cc2)cc1,CC(C)c1ccc(COc2cccc3c2CCc2c-3[n-]c(=O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1	mol16746	CC(C)c1ccc(COc2cccc3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1
4.4	Baltruschat ChEMBL	0	-1	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2,N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(-c3c[nH][nH+]c3)c1CC2	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([n-]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2,N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[n-]c3)c1CC2,N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2	mol16747	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2
4.4	Baltruschat ChEMBL	0	-1	COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1	COc1cccc2c1CCc1c-2[n-]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1,COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)[O-])cc1	mol16748	COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1
4.4	Baltruschat ChEMBL	0	-1	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc([O-])c1CC2,N#Cc1c(-c2ccc(C(=O)[O-])cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2,N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([n-]c1=O)-c1cccc(O)c1CC2	mol16749	N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2
7.91	Baltruschat ChEMBL	1	0	CC[C@@H](C(=O)Nc1c(C)cccc1C)[NH+](CC)CC	CC[C@@H](C(=O)Nc1c(C)cccc1C)N(CC)CC	mol16750	CCC(C(=O)Nc1c(C)cccc1C)N(CC)CC
7.89	Baltruschat ChEMBL	1	0	CCC[C@H](C(=O)Nc1c(C)cccc1C)[NH+](CC)CC	CCC[C@H](C(=O)Nc1c(C)cccc1C)N(CC)CC	mol16751	CCCC(C(=O)Nc1c(C)cccc1C)N(CC)CC
7.81	Baltruschat ChEMBL	1	0	CCCC[C@H](C(=O)Nc1c(C)cccc1C)[NH+](CC)CC	CCCC[C@H](C(=O)Nc1c(C)cccc1C)N(CC)CC	mol16752	CCCCC(C(=O)Nc1c(C)cccc1C)N(CC)CC
8.7	Baltruschat ChEMBL	1	0	Cc1c(OCCN)no[n+]1O,Cc1c(OCCN)[nH+]o[n+]1[O-],Cc1c(OCC[NH3+])no[n+]1[O-]	Cc1c(OCCN)no[n+]1[O-]	mol16753	Cc1c(OCCN)no[n+]1[O-]
7.9	Baltruschat ChEMBL	1	0	Cc1c(OCC[NH+](C)C)no[n+]1[O-],Cc1c(OCCN(C)C)no[n+]1O,Cc1c(OCCN(C)C)[nH+]o[n+]1[O-]	Cc1c(OCCN(C)C)no[n+]1[O-]	mol16754	Cc1c(OCCN(C)C)no[n+]1[O-]
6.57	Baltruschat ChEMBL	1	0	C[NH+](C)Cc1no[n+]([O-])c1C(N)=O,CN(C)Cc1no[n+](O)c1C(N)=O,CN(C)Cc1[nH+]o[n+]([O-])c1C(N)=O	CN(C)Cc1no[n+]([O-])c1C(N)=O	mol16755	CN(C)Cc1no[n+]([O-])c1C(N)=O
5.82	Baltruschat ChEMBL	1	0	CN(C)Cc1no[n+](O)c1C#N,CN(C)Cc1[nH+]o[n+]([O-])c1C#N,C[NH+](C)Cc1no[n+]([O-])c1C#N	CN(C)Cc1no[n+]([O-])c1C#N	mol16756	CN(C)Cc1no[n+]([O-])c1C#N
5.79	Baltruschat ChEMBL	1	0	CCN(C)Cc1no[n+](O)c1C#N,CC[NH+](C)Cc1no[n+]([O-])c1C#N,CCN(C)Cc1[nH+]o[n+]([O-])c1C#N	CCN(C)Cc1no[n+]([O-])c1C#N	mol16757	CCN(C)Cc1no[n+]([O-])c1C#N
5.8	Baltruschat ChEMBL	1	0	CCN(CC)Cc1[nH+]o[n+]([O-])c1C#N,CC[NH+](CC)Cc1no[n+]([O-])c1C#N,CCN(CC)Cc1no[n+](O)c1C#N	CCN(CC)Cc1no[n+]([O-])c1C#N	mol16758	CCN(CC)Cc1no[n+]([O-])c1C#N
4.01	Baltruschat ChEMBL	1	0	N#Cc1c(CN2CCC(Br)CC2)no[n+]1O,N#Cc1c(CN2CCC(Br)CC2)[nH+]o[n+]1[O-],N#Cc1c(C[NH+]2CCC(Br)CC2)no[n+]1[O-]	N#Cc1c(CN2CCC(Br)CC2)no[n+]1[O-]	mol16759	N#Cc1c(CN2CCC(Br)CC2)no[n+]1[O-]
5.46	Baltruschat ChEMBL	1	0	CCC[NH+](CCC)Cc1no[n+]([O-])c1C#N,CCCN(CCC)Cc1no[n+](O)c1C#N,CCCN(CCC)Cc1[nH+]o[n+]([O-])c1C#N	CCCN(CCC)Cc1no[n+]([O-])c1C#N	mol16760	CCCN(CCC)Cc1no[n+]([O-])c1C#N
5.58	Baltruschat ChEMBL	1	0	CC[NH+](Cc1ccccc1)Cc1no[n+]([O-])c1C#N,CCN(Cc1ccccc1)Cc1no[n+](O)c1C#N,CCN(Cc1ccccc1)Cc1[nH+]o[n+]([O-])c1C#N	CCN(Cc1ccccc1)Cc1no[n+]([O-])c1C#N	mol16761	CCN(Cc1ccccc1)Cc1no[n+]([O-])c1C#N
3.34	Baltruschat ChEMBL	2	1	CN(CCC[NH+](C)C)Cc1no[n+](O)c1C#N,CN(C)CCC[NH+](C)Cc1[nH+]o[n+]([O-])c1C#N,CN(C)CCC[NH+](C)Cc1no[n+](O)c1C#N,CN(C)CCCN(C)Cc1[nH+]o[n+](O)c1C#N,C[NH+](C)CCC[NH+](C)Cc1no[n+]([O-])c1C#N,CN(CCC[NH+](C)C)Cc1[nH+]o[n+]([O-])c1C#N	CN(C)CCCN(C)Cc1no[n+](O)c1C#N,CN(C)CCC[NH+](C)Cc1no[n+]([O-])c1C#N,CN(C)CCCN(C)Cc1[nH+]o[n+]([O-])c1C#N,CN(CCC[NH+](C)C)Cc1no[n+]([O-])c1C#N	mol16762	CN(C)CCCN(C)Cc1no[n+]([O-])c1C#N
6.62	Baltruschat ChEMBL	1	0	CC(C)[NH+](Cc1no[n+]([O-])c1C(N)=O)C(C)C,CC(C)N(Cc1no[n+](O)c1C(N)=O)C(C)C,CC(C)N(Cc1[nH+]o[n+]([O-])c1C(N)=O)C(C)C	CC(C)N(Cc1no[n+]([O-])c1C(N)=O)C(C)C	mol16763	CC(C)N(Cc1no[n+]([O-])c1C(N)=O)C(C)C
5.35	Baltruschat ChEMBL	1	0	CC(C)N(Cc1no[n+](O)c1C#N)C(C)C,CC(C)[NH+](Cc1no[n+]([O-])c1C#N)C(C)C,CC(C)N(Cc1[nH+]o[n+]([O-])c1C#N)C(C)C	CC(C)N(Cc1no[n+]([O-])c1C#N)C(C)C	mol16764	CC(C)N(Cc1no[n+]([O-])c1C#N)C(C)C
8.19	Baltruschat ChEMBL	1	0	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	mol16765	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
9.55	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@H]1O5	mol16765	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
6.1	Baltruschat ChEMBL	-1	-2	CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc([O-])o[nH+]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1	mol16766	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1
6.6	Baltruschat ChEMBL	-1	-2	CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nsc([O-])n2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc([O-])n2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc([O-])s[nH+]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nsc(O)n2)cc1	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nsc([O-])n2)cc1	mol16767	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(O)n2)cc1
5.3	Baltruschat ChEMBL	-1	-2	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol16768	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
3.55	AttenGpKa training set	1	0	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH][nH+]n[nH+]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1[nH+]c2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]n[nH+][nH+]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+][nH+][nH]2)cc1,CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	CCOc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	mol16768	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
5.91	AttenGpKa training set	-1	-2	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1,CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol16768	CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
13.5	Baltruschat ChEMBL	-1	-2	C(CCCCCCNC1=NCCN1)CCCCC[N-]C1=NCCN1,C(CCCCCCNC1=NCCN1)CCCCCNC1=NCC[N-]1	C(CCCCCCNC1=NCCN1)CCCCC[N-]C1=NCC[N-]1,C(CCCCCCNC1=NCC[N-]1)CCCCCNC1=NCC[N-]1,C(CCCCCCNC1=NCC[N-]1)CCCCC[N-]C1=NCCN1,C(CCCCCC[N-]C1=NCCN1)CCCCC[N-]C1=NCCN1	mol16770	C(CCCCCCNC1=NCCN1)CCCCCNC1=NCCN1
14.1	Baltruschat ChEMBL	-1	-2	CN(C)C(=[N-])NCCCCCCCCCCCCNC(=N)N(C)C	CN(C)C(=[N-])NCCCCCCCCCCCCNC(=[N-])N(C)C	mol16771	CN(C)C(=N)NCCCCCCCCCCCCNC(=N)N(C)C
12.7	Baltruschat ChEMBL	1	0	C(CCCCCCNC1=[NH+]CCCC1)CCCCCNC1=NCCCC1	C(CCCCCCNC1=NCCCC1)CCCCCNC1=NCCCC1	mol16772	C(CCCCCCNC1=NCCCC1)CCCCCNC1=NCCCC1
12.1	Baltruschat ChEMBL	1	0	C(CCCCCCNC1=[NH+]CCC1)CCCCCNC1=NCCC1	C(CCCCCCNC1=NCCC1)CCCCCNC1=NCCC1	mol16773	C(CCCCCCNC1=NCCC1)CCCCCNC1=NCCC1
12.6	Baltruschat ChEMBL	2	1	CC(=[NH2+])NCCCCCCCCCCCCNC(C)=[NH2+]	CC(=N)NCCCCCCCCCCCCNC(C)=[NH2+]	mol16774	CC(=N)NCCCCCCCCCCCCNC(C)=N
7.6	Baltruschat ChEMBL	1	0	CCOC(=N)CCCCCCCCCCCCC(=[NH2+])OCC	CCOC(=N)CCCCCCCCCCCCC(=N)OCC	mol16775	CCOC(=N)CCCCCCCCCCCCC(=N)OCC
9.0	Baltruschat ChEMBL	1	0	c1ccc2[nH]c(CCCCCCCCCCCCc3[nH]c4ccccc4[nH+]3)nc2c1	c1ccc2[nH]c(CCCCCCCCCCCCc3nc4ccccc4[nH]3)nc2c1	mol16776	c1ccc2[nH]c(CCCCCCCCCCCCc3nc4ccccc4[nH]3)nc2c1
9.8	Baltruschat ChEMBL	1	0	c1c[nH]c(CCCCCCCCCCCCc2[nH]cc[nH+]2)n1	c1c[nH]c(CCCCCCCCCCCCc2ncc[nH]2)n1	mol16777	c1c[nH]c(CCCCCCCCCCCCc2ncc[nH]2)n1
13.1	Baltruschat ChEMBL	1	0	C(CCCCCCC1=[NH+]CCCN1)CCCCCC1=NCCCN1	C(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1	mol16778	C(CCCCCCC1=NCCCN1)CCCCCC1=NCCCN1
11.0	Baltruschat ChEMBL	1	0	CN1CCN=C1CCCCCCCCCCCCC1=[NH+]CCN1C	CN1CCN=C1CCCCCCCCCCCCC1=NCCN1C	mol16779	CN1CCN=C1CCCCCCCCCCCCC1=NCCN1C
13.0	Baltruschat ChEMBL	-1	-2	C(CCCCCCC1=NCCN1)CCCCCC1=NCC[N-]1	C(CCCCCCC1=NCC[N-]1)CCCCCC1=NCC[N-]1	mol16780	C(CCCCCCC1=NCCN1)CCCCCC1=NCCN1
12.6	Baltruschat ChEMBL	1	0	N=C(CCCCCCCCCCCCC(=[NH2+])N1CCCCC1)N1CCCCC1	N=C(CCCCCCCCCCCCC(=N)N1CCCCC1)N1CCCCC1	mol16781	N=C(CCCCCCCCCCCCC(=N)N1CCCCC1)N1CCCCC1
13.2	Baltruschat ChEMBL	1	0	N=C(CCCCCCCCCCCCC(=[NH2+])N1CCCC1)N1CCCC1	N=C(CCCCCCCCCCCCC(=N)N1CCCC1)N1CCCC1	mol16782	N=C(CCCCCCCCCCCCC(=N)N1CCCC1)N1CCCC1
12.8	Baltruschat ChEMBL	1	0	CN(C)C(=N)CCCCCCCCCCCCC(=[NH2+])N(C)C	CN(C)C(=N)CCCCCCCCCCCCC(=N)N(C)C	mol16783	CN(C)C(=N)CCCCCCCCCCCCC(=N)N(C)C
13.2	Baltruschat ChEMBL	1	0	N=C(N)CCCCCCCCCCCCCCCCC(N)=[NH2+]	N=C(N)CCCCCCCCCCCCCCCCC(=N)N	mol16784	N=C(N)CCCCCCCCCCCCCCCCC(=N)N
13.6	Baltruschat ChEMBL	0	-1	N=C(N)CCCCCCCCCCCCC(=N)N	[N-]=C(N)CCCCCCCCCCCCC(=N)N	mol16785	N=C(N)CCCCCCCCCCCCC(=N)N
11.7	Baltruschat ChEMBL	1	0	N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=[NH2+],N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1[nH+]c2c(ccc3ccccc32)cc1=N	N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N	mol16786	N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N
8.1	Baltruschat ChEMBL	1	0	Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=[NH2+])c(=N)s2)cc1,Cc1ccc(-c2nn(CCCCCCCCCCCCn3[nH+]c(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1	Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1	mol16787	Cc1ccc(-c2nn(CCCCCCCCCCCCn3nc(-c4ccc(C)cc4)sc3=N)c(=N)s2)cc1
7.7	Baltruschat ChEMBL	1	0	N=c1sc(-c2cccc(Cl)c2)nn1CCCCCCCCCCCCn1nc(-c2cccc(Cl)c2)sc1=[NH2+],N=c1sc(-c2cccc(Cl)c2)nn1CCCCCCCCCCCCn1[nH+]c(-c2cccc(Cl)c2)sc1=N	N=c1sc(-c2cccc(Cl)c2)nn1CCCCCCCCCCCCn1nc(-c2cccc(Cl)c2)sc1=N	mol16788	N=c1sc(-c2cccc(Cl)c2)nn1CCCCCCCCCCCCn1nc(-c2cccc(Cl)c2)sc1=N
7.8	Baltruschat ChEMBL	1	0	N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=[NH2+],N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1[nH+]c(-c2cccs2)sc1=N	N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=N	mol16789	N=c1sc(-c2cccs2)nn1CCCCCCCCCCCCn1nc(-c2cccs2)sc1=N
8.0	Baltruschat ChEMBL	1	0	N=c1sc(-c2ccccc2)nn1CCCCCCCCCCCCn1nc(-c2ccccc2)sc1=[NH2+],N=c1sc(-c2ccccc2)nn1CCCCCCCCCCCCn1[nH+]c(-c2ccccc2)sc1=N	N=c1sc(-c2ccccc2)nn1CCCCCCCCCCCCn1nc(-c2ccccc2)sc1=N	mol16790	N=c1sc(-c2ccccc2)nn1CCCCCCCCCCCCn1nc(-c2ccccc2)sc1=N
11.3	Baltruschat ChEMBL	1	0	N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)c[nH+]c1=N,N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=[NH2+]	N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=N	mol16791	N=c1ncc(-c2ccccc2)cn1CCCCCCCCCCCCn1cc(-c2ccccc2)cnc1=N
11.7	Baltruschat ChEMBL	1	0	N=c1ncccn1CCCCCCCCCCCCn1cccnc1=[NH2+],N=c1ncccn1CCCCCCCCCCCCn1ccc[nH+]c1=N	N=c1ncccn1CCCCCCCCCCCCn1cccnc1=N	mol16792	N=c1ncccn1CCCCCCCCCCCCn1cccnc1=N
11.1	Baltruschat ChEMBL	1	0	N=c1c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2c1=[NH2+]	N=c1c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2c1=N	mol16793	N=c1c2ccccc2ccn1CCCCCCCCCCCCn1ccc2ccccc2c1=N
9.4	Baltruschat ChEMBL	1	0	N=c1n(CCCCCCCCCCCCn2c(=[NH2+])n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1	N=c1n(CCCCCCCCCCCCn2c(=N)n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1	mol16794	N=c1n(CCCCCCCCCCCCn2c(=N)n(Cc3ccccc3)c3ccccc32)c2ccccc2n1Cc1ccccc1
11.9	Baltruschat ChEMBL	1	0	Cn1c(=N)n(CCCCCCCCCCCCn2c(=[NH2+])n(C)c3ccccc32)c2ccccc21	Cn1c(=N)n(CCCCCCCCCCCCn2c(=N)n(C)c3ccccc32)c2ccccc21	mol16795	Cn1c(=N)n(CCCCCCCCCCCCn2c(=N)n(C)c3ccccc32)c2ccccc21
10.1	Baltruschat ChEMBL	1	0	N=c1sccn1CCCCCCCCCCCCn1ccsc1=[NH2+]	N=c1sccn1CCCCCCCCCCCCn1ccsc1=N	mol16796	N=c1sccn1CCCCCCCCCCCCn1ccsc1=N
2.85	Baltruschat ChEMBL	2	1	C[NH+](c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1,CN(c1[nH+]c2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1,C[NH+](c1[nH+]c2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1	CN(c1nc2ccccc2s1)C1CC[NH+](C[C@H](O)COc2ccc(F)c(F)c2)CC1,C[NH+](c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1,CN(c1[nH+]c2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1	mol16811	CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1
3.92	Baltruschat ChEMBL	0	-1	O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1	O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)[O-])c1ccc2ccccc2c1,O=C(N[C@H](Cc1cc2ccc(F)cc2[n-]1)C(=O)O)c1ccc2ccccc2c1	mol16812	O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2ccccc2c1
3.91	Baltruschat ChEMBL	0	-1	O=C(Cc1cccc2ccccc12)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O	O=C(Cc1cccc2ccccc12)N[C@H](Cc1cc2ccc(F)cc2[n-]1)C(=O)O,O=C(Cc1cccc2ccccc12)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)[O-]	mol16813	O=C(Cc1cccc2ccccc12)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O
3.9	Baltruschat ChEMBL	0	-1	O=C(CCc1c(Cl)cccc1Cl)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O	O=C(CCc1c(Cl)cccc1Cl)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)[O-],O=C(CCc1c(Cl)cccc1Cl)N[C@H](Cc1cc2ccc(F)cc2[n-]1)C(=O)O	mol16814	O=C(CCc1c(Cl)cccc1Cl)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O
3.9	Baltruschat ChEMBL	0	-1	O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O	O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)[O-],O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[n-]1)C(=O)O	mol16815	O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O
3.5	Baltruschat ChEMBL	2	1	Cc1cc2cc[nH]c2c(C(=O)Nc2cccc[nH+]2)[nH+]1	Cc1cc2cc[nH]c2c(C(=O)Nc2ccccn2)[nH+]1,Cc1cc2cc[nH]c2c(C(=O)Nc2cccc[nH+]2)n1	mol16816	Cc1cc2cc[nH]c2c(C(=O)Nc2ccccn2)n1
4.5	Baltruschat ChEMBL	1	0	Cc1cccc(NC(=O)c2[nH+]c(C)cc3cc[nH]c23)n1,Cc1cc2cc[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1	Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1	mol16817	Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1
5.6	Baltruschat ChEMBL	1	0	Cc1cc2cc[nH]c2c(C(=O)Nc2[nH+]c(C)cs2)n1,Cc1csc(NC(=O)c2[nH+]c(C)cc3cc[nH]c23)n1	Cc1csc(NC(=O)c2nc(C)cc3cc[nH]c23)n1	mol16818	Cc1csc(NC(=O)c2nc(C)cc3cc[nH]c23)n1
4.1	Baltruschat ChEMBL	1	0	Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1,Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1	Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)n1	mol16819	Cc1cc2cc[nH]c2c(C(=O)Nc2ccn(C)n2)n1
7.6	Baltruschat ChEMBL	1	0	Cc1c[nH]c(NC(=O)c2[nH+]c(C)cc3cc[nH]c23)n1,Cc1cc2cc[nH]c2c(C(=O)Nc2[nH]cc(C)[nH+]2)n1	Cc1c[nH]c(NC(=O)c2nc(C)cc3cc[nH]c23)n1	mol16820	Cc1c[nH]c(NC(=O)c2nc(C)cc3cc[nH]c23)n1
4.5	Baltruschat ChEMBL	2	1	Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1,Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1,Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)[nH+]1	Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2cccc(C)[nH+]2)n1,Cc1cccc(NC(=O)c2nc(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1,Cc1cccc(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)n1	mol16821	Cc1cccc(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1
4.6	Baltruschat ChEMBL	2	1	Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1,Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1,Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)[nH+]1	Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)n2)n1,Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1,Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1	mol16822	Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)n2)n1
6.9	Baltruschat ChEMBL	1	0	Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2[nH]cc(C)[nH+]2)n1,Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4cccc[nH+]4)c[nH]c23)n1,Cc1c[nH]c(NC(=O)c2[nH+]c(C)cc3c(-c4ccccn4)c[nH]c23)n1	Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1	mol16823	Cc1c[nH]c(NC(=O)c2nc(C)cc3c(-c4ccccn4)c[nH]c23)n1
7.2	Baltruschat ChEMBL	1	0	CCn1cc[nH+]c1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12,CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)[nH+]c(C)cc12,CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)[nH+]3)nc(C)cc12	CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12	mol16824	CCn1ccnc1-c1c[nH]c2c(C(=O)Nc3ccn(C)n3)nc(C)cc12
7.1	Baltruschat ChEMBL	1	0	O=c1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)n[nH]1,O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)[nH+][nH]1	O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)n[nH]1	mol16825	O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)n[nH]1
10.2	Baltruschat ChEMBL	1	0	C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH][nH+]2)cc1,C[C@@H]1CCC[NH+]1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1	C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1	mol16826	C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
10.0	Baltruschat ChEMBL	1	0	Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)[nH+]c2c(=O)n1C[C@@H]1CCCN(C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1C[C@@H]1CCC[NH+](C(C)C)C1,Cc1ccccc1-c1[nH+]c2cn(-c3ccc(Cl)cc3)nc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1	Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1	mol16827	Cc1ccccc1-c1nc2cn(-c3ccc(Cl)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
8.5	Baltruschat ChEMBL	1	0	COCC[NH+]1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1,COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)[nH+]c3cc(-c4ccc(Cl)cc4)sc3c2=O)C1	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1	mol16828	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1
9.2	Baltruschat ChEMBL	1	0	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)[nH+]c3nc(-c4ccc(Cl)cc4)sc3c2=O)C1,COCC[NH+]1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1,COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3[nH+]c(-c4ccc(Cl)cc4)sc3c2=O)C1	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1	mol16829	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3nc(-c4ccc(Cl)cc4)sc3c2=O)C1
8.5	Baltruschat ChEMBL	1	0	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)[nH+]c3c2=O)C1,COCC[NH+]1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1,COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)[nH+]c3cn(-c4ccc(Cl)cc4)nc3c2=O)C1	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1	mol16830	COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1
10.0	Baltruschat ChEMBL	1	0	Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)[nH+]c2c(=O)n1C[C@H]1CCCN(C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1,Cc1ccccc1-c1[nH+]c2cn(-c3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol16831	Cc1ccccc1-c1nc2cn(-c3ccc(F)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
10.0	Baltruschat ChEMBL	1	0	Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)[nH+]c2c(=O)n1C[C@H]1CCCN(C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1,Cc1ccccc1-c1[nH+]c2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol16832	Cc1ccccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C(C)C)C1
10.0	Baltruschat ChEMBL	1	0	COc1ccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3[nH+]2)cc1,COc1ccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCC[NH+](C(C)C)C4)c(=O)c3n2)cc1,COc1ccc(-n2cc3[nH+]c(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3n2)cc1	COc1ccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3n2)cc1	mol16833	COc1ccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)cc1
9.8	Baltruschat ChEMBL	1	0	Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)[nH+]c2c(=O)n1C[C@H]1CCCN(C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)nc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1,Cc1ccccc1-c1[nH+]c2cn(-c3cccc(Cl)c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol16834	Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
10.0	Baltruschat ChEMBL	1	0	COc1cccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3[nH+]2)c1,COc1cccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCC[NH+](C(C)C)C4)c(=O)c3n2)c1,COc1cccc(-n2cc3[nH+]c(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1	COc1cccc(-n2cc3nc(-c4ccccc4C)n(C[C@@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1	mol16835	COc1cccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1
9.9	Baltruschat ChEMBL	1	0	Cc1ccccc1-c1[nH+]c2cn(-c3cccc(C#N)c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1,Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)[nH+]c2c(=O)n1C[C@H]1CCCN(C(C)C)C1	Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1	mol16836	Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
8.5	Baltruschat ChEMBL	1	0	COCCN1CCC[C@H](Cn2c(-c3cccnc3C)[nH+]c3cn(-c4ccc(C#N)cc4)nc3c2=O)C1,COCC[NH+]1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1,COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)[nH+]c3c2=O)C1,COCCN1CCC[C@H](Cn2c(-c3ccc[nH+]c3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1	COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1	mol16837	COCCN1CCCC(Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1
6.4	Baltruschat ChEMBL	1	0	Cc1ncccc1-c1[nH+]c2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1,Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCC[NH+](C2COC2)C1,Cc1[nH+]cccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1,Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)[nH+]c2c(=O)n1C[C@H]1CCCN(C2COC2)C1	Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1	mol16838	Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C2COC2)C1
9.7	Baltruschat ChEMBL	1	0	COc1cccc(-n2cc3nc(-c4ccc[nH+]c4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1,COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3[nH+]2)c1,COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCC[NH+](C(C)C)C4)c(=O)c3n2)c1,COc1cccc(-n2cc3[nH+]c(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1	COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1	mol16839	COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1
8.4	Baltruschat ChEMBL	1	0	COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)[nH+]c3c2=O)C1,COCC[NH+]1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1,COCCN1CCC[C@H](Cn2c(-c3cccnc3C)[nH+]c3cn(-c4cccc(OC)c4)nc3c2=O)C1,COCCN1CCC[C@H](Cn2c(-c3ccc[nH+]c3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1	COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1	mol16840	COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1	COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16842	COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12,COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc([NH+](C)C)c3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3cccc(N(C)C)c3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12	mol16843	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12
9.28	Baltruschat ChEMBL	1	0	c1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16844	c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1,COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1,COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1	COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)ccnc2c1	mol16845	COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)ccnc2c1
9.28	Baltruschat ChEMBL	1	0	Fc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,Fc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,Fc1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	Fc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16846	Fc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccc(Cl)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccc(Cl)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccc(Cl)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(Cl)cc3)ccc12	mol16847	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(Cl)cc3)ccc12
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccc(F)cc3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccc(F)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12	mol16848	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(F)cc3)ccc12
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccccc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccccc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccccc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12	mol16849	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3)ccc12
9.28	Baltruschat ChEMBL	1	0	COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1	COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1	mol16850	COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1,CN(C)c1cccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1,C[NH+](C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1,CN(C)c1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1	mol16851	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O	mol16852	COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(C(C)(C)C)cc4)ccc23)c1O
9.28	Baltruschat ChEMBL	1	0	COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)c1,COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)c1	COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1	mol16853	COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	Clc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,Clc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,Clc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	Clc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16854	Clc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)cc1,COc1ccc(Oc2ccc3c([NH2+]CCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)cc1	COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1,COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1	mol16855	COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccccc1Oc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1,COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1,COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1	COc1ccccc1Oc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1	mol16856	COc1ccccc1Oc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
9.28	Baltruschat ChEMBL	1	0	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	mol16857	COc1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)cc1	COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1	mol16858	COc1ccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	Fc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,Fc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16859	Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O	COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-]	mol16860	COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O
9.28	Baltruschat ChEMBL	1	0	Clc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,Clc1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,Clc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1	Clc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16861	Clc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccccc3OC)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccccc3OC)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccccc3OC)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3OC)ccc12	mol16862	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccccc3OC)ccc12
9.28	Baltruschat ChEMBL	1	0	COc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,COc1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1	COc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16863	COc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccccc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O	mol16864	COc1cccc(CNCCCNc2ccnc3cc(Oc4ccccc4)ccc23)c1O
9.28	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4cccc(N(C)C)c4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1[O-]	COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc([NH+](C)C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1[O-]	mol16865	COc1cccc(CNCCCNc2ccnc3cc(Oc4cccc(N(C)C)c4)ccc23)c1O
9.28	Baltruschat ChEMBL	1	0	CC(C)(C)c1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,CC(C)(C)c1ccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16866	CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccc(C(C)(C)C)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12	mol16867	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12
9.28	Baltruschat ChEMBL	1	0	COc1cccc(Oc2ccc3c([NH2+]CCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)c1,COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)c1	COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)c1,COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)c1,COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1,COc1cccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])ccnc3c2)c1	mol16868	COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1[O-]	mol16869	COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(F)cc4)ccc23)c1O
9.28	Baltruschat ChEMBL	1	0	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1,C[NH+](C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1,CN(C)c1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1,CN(C)c1cccc(Oc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	mol16870	CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1
9.28	Baltruschat ChEMBL	1	0	CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,CC(C)(C)c1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,CC(C)(C)c1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1	CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16871	CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.28	Baltruschat ChEMBL	1	0	COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])cc[nH+]c2c1,COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1,COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3O)ccnc2c1,COc1ccccc1Oc1ccc2c([NH2+]CCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1,COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3cccc(OC)c3O)ccnc2c1,COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)cc[nH+]c2c1	COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1,COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1,COc1ccccc1Oc1ccc2c([NH2+]CCCNCc3cccc(OC)c3[O-])ccnc2c1,COc1ccccc1Oc1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1	mol16872	COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1
9.28	Baltruschat ChEMBL	1	0	c1ccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,c1ccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,c1ccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16873	c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1	COc1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16874	COc1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccc4c(c3)OCO4)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12	mol16875	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O	mol16876	COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,COc1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1	COc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16877	COc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2[nH+]1,c1cc([NH2+]CCCNCc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2n1,c1cc(NCCC[NH2+]Cc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2n1	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2n1	mol16878	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2n1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc3c([NH2+]CCCNCc4cc(F)ccc4OC)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cc(F)ccc4OC)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)cc[nH+]c3c2)cc1	COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1	mol16879	COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16880	c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,Fc1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,Fc1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1	Fc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16881	Fc1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3ccccc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccccc3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3ccccc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12	mol16882	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12
9.47	Baltruschat ChEMBL	1	0	c1coc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1,c1coc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1,c1coc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1	c1coc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1	mol16883	c1coc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc5c(c4)OCO5)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O	mol16884	COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,Fc1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,Fc1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	Fc1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16885	Fc1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)cc1,COc1ccc(-c2ccc3c([NH2+]CCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1,COc1ccc(-c2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)cc1,COc1ccc(-c2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1	COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1,COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1,COc1ccc(-c2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1,COc1ccc(-c2ccc3c([NH2+]CCCNCc4cccc(OC)c4[O-])ccnc3c2)cc1	mol16886	COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12	mol16887	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3ccc(F)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccc(F)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3ccc(F)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(F)cc3)ccc12	mol16888	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(F)cc3)ccc12
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,FC(F)(F)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1	FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16889	FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,c1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,c1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16890	c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1[O-]	mol16891	COc1cccc(CNCCCNc2ccnc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,FC(F)(F)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16892	FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	CC(C)(C)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,CC(C)(C)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16893	CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O	mol16894	COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	CC(C)(C)c1ccc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,CC(C)(C)c1ccc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16895	CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	c1ccc2c(-c3ccc4c([NH2+]CCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1,c1ccc2c(-c3ccc4c(NCCC[NH2+]Cc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1,c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)cc[nH+]c4c3)cccc2c1	c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1	mol16896	c1ccc2c(-c3ccc4c(NCCCNCc5ccc6c(c5)OCO6)ccnc4c3)cccc2c1
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc(C(F)(F)F)c1,FC(F)(F)c1cc(-c2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1,FC(F)(F)c1cc(-c2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1	FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1	mol16897	FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc(C(F)(F)F)c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12	mol16898	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1[O-]	mol16899	COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1cc(-c2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1,FC(F)(F)c1cc(-c2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc(C(F)(F)F)c1,FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc(C(F)(F)F)c1	FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1	mol16900	FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3cccc4ccccc34)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3cccc4ccccc34)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12	mol16901	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cccc4ccccc34)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4cccc5ccccc45)ccc23)c1[O-]	COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4cccc5ccccc45)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O	mol16902	COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	c1coc(CNCCCNc2cc[nH+]c3cc(-c4cccc5ccccc45)ccc23)c1,c1coc(C[NH2+]CCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1,c1coc(CNCCC[NH2+]c2ccnc3cc(-c4cccc5ccccc45)ccc23)c1	c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1	mol16903	c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3ccc(C(C)(C)C)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3ccc(C(C)(C)C)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccc(C(C)(C)C)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(C)(C)C)cc3)ccc12	mol16904	COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(C)(C)C)cc3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(-c4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(-c4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccccc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccccc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccccc4)ccc23)c1[O-]	mol16905	COc1cccc(CNCCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	CCC(CC)c1ccc2c([NH2+]CCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1,CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])cc[nH+]c2c1,CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)cc[nH+]c2c1,CCC(CC)c1ccc2c([NH2+]CCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1,CCC(CC)c1ccc2c([NH2+]CCCNCc3cccc(OC)c3O)ccnc2c1,CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3O)ccnc2c1	CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cccc(OC)c3[O-])ccnc2c1,CCC(CC)c1ccc2c([NH2+]CCCNCc3cccc(OC)c3[O-])ccnc2c1,CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1,CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3[O-])cc[nH+]c2c1	mol16906	CCC(CC)c1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cc(C)cc(C)c4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O	COc1cccc(CNCCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cc(C)cc(C)c4)ccc23)c1[O-]	mol16907	COc1cccc(CNCCCNc2ccnc3cc(Cc4cc(C)cc(C)c4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	Cc1cc(C)cc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1,Cc1cc(C)cc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1,Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1	Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1	mol16908	Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(C#N)cc4)ccc23)c1[O-]	mol16909	COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccccc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccccc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccccc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccccc3)ccc12	mol16910	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccccc3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O	COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O	mol16911	COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4Cl)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	c1ccc(CCc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(CCc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,c1ccc(CCc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1	c1ccc(CCc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16912	c1ccc(CCc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O	COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccc(F)cc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O	mol16913	COc1cccc(CNCCCNc2ccnc3cc(Cc4ccc(F)cc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(CCc4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCc4ccccc4)ccc23)c1O	COc1cccc(CNCCCNc2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCc4ccccc4)ccc23)c1[O-]	mol16914	COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccccc4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4ccccc4)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccccc4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccccc4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O	mol16915	COc1cccc(CNCCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(C4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1O	COc1cccc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1[O-]	mol16916	COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c(Cl)c1,Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c(Cl)c1,Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c(Cl)c1	Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c(Cl)c1	mol16917	Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c(Cl)c1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC(C)C)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(CC(C)C)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC(C)C)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(CC(C)C)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(CC(C)C)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(CC(C)C)ccc23)c1[O-]	COc1cccc(CNCCCNc2cc[nH+]c3cc(CC(C)C)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC(C)C)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC(C)C)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O	mol16918	COc1cccc(CNCCCNc2ccnc3cc(CC(C)C)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCC(C)C)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(CCC(C)C)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(CCC(C)C)ccc23)c1[O-],COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(CCC(C)C)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCC(C)C)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(CCC(C)C)ccc23)c1O	COc1cccc(CNCCCNc2cc[nH+]c3cc(CCC(C)C)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCC(C)C)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(CCC(C)C)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCC(C)C)ccc23)c1[O-]	mol16919	COc1cccc(CNCCCNc2ccnc3cc(CCC(C)C)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	N#Cc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,N#Cc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1,N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1	N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16920	N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-]	COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O	mol16921	COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1,Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c(Cl)c1,Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1	Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1	mol16922	Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c(Cl)c1
9.47	Baltruschat ChEMBL	1	0	CCC(CC)c1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1,CCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1,CCC(CC)c1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1	CCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1	mol16923	CCC(CC)c1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	CC(C)CCc1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1,CC(C)CCc1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1,CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1	CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1	mol16924	CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccc(C#N)cc3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccc(C#N)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12	mol16925	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3cc(C)cc(C)c3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12	mol16926	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12
9.47	Baltruschat ChEMBL	1	0	N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,N#Cc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,N#Cc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1	N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16927	N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1cccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1,FC(F)(F)c1cccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1,FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1	FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	mol16928	FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1
9.47	Baltruschat ChEMBL	1	0	c1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,c1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,c1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1	c1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16929	c1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3cccc(C(F)(F)F)c3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12	mol16930	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12
9.47	Baltruschat ChEMBL	1	0	CCC(CC)c1ccc2c([NH2+]CCCNCc3cc(F)ccc3OC)ccnc2c1,CCC(CC)c1ccc2c(NCCC[NH2+]Cc3cc(F)ccc3OC)ccnc2c1,CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)cc[nH+]c2c1	CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1	mol16931	CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	c1cc(NCCC[NH2+]Cc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2n1,c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2[nH+]1,c1cc([NH2+]CCCNCc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2n1	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2n1	mol16932	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2n1
9.47	Baltruschat ChEMBL	1	0	Cc1cc(C)cc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1,Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)c1,Cc1cc(C)cc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)c1	Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1	mol16933	Cc1cc(C)cc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)c1
9.47	Baltruschat ChEMBL	1	0	c1ccc(CCc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,c1ccc(CCc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1,c1ccc(CCc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1	c1ccc(CCc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16934	c1ccc(CCc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	COc1cccc(C[NH2+]CCC[NH2+]c2ccnc3cc(CC4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC4CCCCC4)ccc23)c1O,COc1cccc(CNCCCNc2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1O,COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1[O-]	COc1cccc(CNCCCNc2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1[O-],COc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O,COc1cccc(CNCCC[NH2+]c2ccnc3cc(CC4CCCCC4)ccc23)c1[O-],COc1cccc(C[NH2+]CCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1[O-]	mol16935	COc1cccc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1O
9.47	Baltruschat ChEMBL	1	0	c1coc(CNCCC[NH2+]c2ccnc3cc(CC4CCCCC4)ccc23)c1,c1coc(CNCCCNc2cc[nH+]c3cc(CC4CCCCC4)ccc23)c1,c1coc(C[NH2+]CCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1	c1coc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1	mol16936	c1coc(CNCCCNc2ccnc3cc(CC4CCCCC4)ccc23)c1
9.47	Baltruschat ChEMBL	1	0	FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1,FC(F)(F)c1cccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1,FC(F)(F)c1cccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1	FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1	mol16937	FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)cc1,Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)cc1,Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)cc1	Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1	mol16938	Fc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	CC(C)Cc1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1,CC(C)Cc1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1,CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1	CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1	mol16939	CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccc(F)cc3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccc(F)cc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12	mol16940	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12
9.47	Baltruschat ChEMBL	1	0	CCC(CC)c1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1,CCC(CC)c1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1,CCC(CC)c1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1	CCC(CC)c1ccc2c(NCCCNCc3ccco3)ccnc2c1	mol16941	CCC(CC)c1ccc2c(NCCCNCc3ccco3)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CC(C)C)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CC(C)C)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CC(C)C)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC(C)C)ccc12	mol16942	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC(C)C)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(C3CCCCC3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(C3CCCCC3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(C3CCCCC3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(C3CCCCC3)ccc12	mol16943	COc1ccc(F)cc1CNCCCNc1ccnc2cc(C3CCCCC3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CCC(C)C)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CCC(C)C)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CCC(C)C)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12	mol16944	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCC(C)C)ccc12
9.47	Baltruschat ChEMBL	1	0	c1coc(CNCCC[NH2+]c2ccnc3cc(C4CCCCC4)ccc23)c1,c1coc(CNCCCNc2cc[nH+]c3cc(C4CCCCC4)ccc23)c1,c1coc(C[NH2+]CCCNc2ccnc3cc(C4CCCCC4)ccc23)c1	c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1	mol16945	c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1
9.47	Baltruschat ChEMBL	1	0	Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,Fc1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,Fc1ccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16946	Fc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
9.47	Baltruschat ChEMBL	1	0	c1cc([NH2+]CCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1,c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2[nH+]1,c1cc(NCCC[NH2+]Cc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1	mol16947	c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(C3CCCCC3)cc2n1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CCc3ccccc3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CCc3ccccc3)ccc12,COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CCc3ccccc3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12	mol16948	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(CC3CCCCC3)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(CC3CCCCC3)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(CC3CCCCC3)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12	mol16949	COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12
9.47	Baltruschat ChEMBL	1	0	CC(C)CCc1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1,CC(C)CCc1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1,CC(C)CCc1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1	CC(C)CCc1ccc2c(NCCCNCc3ccco3)ccnc2c1	mol16950	CC(C)CCc1ccc2c(NCCCNCc3ccco3)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccc(F)cc3Cl)ccc12,COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccc(F)cc3Cl)ccc12,COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccc(F)cc3Cl)ccc12	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3Cl)ccc12	mol16951	COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3Cl)ccc12
9.47	Baltruschat ChEMBL	1	0	CC(C)Cc1ccc2c(NCCC[NH2+]Cc3ccco3)ccnc2c1,CC(C)Cc1ccc2c([NH2+]CCCNCc3ccco3)ccnc2c1,CC(C)Cc1ccc2c(NCCCNCc3ccco3)cc[nH+]c2c1	CC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1	mol16952	CC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1
9.47	Baltruschat ChEMBL	1	0	c1ccc(Cc2ccc3c(NCCC[NH2+]Cc4ccc5c(c4)OCO5)ccnc3c2)cc1,c1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)cc[nH+]c3c2)cc1,c1ccc(Cc2ccc3c([NH2+]CCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	c1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1	mol16953	c1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
7.92	Baltruschat ChEMBL	0	-1	O=CN(O)c1ccccc1	O=CN([O-])c1ccccc1	mol16954	O=CN(O)c1ccccc1
7.3	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)C[NH+](C1CCOCC1)CC2	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2	mol16955	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
6.9	Baltruschat ChEMBL	1	0	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)C[NH+](C1CCOCC1)CC2	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2	mol16956	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
5.8	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)C[NH+]([C@H]1CCOC1)CC2	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCOC1)CC2	mol16957	CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
5.9	Baltruschat ChEMBL	1	0	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)C[NH+]([C@H]1CCOC1)CC2	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCOC1)CC2	mol16958	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2
8.94	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(C)=O	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O	mol16959	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O
8.8	Baltruschat ChEMBL	1	0	CCCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(C)=O	CCCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O	mol16960	CCCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O
8.69	Baltruschat ChEMBL	1	0	CCCCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(C)=O	CCCCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O	mol16961	CCCCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O
8.85	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(=O)c1ccccc1	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)c1ccccc1	mol16962	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)c1ccccc1
8.9	Baltruschat ChEMBL	1	0	CCOC(=O)[C@@H]([NH3+])CCC(=O)NCCSC(=O)C(C)(C)C	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C	mol16963	CCOC(=O)[C@@H](N)CCC(=O)NCCSC(=O)C(C)(C)C
8.4	Baltruschat ChEMBL	1	0	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)c1	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1	mol16964	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1
9.4	Baltruschat ChEMBL	1	0	CC[C@H](C)[NH2+]c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1,CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1,CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)[nH+]1	CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1	mol16965	CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)cc(S(C)(=O)=O)n1
9.6	Baltruschat ChEMBL	1	0	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)c1	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)c1	mol16966	CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)c1
8.2	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)C[NH2+]1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)CN1	mol16967	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)CN1
8.6	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CC[C@@H](OCC2CCCCC2)C[NH2+]1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CC[C@@H](OCC2CCCCC2)CN1	mol16968	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CC[C@@H](OCC2CCCCC2)CN1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)C[NH2+]1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)CN1	mol16969	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)CN1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)[NH2+]1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1	mol16970	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC2CCCCC2)[C@H](C)N1
6.9	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)[NH2+]1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)N1	mol16971	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)N1
5.6	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1[O-]	mol16980	O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
5.6	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	N[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol16981	NC1OCC(O)C(O)C1O
5.6	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	N[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol16982	NC1OC(CO)C(O)C(O)C1O
8.1	Baltruschat ChEMBL	1	0	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH+]n4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H]([NH+](C)C)C1,C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N1CC[C@@H](N(C)C)C1,C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N1CC[C@@H](N(C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+]1CC[C@@H](N(C)C)C1	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1	mol16983	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1
9.0	Baltruschat ChEMBL	1	0	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N(C)CCN(C)C,C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+](C)CCN(C)C,C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N(C)CCN(C)C,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH+]n4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C	mol16984	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
7.2	Baltruschat ChEMBL	1	0	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N1CC(N(C)C)C1,C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH+]n4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC([NH+](C)C)C1,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+]1CC(N(C)C)C1,C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N1CC(N(C)C)C1	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1	mol16985	C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1
9.5	Baltruschat ChEMBL	1	0	[NH3+]c1cc(/C=C/c2c[nH]c3ccccc23)nc2ccccc12,Nc1cc(/C=C/c2c[nH]c3ccccc23)[nH+]c2ccccc12	Nc1cc(/C=C/c2c[nH]c3ccccc23)nc2ccccc12	mol16986	Nc1cc(/C=C/c2c[nH]c3ccccc23)nc2ccccc12
5.7	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	mol16987	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]
6.8	Baltruschat ChEMBL	0	-1	N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]c1=O	mol16988	N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
7.8	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[O-],O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O	mol16989	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O
8.0	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	mol16990	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I
8.0	Baltruschat ChEMBL	0	-1	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	mol16991	O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br
3.2	Baltruschat ChEMBL	1	0	[NH3+]c1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12,Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)[NH2+]c4ncns4)cc3F)cc12,Nc1[nH+]oc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12,Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4[nH+]cns4)cc3F)cc12,Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4nc[nH+]s4)cc3F)cc12	Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12	mol16992	Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
5.86	Baltruschat ChEMBL	1	0	CN1C[C@@H](C(=O)Nc2ccccc2)C(=[OH+])C1=O,CN1C[C@@H](C(=[OH+])Nc2ccccc2)C(=O)C1=O,CN1C[C@@H](C(=O)Nc2ccccc2)C(=O)C1=[OH+]	CN1C[C@@H](C(=O)Nc2ccccc2)C(=O)C1=O	mol16998	CN1CC(C(=O)Nc2ccccc2)C(=O)C1=O
5.84	Baltruschat ChEMBL	1	0	COc1ccc(NC(=[OH+])[C@@H]2CN(C)C(=O)C2=O)cc1,COc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=[OH+])cc1,COc1ccc(NC(=O)[C@@H]2CN(C)C(=[OH+])C2=O)cc1	COc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1	mol16999	COc1ccc(NC(=O)C2CN(C)C(=O)C2=O)cc1
5.51	Baltruschat ChEMBL	1	0	CN1C[C@@H](C(=[OH+])Nc2ccc(Cl)cc2)C(=O)C1=O,CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)C(=O)C1=[OH+],CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)C(=[OH+])C1=O	CN1C[C@@H](C(=O)Nc2ccc(Cl)cc2)C(=O)C1=O	mol17000	CN1CC(C(=O)Nc2ccc(Cl)cc2)C(=O)C1=O
5.55	Baltruschat ChEMBL	1	0	CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=O)C1=[OH+],CN1C[C@@H](C(=[OH+])Nc2ccc(F)cc2)C(=O)C1=O,CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=[OH+])C1=O	CN1C[C@@H](C(=O)Nc2ccc(F)cc2)C(=O)C1=O	mol17001	CN1CC(C(=O)Nc2ccc(F)cc2)C(=O)C1=O
5.79	Baltruschat ChEMBL	1	0	Cc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=[OH+])cc1,Cc1ccc(NC(=O)[C@@H]2CN(C)C(=[OH+])C2=O)cc1,Cc1ccc(NC(=[OH+])[C@@H]2CN(C)C(=O)C2=O)cc1	Cc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1	mol17002	Cc1ccc(NC(=O)C2CN(C)C(=O)C2=O)cc1
6.49	Baltruschat ChEMBL	0	-1	CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=O	CCOC(=O)c1ccccc1NC(=O)[C-]1CN(C)C(=O)C1=O,CCOC(=O)c1ccccc1[N-]C(=O)[C@@H]1CN(C)C(=O)C1=O	mol17003	CCOC(=O)c1ccccc1NC(=O)C1CN(C)C(=O)C1=O
6.08	Baltruschat ChEMBL	1	0	COc1ccccc1NC(=O)[C@@H]1CN(C)C(=[OH+])C1=O,COc1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=[OH+],COc1ccccc1NC(=[OH+])[C@@H]1CN(C)C(=O)C1=O	COc1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=O	mol17004	COc1ccccc1NC(=O)C1CN(C)C(=O)C1=O
5.58	Baltruschat ChEMBL	0	-1	O=C(Nc1ccccc1)[C@@H]1CN(c2ccccc2)C(=O)C1=O	O=C([N-]c1ccccc1)[C@@H]1CN(c2ccccc2)C(=O)C1=O,O=C(Nc1ccccc1)[C-]1CN(c2ccccc2)C(=O)C1=O	mol17005	O=C(Nc1ccccc1)C1CN(c2ccccc2)C(=O)C1=O
6.19	Baltruschat ChEMBL	0	-1	COc1ccccc1NC(=O)[C@@H]1CN(c2ccccc2)C(=O)C1=O	COc1ccccc1NC(=O)[C-]1CN(c2ccccc2)C(=O)C1=O,COc1ccccc1[N-]C(=O)[C@@H]1CN(c2ccccc2)C(=O)C1=O	mol17006	COc1ccccc1NC(=O)C1CN(c2ccccc2)C(=O)C1=O
5.87	Baltruschat ChEMBL	0	-1	O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CN(c2ccccc2)C(=O)C1=O	O=C([N-]c1ccccc1C(F)(F)F)[C@@H]1CN(c2ccccc2)C(=O)C1=O,O=C(Nc1ccccc1C(F)(F)F)[C-]1CN(c2ccccc2)C(=O)C1=O	mol17007	O=C(Nc1ccccc1C(F)(F)F)C1CN(c2ccccc2)C(=O)C1=O
7.26	Baltruschat ChEMBL	1	0	CC1=C[NH+](c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1,CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)[NH2+]1,CC1=CN(c2ccc(S([NH3+])(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1,CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=C[NH+](C)C=C2)N1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1	mol17008	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)N1
7.11	Baltruschat ChEMBL	1	0	CC1=C[NH+](c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1,CC1=CN(c2ccc(S([NH3+])(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1,CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=C[NH+](C)C=C2)N1,CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)[NH2+]1,CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H]([NH+]2C=CN(C)C=C2)N1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1	mol17009	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)N1
7.09	Baltruschat ChEMBL	0	-1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)O1	CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)O1	mol17010	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)O1
7.01	Baltruschat ChEMBL	0	-1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)O1	CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)O1	mol17011	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)O1
7.39	Baltruschat ChEMBL	0	-1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)S1	CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@@H](C2C=CN(C)C=C2)S1	mol17012	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)S1
7.2	Baltruschat ChEMBL	0	-1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)S1	CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)S1	mol17013	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)S1
7.58	Baltruschat ChEMBL	1	0	CN1C=CC([C@H]2NC(C(F)(F)F)=CN2c2ccc(S([NH3+])(=O)=O)cc2)C=C1,CN1C=CC([C@H]2NC(C(F)(F)F)=C[NH+]2c2ccc(S(N)(=O)=O)cc2)C=C1,C[NH+]1C=CC([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=CC([C@H]2[NH2+]C(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	mol17014	CN1C=CC(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.34	Baltruschat ChEMBL	1	0	CN1C=CN([C@H]2NC(C(F)(F)F)=C[NH+]2c2ccc(S(N)(=O)=O)cc2)C=C1,C[NH+]1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=C[NH+]([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=CN([C@H]2[NH2+]C(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S([NH3+])(=O)=O)cc2)C=C1	CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	mol17015	CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.33	Baltruschat ChEMBL	0	-1	CN1C=CC([C@@H]2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@@H]2OC(C(F)(F)F)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17016	CN1C=CC(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.18	Baltruschat ChEMBL	0	-1	CN1C=CN([C@@H]2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CN([C@@H]2OC(C(F)(F)F)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17017	CN1C=CN(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.62	Baltruschat ChEMBL	0	-1	CN1C=CC([C@H]2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@H]2SC(C(F)(F)F)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17018	CN1C=CC(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.5	Baltruschat ChEMBL	0	-1	CN1C=CN([C@@H]2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CN([C@@H]2SC(C(F)(F)F)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17019	CN1C=CN(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.89	Baltruschat ChEMBL	0	-1	CN1C=CC([C@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17020	CN1C=CC(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.68	Baltruschat ChEMBL	0	-1	CN1C=CN([C@@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CN([C@@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17021	CN1C=CN(C2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.63	Baltruschat ChEMBL	0	-1	CN1C=CC([C@@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17022	CN1C=CC(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.55	Baltruschat ChEMBL	0	-1	CN1C=CN([C@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CN([C@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17023	CN1C=CN(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
8.0	Baltruschat ChEMBL	0	-1	CN1C=CC([C@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CC([C@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17024	CN1C=CC(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.76	Baltruschat ChEMBL	0	-1	CN1C=CN([C@@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	CN1C=CN([C@@H]2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S([NH-])(=O)=O)cc2)C=C1	mol17025	CN1C=CN(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
7.5	Baltruschat ChEMBL	1	0	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1	mol17026	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
6.6	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
6.71	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
3.13	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
9.92	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	Cc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
3.08	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
9.82	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,Cc1c(O)c(=O)ccn1CCCn1ccnc1	Cc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17027	Cc1c(O)c(=O)ccn1CCCn1ccnc1
7.37	Baltruschat ChEMBL	1	0	C[C@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	C[C@H](O)c1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,C[C@H](O)c1c(O)c(=O)ccn1CCN1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
7.35	Baltruschat ChEMBL	1	0	C[C@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	C[C@H](O)c1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,C[C@H](O)c1c(O)c(=O)ccn1CCN1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
2.17	Baltruschat ChEMBL	2	1	C[C@H](O)c1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1,C[C@H]([OH2+])c1c(O)c(=[OH+])ccn1CCN1CCCCC1,C[C@H]([OH2+])c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	C[C@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
8.7	Baltruschat ChEMBL	0	-1	C[C@H](O)c1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,C[C@H](O)c1c(O)c(=O)ccn1CCN1CCCCC1	C[C@H](O)c1c([O-])c(=O)ccn1CCN1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
2.14	Baltruschat ChEMBL	2	1	C[C@H](O)c1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1,C[C@H]([OH2+])c1c(O)c(=[OH+])ccn1CCN1CCCCC1,C[C@H]([OH2+])c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	C[C@H](O)c1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
8.73	Baltruschat ChEMBL	0	-1	C[C@H](O)c1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,C[C@H](O)c1c(O)c(=O)ccn1CCN1CCCCC1	C[C@H](O)c1c([O-])c(=O)ccn1CCN1CCCCC1	mol17028	CC(O)c1c(O)c(=O)ccn1CCN1CCCCC1
7.35	Baltruschat ChEMBL	1	0	O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1O	O=c1ccn(CCN2CCCCC2)c(CO)c1O,O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1[O-]	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
7.43	Baltruschat ChEMBL	1	0	O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1O	O=c1ccn(CCN2CCCCC2)c(CO)c1O,O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1[O-]	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
2.25	Baltruschat ChEMBL	2	1	OCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1,O=c1ccn(CC[NH+]2CCCCC2)c(C[OH2+])c1O,Oc1c(C[OH2+])n(CCN2CCCCC2)ccc1=[OH+]	O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1O	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
9.28	Baltruschat ChEMBL	0	-1	O=c1ccn(CCN2CCCCC2)c(CO)c1O,O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1[O-]	O=c1ccn(CCN2CCCCC2)c(CO)c1[O-]	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
2.2	Baltruschat ChEMBL	2	1	OCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1,O=c1ccn(CC[NH+]2CCCCC2)c(C[OH2+])c1O,Oc1c(C[OH2+])n(CCN2CCCCC2)ccc1=[OH+]	O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1O	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
9.24	Baltruschat ChEMBL	0	-1	O=c1ccn(CCN2CCCCC2)c(CO)c1O,O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1[O-]	O=c1ccn(CCN2CCCCC2)c(CO)c1[O-]	mol17029	O=c1ccn(CCN2CCCCC2)c(CO)c1O
7.58	Baltruschat ChEMBL	2	1	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
7.6	Baltruschat ChEMBL	1	0	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1O	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
1.16	Baltruschat ChEMBL	3	2	Oc1cn(CC[NH+]2CCCCC2)c(C[NH+]2CCCCC2)cc1=[OH+]	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
8.83	Baltruschat ChEMBL	0	-1	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
2.04	Baltruschat ChEMBL	3	2	Oc1cn(CC[NH+]2CCCCC2)c(C[NH+]2CCCCC2)cc1=[OH+]	O=c1cc(C[NH+]2CCCCC2)n(CC[NH+]2CCCCC2)cc1O	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
8.95	Baltruschat ChEMBL	0	-1	O=c1cc(CN2CCCCC2)n(CC[NH+]2CCCCC2)cc1[O-],O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O,O=c1cc(C[NH+]2CCCCC2)n(CCN2CCCCC2)cc1[O-]	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1[O-]	mol17030	O=c1cc(CN2CCCCC2)n(CCN2CCCCC2)cc1O
6.74	Baltruschat ChEMBL	1	0	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
6.72	Baltruschat ChEMBL	1	0	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
2.15	Baltruschat ChEMBL	2	1	Cn1cc(O)c(=[OH+])cc1C[NH+]1CCCCC1	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
8.85	Baltruschat ChEMBL	0	-1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	Cn1cc([O-])c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
2.16	Baltruschat ChEMBL	2	1	Cn1cc(O)c(=[OH+])cc1C[NH+]1CCCCC1	Cn1cc(O)c(=O)cc1C[NH+]1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
8.86	Baltruschat ChEMBL	0	-1	Cn1cc([O-])c(=O)cc1C[NH+]1CCCCC1,Cn1cc(O)c(=O)cc1CN1CCCCC1	Cn1cc([O-])c(=O)cc1CN1CCCCC1	mol17031	Cn1cc(O)c(=O)cc1CN1CCCCC1
5.1	Baltruschat ChEMBL	1	0	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCOCC1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCOCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
4.99	Baltruschat ChEMBL	1	0	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCOCC1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCOCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
1.98	Baltruschat ChEMBL	2	1	Cn1c(C[OH2+])cc(=[OH+])c(O)c1CN1CCOCC1,Cn1c(C[OH2+])cc(=O)c(O)c1C[NH+]1CCOCC1,Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCOCC1	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
9.77	Baltruschat ChEMBL	0	-1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCOCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1	Cn1c(CO)cc(=O)c([O-])c1CN1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
2.14	Baltruschat ChEMBL	2	1	Cn1c(C[OH2+])cc(=[OH+])c(O)c1CN1CCOCC1,Cn1c(C[OH2+])cc(=O)c(O)c1C[NH+]1CCOCC1,Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCOCC1	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
9.75	Baltruschat ChEMBL	0	-1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCOCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1	Cn1c(CO)cc(=O)c([O-])c1CN1CCOCC1	mol17032	Cn1c(CO)cc(=O)c(O)c1CN1CCOCC1
6.74	Baltruschat ChEMBL	1	0	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCCCC1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCCCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
6.67	Baltruschat ChEMBL	1	0	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCCCC1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCCCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
2.14	Baltruschat ChEMBL	2	1	Cn1c(C[OH2+])cc(=O)c(O)c1C[NH+]1CCCCC1,Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCCCC1,Cn1c(C[OH2+])cc(=[OH+])c(O)c1CN1CCCCC1	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
10.51	Baltruschat ChEMBL	0	-1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCCCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1	Cn1c(CO)cc(=O)c([O-])c1CN1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
2.41	Baltruschat ChEMBL	2	1	Cn1c(C[OH2+])cc(=O)c(O)c1C[NH+]1CCCCC1,Cn1c(CO)cc(=[OH+])c(O)c1C[NH+]1CCCCC1,Cn1c(C[OH2+])cc(=[OH+])c(O)c1CN1CCCCC1	Cn1c(CO)cc(=O)c(O)c1C[NH+]1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
10.38	Baltruschat ChEMBL	0	-1	Cn1c(CO)cc(=O)c([O-])c1C[NH+]1CCCCC1,Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1	Cn1c(CO)cc(=O)c([O-])c1CN1CCCCC1	mol17033	Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1
4.89	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
4.82	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
2.38	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
10.07	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
2.43	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
9.72	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCOCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCOCC2)n1C	mol17034	Cc1cc(=O)c(O)c(CN2CCOCC2)n1C
7.07	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
6.98	Baltruschat ChEMBL	1	0	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
2.5	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
10.81	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
2.73	Baltruschat ChEMBL	2	1	Cc1cc(=[OH+])c(O)c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c(O)c(C[NH+]2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
10.28	Baltruschat ChEMBL	0	-1	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C,Cc1cc(=O)c([O-])c(C[NH+]2CCCCC2)n1C	Cc1cc(=O)c([O-])c(CN2CCCCC2)n1C	mol17035	Cc1cc(=O)c(O)c(CN2CCCCC2)n1C
4.89	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCOCC1,Cc1c(O)c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
4.91	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCOCC1,Cc1c(O)c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
2.67	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
9.71	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCOCC1,Cc1c(O)c(=O)ccn1CCN1CCOCC1	Cc1c([O-])c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
2.64	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCOCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
9.68	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCOCC1,Cc1c(O)c(=O)ccn1CCN1CCOCC1	Cc1c([O-])c(=O)ccn1CCN1CCOCC1	mol17036	Cc1c(O)c(=O)ccn1CCN1CCOCC1
7.34	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
7.38	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
2.73	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
9.67	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	CCc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
2.74	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	CCc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
9.7	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN1CCCCC1,CCc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1	CCc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17037	CCc1c(O)c(=O)ccn1CCN1CCCCC1
7.42	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
7.47	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
2.77	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
9.63	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	Cc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
2.88	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1	Cc1c(O)c(=O)ccn1CC[NH+]1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
9.71	Baltruschat ChEMBL	0	-1	Cc1c([O-])c(=O)ccn1CC[NH+]1CCCCC1,Cc1c(O)c(=O)ccn1CCN1CCCCC1	Cc1c([O-])c(=O)ccn1CCN1CCCCC1	mol17038	Cc1c(O)c(=O)ccn1CCN1CCCCC1
7.53	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
7.5	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
2.63	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCn1ccc(=[OH+])c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
9.65	Baltruschat ChEMBL	0	-1	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	CCN(CC)CCn1ccc(=O)c([O-])c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
2.66	Baltruschat ChEMBL	2	1	CC[NH+](CC)CCn1ccc(=[OH+])c(O)c1C	CC[NH+](CC)CCn1ccc(=O)c(O)c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
9.6	Baltruschat ChEMBL	0	-1	CC[NH+](CC)CCn1ccc(=O)c([O-])c1C,CCN(CC)CCn1ccc(=O)c(O)c1C	CCN(CC)CCn1ccc(=O)c([O-])c1C	mol17039	CCN(CC)CCn1ccc(=O)c(O)c1C
6.88	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+](C)C	CCc1c(O)c(=O)ccn1CCN(C)C,CCc1c([O-])c(=O)ccn1CC[NH+](C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
7.16	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CC[NH+](C)C	CCc1c(O)c(=O)ccn1CCN(C)C,CCc1c([O-])c(=O)ccn1CC[NH+](C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
2.62	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+](C)C	CCc1c(O)c(=O)ccn1CC[NH+](C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
9.66	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN(C)C,CCc1c([O-])c(=O)ccn1CC[NH+](C)C	CCc1c([O-])c(=O)ccn1CCN(C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
2.68	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CC[NH+](C)C	CCc1c(O)c(=O)ccn1CC[NH+](C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
9.58	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CCN(C)C,CCc1c([O-])c(=O)ccn1CC[NH+](C)C	CCc1c([O-])c(=O)ccn1CCN(C)C	mol17040	CCc1c(O)c(=O)ccn1CCN(C)C
7.05	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+](C)C	Cc1c(O)c(=O)ccn1CCN(C)C,Cc1c([O-])c(=O)ccn1CC[NH+](C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
7.02	Baltruschat ChEMBL	1	0	Cc1c(O)c(=O)ccn1CC[NH+](C)C	Cc1c(O)c(=O)ccn1CCN(C)C,Cc1c([O-])c(=O)ccn1CC[NH+](C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
2.74	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+](C)C	Cc1c(O)c(=O)ccn1CC[NH+](C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
9.75	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1CCN(C)C,Cc1c([O-])c(=O)ccn1CC[NH+](C)C	Cc1c([O-])c(=O)ccn1CCN(C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
2.86	Baltruschat ChEMBL	2	1	Cc1c(O)c(=[OH+])ccn1CC[NH+](C)C	Cc1c(O)c(=O)ccn1CC[NH+](C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
9.58	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1CCN(C)C,Cc1c([O-])c(=O)ccn1CC[NH+](C)C	Cc1c([O-])c(=O)ccn1CCN(C)C	mol17041	Cc1c(O)c(=O)ccn1CCN(C)C
6.55	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	CCc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,CCc1c(O)c(=O)ccn1CCCn1ccnc1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
6.47	Baltruschat ChEMBL	1	0	CCc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	CCc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,CCc1c(O)c(=O)ccn1CCCn1ccnc1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
3.09	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	CCc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
9.71	Baltruschat ChEMBL	0	-1	CCc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,CCc1c(O)c(=O)ccn1CCCn1ccnc1	CCc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
3.15	Baltruschat ChEMBL	2	1	CCc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1	CCc1c(O)c(=O)ccn1CCCn1cc[nH+]c1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
9.66	Baltruschat ChEMBL	0	-1	CCc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1,CCc1c(O)c(=O)ccn1CCCn1ccnc1	CCc1c([O-])c(=O)ccn1CCCn1ccnc1	mol17042	CCc1c(O)c(=O)ccn1CCCn1ccnc1
6.3	Baltruschat ChEMBL	1	0	CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1	CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1	mol17043	CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
7.2	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3ccc(Cl)cc3F)[nH+]cnc2cc1OCCCN1CCOCC1,COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC[NH+]1CCOCC1,COc1cc2c(Nc3ccc(Cl)cc3F)nc[nH+]c2cc1OCCCN1CCOCC1,COc1cc2c([NH2+]c3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1	COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1	mol17047	COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
4.83	Baltruschat ChEMBL	1	0	""	O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CC1	mol17048	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C1CC1
2.43	Baltruschat ChEMBL	1	0	[NH+]#CCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	N#CCC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	mol17049	N#CCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
2.86	Baltruschat ChEMBL	1	0	""	O=C(CCl)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	mol17051	O=C(CCl)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
3.12	Baltruschat ChEMBL	1	0	""	O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccco1	mol17052	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccco1
3.77	Baltruschat ChEMBL	1	0	""	O=CN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17053	O=CNC(CO)C(O)c1ccc([N+](=O)[O-])cc1
4.82	Baltruschat ChEMBL	1	0	""	CCCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17054	CCCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
1.29	Baltruschat ChEMBL	1	0	""	O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	mol17055	O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
0.0	Baltruschat ChEMBL	1	0	""	O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	mol17055	O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
2.66	Baltruschat ChEMBL	1	0	""	O=C(CF)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17056	O=C(CF)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
4.88	Baltruschat ChEMBL	1	0	""	CCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17057	CCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
0.65	Baltruschat ChEMBL	1	0	""	O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl	mol17058	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
4.79	Baltruschat ChEMBL	1	0	""	O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C1CCC1	mol17059	O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C1CCC1
3.83	Baltruschat ChEMBL	1	0	""	O=C(CO)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17060	O=C(CO)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
4.76	Baltruschat ChEMBL	1	0	""	CC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	mol17061	CC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
3.03	Baltruschat ChEMBL	1	0	""	""	mol17062	[N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
1.4	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)N[P@](=O)(O)CCl)cc1	O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)[N-][P@](=O)(O)CCl)cc1,O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)N[P@](=O)([O-])CCl)cc1	mol17063	O=[N+]([O-])c1ccc(C(O)C(CO)NP(=O)(O)CCl)cc1
0.4	Baltruschat ChEMBL	1	0	c1ccc(-c2c[nH+]n[nH]2)cc1,c1ccc(-c2cn[nH+][nH]2)cc1	c1ccc(-c2cnn[nH]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
8.62	Baltruschat ChEMBL	0	-1	c1ccc(-c2cnn[nH]2)cc1	c1ccc(-c2cnn[n-]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
6.25	AttenGpKa training set	0	-1	c1ccc(-c2cnn[nH]2)cc1	c1ccc(-c2cnn[n-]2)cc1	mol17064	c1ccc(-c2cnn[nH]2)cc1
10.5	Baltruschat ChEMBL	0	-1	Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O	Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[n-]c1=O	mol17065	Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
8.9	Baltruschat ChEMBL	0	-1	Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1	Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34[N-]C(=O)NC4=O)cc2)c2ccccc2n1,Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1,Cc1cc(COc2ccc([N-]C(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1	mol17066	Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
7.2	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C3([NH+]4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C3(N4CC[NH+](C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1	mol17067	Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
9.0	Baltruschat ChEMBL	0	-1	Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1	Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1	mol17068	Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
7.6	Baltruschat ChEMBL	0	-1	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol17069	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
2.2	Baltruschat ChEMBL	2	1	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol17069	CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
5.9	Baltruschat ChEMBL	2	1	CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)ccc2[O-])c1,CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1,CC#Cc1cncc(-c2cc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)ccc2O)c1,CC#Cc1c[nH+]cc(-c2cc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)ccc2O)c1	CC#Cc1cncc(-c2cc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)ccc2[O-])c1,CC#Cc1cncc(-c2cc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)ccc2O)c1,CC#Cc1cncc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1,CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2[O-])c1,CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,CC#Cc1c[nH+]cc(-c2cc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)ccc2[O-])c1	mol17081	CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1
5.8	Baltruschat ChEMBL	2	1	CC#Cc1c[nH+]cc(-c2cccc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)c2)c1,CC#Cc1cncc(-c2cccc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1,CC#Cc1c[nH+]cc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1	CC#Cc1c[nH+]cc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=N3)c2)c1,CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)c2)c1,CC#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1	mol17082	CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1
5.7	Baltruschat ChEMBL	2	1	COc1cccc(-c2cccc([C@]3(C4CCN(C(C)=O)CC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@@]3(C4CCN(C(C)=O)CC4)N=C(N)C(C)=[NH+]3)c2)c1,COc1cccc(-c2cccc([C@]3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=[NH+]3)c2)c1	mol17083	COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1
6.0	Baltruschat ChEMBL	2	1	COc1cccc(-c2cccc([C@@]3(C4CCOCC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@]3(C4CCOCC4)N=C(N)C(C)=[NH+]3)c2)c1,COc1cccc(-c2cccc([C@@]3(C4CCOCC4)N=C(C)C(N)=[NH+]3)c2)c1	mol17084	COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1
6.2	Baltruschat ChEMBL	2	1	CC1=[NH+][C@@](c2cccc(-c3ccc[nH+]c3)c2)(C2CCCCC2)N=C1N,CC1=N[C@@](c2cccc(-c3ccc[nH+]c3)c2)(C2CCCCC2)[NH+]=C1N,CC1=[NH+][C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)[NH+]=C1N	CC1=[NH+][C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N,CC1=N[C@@](c2cccc(-c3cccnc3)c2)(C2CCCCC2)[NH+]=C1N,CC1=N[C@@](c2cccc(-c3ccc[nH+]c3)c2)(C2CCCCC2)N=C1N	mol17085	CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N
6.0	Baltruschat ChEMBL	1	0	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)[NH+]=C1N,CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cnc[nH+]c3)c2)N=C1N,CC1=[NH+][C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N	mol17086	CC1=N[C@@](Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
5.2	Baltruschat ChEMBL	1	0	COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C	COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C	mol17087	COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
5.3	Baltruschat ChEMBL	1	0	COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C	COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C	mol17088	COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C
5.7	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)N=C(N)C(C)=[NH+]2)cc1,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=[NH+]2)cc1,COc1ccc([C@]2(c3cccc(-c4ccc[nH+]c4)c3)N=C(C)C(N)=N2)cc1	COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1	mol17089	COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1
5.2	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1,COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1,COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1	mol17090	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1
4.9	Baltruschat ChEMBL	2	1	CC1=[NH+][C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N,CC1=[NH+][C@](c2ccc(F)cc2)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N,CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3ccc[nH+]c3)c2)[NH+]=C1N	CC1=[NH+][C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N,CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N,CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N	mol17091	CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N
5.3	Baltruschat ChEMBL	1	0	COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=[NH+]2)cc1,COc1ccc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)C(C(C)C)=N2)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C(C)C)C(N)=[NH+]2)cc1	COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1	mol17092	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1
5.2	Baltruschat ChEMBL	1	0	CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cnc[nH+]c3)c2)N=C1N,CC(C)C1=[NH+][C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N,CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)[NH+]=C1N	CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N	mol17093	CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N
6.7	Baltruschat ChEMBL	1	0	CC1=[NH+][C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N,CC1=N[C@@](C)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N,CC1=N[C@@](C)(c2cccc(-c3cccnc3)c2)[NH+]=C1N	CC1=N[C@@](C)(c2cccc(-c3cccnc3)c2)N=C1N	mol17094	CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
6.5	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=[NH+]3)c2)c1,COc1cccc(-c2cccc([C@]3(C)N=C(N)C(C)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@@]3(C)N=C(C)C(N)=N3)c2)c1	mol17095	COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1
5.9	Baltruschat ChEMBL	2	1	CC(C)C1=[NH+][C@](C)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N,CC(C)C1=[NH+][C@](C)(c2cccc(-c3cccnc3)c2)[NH+]=C1N,CC(C)C1=N[C@](C)(c2cccc(-c3ccc[nH+]c3)c2)[NH+]=C1N	CC(C)C1=N[C@](C)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N,CC(C)C1=[NH+][C@](C)(c2cccc(-c3cccnc3)c2)N=C1N,CC(C)C1=N[C@](C)(c2cccc(-c3cccnc3)c2)[NH+]=C1N	mol17096	CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
5.4	Baltruschat ChEMBL	2	1	C[C@]1(c2cccc(-c3cccnc3)c2)[NH+]=C(N)C(c2ccccc2)=[NH+]1,C[C@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)C(c2ccccc2)=[NH+]1,C[C@@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(c2ccccc2)C(N)=[NH+]1	C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1,C[C@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)C(c2ccccc2)=N1,C[C@]1(c2cccc(-c3cccnc3)c2)N=C(N)C(c2ccccc2)=[NH+]1	mol17097	CC1(c2cccc(-c3cccnc3)c2)N=C(N)C(c2ccccc2)=N1
5.1	Baltruschat ChEMBL	1	0	Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cn1,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cn1,Nc1cc(C(F)(F)F)c(-c2cc([NH+]3CCOCC3)nc(N3CCOCC3)n2)cn1,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH+]1,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cn1,[NH3+]c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1	Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1	mol17098	Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
2.7	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])cc[nH+]2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)cc[nH+]2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)O)ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)[nH+]o1)NO	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)no1)N[O-]	mol17099	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
2.8	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])cc[nH+]2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)cc[nH+]2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)O)ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)[nH+]o1)NO	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])ccn2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2cc(C(=O)[O-])ccn2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)[O-])cc[nH+]2)no1)N[O-]	mol17099	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
8.22	Baltruschat ChEMBL	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
8.48999977111816	QSARToolbox	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
8.175	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
10.16	AttenGpKa training set	-2	-3	COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
13.2	AttenGpKa training set	-3	-4	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)C[O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)[CH-][O-])C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@]([O-])(C(=O)[CH-]O)C[C@@H]3O[C@H]1C[C@H](N)[C@H]([O-])[C@H](C)O1	mol17107	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
5.2	Baltruschat ChEMBL	1	0	CCOC(=[OH+])OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2,CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=[OH+])N[C@]12CC[C@@H](OC)CC2	CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2	mol17108	CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)N[C@]12CC[C@@H](OC)CC2
4.82	Baltruschat ChEMBL	1	0	CC(C)CN(Cc1ccc(C#[NH+])cc1)C(=O)/C=C/[C@@H](C)Cl,CC(C)CN(Cc1ccc(C#N)cc1)C(=[OH+])/C=C/[C@@H](C)Cl	CC(C)CN(Cc1ccc(C#N)cc1)C(=O)/C=C/[C@@H](C)Cl	mol17111	CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C
10.5	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(Cc1ccco1)C1=[NH+]CCN1	Brc1cccc(Br)c1N(Cc1ccco1)C1=NCCN1	mol17112	Brc1cccc(Br)c1N(Cc1ccco1)C1=NCCN1
11.3	Baltruschat ChEMBL	0	-1	Cc1cccc(Cl)c1N(CC1CC1)C1=NCCN1	Cc1cccc(Cl)c1N(CC1CC1)C1=NCC[N-]1	mol17113	Cc1cccc(Cl)c1N(CC1CC1)C1=NCCN1
10.1	Baltruschat ChEMBL	1	0	C#CCN(C1=[NH+]CCN1)c1c(Br)cccc1Br	C#CCN(C1=NCCN1)c1c(Br)cccc1Br	mol17114	C#CCN(C1=NCCN1)c1c(Br)cccc1Br
10.97	Baltruschat ChEMBL	0	-1	CCCCN(C1=NCCN1)c1c(Br)cccc1Br	CCCCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17115	CCCCN(C1=NCCN1)c1c(Br)cccc1Br
11.2	Baltruschat ChEMBL	0	-1	Brc1cccc(Br)c1N(CC1CCCCC1)C1=NCCN1	Brc1cccc(Br)c1N(CC1CCCCC1)C1=NCC[N-]1	mol17116	Brc1cccc(Br)c1N(CC1CCCCC1)C1=NCCN1
11.9	Baltruschat ChEMBL	0	-1	N=C(N)N(CC1CC1)c1c(Br)cccc1Br	[N-]=C(N)N(CC1CC1)c1c(Br)cccc1Br	mol17117	N=C(N)N(CC1CC1)c1c(Br)cccc1Br
11.2	Baltruschat ChEMBL	0	-1	Brc1cccc(Br)c1N(C1=NCCN1)C1CCCC1	Brc1cccc(Br)c1N(C1=NCC[N-]1)C1CCCC1	mol17118	Brc1cccc(Br)c1N(C1=NCCN1)C1CCCC1
12.4	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(CC1CC1)C1=[NH+]CCCN1	Brc1cccc(Br)c1N(CC1CC1)C1=NCCCN1	mol17119	Brc1cccc(Br)c1N(CC1CC1)C1=NCCCN1
11.02	Baltruschat ChEMBL	0	-1	CC(C)CN(C1=NCCN1)c1c(Br)cccc1Br	CC(C)CN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17120	CC(C)CN(C1=NCCN1)c1c(Br)cccc1Br
10.7	Baltruschat ChEMBL	0	-1	C=CCN(C1=NCCN1)c1c(Br)cccc1Br	C=CCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17121	C=CCN(C1=NCCN1)c1c(Br)cccc1Br
11.0	Baltruschat ChEMBL	1	0	Brc1ccc(Br)c(N(CC2CC2)C2=[NH+]CCN2)c1	Brc1ccc(Br)c(N(CC2CC2)C2=NCCN2)c1	mol17122	Brc1ccc(Br)c(N(CC2CC2)C2=NCCN2)c1
11.0	Baltruschat ChEMBL	0	-1	CCCN(C1=NCCN1)c1c(Br)cccc1Br	CCCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17123	CCCN(C1=NCCN1)c1c(Br)cccc1Br
10.42	Baltruschat ChEMBL	1	0	C=CCN(C1=[NH+]CCN1)c1c(Cl)cccc1Cl	C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl	mol17124	C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl
10.9	Baltruschat ChEMBL	0	-1	C=C(C)CCN(C1=NCCN1)c1c(Br)cccc1Br	C=C(C)CCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17125	C=C(C)CCN(C1=NCCN1)c1c(Br)cccc1Br
11.3	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(C1=[NH+]CCN1)C1CCCCC1	Brc1cccc(Br)c1N(C1=NCCN1)C1CCCCC1	mol17126	Brc1cccc(Br)c1N(C1=NCCN1)C1CCCCC1
11.0	Baltruschat ChEMBL	0	-1	CCCCCN(C1=NCCN1)c1c(Br)cccc1Br	CCCCCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17127	CCCCCN(C1=NCCN1)c1c(Br)cccc1Br
10.4	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(Cc1ccccc1)C1=[NH+]CCN1	Brc1cccc(Br)c1N(Cc1ccccc1)C1=NCCN1	mol17128	Brc1cccc(Br)c1N(Cc1ccccc1)C1=NCCN1
10.51	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(Cc1cccs1)C1=[NH+]CCN1	Brc1cccc(Br)c1N(Cc1cccs1)C1=NCCN1	mol17129	Brc1cccc(Br)c1N(Cc1cccs1)C1=NCCN1
10.7	Baltruschat ChEMBL	1	0	CN(C1=[NH+]CCN1)c1c(Br)cccc1Br	CN(C1=NCCN1)c1c(Br)cccc1Br	mol17130	CN(C1=NCCN1)c1c(Br)cccc1Br
10.7	Baltruschat ChEMBL	1	0	Fc1cccc(C(F)(F)F)c1N(CC1CC1)C1=[NH+]CCN1	Fc1cccc(C(F)(F)F)c1N(CC1CC1)C1=NCCN1	mol17131	Fc1cccc(C(F)(F)F)c1N(CC1CC1)C1=NCCN1
11.2	Baltruschat ChEMBL	0	-1	CC(C)N(C1=NCCN1)c1c(Br)cccc1Br	CC(C)N(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17132	CC(C)N(C1=NCCN1)c1c(Br)cccc1Br
10.9	Baltruschat ChEMBL	0	-1	CC(C)CCN(C1=NCCN1)c1c(Br)cccc1Br	CC(C)CCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17133	CC(C)CCN(C1=NCCN1)c1c(Br)cccc1Br
10.9	Baltruschat ChEMBL	0	-1	Brc1cccc(Br)c1N(CC1CCCC1)C1=NCCN1	Brc1cccc(Br)c1N(CC1CCCC1)C1=NCC[N-]1	mol17134	Brc1cccc(Br)c1N(CC1CCCC1)C1=NCCN1
10.71	Baltruschat ChEMBL	1	0	C=C(C)CN(C1=[NH+]CCN1)c1c(Br)cccc1Br	C=C(C)CN(C1=NCCN1)c1c(Br)cccc1Br	mol17135	C=C(C)CN(C1=NCCN1)c1c(Br)cccc1Br
11.2	Baltruschat ChEMBL	0	-1	Brc1ccc(N(CC2CC2)C2=NCCN2)c(Br)c1	Brc1ccc(N(CC2CC2)C2=NCC[N-]2)c(Br)c1	mol17136	Brc1ccc(N(CC2CC2)C2=NCCN2)c(Br)c1
10.7	Baltruschat ChEMBL	1	0	Fc1cccc(Br)c1N(CC1CC1)C1=[NH+]CCN1	Fc1cccc(Br)c1N(CC1CC1)C1=NCCN1	mol17137	Fc1cccc(Br)c1N(CC1CC1)C1=NCCN1
10.8	Baltruschat ChEMBL	1	0	Fc1cccc(Cl)c1N(CC1CC1)C1=[NH+]CCN1	Fc1cccc(Cl)c1N(CC1CC1)C1=NCCN1	mol17138	Fc1cccc(Cl)c1N(CC1CC1)C1=NCCN1
11.1	Baltruschat ChEMBL	0	-1	Brc1cccc(N(CC2CC2)C2=NCCN2)c1Br	Brc1cccc(N(CC2CC2)C2=NCC[N-]2)c1Br	mol17139	Brc1cccc(N(CC2CC2)C2=NCCN2)c1Br
10.3	Baltruschat ChEMBL	1	0	Fc1cccc(F)c1N(CC1CC1)C1=[NH+]CCN1	Fc1cccc(F)c1N(CC1CC1)C1=NCCN1	mol17140	Fc1cccc(F)c1N(CC1CC1)C1=NCCN1
11.0	Baltruschat ChEMBL	0	-1	C/C=C/CN(C1=NCCN1)c1c(Br)cccc1Br	C/C=C/CN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17141	C/C=C/CN(C1=NCCN1)c1c(Br)cccc1Br
10.9	Baltruschat ChEMBL	0	-1	Clc1cccc(Cl)c1N(CC1CC1)C1=NCCN1	Clc1cccc(Cl)c1N(CC1CC1)C1=NCC[N-]1	mol17142	Clc1cccc(Cl)c1N(CC1CC1)C1=NCCN1
10.88	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(CC1CC1)C1=[NH+]CCN1	Brc1cccc(Br)c1N(CC1CC1)C1=NCCN1	mol17143	Brc1cccc(Br)c1N(CC1CC1)C1=NCCN1
10.9	Baltruschat ChEMBL	1	0	Brc1cccc(Br)c1N(CC1CCC1)C1=[NH+]CCN1	Brc1cccc(Br)c1N(CC1CCC1)C1=NCCN1	mol17144	Brc1cccc(Br)c1N(CC1CCC1)C1=NCCN1
10.8	Baltruschat ChEMBL	1	0	Clc1cccc(Br)c1N(CC1CC1)C1=[NH+]CCN1	Clc1cccc(Br)c1N(CC1CC1)C1=NCCN1	mol17145	Clc1cccc(Br)c1N(CC1CC1)C1=NCCN1
11.2	Baltruschat ChEMBL	0	-1	Brc1ccccc1N(CC1CC1)C1=NCCN1	Brc1ccccc1N(CC1CC1)C1=NCC[N-]1	mol17146	Brc1ccccc1N(CC1CC1)C1=NCCN1
11.2	Baltruschat ChEMBL	0	-1	C=CCCN(C1=NCCN1)c1c(Br)cccc1Br	C=CCCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17147	C=CCCN(C1=NCCN1)c1c(Br)cccc1Br
10.75	Baltruschat ChEMBL	1	0	CC(C)=CCN(C1=[NH+]CCN1)c1c(Br)cccc1Br	CC(C)=CCN(C1=NCCN1)c1c(Br)cccc1Br	mol17148	CC(C)=CCN(C1=NCCN1)c1c(Br)cccc1Br
11.1	Baltruschat ChEMBL	0	-1	CCN(C1=NCCN1)c1c(Br)cccc1Br	CCN(C1=NCC[N-]1)c1c(Br)cccc1Br	mol17149	CCN(C1=NCCN1)c1c(Br)cccc1Br
8.5	Baltruschat ChEMBL	1	0	c1ccc(Cc2nc3c(c[nH+]2)CCNCC3)cc1,c1ccc(Cc2ncc3c(n2)CC[NH2+]CC3)cc1,c1ccc(Cc2ncc3c([nH+]2)CCNCC3)cc1	c1ccc(Cc2ncc3c(n2)CCNCC3)cc1	mol17175	c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
8.9	Baltruschat ChEMBL	0	-1	N#Cc1c([O-])nc(SCc2cccc(F)c2F)[nH+]c1C1CC1,N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1	N#Cc1c([O-])nc(SCc2cccc(F)c2F)nc1C1CC1	mol17176	N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1
7.47	Baltruschat ChEMBL	1	0	CNc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12,C[NH2+]c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12,CNc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol17177	CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
7.25	Baltruschat ChEMBL	1	0	CN(C)c1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12,C[NH+](C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,CN(C)c1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12	CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol17179	CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
6.4	Baltruschat ChEMBL	1	0	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3[nH+]c12,CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3cccc(C)c3nc12,CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12	mol17180	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12
7.35	Baltruschat ChEMBL	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1	mol17182	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CN(C)C)[C@H](O)[C@H](C)O1
7.39	Baltruschat ChEMBL	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)C[NH+](C)C)[C@H](O)[C@H](C)O1	mol17183	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O1
4.83	Baltruschat ChEMBL	1	0	COC(=O)Cc1csc(N)[nH+]1,COC(=O)Cc1csc([NH3+])n1	COC(=O)Cc1csc(N)n1	mol17184	COC(=O)Cc1csc(N)n1
9.77	Baltruschat ChEMBL	1	0	COC(=O)Cc1csc(=[NH2+])n1C	COC(=O)Cc1csc(=N)n1C	mol17185	COC(=O)Cc1csc(=N)n1C
4.0	Baltruschat ChEMBL	1	0	O=S(=O)(Nc1n[nH+]cs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH+]c2)cc1F,O=S(=O)([NH2+]c1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1[nH+]ncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cc[nH+]nc2)cc1F	O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F	mol17186	O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
4.3	Baltruschat ChEMBL	1	0	O=S(=O)(Nc1n[nH+]cs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccn[nH+]c2)cc1F,O=S(=O)([NH2+]c1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1[nH+]ncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cc[nH+]nc2)cc1F	O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F	mol17186	O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
5.6	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F	O=S(=O)([N-]c1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F	mol17187	O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
8.4	Baltruschat ChEMBL	1	0	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CC[NH+](S(C)(=O)=O)CC2)CC1,CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CC[NH+](CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1	mol17188	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
9.24	Baltruschat ChEMBL	1	0	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1	mol17190	COC(=O)C(c1ccccc1)C1CCCCN1
8.8	AttenGpKa training set	1	0	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1	mol17190	COC(=O)C(c1ccccc1)C1CCCCN1
9.4	Baltruschat ChEMBL	1	0	COCCCC/C(=[NH+]\OCCN)c1ccc(C(F)(F)F)cc1,COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	mol17192	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
9.5	Baltruschat ChEMBL	1	0	COCCCC/C(=[NH+]\OCCN)c1ccc(C(F)(F)F)cc1,COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	mol17192	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
8.16	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1[nH+]n2cc(-c3ccc([O-])cc3)nc2s1,NS(=O)(=O)c1nn2cc(-c3ccc([O-])cc3)[nH+]c2s1,NS(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1,[NH3+]S(=O)(=O)c1nn2cc(-c3ccc([O-])cc3)nc2s1	NS(=O)(=O)c1nn2cc(-c3ccc([O-])cc3)nc2s1,[NH-]S(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1	mol17201	NS(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1
5.8	Baltruschat ChEMBL	1	0	C[NH+](CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	mol17203	CN(CC(N)=O)[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
6.6	Baltruschat ChEMBL	1	0	NC(=O)C[NH2+][C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	mol17204	NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
6.81	Baltruschat ChEMBL	1	0	c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCC[NH+]1CCOCC1	c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCCN1CCOCC1	mol17205	c1cc([C@H]2CC[C@]3(CC2)OO[C@]2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
6.81	Baltruschat ChEMBL	1	0	c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OO3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCC[NH+]1CCOCC1	c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OO3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCCN1CCOCC1	mol17206	c1cc(C2CCC3(CC2)CCC2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
6.82	Baltruschat ChEMBL	1	0	c1cc([C@H]2CC[C@@]3(CC2)C[C@@]2(OO3)[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)ccc1OCC[NH+]1CCOCC1	c1cc([C@H]2CC[C@@]3(CC2)C[C@@]2(OO3)[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)ccc1OCCN1CCOCC1	mol17207	c1cc([C@H]2CC[C@@]3(CC2)C[C@@]2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
6.82	Baltruschat ChEMBL	1	0	c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OC3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCC[NH+]1CCOCC1	c1cc([C@H]2CC[C@]3(CC2)CC[C@]2(OC3)[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)ccc1OCCN1CCOCC1	mol17208	c1cc(C2CCC3(CC2)CCC2(OC3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1
9.05	Baltruschat ChEMBL	1	0	CC(C)([NH3+])CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3	CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3	mol17209	CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3
9.05	Baltruschat ChEMBL	1	0	CC(C)([NH3+])CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3	CC(C)(N)CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3	mol17210	CC(C)(N)CNC(=O)C[C@H]1CC[C@@]2(CC1)C[C@@]1(OO2)C2CC3CC(C2)CC1C3
9.05	Baltruschat ChEMBL	1	0	CC(C)([NH3+])CNC(=O)C[C@H]1CC[C@]2(CC1)CO[C@]1(OO2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3	CC(C)(N)CNC(=O)C[C@H]1CC[C@]2(CC1)CO[C@]1(OO2)[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3	mol17211	CC(C)(N)CNC(=O)CC1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3
9.05	Baltruschat ChEMBL	1	0	CC(C)([NH3+])CNC(=O)C[C@H]1CCC2(CC1)OOC1(OO2)[C@@H]2C[C@H]3C[C@H](C[C@@H]1C3)C2	CC(C)(N)CNC(=O)C[C@H]1CCC2(CC1)OOC1(OO2)[C@@H]2C[C@H]3C[C@H](C[C@@H]1C3)C2	mol17212	CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
10.73	Baltruschat ChEMBL	1	0	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1,Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	mol17224	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
6.37	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1,Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	mol17225	Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
8.29	Baltruschat ChEMBL	0	-1	CC[C@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1	CC[C@H](C)C[N-]C1=NS(=O)(=O)c2sc(Cl)cc2N1,CC[C@H](C)CNC1=NS(=O)(=O)c2sc(Cl)cc2[N-]1	mol17226	CCC(C)CNC1=NS(=O)(=O)c2sc(Cl)cc2N1
2.9	Baltruschat ChEMBL	1	0	COc1ccc(O)c(/C=[NH+]/NC(=O)Cc2ccccc2)c1	COc1ccc([O-])c(/C=[NH+]/NC(=O)Cc2ccccc2)c1,COc1ccc(O)c(/C=N/NC(=O)Cc2ccccc2)c1	mol17227	COc1ccc(O)c(/C=N/NC(=O)Cc2ccccc2)c1
6.5	Baltruschat ChEMBL	0	-1	COc1ccc(O)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1,COc1ccc([O-])c(/C=N/[NH2+]S(=O)(=O)Cc2ccccc2)c1,COc1ccc([O-])c(/C=[NH+]/NS(=O)(=O)Cc2ccccc2)c1	COc1ccc([O-])c(/C=N/NS(=O)(=O)Cc2ccccc2)c1,COc1ccc(O)c(/C=N/[N-]S(=O)(=O)Cc2ccccc2)c1	mol17228	COc1ccc(O)c(/C=N/NS(=O)(=O)Cc2ccccc2)c1
6.6	Baltruschat ChEMBL	0	-1	COc1ccc([O-])c(/C=[NH+]/N=C(\S)Cc2ccccc2)c1,COc1ccc(O)c(/C=[NH+]/N=C(\[S-])Cc2ccccc2)c1,COc1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1,COc1ccc([O-])c(/C=N/[NH+]=C(\S)Cc2ccccc2)c1	COc1ccc(O)c(/C=N/N=C(\[S-])Cc2ccccc2)c1,COc1ccc([O-])c(/C=[NH+]/N=C(\[S-])Cc2ccccc2)c1,COc1ccc([O-])c(/C=N/N=C(\S)Cc2ccccc2)c1	mol17229	COc1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1
8.52	Baltruschat ChEMBL	0	-1	CCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17230	CCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.03	Baltruschat ChEMBL	0	-1	CCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17231	CCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.09	Baltruschat ChEMBL	0	-1	CCCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCCCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17232	CCCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.27	Baltruschat ChEMBL	0	-1	NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3	[NH-]S(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3	mol17233	NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
8.28	Baltruschat ChEMBL	0	-1	COC(=O)c1ccc(OS(N)(=O)=O)cc1	COC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17234	COC(=O)c1ccc(OS(N)(=O)=O)cc1
8.09	Baltruschat ChEMBL	0	-1	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCCC2)cc1	[NH-]S(=O)(=O)Oc1ccc(C(=O)OC2CCCCCCC2)cc1	mol17235	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCCC2)cc1
8.09	Baltruschat ChEMBL	0	-1	CCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17236	CCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.73	Baltruschat ChEMBL	0	-1	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1	[NH-]S(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1	mol17237	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCC2)cc1
8.81	Baltruschat ChEMBL	0	-1	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCC2)cc1	[NH-]S(=O)(=O)Oc1ccc(C(=O)OC2CCCCC2)cc1	mol17238	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCC2)cc1
8.47	Baltruschat ChEMBL	0	-1	CCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17239	CCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.0	Baltruschat ChEMBL	0	-1	Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12	Cc1cc(=O)oc2cc(OS([NH-])(=O)=O)ccc12	mol17240	Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
8.07	Baltruschat ChEMBL	0	-1	CCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17241	CCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.27	Baltruschat ChEMBL	0	-1	CCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17242	CCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.37	Baltruschat ChEMBL	0	-1	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O	C[C@]12CC[C@@H]3c4ccc(OS([NH-])(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O	mol17243	C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
8.39	Baltruschat ChEMBL	0	-1	CCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCCCCCCCCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17244	CCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
8.88	Baltruschat ChEMBL	0	-1	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1	[NH-]S(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1	mol17245	NS(=O)(=O)Oc1ccc(C(=O)OC2CCCCCC2)cc1
8.22	Baltruschat ChEMBL	0	-1	CCOC(=O)c1ccc(OS(N)(=O)=O)cc1	CCOC(=O)c1ccc(OS([NH-])(=O)=O)cc1	mol17246	CCOC(=O)c1ccc(OS(N)(=O)=O)cc1
7.2	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2cc1OCCCN1CCOCC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2cc1OCCCN1CCOCC1,COc1cc2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCOCC1	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1	mol17256	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
4.9	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1cc[nH+]c(C#N)c1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2cc1OCc1ccnc(C#N)c1,COc1cc2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2cc1OCc1ccnc(C#N)c1	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1	mol17257	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCc1ccnc(C#N)c1
9.7	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2cc1OCCCN1CCCCC1,COc1cc2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2cc1OCCCN1CCCCC1	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1	mol17258	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCCCC1
9.4	Baltruschat ChEMBL	1	0	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2cc1OCC1CCN(C)CC1,COc1cc2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2cc1OCC1CCN(C)CC1,COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CC[NH+](C)CC1	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1	mol17259	COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCC1CCN(C)CC1
10.09	Baltruschat ChEMBL	1	0	Cc1cccc(C(CCC[NH3+])(c2ccccc2)c2ccccc2)c1	Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1	mol17260	Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1
9.34	Baltruschat ChEMBL	1	0	Cc1ccc(C(=O)N(CCCN)[C@@H](c2[nH+]c3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1	Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1	mol17261	Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
8.18	Baltruschat ChEMBL	0	-1	O=C(CCc1ccccc1)NO	O=C(CCc1ccccc1)N[O-]	mol17262	O=C(CCc1ccccc1)NO
8.83	Baltruschat ChEMBL	0	-1	CC(=O)N(O)CCc1ccccc1	CC(=O)N([O-])CCc1ccccc1	mol17263	CC(=O)N(O)CCc1ccccc1
9.47	Baltruschat ChEMBL	0	-1	CONC(=O)CCc1ccccc1	CO[N-]C(=O)CCc1ccccc1	mol17264	CONC(=O)CCc1ccccc1
9.58	Baltruschat ChEMBL	0	-1	CC(=O)NOCCc1ccccc1	CC(=O)[N-]OCCc1ccccc1	mol17265	CC(=O)NOCCc1ccccc1
1.98	Baltruschat ChEMBL	0	-1	O=[P@@H](O)CCc1ccccc1	O=[P@@H]([O-])CCc1ccccc1	mol17266	O=[PH](O)CCc1ccccc1
10.04	Baltruschat ChEMBL	0	-1	NS(=O)(=O)CCc1ccccc1	[NH-]S(=O)(=O)CCc1ccccc1	mol17267	NS(=O)(=O)CCc1ccccc1
5.04	Baltruschat ChEMBL	0	-1	CS(=O)(=O)NC(=O)NCc1ccccc1	CS(=O)(=O)[N-]C(=O)NCc1ccccc1	mol17270	CS(=O)(=O)NC(=O)NCc1ccccc1
5.09	Baltruschat ChEMBL	0	-1	c1ccc(CCc2nnn[nH]2)cc1	c1ccc(CCc2nnn[n-]2)cc1	mol17271	c1ccc(CCc2nnn[nH]2)cc1
6.19	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@@H](Cc2ccccc2)S1	O=C1[N-]C(=O)[C@@H](Cc2ccccc2)S1	mol17272	O=C1NC(=O)C(Cc2ccccc2)S1
6.40000009536743	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](Cc2ccccc2)S1	O=C1[N-]C(=O)[C@@H](Cc2ccccc2)S1	mol17272	O=C1NC(=O)C(Cc2ccccc2)S1
5.86	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)O1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)O1,O=c1[nH]c(=O)[c-](Cc2ccccc2)o1	mol17273	O=C1NC(=O)C(Cc2ccccc2)O1
5.94000005722046	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)O1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)O1,O=c1[nH]c(=O)[c-](Cc2ccccc2)o1	mol17273	O=C1NC(=O)C(Cc2ccccc2)O1
5.73	Baltruschat ChEMBL	0	-1	O=c1[nH]c(CCc2ccccc2)no1	O=c1[n-]c(CCc2ccccc2)no1	mol17274	O=c1[nH]c(CCc2ccccc2)no1
6.5	Baltruschat ChEMBL	0	-1	O=c1[nH]c(CCc2ccccc2)ns1	O=c1[n-]c(CCc2ccccc2)ns1	mol17275	O=c1[nH]c(CCc2ccccc2)ns1
5.23	Baltruschat ChEMBL	0	-1	O=[S@@]1NC(CCc2ccccc2)=NO1	O=[S@@]1[N-]C(CCc2ccccc2)=NO1	mol17276	O=S1NC(CCc2ccccc2)=NO1
3.58	Baltruschat ChEMBL	0	-1	S=c1[nH]c(CCc2ccccc2)no1	S=c1[n-]c(CCc2ccccc2)no1	mol17277	S=c1[nH]c(CCc2ccccc2)no1
5.36	Baltruschat ChEMBL	0	-1	Oc1cc(Cc2ccccc2)on1	[O-]c1cc(Cc2ccccc2)on1	mol17278	Oc1cc(Cc2ccccc2)on1
6.08	Baltruschat ChEMBL	0	-1	O=C1CC(=O)[C@H](Cc2ccccc2)N1	O=C1CC(=O)[C-](Cc2ccccc2)N1,O=C1CC(=O)[C@H](Cc2ccccc2)[N-]1,O=C1[CH-]C(=O)[C@H](Cc2ccccc2)N1	mol17279	O=C1CC(=O)C(Cc2ccccc2)N1
4.01	Baltruschat ChEMBL	0	-1	O=C1C=C(O)C[C@@H]1Cc1ccccc1	O=C1C=C([O-])C[C@@H]1Cc1ccccc1	mol17280	O=C1C=C(O)CC1Cc1ccccc1
4.47	Baltruschat ChEMBL	0	-1	CC1=C(O)C[C@H](Cc2ccccc2)C1=O	CC1=C([O-])C[C@H](Cc2ccccc2)C1=O	mol17281	CC1=C(O)CC(Cc2ccccc2)C1=O
4.44	Baltruschat ChEMBL	0	-1	O=C1CCC(O)=C1Cc1ccccc1	O=C1CCC([O-])=C1Cc1ccccc1	mol17282	O=C1CCC(O)=C1Cc1ccccc1
8.88	Baltruschat ChEMBL	0	-1	O=C1CCC(Cc2ccccc2)=C1O	O=C1[CH-]CC(Cc2ccccc2)=C1O,O=C1C[CH-]C(Cc2ccccc2)=C1O,O=C1CCC(Cc2ccccc2)=C1[O-],O=C1CCC([CH-]c2ccccc2)=C1O	mol17283	O=C1CCC(Cc2ccccc2)=C1O
8.28	Baltruschat ChEMBL	0	-1	O=C1C[C@@H](c2ccccc2)C=C1O	O=C1C[C-](c2ccccc2)C=C1O,O=C1[CH-][C@@H](c2ccccc2)C=C1O,O=C1C[C@@H](c2ccccc2)C=C1[O-]	mol17284	O=C1CC(c2ccccc2)C=C1O
7.19	Baltruschat ChEMBL	0	-1	Oc1c(F)cc(Cc2ccccc2)cc1F	[O-]c1c(F)cc(Cc2ccccc2)cc1F	mol17285	Oc1c(F)cc(Cc2ccccc2)cc1F
7.05	Baltruschat ChEMBL	0	-1	Oc1c(F)ccc(Cc2ccccc2)c1F	[O-]c1c(F)ccc(Cc2ccccc2)c1F	mol17286	Oc1c(F)ccc(Cc2ccccc2)c1F
9.06	Baltruschat ChEMBL	0	-1	Oc1ccccc1SCc1ccccc1	[O-]c1ccccc1SCc1ccccc1	mol17287	Oc1ccccc1SCc1ccccc1
7.7	Baltruschat ChEMBL	0	-1	[O-][S@+](Cc1ccccc1)c1ccccc1O	[O-]c1ccccc1[S@+]([O-])Cc1ccccc1	mol17288	[O-][S+](Cc1ccccc1)c1ccccc1O
7.12	Baltruschat ChEMBL	0	-1	O=S(=O)(Cc1ccccc1)c1ccccc1O	O=S(=O)(Cc1ccccc1)c1ccccc1[O-]	mol17289	O=S(=O)(Cc1ccccc1)c1ccccc1O
7.8	Baltruschat ChEMBL	0	-1	O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc([O-])c(F)c2)[nH+]1,O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1,O=C(c1ccc(F)c([O-])c1)c1cccc(-c2ccc(O)c(F)c2)[nH+]1	O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc([O-])c(F)c2)n1,O=C(c1ccc(F)c([O-])c1)c1cccc(-c2ccc(O)c(F)c2)n1,O=C(c1ccc(F)c([O-])c1)c1cccc(-c2ccc([O-])c(F)c2)[nH+]1	mol17290	O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1
8.8	Baltruschat ChEMBL	-1	-2	O=C(c1cccc([O-])c1)c1cccc(-c2ccc(O)c(F)c2)n1,O=C(c1cccc(O)c1)c1cccc(-c2ccc([O-])c(F)c2)n1,O=C(c1cccc([O-])c1)c1cccc(-c2ccc([O-])c(F)c2)[nH+]1	O=C(c1cccc([O-])c1)c1cccc(-c2ccc([O-])c(F)c2)n1	mol17291	O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(F)c2)n1
9.26	Baltruschat ChEMBL	0	-1	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)[N-]3)ncc1C(F)(F)F	mol17292	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F
13.67	Baltruschat ChEMBL	0	-1	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)[N-]3)ncc1C(F)(F)F,CN(C)[C@@H]1CCC[C@H]1[N-]c1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,CN(C)[C@@H]1CCC[C@H]1Nc1nc([N-]c2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F,CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3[nH]c(=O)[cH-]c3c2)ncc1C(F)(F)F	mol17293	CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
6.7	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]c(=O)sc12	mol17294	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
11.4	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]ncc12	mol17295	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12
9.1	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[nH]c12	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[n-]c(=O)[nH]c12,C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[n-]c12	mol17296	C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)[nH]c12
6.5	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(=O)[nH]c12	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(=O)[n-]c12,C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[n-]c(=O)c(=O)[nH]c12	mol17297	C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(=O)[nH]c12
7.8	Baltruschat ChEMBL	1	0	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1,Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol17298	Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
6.0	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1,Cc1nc2ccccc2n1[C@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol17299	Cc1nc2ccccc2n1C1CC2COCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
6.25	Baltruschat ChEMBL	1	0	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1[NH3+],CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)nc[nH+]c32)[C@H](O)[C@@H]1N,CNC(=O)[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)[nH+]o4)ncnc32)[C@H](O)[C@@H]1N,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)[nH+]cnc32)[C@H](O)[C@@H]1N,CNC(=O)[C@H]1O[C@@H](n2c[nH+]c3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N	mol17300	CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N
5.75	Baltruschat ChEMBL	1	0	O=C1[C@@H]([NH2+]S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F,O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2C[NH+]2CCOCC2)cc1F,O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2cc[nH+]c2CN2CCOCC2)cc1F	O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F	mol17301	O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F
7.95	Baltruschat ChEMBL	1	0	O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2cc[nH+]c2CN2CCCC2)cc1F,O=C1[C@H]([NH2+]S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F,O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2C[NH+]2CCCC2)cc1F	O=C1[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F	mol17302	O=C1C(NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCCC2)cc1F
7.26	Baltruschat ChEMBL	1	0	CN(C)Cc1nccn1-c1ccc(N2CC[C@@H]([NH2+]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1,CN(C)Cc1[nH+]ccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1,C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	mol17303	CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
9.2	Baltruschat ChEMBL	1	0	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](N)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH3+])[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](N)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](N)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17326	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](N)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
9.0	Baltruschat ChEMBL	1	0	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17327	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCF)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
7.5	Baltruschat ChEMBL	1	0	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17328	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
5.7	Baltruschat ChEMBL	2	1	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17329	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
8.9	Baltruschat ChEMBL	1	0	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17330	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCC(F)(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
6.0	Baltruschat ChEMBL	3	2	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC[NH+](C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O,CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O	mol17331	CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCCN(C)C)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O
9.57	Baltruschat ChEMBL	1	0	C/C(CC1CC1)=[NH+]/OC[C@@H](O)CNC(C)(C)C,C/C(CC1CC1)=N/OC[C@@H](O)C[NH2+]C(C)(C)C	C/C(CC1CC1)=N/OC[C@@H](O)CNC(C)(C)C	mol17332	C/C(CC1CC1)=N/OCC(O)CNC(C)(C)C
9.64	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1,CC(C)(C)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1	CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	mol17333	CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
9.80000019073486	QSARToolbox	1	0	CC(C)(C)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1,CC(C)(C)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1	CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	mol17333	CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
9.45	Baltruschat ChEMBL	1	0	C/C(=N/OC[C@H](O)C[NH2+]C(C)(C)C)C1CC1,C/C(=[NH+]/OC[C@H](O)CNC(C)(C)C)C1CC1	C/C(=N/OC[C@H](O)CNC(C)(C)C)C1CC1	mol17334	C/C(=N/OCC(O)CNC(C)(C)C)C1CC1
9.64	Baltruschat ChEMBL	1	0	CC(C)(C)NC[C@H](O)CO/[NH+]=C\C1CC1,CC(C)(C)[NH2+]C[C@H](O)CO/N=C\C1CC1	CC(C)(C)NC[C@H](O)CO/N=C\C1CC1	mol17335	CC(C)(C)NCC(O)CO/N=C\C1CC1
9.73	Baltruschat ChEMBL	1	0	CC(C)COC[C@@H](O)C[NH2+]C(C)(C)C	CC(C)COC[C@@H](O)CNC(C)(C)C	mol17336	CC(C)COCC(O)CNC(C)(C)C
9.42	Baltruschat ChEMBL	1	0	CC(C)=[NH+]OC[C@@H](O)CNC(C)(C)C,CC(C)=NOC[C@@H](O)C[NH2+]C(C)(C)C	CC(C)=NOC[C@@H](O)CNC(C)(C)C	mol17337	CC(C)=NOCC(O)CNC(C)(C)C
9.76	Baltruschat ChEMBL	1	0	C[C@H](OC[C@@H](O)C[NH2+]C(C)(C)C)C1CC1	C[C@H](OC[C@@H](O)CNC(C)(C)C)C1CC1	mol17338	CC(OCC(O)CNC(C)(C)C)C1CC1
8.65	Baltruschat ChEMBL	1	0	CC(C)(C)NC[C@@H](O)CO/[NH+]=C(/CC(=O)C(C)(C)C)C1CC1,CC(C)(C)[NH2+]C[C@@H](O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1	CC(C)(C)NC[C@@H](O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1	mol17339	CC(C)(C)NCC(O)CO/N=C(/CC(=O)C(C)(C)C)C1CC1
9.94	Baltruschat ChEMBL	1	0	C[C@H]1C[C@H](OC[C@@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1	C[C@H]1C[C@H](OC[C@@H](O)CNC(C)(C)C)CC(C)(C)C1	mol17340	CC1CC(OCC(O)CNC(C)(C)C)CC(C)(C)C1
9.41	Baltruschat ChEMBL	1	0	C[C@H]1C/C(=N/OC[C@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1,C[C@H]1C/C(=[NH+]/OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	C[C@H]1C/C(=N/OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1	mol17341	CC1C/C(=N/OCC(O)CNC(C)(C)C)CC(C)(C)C1
10.2	Baltruschat ChEMBL	1	0	CC(C)(C)NC[C@@H](O)CO/[NH+]=C(\CN1CCOC1)C1CC1,CC(C)(C)[NH2+]C[C@@H](O)CO/N=C(\CN1CCOC1)C1CC1,CC(C)(C)NC[C@@H](O)CO/N=C(\C[NH+]1CCOC1)C1CC1	CC(C)(C)NC[C@@H](O)CO/N=C(\CN1CCOC1)C1CC1	mol17342	CC(C)(C)NCC(O)CO/N=C(\CN1CCOC1)C1CC1
9.68	Baltruschat ChEMBL	1	0	CC(C)(C)COC[C@H](O)C[NH2+]C(C)(C)C	CC(C)(C)COC[C@H](O)CNC(C)(C)C	mol17343	CC(C)(C)COCC(O)CNC(C)(C)C
9.27	Baltruschat ChEMBL	1	0	C/C(=N/OC[C@@H](O)C[NH2+]C(C)(C)C)C(C)C,C/C(=[NH+]/OC[C@@H](O)CNC(C)(C)C)C(C)C	C/C(=N/OC[C@@H](O)CNC(C)(C)C)C(C)C	mol17344	C/C(=N/OCC(O)CNC(C)(C)C)C(C)C
9.63	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)COC(C1CC1)C1CC1	CC(C)(C)NC[C@@H](O)COC(C1CC1)C1CC1	mol17345	CC(C)(C)NCC(O)COC(C1CC1)C1CC1
9.73	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@H](O)COCC1CC1	CC(C)(C)NC[C@H](O)COCC1CC1	mol17346	CC(C)(C)NCC(O)COCC1CC1
9.9	Baltruschat ChEMBL	1	0	CC(C)OC[C@@H](O)C[NH2+]C(C)(C)C	CC(C)OC[C@@H](O)CNC(C)(C)C	mol17347	CC(C)OCC(O)CNC(C)(C)C
9.1	Baltruschat ChEMBL	1	0	C[C@@H](NOC[C@@H](O)C[NH2+]C(C)(C)C)C1CC1,C[C@@H]([NH2+]OC[C@@H](O)CNC(C)(C)C)C1CC1	C[C@@H](NOC[C@@H](O)CNC(C)(C)C)C1CC1	mol17348	CC(NOCC(O)CNC(C)(C)C)C1CC1
9.67	Baltruschat ChEMBL	1	0	C=CC(C)(C)OC[C@@H](O)C[NH2+]C(C)(C)C	C=CC(C)(C)OC[C@@H](O)CNC(C)(C)C	mol17349	C=CC(C)(C)OCC(O)CNC(C)(C)C
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cc2cc(Cn3cc[nH+]c3)ccc2s1	OB(O)c1cc2cc(Cn3ccnc3)ccc2s1	mol17353	OB(O)c1cc2cc(Cn3ccnc3)ccc2s1
6.39	Baltruschat ChEMBL	0	-1	O=C(O)CNCc1ccc2sc(B(O)O)cc2c1,O=C([O-])C[NH2+]Cc1ccc2sc(B(O)O)cc2c1	O=C([O-])CNCc1ccc2sc(B(O)O)cc2c1	mol17354	O=C(O)CNCc1ccc2sc(B(O)O)cc2c1
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cc2cc(C[NH2+]c3ccc(N4CCOCC4)cc3)ccc2s1,OB(O)c1cc2cc(CNc3ccc([NH+]4CCOCC4)cc3)ccc2s1	OB(O)c1cc2cc(CNc3ccc(N4CCOCC4)cc3)ccc2s1	mol17355	OB(O)c1cc2cc(CNc3ccc(N4CCOCC4)cc3)ccc2s1
6.39	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1,O=C([O-])c1cccc([NH2+]Cc2ccc3sc(B(O)O)cc3c2)c1	O=C([O-])c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1	mol17356	O=C(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cccc([NH2+]Cc2ccc3sc(B(O)O)cc3c2)c1	OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1	mol17358	OB(O)c1cccc(NCc2ccc3sc(B(O)O)cc3c2)c1
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cc2cc(C[NH+]3CCNCC3)ccc2s1,OB(O)c1cc2cc(CN3CC[NH2+]CC3)ccc2s1	OB(O)c1cc2cc(CN3CCNCC3)ccc2s1	mol17359	OB(O)c1cc2cc(CN3CCNCC3)ccc2s1
6.39	Baltruschat ChEMBL	1	0	OCC[NH+](CCO)Cc1ccc2sc(B(O)O)cc2c1	OCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1	mol17360	OCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1
6.39	Baltruschat ChEMBL	1	0	COc1ccc([NH2+]Cc2ccc3sc(B(O)O)cc3c2)cc1OC	COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC	mol17361	COc1ccc(NCc2ccc3sc(B(O)O)cc3c2)cc1OC
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cc2cc(C[NH2+]c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)ccc2s1	OB(O)c1cc2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)ccc2s1	mol17367	OB(O)c1cc2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)ccc2s1
6.39	Baltruschat ChEMBL	1	0	[NH3+]c1ccc2sc(B(O)O)cc2c1	Nc1ccc2sc(B(O)O)cc2c1	mol17369	Nc1ccc2sc(B(O)O)cc2c1
6.39	Baltruschat ChEMBL	0	-1	OB(O)c1cc2cc(O)ccc2s1	[O-]c1ccc2sc(B(O)O)cc2c1	mol17371	OB(O)c1cc2cc(O)ccc2s1
6.39	Baltruschat ChEMBL	1	0	OB(O)c1cc2cc(CNC=[OH+])ccc2s1	O=CNCc1ccc2sc(B(O)O)cc2c1	mol17374	O=CNCc1ccc2sc(B(O)O)cc2c1
10.0	Baltruschat ChEMBL	1	0	CCCCCNC1=[NH+]CCN1OCCCc1ccccc1	CCCCCNC1=NCCN1OCCCc1ccccc1	mol17376	CCCCCNC1=NCCN1OCCCc1ccccc1
9.9	Baltruschat ChEMBL	1	0	CCCCCNC1=[NH+]CCN1OCCc1ccccc1	CCCCCNC1=NCCN1OCCc1ccccc1	mol17377	CCCCCNC1=NCCN1OCCc1ccccc1
10.1	Baltruschat ChEMBL	1	0	CCCCCNC1=[NH+]CCN1OCc1ccccc1	CCCCCNC1=NCCN1OCc1ccccc1	mol17378	CCCCCNC1=NCCN1OCc1ccccc1
7.4	Baltruschat ChEMBL	1	0	CCCCC[NH2+]c1nc2ccccc2n1CCc1ccccc1,CCCCCNc1[nH+]c2ccccc2n1CCc1ccccc1	CCCCCNc1nc2ccccc2n1CCc1ccccc1	mol17379	CCCCCNc1nc2ccccc2n1CCc1ccccc1
8.5	Baltruschat ChEMBL	1	0	CCCCCSC1=[NH+]CCN1OCc1ccccc1	CCCCCSC1=NCCN1OCc1ccccc1	mol17380	CCCCCSC1=NCCN1OCc1ccccc1
3.7	Baltruschat ChEMBL	1	0	O=C(O)C1C[NH+](Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)[nH+]3)cc2)C1,O=C(O)C1CN(Cc2ccc(-c3noc(-c4o[nH+]c(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4o[nH+]c(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,O=C([O-])C1C[NH+](Cc2ccc(-c3nc(-c4onc(-c5ccccc5)c4C(F)(F)F)o[nH+]3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3noc(-c4o[nH+]c(-c5ccccc5)c4C(F)(F)F)[nH+]3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3[nH+]oc(-c4onc(-c5ccccc5)c4C(F)(F)F)[nH+]3)cc2)C1,O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)[nH+]3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3nc(-c4o[nH+]c(-c5ccccc5)c4C(F)(F)F)o[nH+]3)cc2)C1,O=C(O)C1CN(Cc2ccc(-c3nc(-c4onc(-c5ccccc5)c4C(F)(F)F)o[nH+]3)cc2)C1	O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)[nH+]3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3noc(-c4o[nH+]c(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,O=C([O-])C1CN(Cc2ccc(-c3nc(-c4onc(-c5ccccc5)c4C(F)(F)F)o[nH+]3)cc2)C1,O=C([O-])C1C[NH+](Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1	mol17381	O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
2.7	Baltruschat ChEMBL	1	0	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)c[nH+]3)cc2C1,CC(C)S(=O)(=O)[NH2+][C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1	mol17382	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1
4.9	Baltruschat ChEMBL	1	0	Cc1ccc[nH+]c1-c1ccc2c(c1)C[C@H](NS(=O)(=O)C(C)C)C2,Cc1cccnc1-c1ccc2c(c1)C[C@H]([NH2+]S(=O)(=O)C(C)C)C2	Cc1cccnc1-c1ccc2c(c1)C[C@H](NS(=O)(=O)C(C)C)C2	mol17383	Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
4.9	Baltruschat ChEMBL	1	0	Cc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C3)nc1,Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)[nH+]c1	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)nc1	mol17384	Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
2.7	Baltruschat ChEMBL	1	0	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)c[nH+]3)cc2C1,CC(C)S(=O)(=O)[NH2+][C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1	mol17385	CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
5.8	Baltruschat ChEMBL	1	0	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c[nH+]1,Cc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C3)cn1	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1	mol17386	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
5.7	Baltruschat ChEMBL	1	0	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c[nH+]1,Cc1ccc(-c2ccc3c(c2)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C3)cn1	Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1	mol17387	Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
5.8	Baltruschat ChEMBL	1	0	Cc1ccncc1-c1ccc2c(c1)C[C@@H]([NH2+]S(=O)(=O)C(C)C)C2,Cc1cc[nH+]cc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)C(C)C)C2	Cc1ccncc1-c1ccc2c(c1)C[C@@H](NS(=O)(=O)C(C)C)C2	mol17388	Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
6.7	Baltruschat ChEMBL	1	0	Cc1ccc(-c2ccc3c(c2)C[C@H]([NH2+]S(=O)(=O)C(C)C)C3)c(C)n1,Cc1ccc(-c2ccc3c(c2)C[C@H](NS(=O)(=O)C(C)C)C3)c(C)[nH+]1	Cc1ccc(-c2ccc3c(c2)C[C@H](NS(=O)(=O)C(C)C)C3)c(C)n1	mol17389	Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
5.1	Baltruschat ChEMBL	1	0	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc[nH+]c3)cc2C1,CC(C)S(=O)(=O)[NH2+][C@H]1Cc2ccc(-c3cccnc3)cc2C1	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccnc3)cc2C1	mol17390	CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
4.5	Baltruschat ChEMBL	1	0	O=C(Cc1[nH]c(=O)cc(N2CCOCC2)[nH+]1)N1CCc2c(-c3ccncc3)cccc21,O=C(Cc1nc([NH+]2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21,O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cc[nH+]cc3)cccc21	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21	mol17391	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccncc3)cccc21
4.5	Baltruschat ChEMBL	1	0	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3ccc[nH+]c3)cccc21,O=C(Cc1[nH]c(=O)cc(N2CCOCC2)[nH+]1)N1CCc2c(-c3cccnc3)cccc21,O=C(Cc1nc([NH+]2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21	mol17392	O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(-c3cccnc3)cccc21
6.5	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CC[NH2+]CC3(F)F)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2cn1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2cn1	mol17393	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC3CCNCC3(F)F)c2cn1
8.7	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3cc[nH+]cc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1,CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCC[NH2+]CC(C)(C)C)c2cn1	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1	mol17394	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1
9.0	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3cc[nH+]cc3)ccc(CNC(=O)OCCNC)c2cn1,CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCC[NH2+]C)c2cn1,CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2c[nH+]1	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2cn1	mol17395	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2cn1
6.3	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCC[NH+]3CCOCC3)c2cn1,CCNC(=O)Nc1cc2c(-c3cc[nH+]cc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1,CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2c[nH+]1	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1	mol17396	CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1
8.1	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N3CCNCC3)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CC[NH2+]CC3)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCNCC3)c2c[nH+]1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCNCC3)c2cn1	mol17397	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCNCC3)c2cn1
7.0	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CC[NH+](C)CC3)c2cn1,CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1	mol17398	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1
7.4	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CC[NH+](CC4CC4)CC3)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1	mol17399	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1
9.8	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CC[NH2+]CC3)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1	mol17400	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1
8.1	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CC[NH2+]C[C@@H]3F)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2c[nH+]1,CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1	mol17401	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1
7.7	Baltruschat ChEMBL	1	0	CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CC[NH2+]C[C@H]3F)c2cn1,CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2c[nH+]1	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1	mol17402	CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1
6.8	Baltruschat ChEMBL	1	0	COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)[C@H](C)C(N)=O	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O	mol17403	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
7.1	Baltruschat ChEMBL	1	0	COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)nc[nH+]c3cc2OC)C1,COCCN1CC(C(N)=O)([NH+](C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1,COCC[NH+]1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1,COCCN1CC(C(N)=O)(N(C)Cc2cc3c([NH2+]c4cccc(Cl)c4F)ncnc3cc2OC)C1,COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)[nH+]cnc3cc2OC)C1	COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1	mol17404	COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
7.8	Baltruschat ChEMBL	1	0	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CN(C(C)C)C1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)C[NH+](C(C)C)C1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1	mol17405	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1
7.9	Baltruschat ChEMBL	1	0	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CN(C)C1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)C[NH+](C)C1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1	mol17406	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
9.1	Baltruschat ChEMBL	1	0	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CCN(C(C)C)CC1,COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CC[NH+](C(C)C)CC1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1	mol17407	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
8.3	Baltruschat ChEMBL	1	0	COc1cc2nc[nH+]c(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CC[NH+](C)CC1,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[NH+](C)C1(C(N)=O)CCN(C)CC1,COc1cc2ncnc([NH2+]c3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1,COc1cc2[nH+]cnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1	mol17408	COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1
8.77	Baltruschat ChEMBL	1	0	CS(=O)(=O)OCCC[NH2+]CCCOS(C)(=O)=O	CS(=O)(=O)OCCCNCCCOS(C)(=O)=O	mol17423	CS(=O)(=O)OCCCNCCCOS(C)(=O)=O
10.73	Baltruschat ChEMBL	1	0	C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	mol17424	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
10.73	Baltruschat ChEMBL	1	0	C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1	mol17425	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1
10.73	Baltruschat ChEMBL	1	0	C[NH+](C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1	mol17426	CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1
10.73	Baltruschat ChEMBL	1	0	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCC[NH+](C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	mol17427	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
8.5	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1	mol17428	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
8.5	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)C/C1=C\c1ccc(Cl)cc1	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc(Cl)cc1	mol17429	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc(Cl)cc1
8.5	Baltruschat ChEMBL	1	0	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCC[NH+]4CCOCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	mol17430	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
8.5	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)C/C1=C\c1ccccc1	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccccc1	mol17431	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccccc1
11.12	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1	mol17432	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
11.12	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1	mol17433	O=C1/C(=C/c2ccc(Cl)cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1
11.12	Baltruschat ChEMBL	1	0	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1	mol17434	Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
11.12	Baltruschat ChEMBL	1	0	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)C/C1=C\c1ccccc1	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1	mol17435	O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1
10.84	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1	mol17436	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C2)cc1
10.84	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1	mol17437	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1
10.84	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1	mol17438	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1
10.84	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1	mol17439	CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
11.0	Baltruschat ChEMBL	0	-1	CCCCNC(=O)NO	CCCCNC(=O)N[O-]	mol17440	CCCCNC(=O)NO
10.65	Baltruschat ChEMBL	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
10.5	QSARToolbox	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
10.6000003814697	QSARToolbox	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
10.375	AttenGpKa training set	0	-1	NC(=O)NO	NC(=O)N[O-]	mol17441	NC(=O)NO
10.2	Baltruschat ChEMBL	0	-1	COc1ccc(NC(=O)NO)cc1	COc1ccc(NC(=O)N[O-])cc1	mol17442	COc1ccc(NC(=O)NO)cc1
10.3	Baltruschat ChEMBL	0	-1	O=C(NO)Nc1ccccc1	O=C(N[O-])Nc1ccccc1	mol17443	O=C(NO)Nc1ccccc1
9.95	Baltruschat ChEMBL	0	-1	CN(O)C(N)=O	CN([O-])C(N)=O	mol17444	CN(O)C(N)=O
9.79	AttenGpKa training set	0	-1	CN(O)C(N)=O	CN([O-])C(N)=O	mol17444	CN(O)C(N)=O
10.8	Baltruschat ChEMBL	0	-1	CCN(CC)C(=O)NO	CCN(CC)C(=O)N[O-]	mol17445	CCN(CC)C(=O)NO
6.5	Baltruschat ChEMBL	0	-1	[O-]c1cc(CSc2cccc(F)c2F)[nH+]c2nc(Cc3ccccc3)nn12,Oc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12,[O-]c1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)[nH+]n12,[O-]c1cc(CSc2cccc(F)c2F)nc2[nH+]c(Cc3ccccc3)nn12	[O-]c1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12	mol17446	Oc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12
9.1	Baltruschat ChEMBL	0	-1	O=c1ccc2c([C@@H](O)C[NH2+]CCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1,O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CC[NH2+]CC5)cc4)cc3)ccc([O-])c2[nH]1,O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCC[NH+]5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1,O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1,O=c1ccc2c([C@@H](O)CNCCc3ccc([NH2+]c4ccc(OCCN5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1	O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1,O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[n-]1	mol17447	O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1
9.2	Baltruschat ChEMBL	1	0	C[NH+](C)CC(Oc1ccccc1)Oc1ccccc1	CN(C)CC(Oc1ccccc1)Oc1ccccc1	mol17448	CN(C)CC(Oc1ccccc1)Oc1ccccc1
2.8	Baltruschat ChEMBL	0	-1	Cc1o[nH+]c(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17449	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
2.84	AttenGpKa training set	0	-1	Cc1o[nH+]c(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17449	Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
9.9	Baltruschat ChEMBL	0	-1	Oc1ccc([C@@H](O)[C@H]2CCCCN2)cc1O,[O-]c1cc([C@@H](O)[C@H]2CCCC[NH2+]2)ccc1O,[O-]c1ccc([C@@H](O)[C@H]2CCCC[NH2+]2)cc1O	[O-]c1ccc([C@@H](O)[C@H]2CCCC[NH2+]2)cc1[O-],[O-]c1cc([C@@H](O)[C@H]2CCCCN2)ccc1O,[O-]c1ccc([C@@H](O)[C@H]2CCCCN2)cc1O	mol17452	Oc1ccc(C(O)C2CCCCN2)cc1O
6.7	Baltruschat ChEMBL	1	0	CN(CCC[NH+]1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,C[NH+](CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1	CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1	mol17453	CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
8.7	Baltruschat ChEMBL	1	0	Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314,Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314	mol17454	Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
9.0	Baltruschat ChEMBL	0	-1	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc(O)ccc12,O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc([O-])ccc12	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc([O-])ccc12,O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc([O-])ccc12,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc([O-])cc2)sc2cc(O)ccc12	mol17455	O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
8.4	Baltruschat ChEMBL	1	0	COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	mol17456	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
8.38000011444092	QSARToolbox	1	0	COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	mol17456	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
6.4	Baltruschat ChEMBL	1	0	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2	mol17458	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
6.13	AttenGpKa training set	1	0	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+]1CCOCC1)c1ccccc1S2	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2	mol17458	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
6.2	Baltruschat ChEMBL	1	0	Cc1n[nH+]c2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,Cc1[nH+]nc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=[NH+]C2	Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2	mol17459	Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2
9.7	Baltruschat ChEMBL	1	0	CC(C)(C)NC[C@H](O)c1cc(Cl)c([NH3+])c(C(F)(F)F)c1,CC(C)(C)[NH2+]C[C@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1	CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1	mol17460	CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1
8.1	Baltruschat ChEMBL	1	0	OCCN1CC[NH+](CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,OCC[NH+]1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol17461	OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
9.3	Baltruschat ChEMBL	1	0	CC(C)COC[C@H](C[NH+](Cc1ccccc1)c1ccccc1)N1CCCC1,CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1	CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1	mol17462	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
9.2	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	mol17463	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
9.74	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCC(=O)N2	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCC(=O)N2	mol17463	CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
9.3	Baltruschat ChEMBL	1	0	COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C	mol17464	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
7.1	Baltruschat ChEMBL	1	0	C[NH+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,CN1CC[NH+]2c3ccccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1	mol17465	CN1CCN2c3ccccc3Cc3ccccc3C2C1
8.4	Baltruschat ChEMBL	1	0	C[NH+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,CN1CC[NH+]2c3ccccc3Cc3ccccc3[C@@H]2C1	CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1	mol17465	CN1CCN2c3ccccc3Cc3ccccc3C2C1
8.8	Baltruschat ChEMBL	1	0	C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol17467	C=C[C@@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.3	Baltruschat ChEMBL	1	0	C1COC(NC(C2CC2)C2CC2)=[NH+]1	C1COC(NC(C2CC2)C2CC2)=N1	mol17468	C1COC(NC(C2CC2)C2CC2)=N1
9.22	Baltruschat ChEMBL	1	0	C1COC(NC(C2CC2)C2CC2)=[NH+]1	C1COC(NC(C2CC2)C2CC2)=N1	mol17468	C1COC(NC(C2CC2)C2CC2)=N1
10.5	Baltruschat ChEMBL	1	0	C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol17469	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12
6.5	Baltruschat ChEMBL	1	0	[NH3+]c1nc2ccc(OC(F)(F)F)cc2s1,Nc1[nH+]c2ccc(OC(F)(F)F)cc2s1	Nc1nc2ccc(OC(F)(F)F)cc2s1	mol17471	Nc1nc2ccc(OC(F)(F)F)cc2s1
9.5	Baltruschat ChEMBL	0	-1	C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc(O)c(O)c1,C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c([O-])c1,C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc([O-])c(O)c1	C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc([O-])c(O)c1,C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c([O-])c1,C[C@@H](CCc1ccc(O)cc1)[NH2+]CCc1ccc([O-])c([O-])c1,C[C@@H](CCc1ccc([O-])cc1)NCCc1ccc(O)c(O)c1,C[C@@H](CCc1ccc([O-])cc1)[NH2+]CCc1ccc(O)c([O-])c1,C[C@@H](CCc1ccc(O)cc1)NCCc1ccc([O-])c(O)c1	mol17472	CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
8.8	Baltruschat ChEMBL	1	0	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@H]2C,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C	mol17473	CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
10.2	Baltruschat ChEMBL	1	0	COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCC[NH+]2C)cc1	COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCCN2C)cc1	mol17474	COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
8.34	Baltruschat ChEMBL	1	0	COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCC[NH+]2C)cc1	COc1ccc(C(=O)Nc2ccccc2CC[C@@H]2CCCCN2C)cc1	mol17474	COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1	mol17476	CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1
10.2	Baltruschat ChEMBL	1	0	C[C@@H]1CCC[C@H](C)[NH+]1CCC[C@@](O)(c1ccccc1)c1ccccn1,C[C@@H]1CCC[C@H](C)N1CCC[C@@](O)(c1ccccc1)c1cccc[nH+]1	C[C@@H]1CCC[C@H](C)N1CCC[C@@](O)(c1ccccc1)c1ccccn1	mol17477	CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
3.7	Baltruschat ChEMBL	0	-1	C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	C[C@H](C[S-])C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-]	mol17478	C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
6.2	Baltruschat ChEMBL	1	0	Nc1nc2nc(N)c(-c3ccccc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2[nH+]1,Nc1nc([NH3+])c2nc(-c3ccccc3)c(N)nc2n1,Nc1nc(N)c2[nH+]c(-c3ccccc3)c(N)nc2n1,Nc1nc(N)c2nc(-c3ccccc3)c([NH3+])nc2n1,Nc1nc(N)c2nc(-c3ccccc3)c(N)[nH+]c2n1,Nc1nc2nc([NH3+])nc(N)c2nc1-c1ccccc1	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	mol17481	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
8.2	Baltruschat ChEMBL	1	0	C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21	CNCCCC1c2ccccc2C=Cc2ccccc21	mol17482	CNCCCC1c2ccccc2C=Cc2ccccc21
7.8	Baltruschat ChEMBL	1	0	O=C(NCC[NH2+]C[C@H](O)COc1ccc(O)cc1)N1CCOCC1	O=C(NCCNC[C@H](O)COc1ccc(O)cc1)N1CCOCC1,O=C(NCC[NH2+]C[C@H](O)COc1ccc([O-])cc1)N1CCOCC1	mol17483	O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
5.2	Baltruschat ChEMBL	1	0	Nc1cc(-c2cc[nH+]cc2)c[nH]c1=O,[NH3+]c1cc(-c2ccncc2)c[nH]c1=O	Nc1cc(-c2ccncc2)c[nH]c1=O	mol17484	Nc1cc(-c2ccncc2)c[nH]c1=O
8.1	Baltruschat ChEMBL	1	0	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
14.42	Baltruschat ChEMBL	-1	-2	O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	O=C1[CH-]C[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1[CH-]C[C@@]2([O-])[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2([O-])[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C-]1O5,O=C1[CH-]C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C-]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C-]1O5,O=C1CC[C@@]2([O-])[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
9.93	AttenGpKa training set	0	-1	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
8.38	AttenGpKa training set	1	0	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,O=C1CC[C@@]2(O)[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5	mol17485	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
4.8	Baltruschat ChEMBL	1	0	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	mol17486	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
2.8	Baltruschat ChEMBL	0	-1	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,Cc1o[nH+]c(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	mol17487	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
11.0	Baltruschat ChEMBL	0	-1	CCCN[C@H]1CCc2nc(N)sc2C1	CCCN[C@H]1CCc2nc([NH-])sc2C1	mol17489	CCCNC1CCc2nc(N)sc2C1
10.0	Baltruschat ChEMBL	1	0	CC[NH2+][C@@H](C)Cc1cccc(C(F)(F)F)c1	CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	mol17490	CCNC(C)Cc1cccc(C(F)(F)F)c1
9.1	AttenGpKa training set	1	0	CC[NH2+][C@@H](C)Cc1cccc(C(F)(F)F)c1	CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	mol17490	CCNC(C)Cc1cccc(C(F)(F)F)c1
8.8	Baltruschat ChEMBL	1	0	O[C@@](CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1	O[C@@](CCN1CCCC1)(c1ccccc1)C1CCCCC1	mol17492	OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
9.2	Baltruschat ChEMBL	1	0	CCC(C)(C)[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	CCC(C)(C)NC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1	mol17495	CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1
9.0	Baltruschat ChEMBL	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
14.3	Baltruschat ChEMBL	0	-1	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	CCc1cccc2cc([C-](O)CNC(C)(C)C)oc12,CCc1cccc2cc([C@H]([O-])CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
8.9	Baltruschat ChEMBL	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
8.97000026702881	QSARToolbox	1	0	CCc1cccc2cc([C@H](O)C[NH2+]C(C)(C)C)oc12	CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12	mol17496	CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
9.2	Baltruschat ChEMBL	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1	CC(C)[NH2+]C[C@H](O)COc1ccc([O-])cc1,CC(C)NC[C@H](O)COc1ccc(O)cc1	mol17497	CC(C)NC[C@H](O)COc1ccc(O)cc1
6.5	Baltruschat ChEMBL	1	0	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[NH+]3[C@@H]1O,CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4[NH+](C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	mol17498	CCC1C2CC3C4N(C)c5ccccc5C45CC(C2[C@H]5O)N3C1O
9.2	Baltruschat ChEMBL	1	0	C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	mol17499	CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
9.3	Baltruschat ChEMBL	0	-1	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
7.96	AttenGpKa training set	1	0	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
9.52	AttenGpKa training set	0	-1	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc(O)c1,C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc(O)cc(O)c1,C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
10.97	AttenGpKa training set	-2	-3	C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc([O-])c1,C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1,C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc(O)c1	C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc([O-])c1	mol17500	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
2.8	Baltruschat ChEMBL	0	-1	O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12315	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2.585	AttenGpKa training set	0	-1	O=C1C(CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CC[S@@+]([O-])c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12315	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
6.8	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1	CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol17501	CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
7.0	Baltruschat ChEMBL	1	0	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc([NH2+]S(C)(=O)=O)cc1,CN(CCOc1ccc([NH2+]S(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	mol17503	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
10.3	Baltruschat ChEMBL	1	0	c1ccc(C2(c3ccccc3)C[C@H]2C2=[NH+]CCN2)cc1	c1ccc(C2(c3ccccc3)C[C@H]2C2=NCCN2)cc1	mol17504	c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
6.2	Baltruschat ChEMBL	1	0	CCOC(=O)c1[nH+]cn2c1CN(C)C(=O)c1cc(F)ccc1-2	CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2	mol17505	CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
7.7	Baltruschat ChEMBL	1	0	O=C(NC1CC[NH+](CCc2c[nH]c3ccccc23)CC1)c1ccccc1	O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1	mol17506	O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
9.2	Baltruschat ChEMBL	0	-1	CC[NH+]1CCC[C@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC	CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Cl)cc(Cl)c1OC	mol17507	CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
9.0	Baltruschat ChEMBL	1	0	C[C@@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1	C[C@@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,C[C@@H]([NH2+]CCc1ccc([O-])cc1)[C@H](O)c1ccc(O)cc1,C[C@@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc([O-])cc1	mol17511	CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
8.1	Baltruschat ChEMBL	1	0	OCC[NH+]1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,OCCN1CC[NH+](CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1	OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1	mol17512	OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1
5.8	Baltruschat ChEMBL	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
6.05	Baltruschat ChEMBL	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
5.80000019073486	QSARToolbox	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
1.67	AttenGpKa training set	1	0	Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]o1,Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
5.51	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1	mol17513	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
9.3	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2=O	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O	mol17514	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O
7.6	Baltruschat ChEMBL	1	0	""	""	mol17515	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
7.55	Baltruschat ChEMBL	1	0	""	""	mol17515	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
7.75	Baltruschat ChEMBL	1	0	""	""	mol17515	CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
4.3	Baltruschat ChEMBL	0	-1	[NH3+]c1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1	Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1	mol17516	Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
7.8	Baltruschat ChEMBL	1	0	N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccc(O)cc1	N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccc([O-])cc1,N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(O)cc1	mol17517	N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
8.7	Baltruschat ChEMBL	1	0	CC[C@@]1(c2cccc(O)c2)CCCC[NH+](C)C1	CC[C@@]1(c2cccc(O)c2)CCCCN(C)C1,CC[C@@]1(c2cccc([O-])c2)CCCC[NH+](C)C1	mol17518	CCC1(c2cccc(O)c2)CCCCN(C)C1
5.2	Baltruschat ChEMBL	1	0	Cc1[nH]c(=O)c(C#N)cc1-c1cc[nH+]cc1	Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1	mol17521	Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
9.41	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[NH+](CCCN(C)C)c1ccccc1S2,COc1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2	COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	mol17522	COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
9.29	Baltruschat ChEMBL	1	0	C[NH+](C)CCCN1c2ccccc2Sc2ccc(C#N)cc21,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C#N)cc21	CN(C)CCCN1c2ccccc2Sc2ccc(C#N)cc21	mol17523	CN(C)CCCN1c2ccccc2Sc2ccc(C#N)cc21
8.1	Baltruschat ChEMBL	1	0	CN1CCN(CCC[NH+]2c3ccccc3Sc3ccccc32)CC1,CN1CC[NH+](CCCN2c3ccccc3Sc3ccccc32)CC1,C[NH+]1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1	CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1	mol17524	CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
8.1	Baltruschat ChEMBL	1	0	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CCN(C)CC1)c1ccccc1S2	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2	mol17525	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
3.57999992370605	QSARToolbox	2	1	CCCC(=O)c1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCCC(=O)c1ccc2c(c1)[NH+](CCCN1CCN(C)CC1)c1ccccc1S2	mol17525	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
8.0	Baltruschat ChEMBL	1	0	C[C@@H](CN1CCN(CCOCCO)CC1)C[NH+]1c2ccccc2Sc2ccccc21,C[C@@H](CN1CC[NH+](CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21,C[C@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(CCOCCO)CC1	C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21	mol17526	CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
8.05	Baltruschat ChEMBL	1	0	COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1,COc1ccccc1[NH+]1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1	COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1	mol17528	COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
7.78	Baltruschat ChEMBL	1	0	COc1ccccc1[NH+]1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1,COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3nonc3c2)CC1,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3no[nH+]c3c2)CC1,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3[nH+]onc3c2)CC1	COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1	mol17529	COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
7.53	Baltruschat ChEMBL	1	0	COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1,COc1ccccc1[NH+]1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1,COc1ccccc1N1CC[NH+](CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1	COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1	mol17530	COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
7.43	Baltruschat ChEMBL	1	0	COc1ccccc1N1CCN(CCCNC(=O)c2ccc3no[nH+]c3c2)CC1,COc1ccccc1N1CCN(CCCNC(=O)c2ccc3[nH+]onc3c2)CC1,COc1ccccc1N1CC[NH+](CCCNC(=O)c2ccc3nonc3c2)CC1,COc1ccccc1[NH+]1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1	COc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1	mol17531	COc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1
7.59	Baltruschat ChEMBL	1	0	COc1cccc([NH+]2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1,COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1,COc1cccc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1	COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1	mol17532	COc1cccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
7.44	Baltruschat ChEMBL	1	0	COc1cccc(N2CC[NH+](CCCCNC(=O)c3ccc4nonc4c3)CC2)c1,COc1cccc([NH+]2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1,COc1cccc(N2CCN(CCCCNC(=O)c3ccc4no[nH+]c4c3)CC2)c1,COc1cccc(N2CCN(CCCCNC(=O)c3ccc4[nH+]onc4c3)CC2)c1	COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1	mol17533	COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
7.64	Baltruschat ChEMBL	1	0	COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1,COc1ccc([NH+]2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1,COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)cc1	COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1	mol17534	COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1
7.51	Baltruschat ChEMBL	1	0	COc1ccc(N2CCN(CCCCNC(=O)c3ccc4no[nH+]c4c3)CC2)cc1,COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1,COc1ccc([NH+]2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1,COc1ccc(N2CCN(CCCCNC(=O)c3ccc4[nH+]onc4c3)CC2)cc1	COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1	mol17535	COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1
7.74	Baltruschat ChEMBL	1	0	O=C(NCCCCN1CC[NH+](c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1,O=C(NCCCC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1,O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2cc[nH+]c2)cc1	O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1	mol17536	O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1
7.78	Baltruschat ChEMBL	1	0	O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2no[nH+]c2c1,O=C(NCCCCN1CC[NH+](c2ccccc2OCCF)CC1)c1ccc2nonc2c1,O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2[nH+]onc2c1,O=C(NCCCC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1	O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1	mol17537	O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1
7.56	Baltruschat ChEMBL	1	0	O=C(NCCCCN1CC[NH+](c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1,O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2cc[nH+]c2)cc1,O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1	O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1	mol17538	O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1
7.47	Baltruschat ChEMBL	1	0	O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2[nH+]onc2c1,O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2no[nH+]c2c1,O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1,O=C(NCCCCN1CC[NH+](c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1	O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1	mol17539	O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1
7.52	Baltruschat ChEMBL	1	0	COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4cc[nH+]c4)cc3)CC2)c1,COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1,COc1cc(F)cc([NH+]2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1	COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1	mol17540	COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1
7.34	Baltruschat ChEMBL	1	0	COc1cc(F)cc(N2CC[NH+](CCCCNC(=O)c3ccc4nonc4c3)CC2)c1,COc1cc(F)cc([NH+]2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1,COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4[nH+]onc4c3)CC2)c1,COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4no[nH+]c4c3)CC2)c1	COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1	mol17541	COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
5.9	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1	O=S(=O)([N-]c1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1	mol17542	O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
5.3	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1	O=S(=O)([N-]c1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1	mol17543	O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
4.7	Baltruschat ChEMBL	0	-1	Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1	Cn1nnnc1Cc1ncc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	mol17544	Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
7.76	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(F)ccc3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(F)ccc3[nH+]c12	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3[nH+]c12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(F)ccc3nc12	mol17545	CN(C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3nc12
7.11	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3[nH+]c12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(F)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(F)c3nc12	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(F)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3[nH+]c12	mol17546	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12
7.27	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(-c4ccccc4)ccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(-c4ccccc4)ccc3nc12	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(-c4ccccc4)ccc3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3[nH+]c12	mol17547	CN(C)CCNC(=O)c1cccc2c(N)c3cc(-c4ccccc4)ccc3nc12
5.15	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(S(C)(=O)=O)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(S(C)(=O)=O)c3nc12	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(S(C)(=O)=O)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3[nH+]c12	mol17548	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3nc12
6.93	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(S(C)(=O)=O)ccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(S(C)(=O)=O)ccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3[nH+]c12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(S(C)(=O)=O)ccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3nc12	mol17549	CN(C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3nc12
5.0	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C#N)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C#N)c3nc12	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C#N)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3[nH+]c12	mol17550	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C#N)c3nc12
7.48	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(Cl)ccc3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(Cl)ccc3[nH+]c12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(Cl)ccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cc(Cl)ccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(Cl)ccc3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(Cl)ccc3nc12	mol17551	CN(C)CCNC(=O)c1cccc2c(N)c3cc(Cl)ccc3nc12
6.56	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Br)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12	mol17552	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3nc12
6.59	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc([N+](=O)[O-])c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc([N+](=O)[O-])c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc([N+](=O)[O-])c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3[nH+]c12	mol17553	CN(C)CCNC(=O)c1cccc2c(N)c3cccc([N+](=O)[O-])c3nc12
5.89	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C(F)(F)F)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C(F)(F)F)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(C(F)(F)F)c3nc12	mol17554	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(C(F)(F)F)c3nc12
7.74	Baltruschat ChEMBL	2	1	COc1ccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3c(N)c2c1,COc1ccc2nc3c(C(=O)NCC[NH+](C)C)cccc3c([NH3+])c2c1,COc1ccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3c([NH3+])c2c1	COc1ccc2nc3c(C(=O)NCC[NH+](C)C)cccc3c(N)c2c1,COc1ccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3c(N)c2c1,COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c([NH3+])c2c1	mol17555	COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c2c1
7.46	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc([NH3+])cc4)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc(N)cc4)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc([NH3+])cc4)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc([NH3+])cc4)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc(N)cc4)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc([NH3+])cc4)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3[nH+]c12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc(N)cc4)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3nc12	mol17556	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3nc12
6.87	Baltruschat ChEMBL	2	1	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Cl)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Cl)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(Cl)c3nc12	mol17557	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(Cl)c3nc12
8.01	Baltruschat ChEMBL	1	0	Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3[nH+]c12,Cc1cccc2c([NH3+])c3cccc(C(=O)NCCN(C)C)c3nc12,Cc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3nc12	Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12	mol17558	Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12
7.8	Baltruschat ChEMBL	2	1	COc1cccc2c([NH3+])c3cccc(C(=O)NCCN(C)C)c3[nH+]c12,COc1cccc2c([NH3+])c3cccc(C(=O)NCC[NH+](C)C)c3nc12,COc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3[nH+]c12	COc1cccc2c([NH3+])c3cccc(C(=O)NCCN(C)C)c3nc12,COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3[nH+]c12,COc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3nc12	mol17559	COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12
7.41	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([NH3+])c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc([NH3+])c3nc12,CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(N)c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(N)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc([NH3+])c3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3[nH+]c12	CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(N)c3nc12,C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3nc12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3[nH+]c12,CN(C)CCNC(=O)c1cccc2c(N)c3cccc([NH3+])c3nc12	mol17560	CN(C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3nc12
9.9	Baltruschat ChEMBL	-1	-2	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
10.14	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@@H](C(=O)O)C(C)(C)[S-]	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
3.3	AttenGpKa training set	0	-1	CC(=O)N[C@@H](C(=O)O)C(C)(C)S	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S,CC(=O)N[C@@H](C(=O)O)C(C)(C)[S-]	mol17562	CC(=O)NC(C(=O)O)C(C)(C)S
7.2	Baltruschat ChEMBL	1	0	Cc1nc([NH+]2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2[nH+]1,Cc1nc2c(nc(-c3ccccc3Cl)n2C2CCOCC2)c(N2CCN(C)CC2)[nH+]1,Cc1nc(N2CC[NH+](C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,Cc1nc(N2CCN(C)CC2)c2[nH+]c(-c3ccccc3Cl)n(C3CCOCC3)c2n1	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1	mol17563	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
7.5	Baltruschat ChEMBL	1	0	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2[nH+]1,Cc1nc2c(nc(-c3ccccc3Cl)n2[C@H](C)CO)c(N2CCN(C)CC2)[nH+]1,Cc1nc(N2CCN(C)CC2)c2[nH+]c(-c3ccccc3Cl)n([C@H](C)CO)c2n1,Cc1nc([NH+]2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1,Cc1nc(N2CC[NH+](C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1	mol17564	Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1
6.3	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1cccc2oc(-c3ccccc3)[nH+]c12,O=C(O)Cc1cccc2oc(-c3ccccc3)nc12	O=C([O-])Cc1cccc2oc(-c3ccccc3)nc12	mol17565	O=C(O)Cc1cccc2oc(-c3ccccc3)nc12
6.1	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1cccc2oc(-c3ccc(Cl)cc3)[nH+]c12,O=C(O)Cc1cccc2oc(-c3ccc(Cl)cc3)nc12	O=C([O-])Cc1cccc2oc(-c3ccc(Cl)cc3)nc12	mol17566	O=C(O)Cc1cccc2oc(-c3ccc(Cl)cc3)nc12
6.2	Baltruschat ChEMBL	0	-1	C[C@@H](C(=O)[O-])c1cccc2[nH+]c(-c3ccccc3)oc12,C[C@@H](C(=O)O)c1cccc2nc(-c3ccccc3)oc12	C[C@@H](C(=O)[O-])c1cccc2nc(-c3ccccc3)oc12	mol17567	CC(C(=O)O)c1cccc2nc(-c3ccccc3)oc12
6.25	Baltruschat ChEMBL	0	-1	C[C@H](C(=O)O)c1cccc2nc(-c3ccc(Cl)cc3)oc12,C[C@H](C(=O)[O-])c1cccc2[nH+]c(-c3ccc(Cl)cc3)oc12	C[C@H](C(=O)[O-])c1cccc2nc(-c3ccc(Cl)cc3)oc12	mol17568	CC(C(=O)O)c1cccc2nc(-c3ccc(Cl)cc3)oc12
6.2	Baltruschat ChEMBL	0	-1	Cc1ccc(-c2nc3cccc([C@H](C)C(=O)O)c3o2)cc1,Cc1ccc(-c2[nH+]c3cccc([C@H](C)C(=O)[O-])c3o2)cc1	Cc1ccc(-c2nc3cccc([C@H](C)C(=O)[O-])c3o2)cc1	mol17569	Cc1ccc(-c2nc3cccc(C(C)C(=O)O)c3o2)cc1
4.4	Baltruschat ChEMBL	0	-1	O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1	O=C([O-])/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1,O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc([O-])ccc23)cc1	mol17572	O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
7.7	Baltruschat ChEMBL	-1	-2	O=C([O-])/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1,O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc([O-])ccc23)cc1	O=C([O-])/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc([O-])ccc23)cc1	mol17572	O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
3.9	Baltruschat ChEMBL	0	-1	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc([O-])cc2oc1=O,Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O	mol17573	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
7.1	Baltruschat ChEMBL	-1	-2	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc([O-])cc2oc1=O,Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc([O-])cc2oc1=O	mol17573	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
8.4	Baltruschat ChEMBL	1	0	Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=[NH2+])NC3CCS(=O)(=O)CC3)cc2c1=O	Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O	mol17574	Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
5.75	Baltruschat ChEMBL	0	-1	[O-]c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)[nH+]2)ncc1F,Oc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F,[O-]c1nc(-c2cc(-c3cco[nH+]3)n(Cc3ccccc3F)n2)ncc1F,[O-]c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH+]cc1F	[O-]c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F	mol17575	Oc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
3.1	Baltruschat ChEMBL	0	-1	CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1	mol17580	CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
0.0	Baltruschat ChEMBL	1	0	CCc1ccc(C(=O)NN(C(=[OH+])c2cc(C)cc(C)c2)C(C)(C)C)cc1,CCc1ccc(C(=[OH+])NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	mol17583	CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
0.0	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NN(C(=[OH+])c2cc(C)cc(C)c2)C(C)(C)C)c1C,COc1cccc(C(=[OH+])NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C	COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C	mol17585	COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
0.0	Baltruschat ChEMBL	1	0	CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)[nH+]1,CCOP(=S)(OCC)Oc1cc(C)[nH+]c(C(C)C)n1	CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1	mol17587	CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
0.0	Baltruschat ChEMBL	1	0	CC(C)(C)N(NC(=[OH+])c1ccc(Cl)cc1)C(=O)c1ccccc1,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=[OH+])c1ccccc1	CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1	mol17589	CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
0.0	Baltruschat ChEMBL	1	0	CC[C@@H](C)c1ccccc1OC(=[OH+])NC	CC[C@@H](C)c1ccccc1OC(=O)NC	mol17590	CCC(C)c1ccccc1OC(=O)NC
0.0	Baltruschat ChEMBL	1	0	Cc1cc(C)cc(C(=[OH+])N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,Cc1cc(C)cc(C(=O)N(NC(=[OH+])c2ccc3c(c2C)CCCO3)C(C)(C)C)c1	Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1	mol17591	Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1
0.0	Baltruschat ChEMBL	1	0	COc1[nH+]n(CSP(=S)(OC)OC)c(=O)s1	COc1nn(CSP(=S)(OC)OC)c(=O)s1	mol17593	COc1nn(CSP(=S)(OC)OC)c(=O)s1
0.0	Baltruschat ChEMBL	1	0	CC(C)(C)N(NC(=O)c1ccccc1)C(=[OH+])c1ccccc1,CC(C)(C)N(NC(=[OH+])c1ccccc1)C(=O)c1ccccc1	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1	mol17594	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
0.0	Baltruschat ChEMBL	2	1	O=[N+]([O-])/[NH+]=C1\NCCN1Cc1ccc(Cl)[nH+]c1	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)[nH+]c1,O=[N+]([O-])/[NH+]=C1\NCCN1Cc1ccc(Cl)nc1	mol17601	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
11.1199998855591	QSARToolbox	0	-1	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1	O=[N+]([O-])/N=C1\[N-]CCN1Cc1ccc(Cl)nc1	mol17601	O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
9.2	Baltruschat ChEMBL	1	0	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	mol17602	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
9.8	Baltruschat ChEMBL	1	0	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	mol17602	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
9.09	Baltruschat ChEMBL	1	0	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC	mol17603	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC
9.44	Baltruschat ChEMBL	1	0	COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	mol17604	COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
6.01	Baltruschat ChEMBL	2	1	COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC	COCCCCc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC,COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC[NH+]2CCOCC2)C(C)C)C(C)C)ccc1OC	mol17605	COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC
9.4	Baltruschat ChEMBL	1	0	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC	mol17606	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
5.7	Baltruschat ChEMBL	2	1	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H]([OH2+])C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=[OH+])NCCC(=[OH+])N(C)C)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCC(=[OH+])N(C)C)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]([OH2+])C[C@H](C(=O)NCCC(=[OH+])N(C)C)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=[OH+])NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]([OH2+])C[C@H](C(=[OH+])NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC	COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC	mol17606	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
9.86	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(OCCC[NH+]4CCCCC4)ccc3c2)CC1	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1	mol17607	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
9.8	Baltruschat ChEMBL	1	0	CC(C)C[NH+]1CCC(Oc2ccc3cc(C(=O)N4CCC(C)CC4)ccc3c2)CC1	CC(C)CN1CCC(Oc2ccc3cc(C(=O)N4CCC(C)CC4)ccc3c2)CC1	mol17608	CC(C)CN1CCC(Oc2ccc3cc(C(=O)N4CCC(C)CC4)ccc3c2)CC1
9.9	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(OCC[C@H]4CCC[NH+]4C)ccc3c2)CC1	CC1CCN(C(=O)c2ccc3cc(OCC[C@H]4CCCN4C)ccc3c2)CC1	mol17609	CC1CCN(C(=O)c2ccc3cc(OCCC4CCCN4C)ccc3c2)CC1
9.4	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(O[C@@H]4CC[NH+](C(C)C)C4)ccc3c2)CC1	CC1CCN(C(=O)c2ccc3cc(O[C@@H]4CCN(C(C)C)C4)ccc3c2)CC1	mol17610	CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)C4)ccc3c2)CC1
9.6	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(OC4CC[NH+](C(C)C)CC4)ccc3c2)CC1	CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1	mol17611	CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1
7.8	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(OCCC[NH+]4CCOCC4)ccc3c2)CC1	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCOCC4)ccc3c2)CC1	mol17612	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCOCC4)ccc3c2)CC1
9.6	Baltruschat ChEMBL	1	0	O=C(c1ccc2cc(OCCC[NH+]3CCCCC3)ccc2c1)N1CCC(CO)CC1	O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2c1)N1CCC(CO)CC1	mol17613	O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2c1)N1CCC(CO)CC1
9.57	Baltruschat ChEMBL	1	0	COC1CCN(C(=O)c2ccc3cc(OCCC[NH+]4CCCCC4)ccc3c2)CC1	COC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1	mol17614	COC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1
9.71	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3cc(C(=O)N4CCC[C@H]4C)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC[C@H]4C)ccc3c2)CC1	mol17615	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCCC4C)ccc3c2)CC1
9.6	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3cc(C(=O)N4CCC(CO)CC4)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC(CO)CC4)ccc3c2)CC1	mol17616	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC(CO)CC4)ccc3c2)CC1
9.4	Baltruschat ChEMBL	1	0	COC1CCN(C(=O)c2ccc3cc(OC4CC[NH+](C(C)C)CC4)ccc3c2)CC1	COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1	mol17617	COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1
9.3	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1	mol17618	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1
9.7	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3[nH+]2)CC1,CC1CCN(C(=O)c2ccc3cc(OCCC[NH+]4CCCCC4)ccc3n2)CC1	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3n2)CC1	mol17619	CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3n2)CC1
9.5	Baltruschat ChEMBL	1	0	COC1CCN(C(=O)c2ccc3cc(OC4CC[NH+](C(C)C)CC4)ccc3n2)CC1,COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3[nH+]2)CC1	COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3n2)CC1	mol17620	COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3n2)CC1
9.5	Baltruschat ChEMBL	1	0	CC(C)N1CCC(Oc2ccc3[nH+]c(C(=O)N4CCOCC4)ccc3c2)CC1,CC(C)[NH+]1CCC(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)CC1	mol17621	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)CC1
9.4	Baltruschat ChEMBL	1	0	O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2[nH+]1)N1CCC1,O=C(c1ccc2cc(OCCC[NH+]3CCCCC3)ccc2n1)N1CCC1	O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2n1)N1CCC1	mol17622	O=C(c1ccc2cc(OCCCN3CCCCC3)ccc2n1)N1CCC1
9.5	Baltruschat ChEMBL	1	0	CC(C)N1CCC(Oc2ccc3[nH+]c(C(=O)N4CCC4)ccc3c2)CC1,CC(C)[NH+]1CCC(Oc2ccc3nc(C(=O)N4CCC4)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC4)ccc3c2)CC1	mol17623	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC4)ccc3c2)CC1
9.5	Baltruschat ChEMBL	1	0	CC(C)N1CCC(Oc2ccc3[nH+]c(C(=O)N4CCC[C@H]4C#N)ccc3c2)CC1,CC(C)[NH+]1CCC(Oc2ccc3nc(C(=O)N4CCC[C@H]4C#N)ccc3c2)CC1	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC[C@H]4C#N)ccc3c2)CC1	mol17624	CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC[C@H]4C#N)ccc3c2)CC1
8.97	Baltruschat ChEMBL	1	0	CC(C)[NH+]1[C@@H]2C[C@H](Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2,CC(C)N1[C@@H]2C[C@H](Oc3ccc4[nH+]c(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2	CC(C)N1[C@@H]2C[C@H](Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2	mol17625	CC(C)N1[C@@H]2CC(Oc3ccc4nc(C(=O)N5CCOCC5)ccc4c3)CC[C@H]1C2
8.1	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1	mol17626	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
8.2	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1	mol17626	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
7.8	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccc[nH+]3)c2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1	mol17627	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1
7.9	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccc[nH+]3)c2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1	mol17627	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CCCCC1
5.81	Baltruschat ChEMBL	1	0	C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12	C[C@]12N[C@H](Cc3ccccc31)c1ccccc12	mol17628	C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
8.8	Baltruschat ChEMBL	1	0	Oc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1	[O-]c1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1	mol17630	Oc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1
8.6	Baltruschat ChEMBL	1	0	Oc1cccc2c1[C@@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1	[O-]c1cccc2c1[C@@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1	mol17631	Oc1cccc2c1C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1
4.88	Baltruschat ChEMBL	1	0	Oc1ccc[n+]2c1[C@H]1c3ccccc3[C@@H]2CC1(c1ccoc1)c1ccoc1	[O-]c1ccc[n+]2c1[C@H]1c3ccccc3[C@@H]2CC1(c1ccoc1)c1ccoc1	mol17633	Oc1ccc[n+]2c1C1c3ccccc3C2CC1(c1ccoc1)c1ccoc1
8.1	Baltruschat ChEMBL	0	-1	CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1,CN(C)c1ccc(C(=O)N/[NH+]=C/c2ccc(C(=O)N[O-])cc2)cc1,C[NH+](C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)N[O-])cc2)cc1	CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)N[O-])cc2)cc1,CN(C)c1ccc(C(=O)[N-]/N=C/c2ccc(C(=O)NO)cc2)cc1	mol17635	CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
8.1	Baltruschat ChEMBL	0	-1	CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1,CN(/N=C/c1ccc(C(=O)N[O-])cc1)C(=O)c1ccc([NH+](C)C)cc1,CN(/[NH+]=C/c1ccc(C(=O)N[O-])cc1)C(=O)c1ccc(N(C)C)cc1	CN(/N=C/c1ccc(C(=O)N[O-])cc1)C(=O)c1ccc(N(C)C)cc1	mol17636	CN(/N=C/c1ccc(C(=O)NO)cc1)C(=O)c1ccc(N(C)C)cc1
6.7	Baltruschat ChEMBL	1	0	CC[C@H](c1ccccc1)[NH+](CC)c1ccc(O)cn1,CC[C@H](c1ccccc1)N(CC)c1ccc(O)c[nH+]1,CC[C@H](c1ccccc1)[NH+](CC)c1ccc([O-])c[nH+]1	CC[C@H](c1ccccc1)[NH+](CC)c1ccc([O-])cn1,CC[C@H](c1ccccc1)N(CC)c1ccc(O)cn1,CC[C@H](c1ccccc1)N(CC)c1ccc([O-])c[nH+]1	mol17637	CCC(c1ccccc1)N(CC)c1ccc(O)cn1
3.9	Baltruschat ChEMBL	1	0	CCN(Cc1ccccc1)c1[nH+]cc([O-])c[nH+]1,CCN(Cc1ccccc1)c1ncc(O)c[nH+]1,CC[NH+](Cc1ccccc1)c1ncc(O)cn1,CC[NH+](Cc1ccccc1)c1ncc([O-])c[nH+]1	CC[NH+](Cc1ccccc1)c1ncc([O-])cn1,CCN(Cc1ccccc1)c1ncc(O)cn1,CCN(Cc1ccccc1)c1ncc([O-])c[nH+]1	mol17638	CCN(Cc1ccccc1)c1ncc(O)cn1
3.9	Baltruschat ChEMBL	1	0	CC[C@@H](c1ccccc1)N(CC)c1ncc(O)c[nH+]1,CC[C@@H](c1ccccc1)N(CC)c1[nH+]cc([O-])c[nH+]1,CC[C@@H](c1ccccc1)[NH+](CC)c1ncc(O)cn1,CC[C@@H](c1ccccc1)[NH+](CC)c1ncc([O-])c[nH+]1	CC[C@@H](c1ccccc1)N(CC)c1ncc(O)cn1,CC[C@@H](c1ccccc1)[NH+](CC)c1ncc([O-])cn1,CC[C@@H](c1ccccc1)N(CC)c1ncc([O-])c[nH+]1	mol17639	CCC(c1ccccc1)N(CC)c1ncc(O)cn1
6.7	Baltruschat ChEMBL	0	-1	CCN(Cc1ccccc1)c1ccc(O)cn1,CC[NH+](Cc1ccccc1)c1ccc([O-])cn1,CCN(Cc1ccccc1)c1ccc([O-])c[nH+]1	CCN(Cc1ccccc1)c1ccc([O-])cn1	mol17640	CCN(Cc1ccccc1)c1ccc(O)cn1
7.3	Baltruschat ChEMBL	1	0	O=S(=O)(c1ccccc1)C1CC[NH+](CCc2ccc(F)cc2F)CC1	O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1	mol17641	O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
6.3	Baltruschat ChEMBL	1	0	O=S(=O)(c1ccc(F)cc1)C1(F)CC[NH+](CCc2ccc(F)cc2F)CC1	O=S(=O)(c1ccc(F)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1	mol17642	O=S(=O)(c1ccc(F)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
7.2	Baltruschat ChEMBL	1	0	O=S(=O)(c1ccc(F)cc1)C1CC[NH+](CCc2ccc(F)cc2F)CC1	O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1	mol17643	O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
6.4	Baltruschat ChEMBL	1	0	N#Cc1ccc(S(=O)(=O)C2(F)CC[NH+](CCc3ccc(F)cc3F)CC2)cc1	N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1	mol17644	N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1
6.3	Baltruschat ChEMBL	1	0	O=C(C[NH+]1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F	O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F	mol17645	O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1F
1.74	Baltruschat ChEMBL	3	2	C[NH+](C)CCNC(=[OH+])C1=[NH+]c2cccc3cccc(c23)N1	C[NH+](C)CCNC(=O)C1=[NH+]c2cccc3cccc(c23)N1	mol17646	CN(C)CCNC(=O)C1=Nc2cccc3cccc(c23)N1
5.1	Baltruschat ChEMBL	2	1	C[NH+](C)CCCN1C=[NH+]c2cccc3cccc1c23	C[NH+](C)CCCN1C=Nc2cccc3cccc1c23,CN(C)CCCN1C=[NH+]c2cccc3cccc1c23	mol17647	CN(C)CCCN1C=Nc2cccc3cccc1c23
2.66	Baltruschat ChEMBL	2	1	C[NH+](C)CCSC1=[NH+]c2cccc3cccc(c23)N1	CN(C)CCSC1=[NH+]c2cccc3cccc(c23)N1,C[NH+](C)CCSC1=Nc2cccc3cccc(c23)N1	mol17648	CN(C)CCSC1=Nc2cccc3cccc(c23)N1
4.36	Baltruschat ChEMBL	1	0	Nc1ccc([NH3+])c([N+](=O)[O-])c1,Nc1ccc([NH3+])cc1[N+](=O)[O-]	Nc1ccc(N)c([N+](=O)[O-])c1	mol17649	Nc1ccc(N)c([N+](=O)[O-])c1
2.36999988555908	QSARToolbox	1	0	Nc1ccc([NH3+])c([N+](=O)[O-])c1,Nc1ccc([NH3+])cc1[N+](=O)[O-]	Nc1ccc(N)c([N+](=O)[O-])c1	mol17649	Nc1ccc(N)c([N+](=O)[O-])c1
3.94	Baltruschat ChEMBL	1	0	O=C(OCc1ccccc1)c1ccc[nH+]c1	O=C(OCc1ccccc1)c1cccnc1	mol17650	O=C(OCc1ccccc1)c1cccnc1
3.98	Baltruschat ChEMBL	1	0	Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)c[nH+]2)n1,Cc1nc(NC2CCCC2)sc1-c1ccnc([NH2+]c2ccc(N3CCOCC3)cn2)n1,Cc1[nH+]c(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1,Cc1nc([NH2+]C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1,Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc([NH+]3CCOCC3)cn2)n1,Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)[nH+]1,Cc1nc(NC2CCCC2)sc1-c1cc[nH+]c(Nc2ccc(N3CCOCC3)cn2)n1	Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1	mol17652	Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1
4.2	Baltruschat ChEMBL	1	0	O=C(O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C(O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,O=C([O-])c1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1	O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=C([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C([O-])c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	mol17653	O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.17	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=C([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C([O-])c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=C([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol17653	O=C(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.42	Baltruschat ChEMBL	0	-1	O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	mol17654	O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.0	Baltruschat ChEMBL	0	-1	O=S(=O)(NC(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1	O=S(=O)([N-]C(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1	mol17655	O=S(=O)(NC(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
3.6	Baltruschat ChEMBL	2	1	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]n1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]n1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+][nH+]1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]n1	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n[nH+]1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1	mol17656	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1
3.5	Baltruschat ChEMBL	2	1	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1c[nH+]c(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc([NH+]2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]c1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1	mol17657	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
2.6	Baltruschat ChEMBL	2	1	O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc([NH+]2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]1	O=C(NS(=O)(=O)c1ccc([NH2+][C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc([NH+]2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)[nH+]1	mol17658	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1
4.5	Baltruschat ChEMBL	0	-1	COc1ccc(Cn2cc(C(=O)NS(C)(=O)=O)c(=O)c3c(F)ccc(F)c32)cc1	COc1ccc(Cn2cc(C(=O)[N-]S(C)(=O)=O)c(=O)c3c(F)ccc(F)c32)cc1	mol17659	COc1ccc(Cn2cc(C(=O)NS(C)(=O)=O)c(=O)c3c(F)ccc(F)c32)cc1
8.0	Baltruschat ChEMBL	0	-1	COc1ccc(Cn2cc(C(=O)NO)c(=O)c3c(F)ccc(F)c32)cc1	COc1ccc(Cn2cc(C(=O)N[O-])c(=O)c3c(F)ccc(F)c32)cc1	mol17660	COc1ccc(Cn2cc(C(=O)NO)c(=O)c3c(F)ccc(F)c32)cc1
8.0	Baltruschat ChEMBL	0	-1	COc1ccc(Cn2cc(C(=O)NC(C)=O)c(=O)c3c(F)ccc(F)c32)cc1	COc1ccc(Cn2cc(C(=O)[N-]C(C)=O)c(=O)c3c(F)ccc(F)c32)cc1	mol17661	COc1ccc(Cn2cc(C(=O)NC(C)=O)c(=O)c3c(F)ccc(F)c32)cc1
5.4	Baltruschat ChEMBL	0	-1	COc1ccc(Cn2cc(-c3nnn[nH]3)c(=O)c3c(F)ccc(F)c32)cc1	COc1ccc(Cn2cc(-c3nnn[n-]3)c(=O)c3c(F)ccc(F)c32)cc1	mol17662	COc1ccc(Cn2cc(-c3nnn[nH]3)c(=O)c3c(F)ccc(F)c32)cc1
6.0	Baltruschat ChEMBL	0	-1	COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1	COc1ccc(Cn2cc(C(=O)[O-])c(=O)c3c(F)ccc(F)c32)cc1	mol17663	COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
6.62	Baltruschat ChEMBL	2	1	[NH3+]CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1	NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol17665	NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.89	Baltruschat ChEMBL	2	1	NCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	mol17666	NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.91	Baltruschat ChEMBL	2	1	NCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	mol17667	NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.92	Baltruschat ChEMBL	2	1	NCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1	[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	mol17668	NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.92	Baltruschat ChEMBL	2	1	NCCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol17669	NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
5.25	Baltruschat ChEMBL	2	1	NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17670	NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.33	Baltruschat ChEMBL	2	1	NCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17671	NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.34	Baltruschat ChEMBL	2	1	[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17672	NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.36	Baltruschat ChEMBL	2	1	NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17673	NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.34	Baltruschat ChEMBL	2	1	[NH3+]CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	[NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	mol17674	NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.36	Baltruschat ChEMBL	2	1	NCCCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	NCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17675	NCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.35	Baltruschat ChEMBL	2	1	[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	NCCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17676	NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.58	Baltruschat ChEMBL	2	1	COc1cc([NH2+]S(=O)(=O)CCCCN)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12,COc1cc([NH2+]S(=O)(=O)CCCCN)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc([NH2+]S(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCCN)ccc1[NH2+]c1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc([NH2+]S(=O)(=O)CCCCN)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCCN)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	mol17677	COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
5.36	Baltruschat ChEMBL	2	1	CN(C)CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,C[NH+](C)CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CN(C)CCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,CN(C)CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,C[NH+](C)CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	CN(C)CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CN(C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,CN(C)CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17678	CN(C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
7.16	Baltruschat ChEMBL	2	1	CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCC[NH3+])cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccccc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3nc2c1	CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccccc3nc2c1	mol17679	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccccc3nc2c1
6.72	Baltruschat ChEMBL	2	1	C[n+]1c2ccccc2c(Nc2ccc([NH2+]S(=O)(=O)CCCCN)cc2)c2ccccc21,C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCC[NH3+])cc2)c2ccccc21,C[n+]1c2ccccc2c([NH2+]c2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21	mol17680	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN)cc2)c2ccccc21
5.44	Baltruschat ChEMBL	2	1	Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12,Cc1cccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12,Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc12,Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc12,Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12,Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12	Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12,Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12,Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12,Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc12	mol17681	Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12
5.52	Baltruschat ChEMBL	2	1	Cc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C,Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C,Cc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C,Cc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1C,Cc1ccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C,Cc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1C	Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1C,Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1C,Cc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C,Cc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C	mol17682	Cc1ccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc2c1C
6.9	Baltruschat ChEMBL	2	1	[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1	NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	mol17683	NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.91	Baltruschat ChEMBL	2	1	NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]CCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol17684	NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.7	Baltruschat ChEMBL	2	1	C[n+]1c2ccccc2c([NH2+]c2ccc(NS(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21,C[n+]1c2ccccc2c(Nc2ccc([NH2+]S(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21,C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCNC(=O)CC[NH3+])cc2)c2ccccc21	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21	mol17685	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCNC(=O)CCN)cc2)c2ccccc21
5.34	Baltruschat ChEMBL	2	1	NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	NCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	mol17686	NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.35	Baltruschat ChEMBL	2	1	[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,[NH3+]CCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17687	NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.26	Baltruschat ChEMBL	2	1	NC(=[NH2+])NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	N=C(N)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17688	N=C(N)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.34	Baltruschat ChEMBL	2	1	NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17689	N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.36	Baltruschat ChEMBL	2	1	NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17690	N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.36	Baltruschat ChEMBL	2	1	NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	N=C(N)NCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1	mol17691	N=C(N)NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
5.35	Baltruschat ChEMBL	2	1	N=C(N)NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	NC(=[NH2+])NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17692	N=C(N)NCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
6.91	Baltruschat ChEMBL	2	1	N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	mol17693	N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.33	Baltruschat ChEMBL	2	1	N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1	N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1,NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,N=C(N)NCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1	mol17694	N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1
6.69	Baltruschat ChEMBL	2	1	C[n+]1c2ccccc2c([NH2+]c2ccc(NS(=O)(=O)CCCCNC(=N)N)cc2)c2ccccc21,C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc2)c2ccccc21,C[n+]1c2ccccc2c(Nc2ccc([NH2+]S(=O)(=O)CCCCNC(=N)N)cc2)c2ccccc21	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCNC(=N)N)cc2)c2ccccc21	mol17695	C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCNC(=N)N)cc2)c2ccccc21
6.41	Baltruschat ChEMBL	2	1	Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3[nH+]c12,Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3[nH+]c12,Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3[nH+]c12,Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3nc12,Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3nc12,Cc1cccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12	Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(N)=[NH2+])cc3)c3cccc(C)c3nc12,Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12,Cc1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12,Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3[nH+]c12	mol17696	Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCNC(=N)N)cc3)c3cccc(C)c3nc12
5.55	Baltruschat ChEMBL	2	1	CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1	mol17697	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1
5.58	Baltruschat ChEMBL	2	1	CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc([NH2+]S(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1	mol17698	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1
3.68	Baltruschat ChEMBL	2	1	N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1,NC(=[NH2+])NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1	NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1,N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1	mol17699	N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1
10.07	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(N)cc21	C[n+]1c2ccccc2c(Nc2ccc([N-]S(C)(=O)=O)cc2)c2ccc(N)cc21	mol17700	C[n+]1c2ccccc2c(Nc2ccc(NS(C)(=O)=O)cc2)c2ccc(N)cc21
7.85	Baltruschat ChEMBL	0	-1	CCOc1ccc(CC2CCN(c3ncc(C(=O)N[O-])cn3)CC2)cc1-c1nc2c(CC)[nH+]n(C)c2c(=O)[nH]1,CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1,CCOc1ccc(CC2CCN(c3ncc(C(=O)N[O-])c[nH+]3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1,CCOc1ccc(CC2CCN(c3ncc(C(=O)N[O-])cn3)CC2)cc1-c1[nH]c(=O)c2c([nH+]1)c(CC)nn2C,CCOc1ccc(CC2CC[NH+](c3ncc(C(=O)N[O-])cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	CCOc1ccc(CC2CCN(c3ncc(C(=O)N[O-])cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1,CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[n-]1	mol17701	CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
7.4	Baltruschat ChEMBL	1	0	c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CCC1,c1c(N2CCC2)nc(C2CC2)[nH+]c1N1CCCCCC1,c1c(N2CCC2)nc(C2CC2)nc1[NH+]1CCCCCC1,c1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CCC1	c1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1	mol17702	c1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
6.4	Baltruschat ChEMBL	1	0	Cc1c(N2CC(C#N)C2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c(N2CC(C#N)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C#N)C1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C#N)C1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1	mol17703	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C#N)C1
7.5	Baltruschat ChEMBL	1	0	CC1C[NH+](c2cc(N3CCCCCC3)nc(C3CC3)n2)C1,CC1CN(c2cc(N3CCCCCC3)[nH+]c(C3CC3)n2)C1,CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)[nH+]2)C1,CC1CN(c2cc([NH+]3CCCCCC3)nc(C3CC3)n2)C1	CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1	mol17704	CC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1
6.6	Baltruschat ChEMBL	1	0	Cc1c(N2CC(F)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(F)C1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(F)C1,Cc1c(N2CC(F)C2)nc(C2CC2)nc1[NH+]1CCCCCC1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1	mol17705	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(F)C1
6.9	Baltruschat ChEMBL	1	0	FC1C[NH+](c2cc(N3CCCCCC3)nc(C3CC3)n2)C1,FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)[nH+]2)C1,FC1CN(c2cc([NH+]3CCCCCC3)nc(C3CC3)n2)C1,FC1CN(c2cc(N3CCCCCC3)[nH+]c(C3CC3)n2)C1	FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1	mol17706	FC1CN(c2cc(N3CCCCCC3)nc(C3CC3)n2)C1
6.4	Baltruschat ChEMBL	1	0	Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(=O)C1,Cc1c(N2CC(=O)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CC(=O)C2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(=O)C1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(=O)C1	mol17707	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(=O)C1
6.8	Baltruschat ChEMBL	1	0	COC1C[NH+](c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1,COC1CN(c2nc(C3CC3)[nH+]c(N3CCCCCC3)c2C)C1,COC1CN(c2nc(C3CC3)nc([NH+]3CCCCCC3)c2C)C1,COC1CN(c2[nH+]c(C3CC3)nc(N3CCCCCC3)c2C)C1	COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1	mol17708	COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1
6.1	Baltruschat ChEMBL	1	0	Cc1c(N2CC(Br)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(Br)C1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(Br)C1,Cc1c(N2CC(Br)C2)nc(C2CC2)nc1[NH+]1CCCCCC1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(Br)C1	mol17709	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(Br)C1
7.0	Baltruschat ChEMBL	1	0	Cc1c(N2CC(O)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CC(O)C2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(O)C1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(O)C1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1	mol17710	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1
7.0	Baltruschat ChEMBL	1	0	Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C)(C)C1,Cc1c(N2CC(C)(C)C2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C)(C)C1,Cc1c(N2CC(C)(C)C2)nc(C2CC2)[nH+]c1N1CCCCCC1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)(C)C1	mol17711	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)(C)C1
8.0	Baltruschat ChEMBL	1	0	Cc1c(N2CC(C)C2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CC(C)C1,Cc1c(N2CC(C)C2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CC(C)C1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1	mol17712	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1
7.1	Baltruschat ChEMBL	1	0	Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1N1CCC1,Cc1c(N2CCC2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)nc1[NH+]1CCC1,Cc1c(N2CCC2)nc(C2CC2)nc1[NH+]1CCCCCC1	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1	mol17713	Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
7.9	Baltruschat ChEMBL	1	0	CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1	mol17714	CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1
5.9	Baltruschat ChEMBL	1	0	[NH3+]C1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	mol17715	NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1
3.6	Baltruschat ChEMBL	0	-1	[NH3+]c1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1,Nc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1	Nc1ccc(S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1	mol17716	Nc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
3.88	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1	O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1	mol17718	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
6.5	Baltruschat ChEMBL	0	-1	OC[C@H]1O[C@H](Oc2ccc(-c3cc(F)c(O)c(F)c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	[O-]c1c(F)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1F	mol17719	OC[C@H]1O[C@H](Oc2ccc(-c3cc(F)c(O)c(F)c3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
3.7	Baltruschat ChEMBL	0	-1	OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[n-]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	mol17720	OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
2.5	Baltruschat ChEMBL	0	-1	N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1	N#C[N-]C(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@@H]3O)cc2)cc1,N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@@H]3O)cc2)cc1,N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3[O-])cc2)cc1,N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1	mol17721	N#CNC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
8.5	Baltruschat ChEMBL	1	0	COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC(OC)C5)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1	mol17722	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC(OC)C5)cc4)C3)o2)cc1
8.9	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1	mol17723	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC(O)C(C)(C)C5)cc4)CC3)o2)cc1
9.0	Baltruschat ChEMBL	1	0	COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CC[C@](C)(O)C5)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC[C@](C)(O)C5)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC[C@](C)(O)C5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC[C@](C)(O)C5)cc4)C3)o2)cc1	mol17724	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCC(C)(O)C5)cc4)C3)o2)cc1
9.0	Baltruschat ChEMBL	1	0	C[C@@]1(O)CC[NH+](Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1,C[C@@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4[nH+]nc(-c5ccccc5)o4)C3)cc2)C1,C[C@@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4n[nH+]c(-c5ccccc5)o4)C3)cc2)C1	C[C@@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1	mol17725	CC1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1
8.9	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CC[C@H](O)C5)cc4)CC3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5CC[C@H](O)C5)cc4)CC3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5CC[C@H](O)C5)cc4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC[C@H](O)C5)cc4)CC3)o2)cc1	mol17726	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCC(O)C5)cc4)CC3)o2)cc1
8.9	Baltruschat ChEMBL	1	0	O=C(c1n[nH+]c(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@@H](O)C3)cc2)CC1,O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(C[NH+]3CC[C@@H](O)C3)cc2)CC1,O=C(c1[nH+]nc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@@H](O)C3)cc2)CC1	O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@@H](O)C3)cc2)CC1	mol17727	O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCC(O)C3)cc2)CC1
7.5	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CCOCC5)c(OC)c4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1	mol17728	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCOCC5)c(OC)c4)C3)o2)cc1
6.5	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCOCC5)cc4)CC3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1	mol17729	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCOCC5)cc4)CC3)o2)cc1
8.4	Baltruschat ChEMBL	1	0	CN1CCN(Cc2ccc(OC3CN(C(=O)c4n[nH+]c(-c5ccccc5)o4)C3)cc2F)CC1,CN1CC[NH+](Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1,C[NH+]1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1,CN1CCN(Cc2ccc(OC3CN(C(=O)c4[nH+]nc(-c5ccccc5)o4)C3)cc2F)CC1	CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1	mol17730	CN1CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2F)CC1
8.4	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CCN(C)CC5)c(F)c4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC[NH+](C)CC5)c(F)c4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1	mol17731	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCN(C)CC5)c(F)c4)C3)o2)cc1
8.5	Baltruschat ChEMBL	1	0	COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCN(C)CC5)cc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC[NH+](C)CC5)cc4)CC3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1	mol17732	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCN(C)CC5)cc4)CC3)o2)cc1
9.3	Baltruschat ChEMBL	1	0	Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2[nH+]nc(-c3ccccc3)o2)C1,Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2n[nH+]c(-c3ccccc3)o2)C1,Cc1cc(C[NH+](C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1	Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1	mol17733	Cc1cc(CN(C)C)ccc1OC1CN(C(=O)c2nnc(-c3ccccc3)o2)C1
9.3	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)C)c(C)c4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1	mol17734	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(C)c4)C3)o2)cc1
8.6	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)C)c(F)c4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1	mol17735	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1
9.2	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)c[nH+]4)CC3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCCC5)cn4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1	mol17736	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cn4)CC3)o2)cc1
8.5	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)C)cn4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c[nH+]4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1	mol17737	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cn4)C3)o2)cc1
8.9	Baltruschat ChEMBL	1	0	COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)C)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1	mol17738	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1
9.9	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CCCC5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1	mol17739	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC5)cc4)C3)o2)cc1
9.1	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCCC5)nc4)CC3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)[nH+]c4)CC3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1	mol17740	COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1
8.0	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+](C)CC5(C)COC5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1	mol17741	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)CC5(C)COC5)cc4)C3)o2)cc1
8.5	Baltruschat ChEMBL	1	0	CN(Cc1ccc(OC2CN(C(=O)c3[nH+]nc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1,C[NH+](Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1,CN(Cc1ccc(OC2CN(C(=O)c3n[nH+]c(-c4ccccc4)o3)C2)cc1)CC1(C)COC1	CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1	mol17742	CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1
8.1	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CCCOCC5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1	mol17743	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCOCC5)cc4)C3)o2)cc1
6.0	Baltruschat ChEMBL	1	0	COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CCCC56COC6)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1	mol17744	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1
8.6	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC6(CCOC6)C5)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1	mol17745	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCOC6)C5)cc4)C3)o2)cc1
8.6	Baltruschat ChEMBL	1	0	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(C[NH+]3CC4(CCOC4)C3)cc2)C1,O=C(c1[nH+]nc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1,O=C(c1n[nH+]c(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1	mol17746	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1
8.4	Baltruschat ChEMBL	1	0	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC6(CCCO6)C5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1,COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1	mol17747	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(CCCO6)C5)cc4)C3)o2)cc1
8.4	Baltruschat ChEMBL	1	0	O=C(c1[nH+]nc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1,O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(C[NH+]3CC4(CCCO4)C3)cc2)C1,O=C(c1n[nH+]c(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1	mol17748	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCCO4)C3)cc2)C1
8.2	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]nc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1,COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(C[NH+]5CC6(COC6)C5)cc4)C3)o2)cc1,COc1ccc(-c2n[nH+]c(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1	mol17749	COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
8.0	Baltruschat ChEMBL	1	0	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(C[NH+]3CC4(COC4)C3)cc2)C1,O=C(c1n[nH+]c(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1,O=C(c1[nH+]nc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1	mol17750	O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2)C1
6.5	Baltruschat ChEMBL	1	0	CCCCc1cc(OC2CC[NH+](CCS(=O)(=O)CC)CC2)c2ncccc2c1,CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2[nH+]cccc2c1	CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2ncccc2c1	mol17751	CCCCc1cc(OC2CCN(CCS(=O)(=O)CC)CC2)c2ncccc2c1
7.9	Baltruschat ChEMBL	1	0	CCCCc1cc(OC2CC[NH+](CCCS(=O)(=O)CC)CC2)c2ncccc2c1,CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2[nH+]cccc2c1	CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1	mol17752	CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1
8.0	Baltruschat ChEMBL	1	0	CCCCc1cc(OC2CC[NH+](CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1,CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2[nH+]cccc2c1	CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1	mol17753	CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)(C)C)CC2)c2ncccc2c1
8.5	Baltruschat ChEMBL	1	0	CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2[nH+]cccc2c1,CCCCc1cc(OC2CC[NH+](CCCNS(=O)(=O)CC)CC2)c2ncccc2c1,CCCCc1cc(OC2CCN(CCC[NH2+]S(=O)(=O)CC)CC2)c2ncccc2c1	CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1	mol17754	CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1
8.8	Baltruschat ChEMBL	1	0	CNC(=O)c1ccc2c(c1)[C@@H]([NH2+]C)CC[C@H]2c1ccc(Cl)c(Cl)c1	CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1	mol17755	CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
8.5	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21	mol17756	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21
8.4	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S([NH3+])(=O)=O)cc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21	mol17757	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
8.5	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S([NH3+])(=O)=O)cc21	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21	mol17757	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
2.75	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2ccc(-c3ccccc3)[nH+]c12	C[NH+](C)CCNC(=O)c1cccc2ccc(-c3ccccc3)nc12,CN(C)CCNC(=O)c1cccc2ccc(-c3ccccc3)[nH+]c12	mol17758	CN(C)CCNC(=O)c1cccc2ccc(-c3ccccc3)nc12
3.42	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)[nH+]c12	CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)nc12	mol17759	CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)nc12
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])C[C@H](c2ccccc2)NC1=O	mol17760	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(c2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(NC1CCCCC1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O	O=C(NC1CCCCC1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O	mol17761	O=C(NC1CCCCC1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C(F)(F)F)[nH+]c1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O,O=C(Nc1ccc(C(F)(F)F)nc1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(C(F)(F)F)nc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O	mol17762	O=C(Nc1ccc(C(F)(F)F)nc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(-n2cc[nH+]c2)cc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O,O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(-n2ccnc2)cc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O	mol17763	O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O,O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(N2CCCCC2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O	mol17764	O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O	mol17765	O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc([NH2+]c2ccccc2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O,O=C(Nc1ccc(Nc2ccccc2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(Nc2ccccc2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O	mol17766	O=C(Nc1ccc(Nc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O	mol17767	O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	CC(C)C[C@@H]1CC(O)=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1	CC(C)C[C@@H]1CC([O-])=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1	mol17768	CC(C)CC1CC(O)=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](C2CCCCC2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])C[C@H](C2CCCCC2)NC1=O	mol17769	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(C2CCCCC2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])C[C@@H](Cc2ccccc2)NC1=O	mol17770	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])C[C@H](c2ccccc2)NC1=O	mol17771	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O
6.5	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])C[C@@H](c2ccccc2)NC1=O	mol17772	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	CCCCCCOc1ccc(NC(=O)C2=C(O)[C@@H](Cc3ccccc3)NC2=O)cc1	CCCCCCOc1ccc(NC(=O)C2=C([O-])[C@@H](Cc3ccccc3)NC2=O)cc1	mol17773	CCCCCCOc1ccc(NC(=O)C2=C(O)C(Cc3ccccc3)NC2=O)cc1
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])CN(Cc2ccccc2)C1=O	mol17774	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O
3.0	Baltruschat ChEMBL	1	0	O=C1N[C@@H](CCc2ccccc2)C(O)=C1C(=[OH+])NC1CCCCC1,O=C(NC1CCCCC1)C1=C(O)[C@H](CCc2ccccc2)NC1=[OH+]	O=C(NC1CCCCC1)C1=C(O)[C@H](CCc2ccccc2)NC1=O	mol17775	O=C(NC1CCCCC1)C1=C(O)C(CCc2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(F)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O	O=C(Nc1ccc(F)cc1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O	mol17776	O=C(Nc1ccc(F)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	1	0	O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O	O=C(Nc1ccc([NH+]2CCCCC2)cc1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O,O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O	mol17777	O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)[C@@H](CCc2ccccc2)NC1=O	O=C(Nc1ccc(-c2ccccc2)cc1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O	mol17778	O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	COC[C@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O	COC[C@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1[O-]	mol17779	COCC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O
3.0	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](Cc2[nH]cc[nH+]2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](Cc2ncc[nH]2)NC1=O,O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])[C@H](Cc2[nH]cc[nH+]2)NC1=O	mol17780	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ncc[nH]2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	CC(C)C[C@@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O	CC(C)C[C@@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1[O-]	mol17781	CC(C)CC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](CCc2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])[C@H](CCc2ccccc2)NC1=O	mol17782	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](c2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])[C@H](c2ccccc2)NC1=O	mol17783	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(c2ccccc2)NC1=O
3.0	Baltruschat ChEMBL	0	-1	O=C1NCC(O)=C1C(=O)Nc1ccc(C2CCCCC2)cc1	O=C1NCC([O-])=C1C(=O)Nc1ccc(C2CCCCC2)cc1	mol17784	O=C1NCC(O)=C1C(=O)Nc1ccc(C2CCCCC2)cc1
3.0	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](Cc2ccccc2)NC1=O	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C([O-])[C@H](Cc2ccccc2)NC1=O	mol17785	O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)NC1=O
4.3	Baltruschat ChEMBL	0	-1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc3[nH+]c(-c4c(C)cccc4C)nn3c2)cc1,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1,CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)[nH+]n3c2)cc1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1	mol17804	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1
4.1	Baltruschat ChEMBL	1	0	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C[NH+]3CCC4(C=Cc5ccccc54)CC3)cc2)cc1,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1	mol17805	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
3.4	Baltruschat ChEMBL	0	-1	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1,CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc([NH+]3CCC4(CCc5ccccc54)CC3)s2)cc1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1	mol17806	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1
3.4	Baltruschat ChEMBL	1	0	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C[NH+]3CCCc4cccc(OC)c43)s2)cc1	CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C[NH+]3CCCc4cccc(OC)c43)s2)cc1,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1	mol17807	CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1
8.4	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3ccc(F)cc3[O-])o2)S1	mol17808	O=C1NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3O)o2)S1
8.6	Baltruschat ChEMBL	-2	-3	O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3[O-])o2)S1	mol17809	O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3O)o2)S1
9.7	Baltruschat ChEMBL	-1	-2	Cc1ccc([O-])c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1	Cc1ccc([O-])c(-c2ccc(/C=C3\SC(=O)[N-]C3=O)o2)c1	mol17810	Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
8.7	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3cc(OC(F)(F)F)ccc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(OC(F)(F)F)ccc3[O-])o2)S1	mol17811	O=C1NC(=O)/C(=C/c2ccc(-c3cc(OC(F)(F)F)ccc3O)o2)S1
7.3	Baltruschat ChEMBL	-1	-2	N#Cc1ccc([O-])c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1	N#Cc1ccc([O-])c(-c2ccc(/C=C3\SC(=O)[N-]C3=O)o2)c1	mol17812	N#Cc1ccc(O)c(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c1
8.9	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3[O-])o2)S1	mol17813	O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3O)o2)S1
9.1	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)ccc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(F)ccc3[O-])o2)S1	mol17814	O=C1NC(=O)/C(=C/c2ccc(-c3cc(F)ccc3O)o2)S1
8.7	Baltruschat ChEMBL	-1	-2	COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c([O-])c1	COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)[N-]C3=O)o2)c([O-])c1	mol17815	COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)c(O)c1
8.7	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3[O-])o2)S1,O=C1NC(=O)/C(=C/c2ccc(-c3ccc([O-])cc3O)o2)S1	O=C1NC(=O)/C(=C/c2ccc(-c3ccc([O-])cc3[O-])o2)S1	mol17816	O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3O)o2)S1
9.5	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3[O-])o2)S1	O=C1[N-]C(=O)/C(=C/c2ccc(-c3ccccc3[O-])o2)S1	mol17817	O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3O)o2)S1
1.7	Baltruschat ChEMBL	0	-1	FC(F)(F)c1nnn[nH]1	FC(F)(F)c1nnn[n-]1	mol17831	FC(F)(F)c1nnn[nH]1
-7.0	AttenGpKa training set	1	0	FC(F)(F)c1n[nH+]n[nH]1,FC(F)(F)c1[nH]nn[nH+]1,FC(F)(F)c1nn[nH+][nH]1	FC(F)(F)c1nnn[nH]1	mol17831	FC(F)(F)c1nnn[nH]1
1.42	AttenGpKa training set	0	-1	FC(F)(F)c1nnn[nH]1	FC(F)(F)c1nnn[n-]1	mol17831	FC(F)(F)c1nnn[nH]1
1.88	Baltruschat ChEMBL	4	3	CN1CCN(c2[nH+]c([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)n2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(N3CC[NH+](C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH+]3CCN(C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(N3CC[NH+](C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH+]3CC[NH+](C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH+]3CC[NH+](C)CC3)nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH+]3CC[NH+](C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CC[NH+](c2nc(N3CC[NH+](C)CC3)nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2[nH+]c([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc([NH+]3CC[NH+](C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,C[NH+]1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CCN(c2nc(N3CC[NH+](C)CC3)[nH+]c([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1	CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)n2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)n2)CC1,CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c(N3CCN(C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CC[NH+](c2nc(N3CC[NH+](C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)[nH+]2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH+]3CCN(C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c(N3CC[NH+](C)CC3)n2)CC1,C[NH+]1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc(N3CC[NH+](C)CC3)nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]c(N3CCN(C)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc([NH+]3CC[NH+](C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CCN(C)CC3)[nH+]2)CC1,CN1CC[NH+](c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)nc(N3CC[NH+](C)CC3)[nH+]2)CC1,CN1CCN(c2nc(N3CC[NH+](C)CC3)[nH+]c(Nc3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH+]3CCN(C)CC3)nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1,CN1CCN(c2nc([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]c([NH+]3CCN(C)CC3)n2)CC1,C[NH+]1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc([NH+]3CC[NH+](C)CC3)n2)CC1,CN1CCN(c2nc(N3CCN(C)CC3)[nH+]c([NH2+]c3ccc([N+](=O)[O-])cc3)[nH+]2)CC1	mol17848	CN1CCN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)CC1
2.12	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc(Nc2nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1	O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]c(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c(N3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](Cc4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCN(Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CC[NH+](Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(Cc4ccccc4)CC3)nc([NH+]3CCN(Cc4ccccc4)CC3)[nH+]2)cc1	mol17849	O=[N+]([O-])c1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1
2.86	Baltruschat ChEMBL	3	2	O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)[nH+]c(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)[nH+]c([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CC[NH+](c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1	O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)[nH+]c(N3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc([NH+]3CCN(c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH+](c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc([NH+]3CC[NH+](c4ccccc4)CC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc(N3CC[NH+](c4ccccc4)CC3)[nH+]2)cc1	mol17850	O=[N+]([O-])c1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)n2)cc1
1.96	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)[nH+]c([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)[nH+]c([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCn3ccnc3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3cc[nH+]c3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3cc[nH+]c3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3cc[nH+]c3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3ccnc3)[nH+]c([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc([NH2+]CCCn3ccnc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCn3ccnc3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1	mol17851	O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)nc(NCCCn3ccnc3)n2)cc1
2.26	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CC[NH+]3CCOCC3)nc(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCN3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c([NH2+]CCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)[nH+]c([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)[nH+]c([NH2+]CC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCN3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCN3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCN3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCN3CCOCC3)nc(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CC[NH+]3CCOCC3)nc(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)nc(NCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCN3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCC[NH+]3CCOCC3)[nH+]c(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCC[NH+]3CCOCC3)nc(NCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)[nH+]c(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCN3CCOCC3)nc([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)nc([NH2+]CCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)[nH+]c([NH2+]CC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCN3CCOCC3)nc(NCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)[nH+]c([NH2+]CCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCN3CCOCC3)nc([NH2+]CC[NH+]3CCOCC3)n2)cc1	mol17852	O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cc1
2.28	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)[nH+]c([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c([NH2+]CCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)nc(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)nc(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc(NCCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c(NCCC[NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCC[NH+]3CCOCC3)[nH+]c([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCN3CCOCC3)[nH+]c(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)nc([NH2+]CCC[NH+]3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCC[NH+]3CCOCC3)nc([NH2+]CCCN3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCN3CCOCC3)nc([NH2+]CCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCC[NH+]3CCOCC3)nc(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCN3CCOCC3)nc(NCCCN3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)[nH+]c([NH2+]CCC[NH+]3CCOCC3)n2)cc1	mol17853	O=[N+]([O-])c1ccc(Nc2nc(NCCCN3CCOCC3)nc(NCCCN3CCOCC3)n2)cc1
2.58	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)[nH+]c(NC3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)[nH+]c([NH2+]C3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCC3)[nH+]c(NC3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]C3CCCCC3)nc([NH2+]C3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NC3CCCCC3)nc(NC3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]C3CCCCC3)nc(NC3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCC3)nc([NH2+]C3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCC3)nc(NC3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)nc([NH2+]C3CCCCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)nc([NH2+]C3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)nc(NC3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)[nH+]c(NC3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)cc1	mol17854	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)cc1
2.64	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)[nH+]c([NH2+]C3CCCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NC3CCCCCC3)nc(NC3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCCC3)nc([NH2+]C3CCCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]C3CCCCCC3)nc([NH2+]C3CCCCCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCCC3)nc(NC3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]C3CCCCCC3)nc(NC3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc([NH2+]C3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)[nH+]c(NC3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCCC3)[nH+]c(NC3CCCCCC3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc([NH2+]C3CCCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc(NC3CCCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NC3CCCCCC3)nc(NC3CCCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)[nH+]c(NC3CCCCCC3)n2)cc1	mol17855	O=[N+]([O-])c1ccc(Nc2nc(NC3CCCCCC3)nc(NC3CCCCCC3)n2)cc1
2.32	Baltruschat ChEMBL	2	1	CCCCNc1nc(NCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH2+]CCCC)n1,CCCCNc1nc(NCCCC)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCC)[nH+]1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NCCCC)[nH+]1,CCCCNc1nc([NH2+]CCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCC[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCC)n1,CCCCNc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NCCCC)[nH+]1,CCCCNc1nc([NH2+]CCCC)nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]1	CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NCCCC)[nH+]1,CCCCNc1nc(NCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc(NCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCC)n1	mol17856	CCCCNc1nc(NCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1
2.91	Baltruschat ChEMBL	2	1	CCCCCCC[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)n1,CCCCCCCNc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NCCCCCCC)[nH+]1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NCCCCCCC)[nH+]1,CCCCCCCNc1nc([NH2+]CCCCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc([NH2+]CCCCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH2+]CCCCCCC)n1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)[nH+]1	CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]CCCCCCC)n1,CCCCCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NCCCCCCC)[nH+]1,CCCCCCCNc1nc(NCCCCCCC)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CCCCCCCNc1nc(NCCCCCCC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)n1	mol17857	CCCCCCCNc1nc(NCCCCCCC)nc(Nc2ccc([N+](=O)[O-])cc2)n1
3.05	Baltruschat ChEMBL	2	1	CCN(CC)c1nc(N(CC)CC)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(N(CC)CC)[nH+]1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)[nH+]1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)[nH+]1,CCN(CC)c1nc([NH+](CC)CC)nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CC[NH+](CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH+](CC)CC)n1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1	CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(N(CC)CC)n1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)[nH+]1,CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH+](CC)CC)n1,CCN(CC)c1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1	mol17858	CCN(CC)c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N(CC)CC)n1
3.68	Baltruschat ChEMBL	2	1	CC(C)(C)Nc1nc(NC(C)(C)C)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)[nH+]1,CC(C)(C)Nc1nc(NC(C)(C)C)[nH+]c(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CC(C)(C)Nc1nc([NH2+]C(C)(C)C)nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]1,CC(C)(C)[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NC(C)(C)C)[nH+]1,CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1	CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc(NC(C)(C)C)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NC(C)(C)C)n1	mol17859	CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1
2.88	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)[nH+]c([NH2+]Cc3ccccc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]Cc3ccccc3)nc(NCc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCc3ccccc3)nc(NCc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc([NH2+]Cc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]Cc3ccccc3)nc([NH2+]Cc3ccccc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)[nH+]c(NCc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCc3ccccc3)nc(NCc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCc3ccccc3)[nH+]c(NCc3ccccc3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCc3ccccc3)nc([NH2+]Cc3ccccc3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc([NH2+]Cc3ccccc3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)[nH+]c(NCc3ccccc3)n2)cc1	mol17860	O=[N+]([O-])c1ccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1
3.13	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc([NH2+]c3cccc(F)c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)[nH+]c(Nc3cccc(F)c3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1	mol17861	O=[N+]([O-])c1ccc(Nc2nc(Nc3cccc(F)c3)nc(Nc3cccc(F)c3)n2)cc1
2.94	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCc4cccnc4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)[nH+]c([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4cccnc4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4ccc[nH+]c4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4ccc[nH+]c4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCc4cccnc4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4ccc[nH+]c4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(N3CCc4cccnc4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c(N3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4cccnc4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)[nH+]c([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH+]3CCc4cccnc4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)[nH+]c([NH+]3CCc4cccnc4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4cccnc4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCc4ccc[nH+]c4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc(N3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)nc(N3CCc4ccc[nH+]c4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCc4cccnc4C3)[nH+]c(N3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)nc([NH+]3CCc4ccc[nH+]c4C3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4cccnc4C3)nc([NH+]3CCc4cccnc4C3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCc4ccc[nH+]c4C3)nc(N3CCc4cccnc4C3)[nH+]2)cc1	mol17862	O=[N+]([O-])c1ccc(Nc2nc(N3CCc4cccnc4C3)nc(N3CCc4cccnc4C3)n2)cc1
2.98	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCOCC3)nc([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c([NH+]3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1	mol17863	O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
3.95	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc([NH+]3CCCCC3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	mol17864	O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
3.62	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc([NH+]3CCCC3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)[nH+]c(N3CCCC3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	mol17865	O=[N+]([O-])c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1
2.86	Baltruschat ChEMBL	2	1	O=[N+]([O-])c1ccc(Nc2nc(NCCO)[nH+]c(NCCO)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCO)nc(NCCO)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCO)[nH+]c([NH2+]CCO)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCO)[nH+]c(NCCO)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCO)nc(NCCO)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCO)nc([NH2+]CCO)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCO)nc([NH2+]CCO)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc([NH2+]CCO)nc(NCCO)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc([NH2+]CCO)[nH+]2)cc1	O=[N+]([O-])c1ccc([NH2+]c2nc(NCCO)nc(NCCO)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc([NH2+]CCO)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCO)[nH+]c(NCCO)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc(NCCO)[nH+]2)cc1	mol17866	O=[N+]([O-])c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1
3.82	Baltruschat ChEMBL	2	1	CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1	CC1(C)[NH+]=C(N)N=C(N)N1c1ccc(Cl)cc1,CC1(C)N=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1	mol17867	CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
8.14	Baltruschat ChEMBL	0	-1	c1cncc(-c2cnn[nH]2)c1	c1cncc(-c2cnn[n-]2)c1	mol17868	c1cncc(-c2cnn[nH]2)c1
7.85	Baltruschat ChEMBL	0	-1	c1cc(-c2cnn[nH]2)ccn1	c1cc(-c2cnn[n-]2)ccn1	mol17869	c1cc(-c2cnn[nH]2)ccn1
9.11	Baltruschat ChEMBL	0	-1	Cc1[nH]nnc1-c1ccccc1	Cc1[n-]nnc1-c1ccccc1	mol17870	Cc1[nH]nnc1-c1ccccc1
8.5	Baltruschat ChEMBL	0	-1	Clc1ccccc1-c1cnn[nH]1	Clc1ccccc1-c1cnn[n-]1	mol17871	Clc1ccccc1-c1cnn[nH]1
8.32	Baltruschat ChEMBL	0	-1	Clc1cccc(-c2c[nH]nn2)c1	Clc1cccc(-c2c[n-]nn2)c1	mol17872	Clc1cccc(-c2c[nH]nn2)c1
8.06	Baltruschat ChEMBL	0	-1	Clc1cccc(-c2c[nH]nn2)c1Cl	Clc1cccc(-c2c[n-]nn2)c1Cl	mol17873	Clc1cccc(-c2c[nH]nn2)c1Cl
8.17	Baltruschat ChEMBL	0	-1	Clc1ccc(Cl)c(-c2c[nH]nn2)c1	Clc1ccc(Cl)c(-c2c[n-]nn2)c1	mol17874	Clc1ccc(Cl)c(-c2c[nH]nn2)c1
8.99	Baltruschat ChEMBL	0	-1	COc1ccccc1-c1c[nH]nn1	COc1ccccc1-c1c[n-]nn1	mol17875	COc1ccccc1-c1c[nH]nn1
7.59	Baltruschat ChEMBL	0	-1	Fc1cc(-c2c[nH]nn2)ccn1	Fc1cc(-c2c[n-]nn2)ccn1	mol17876	Fc1cc(-c2c[nH]nn2)ccn1
7.6	Baltruschat ChEMBL	0	-1	Clc1cc(-c2c[nH]nn2)ccn1	Clc1cc(-c2c[n-]nn2)ccn1	mol17877	Clc1cc(-c2c[nH]nn2)ccn1
8.38	Baltruschat ChEMBL	0	-1	Fc1cccc(-c2c[nH]nn2)c1	Fc1cccc(-c2c[n-]nn2)c1	mol17878	Fc1cccc(-c2c[nH]nn2)c1
8.46	Baltruschat ChEMBL	0	-1	Clc1ccc(-c2c[nH]nn2)cc1	Clc1ccc(-c2c[n-]nn2)cc1	mol17879	Clc1ccc(-c2c[nH]nn2)cc1
8.4	Baltruschat ChEMBL	-3	-4	CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol17880	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
6.5	Baltruschat ChEMBL	-2	-3	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol17881	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
5.6	Baltruschat ChEMBL	0	-1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2ccc[nH+]c12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2cccnc12)C(=O)C1CC1	mol17882	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1
2.5	Baltruschat ChEMBL	2	1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc[nH+]c12)C(=[OH+])C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(O)=[OH+])c2ccc[nH+]c12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(O)=[OH+])c2cccnc12)C(=[OH+])C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc[nH+]c12)C(=O)C1CC1	mol17882	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1
7.8	Baltruschat ChEMBL	0	-1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2cc[nH+]cc12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)[O-])c2ccncc12)C(=O)C1CC1	mol17883	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
2.4	Baltruschat ChEMBL	2	1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(O)=[OH+])c2ccncc12)C(=[OH+])C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(O)=[OH+])c2cc[nH+]cc12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cc[nH+]cc12)C(=[OH+])C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cc[nH+]cc12)C(=O)C1CC1	mol17883	CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
4.2	Baltruschat ChEMBL	0	-1	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)[O-])c2ccc[nH+]c21)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)[O-])c2cccnc21)C(=O)C1CC1	mol17884	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
2.4	Baltruschat ChEMBL	2	1	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(O)=[OH+])c2ccc[nH+]c21)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc[nH+]c21)C(=[OH+])C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(O)=[OH+])c2cccnc21)C(=[OH+])C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc[nH+]c21)C(=O)C1CC1	mol17884	CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
1.7	Baltruschat ChEMBL	2	1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc[nH+]c12)C(=[OH+])C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(O)=[OH+])n2ccc[nH+]c12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(O)=[OH+])n2cccnc12)C(=[OH+])C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc[nH+]c12)C(=O)C1CC1	mol17885	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
3.7	Baltruschat ChEMBL	0	-1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)[O-])n2ccc[nH+]c12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)[O-])n2cccnc12)C(=O)C1CC1	mol17885	CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
4.8	Baltruschat ChEMBL	0	-1	CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]c(CC(=O)[O-])c2ccccn12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)[O-])c2ccccn12)C(=O)C1CC1	mol17886	CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1
3.0	Baltruschat ChEMBL	1	0	CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]c(CC(=O)O)c2ccccn12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]c(CC(=O)[O-])c2ccccn12)C(=O)C1CC1	mol17886	CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1
9.36	Baltruschat ChEMBL	1	0	CCOC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1,CCOC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1	CCOC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17891	CCOC(=N)NC(=N)Nc1ccc(Cl)cc1
9.35	Baltruschat ChEMBL	1	0	CC(C)OC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1,CC(C)OC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1	CC(C)OC(=N)NC(=N)Nc1ccc(Cl)cc1	mol17892	CC(C)OC(=N)NC(=N)Nc1ccc(Cl)cc1
10.78	Baltruschat ChEMBL	2	1	N=C(NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1,N=C(NCCCCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=[NH2+])Nc1ccc(Cl)cc1,N=C(NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,N=C(NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	N=C(NCCCCCCNC(=N)NC(=[NH2+])Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,N=C(NCCCCCCNC(=[NH2+])NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1	mol17893	N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
8.86	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,C[N-]S(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	mol17894	CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
7.02	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	CNS(=O)(=O)[N-]c1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,C[N-]S(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	mol17895	CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
9.18	Baltruschat ChEMBL	1	0	CC(C)NC(=O)NCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(CCNC(=O)NC(C)C)cc1	mol17896	CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
9.87	Baltruschat ChEMBL	1	0	COc1ccc(CC[NH2+]CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCNCCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC	mol17897	COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
7.59	Baltruschat ChEMBL	1	0	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol17898	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
5.96	Baltruschat ChEMBL	2	1	CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol17898	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
7.4	Baltruschat ChEMBL	1	0	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol17898	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
5.4	Baltruschat ChEMBL	3	2	CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol17898	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
4.57	Baltruschat ChEMBL	2	1	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc([NH3+])ccc12	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc([NH3+])ccc12	mol17899	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
3.62	Baltruschat ChEMBL	2	1	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc([NH3+])ccc12	COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc([NH3+])ccc12	mol17899	COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12
5.41	Baltruschat ChEMBL	1	0	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CC[NH+](c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol17900	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
6.40000009536743	QSARToolbox	1	0	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CC[NH+](c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol17900	CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
10.5	Baltruschat ChEMBL	0	-1	CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1	CCN[C@H]1CC[C@@H](Nc2cc[n-]c(=O)c2-c2nc3ccccc3[nH]2)CC1,CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[n-]2)CC1	mol17901	CCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
8.8	Baltruschat ChEMBL	1	0	O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CCF)CC2)c1-c1nc2ccccc2[nH]1,O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1[nH]c2ccccc2[nH+]1,O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1	O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1	mol17902	O=c1[nH]ccc(N[C@H]2CC[C@@H](NCCF)CC2)c1-c1nc2ccccc2[nH]1
6.6	Baltruschat ChEMBL	2	1	O=c1[nH]ccc([NH2+][C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1nc2ccccc2[nH]1,O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1,O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1	O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1nc2ccccc2[nH]1,O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1,O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)F)CC2)c1-c1nc2ccccc2[nH]1	mol17903	O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)F)CC2)c1-c1nc2ccccc2[nH]1
4.8	Baltruschat ChEMBL	2	1	O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1,O=c1[nH]ccc([NH2+][C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1,O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1	O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1[nH]c2ccccc2[nH+]1,O=c1[nH]ccc([NH2+][C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1,O=c1[nH]ccc(N[C@H]2CC[C@@H]([NH2+]CC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1	mol17904	O=c1[nH]ccc(N[C@H]2CC[C@@H](NCC(F)(F)F)CC2)c1-c1nc2ccccc2[nH]1
9.2	Baltruschat ChEMBL	2	1	COCC[NH2+][C@H]1CC[C@@H]([NH2+]c2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1,COCC[NH2+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2[nH]c3ccccc3[nH+]2)CC1,COCCN[C@H]1CC[C@@H]([NH2+]c2cc[nH]c(=O)c2-c2[nH]c3ccccc3[nH+]2)CC1	COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2[nH]c3ccccc3[nH+]2)CC1,COCCN[C@H]1CC[C@@H]([NH2+]c2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1,COCC[NH2+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1	mol17905	COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
2.8	Baltruschat ChEMBL	1	0	CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]n(CC(=O)O)c2ccccc12)C(=O)C1CC1	CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]n(CC(=O)[O-])c2ccccc12)C(=O)C1CC1,CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1	mol17906	CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1
8.7	Baltruschat ChEMBL	-1	-2	O=C([O-])/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1,O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc([O-])ccc23)cc1	O=C([O-])/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc([O-])ccc23)cc1	mol17929	O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1
7.7	Baltruschat ChEMBL	-1	-2	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O,Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc([O-])cc2oc1=O	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2ccc([O-])cc2oc1=O	mol17930	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
8.2	Baltruschat ChEMBL	-1	-2	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc([O-])cc2oc1=O,Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)cc2oc1=O	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc([O-])cc2oc1=O	mol17931	Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
7.2	Baltruschat ChEMBL	-1	-2	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc([O-])cc2oc1=O,Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2c(F)cc(O)cc2oc1=O	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)[O-])cc2)c2c(F)cc([O-])cc2oc1=O	mol17932	Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O
5.8	Baltruschat ChEMBL	-1	-2	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c([O-])cc2oc1=O,Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2cc(F)c(O)cc2oc1=O	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2cc(F)c([O-])cc2oc1=O	mol17933	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c(O)cc2oc1=O
6.1	Baltruschat ChEMBL	-1	-2	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc(O)c(F)c2oc1=O,Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc([O-])c(F)c2oc1=O	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)[O-])cc2)c2ccc([O-])c(F)c2oc1=O	mol17934	Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)c(F)c2oc1=O
7.6	Baltruschat ChEMBL	-1	-2	Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1[O-],Cc1cc2c(Cc3ccc(/C=C/C(=O)[O-])cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O	Cc1cc2c(Cc3ccc(/C=C/C(=O)[O-])cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1[O-]	mol17935	Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O
8.5	Baltruschat ChEMBL	-1	-2	Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)[O-])cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12,Cc1c([O-])ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12	Cc1c([O-])ccc2c(Cc3ccc(/C=C/C(=O)[O-])cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12	mol17936	Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12
7.7	Baltruschat ChEMBL	2	1	C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CC[NH+]=C2S1	C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CC[NH+]=C2S1,C1=C(CS/C(NC2CCCCC2)=[NH+]\C2CCCCC2)N2CCN=C2S1	mol17965	C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1
8.0	Baltruschat ChEMBL	2	1	CC1(C)CN2C(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)=CSC2=[NH+]1	CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=[NH+]1,CC1(C)CN2C(CS/C(NC3CCCCC3)=[NH+]\C3CCCCC3)=CSC2=N1	mol17966	CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
3.4	Baltruschat ChEMBL	1	0	CC(C)([NH2+]S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH+]c(N=C(N)N)c2c1)C(=O)O,CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc([NH+]=C(N)N)c2c1)C(=O)O,CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH+]c([NH+]=C(N)N)c2c1)C(=O)[O-],CC(C)([NH2+]S(=O)(=O)c1ccc2c(Cl)c[nH+]c(N=C(N)N)c2c1)C(=O)[O-],CC(C)([NH2+]S(=O)(=O)c1ccc2c(Cl)cnc([NH+]=C(N)N)c2c1)C(=O)[O-]	CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,CC(C)([NH2+]S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)[O-],CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH+]c(N=C(N)N)c2c1)C(=O)[O-],CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc([NH+]=C(N)N)c2c1)C(=O)[O-]	mol17967	CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
2.35	Baltruschat ChEMBL	2	1	NC(N)=[NH+]c1[nH+]ccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12	NC(N)=Nc1[nH+]ccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12,NC(N)=[NH+]c1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12,NC(N)=[NH+]c1[nH+]ccc2c(Cl)cc(-c3cccc(C(=O)[O-])c3)cc12	mol17968	NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12
7.2	Baltruschat ChEMBL	1	0	CC(C)(O)c1ccn2cc[nH+]c2c1	CC(C)(O)c1ccn2ccnc2c1	mol17969	CC(C)(O)c1ccn2ccnc2c1
4.9	Baltruschat ChEMBL	1	0	c1c[nH+]c2nccn2c1,c1cnc2[nH+]ccn2c1	c1cnc2nccn2c1	mol17970	c1cnc2nccn2c1
5.4	Baltruschat ChEMBL	1	0	CC(C)(O)c1ccn2ccnc2[nH+]1,CC(C)(O)c1ccn2cc[nH+]c2n1	CC(C)(O)c1ccn2ccnc2n1	mol17971	CC(C)(O)c1ccn2ccnc2n1
4.9	Baltruschat ChEMBL	1	0	Fc1cccn2cc[nH+]c12	Fc1cccn2ccnc12	mol17972	Fc1cccn2ccnc12
5.4	Baltruschat ChEMBL	1	0	CC(C)(O)c1ccn2cc[nH+]c2c1F	CC(C)(O)c1ccn2ccnc2c1F	mol17973	CC(C)(O)c1ccn2ccnc2c1F
3.6	Baltruschat ChEMBL	1	0	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CC[NH2+]CC3)cccc2c1,O=S(=O)([NH2+]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1,O=S(=O)(Nc1nc[nH+]s1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1,O=S(=O)(Nc1[nH+]cns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1	mol17974	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3C3=CCNCC3)cccc2c1
3.6	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1nc[nH+]s1)c1ccc2c(-c3ccc(C(F)(F)F)cc3[O-])cccc2c1,O=S(=O)([NH2+]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3[O-])cccc2c1,O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1,O=S(=O)(Nc1[nH+]cns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3[O-])cccc2c1	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3[O-])cccc2c1,O=S(=O)([N-]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1	mol17975	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3O)cccc2c1
3.6	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)cccc2c1	O=S(=O)([N-]c1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)cccc2c1	mol17976	O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)cccc2c1
3.6	Baltruschat ChEMBL	0	-1	Cc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12	Cc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)[N-]c3ncns3)ccc12	mol17977	Cc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
3.7	Baltruschat ChEMBL	0	-1	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)[N-]c3ncns3)ccc12	mol17978	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3ncns3)ccc12
6.7	Baltruschat ChEMBL	0	-1	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3nccs3)ccc12	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)[N-]c3nccs3)ccc12	mol17979	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3nccs3)ccc12
7.2	Baltruschat ChEMBL	0	-1	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cscn3)ccc12	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)[N-]c3cscn3)ccc12	mol17980	COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)Nc3cscn3)ccc12
6.5	Baltruschat ChEMBL	0	-1	COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12	COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)[N-]c3nccs3)ccc12	mol17981	COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12
1.96	Baltruschat ChEMBL	2	1	c1ccc(-c2ccc3ccn4cc[nH+]c4c3[nH+]2)cc1	c1ccc(-c2ccc3ccn4ccnc4c3[nH+]2)cc1,c1ccc(-c2ccc3ccn4cc[nH+]c4c3n2)cc1	mol17982	c1ccc(-c2ccc3ccn4ccnc4c3n2)cc1
4.59	Baltruschat ChEMBL	2	1	c1cn2ccc3cc4c([nH+]c3c2[nH+]1)CCCC4	c1cn2ccc3cc4c(nc3c2[nH+]1)CCCC4,c1cn2ccc3cc4c([nH+]c3c2n1)CCCC4	mol17983	c1cn2ccc3cc4c(nc3c2n1)CCCC4
4.08	Baltruschat ChEMBL	2	1	CCOC(=O)[C@H]1CCc2[nH+]c3c(ccn4cc[nH+]c34)cc2C1	CCOC(=O)[C@H]1CCc2nc3c(ccn4cc[nH+]c34)cc2C1,CCOC(=O)[C@H]1CCc2[nH+]c3c(ccn4ccnc34)cc2C1	mol17984	CCOC(=O)C1CCc2nc3c(ccn4ccnc34)cc2C1
2.0	Baltruschat ChEMBL	2	1	O=C1CCCc2[nH+]c3c(ccn4cc[nH+]c34)cc21	O=C1CCCc2[nH+]c3c(ccn4ccnc34)cc21,O=C1CCCc2nc3c(ccn4cc[nH+]c34)cc21	mol17985	O=C1CCCc2nc3c(ccn4ccnc34)cc21
2.43	Baltruschat ChEMBL	2	1	c1ccc2c(c1)CCc1cc3ccn4cc[nH+]c4c3[nH+]c1-2	c1ccc2c(c1)CCc1cc3ccn4cc[nH+]c4c3nc1-2,c1ccc2c(c1)CCc1cc3ccn4ccnc4c3[nH+]c1-2	mol17986	c1ccc2c(c1)CCc1cc3ccn4ccnc4c3nc1-2
3.53	Baltruschat ChEMBL	2	1	c1ccc2c(c1)CCc1[nH+]c3c(ccn4cc[nH+]c34)cc1-2	c1ccc2c(c1)CCc1[nH+]c3c(ccn4ccnc34)cc1-2,c1ccc2c(c1)CCc1nc3c(ccn4cc[nH+]c34)cc1-2	mol17987	c1ccc2c(c1)CCc1nc3c(ccn4ccnc34)cc1-2
2.43	Baltruschat ChEMBL	2	1	c1ccc2cc3[nH+]c4c(ccn5cc[nH+]c45)cc3cc2c1	c1ccc2cc3[nH+]c4c(ccn5ccnc45)cc3cc2c1,c1ccc2cc3nc4c(ccn5cc[nH+]c45)cc3cc2c1	mol17988	c1ccc2cc3nc4c(ccn5ccnc45)cc3cc2c1
4.23	Baltruschat ChEMBL	2	1	Cc1ccc2ccn3cc[nH+]c3c2[nH+]1	Cc1ccc2ccn3cc[nH+]c3c2n1,Cc1ccc2ccn3ccnc3c2[nH+]1	mol17989	Cc1ccc2ccn3ccnc3c2n1
4.63	Baltruschat ChEMBL	2	1	Cc1cc2ccn3cc[nH+]c3c2[nH+]c1C	Cc1cc2ccn3ccnc3c2[nH+]c1C,Cc1cc2ccn3cc[nH+]c3c2nc1C	mol17990	Cc1cc2ccn3ccnc3c2nc1C
0.84	Baltruschat ChEMBL	3	2	C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3[nH+]c12	C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3[nH+]c12,CN(C)CCNC(=O)c1cccc2[nH+]c3ccccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3nc12	mol17991	CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12
3.49	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c(-c3ccccc3)c3ccccc3[nH+]c12	CN(C)CCNC(=O)c1cccc2c(-c3ccccc3)c3ccccc3[nH+]c12,C[NH+](C)CCNC(=O)c1cccc2c(-c3ccccc3)c3ccccc3nc12	mol17992	CN(C)CCNC(=O)c1cccc2c(-c3ccccc3)c3ccccc3nc12
3.07	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2ccc[nH+]c12	C[NH+](C)CCNC(=O)c1cccc2cccnc12,CN(C)CCNC(=O)c1cccc2ccc[nH+]c12	mol17993	CN(C)CCNC(=O)c1cccc2cccnc12
4.54	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)cc1	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1	mol17999	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
3.48	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1,FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)cn1,FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)c[nH+]1,FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1,FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)cn1	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1	mol18000	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cn1
3.26	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1,FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1,FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)nc1,FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)[nH+]c1,FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)nc1	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1	mol18001	FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)nc1
7.86	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccc(Nc2nc(CCC[NH+]3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc(Nc2[nH+]c(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc([NH2+]c2nc(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)cc1,FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)nc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)cc1	FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1	mol18002	FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
7.68	Baltruschat ChEMBL	1	0	CN1CC[NH+](Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1,CN1CCN(Cc2nc3cc(-c4ncccc4C(F)(F)F)ccc3c(Nc3ccc(C(F)(F)F)cc3)[nH+]2)CC1,CN1CCN(Cc2nc([NH2+]c3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1,C[NH+]1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1,CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3[nH+]2)CC1,CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4[nH+]cccc4C(F)(F)F)cc3n2)CC1	CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1	mol18003	CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
7.51	Baltruschat ChEMBL	1	0	C[C@H]1CN(Cc2nc3cc(-c4ncccc4C(F)(F)F)ccc3c(Nc3ccc(C(F)(F)F)cc3)[nH+]2)C[C@H](C)O1,C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3[nH+]2)C[C@H](C)O1,C[C@H]1C[NH+](Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1,C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4[nH+]cccc4C(F)(F)F)cc3n2)C[C@H](C)O1,C[C@H]1CN(Cc2nc([NH2+]c3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1	C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1	mol18004	CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1
3.7	Baltruschat ChEMBL	1	0	COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2[nH+]1,COCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)[nH+]1,COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3[nH+]cccc3C(F)(F)F)cc2n1,COCc1nc([NH2+]c2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1	COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1	mol18005	COCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1
5.5	Baltruschat ChEMBL	1	0	C[N+](C)(C)Cc1ccc(S)cc1	C[N+](C)(C)Cc1ccc([S-])cc1	mol18006	C[N+](C)(C)Cc1ccc(S)cc1
8.7	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.71000003814697	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
1.9099999666214	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.5	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
8.35999965667725	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.52999973297119	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.2799997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
10.5299997329712	QSARToolbox	-1	-2	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	N[C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
8.23999977111816	QSARToolbox	0	-1	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	N[C@H](CS)C(=O)[O-],N[C@H](C[S-])C(=O)O,[NH3+][C@H](C[S-])C(=O)[O-]	mol18007	NC(CS)C(=O)O
1.82000005245209	QSARToolbox	1	0	[NH3+][C@H](CS)C(=O)O	[NH3+][C@H](C[S-])C(=O)O,[NH3+][C@H](CS)C(=O)[O-],N[C@H](CS)C(=O)O	mol18007	NC(CS)C(=O)O
9.2	Baltruschat ChEMBL	-1	-2	O[C@@H](C[S-])[C@@H](O)CS	O[C@@H](C[S-])[C@@H](O)C[S-]	mol18008	O[C@@H](CS)[C@@H](O)CS
6.0	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(CCc3ccccc3)cccn2c1CC#N	Cc1nc2c(CCc3ccccc3)cccn2c1CC#N	mol18009	Cc1nc2c(CCc3ccccc3)cccn2c1CC#N
7.2	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(/C=C\c3ccccc3)cccn2c1C	Cc1nc2c(/C=C\c3ccccc3)cccn2c1C	mol18010	Cc1nc2c(/C=C\c3ccccc3)cccn2c1C
6.81	Baltruschat ChEMBL	1	0	Cc1nc2c(OCc3ccccc3)cccn2c1[NH3+],Cc1[nH+]c2c(OCc3ccccc3)cccn2c1N	Cc1nc2c(OCc3ccccc3)cccn2c1N	mol18011	Cc1nc2c(OCc3ccccc3)cccn2c1N
7.0	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(OCc3ccccc3)cccn2c1C	Cc1nc2c(OCc3ccccc3)cccn2c1C	mol18012	Cc1nc2c(OCc3ccccc3)cccn2c1C
2.0	Baltruschat ChEMBL	1	0	OCc1c(C(F)(F)F)[nH+]c2c(OCc3ccccc3)cccn12	OCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12	mol18013	OCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12
6.75	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(/C=C/Cc3ccccc3)cccn2c1N,Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1[NH3+]	Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N	mol18014	Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1N
5.5	Baltruschat ChEMBL	1	0	Cc1c(CC#N)[nH+]c2c(OCc3ccccc3)cccn12	Cc1c(CC#N)nc2c(OCc3ccccc3)cccn12	mol18015	Cc1c(CC#N)nc2c(OCc3ccccc3)cccn12
5.7	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(/C=C/Cc3ccccc3)cccn2c1CC#N	Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1CC#N	mol18016	Cc1nc2c(/C=C/Cc3ccccc3)cccn2c1CC#N
7.2	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(/C=C/c3ccccc3)cccn2c1C	Cc1nc2c(/C=C/c3ccccc3)cccn2c1C	mol18017	Cc1nc2c(/C=C/c3ccccc3)cccn2c1C
7.5	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(CCc3ccccc3)cccn2c1C	Cc1nc2c(CCc3ccccc3)cccn2c1C	mol18018	Cc1nc2c(CCc3ccccc3)cccn2c1C
2.0	Baltruschat ChEMBL	1	0	N#CCc1c(C(F)(F)F)[nH+]c2c(OCc3ccccc3)cccn12	N#CCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12	mol18019	N#CCc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12
7.3	Baltruschat ChEMBL	1	0	Cc1nc2c(CCc3ccccc3)cccn2c1[NH3+],Cc1[nH+]c2c(CCc3ccccc3)cccn2c1N	Cc1nc2c(CCc3ccccc3)cccn2c1N	mol18020	Cc1nc2c(CCc3ccccc3)cccn2c1N
2.0	Baltruschat ChEMBL	1	0	Cc1c(C(F)(F)F)[nH+]c2c(OCc3ccccc3)cccn12	Cc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12	mol18021	Cc1c(C(F)(F)F)nc2c(OCc3ccccc3)cccn12
5.1	Baltruschat ChEMBL	1	0	Cc1nc2c(CCc3ccccc3)nccn2c1[NH3+],Cc1nc2c(CCc3ccccc3)[nH+]ccn2c1N,Cc1[nH+]c2c(CCc3ccccc3)nccn2c1N	Cc1nc2c(CCc3ccccc3)nccn2c1N	mol18022	Cc1nc2c(CCc3ccccc3)nccn2c1N
6.0	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(C/C=C/c3ccccc3)cccn2c1CC#N	Cc1nc2c(C/C=C/c3ccccc3)cccn2c1CC#N	mol18023	Cc1nc2c(C/C=C/c3ccccc3)cccn2c1CC#N
5.67	Baltruschat ChEMBL	1	0	Cc1ccn2c(CC#N)c(C)[nH+]c2c1OCc1ccccc1	Cc1ccn2c(CC#N)c(C)nc2c1OCc1ccccc1	mol18024	Cc1ccn2c(CC#N)c(C)nc2c1OCc1ccccc1
4.8	Baltruschat ChEMBL	1	0	Cc1nc2c(OCc3ccccc3)[nH+]ccn2c1C,Cc1[nH+]c2c(OCc3ccccc3)nccn2c1C	Cc1nc2c(OCc3ccccc3)nccn2c1C	mol18025	Cc1nc2c(OCc3ccccc3)nccn2c1C
6.1	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(OCc3ccccc3)cccn2c1CO	Cc1nc2c(OCc3ccccc3)cccn2c1CO	mol18027	Cc1nc2c(OCc3ccccc3)cccn2c1CO
4.6	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(OCc3ccccc3)nccn2c1N,Cc1nc2c(OCc3ccccc3)nccn2c1[NH3+],Cc1nc2c(OCc3ccccc3)[nH+]ccn2c1N	Cc1nc2c(OCc3ccccc3)nccn2c1N	mol18028	Cc1nc2c(OCc3ccccc3)nccn2c1N
4.4	Baltruschat ChEMBL	1	0	O=c1cc([C@@H]2CC[NH2+][C@H](Cc3ccccc3)C2)o[nH]1	O=c1cc([C@@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1	mol18029	O=c1cc([C@@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1
4.9	Baltruschat ChEMBL	1	0	O=c1cc([C@H]2CC[NH2+][C@H](Cc3ccccc3)C2)o[nH]1	O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1	mol18030	O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1
3.69	Baltruschat ChEMBL	1	0	c1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1,c1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1,c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1	c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1	mol18031	c1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
4.0	Baltruschat ChEMBL	1	0	FC(F)(F)c1ccccc1-c1nc(-c2ccc3[nH+]c[nH]c3c2)no1,FC(F)(F)c1ccccc1-c1[nH+]c(-c2ccc3nc[nH]c3c2)no1,FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)[nH+]o1	FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)no1	mol18032	FC(F)(F)c1ccccc1-c1nc(-c2ccc3nc[nH]c3c2)no1
3.25	Baltruschat ChEMBL	1	0	Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1,Brc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1,Brc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1	Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1	mol18033	Brc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
3.77	Baltruschat ChEMBL	1	0	Clc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1,Clc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1,Clc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1	Clc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1	mol18034	Clc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
3.57	Baltruschat ChEMBL	1	0	Fc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1,Fc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1,Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1	Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1	mol18035	Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
4.25	Baltruschat ChEMBL	1	0	OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)[nH+]o2)cc1,OCCCCCc1ccc(-c2nc(-c3ccc4[nH+]c[nH]c4c3)no2)cc1,OCCCCCc1ccc(-c2[nH+]c(-c3ccc4nc[nH]c4c3)no2)cc1	OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1	mol18036	OCCCCCc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
4.22	Baltruschat ChEMBL	1	0	c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)[nH+]o3)ccc2c1,c1ccc2cc(-c3[nH+]c(-c4ccc5nc[nH]c5c4)no3)ccc2c1,c1ccc2cc(-c3nc(-c4ccc5[nH+]c[nH]c5c4)no3)ccc2c1	c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)no3)ccc2c1	mol18037	c1ccc2cc(-c3nc(-c4ccc5nc[nH]c5c4)no3)ccc2c1
0.7	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)[NH2+]c1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2c[nH+]c3[nH]nc(OC)c3c2)c1F,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH][nH+]c(OC)c3c2)c1F	CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F	mol18038	CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
4.5	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)[nH+]cnc23)c1F,CCCS(=O)(=O)[NH2+]c1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)nc[nH+]c23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c([NH3+])ncnc23)c1F	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F	mol18039	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F
3.6	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c([NH3+])ncnc23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)nc[nH+]c23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)[nH+]cnc23)c1F,CCCS(=O)(=O)[NH2+]c1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F	mol18040	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F
3.6	Baltruschat ChEMBL	1	0	Nc1nc[nH+]c2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12,Nc1ncnc2c(C(=O)Nc3c(Cl)ccc([NH2+]S(=O)(=O)CCCF)c3F)csc12,[NH3+]c1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12,Nc1[nH+]cnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12	Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12	mol18041	Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
10.4	Baltruschat ChEMBL	0	-1	CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	CCCCCCn1cc(CCCN[C@@H]2[C@@H]([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)nn1,CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]2O)nn1,CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]2O)nn1	mol18042	CCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
9.9	Baltruschat ChEMBL	1	0	CCCCCCCCCCn1cc(CCC[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1,CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1	CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18043	CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
9.4	Baltruschat ChEMBL	1	0	CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCn1cc(CCC[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18044	CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
9.1	Baltruschat ChEMBL	1	0	CCCCCCCCCCCn1cc(CC[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18045	CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
9.1	Baltruschat ChEMBL	1	0	CCCCCCCCCn1cc(CC[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1,CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1	CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18046	CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
9.1	Baltruschat ChEMBL	1	0	CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1,CCCCCCCCn1cc(CC[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18047	CCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.8	Baltruschat ChEMBL	1	0	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)n[nH+]2)[C@H](O)[C@H]1O,O[C@@H]1[C@@H](O)[C@H](O)[C@@H]([NH2+]Cc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O,O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)[nH+]n2)[C@H](O)[C@H]1O	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O	mol18048	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O
7.7	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18049	CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.7	Baltruschat ChEMBL	1	0	CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1,CCCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18050	CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.2	Baltruschat ChEMBL	1	0	CCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18051	CCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.1	Baltruschat ChEMBL	1	0	CCCOCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18052	CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.1	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18053	CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.1	Baltruschat ChEMBL	1	0	CCCCCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1,CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1	CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18054	CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
7.1	Baltruschat ChEMBL	1	0	CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[nH+]n1,CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)n[nH+]1,CCCCCCCCCn1cc(C[NH2+][C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	mol18055	CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
10.96	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)c1ccc(Cl)cc1	C[N-]S(=O)(=O)c1ccc(Cl)cc1	mol18056	CNS(=O)(=O)c1ccc(Cl)cc1
11.1000003814697	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(Cl)cc1	C[N-]S(=O)(=O)c1ccc(Cl)cc1	mol18056	CNS(=O)(=O)c1ccc(Cl)cc1
11.1	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(Cl)cc1	C[N-]S(=O)(=O)c1ccc(Cl)cc1	mol18056	CNS(=O)(=O)c1ccc(Cl)cc1
7.52	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)c1nnc(NC(C)=O)s1	C[N-]S(=O)(=O)c1nnc(NC(C)=O)s1	mol18057	CNS(=O)(=O)c1nnc(NC(C)=O)s1
8.45	Baltruschat ChEMBL	2	1	CN(C)CC[NH+](C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12,CN(CC[NH+](C)C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12	CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12,CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12	mol18058	CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
9.45	Baltruschat ChEMBL	1	0	CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12,CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12	CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12	mol18058	CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
3.1	Baltruschat ChEMBL	3	2	CN(CC[NH+](C)C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12,CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12	CN(C)CC[NH+](C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12,CN(CC[NH+](C)C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12	mol18058	CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
4.2	Baltruschat ChEMBL	3	2	CN(CC[NH+](C)C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12,CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12	CN(C)CC[NH+](C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CCN(C)Cc1c2ccccc2c(C[NH+](C)CC[NH+](C)C)c2ccccc12,CN(CC[NH+](C)C)Cc1c2ccccc2c(CN(C)CC[NH+](C)C)c2ccccc12,CN(C)CC[NH+](C)Cc1c2ccccc2c(C[NH+](C)CCN(C)C)c2ccccc12	mol18058	CN(C)CCN(C)Cc1c2ccccc2c(CN(C)CCN(C)C)c2ccccc12
5.2	Baltruschat ChEMBL	3	2	CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCCN(CC)C3)c3ccccc23)C1,CCN1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	mol18059	CCN1CCCC(NCc2c3ccccc3c(CNC3CCCN(CC)C3)c3ccccc23)C1
9.15	Baltruschat ChEMBL	1	0	CCN1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CCN1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCCN(CC)C3)c3ccccc23)C1	CCN1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCCN(CC)C3)c3ccccc23)C1	mol18059	CCN1CCCC(NCc2c3ccccc3c(CNC3CCCN(CC)C3)c3ccccc23)C1
2.4	Baltruschat ChEMBL	4	3	CC[NH+]1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	mol18059	CCN1CCCC(NCc2c3ccccc3c(CNC3CCCN(CC)C3)c3ccccc23)C1
3.0	Baltruschat ChEMBL	4	3	CC[NH+]1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1,CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1	mol18059	CCN1CCCC(NCc2c3ccccc3c(CNC3CCCN(CC)C3)c3ccccc23)C1
8.4	Baltruschat ChEMBL	2	1	CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12,C[NH+](C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CC[NH2+]Cc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CCNCc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12	CN(C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CCNCc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12	mol18060	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
9.4	Baltruschat ChEMBL	1	0	CN(C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CCNCc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12	mol18060	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
3.9	Baltruschat ChEMBL	4	3	C[NH+](C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12	C[NH+](C)CCNCc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12,CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12	mol18060	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
5.35	Baltruschat ChEMBL	3	2	C[NH+](C)CCNCc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12,CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12	CN(C)CC[NH2+]Cc1c2ccccc2c(C[NH2+]CCN(C)C)c2ccccc12,C[NH+](C)CCNCc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CC[NH2+]Cc1c2ccccc2c(CNCC[NH+](C)C)c2ccccc12,CN(C)CCNCc1c2ccccc2c(C[NH2+]CC[NH+](C)C)c2ccccc12	mol18060	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12
7.5	Baltruschat ChEMBL	1	0	c1ccc2c(CNCC[NH+]3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1,c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	mol18061	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1
8.5	Baltruschat ChEMBL	1	0	c1ccc2c(CNCC[NH+]3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1,c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	mol18061	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1
3.85	Baltruschat ChEMBL	4	3	c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(C[NH2+]CC[NH+]3CCOCC3)c2c1	c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(C[NH2+]CCN3CCOCC3)c2c1,c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(CNCC[NH+]3CCOCC3)c2c1	mol18061	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1
6.3	Baltruschat ChEMBL	2	1	c1ccc2c(CNCC[NH+]3CCOCC3)c3ccccc3c(CNCC[NH+]3CCOCC3)c2c1,c1ccc2c(C[NH2+]CC[NH+]3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1,c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCC[NH+]3CCOCC3)c2c1,c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(C[NH2+]CCN3CCOCC3)c2c1	c1ccc2c(CNCC[NH+]3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1,c1ccc2c(C[NH2+]CCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1	mol18061	c1ccc2c(CNCCN3CCOCC3)c3ccccc3c(CNCCN3CCOCC3)c2c1
3.74	Baltruschat ChEMBL	1	0	CC(C)C[C@H](CN)c1[nH]nn[nH+]1,CC(C)C[C@H](C[NH3+])c1nnn[nH]1,CC(C)C[C@H](CN)c1n[nH+]n[nH]1,CC(C)C[C@H](CN)c1nn[nH+][nH]1	CC(C)C[C@H](CN)c1nnn[nH]1	mol18062	CC(C)CC(CN)c1nnn[nH]1
7.18	Baltruschat ChEMBL	1	0	NCC1(Cc2[nH+][nH]c(=O)o2)CCCCC1,[NH3+]CC1(Cc2n[nH]c(=O)o2)CCCCC1	NCC1(Cc2n[nH]c(=O)o2)CCCCC1	mol18063	NCC1(Cc2n[nH]c(=O)o2)CCCCC1
5.24	Baltruschat ChEMBL	1	0	[NH3+]CC1(Cc2noc(=O)[nH]2)CCCCC1,NCC1(Cc2[nH]c(=O)o[nH+]2)CCCCC1	NCC1(Cc2noc(=O)[nH]2)CCCCC1	mol18064	NCC1(Cc2noc(=O)[nH]2)CCCCC1
7.42	Baltruschat ChEMBL	1	0	COCCOCCCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,COCCOCCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18065	COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
9.0	Baltruschat ChEMBL	0	-1	COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1	COCCOCCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18065	COCCOCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
5.57	Baltruschat ChEMBL	1	0	COCCN(CCOC)Cc1cc2cc(S([NH3+])(=O)=O)oc2s1,COCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	mol18066	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
8.95	Baltruschat ChEMBL	0	-1	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCN(CCOC)Cc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18066	COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
7.85	Baltruschat ChEMBL	1	0	CCCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,CCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	CCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18067	CCCNCc1cc2cc(S(N)(=O)=O)oc2s1
9.4	Baltruschat ChEMBL	0	-1	CCCNCc1cc2cc(S(N)(=O)=O)oc2s1	CCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18067	CCCNCc1cc2cc(S(N)(=O)=O)oc2s1
7.02	Baltruschat ChEMBL	1	0	NS(=O)(=O)c1cc2cc(CNCc3cccc[nH+]3)sc2o1,NS(=O)(=O)c1cc2cc(C[NH2+]Cc3ccccn3)sc2o1,[NH3+]S(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1	NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1	mol18068	NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
9.08	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1	[NH-]S(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1	mol18068	NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
7.25	Baltruschat ChEMBL	1	0	COCCCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,COCCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18069	COCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
9.0	Baltruschat ChEMBL	0	-1	COCCCNCc1cc2cc(S(N)(=O)=O)oc2s1	COCCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18069	COCCCNCc1cc2cc(S(N)(=O)=O)oc2s1
5.55	Baltruschat ChEMBL	1	0	COCCOCCN(CCOC)Cc1cc2cc(S([NH3+])(=O)=O)oc2s1,COCCOCC[NH+](CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	mol18070	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
8.85	Baltruschat ChEMBL	0	-1	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1	COCCOCCN(CCOC)Cc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18070	COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
6.55	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc2cc(CNCCF)sc2o1,NS(=O)(=O)c1cc2cc(C[NH2+]CCF)sc2o1	NS(=O)(=O)c1cc2cc(CNCCF)sc2o1	mol18071	NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
9.0	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2cc(CNCCF)sc2o1	[NH-]S(=O)(=O)c1cc2cc(CNCCF)sc2o1	mol18071	NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
8.05	Baltruschat ChEMBL	1	0	CC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1,CCNCc1cc2cc(S([NH3+])(=O)=O)oc2s1	CCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18072	CCNCc1cc2cc(S(N)(=O)=O)oc2s1
9.55	Baltruschat ChEMBL	0	-1	CCNCc1cc2cc(S(N)(=O)=O)oc2s1	CCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18072	CCNCc1cc2cc(S(N)(=O)=O)oc2s1
7.85	Baltruschat ChEMBL	1	0	C[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1,CNCc1cc2cc(S([NH3+])(=O)=O)oc2s1	CNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18073	CNCc1cc2cc(S(N)(=O)=O)oc2s1
9.25	Baltruschat ChEMBL	0	-1	CNCc1cc2cc(S(N)(=O)=O)oc2s1	CNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18073	CNCc1cc2cc(S(N)(=O)=O)oc2s1
7.65	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc2cc(CNCCCCO)sc2o1,NS(=O)(=O)c1cc2cc(C[NH2+]CCCCO)sc2o1	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1	mol18074	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1
9.16	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1	[NH-]S(=O)(=O)c1cc2cc(CNCCCCO)sc2o1	mol18074	NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1
7.55	Baltruschat ChEMBL	1	0	CC(C)CNCc1cc2cc(S([NH3+])(=O)=O)oc2s1,CC(C)C[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1	mol18075	CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1
9.1	Baltruschat ChEMBL	0	-1	CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1	CC(C)CNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol18075	CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1
4.0	Baltruschat ChEMBL	2	1	CCOc1ccccc1C[C@H](c1ccccc1)[NH+]1CC[NH2+]CC1	CCOc1ccccc1C[C@H](c1ccccc1)N1CC[NH2+]CC1,CCOc1ccccc1C[C@H](c1ccccc1)[NH+]1CCNCC1	mol18076	CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
1.8	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)[NH2+]c1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH][nH+]c(OC)c23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2nc[nH+]c3[nH]nc(OC)c23)c1F,CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2[nH+]cnc3[nH]nc(OC)c23)c1F	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F	mol18077	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2ncnc3[nH]nc(OC)c23)c1F
3.95	Baltruschat ChEMBL	0	-1	O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1	O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[n-]1,O=C([O-])C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1	mol18082	O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1
4.24	Baltruschat ChEMBL	0	-1	O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1	O=C([O-])CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1,O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[n-]1	mol18083	O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(F)ccc2[nH]1
4.71	Baltruschat ChEMBL	0	-1	CC(=O)Nc1nc(C)c(-c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2)s1	CC(=O)Nc1nc(C)c(-c2cnc(F)c([N-]S(=O)(=O)c3sc(C)nc3C)c2)s1	mol18084	CC(=O)Nc1nc(C)c(-c2cnc(F)c(NS(=O)(=O)c3sc(C)nc3C)c2)s1
1.3	Baltruschat ChEMBL	1	0	CC[C@H](NC(=O)c1ccccc1[NH2+]S(=O)(=O)c1ccccc1)c1ccccc1	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1	mol18085	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1
7.5	Baltruschat ChEMBL	0	-1	CC[C@H](NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	CC[C@H](NC(=O)c1cc(OC)ccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1	mol18086	CC[C@H](NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
3.8	Baltruschat ChEMBL	1	0	CC[C@H](NC(=O)c1cc(F)ccc1[NH2+]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	CC[C@H](NC(=O)c1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	mol18087	CC[C@H](NC(=O)c1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
4.0	Baltruschat ChEMBL	1	0	CC[C@H](NC(=O)c1ccccc1[NH2+]S(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	mol18088	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
0.7	Baltruschat ChEMBL	1	0	CC[C@H](NC(=O)c1ccccc1[NH2+]S(=O)(=O)c1ccc(C)cc1)c1ccccc1	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	mol18089	CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
5.4	Baltruschat ChEMBL	0	-1	O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccccc1	O=c1[nH]c2cc(Cl)ccc2c([O-])c1-c1ccccc1,O=c1[n-]c2cc(Cl)ccc2c(O)c1-c1ccccc1	mol18090	O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1ccccc1
6.5	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2nc([O-])c(O)[nH+]c2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH+]c(O)c([O-])nc2c1	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c([O-])nc2c1,O=[N+]([O-])c1cc([N+](=O)[O-])c2nc([O-])c(O)nc2c1	mol18091	O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
7.3	Baltruschat ChEMBL	1	0	[O-]/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](C[n+]2ccc(/C=N/[O-])cc2)cc1	mol18094	O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1
11.6	Baltruschat ChEMBL	1	0	[NH3+]CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,NCCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol18108	NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
7.0	Baltruschat ChEMBL	-3	-4	CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol18109	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
7.0	Baltruschat ChEMBL	-3	-4	CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol18110	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
7.0	Baltruschat ChEMBL	-2	-3	B[P@@](=O)(OC[C@H]1O[C@@H](n2c[nH+]c3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]c(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])O,B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c([NH3+])nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)[nH+]c32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-]	B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-]	mol18111	BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O
7.0	Baltruschat ChEMBL	-2	-3	B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)(O)C(Cl)(Cl)P(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O	B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-]	mol18112	BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
7.0	Baltruschat ChEMBL	-2	-3	B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)[nH+]c32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2c[nH+]c3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c([NH3+])nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]c(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O,B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)(O)C(Cl)(Cl)P(=O)([O-])[O-]	B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-]	mol18113	BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
7.0	Baltruschat ChEMBL	-2	-3	CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol18114	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
7.0	Baltruschat ChEMBL	-2	-3	CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1	CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol18115	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
8.4	Baltruschat ChEMBL	-2	-3	B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)(O)CP(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])O,B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-]	B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-]	mol18116	BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
8.4	Baltruschat ChEMBL	-2	-3	B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)(O)CP(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])O,B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c([NH3+])nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]c(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2c[nH+]c3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-],B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)[nH+]c32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-]	B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@](=O)([O-])CP(=O)([O-])[O-]	mol18117	BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
8.1	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[NH+]3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1	mol18118	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1
6.8	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)[NH+]1CCC(O)CC1	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@H](c1ccccc1)N1CCC(O)CC1	mol18119	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1
4.6	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[NH+]3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1	mol18120	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1
2.5	Baltruschat ChEMBL	1	0	O=C1CN([C@@H](C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)[NH+]4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1	O=C1CN([C@H](C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1	mol18121	O=C1CN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCNC(=O)C4)cc3)cc2)c2ccccc2)CCN1
6.63	Baltruschat ChEMBL	1	0	COc1ccc(-c2[nH+]ccn2-c2cc(OC)c(OC)c(OC)c2)cc1F	COc1ccc(-c2nccn2-c2cc(OC)c(OC)c(OC)c2)cc1F	mol18122	COc1ccc(-c2nccn2-c2cc(OC)c(OC)c(OC)c2)cc1F
6.82	Baltruschat ChEMBL	1	0	COc1ccc(-c2c[nH+]cn2-c2cc(OC)c(OC)c(OC)c2)cc1	COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1	mol18123	COc1ccc(-c2cncn2-c2cc(OC)c(OC)c(OC)c2)cc1
5.58	Baltruschat ChEMBL	1	0	COc1cc(-n2c[nH+]cc2-c2ccc3ccccc3c2)cc(OC)c1OC	COc1cc(-n2cncc2-c2ccc3ccccc3c2)cc(OC)c1OC	mol18124	COc1cc(-n2cncc2-c2ccc3ccccc3c2)cc(OC)c1OC
4.2	Baltruschat ChEMBL	0	-1	COc1ccc(C(=O)O)cc1-c1ccc(C#CCO)s1	COc1ccc(C(=O)[O-])cc1-c1ccc(C#CCO)s1	mol18125	COc1ccc(C(=O)O)cc1-c1ccc(C#CCO)s1
4.2	Baltruschat ChEMBL	0	-1	COc1cc(C)c(C(=O)O)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(C(=O)[O-])cc1-c1ccc(C#CCO)s1	mol18126	COc1cc(C)c(C(=O)O)cc1-c1ccc(C#CCO)s1
5.5	Baltruschat ChEMBL	0	-1	COc1cc(C)c(-c2noc(=O)[nH]2)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(-c2noc(=O)[n-]2)cc1-c1ccc(C#CCO)s1	mol18127	COc1cc(C)c(-c2noc(=O)[nH]2)cc1-c1ccc(C#CCO)s1
6.6	Baltruschat ChEMBL	1	0	COc1cc(C)c(-c2[nH]cc[nH+]2)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(-c2ncc[nH]2)cc1-c1ccc(C#CCO)s1	mol18128	COc1cc(C)c(-c2ncc[nH]2)cc1-c1ccc(C#CCO)s1
4.0	Baltruschat ChEMBL	0	-1	COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(C(=O)[N-]S(C)(=O)=O)cc1-c1ccc(C#CCO)s1	mol18129	COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1
4.8	Baltruschat ChEMBL	0	-1	COc1cc(C)c(S(=O)(=O)NC(C)=O)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(S(=O)(=O)[N-]C(C)=O)cc1-c1ccc(C#CCO)s1	mol18130	COc1cc(C)c(S(=O)(=O)NC(C)=O)cc1-c1ccc(C#CCO)s1
3.8	Baltruschat ChEMBL	0	-1	COc1cc(C)c(C(=O)NS(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(C(=O)[N-]S(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1	mol18131	COc1cc(C)c(C(=O)NS(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1
4.8	Baltruschat ChEMBL	0	-1	COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1	COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)[N-]S(=O)(=O)c1ccccc1	mol18132	COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1
4.7	Baltruschat ChEMBL	0	-1	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1	COc1cccc(S(=O)(=O)[N-]C(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1	mol18133	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
3.8	Baltruschat ChEMBL	0	-1	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1	COc1cccc(S(=O)(=O)[N-]C(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1	mol18134	COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(Cl)cc2OC)c1
4.4	Baltruschat ChEMBL	0	-1	COc1cc(C)c(S(=O)(=O)NC(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1	COc1cc(C)c(S(=O)(=O)[N-]C(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1	mol18135	COc1cc(C)c(S(=O)(=O)NC(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1
8.92	Baltruschat ChEMBL	1	0	C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1	C[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	mol18136	CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
8.29	Baltruschat ChEMBL	1	0	NC(=[NH2+])Oc1ccccc1	N=C(N)Oc1ccccc1	mol18168	N=C(N)Oc1ccccc1
7.01	Baltruschat ChEMBL	1	0	CN1CC[NH+](c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,CN1CCN(c2[nH+]c(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,C[NH+]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	mol18169	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
6.84	Baltruschat ChEMBL	1	0	CN1CCN(c2[nH+]c(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1,CN1CC[NH+](c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1,C[NH+]1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1	mol18170	CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
7.76	Baltruschat ChEMBL	1	0	CCCN1CC[NH+](c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,CCC[NH+]1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1	mol18171	CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
8.77	Baltruschat ChEMBL	1	0	CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH2+]CC3)cc2)c1,CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([NH+]3CCNCC3)cc2)c1	CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1	mol18172	CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
8.8	Baltruschat ChEMBL	1	0	CNCCc1[nH+]c(-c2cn(C)c3ccccc23)no1,CNCCc1nc(-c2cn(C)c3ccccc23)[nH+]o1,C[NH2+]CCc1nc(-c2cn(C)c3ccccc23)no1	CNCCc1nc(-c2cn(C)c3ccccc23)no1	mol18173	CNCCc1nc(-c2cn(C)c3ccccc23)no1
7.9	Baltruschat ChEMBL	1	0	Cn1cc(-c2noc(C3=CCC[NH2+]C3)n2)c2ccccc21,Cn1cc(-c2nc(C3=CCCNC3)o[nH+]2)c2ccccc21,Cn1cc(-c2noc(C3=CCCNC3)[nH+]2)c2ccccc21	Cn1cc(-c2noc(C3=CCCNC3)n2)c2ccccc21	mol18174	Cn1cc(-c2noc(C3=CCCNC3)n2)c2ccccc21
5.6	Baltruschat ChEMBL	1	0	Cn1cc(-c2noc(C[NH+](C)C)n2)c2ccccc21,CN(C)Cc1[nH+]c(-c2cn(C)c3ccccc23)no1,CN(C)Cc1nc(-c2cn(C)c3ccccc23)[nH+]o1	CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1	mol18175	CN(C)Cc1nc(-c2cn(C)c3ccccc23)no1
6.4	Baltruschat ChEMBL	1	0	Cn1cc(-c2nc(CN)o[nH+]2)c2ccccc21,Cn1cc(-c2noc(C[NH3+])n2)c2ccccc21,Cn1cc(-c2noc(CN)[nH+]2)c2ccccc21	Cn1cc(-c2noc(CN)n2)c2ccccc21	mol18176	Cn1cc(-c2noc(CN)n2)c2ccccc21
6.5	Baltruschat ChEMBL	1	0	C[NH2+]Cc1nc(-c2cn(C)c3ccccc23)no1,CNCc1[nH+]c(-c2cn(C)c3ccccc23)no1,CNCc1nc(-c2cn(C)c3ccccc23)[nH+]o1	CNCc1nc(-c2cn(C)c3ccccc23)no1	mol18177	CNCc1nc(-c2cn(C)c3ccccc23)no1
7.7	Baltruschat ChEMBL	1	0	CN(C)CCc1nc(-c2cn(C)c3ccccc23)[nH+]o1,Cn1cc(-c2noc(CC[NH+](C)C)n2)c2ccccc21,CN(C)CCc1[nH+]c(-c2cn(C)c3ccccc23)no1	CN(C)CCc1nc(-c2cn(C)c3ccccc23)no1	mol18178	CN(C)CCc1nc(-c2cn(C)c3ccccc23)no1
5.6	Baltruschat ChEMBL	1	0	[NH3+]CCc1c[nH]c2c1C(=O)C(=O)C=C2O	NCCc1c[nH]c2c1C(=O)C(=O)C=C2O,[NH3+]CCc1c[nH]c2c1C(=O)C(=O)C=C2[O-]	mol18179	NCCc1c[nH]c2c1C(=O)C(=O)C=C2O
6.5	Baltruschat ChEMBL	1	0	NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O,NCCc1c[nH]c2c1C(=O)C(=O)C(C1=C(O)C(=O)c3c(CC[NH3+])c[nH]c3C1=O)=C2O,[NH3+]CCc1c[nH]c2c1C(=O)C([O-])=C(C1=C(O)c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O,[NH3+]CCc1c[nH]c2c1C(=O)C(O)=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O	[NH3+]CCc1c[nH]c2c1C(=O)C([O-])=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O,NCCc1c[nH]c2c1C(=O)C(=O)C(C1=C(O)C(=O)c3c(CC[NH3+])c[nH]c3C1=O)=C2[O-],NCCc1c[nH]c2c1C(=O)C([O-])=C(C1=C(O)c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O,NCCc1c[nH]c2c1C(=O)C(=O)C(C1=C([O-])C(=O)c3c(CC[NH3+])c[nH]c3C1=O)=C2O,NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CCN)c3C(=O)C1=O)C2=O,NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O	mol18180	NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CCN)c3C(=O)C1=O)C2=O
5.5	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)[nH+]1,C[C@H](CO)[NH2+]c1cc(C(=O)[O-])nc(SCc2ccccc2)n1,C[C@H](CO)Nc1cc(C(=O)[O-])[nH+]c(SCc2ccccc2)n1,C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc(C(=O)[O-])nc(SCc2ccccc2)n1	mol18181	C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1
4.9	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc(C(=O)[N-]S(C)(=O)=O)nc(SCc2ccccc2)n1	mol18182	C[C@H](CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1
6.9	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(C)(=O)=O)nc(SCc2ccccc2)n1	mol18183	C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1
5.8	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1	mol18184	C[C@H](CO)Nc1cc(NS(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1
6.6	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(=O)(=O)c2ccccc2)nc(SCc2ccccc2)n1	mol18185	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccccc2)n1
6.5	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)nc(SCc2ccccc2)n1	mol18186	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nc(SCc2ccccc2)n1
6.1	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1	mol18187	C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1
7.3	Baltruschat ChEMBL	0	-1	C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2ccccc2)n1	C[C@H](CO)Nc1cc([N-]S(=O)(=O)N(C)C)nc(SCc2ccccc2)n1	mol18188	C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2ccccc2)n1
4.8	Baltruschat ChEMBL	0	-1	Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(OCC(=O)[O-])cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[n-]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)[O-])cc4C)[nH]c3c2)cc1C	mol18189	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
5.1	Baltruschat ChEMBL	1	0	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc([NH2+]CC(=O)O)cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc([NH2+]CC(=O)[O-])cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc([NH2+]CC(=O)[O-])cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(NCC(=O)[O-])cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C	mol18190	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C
4.3	Baltruschat ChEMBL	1	0	Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C,Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(CCC(=O)[O-])cc4C)[nH]c3c2)cc1C	mol18191	Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(CCC(=O)O)cc4C)[nH]c3c2)cc1C
9.8	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH2+]CC1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCNCC1	mol18192	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCNCC1
9.1	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CC[NH+](c2ccncc2)CC1,O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2cc[nH+]cc2)CC1	O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1	mol18193	O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1
8.9	Baltruschat ChEMBL	1	0	COc1cc(COc2cccc(NC(=O)C3CCN(c4cc[nH+]cc4)CC3)c2)cc(OC)c1,COc1cc(COc2cccc(NC(=O)C3CC[NH+](c4ccncc4)CC3)c2)cc(OC)c1	COc1cc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc(OC)c1	mol18194	COc1cc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc(OC)c1
9.2	Baltruschat ChEMBL	1	0	COc1ccc(COc2cccc(NC(=O)C3CC[NH+](c4ccncc4)CC3)c2)cc1OC,COc1ccc(COc2cccc(NC(=O)C3CCN(c4cc[nH+]cc4)CC3)c2)cc1OC	COc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1OC	mol18195	COc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1OC
9.1	Baltruschat ChEMBL	1	0	CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4cc[nH+]cc4)CC3)c2)cc1,CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CC[NH+](c4ccncc4)CC3)c2)cc1	CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1	mol18196	CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1
9.2	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CC[NH+](c2ccncc2)CC1,O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2cc[nH+]cc2)CC1	O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1	mol18197	O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1
9.2	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2cc[nH+]cc2)CC1,O=C(Nc1cccc(OCc2ccccc2F)c1)C1CC[NH+](c2ccncc2)CC1	O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1	mol18198	O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1
9.0	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2cc[nH+]cc2)CC1,O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CC[NH+](c2ccncc2)CC1	O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1	mol18199	O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
8.9	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ccncc2)CC1,O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2cc[nH+]cc2)CC1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1	mol18200	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
3.0	Baltruschat ChEMBL	2	1	[NH3+]c1ccc([NH+]2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1	Nc1ccc([NH+]2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1,[NH3+]c1ccc(N2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1	mol18201	Nc1ccc(N2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1
8.5	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ccccn2)CC1,O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2cccc[nH+]2)CC1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccccn2)CC1	mol18202	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccccn2)CC1
6.0	Baltruschat ChEMBL	1	0	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ncccn2)CC1,O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2nccc[nH+]2)CC1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ncccn2)CC1	mol18203	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ncccn2)CC1
3.3	Baltruschat ChEMBL	2	1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](Cc2cc[nH+]cc2)CC1	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](Cc2ccncc2)CC1,O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(Cc2cc[nH+]cc2)CC1	mol18204	O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(Cc2ccncc2)CC1
9.4	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1	CC(C)N1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1	mol18205	CC(C)N1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1
7.4	Baltruschat ChEMBL	1	0	NC(=O)COCCN1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1,NC(=O)COCC[NH+]1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	NC(=O)COCCN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	mol18206	NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
6.2	Baltruschat ChEMBL	1	0	NC(=O)CN1CC[NH+]([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1,NC(=O)C[NH+]1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	NC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	mol18207	NC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
6.2	Baltruschat ChEMBL	1	0	NC(=O)C[NH+]1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1,NC(=O)CN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1	mol18208	NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
3.7	Baltruschat ChEMBL	0	-1	C[C@]1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@]1(c2ccccc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18213	CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
6.3	Baltruschat ChEMBL	0	-1	C[C@@]1(Cc2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(Cc2ccccc2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18214	CC1(Cc2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18215	CCCCC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)[C@H](C1CCCC1)C2	O=C([O-])COc1cc2c(c(Cl)c1Cl)C(=O)[C@H](C1CCCC1)C2	mol18216	O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)C(C1CCCC1)C2
5.1	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OC/C=C/CC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OC/C=C/CC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18217	CC1(C2CCCC2)Cc2cc(OC/C=C/CC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18218	CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	CC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	CC[C@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18219	CCC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
3.7	Baltruschat ChEMBL	0	-1	CC(C)(Oc1cc2c(c(Cl)c1Cl)C(=O)[C@@](C)(C1CCCC1)C2)C(=O)O	CC(C)(Oc1cc2c(c(Cl)c1Cl)C(=O)[C@@](C)(C1CCCC1)C2)C(=O)[O-]	mol18220	CC(C)(Oc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)C2)C(=O)O
3.8	Baltruschat ChEMBL	0	-1	O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)[C@@H](CC1CCCC1)C2	O=C([O-])COc1cc2c(c(Cl)c1Cl)C(=O)[C@@H](CC1CCCC1)C2	mol18221	O=C(O)COc1cc2c(c(Cl)c1Cl)C(=O)C(CC1CCCC1)C2
5.7	Baltruschat ChEMBL	0	-1	C[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18222	C[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
3.5	Baltruschat ChEMBL	0	-1	CC[C@@H](C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	CC[C@@H](C)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl	mol18223	CCC(C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
3.9	Baltruschat ChEMBL	0	-1	CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18224	CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18225	CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
4.4	Baltruschat ChEMBL	0	-1	CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18226	CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
3.8	Baltruschat ChEMBL	0	-1	C[C@@]1(Cc2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(Cc2ccccc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18227	CC1(Cc2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
3.8	Baltruschat ChEMBL	0	-1	CC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18228	CCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
4.4	Baltruschat ChEMBL	0	-1	CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18229	CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
5.7	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18230	C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
4.4	Baltruschat ChEMBL	0	-1	CCCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CCCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18231	CCCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
6.2	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c(Cl)c2C1=O	mol18232	CC1(C2CCCC2)Cc2cc(OCc3ccc(C(=O)O)cc3)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18233	C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
6.4	Baltruschat ChEMBL	0	-1	C[C@]1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@]1(c2ccccc2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18234	CC1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
3.8	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OC3(C(=O)O)CCC3)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OC3(C(=O)[O-])CCC3)c(Cl)c(Cl)c2C1=O	mol18235	CC1(C2CCCC2)Cc2cc(OC3(C(=O)O)CCC3)c(Cl)c(Cl)c2C1=O
5.7	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18236	CC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
4.1	Baltruschat ChEMBL	0	-1	CCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	CCC[C@@]1(C2CCCC2)Cc2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18237	CCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O
3.9	Baltruschat ChEMBL	0	-1	C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O	mol18238	C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
5.1	Baltruschat ChEMBL	1	0	Cn1c([NH3+])nc2cc[nH]c2c1=O,Cn1c(N)[nH+]c2cc[nH]c2c1=O	Cn1c(N)nc2cc[nH]c2c1=O	mol18239	Cn1c(N)nc2cc[nH]c2c1=O
4.14	Baltruschat ChEMBL	0	-1	Cc1ccc([C@H](C)C(=O)O)cc2c(C)ccc1-2	Cc1ccc([C@H](C)C(=O)[O-])cc2c(C)ccc1-2	mol18241	Cc1ccc([C@H](C)C(=O)O)cc2c(C)ccc1-2
5.4	Baltruschat ChEMBL	1	0	N=C(Nc1[nH+]sc2ccccc12)c1ccccc1,[NH2+]=C(Nc1nsc2ccccc12)c1ccccc1	N=C(Nc1nsc2ccccc12)c1ccccc1	mol18242	N=C(Nc1nsc2ccccc12)c1ccccc1
6.99	Baltruschat ChEMBL	1	0	CC(=[NH2+])Nc1nsc2ccccc12,CC(=N)Nc1[nH+]sc2ccccc12	CC(=N)Nc1nsc2ccccc12	mol18243	CC(=N)Nc1nsc2ccccc12
4.84	Baltruschat ChEMBL	1	0	N=C(Nc1[nH+]sc2ccccc12)c1ccc(Cl)cc1,[NH2+]=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1	N=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1	mol18244	N=C(Nc1nsc2ccccc12)c1ccc(Cl)cc1
7.12	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1	[NH-]S(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1	mol18247	NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1
6.5	Baltruschat ChEMBL	1	0	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3COC[C@H]2[NH2+]3)C2CC2)c1C	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3COC[C@H]2N3)C2CC2)c1C	mol18248	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3COC[C@H]2N3)C2CC2)c1C
8.2	Baltruschat ChEMBL	1	0	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1,O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2C[NH2+]C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1	mol18249	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
6.5	Baltruschat ChEMBL	1	0	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1	mol18250	O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2COC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
3.6	Baltruschat ChEMBL	2	1	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[NH2+]C[C@H]2[NH2+]3)C2CC2)c1C	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3C[NH2+]C[C@H]2N3)C2CC2)c1C,COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2[NH2+]3)C2CC2)c1C	mol18251	COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CNC[C@H]2N3)C2CC2)c1C
3.8	Baltruschat ChEMBL	1	0	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(I)c1)c1ccccn1	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1	mol18252	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1
7.03	Baltruschat ChEMBL	0	-1	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1	C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc(I)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1,C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1cccc(I)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(I)c1)c1ccccn1	mol18252	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(I)c1)c1ccccn1
3.87	Baltruschat ChEMBL	1	0	C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1	mol18253	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1
6.77	Baltruschat ChEMBL	0	-1	C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1	C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	mol18253	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1
3.94	Baltruschat ChEMBL	1	0	C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1	mol18254	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1
7.24	Baltruschat ChEMBL	0	-1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1	C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccc1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1ccccc1Cl)c1cccc[nH+]1	mol18254	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccc1Cl)c1ccccn1
3.89	Baltruschat ChEMBL	1	0	C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1	mol18255	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1
6.79	Baltruschat ChEMBL	0	-1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1	C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1	mol18255	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1
4.1	Baltruschat ChEMBL	1	0	C/C(=[NH+]\N/C(S)=[NH+]/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\N/C([S-])=N/[NH+]=C(\S)N(C)C)c1cccc[nH+]1,C/C(=[NH+]\N/C(S)=N/N=C(\[S-])N(C)C)c1cccc[nH+]1,C/C(=N\N/C(S)=[NH+]/N=C(\[S-])N(C)C)c1cccc[nH+]1,C/C(=N\N/C(S)=[NH+]/N=C(\S)N(C)C)c1ccccn1,C/C(=[NH+]\N/C([S-])=N/[NH+]=C(\S)N(C)C)c1ccccn1,C/C(=[NH+]\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/[NH+]=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1cccc[nH+]1,C/C(=[NH+]\N/C([S-])=N/N=C(\S)N(C)C)c1cccc[nH+]1	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C([S-])=N/N=C(\S)N(C)C)c1cccc[nH+]1,C/C(=N\N/C([S-])=N/[NH+]=C(\S)N(C)C)c1ccccn1,C/C(=[NH+]\N/C(S)=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\N/C(S)=[NH+]/N=C(\[S-])N(C)C)c1ccccn1,C/C(=[NH+]\N/C([S-])=N/N=C(\[S-])N(C)C)c1cccc[nH+]1,C/C(=N\N/C(S)=N/N=C(\[S-])N(C)C)c1cccc[nH+]1,C/C(=[NH+]\N/C([S-])=N/N=C(\S)N(C)C)c1ccccn1	mol18256	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1
8.4	Baltruschat ChEMBL	-1	-2	C/C(=[NH+]\N/C([S-])=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\N/C([S-])=N/N=C(\[S-])N(C)C)c1cccc[nH+]1,C/C(=N\N/C([S-])=N/N=C(\S)N(C)C)c1ccccn1,C/C(=N\N/C(S)=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\[N-]/C(S)=N/N=C(\S)N(C)C)c1ccccn1	C/C(=N\[N-]/C(S)=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\N/C([S-])=N/N=C(\[S-])N(C)C)c1ccccn1,C/C(=N\[N-]/C([S-])=N/N=C(\S)N(C)C)c1ccccn1	mol18256	C/C(=N\N/C(S)=N/N=C(\S)N(C)C)c1ccccn1
3.86	Baltruschat ChEMBL	1	0	C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1	mol18257	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1
7.09	Baltruschat ChEMBL	0	-1	C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1	C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1,C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1	mol18257	C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc(Cl)c1Cl)c1ccccn1
2.09	Baltruschat ChEMBL	2	1	C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1ccccn1)c1cccc[nH+]1	C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1	mol18258	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1
5.87	Baltruschat ChEMBL	0	-1	C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1	C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1	mol18258	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1
7.27	Baltruschat ChEMBL	0	-1	C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1cccc[nH+]1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/[NH+]=C(\S)Nc1ccccn1)c1ccccn1	C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1cccc[nH+]1,C/C(=N\N=C(/[S-])N/N=C(\[S-])Nc1cccc[nH+]1)c1ccccn1,C/C(=[NH+]\N=C(/[S-])N/N=C(\[S-])Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccccn1)c1ccccn1,C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccccn1)c1ccccn1	mol18258	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccccn1)c1ccccn1
10.61	Baltruschat ChEMBL	1	0	CC[C@@]12C[C@@H]3C[C@@H](C[C@@]([NH3+])(C3)C1)C2	CC[C@@]12C[C@@H]3C[C@@H](C[C@@](N)(C3)C1)C2	mol18259	CCC12CC3CC(CC(N)(C3)C1)C2
10.58	Baltruschat ChEMBL	1	0	C[C@]12C[C@]3(C)C[C@](C)(C1)C[C@]([NH3+])(C2)C3	C[C@]12C[C@]3(C)C[C@](C)(C1)C[C@](N)(C2)C3	mol18260	CC12CC3(C)CC(C)(C1)CC(N)(C2)C3
10.56	Baltruschat ChEMBL	1	0	C[C@@]12C[C@H]3C[C@@H](C1)C[C@]([NH3+])(C3)C2	C[C@@]12C[C@H]3C[C@@H](C1)C[C@](N)(C3)C2	mol18261	CC12CC3CC(C1)CC(N)(C3)C2
4.58	Baltruschat ChEMBL	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.35	Baltruschat ChEMBL	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
9.06999969482422	QSARToolbox	-1	-2	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.61999988555908	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
7.96	AttenGpKa training set	-1	-2	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
4.47	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)c(O)c1	O=C(O)/C=C/c1ccc(O)c([O-])c1,O=C(O)/C=C/c1ccc([O-])c(O)c1,O=C([O-])/C=C/c1ccc(O)c(O)c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
11.85	AttenGpKa training set	-2	-3	O=C([O-])/C=C/c1ccc(O)c([O-])c1,O=C([O-])/C=C/c1ccc([O-])c(O)c1,O=C(O)/C=C/c1ccc([O-])c([O-])c1	O=C([O-])/C=C/c1ccc([O-])c([O-])c1	mol18309	O=C(O)/C=C/c1ccc(O)c(O)c1
6.8	Baltruschat ChEMBL	0	-1	C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,C[C@@H]1CCc2c([NH+]3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	mol18319	CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
11.6	Baltruschat ChEMBL	1	0	N=C(N)c1ccc2cc(-c3ccc(C(N)=[NH2+])cc3)[nH]c2c1,N=C(N)c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1	N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1	mol18321	N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1
9.6	Baltruschat ChEMBL	2	1	c1cc2cc(-c3ccc(-c4cc5ccc(C6=[NH+]CCN6)cc5[nH]4)cc3)[nH]c2cc1C1=[NH+]CCN1	c1cc2cc(-c3ccc(-c4cc5ccc(C6=[NH+]CCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1	mol18322	c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1
9.6	Baltruschat ChEMBL	2	1	C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1)\c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1	C(=C/c1cc2ccc(C3=[NH+]CCN3)cc2[nH]1)\c1cc2ccc(C3=NCCN3)cc2[nH]1	mol18323	C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1cc2ccc(C3=NCCN3)cc2[nH]1
12.8	Baltruschat ChEMBL	1	0	c1cc2cc(-c3ccc(-c4cc5ccc(C6=[NH+]CCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1	c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1	mol18324	c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1
3.6	Baltruschat ChEMBL	1	0	O=C(c1cccs1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)[nH+]c1	O=C(c1cccs1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1	mol18325	O=C(c1cccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
3.6	Baltruschat ChEMBL	1	0	O=C(c1c[nH+]cs1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1,O=C(c1cncs1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)[nH+]c1	O=C(c1cncs1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1	mol18326	O=C(c1cncs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
3.5	Baltruschat ChEMBL	1	0	Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(-c3cccc(Cl)c3)[nH+]c2)no1,Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(-c3cccc(Cl)c3)nc2)[nH+]o1	Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(-c3cccc(Cl)c3)nc2)no1	mol18327	Cc1cc(C(=O)N2CCCC2c2ccc(-c3cccc(Cl)c3)nc2)no1
3.4	Baltruschat ChEMBL	1	0	O=C(c1c[nH+]ccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1,O=C(c1cnccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)[nH+]c1,O=C(c1cncc[nH+]1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1	O=C(c1cnccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1	mol18328	O=C(c1cnccn1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
4.2	Baltruschat ChEMBL	1	0	Cc1cc(-c2cccc(Cl)c2)[nH+]cc1[C@@H]1CCCN1C(=O)c1cncs1,Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1c[nH+]cs1	Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cncs1	mol18329	Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
4.2	Baltruschat ChEMBL	1	0	Cc1cc(C(=O)N2CCC[C@H]2c2cnc(-c3cccc(Cl)c3)cc2C)[nH+]o1,Cc1cc(C(=O)N2CCC[C@H]2c2c[nH+]c(-c3cccc(Cl)c3)cc2C)no1	Cc1cc(C(=O)N2CCC[C@H]2c2cnc(-c3cccc(Cl)c3)cc2C)no1	mol18330	Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1
4.1	Baltruschat ChEMBL	1	0	Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1c[nH+]ccn1,Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cncc[nH+]1,Cc1cc(-c2cccc(Cl)c2)[nH+]cc1[C@@H]1CCCN1C(=O)c1cnccn1	Cc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cnccn1	mol18331	Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1
5.0	Baltruschat ChEMBL	1	0	COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1c[nH+]cs1,COc1cc(-c2cccc(Cl)c2)[nH+]cc1[C@H]1CCCN1C(=O)c1cncs1	COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cncs1	mol18332	COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
2.8	Baltruschat ChEMBL	1	0	O=C(C1CCC1)N1CCC[C@@H]1c1c[nH+]c(-c2cccc(Cl)c2)cc1O	O=C(C1CCC1)N1CCC[C@@H]1c1c[nH+]c(-c2cccc(Cl)c2)cc1[O-],O=C(C1CCC1)N1CCC[C@@H]1c1cnc(-c2cccc(Cl)c2)cc1O	mol18333	O=C(C1CCC1)N1CCCC1c1cnc(-c2cccc(Cl)c2)cc1O
2.63	Baltruschat ChEMBL	1	0	O=C(NCC1CCOCC1)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(F)(F)F,O=C(NCC1CCOCC1)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(F)(F)F	O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F	mol18363	O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
2.63	Baltruschat ChEMBL	1	0	O=C(NCC1CCOCC1)c1cnc([NH2+]c2cccc(F)c2)cc1C(F)(F)F,O=C(NCC1CCOCC1)c1c[nH+]c(Nc2cccc(F)c2)cc1C(F)(F)F	O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C(F)(F)F	mol18364	O=C(NCC1CCOCC1)c1cnc(Nc2cccc(F)c2)cc1C(F)(F)F
2.63	Baltruschat ChEMBL	1	0	Cc1cc(Cl)ccc1[NH2+]c1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1,Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)c[nH+]1	Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1	mol18365	Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
2.63	Baltruschat ChEMBL	1	0	COc1ccc(Cl)cc1[NH2+]c1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1,COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)c[nH+]1	COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1	mol18366	COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1
2.63	Baltruschat ChEMBL	1	0	COc1ccc(Cl)cc1[NH2+]c1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1,COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)c[nH+]1	COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1	mol18367	COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCC2)cn1
2.63	Baltruschat ChEMBL	1	0	O=C(NCC1CCCC1)c1c[nH+]c(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F,O=C(NCC1CCCC1)c1cnc([NH2+]c2ccc(Cl)cc2Cl)cc1C(F)(F)F	O=C(NCC1CCCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F	mol18368	O=C(NCC1CCCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
2.63	Baltruschat ChEMBL	1	0	O=C(NCC1CCCCC1)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(F)(F)F,O=C(NCC1CCCCC1)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(F)(F)F	O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F	mol18369	O=C(NCC1CCCCC1)c1cnc(Nc2cccc(Cl)c2)cc1C(F)(F)F
2.63	Baltruschat ChEMBL	1	0	O=C(NCc1ccc(F)cc1)c1cnc([NH2+]c2cccc(Br)c2)cc1C(F)(F)F,O=C(NCc1ccc(F)cc1)c1c[nH+]c(Nc2cccc(Br)c2)cc1C(F)(F)F	O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F	mol18370	O=C(NCc1ccc(F)cc1)c1cnc(Nc2cccc(Br)c2)cc1C(F)(F)F
2.63	Baltruschat ChEMBL	1	0	NC(=O)c1ccc(CNC(=O)c2cnc([NH2+]c3cccc(Cl)c3)cc2C(F)(F)F)cc1,NC(=O)c1ccc(CNC(=O)c2c[nH+]c(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1	NC(=O)c1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1	mol18371	NC(=O)c1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)cc2C(F)(F)F)cc1
2.63	Baltruschat ChEMBL	1	0	O=C(NCC1CCOCC1)c1cnc([NH2+]c2ccc(Cl)cc2Cl)cc1C(F)(F)F,O=C(NCC1CCOCC1)c1c[nH+]c(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F	O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F	mol18372	O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Br)c2)[nH+]cc1C(=O)NCC1CCOCC1,CC(C)c1cc([NH2+]c2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1	mol18373	CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	COc1cccc([NH2+]c2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1,COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)c[nH+]2)c1	COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1	mol18374	COc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
6.02	Baltruschat ChEMBL	1	0	Cc1cccc([NH2+]c2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1,Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)c[nH+]2)c1	Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1	mol18375	Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCOCC3)cn2)c1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(C#N)c2)[nH+]cc1C(=O)NCC1CCOCC1,CC(C)c1cc([NH2+]c2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1	mol18376	CC(C)c1cc(Nc2cccc(C#N)c2)ncc1C(=O)NCC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc([NH2+]c2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1,CC(C)c1cc(Nc2ccc(Cl)cc2Cl)[nH+]cc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1	mol18377	CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)[nH+]cc1C(=O)NCC1CCOCC1,CC(C)c1cc([NH2+]c2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1	mol18378	CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)[nH+]cc1C(=O)NCC1CCOCC1,CC(C)c1cc([NH2+]c2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1	mol18379	CC(C)c1cc(Nc2cccc(C(F)(F)F)c2F)ncc1C(=O)NCC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Cl)c2)[nH+]cc1C(=O)NCC1CCCC1,CC(C)c1cc([NH2+]c2cccc(Cl)c2)ncc1C(=O)NCC1CCCC1	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCCC1	mol18380	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCCC1
6.02	Baltruschat ChEMBL	1	0	Cc1cccc([NH2+]c2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1,Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)c[nH+]2)c1	Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1	mol18381	Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Cl)c2)[nH+]cc1C(=O)NCc1ccc(F)cc1,CC(C)c1cc([NH2+]c2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1	mol18382	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Cl)c2)[nH+]cc1C(=O)NC1CCOCC1,CC(C)c1cc([NH2+]c2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1	mol18383	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NC1CCOCC1
6.02	Baltruschat ChEMBL	1	0	CC(C)CNC(=O)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(C)C,CC(C)CNC(=O)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(C)C	CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C	mol18384	CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Cl)c2)[nH+]cc1C(=O)NCC(C)(C)C,CC(C)c1cc([NH2+]c2cccc(Cl)c2)ncc1C(=O)NCC(C)(C)C	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC(C)(C)C	mol18385	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC(C)(C)C
6.02	Baltruschat ChEMBL	1	0	CCC(CC)CNC(=O)c1cnc([NH2+]c2cccc(Cl)c2)cc1C(C)C,CCC(CC)CNC(=O)c1c[nH+]c(Nc2cccc(Cl)c2)cc1C(C)C	CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C	mol18386	CCC(CC)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C
6.02	Baltruschat ChEMBL	1	0	CC(C)c1cc(Nc2cccc(Cl)c2)[nH+]cc1C(=O)NCC1CCOCC1,CC(C)c1cc([NH2+]c2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1	mol18387	CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1
9.4	Baltruschat ChEMBL	1	0	Cc1cccc(Nc2nc([NH2+][C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])ncc2C(N)=O)c1,Cc1cccc(Nc2[nH+]c(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc([NH2+]c2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)[nH+]cc2C(N)=O)c1	Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1	mol18388	Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
8.1	Baltruschat ChEMBL	1	0	Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)[nH+]cc2C(N)=O)c1,Cc1cccc([NH2+]c2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3[NH3+])ncc2C(N)=O)c1,Cc1cccc(Nc2nc([NH2+][C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2[nH+]c(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1	Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1	mol18389	Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1
7.9	Baltruschat ChEMBL	1	0	Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)[nH+]cc2C(N)=O)c1,Cc1cccc(Nc2[nH+]c(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2nc([NH2+][C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1,Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3[NH3+])ncc2C(N)=O)c1,Cc1cccc([NH2+]c2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1	Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1	mol18390	Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
9.1	Baltruschat ChEMBL	1	0	O=C(CC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1,O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)c[nH+]3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1	O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1	mol18391	O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
6.2	Baltruschat ChEMBL	1	0	O=C(NCc1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1	O=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1	mol18392	O=C(NCc1ccc(Cl)cc1Cl)N1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
8.3	Baltruschat ChEMBL	1	0	O=C(NCc1ccc(Cl)cc1Cl)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1,O=C(NCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)c[nH+]3)c2)CC1	O=C(NCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1	mol18393	O=C(NCc1ccc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
6.5	Baltruschat ChEMBL	1	0	O=C(CN1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1,O=C(C[NH+]1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1,O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)c[nH+]3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1	O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1	mol18394	O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
9.2	Baltruschat ChEMBL	1	0	O=C(NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccc1	O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccc1	mol18395	O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccc1
4.9	Baltruschat ChEMBL	1	0	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)o[nH+]3)[C@H]2O)cc(F)c1N)C(F)(F)F,COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1[NH3+])C(F)(F)F,COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H]([NH2+]Cc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	mol18396	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
6.7	Baltruschat ChEMBL	1	0	CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1,CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c([NH3+])c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	mol18397	CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
5.7	Baltruschat ChEMBL	1	0	CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c([NH3+])c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1,CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1	mol18398	CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
4.71	Baltruschat ChEMBL	1	0	CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12,CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12,CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3[nH+]c12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12	mol18399	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12
5.68	Baltruschat ChEMBL	1	0	CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc12,CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3[nH+]c12,CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc12	mol18400	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(Cl)cc3nc12
5.5	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C(=O)NCC(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12	mol18401	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12
4.71	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12	mol18402	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12
4.82	Baltruschat ChEMBL	1	0	CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccc(OC)cc3nc12,CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(OC)cc3[nH+]c12,CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccc(OC)cc3nc12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(OC)cc3nc12	mol18403	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(OC)cc3nc12
5.68	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2c(C(N)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(N)=O)cccc12	mol18404	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(N)=O)cccc12
4.53	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C(=O)NCC(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12	mol18405	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc12
4.71	Baltruschat ChEMBL	1	0	CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccc(C)cc3nc12,CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)cc3[nH+]c12,CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)cc3nc12	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)cc3nc12	mol18406	CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(C)cc3nc12
4.71	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C(N)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(C)cc2nc2c(C(N)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(N)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(N)=O)cccc12	mol18407	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(N)=O)cccc12
3.9	Baltruschat ChEMBL	2	1	Cc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1,Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3[nH+]2)ccc1C(=O)N1CC[NH+](C)CC1,Cc1cc(-c2c[nH+]c3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3[nH+]2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2c[nH+]c3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3[nH+]2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2c[nH+]c3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1	Cc1cc(-c2c[nH+]c3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3[nH+]2)ccc1C(=O)N1CCN(C)CC1,Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1	mol18408	Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
4.5	Baltruschat ChEMBL	2	1	C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4[nH+]3)cc2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(C[NH+]6CCOCC6)c(F)c5)c4n3)cc2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCOCC6)c(F)c5)c4n3)cc2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4[nH+]3)cc2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCOCC6)c(F)c5)c4n3)cc2)CC1,C[NH+]1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,CN1CC[NH+](c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,C[NH+]1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCOCC6)c(F)c5)c4[nH+]3)cc2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4[nH+]3)cc2)CC1	CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCOCC6)c(F)c5)c4n3)cc2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4[nH+]3)cc2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1	mol18409	CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
3.6	Baltruschat ChEMBL	2	1	CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)c[nH+]2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1,CN1CC[NH+](c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1,C[NH+]1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,C[NH+]1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1	CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4[nH+]3)cn2)CC1,CN1CCN(c2ccc(-c3c[nH+]c4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(C[NH+]6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,C[NH+]1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CC[NH+](c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1,CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)c[nH+]2)CC1	mol18410	CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1
5.5	Baltruschat ChEMBL	2	1	Fc1cc(-c2cccc3ncc(-c4c[nH+]n(C5CCNCC5)c4)[nH+]c23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)[nH+]c23)cc(F)c1C[NH+]1CCOCC1,Fc1cc(-c2cccc3ncc(-c4c[nH+]n(C5CCNCC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1,Fc1cc(-c2cccc3ncc(-c4c[nH+]n(C5CC[NH2+]CC5)c4)nc23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3[nH+]cc(-c4c[nH+]n(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)[nH+]c23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3[nH+]cc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1,Fc1cc(-c2cccc3[nH+]cc(-c4cnn(C5CCNCC5)c4)[nH+]c23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3[nH+]cc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1CN1CCOCC1	Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3[nH+]cc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3ncc(-c4c[nH+]n(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)[nH+]c23)cc(F)c1CN1CCOCC1	mol18411	Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1
9.4	Baltruschat ChEMBL	1	0	Cc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1	Cc1ccc(-n2cc(/C=N/[O-])[n+](C)c2)cc1	mol18412	Cc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1
9.44	Baltruschat ChEMBL	1	0	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1	CCOc1ccc(-n2cc(/C=N/[O-])[n+](C)c2)cc1	mol18413	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1
9.24	Baltruschat ChEMBL	1	0	C=CCn1cc(/C=N/O)[n+](C)c1SC	C=CCn1cc(/C=N/[O-])[n+](C)c1SC	mol18414	C=CCn1cc(/C=N/O)[n+](C)c1SC
9.23999977111816	QSARToolbox	1	0	C=CCn1cc(/C=N/O)[n+](C)c1SC	C=CCn1cc(/C=N/[O-])[n+](C)c1SC	mol18414	C=CCn1cc(/C=N/O)[n+](C)c1SC
9.56	Baltruschat ChEMBL	1	0	C=CCn1cc(/C=N/O)[n+](C)c1	C=CCn1cc(/C=N/[O-])[n+](C)c1	mol18415	C=CCn1cc(/C=N/O)[n+](C)c1
9.12	Baltruschat ChEMBL	1	0	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1	CCOc1ccc(-n2cc(/C=N/[O-])[n+](C)c2SC)cc1	mol18416	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1
9.11999988555908	QSARToolbox	1	0	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1	CCOc1ccc(-n2cc(/C=N/[O-])[n+](C)c2SC)cc1	mol18416	CCOc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1
9.38	Baltruschat ChEMBL	1	0	COc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1	COc1ccc(-n2cc(/C=N/[O-])[n+](C)c2SC)cc1	mol18417	COc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1
9.42	Baltruschat ChEMBL	1	0	C=CCn1cc(/C=N\O)[n+](C)c1SC	C=CCn1cc(/C=N\[O-])[n+](C)c1SC	mol18418	C=CCn1cc(/C=N\O)[n+](C)c1SC
9.42000007629395	QSARToolbox	1	0	C=CCn1cc(/C=N\O)[n+](C)c1SC	C=CCn1cc(/C=N\[O-])[n+](C)c1SC	mol18418	C=CCn1cc(/C=N\O)[n+](C)c1SC
9.04	Baltruschat ChEMBL	1	0	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C	CSc1n(-c2ccc(C)cc2)cc(/C=N/[O-])[n+]1C	mol18419	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C
9.03999996185303	QSARToolbox	1	0	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C	CSc1n(-c2ccc(C)cc2)cc(/C=N/[O-])[n+]1C	mol18419	CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C
9.43	Baltruschat ChEMBL	1	0	COc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1	COc1ccc(-n2cc(/C=N/[O-])[n+](C)c2)cc1	mol18420	COc1ccc(-n2cc(/C=N/O)[n+](C)c2)cc1
9.3	Baltruschat ChEMBL	1	0	CSc1n(-c2ccccc2)cc(/C=N/O)[n+]1C	CSc1n(-c2ccccc2)cc(/C=N/[O-])[n+]1C	mol18421	CSc1n(-c2ccccc2)cc(/C=N/O)[n+]1C
9.57	Baltruschat ChEMBL	1	0	CCn1cc(/C=N/O)[n+](C)c1	CCn1cc(/C=N/[O-])[n+](C)c1	mol18422	CCn1cc(/C=N/O)[n+](C)c1
9.49	Baltruschat ChEMBL	1	0	C[n+]1cn(-c2ccccc2)cc1/C=N/O	C[n+]1cn(-c2ccccc2)cc1/C=N/[O-]	mol18423	C[n+]1cn(-c2ccccc2)cc1/C=N/O
9.56	Baltruschat ChEMBL	1	0	CCn1cc(/C=N/O)[n+](C)c1SC	CCn1cc(/C=N/[O-])[n+](C)c1SC	mol18424	CCn1cc(/C=N/O)[n+](C)c1SC
6.1	Baltruschat ChEMBL	1	0	C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1[NH3+]	C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1N	mol18425	C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1N
8.0	Baltruschat ChEMBL	1	0	C[C@@H]1CN(O)C(=O)[C@@H]1[NH3+]	C[C@@H]1CN(O)C(=O)[C@@H]1N,C[C@@H]1CN([O-])C(=O)[C@@H]1[NH3+]	mol18426	C[C@@H]1CN(O)C(=O)[C@@H]1N
8.1	Baltruschat ChEMBL	1	0	[NH3+][C@@H]1CCN(O)C1=O	N[C@@H]1CCN(O)C1=O,[NH3+][C@@H]1CCN([O-])C1=O	mol18427	N[C@@H]1CCN(O)C1=O
9.3	Baltruschat ChEMBL	1	0	C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+]	C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	mol18428	C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
9.4	Baltruschat ChEMBL	1	0	C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+]	C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	mol18429	C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
9.4	Baltruschat ChEMBL	1	0	C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+]	C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	mol18430	C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
9.4	Baltruschat ChEMBL	1	0	C=CCN(Cc1[nH+]ccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN,C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+]	C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	mol18431	C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
9.4	Baltruschat ChEMBL	1	0	C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1C[NH3+]	C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	mol18432	C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
9.5	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+]	CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN	mol18433	CCN(CC)C(=O)C1(c2ccccc2)CC1CN
9.5	Baltruschat ChEMBL	1	0	[NH3+]C[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1	NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1	mol18434	NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
9.6	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1C[NH3+]	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN	mol18435	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
8.34	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2,CN1[C@@H]2CC[C@H]1CC(=[NH+]O[C@H](c1ccccc1)c1ccc(Cl)cc1)C2	CN1[C@@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2	mol18436	CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(Cl)cc1)C2
2.0	Baltruschat ChEMBL	2	1	CCc1ccc2c(C)[nH+]c(NC3=[NH+]C(C)(C)CC(C)=N3)nc2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)[nH+]c2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=N3)[nH+]c2c1	CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)[nH+]c2c1,CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=[NH+]3)nc2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)CC(C)=N3)nc2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)CC(C)=N3)nc2c1	mol18437	CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1
2.4	Baltruschat ChEMBL	2	1	CCc1ccc2c(C)[nH+]c(NC3=[NH+]C(C)(C)C=C(C)N3)nc2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)C=C(C)N3)[nH+]c2c1,CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)C=C(C)N3)[nH+]c2c1	CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)C=C(C)N3)nc2c1,CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)[nH+]c2c1,CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)C=C(C)N3)nc2c1	mol18438	CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1
2.0	Baltruschat ChEMBL	1	0	Brc1cccc(N2CCc3ccccc3C2)[nH+]1,Brc1cccc([NH+]2CCc3ccccc3C2)n1	Brc1cccc(N2CCc3ccccc3C2)n1	mol18439	Brc1cccc(N2CCc3ccccc3C2)n1
9.0	Baltruschat ChEMBL	1	0	Cc1cnc(N2CCc3ccccc3C2)cc1[NH2+]CCO,Cc1cnc([NH+]2CCc3ccccc3C2)cc1NCCO,Cc1c[nH+]c(N2CCc3ccccc3C2)cc1NCCO	Cc1cnc(N2CCc3ccccc3C2)cc1NCCO	mol18440	Cc1cnc(N2CCc3ccccc3C2)cc1NCCO
8.9	Baltruschat ChEMBL	1	0	OCCNc1cc[nH+]c(N2CCc3ccccc3C2)c1,OCC[NH2+]c1ccnc(N2CCc3ccccc3C2)c1,OCCNc1ccnc([NH+]2CCc3ccccc3C2)c1	OCCNc1ccnc(N2CCc3ccccc3C2)c1	mol18441	OCCNc1ccnc(N2CCc3ccccc3C2)c1
5.8	Baltruschat ChEMBL	1	0	Nc1ccc([NH+]2CCc3ccccc3C2)nc1,[NH3+]c1ccc(N2CCc3ccccc3C2)nc1,Nc1ccc(N2CCc3ccccc3C2)[nH+]c1	Nc1ccc(N2CCc3ccccc3C2)nc1	mol18442	Nc1ccc(N2CCc3ccccc3C2)nc1
6.6	Baltruschat ChEMBL	1	0	Cc1cc[nH+]c(N2CCc3ccccc3C2)c1,Cc1ccnc([NH+]2CCc3ccccc3C2)c1	Cc1ccnc(N2CCc3ccccc3C2)c1	mol18443	Cc1ccnc(N2CCc3ccccc3C2)c1
3.0	Baltruschat ChEMBL	1	0	Brc1ccc([NH+]2CCc3ccccc3C2)nc1,Brc1ccc(N2CCc3ccccc3C2)[nH+]c1	Brc1ccc(N2CCc3ccccc3C2)nc1	mol18444	Brc1ccc(N2CCc3ccccc3C2)nc1
9.4	Baltruschat ChEMBL	1	0	Nc1cc([NH+]2CCc3ccccc3C2)nc2c1CCC2,[NH3+]c1cc(N2CCc3ccccc3C2)nc2c1CCC2,Nc1cc(N2CCc3ccccc3C2)[nH+]c2c1CCC2	Nc1cc(N2CCc3ccccc3C2)nc2c1CCC2	mol18445	Nc1cc(N2CCc3ccccc3C2)nc2c1CCC2
8.1	Baltruschat ChEMBL	1	0	[NH3+]c1cc(CO)nc(N2CCc3ccccc3C2)c1,Nc1cc(CO)[nH+]c(N2CCc3ccccc3C2)c1,Nc1cc(CO)nc([NH+]2CCc3ccccc3C2)c1	Nc1cc(CO)nc(N2CCc3ccccc3C2)c1	mol18446	Nc1cc(CO)nc(N2CCc3ccccc3C2)c1
9.0	Baltruschat ChEMBL	1	0	CCc1cc(N)cc(N2CCc3ccccc3C2)[nH+]1,CCc1cc([NH3+])cc(N2CCc3ccccc3C2)n1,CCc1cc(N)cc([NH+]2CCc3ccccc3C2)n1	CCc1cc(N)cc(N2CCc3ccccc3C2)n1	mol18447	CCc1cc(N)cc(N2CCc3ccccc3C2)n1
6.5	Baltruschat ChEMBL	1	0	CCOC(=O)C(=O)Nc1cc(C)[nH+]c(N2CCc3ccccc3C2)c1,CCOC(=O)C(=O)Nc1cc(C)nc([NH+]2CCc3ccccc3C2)c1	CCOC(=O)C(=O)Nc1cc(C)nc(N2CCc3ccccc3C2)c1	mol18448	CCOC(=O)C(=O)Nc1cc(C)nc(N2CCc3ccccc3C2)c1
9.0	Baltruschat ChEMBL	1	0	Cc1cc(N)cc(N2CCc3ccccc3C2)[nH+]1,Cc1cc([NH3+])cc(N2CCc3ccccc3C2)n1,Cc1cc(N)cc([NH+]2CCc3ccccc3C2)n1	Cc1cc(N)cc(N2CCc3ccccc3C2)n1	mol18449	Cc1cc(N)cc(N2CCc3ccccc3C2)n1
6.5	Baltruschat ChEMBL	1	0	CC(=O)Nc1cc[nH+]c(N2CCc3ccccc3C2)c1,CC(=O)Nc1ccnc([NH+]2CCc3ccccc3C2)c1	CC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1	mol18450	CC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1
6.4	Baltruschat ChEMBL	1	0	CCOC(=O)Nc1cc[nH+]c(N2CCc3ccccc3C2)c1,CCOC(=O)Nc1ccnc([NH+]2CCc3ccccc3C2)c1	CCOC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1	mol18451	CCOC(=O)Nc1ccnc(N2CCc3ccccc3C2)c1
5.0	Baltruschat ChEMBL	1	0	Nc1ccc[nH+]c1N1CCc2ccccc2C1,[NH3+]c1cccnc1N1CCc2ccccc2C1,Nc1cccnc1[NH+]1CCc2ccccc2C1	Nc1cccnc1N1CCc2ccccc2C1	mol18452	Nc1cccnc1N1CCc2ccccc2C1
6.5	Baltruschat ChEMBL	1	0	Cc1cc(N)[nH+]c(N2CCc3ccccc3C2)c1,Cc1cc([NH3+])nc(N2CCc3ccccc3C2)c1,Cc1cc(N)nc([NH+]2CCc3ccccc3C2)c1	Cc1cc(N)nc(N2CCc3ccccc3C2)c1	mol18453	Cc1cc(N)nc(N2CCc3ccccc3C2)c1
6.4	Baltruschat ChEMBL	1	0	c1ccc([NH+]2CCc3ccccc3C2)nc1,c1ccc(N2CCc3ccccc3C2)[nH+]c1	c1ccc(N2CCc3ccccc3C2)nc1	mol18454	c1ccc(N2CCc3ccccc3C2)nc1
8.5	Baltruschat ChEMBL	1	0	Nc1ccnc([NH+]2CCc3ccccc3C2)c1,[NH3+]c1ccnc(N2CCc3ccccc3C2)c1,Nc1cc[nH+]c(N2CCc3ccccc3C2)c1	Nc1ccnc(N2CCc3ccccc3C2)c1	mol18455	Nc1ccnc(N2CCc3ccccc3C2)c1
8.8	Baltruschat ChEMBL	1	0	CNc1cc[nH+]c(N2CCc3ccccc3C2)c1,C[NH2+]c1ccnc(N2CCc3ccccc3C2)c1,CNc1ccnc([NH+]2CCc3ccccc3C2)c1	CNc1ccnc(N2CCc3ccccc3C2)c1	mol18456	CNc1ccnc(N2CCc3ccccc3C2)c1
8.9	Baltruschat ChEMBL	1	0	CNc1cc[nH+]c(N2CCc3ccccc3C2)c1,C[NH2+]c1ccnc(N2CCc3ccccc3C2)c1,CNc1ccnc([NH+]2CCc3ccccc3C2)c1	CNc1ccnc(N2CCc3ccccc3C2)c1	mol18456	CNc1ccnc(N2CCc3ccccc3C2)c1
6.0	Baltruschat ChEMBL	1	0	Nc1cccc(N2CCc3ccccc3C2)[nH+]1,[NH3+]c1cccc(N2CCc3ccccc3C2)n1,Nc1cccc([NH+]2CCc3ccccc3C2)n1	Nc1cccc(N2CCc3ccccc3C2)n1	mol18457	Nc1cccc(N2CCc3ccccc3C2)n1
8.6	Baltruschat ChEMBL	1	0	c1ccc(CNc2ccnc([NH+]3CCc4ccccc4C3)c2)cc1,c1ccc(CNc2cc[nH+]c(N3CCc4ccccc4C3)c2)cc1,c1ccc(C[NH2+]c2ccnc(N3CCc4ccccc4C3)c2)cc1	c1ccc(CNc2ccnc(N3CCc4ccccc4C3)c2)cc1	mol18458	c1ccc(CNc2ccnc(N3CCc4ccccc4C3)c2)cc1
9.2	Baltruschat ChEMBL	1	0	Cc1cc([NH2+]CCO)cc(N2CCc3ccccc3C2)n1,Cc1cc(NCCO)cc([NH+]2CCc3ccccc3C2)n1,Cc1cc(NCCO)cc(N2CCc3ccccc3C2)[nH+]1	Cc1cc(NCCO)cc(N2CCc3ccccc3C2)n1	mol18459	Cc1cc(NCCO)cc(N2CCc3ccccc3C2)n1
8.7	Baltruschat ChEMBL	1	0	Cc1cnc([NH+]2CCc3ccccc3C2)cc1N,Cc1cnc(N2CCc3ccccc3C2)cc1[NH3+],Cc1c[nH+]c(N2CCc3ccccc3C2)cc1N	Cc1cnc(N2CCc3ccccc3C2)cc1N	mol18460	Cc1cnc(N2CCc3ccccc3C2)cc1N
6.5	Baltruschat ChEMBL	1	0	Cc1ccc([NH+]2CCc3ccccc3C2)nc1,Cc1ccc(N2CCc3ccccc3C2)[nH+]c1	Cc1ccc(N2CCc3ccccc3C2)nc1	mol18461	Cc1ccc(N2CCc3ccccc3C2)nc1
8.8	Baltruschat ChEMBL	1	0	CN(C)c1cc[nH+]c(N2CCc3ccccc3C2)c1,C[NH+](C)c1ccnc(N2CCc3ccccc3C2)c1,CN(C)c1ccnc([NH+]2CCc3ccccc3C2)c1	CN(C)c1ccnc(N2CCc3ccccc3C2)c1	mol18462	CN(C)c1ccnc(N2CCc3ccccc3C2)c1
8.27	Baltruschat ChEMBL	2	1	CCON1CCN/C1=[NH+]\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	mol18463	CCON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1
7.95	Baltruschat ChEMBL	2	1	CON1CCN/C1=[NH+]\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18464	CON1CCN/C1=N\c1ccc(NC(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1
10.34	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=[NH+]CCN2)cc1	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1	mol18465	O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1
8.01	Baltruschat ChEMBL	2	1	CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\NCCN3OCC)cc2)cc1	mol18466	CCON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OCC)cc2)cc1
8.01	Baltruschat ChEMBL	2	1	CON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=N/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18467	CON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3OC)cc2)cc1
7.97	Baltruschat ChEMBL	0	-1	[O-]N1CCN/C1=N\c1ccc(CCc2ccc(/[NH+]=C3/NCCN3O)cc2)cc1,[O-]N1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\NCCN3[O-])cc2)cc1,ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3O)cc2)cc1,[O-]N1CCN/C1=[NH+]\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1	[O-]N1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\NCCN3[O-])cc2)cc1,[O-]N1CCN/C1=N\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1	mol18468	ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\NCCN3O)cc2)cc1
10.71	Baltruschat ChEMBL	1	0	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=[NH+]CCN2)cc1	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1	mol18469	c1cc(NC2=NCCN2)ccc1CCc1ccc(NC2=NCCN2)cc1
7.34	Baltruschat ChEMBL	2	1	CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1	CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OCC)cc2)cc1,CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1	mol18470	CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OCC)cc2)cc1
7.27	Baltruschat ChEMBL	2	1	CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1,CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\NCCN3OC)cc2)cc1	mol18471	CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\NCCN3OC)cc2)cc1
7.43	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1	O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2O)cc1,O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/N=C2\NCCN2[O-])cc1)c1ccc(/[NH+]=C2/NCCN2[O-])cc1,O=C(Nc1ccc(/[NH+]=C2\NCCN2[O-])cc1)c1ccc(/N=C2/NCCN2[O-])cc1	mol18472	O=C(Nc1ccc(/N=C2\NCCN2O)cc1)c1ccc(/N=C2/NCCN2O)cc1
9.29	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=[NH+]CCN2)cc1,O=C(Nc1ccc(NC2=[NH+]CCN2)cc1)c1ccc(NC2=NCCN2)cc1	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1	mol18473	O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Br)ccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18475	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Br)ccc2NS(=O)(=O)C(F)(F)F)cc1
4.0	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[nH]2)cc1	CCCCc1nc(Cl)c(Cc2nnn[n-]2)n1Cc1ccc(-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[n-]2)cc1	mol18476	CCCCc1nc(Cl)c(Cc2nnn[nH]2)n1Cc1ccc(-c2nnn[nH]2)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(C)ccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(C)ccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18477	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(C)ccc2NS(=O)(=O)C(F)(F)F)cc1
9.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N-]C(=O)C(F)(F)F)cc1,CCCCc1nc(Cl)c([CH-]C(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1	mol18478	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18479	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)C(F)(F)F)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol18480	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18481	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(I)ccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(I)ccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18482	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc(I)ccc2NS(=O)(=O)C(F)(F)F)cc1
8.9	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1	mol18483	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1
4.5	Baltruschat ChEMBL	1	0	CCCCc1[nH+]c(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	mol18484	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc(C)c2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc(C)c2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18485	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cccc(C)c2NS(=O)(=O)C(F)(F)F)cc1
4.3	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1,CCCCc1[nH+]c(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1	mol18486	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
4.5	Baltruschat ChEMBL	0	-1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)C(F)(F)F)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)C(F)(F)F)cc1	mol18487	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
4.5	Baltruschat ChEMBL	1	0	CCCCc1[nH+]c(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	mol18488	CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
6.02	Baltruschat ChEMBL	1	0	CCOC(=O)C[C@@H](C(=O)OCC)n1cc[nH+]c1	CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1	mol18489	CCOC(=O)CC(C(=O)OCC)n1ccnc1
7.23	Baltruschat ChEMBL	0	-1	O=C([O-])Cn1cc[nH+]c1,O=C(O)Cn1ccnc1	O=C([O-])Cn1ccnc1	mol18490	O=C(O)Cn1ccnc1
6.93	AttenGpKa training set	0	-1	O=C([O-])Cn1cc[nH+]c1,O=C(O)Cn1ccnc1	O=C([O-])Cn1ccnc1	mol18490	O=C(O)Cn1ccnc1
2.19	AttenGpKa training set	1	0	O=C(O)Cn1cc[nH+]c1	O=C([O-])Cn1cc[nH+]c1,O=C(O)Cn1ccnc1	mol18490	O=C(O)Cn1ccnc1
7.1	Baltruschat ChEMBL	1	0	COC(=O)Cn1cc[nH+]c1	COC(=O)Cn1ccnc1	mol18491	COC(=O)Cn1ccnc1
6.35	AttenGpKa training set	1	0	COC(=O)Cn1cc[nH+]c1	COC(=O)Cn1ccnc1	mol18491	COC(=O)Cn1ccnc1
6.86	Baltruschat ChEMBL	0	-1	CCOC(=O)C[C@@H](C(=O)O)n1ccnc1,CCOC(=O)C[C@@H](C(=O)[O-])n1cc[nH+]c1	CCOC(=O)C[C@@H](C(=O)[O-])n1ccnc1	mol18492	CCOC(=O)CC(C(=O)O)n1ccnc1
7.37	Baltruschat ChEMBL	-1	-2	O=C([O-])CC(CC(=O)O)n1ccnc1,O=C([O-])CC(CC(=O)[O-])n1cc[nH+]c1	O=C([O-])CC(CC(=O)[O-])n1ccnc1	mol18493	O=C(O)CC(CC(=O)O)n1ccnc1
5.02	Baltruschat ChEMBL	1	0	CCOC(=O)C(C(=O)OCC)n1cc[nH+]c1	CCOC(=O)C(C(=O)OCC)n1ccnc1	mol18494	CCOC(=O)C(C(=O)OCC)n1ccnc1
6.45	Baltruschat ChEMBL	1	0	CCOC(=O)CC(CC(=O)OCC)n1cc[nH+]c1	CCOC(=O)CC(CC(=O)OCC)n1ccnc1	mol18495	CCOC(=O)CC(CC(=O)OCC)n1ccnc1
7.32	Baltruschat ChEMBL	-1	-2	O=C([O-])C[C@H](C(=O)[O-])n1cc[nH+]c1,O=C([O-])C[C@H](C(=O)O)n1ccnc1,O=C(O)C[C@H](C(=O)[O-])n1ccnc1	O=C([O-])C[C@H](C(=O)[O-])n1ccnc1	mol18496	O=C(O)CC(C(=O)O)n1ccnc1
9.88	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc(-c2ccccc2)cc1	CN(C)CCCc1ccc(-c2ccccc2)cc1	mol18497	CN(C)CCCc1ccc(-c2ccccc2)cc1
10.91	Baltruschat ChEMBL	1	0	COc1ccc(CCC[NH+](C)C)cc1	COc1ccc(CCCN(C)C)cc1	mol18498	COc1ccc(CCCN(C)C)cc1
10.76	Baltruschat ChEMBL	1	0	COc1ccc(CCC[NH+](C)C)cc1Cl	COc1ccc(CCCN(C)C)cc1Cl	mol18499	COc1ccc(CCCN(C)C)cc1Cl
9.93	Baltruschat ChEMBL	1	0	C[NH+](C)C[C@H](Cc1ccccc1)c1ccccc1	CN(C)C[C@H](Cc1ccccc1)c1ccccc1	mol18500	CN(C)CC(Cc1ccccc1)c1ccccc1
10.87	Baltruschat ChEMBL	1	0	CN(C)CCCc1ccc([NH3+])cc1,C[NH+](C)CCCc1ccc(N)cc1	CN(C)CCCc1ccc(N)cc1	mol18501	CN(C)CCCc1ccc(N)cc1
10.49	Baltruschat ChEMBL	1	0	CC(C)c1ccc(CCC[NH+](C)C)cc1	CC(C)c1ccc(CCCN(C)C)cc1	mol18502	CC(C)c1ccc(CCCN(C)C)cc1
10.63	Baltruschat ChEMBL	1	0	CCc1ccc(CCC[NH+](C)C)cc1	CCc1ccc(CCCN(C)C)cc1	mol18503	CCc1ccc(CCCN(C)C)cc1
10.59	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc(Cl)cc1	CN(C)CCCc1ccc(Cl)cc1	mol18504	CN(C)CCCc1ccc(Cl)cc1
9.85	Baltruschat ChEMBL	1	0	C[NH+](C)CC[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	CN(C)CC[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	mol18505	CN(C)CCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
9.82	Baltruschat ChEMBL	1	0	CCOc1ccc(-c2ccc(CCC[NH+](C)C)cc2)cc1	CCOc1ccc(-c2ccc(CCCN(C)C)cc2)cc1	mol18506	CCOc1ccc(-c2ccc(CCCN(C)C)cc2)cc1
10.68	Baltruschat ChEMBL	1	0	CN(C)CCCc1ccc[nH+]c1,C[NH+](C)CCCc1cccnc1	CN(C)CCCc1cccnc1	mol18507	CN(C)CCCc1cccnc1
10.03	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc(C(C)(C)C)cc1	CN(C)CCCc1ccc(C(C)(C)C)cc1	mol18508	CN(C)CCCc1ccc(C(C)(C)C)cc1
9.32	Baltruschat ChEMBL	0	-1	CN(C)CCCc1ccc(-c2ccc(O)cc2)cc1,C[NH+](C)CCCc1ccc(-c2ccc([O-])cc2)cc1	CN(C)CCCc1ccc(-c2ccc([O-])cc2)cc1	mol18509	CN(C)CCCc1ccc(-c2ccc(O)cc2)cc1
9.96	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc(-c2ccc(Cl)cc2)cc1	CN(C)CCCc1ccc(-c2ccc(Cl)cc2)cc1	mol18510	CN(C)CCCc1ccc(-c2ccc(Cl)cc2)cc1
10.74	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc([N+](=O)[O-])cc1	CN(C)CCCc1ccc([N+](=O)[O-])cc1	mol18511	CN(C)CCCc1ccc([N+](=O)[O-])cc1
10.96	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccccc1	CN(C)CCCc1ccccc1	mol18512	CN(C)CCCc1ccccc1
10.84	Baltruschat ChEMBL	1	0	Cc1ccc(CCC[NH+](C)C)cc1	Cc1ccc(CCCN(C)C)cc1	mol18513	Cc1ccc(CCCN(C)C)cc1
10.62	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc(Br)cc1	CN(C)CCCc1ccc(Br)cc1	mol18514	CN(C)CCCc1ccc(Br)cc1
9.85	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(CCC[NH+](C)C)cc2)cc1	COc1ccc(-c2ccc(CCCN(C)C)cc2)cc1	mol18515	COc1ccc(-c2ccc(CCCN(C)C)cc2)cc1
10.54	Baltruschat ChEMBL	1	0	CCCc1ccc(CCC[NH+](C)C)cc1	CCCc1ccc(CCCN(C)C)cc1	mol18516	CCCc1ccc(CCCN(C)C)cc1
10.27	Baltruschat ChEMBL	1	0	C[NH+](C)CCCc1ccc2ccccc2c1	CN(C)CCCc1ccc2ccccc2c1	mol18517	CN(C)CCCc1ccc2ccccc2c1
9.37	AttenGpKa training set	1	0	C[NH+](C)CCCc1ccc2ccccc2c1	CN(C)CCCc1ccc2ccccc2c1	mol18517	CN(C)CCCc1ccc2ccccc2c1
9.4	Baltruschat ChEMBL	0	-1	Oc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	[O-]c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	mol18518	Oc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12
9.29	Baltruschat ChEMBL	0	-1	Oc1cccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12	[O-]c1cccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12	mol18519	Oc1cccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc12
9.35	Baltruschat ChEMBL	0	-1	Oc1ccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1	[O-]c1ccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1	mol18520	Oc1ccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1
9.17	Baltruschat ChEMBL	0	-1	Oc1cccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	[O-]c1cccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	mol18521	Oc1cccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
9.34	Baltruschat ChEMBL	0	-1	Oc1ccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc2c1	[O-]c1ccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc2c1	mol18522	Oc1ccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc2c1
8.66	Baltruschat ChEMBL	0	-1	Oc1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2ccccc12	[O-]c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2ccccc12	mol18523	Oc1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc2ccccc12
9.22	Baltruschat ChEMBL	0	-1	Oc1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1	[O-]c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1	mol18524	Oc1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1
8.72	Baltruschat ChEMBL	0	-1	Oc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2ccccc12	[O-]c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2ccccc12	mol18525	Oc1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2ccccc12
8.63	Baltruschat ChEMBL	0	-1	Oc1ccc2ccccc2c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	[O-]c1ccc2ccccc2c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol18526	Oc1ccc2ccccc2c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
9.41	Baltruschat ChEMBL	0	-1	Oc1ccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2c1	[O-]c1ccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2c1	mol18527	Oc1ccc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2c1
9.63	Baltruschat ChEMBL	0	-1	Oc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	[O-]c1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	mol18528	Oc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
8.76	Baltruschat ChEMBL	0	-1	Oc1cc2ccccc2cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	[O-]c1cc2ccccc2cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	mol18529	Oc1cc2ccccc2cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
10.13	Baltruschat ChEMBL	0	-1	Oc1cccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12	[O-]c1cccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12	mol18530	Oc1cccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c12
9.16	Baltruschat ChEMBL	0	-1	Oc1cccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc12	[O-]c1cccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc12	mol18531	Oc1cccc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cccc12
8.2	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@]2(COC3)CS1	NC1=N[C@@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@]2(COC3)CS1	mol18532	NC1=NC23CCC(NC(=O)c4cccc(Cl)c4)CC2(COC3)CS1
9.0	Baltruschat ChEMBL	1	0	NC1=[NH+][C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1	NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1	mol18533	NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
9.7	Baltruschat ChEMBL	1	0	NC1=[NH+][C@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)C[C@H]2CS1	NC1=N[C@H]2CC[C@@H](NC(=O)c3cccc(Cl)c3)C[C@H]2CS1	mol18534	NC1=NC2CCC(NC(=O)c3cccc(Cl)c3)CC2CS1
6.2	Baltruschat ChEMBL	1	0	C[C@@H]1C[NH+](Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)NCc1ccccc1,C[C@@H]1CN(Cc2ccccc2)c2c[nH+]ccc2[C@H](C)N1C(=O)NCc1ccccc1	C[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)NCc1ccccc1	mol18538	C[C@@H]1CN(Cc2ccccc2)c2cnccc2[C@H](C)N1C(=O)NCc1ccccc1
4.2	Baltruschat ChEMBL	1	0	C[C@@H]1CN(Cc2ccccc2)c2c[nH+]cc(F)c2[C@H](C)N1C(=O)NCc1ccccc1,C[C@@H]1C[NH+](Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1	C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1	mol18539	C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)NCc1ccccc1
6.4	Baltruschat ChEMBL	1	0	COc1ccc(CNC(=O)N2[C@H](C)C[NH+](CCC(C)C)c3cnccc3[C@@H]2C)cc1,COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3c[nH+]ccc3[C@@H]2C)cc1	COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1	mol18540	COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1
3.8	Baltruschat ChEMBL	1	0	C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1ccc[nH+]c1,C[C@@H]1C[NH+](Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1,C[C@@H]1CN(Cc2ccccc2)c2c[nH+]cc(F)c2[C@H](C)N1C(=O)Nc1cccnc1	C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1	mol18541	C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1
4.4	Baltruschat ChEMBL	2	1	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2cc[nH+]cc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21,CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21	mol18542	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21
3.6	Baltruschat ChEMBL	0	-1	O=C(O)c1cc2ccccc2oc1=O	O=C([O-])c1cc2ccccc2oc1=O	mol18543	O=C(O)c1cc2ccccc2oc1=O
3.45	Baltruschat ChEMBL	-1	-2	O=C([O-])C(=C/C=C/c1ccccc1)C(=O)O	O=C([O-])C(=C/C=C/c1ccccc1)C(=O)[O-]	mol18544	O=C(O)C(=C/C=C/c1ccccc1)C(=O)O
3.5	Baltruschat ChEMBL	-1	-2	O=C([O-])C(=Cc1ccccc1)C(=O)O	O=C([O-])C(=Cc1ccccc1)C(=O)[O-]	mol18545	O=C(O)C(=Cc1ccccc1)C(=O)O
4.6	Baltruschat ChEMBL	0	-1	O=C(O)/C=C/c1cccc(C(F)(F)F)c1	O=C([O-])/C=C/c1cccc(C(F)(F)F)c1	mol18546	O=C(O)/C=C/c1cccc(C(F)(F)F)c1
8.4	Baltruschat ChEMBL	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)CP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol18547	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
6.7	Baltruschat ChEMBL	-3	-4	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol18548	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O
7.7	Baltruschat ChEMBL	-4	-5	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])[N-]P(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])[N-]P(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)[N-]P(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])[N-]P(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol18549	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
9.0	Baltruschat ChEMBL	-3	-4	Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O	mol18550	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O
7.89	Baltruschat ChEMBL	0	-1	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.6199998855591	QSARToolbox	2	1	CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=[OH+],CC[C@H](C)C1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CC[C@H](C)C1(CC)C(=O)NC(=[OH+])NC1=O,CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=[OH+]	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.9	AttenGpKa training set	0	-1	CC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O	CC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol18557	CCC(C)C1(CC)C(=O)NC(=O)NC1=O
4.97	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc([NH+](C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18558	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(N(C)C)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.52	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc([O-])cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol18559	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(O)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.23	Baltruschat ChEMBL	2	1	CCCCOc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	CCCCOc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c([O-])c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCCCOc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c([O-])c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCCCOc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCCCOc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	mol18560	CCCCOc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1
4.47	Baltruschat ChEMBL	2	1	COc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	COc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,COc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c([O-])c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,COc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,COc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c([O-])c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	mol18561	COc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1
4.35	Baltruschat ChEMBL	2	1	CCc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	CCc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c([O-])c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1,CCc1ccc(C(=O)N/[NH+]=C(\C)[C@]2(O)Cc3c([O-])c4c(c(O)c3[C@@H](O[C@H]3C[C@H]([NH3+])[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1	mol18562	CCc1ccc(C(=O)N/N=C(\C)[C@]2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C2)C(=O)c2c(OC)cccc2C4=O)cc1
3.97	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18563	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.19	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18564	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.19	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol18565	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
4.03	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18566	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
3.62	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	mol18567	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
3.62	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=[NH+]/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18568	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)c1ccc(Cl)c(Cl)c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
3.46	Baltruschat ChEMBL	2	1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=[NH+]/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol18569	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
6.4	Baltruschat ChEMBL	-1	-2	O=C(O)c1ccccc1/C=N/[N-]C(=S)NC1CCCCC1,O=C([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1	O=C([O-])c1ccccc1/C=N/[N-]C(=S)NC1CCCCC1	mol18573	O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1
5.4	Baltruschat ChEMBL	0	-1	O=C([O-])c1cccc(/C=[NH+]/NC(=S)NC2CCCCC2)c1,O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1	O=C(O)c1cccc(/C=N/[N-]C(=S)NC2CCCCC2)c1,O=C([O-])c1cccc(/C=N/NC(=S)NC2CCCCC2)c1	mol18574	O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
9.8	Baltruschat ChEMBL	-1	-2	[O-]c1ccccc1/C=N/NC(=S)NC1CCCCC1,Oc1ccccc1/C=N/[N-]C(=S)NC1CCCCC1	[O-]c1ccccc1/C=N/[N-]C(=S)NC1CCCCC1	mol18575	Oc1ccccc1/C=N/NC(=S)NC1CCCCC1
10.2	Baltruschat ChEMBL	-1	-2	[O-]c1cccc(/C=N/NC(=S)NC2CCCCC2)c1,Oc1cccc(/C=N/[N-]C(=S)NC2CCCCC2)c1	[O-]c1cccc(/C=N/[N-]C(=S)NC2CCCCC2)c1	mol18576	Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1
7.7	Baltruschat ChEMBL	0	-1	OB(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1	OB(O)c1ccccc1/C=N/[N-]C(=S)NC1CCCCC1	mol18577	OB(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1
5.2	Baltruschat ChEMBL	0	-1	S=C(N/N=C/c1cccc(-c2nnn[nH]2)c1)NC1CCCCC1	S=C([N-]/N=C/c1cccc(-c2nnn[nH]2)c1)NC1CCCCC1,S=C(N/N=C/c1cccc(-c2nnn[n-]2)c1)NC1CCCCC1	mol18578	S=C(N/N=C/c1cccc(-c2nnn[nH]2)c1)NC1CCCCC1
4.3	Baltruschat ChEMBL	0	-1	Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O,Cc1ccc(/C=[NH+]/NC(=S)NC2CCCCC2)c(C(=O)O)c1[O-],Cc1ccc(/C=[NH+]/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1O	Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1O,Cc1ccc(/C=N/[N-]C(=S)NC2CCCCC2)c(C(=O)O)c1O,Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1[O-],Cc1ccc(/C=[NH+]/NC(=S)NC2CCCCC2)c(C(=O)[O-])c1[O-]	mol18579	Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O
3.8	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O,O=C([O-])c1cccc(/C=[NH+]/NC(=S)NC2CCCCC2)c1O,O=C(O)c1cccc(/C=[NH+]/NC(=S)NC2CCCCC2)c1[O-]	O=C([O-])c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O,O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1[O-],O=C(O)c1cccc(/C=N/[N-]C(=S)NC2CCCCC2)c1O,O=C([O-])c1cccc(/C=[NH+]/NC(=S)NC2CCCCC2)c1[O-]	mol18580	O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O
4.2	Baltruschat ChEMBL	0	-1	O=C([O-])c1cc(/C=[NH+]/NC(=S)NC2CCCCC2)ccc1O,O=C(O)c1cc(/C=[NH+]/NC(=S)NC2CCCCC2)ccc1[O-],O=C(O)c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O	O=C([O-])c1cc(/C=[NH+]/NC(=S)NC2CCCCC2)ccc1[O-],O=C(O)c1cc(/C=N/[N-]C(=S)NC2CCCCC2)ccc1O,O=C([O-])c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O,O=C(O)c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1[O-]	mol18581	O=C(O)c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O
5.8	Baltruschat ChEMBL	0	-1	O=C([O-])c1ccc(O)c(/C=[NH+]\NC(=S)NC2CCCCC2)c1,O=C(O)c1ccc([O-])c(/C=[NH+]\NC(=S)NC2CCCCC2)c1,O=C(O)c1ccc(O)c(/C=N\NC(=S)NC2CCCCC2)c1	O=C(O)c1ccc(O)c(/C=N\[N-]C(=S)NC2CCCCC2)c1,O=C(O)c1ccc([O-])c(/C=N\NC(=S)NC2CCCCC2)c1,O=C([O-])c1ccc([O-])c(/C=[NH+]\NC(=S)NC2CCCCC2)c1,O=C([O-])c1ccc(O)c(/C=N\NC(=S)NC2CCCCC2)c1	mol18582	O=C(O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1
8.9	Baltruschat ChEMBL	0	-1	COc1ccc(/C=C2\NC(=O)NC2=O)cc1	COc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1,COc1ccc(/C=C2\[N-]C(=O)NC2=O)cc1	mol18583	COc1ccc(/C=C2\NC(=O)NC2=O)cc1
5.8	Baltruschat ChEMBL	0	-1	COc1ccc(/C=C2/SC(=S)NC2=O)cc1	COc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1	mol18584	COc1ccc(/C=C2/SC(=S)NC2=O)cc1
7.15	Baltruschat ChEMBL	1	0	Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12,Cc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc12,Cc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12	Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12	mol18585	Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12
7.23	Baltruschat ChEMBL	1	0	Cc1ccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c2c1,Cc1ccc2nc3ccccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c2c1,Cc1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1	Cc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1	mol18586	Cc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1
5.75	Baltruschat ChEMBL	1	0	CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(C#N)ccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(C#N)ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(C#N)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C#N)ccc23)cc1	mol18588	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C#N)ccc23)cc1
7.49	Baltruschat ChEMBL	1	0	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1,Cc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1,Cc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol18589	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
7.03	Baltruschat ChEMBL	1	0	COc1cc(Nc2c3ccccc3[nH+]c3ccccc23)ccc1NS(C)(=O)=O,COc1cc([NH2+]c2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O,COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1[NH2+]S(C)(=O)=O	COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O	mol18591	COc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O
7.19	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18592	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.18	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18593	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.57	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1	mol18594	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1
7.15	Baltruschat ChEMBL	1	0	COc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc12,COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12,COc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12	COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12	mol18595	COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12
7.13	Baltruschat ChEMBL	3	2	""	""	mol18596	C[N+](C)=[N+]=Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
6.87	Baltruschat ChEMBL	1	0	COc1ccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c2c1,COc1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1,COc1ccc2nc3ccccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c2c1	COc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1	mol18597	COc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1
6.42	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(Cl)cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(Cl)cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1	mol18598	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1
7.57	Baltruschat ChEMBL	1	0	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1,COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,COc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol18599	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
7.34	Baltruschat ChEMBL	1	0	CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol18600	CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
6.56	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Br)ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Br)ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1	mol18601	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Br)ccc23)cc1
7.17	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18603	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
5.65	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(S(C)(=O)=O)ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1	mol18604	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc23)cc1
6.44	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1Cl,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1Cl,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1Cl	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1Cl	mol18605	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1Cl
7.19	Baltruschat ChEMBL	1	0	CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18606	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
4.86	Baltruschat ChEMBL	1	0	CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c([N+](=O)[O-])c1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1	mol18607	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([N+](=O)[O-])c1
7.65	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(N)c1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(N)c1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c([NH3+])c1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(N)c1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(N)c1	mol18608	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(N)c1
6.52	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(I)ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(I)ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1	mol18609	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1
6.34	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(Cl)c1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(Cl)c1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(Cl)c1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(Cl)c1	mol18610	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(Cl)c1
5.86	Baltruschat ChEMBL	1	0	CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cccc(Cl)c23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cccc(Cl)c23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cccc(Cl)c23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccc(Cl)c23)cc1	mol18612	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccc(Cl)c23)cc1
7.08	Baltruschat ChEMBL	1	0	Cc1cc([NH2+]c2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O,Cc1cc(Nc2c3ccccc3nc3ccccc23)ccc1[NH2+]S(C)(=O)=O,Cc1cc(Nc2c3ccccc3[nH+]c3ccccc23)ccc1NS(C)(=O)=O	Cc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O	mol18613	Cc1cc(Nc2c3ccccc3nc3ccccc23)ccc1NS(C)(=O)=O
6.12	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1	mol18614	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1
5.92	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(Cl)cccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(Cl)cccc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(Cl)cccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(Cl)cccc23)cc1	mol18615	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(Cl)cccc23)cc1
7.48	Baltruschat ChEMBL	1	0	COC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,COC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1,COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1	COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol18616	COC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
7.38	Baltruschat ChEMBL	1	0	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12,Cc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,Cc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol18617	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
7.36	Baltruschat ChEMBL	1	0	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12,Cc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,Cc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	mol18617	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
7.0	Baltruschat ChEMBL	1	0	""	""	mol18618	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(N=[N+]=[N-])ccc23)cc1
7.2	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18619	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
9.3	Baltruschat ChEMBL	0	-1	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	CNc1ccc2c(Nc3ccc([N-]S(C)(=O)=O)cc3)c3ccccc3nc2c1	mol18620	CNc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
6.43	Baltruschat ChEMBL	1	0	Cc1cccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12,Cc1cccc2nc3ccccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c12,Cc1cccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c12	Cc1cccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12	mol18622	Cc1cccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c12
6.34	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(C(N)=O)cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccc(C(N)=O)cc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccc(C(N)=O)cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(C(N)=O)cc23)cc1	mol18623	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc(C(N)=O)cc23)cc1
9.73	Baltruschat ChEMBL	0	-1	Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl	Cc1[n-]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl	mol18636	Cc1[nH]c(CO)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
10.1	Baltruschat ChEMBL	0	-1	Cc1[nH]c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl	Cc1[n-]c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl	mol18637	Cc1[nH]c(C)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl
3.2	Baltruschat ChEMBL	1	0	Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)[nH+]n2-c2ccccc2)c1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1C(=O)c1ccccc1	mol18638	Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1C(=O)c1ccccc1
4.8	Baltruschat ChEMBL	1	0	Cc1cc(SSc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1	Cc1cc(SSc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18639	Cc1cc(SSc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
2.5	Baltruschat ChEMBL	1	0	Cc1cc(CCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1	Cc1cc(CCc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18640	Cc1cc(CCc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
2.7	Baltruschat ChEMBL	1	0	Cc1cc(COc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1	Cc1cc(COc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18641	Cc1cc(COc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
2.2	Baltruschat ChEMBL	2	1	Cc1cc(C[NH2+]Cc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1,Cc1cc(CNCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)[nH+]1	Cc1cc(CNCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1,Cc1cc(C[NH2+]Cc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18642	Cc1cc(CNCc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
2.2	Baltruschat ChEMBL	1	0	Cc1cc(OCCOc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1	Cc1cc(OCCOc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18643	Cc1cc(OCCOc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1
3.4	Baltruschat ChEMBL	1	0	Cc1cc(Oc2c(N)c(C)[nH+]n2-c2ccccc2)n(-c2ccccc2)n1,Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)[nH+]1,Cc1cc(Oc2c([NH3+])c(C)nn2-c2ccccc2)n(-c2ccccc2)n1	Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)n1	mol18644	Cc1cc(Oc2c(N)c(C)nn2-c2ccccc2)n(-c2ccccc2)n1
2.0	Baltruschat ChEMBL	1	0	Cc1cc(COc2cc(C)[nH+]n2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)n1	Cc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1	mol18645	Cc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
2.1	Baltruschat ChEMBL	1	0	Cc1cc(COc2cc(C)[nH+]n2-c2ccccc2)n(Cc2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2Cc2ccccc2)n(-c2ccccc2)n1	Cc1cc(COc2cc(C)nn2-c2ccccc2)n(Cc2ccccc2)n1	mol18646	Cc1cc(COc2cc(C)nn2-c2ccccc2)n(Cc2ccccc2)n1
3.6	Baltruschat ChEMBL	1	0	Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC2CCCCC2)n1,Cc1cc(COc2cc(C)[nH+]n2CC2CCCCC2)n(-c2ccccc2)n1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC2CCCCC2)n1	mol18647	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC2CCCCC2)n1
2.7	Baltruschat ChEMBL	1	0	Cc1cc(COc2cc(C)[nH+]n2C2CCCC2)n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(C2CCCC2)n1	Cc1cc(COc2cc(C)nn2C2CCCC2)n(-c2ccccc2)n1	mol18648	Cc1cc(COc2cc(C)nn2C2CCCC2)n(-c2ccccc2)n1
2.5	Baltruschat ChEMBL	2	1	Cc1cc(COc2cc(C)[nH+]n2CC[NH3+])n(-c2ccccc2)n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC[NH3+])n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CCN)[nH+]1	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC[NH3+])n1,Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CCN)n1,Cc1cc(COc2cc(C)[nH+]n2CCN)n(-c2ccccc2)n1	mol18649	Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CCN)n1
2.4	Baltruschat ChEMBL	2	1	Cc1cc(OC[C@@H]2CCC[NH+]2Cc2ccccc2)n(-c2ccccc2)[nH+]1	Cc1cc(OC[C@@H]2CCC[NH+]2Cc2ccccc2)n(-c2ccccc2)n1,Cc1cc(OC[C@@H]2CCCN2Cc2ccccc2)n(-c2ccccc2)[nH+]1	mol18650	Cc1cc(OCC2CCCN2Cc2ccccc2)n(-c2ccccc2)n1
6.84	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CC[C@]1(CCc2ccccc21)O3	mol18651	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC1(CCc2ccccc21)O3
6.8	Baltruschat ChEMBL	1	0	CNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@]1(CCc3ccccc31)O2	CNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@]1(CCc3ccccc31)O2	mol18652	CNC(=O)c1cn2c(C)c(C)nc2c2c1CCC1(CCc3ccccc31)O2
6.76	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)NC4CC4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)NC4CC4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	mol18653	Cc1nc2c3c(c(C(=O)NC4CC4)cn2c1C)CCC1(CCc2ccccc21)O3
6.81	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCC4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CCC4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	mol18654	Cc1nc2c3c(c(C(=O)N4CCC4)cn2c1C)CCC1(CCc2ccccc21)O3
6.65	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CC(F)C4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CC(F)C4)cn2c1C)CC[C@]1(CCc2ccccc21)O3	mol18655	Cc1nc2c3c(c(C(=O)N4CC(F)C4)cn2c1C)CCC1(CCc2ccccc21)O3
6.55	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CC(F)(F)C4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CC(F)(F)C4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	mol18656	Cc1nc2c3c(c(C(=O)N4CC(F)(F)C4)cn2c1C)CCC1(CCc2ccccc21)O3
6.88	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	mol18657	Cc1nc2c3c(c(C(=O)N4CCCC4)cn2c1C)CCC1(CCc2ccccc21)O3
6.81	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCCCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CCCCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	mol18658	Cc1nc2c3c(c(C(=O)N4CCCCC4)cn2c1C)CCC1(CCc2ccccc21)O3
6.74	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)N4CCOCC4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	mol18659	Cc1nc2c3c(c(C(=O)N4CCOCC4)cn2c1C)CCC1(CCc2ccccc21)O3
6.76	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CC[C@@]1(CCc2ccccc21)O3	mol18660	Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC1(CCc2ccccc21)O3
6.63	Baltruschat ChEMBL	1	0	CON(C)C(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@@]1(CCc3ccccc31)O2	CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@]1(CCc3ccccc31)O2	mol18661	CON(C)C(=O)c1cn2c(C)c(C)nc2c2c1CCC1(CCc3ccccc31)O2
6.87	Baltruschat ChEMBL	1	0	Cc1cccc2c1CC[C@]21CCc2c(C(=O)N(C)C)cn3c(C)c(C)[nH+]c3c2O1	Cc1cccc2c1CC[C@]21CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1	mol18662	Cc1cccc2c1CCC21CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1
6.84	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cn2c1C)CCC1(Cc2ccccc2C1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC1(Cc2ccccc2C1)O3	mol18663	Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC1(Cc2ccccc2C1)O3
2.4	Baltruschat ChEMBL	0	-1	O=C1O[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1Cl	O=C1O[C@@H](c2ccccc2)CC([O-])=C1Sc1ccccc1Cl	mol18664	O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
3.0	Baltruschat ChEMBL	0	-1	O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1Cl	O=C1C[C@@H](c2ccccc2)CC([O-])=C1Sc1ccccc1Cl	mol18665	O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
4.1	Baltruschat ChEMBL	0	-1	O=C1N[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1Cl	O=C1N[C@H](c2ccccc2)CC([O-])=C1Sc1ccccc1Cl	mol18666	O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
3.4	Baltruschat ChEMBL	0	-1	O=C1O[C@H](c2ccccc2)CC(O)=C1Oc1ccccc1Cl	O=C1O[C@H](c2ccccc2)CC([O-])=C1Oc1ccccc1Cl	mol18667	O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
3.7	Baltruschat ChEMBL	0	-1	O=C1C[C@H](c2ccccc2)CC(O)=C1Oc1ccccc1Cl	O=C1C[C@H](c2ccccc2)CC([O-])=C1Oc1ccccc1Cl	mol18668	O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
5.3	Baltruschat ChEMBL	0	-1	O=C1N[C@H](c2ccccc2)CC(O)=C1Oc1ccccc1Cl	O=C1N[C@H](c2ccccc2)CC([O-])=C1Oc1ccccc1Cl	mol18669	O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl
4.2	Baltruschat ChEMBL	1	0	O=C1O[C@H](c2ccccc2)CC(O)=C1[NH2+]c1ccccc1Cl	O=C1O[C@H](c2ccccc2)CC(O)=C1Nc1ccccc1Cl,O=C1O[C@H](c2ccccc2)CC([O-])=C1[NH2+]c1ccccc1Cl	mol18670	O=C1OC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
4.6	Baltruschat ChEMBL	0	-1	O=C1C[C@@H](c2ccccc2)CC(O)=C1Nc1ccccc1Cl,O=C1C[C@@H](c2ccccc2)CC([O-])=C1[NH2+]c1ccccc1Cl	O=C1C[C@@H](c2ccccc2)CC([O-])=C1Nc1ccccc1Cl	mol18671	O=C1CC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
6.0	Baltruschat ChEMBL	0	-1	O=C1N[C@H](c2ccccc2)CC([O-])=C1[NH2+]c1ccccc1Cl,O=C1N[C@H](c2ccccc2)CC(O)=C1Nc1ccccc1Cl	O=C1N[C@H](c2ccccc2)CC([O-])=C1Nc1ccccc1Cl	mol18672	O=C1NC(c2ccccc2)CC(O)=C1Nc1ccccc1Cl
4.5	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1)N[C@@H]1C=CC=C3C=C[NH+]=C2[C@@H]31,Clc1ccc2c(c1)[NH2+][C@@H]1C=CC=C3C=CN=C2[C@@H]31	Clc1ccc2c(c1)N[C@@H]1C=CC=C3C=CN=C2[C@@H]31	mol18673	Clc1ccc2c(c1)NC1C=CC=C3C=CN=C2C31
5.3	Baltruschat ChEMBL	1	0	CCOc1ccc2c3c([nH+]ccc13)-c1ccc(N)cc1N2,CCOc1ccc2c3c(nccc13)-c1ccc([NH3+])cc1N2,CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1[NH2+]2	CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1N2	mol18674	CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1N2
6.95	Baltruschat ChEMBL	1	0	CN(c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O,C[NH+](c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O,CN(c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1)S(C)(=O)=O	CN(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O	mol18675	CN(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O
7.41	Baltruschat ChEMBL	0	-1	COc1cc(C(=O)O)ccc1Nc1c2ccccc2nc2ccccc12,COc1cc(C(=O)[O-])ccc1[NH2+]c1c2ccccc2nc2ccccc12,COc1cc(C(=O)[O-])ccc1Nc1c2ccccc2[nH+]c2ccccc12	COc1cc(C(=O)[O-])ccc1Nc1c2ccccc2nc2ccccc12	mol18676	COc1cc(C(=O)O)ccc1Nc1c2ccccc2nc2ccccc12
8.9	Baltruschat ChEMBL	0	-1	Nc1ccc2c([NH2+]c3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1,Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1,Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1	Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1	mol18677	Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1
7.0	Baltruschat ChEMBL	0	-1	""	""	mol18678	CS(=O)(=O)Nc1ccc(Nc2cc(N=[N+]=[N-])nc3ccccc23)cc1
7.42	Baltruschat ChEMBL	0	-1	CC(=O)Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c([NH2+]c3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3[nH+]c2c1	CC(=O)Nc1ccc2c(Nc3ccc(C(=O)[O-])cc3)c3ccccc3nc2c1	mol18679	CC(=O)Nc1ccc2c(Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c1
7.62	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1,O=C([O-])c1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,O=C([O-])c1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1	O=C([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol18680	O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
6.85	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,CS(=O)(=O)Nc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,CS(=O)(=O)[NH2+]c1cccc(Nc2c3ccccc3nc3ccccc23)c1	CS(=O)(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol18681	CS(=O)(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1
7.28	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1Nc1c2ccccc2nc2ccccc12,O=C([O-])c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,O=C([O-])c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	O=C([O-])c1ccccc1Nc1c2ccccc2nc2ccccc12	mol18682	O=C(O)c1ccccc1Nc1c2ccccc2nc2ccccc12
7.92	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C([O-])Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,O=C(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	O=C([O-])Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18683	O=C(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.82	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1,O=C([O-])Cc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,O=C([O-])Cc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1	O=C([O-])Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol18684	O=C(O)Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1
8.12	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,O=C(O)Cc1ccccc1Nc1c2ccccc2nc2ccccc12,O=C([O-])Cc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	O=C([O-])Cc1ccccc1Nc1c2ccccc2nc2ccccc12	mol18685	O=C(O)Cc1ccccc1Nc1c2ccccc2nc2ccccc12
7.91	Baltruschat ChEMBL	0	-1	O=C([O-])CCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C(O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=C([O-])CCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=C([O-])CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18686	O=C(O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.17	Baltruschat ChEMBL	0	-1	O=C([O-])/C=C/c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C([O-])/C=C/c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,O=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	O=C([O-])/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18687	O=C(O)/C=C/c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.19	Baltruschat ChEMBL	0	-1	O=C(O)COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=C([O-])COc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=C([O-])COc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=C([O-])COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18688	O=C(O)COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.21	Baltruschat ChEMBL	1	0	COC(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,COC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	COC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18689	COC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.47	Baltruschat ChEMBL	1	0	NC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18690	NC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.43	Baltruschat ChEMBL	1	0	NC(=O)Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NC(=O)Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NC(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18691	NC(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.63	Baltruschat ChEMBL	1	0	NC(=O)CCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)CCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18692	NC(=O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.87	Baltruschat ChEMBL	0	-1	O=S(=O)(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=S(=O)([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=S(=O)([O-])c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=S(=O)([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18693	O=S(=O)(O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.64	Baltruschat ChEMBL	0	-1	O=S(=O)(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=S(=O)([O-])Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=S(=O)([O-])Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=S(=O)([O-])Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18694	O=S(=O)(O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.77	Baltruschat ChEMBL	0	-1	O=S(=O)(O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,O=S(=O)([O-])CCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,O=S(=O)([O-])CCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	O=S(=O)([O-])CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18695	O=S(=O)(O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.11	Baltruschat ChEMBL	1	0	NS(=O)(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]S(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18696	NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.05	Baltruschat ChEMBL	1	0	NS(=O)(=O)Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NS(=O)(=O)Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]S(=O)(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	NS(=O)(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18697	NS(=O)(=O)Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.43	Baltruschat ChEMBL	1	0	NS(=O)(=O)CCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[NH3+]S(=O)(=O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,NS(=O)(=O)CCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NS(=O)(=O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18698	NS(=O)(=O)CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
5.58	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,O=[N+]([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol18699	O=[N+]([O-])c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
5.93	Baltruschat ChEMBL	1	0	N#Cc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	N#Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18700	N#Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
6.12	Baltruschat ChEMBL	1	0	CC(=O)c1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	CC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18701	CC(=O)c1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.0	Baltruschat ChEMBL	1	0	Brc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	Brc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18702	Brc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.06	Baltruschat ChEMBL	1	0	Clc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	Clc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18703	Clc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.09	Baltruschat ChEMBL	0	-1	O=S(=O)(Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1)c1ccccc1	O=S(=O)([N-]c1ccc(Cc2c3ccccc3nc3ccccc23)cc1)c1ccccc1	mol18704	O=S(=O)(Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1)c1ccccc1
7.46	Baltruschat ChEMBL	1	0	c1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	c1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18705	c1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.51	Baltruschat ChEMBL	1	0	CC(=O)Nc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	CC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18706	CC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.64	Baltruschat ChEMBL	1	0	COC(=O)Nc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	COC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18707	COC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.72	Baltruschat ChEMBL	1	0	Cc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18708	Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.77	Baltruschat ChEMBL	1	0	CNC(=O)Nc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	CNC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18709	CNC(=O)Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
7.94	Baltruschat ChEMBL	1	0	COc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1	COc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18710	COc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
8.36	Baltruschat ChEMBL	1	0	Nc1ccc(Cc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]c1ccc(Cc2c3ccccc3nc3ccccc23)cc1	Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1	mol18711	Nc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
5.72	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol18712	COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
3.82	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccc([N+](=O)[O-])cc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12	mol18713	COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12
5.53	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=[NH2+])C=C2,COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2,COc1cc(NS(C)(=O)=O)ccc1Cc1c2c([nH+]c3ccccc13)CC(=N)C=C2	COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2	mol18714	COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)CC(=N)C=C2
6.09	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2,COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=[NH2+])CC=C2,COc1cc(NS(C)(=O)=O)ccc1Cc1c2c([nH+]c3ccccc13)C(=N)CC=C2	COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2	mol18715	COc1cc(NS(C)(=O)=O)ccc1Cc1c2c(nc3ccccc13)C(=N)CC=C2
10.0	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,CC(C)N1CCC[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1	CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1	mol18716	CC(C)N1CCC[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
7.8	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1,CC(C)N1CC[NH2+][C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1	CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1	mol18717	CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
3.4	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(CC)(CC)C(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(CC)(CC)C(=O)[O-])c(Cl)c1Cl)C2	mol18718	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OC(CC)(CC)C(=O)O)c(Cl)c1Cl)C2
3.5	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C(C)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C(C)=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18719	CCCC12CCC(=O)C(C)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.6	Baltruschat ChEMBL	0	-1	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18720	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.6	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18721	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.8	Baltruschat ChEMBL	0	-1	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c1Cl)C2	mol18722	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2
3.8	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c1Cl)C2	mol18723	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2
3.7	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)[O-])c(Cl)c1Cl)C2	mol18724	CCCC12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2
4.1	Baltruschat ChEMBL	0	-1	CCC[C@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CCC[C@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18725	CCCC12CCC(C(C)=O)=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.83	Baltruschat ChEMBL	0	-1	CC(C)[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CC(C)[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18726	CC(C)C12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.83	Baltruschat ChEMBL	0	-1	O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(C1CCCC1)C2	O=C([O-])COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CC[C@]1(C1CCCC1)C2	mol18727	O=C(O)COc1cc2c(c(Cl)c1Cl)C1=CC(=O)CCC1(C1CCCC1)C2
3.9	Baltruschat ChEMBL	1	0	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)N[NH+](C)C)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)NN(C)C)c(Cl)c1Cl)C2	mol18728	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)NN(C)C)c(Cl)c1Cl)C2
3.32	Baltruschat ChEMBL	1	0	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCc3ccc[nH+]c3)c(Cl)c1Cl)C2	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCc3cccnc3)c(Cl)c1Cl)C2	mol18729	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCc3cccnc3)c(Cl)c1Cl)C2
3.5	Baltruschat ChEMBL	0	-1	CCCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CCCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18730	CCCCC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
4.3	Baltruschat ChEMBL	0	-1	CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(C)c1C)C2	CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(C)c1C)C2	mol18731	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(C)c1C)C2
3.75	Baltruschat ChEMBL	0	-1	C[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	C[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18732	CC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.72	Baltruschat ChEMBL	0	-1	CC[C@]12CCC(=O)C=C1c1c(cc(OCc3nn[nH]n3)c(Cl)c1Cl)C2	CC[C@]12CCC(=O)C=C1c1c(cc(OCc3nn[n-]n3)c(Cl)c1Cl)C2	mol18733	CCC12CCC(=O)C=C1c1c(cc(OCc3nn[nH]n3)c(Cl)c1Cl)C2
4.7	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(SCC(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(SCC(=O)[O-])c(Cl)c1Cl)C2	mol18734	CCCC12CCC(=O)C=C1c1c(cc(SCC(=O)O)c(Cl)c1Cl)C2
3.5	Baltruschat ChEMBL	0	-1	C=C[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	C=C[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18735	C=CC12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
6.18	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1c(cc(O)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc([O-])c(Cl)c1Cl)C2	mol18736	CCCC12CCC(=O)C=C1c1c(cc(O)c(Cl)c1Cl)C2
3.7	Baltruschat ChEMBL	0	-1	CC[C@]12C=CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CC[C@]12C=CC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18737	CCC12C=CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
3.84	Baltruschat ChEMBL	0	-1	CCC[C@@]12CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2	CCC[C@@]12CC(=O)C=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	mol18738	CCCC12CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2
5.08	Baltruschat ChEMBL	1	0	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC[NH+]3CCOCC3)c(Cl)c1Cl)C2	CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCCN3CCOCC3)c(Cl)c1Cl)C2	mol18739	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCCN3CCOCC3)c(Cl)c1Cl)C2
3.7	Baltruschat ChEMBL	0	-1	CC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2	CC[C@@]12CCC(=O)C=C1c1c(cc(OCCCC(=O)[O-])c(Cl)c1Cl)C2	mol18740	CCC12CCC(=O)C=C1c1c(cc(OCCCC(=O)O)c(Cl)c1Cl)C2
4.05	Baltruschat ChEMBL	0	-1	CCC[C@@]12CCC(=O)C=C1c1ccc(OCC(=O)O)cc1C2	CCC[C@@]12CCC(=O)C=C1c1ccc(OCC(=O)[O-])cc1C2	mol18741	CCCC12CCC(=O)C=C1c1ccc(OCC(=O)O)cc1C2
7.7	Baltruschat ChEMBL	1	0	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)NCC[NH+](C)C)c(Cl)c1Cl)C2	CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)NCCN(C)C)c(Cl)c1Cl)C2	mol18742	CCCC12CCC(=O)C=C1c1c(cc(OCC(=O)NCCN(C)C)c(Cl)c1Cl)C2
3.8	Baltruschat ChEMBL	0	-1	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(=O)O)c(Cl)c1Cl)C2	CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(=O)[O-])c(Cl)c1Cl)C2	mol18743	CCC12CCC(=O)C=C1c1c(cc(OCC(=O)OCC(=O)O)c(Cl)c1Cl)C2
6.2	Baltruschat ChEMBL	0	-1	[NH3+]c1ccc(C(=O)[O-])cn1,Nc1ccc(C(=O)[O-])c[nH+]1,Nc1ccc(C(=O)O)cn1	Nc1ccc(C(=O)[O-])cn1	mol18744	Nc1ccc(C(=O)O)cn1
12.4	Baltruschat ChEMBL	0	-1	NC1=[NH+]C[C@H](C(=O)[O-])CC1,NC1=NC[C@H](C(=O)O)CC1	NC1=NC[C@H](C(=O)[O-])CC1	mol18745	NC1=NCC(C(=O)O)CC1
1.4	Baltruschat ChEMBL	1	0	O=C(O)c1cnc[nH+]c1,O=C([O-])c1c[nH+]c[nH+]c1	O=C([O-])c1cnc[nH+]c1,O=C(O)c1cncnc1	mol18746	O=C(O)c1cncnc1
12.2	Baltruschat ChEMBL	0	-1	O=C([O-])[C@@H]1CNC=[NH+]C1,O=C(O)[C@H]1CN=CNC1	O=C([O-])[C@H]1CN=CNC1	mol18747	O=C(O)C1CN=CNC1
1.9	Baltruschat ChEMBL	1	0	[NH3+]c1ncc(C(=O)O)cn1,Nc1ncc(C(=O)O)c[nH+]1,[NH3+]c1ncc(C(=O)[O-])c[nH+]1,Nc1[nH+]cc(C(=O)[O-])c[nH+]1	Nc1ncc(C(=O)[O-])c[nH+]1,[NH3+]c1ncc(C(=O)[O-])cn1,Nc1ncc(C(=O)O)cn1	mol18748	Nc1ncc(C(=O)O)cn1
12.7	Baltruschat ChEMBL	-1	-2	NC1=NC[C@H](C(=O)[O-])CN1	[NH-]C1=NC[C@H](C(=O)[O-])CN1,NC1=NC[C@H](C(=O)[O-])C[N-]1,[NH-]C1=NC[C@H](C(=O)O)C[N-]1	mol18749	NC1=NCC(C(=O)O)CN1
9.2	Baltruschat ChEMBL	1	0	CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(C[NH+]3CCCC3)c(F)c2)C1	CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1	mol18750	CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
9.2	Baltruschat ChEMBL	1	0	CCNC(=O)[C@H]1C[C@@](F)(c2ccc(C[NH+]3CCCC3)c(F)c2)C1	CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1	mol18751	CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
9.3	Baltruschat ChEMBL	1	0	CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(C[NH+]3CCCC3)c(F)c2)C1	CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1	mol18752	CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
9.3	Baltruschat ChEMBL	1	0	CC(=O)N(C)C[C@H]1C[C@H](c2ccc(C[NH+]3CCCC3)c(Cl)c2)C1	CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1	mol18753	CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
9.8	Baltruschat ChEMBL	1	0	c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)[nH+]c1,c1cnc(OC[C@H]2C[C@H](c3ccc(C[NH+]4CCCC4)cc3)C2)nc1	c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1	mol18754	c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
7.7	Baltruschat ChEMBL	2	1	c1cc([C@H]2C[C@@H](C[NH+]3CCOCC3)C2)ccc1C[NH+]1CCCC1	c1cc([C@H]2C[C@@H](C[NH+]3CCOCC3)C2)ccc1CN1CCCC1,c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1C[NH+]1CCCC1	mol18755	c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
4.6	Baltruschat ChEMBL	0	-1	CC/C=C1/NC(=O)C(c2ccccc2)=C1O	CC/C=C1/NC(=O)C(c2ccccc2)=C1[O-]	mol18756	CC/C=C1/NC(=O)C(c2ccccc2)=C1O
6.4	Baltruschat ChEMBL	0	-1	O=C1C=C(O)CN1	O=C1C=C([O-])CN1	mol18757	O=C1C=C(O)CN1
5.8	Baltruschat ChEMBL	0	-1	O=c1cc(O)c2ccc(Cl)cc2[nH]1	O=c1cc([O-])c2ccc(Cl)cc2[nH]1,O=c1cc(O)c2ccc(Cl)cc2[n-]1	mol18758	O=c1cc(O)c2ccc(Cl)cc2[nH]1
7.6	Baltruschat ChEMBL	1	0	NC1=N[C@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)C2=NCCCN12,NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12,NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CCCN12	NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12	mol18796	NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
5.3	Baltruschat ChEMBL	2	1	COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F	COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F	mol18797	COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
6.8	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)C[NH+]=C32)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CC(F)(F)CN=C32)cc1	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1	mol18798	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1
6.1	Baltruschat ChEMBL	1	0	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CC(F)(F)CN12,NC1=[NH+][C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN21,NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cnc[nH+]c3)c2)C2=NCC(F)(F)CN12	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12	mol18799	NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12
5.9	Baltruschat ChEMBL	1	0	COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1,COc1ccc(F)c(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1,COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1	COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1	mol18800	COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1
6.5	Baltruschat ChEMBL	1	0	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=[NH+]CC(F)(F)CN12,NC1=[NH+][C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN21	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12	mol18801	NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(OCCCF)c2)C2=NCC(F)(F)CN12
2.4	Baltruschat ChEMBL	1	0	CCNC(=O)c1cc(OC)[nH+]c(N(C)C)n1,CCNC(=O)c1cc(OC)nc(N(C)C)[nH+]1,CCNC(=O)c1cc(OC)nc([NH+](C)C)n1	CCNC(=O)c1cc(OC)nc(N(C)C)n1	mol18802	CCNC(=O)c1cc(OC)nc(N(C)C)n1
3.8	Baltruschat ChEMBL	1	0	CCNC(=O)c1cc([NH+](C)C)nc(OC)n1,CCNC(=O)c1cc(N(C)C)[nH+]c(OC)n1,CCNC(=O)c1cc(N(C)C)nc(OC)[nH+]1	CCNC(=O)c1cc(N(C)C)nc(OC)n1	mol18803	CCNC(=O)c1cc(N(C)C)nc(OC)n1
2.9	Baltruschat ChEMBL	1	0	CCNC(=O)c1nc(OC)cc(N(C)C)[nH+]1,CCNC(=O)c1nc(OC)cc([NH+](C)C)n1,CCNC(=O)c1nc(N(C)C)cc(OC)[nH+]1	CCNC(=O)c1nc(OC)cc(N(C)C)n1	mol18804	CCNC(=O)c1nc(OC)cc(N(C)C)n1
8.9	Baltruschat ChEMBL	0	-1	CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C	CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C	mol18805	CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
7.8	Baltruschat ChEMBL	0	-1	CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C	CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)[N-]S(=O)(=O)c2ccccc2)ccc1OC(C)C	mol18806	CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
8.3	Baltruschat ChEMBL	1	0	CC(C)C[C@H]([NH3+])C(=O)NCCCS(=O)(=O)Oc1ccc(S(N)(=O)=O)cc1,CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(S([NH3+])(=O)=O)cc1	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(S(N)(=O)=O)cc1	mol18807	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(S(N)(=O)=O)cc1
8.9	Baltruschat ChEMBL	1	0	CC(C)C[C@H]([NH3+])C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1	mol18808	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
9.6	Baltruschat ChEMBL	1	0	CC(C)C[C@H]([NH3+])C(=O)NCCCS(=O)(=O)Oc1ccc(Cl)cc1	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(Cl)cc1	mol18809	CC(C)C[C@H](N)C(=O)NCCCS(=O)(=O)Oc1ccc(Cl)cc1
10.9	Baltruschat ChEMBL	0	-1	Cc1ccc2cccc(OS(=O)(=O)CCCNC(=O)[C@@H](N)CC(C)C)c2n1	Cc1ccc2cccc(OS(=O)(=O)CCC[N-]C(=O)[C@@H](N)CC(C)C)c2n1	mol18810	Cc1ccc2cccc(OS(=O)(=O)CCCNC(=O)[C@@H](N)CC(C)C)c2n1
7.2	Baltruschat ChEMBL	2	1	N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	N[C@@H](CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18811	N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.1	Baltruschat ChEMBL	2	1	N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	N[C@@H](CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18811	N[C@@H](Cc1ccccc1)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.0	Baltruschat ChEMBL	2	1	C[C@H](N)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	C[C@H](N)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18812	C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
6.6	Baltruschat ChEMBL	2	1	C[C@H](N)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	C[C@H](N)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18812	C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.8	Baltruschat ChEMBL	1	0	C[C@H](N)C(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18812	C[C@H](N)C(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.2	Baltruschat ChEMBL	2	1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.0	Baltruschat ChEMBL	2	1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.7	Baltruschat ChEMBL	2	1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
6.6	Baltruschat ChEMBL	2	1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18814	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.3	Baltruschat ChEMBL	2	1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18814	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
6.7	Baltruschat ChEMBL	2	1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18814	N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.3	Baltruschat ChEMBL	2	1	C[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18815	C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.4	Baltruschat ChEMBL	2	1	C[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,C[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,C[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18815	C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.8	Baltruschat ChEMBL	1	0	O=C(/C=[NH+]/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1,O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/[O-])c1ccc(OCC2CC[NH+](Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/O)c1ccc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1	O=C(/C=N/[O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/[O-])c1ccc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1,O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1	mol18816	O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1
7.6	Baltruschat ChEMBL	1	0	O=C(/C=N/O)c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1,O=C(/C=N/[O-])c1c[nH+]c(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/[O-])c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O=C(/C=[NH+]/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1	O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1,O=C(/C=N/[O-])c1cnc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O=C(/C=N/[O-])c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1	mol18817	O=C(/C=N/O)c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1
11.2	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1ccc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1,[O-]/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,O/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1	[O-]/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1	mol18818	O/N=C/c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1
10.7	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1cnc(OCC2CCN(Cc3ccccc3)CC2)[nH+]c1,[O-]/N=C/c1cnc(OCC2CC[NH+](Cc3ccccc3)CC2)nc1,O/N=C/c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1	[O-]/N=C/c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1	mol18819	O/N=C/c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1
5.3	Baltruschat ChEMBL	1	0	CNC(=O)C[NH+](C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1	CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1	mol18821	CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
4.7	Baltruschat ChEMBL	1	0	C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2nc(O)[nH][nH+]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2nc([O-])[nH][nH+]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)[nH+]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2n[nH]c([O-])n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2nc([O-])[nH][nH+]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol18822	C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2n[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
6.2	Baltruschat ChEMBL	1	0	C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2c[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2c[nH]c(O)[nH+]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](O[C@H]1CC[C@@H]([NH+](C)Cc2c[nH]c([O-])n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2c[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol18823	C[C@@H](O[C@H]1CC[C@@H](N(C)Cc2c[nH]c(O)n2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
6.6	Baltruschat ChEMBL	1	0	NC(=O)C[NH2+][C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	NC(=O)CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	mol18824	NC(=O)CNC1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
5.3	Baltruschat ChEMBL	1	0	C[C@@H](O[C@H]1CC[C@@H]([NH+](C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	C[C@@H](O[C@H]1CC[C@@H](N(C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol18825	C[C@@H](O[C@H]1CC[C@@H](N(C)CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
5.8	Baltruschat ChEMBL	1	0	C[NH+](CC(N)=O)[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	CN(CC(N)=O)[C@H]1CC[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1	mol18826	CN(CC(N)=O)C1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
7.65	Baltruschat ChEMBL	1	0	CO/[NH+]=C(\C#N)C1=CCCN(C)C1,CO/N=C(\C#N)C1=CCC[NH+](C)C1	CO/N=C(\C#N)C1=CCCN(C)C1	mol18860	CO/N=C(\C#N)C1=CCCN(C)C1
8.96	Baltruschat ChEMBL	1	0	CO/N=C(\C#N)[C@H]1C[NH+]2CCC1CC2,CO/[NH+]=C(\C#N)[C@H]1CN2CCC1CC2	CO/N=C(\C#N)[C@H]1CN2CCC1CC2	mol18861	CO/N=C(\C#N)C1CN2CCC1CC2
7.39	Baltruschat ChEMBL	1	0	CO/[NH+]=C(\F)C1=CCCN(C)C1,CO/N=C(\F)C1=CCC[NH+](C)C1	CO/N=C(\F)C1=CCCN(C)C1	mol18862	CO/N=C(\F)C1=CCCN(C)C1
8.6	Baltruschat ChEMBL	1	0	CO/[NH+]=C(\C#N)C1=CCCNC1,CO/N=C(\C#N)C1=CCC[NH2+]C1	CO/N=C(\C#N)C1=CCCNC1	mol18863	CO/N=C(\C#N)C1=CCCNC1
8.21	Baltruschat ChEMBL	1	0	CO/N=C/C1=CCC[NH+](C)C1,CO/[NH+]=C/C1=CCCN(C)C1	CO/N=C/C1=CCCN(C)C1	mol18864	CO/N=C/C1=CCCN(C)C1
9.18	Baltruschat ChEMBL	1	0	CO/N=C/C1=CCC[NH2+]C1,CO/[NH+]=C/C1=CCCNC1	CO/N=C/C1=CCCNC1	mol18865	CO/N=C/C1=CCCNC1
8.8	Baltruschat ChEMBL	1	0	Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)[nH+]cc2F)n1C(C)C,Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C,Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)c(F)c3)ncc2F)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C	mol18866	Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C
8.6	Baltruschat ChEMBL	1	0	Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)[nH+]cc2F)n1C(C)C,Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C,Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)ncc2F)n1C(C)C,Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C	mol18867	Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C
7.4	Baltruschat ChEMBL	1	0	Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)[nH+]cc2F)n1C(C)C,Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C	mol18868	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C
8.1	Baltruschat ChEMBL	1	0	Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC[NH+](C)CC4)cc3)ncc2F)n1C(C)C,Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)[nH+]cc2F)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C	mol18869	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C
7.0	Baltruschat ChEMBL	1	0	Cc1ncc(-c2cc[nH+]c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C,Cc1ncc(-c2ccnc([NH2+]c3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C,Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)n2)n1C(C)C,Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)[nH+]2)n1C(C)C,Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C	Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C	mol18870	Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C
6.9	Baltruschat ChEMBL	1	0	Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)[nH+]cc2F)n1C(C)C,Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)ncc2F)n1C(C)C,Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C,Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C	mol18871	Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C
9.22	Baltruschat ChEMBL	0	-1	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	CC(=O)/C=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	mol18882	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
9.26	Baltruschat ChEMBL	0	-1	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	CC(=O)/C=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	mol18882	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
8.73	Baltruschat ChEMBL	0	-1	COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	COc1cc(/C=C/C([O-])=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol18883	COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
8.75	Baltruschat ChEMBL	0	-1	COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	COc1cc(/C=C/C([O-])=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol18883	COc1cc(/C=C/C(O)=C/C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
8.03	Baltruschat ChEMBL	0	-1	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([O-])c1,CC(=O)/C=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	mol18884	CC(=O)/C=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
7.5	Baltruschat ChEMBL	1	0	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)[C@]1(CCCOC1)[NH2+]CC3	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)[C@]1(CCCOC1)NCC3	mol18885	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCCOC1)NCC3
7.5	Baltruschat ChEMBL	1	0	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)[C@@]1(CCOC1)[NH2+]CC3	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)[C@@]1(CCOC1)NCC3	mol18886	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOC1)NCC3
7.4	Baltruschat ChEMBL	1	0	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)[NH2+]CC3	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3	mol18887	O=S(=O)(c1cccc(F)c1)c1ccc2c3c(oc2c1)C1(CCOCC1)NCC3
7.5	Baltruschat ChEMBL	1	0	COC[C@]1(C)[NH2+]CCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	COC[C@]1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	mol18888	COCC1(C)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
6.2	Baltruschat ChEMBL	1	0	C[C@@]1(C(F)F)[NH2+]CCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	C[C@@]1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	mol18889	CC1(C(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
5.7	Baltruschat ChEMBL	1	0	C[C@@]1(C(F)(F)F)[NH2+]CCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	C[C@@]1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21	mol18890	CC1(C(F)(F)F)NCCc2c1oc1cc(S(=O)(=O)c3cccc(F)c3)ccc21
9.2	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCNc2c3ccccc3[nH+]c3ccccc23)n1,O=[N+]([O-])c1ncn(CCCNc2c3ccccc3nc3ccccc23)[nH+]1,O=[N+]([O-])c1ncn(CCC[NH2+]c2c3ccccc3nc3ccccc23)n1,O=[N+]([O-])c1nn(CCCNc2c3ccccc3nc3ccccc23)c[nH+]1	O=[N+]([O-])c1ncn(CCCNc2c3ccccc3nc3ccccc23)n1	mol18891	O=[N+]([O-])c1ncn(CCCNc2c3ccccc3nc3ccccc23)n1
8.84	Baltruschat ChEMBL	1	0	COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3c[nH+]c([N+](=O)[O-])n3)c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1,COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])[nH+]3)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCn3cnc([N+](=O)[O-])n3)c2c1	COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1	mol18892	COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1
5.06	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)[nH+]c2ccccc12,O=[N+]([O-])c1[nH+]ccn1CCCNc1nc(-c2ccccc2)nc2ccccc12,O=[N+]([O-])c1nccn1CCC[NH2+]c1nc(-c2ccccc2)nc2ccccc12,O=[N+]([O-])c1nccn1CCCNc1[nH+]c(-c2ccccc2)nc2ccccc12	O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)nc2ccccc12	mol18893	O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)nc2ccccc12
7.31	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)[nH+]1,O=[N+]([O-])c1ncn(CCC[NH2+]c2ccnc3cc(Cl)ccc23)n1,O=[N+]([O-])c1ncn(CCCNc2cc[nH+]c3cc(Cl)ccc23)n1,O=[N+]([O-])c1nn(CCCNc2ccnc3cc(Cl)ccc23)c[nH+]1	O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1	mol18894	O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1
7.31	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cc(Cl)ccc23)n1,O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cc(Cl)ccc23)n1,O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)[nH+]1,O=[N+]([O-])c1nn(CCCCNc2ccnc3cc(Cl)ccc23)c[nH+]1	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)n1	mol18895	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(Cl)ccc23)n1
7.53	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cc(C(F)(F)F)ccc23)n1,O=[N+]([O-])c1nn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)c[nH+]1,O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cc(C(F)(F)F)ccc23)n1,O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)[nH+]1	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1	mol18896	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cc(C(F)(F)F)ccc23)n1
5.06	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)[nH+]c3ccccc23)n1,O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)[nH+]1,O=[N+]([O-])c1nn(CCCNc2nc(-c3ccccc3)nc3ccccc23)c[nH+]1,O=[N+]([O-])c1ncn(CCC[NH2+]c2nc(-c3ccccc3)nc3ccccc23)n1,O=[N+]([O-])c1ncn(CCCNc2[nH+]c(-c3ccccc3)nc3ccccc23)n1	O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)n1	mol18897	O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)n1
5.06	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCC[NH2+]c2nc(-c3ccccc3)nc3ccccc23)n1,O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)[nH+]1,O=[N+]([O-])c1ncn(CCCCNc2[nH+]c(-c3ccccc3)nc3ccccc23)n1,O=[N+]([O-])c1nn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)c[nH+]1,O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)[nH+]c3ccccc23)n1	O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)n1	mol18898	O=[N+]([O-])c1ncn(CCCCNc2nc(-c3ccccc3)nc3ccccc23)n1
6.81	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCC[NH2+]c2ccnc3cccnc23)n1,O=[N+]([O-])c1ncn(CCCNc2cc[nH+]c3cccnc23)n1,O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)[nH+]1,O=[N+]([O-])c1ncn(CCCNc2ccnc3ccc[nH+]c23)n1,O=[N+]([O-])c1nn(CCCNc2ccnc3cccnc23)c[nH+]1	O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)n1	mol18899	O=[N+]([O-])c1ncn(CCCNc2ccnc3cccnc23)n1
6.81	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)[nH+]1,O=[N+]([O-])c1ncn(CCCCNc2ccnc3ccc[nH+]c23)n1,O=[N+]([O-])c1nn(CCCCNc2ccnc3cccnc23)c[nH+]1,O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cccnc23)n1,O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cccnc23)n1	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)n1	mol18900	O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)n1
9.44	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCC[NH2+]Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH+]1,O=[N+]([O-])c1nn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c[nH+]1	O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	mol18901	O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
8.76	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCNCc2ccc3ccc(Cl)cc3n2)[nH+]1,O=[N+]([O-])c1nn(CCCNCc2ccc3ccc(Cl)cc3n2)c[nH+]1,O=[N+]([O-])c1ncn(CCC[NH2+]Cc2ccc3ccc(Cl)cc3n2)n1,O=[N+]([O-])c1ncn(CCCNCc2ccc3ccc(Cl)cc3[nH+]2)n1	O=[N+]([O-])c1ncn(CCCNCc2ccc3ccc(Cl)cc3n2)n1	mol18902	O=[N+]([O-])c1ncn(CCCNCc2ccc3ccc(Cl)cc3n2)n1
6.87	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCC[NH+](Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)n1,O=[N+]([O-])c1ncn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3[nH+]2)n1,O=[N+]([O-])c1ncn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)[nH+]1,O=[N+]([O-])c1nn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)c[nH+]1	O=[N+]([O-])c1ncn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)n1	mol18903	O=[N+]([O-])c1ncn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)n1
6.87	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3[nH+]2)n1,O=[N+]([O-])c1nn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)c[nH+]1,O=[N+]([O-])c1ncn(CCC[NH+](Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)n1,O=[N+]([O-])c1ncn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)[nH+]1	O=[N+]([O-])c1ncn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)n1	mol18904	O=[N+]([O-])c1ncn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)n1
9.65	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)[nH+]1,O=[N+]([O-])c1nn(CCCNCc2ccc(C(F)(F)F)cc2)c[nH+]1,O=[N+]([O-])c1ncn(CCC[NH2+]Cc2ccc(C(F)(F)F)cc2)n1	O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1	mol18905	O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1
8.79	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1nn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)c[nH+]1,O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)[nH+]1,O=[N+]([O-])c1ncn(CCC[NH+](Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1	O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1	mol18906	O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1
8.33	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1nn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c[nH+]1,O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)[nH+]1,O=[N+]([O-])c1ncn(CCCN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)n1,O=[N+]([O-])c1ncn(CCC[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1	O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1	mol18907	O=[N+]([O-])c1ncn(CCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
8.52	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCC[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1,O=[N+]([O-])c1nn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c[nH+]1,O=[N+]([O-])c1ncn(CCCCN2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)n1,O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)[nH+]1	O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1	mol18908	O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
7.85	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCCN2CC[NH+](c3ccc(C(F)(F)F)cc3)CC2)n1,O=[N+]([O-])c1nn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c[nH+]1,O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)[nH+]1,O=[N+]([O-])c1ncn(CCC[NH+]2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1	O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1	mol18909	O=[N+]([O-])c1ncn(CCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
5.6	Baltruschat ChEMBL	0	-1	CCCCCCCC[C@@H]1CCC(=O)N1CCCCCCC(=O)O	CCCCCCCC[C@@H]1CCC(=O)N1CCCCCCC(=O)[O-]	mol18910	CCCCCCCCC1CCC(=O)N1CCCCCCC(=O)O
6.1	Baltruschat ChEMBL	0	-1	CCCCCCCCc1c[nH]c(=O)n1CCCCCCC(=O)O	CCCCCCCCc1c[n-]c(=O)n1CCCCCCC(=O)O,CCCCCCCCc1c[nH]c(=O)n1CCCCCCC(=O)[O-]	mol18911	CCCCCCCCc1c[nH]c(=O)n1CCCCCCC(=O)O
5.6	Baltruschat ChEMBL	0	-1	CCCCCCCC[C@H]1C(=O)NC(=O)N1CCCCCCC(=O)O	CCCCCCCC[C@H]1C(=O)NC(=O)N1CCCCCCC(=O)[O-]	mol18912	CCCCCCCCC1C(=O)NC(=O)N1CCCCCCC(=O)O
5.25	Baltruschat ChEMBL	0	-1	CCCCC[C@@H](O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O	CCCCC[C@@H](O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)[O-]	mol18913	CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O
7.4	Baltruschat ChEMBL	1	0	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CC[NH2+]C[C@H]5F)c4n3)cnc2c1,COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4[nH+]3)cnc2c1,COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)c[nH+]c2c1	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1	mol18914	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
7.5	Baltruschat ChEMBL	1	0	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4[nH+]3)cnc2c1,COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)c[nH+]c2c1,COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CC[NH2+]C[C@@H]5F)c4n3)cnc2c1	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1	mol18915	COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
9.3	Baltruschat ChEMBL	1	0	COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)c[nH+]c2c1,COCCOc1ccn2c(-c3ccc4cccc(OC5CC[NH2+]CC5)c4n3)cnc2c1,COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4[nH+]3)cnc2c1	COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1	mol18916	COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
2.39	Baltruschat ChEMBL	1	0	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c([NH3+])c2)c(OC)c1,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2c[nH+]c(OC)c(N)c2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1	mol18917	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(N)c2)c(OC)c1
4.67	Baltruschat ChEMBL	1	0	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([NH3+])n2)c(OC)c1,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)[nH+]2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1	mol18918	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)n2)c(OC)c1
7.28	Baltruschat ChEMBL	0	-1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c([N-]S(C)(=O)=O)n2)c(OC)c1	mol18919	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NS(C)(=O)=O)n2)c(OC)c1
7.66	Baltruschat ChEMBL	0	-1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NS(C)(=O)=O)c2)c(OC)c1	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c([N-]S(C)(=O)=O)c2)c(OC)c1	mol18920	COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NS(C)(=O)=O)c2)c(OC)c1
5.8	Baltruschat ChEMBL	1	0	Cc1c[nH]c2c(Nc3cccc(Cl)c3)[nH+]cc(C(=O)N3CCOCC3)c12,Cc1c[nH]c2c([NH2+]c3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12	Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12	mol18921	Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
6.1	Baltruschat ChEMBL	1	0	Cn1ccc2c([NH2+]c3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21,Cn1ccc2c(Nc3cccc(Cl)c3)[nH+]cc(C(=O)N3CCOCC3)c21	Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21	mol18922	Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
10.7	Baltruschat ChEMBL	0	-1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS([NH-])(=O)=O)OC(C)(C)O[C@@H]23)O1,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C[N-]S(N)(=O)=O)OC(C)(C)O[C@@H]23)O1	mol18923	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
8.7	Baltruschat ChEMBL	0	-1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@@H]23)O1	mol18924	CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
10.84	Baltruschat ChEMBL	0	-1	N=C(N)N1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	[N-]=C(N)N1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	mol18925	N=C(N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
11.6	Baltruschat ChEMBL	0	-1	N=C(N)N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	[N-]=C(N)N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	mol18926	N=C(N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
10.74	Baltruschat ChEMBL	1	0	CC(=[NH2+])N1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	CC(=N)N1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	mol18927	CC(=N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
10.92	Baltruschat ChEMBL	1	0	CC(=[NH2+])N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	CC(=N)N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	mol18928	CC(=N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
10.33	Baltruschat ChEMBL	1	0	[NH2+]=CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	N=CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	mol18929	N=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
9.78	Baltruschat ChEMBL	1	0	[NH2+]=CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	N=CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol18930	N=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
7.09	Baltruschat ChEMBL	1	0	O=C(O[C@@H]1C[C@@H]2[NH2+][C@H](C1)[C@@H]1O[C@@H]12)[C@H](CO)c1ccccc1	O=C(O[C@@H]1C[C@@H]2N[C@H](C1)[C@@H]1O[C@@H]12)[C@H](CO)c1ccccc1	mol18931	O=C(O[C@@H]1C[C@@H]2N[C@H](C1)[C@@H]1O[C@@H]12)[C@H](CO)c1ccccc1
8.05	Baltruschat ChEMBL	1	0	C[C@H](OC[n+]1ccn(C)c1/C=N/O)C1CCCCC1	C[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C1CCCCC1	mol18932	CC(OC[n+]1ccn(C)c1/C=N/O)C1CCCCC1
8.06	Baltruschat ChEMBL	1	0	CC(C)CCOC[n+]1ccn(C)c1/C=N/O	CC(C)CCOC[n+]1ccn(C)c1/C=N/[O-]	mol18933	CC(C)CCOC[n+]1ccn(C)c1/C=N/O
8.01	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCCCC2)c1/C=N/O	Cn1cc[n+](COC2CCCCC2)c1/C=N/[O-]	mol18934	Cn1cc[n+](COC2CCCCC2)c1/C=N/O
7.56	Baltruschat ChEMBL	2	1	Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O,Cn1cc[n+](COC[n+]2ccccc2/C=[NH+]/O)c1/C=N/[O-],Cn1cc[n+](COC[n+]2ccccc2/C=N/[O-])c1/C=[NH+]/O	Cn1cc[n+](COC[n+]2ccccc2/C=N/[O-])c1/C=N/O,Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/[O-]	mol18935	Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O
7.97	Baltruschat ChEMBL	1	0	CC[C@@H](C)[C@@H](C)OC[n+]1ccn(C)c1/C=N/O	CC[C@@H](C)[C@@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol18936	CCC(C)C(C)OC[n+]1ccn(C)c1/C=N/O
8.02	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC(C)(C)C(C)(C)C)c1/C=N/O	Cn1cc[n+](COC(C)(C)C(C)(C)C)c1/C=N/[O-]	mol18937	Cn1cc[n+](COC(C)(C)C(C)(C)C)c1/C=N/O
8.01	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCC2CC2)c1/C=N/O	Cn1cc[n+](COCC2CC2)c1/C=N/[O-]	mol18938	Cn1cc[n+](COCC2CC2)c1/C=N/O
7.97	Baltruschat ChEMBL	1	0	CCC[C@H](OC[n+]1ccn(C)c1/C=N/O)C1CCCC1	CCC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C1CCCC1	mol18939	CCCC(OC[n+]1ccn(C)c1/C=N/O)C1CCCC1
8.24	Baltruschat ChEMBL	1	0	CC[C@@H](C)C(=O)OC[n+]1ccn(C)c1/C=N/O	CC[C@@H](C)C(=O)OC[n+]1ccn(C)c1/C=N/[O-]	mol18940	CCC(C)C(=O)OC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCCCCCCCCCC2)c1/C=N/O	Cn1cc[n+](COC2CCCCCCCCCCC2)c1/C=N/[O-]	mol18941	Cn1cc[n+](COC2CCCCCCCCCCC2)c1/C=N/O
8.0	Baltruschat ChEMBL	1	0	C[C@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O	C[C@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/[O-]	mol18942	CC(CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O
7.33	Baltruschat ChEMBL	1	0	COC[n+]1c(/C=N/O)n(C)c2ccccc21	COC[n+]1c(/C=N/[O-])n(C)c2ccccc21	mol18943	COC[n+]1c(/C=N/O)n(C)c2ccccc21
8.3	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC(=O)C(C)(C)C)c1/C=N/O	Cn1cc[n+](COC(=O)C(C)(C)C)c1/C=N/[O-]	mol18944	Cn1cc[n+](COC(=O)C(C)(C)C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCCCCCC2)c1/C=N/O	Cn1cc[n+](COC2CCCCCCC2)c1/C=N/[O-]	mol18945	Cn1cc[n+](COC2CCCCCCC2)c1/C=N/O
8.13	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC[C@H]2CCCc3ccccc32)c1/C=N/O	Cn1cc[n+](COC[C@H]2CCCc3ccccc32)c1/C=N/[O-]	mol18946	Cn1cc[n+](COCC2CCCc3ccccc32)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCC2)c1/C=N/O	Cn1cc[n+](COC2CCC2)c1/C=N/[O-]	mol18947	Cn1cc[n+](COC2CCC2)c1/C=N/O
7.71	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/[O-]	Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/[O-])c1/C=N/[O-]	mol18948	Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O
8.02	Baltruschat ChEMBL	1	0	Cn1cc[n+](CCCC[n+]2ccn(C)c2/C=N/O)c1/C=N/[O-]	Cn1cc[n+](CCCC[n+]2ccn(C)c2/C=N/[O-])c1/C=N/[O-]	mol18949	Cn1cc[n+](CCCC[n+]2ccn(C)c2/C=N/O)c1/C=N/O
8.02	Baltruschat ChEMBL	1	0	[O-]/N=C/c1cccc[n+]1COCCOC[n+]1ccccc1/C=N\O	[O-]/N=C\c1cccc[n+]1COCCOC[n+]1ccccc1/C=N/[O-]	mol18950	O/N=C\c1cccc[n+]1COCCOC[n+]1ccccc1/C=N/O
8.04	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCCC2)c1/C=N/O	Cn1cc[n+](COC2CCCC2)c1/C=N/[O-]	mol18951	Cn1cc[n+](COC2CCCC2)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCC2CCCCC2)c1/C=N/O	Cn1cc[n+](COCC2CCCCC2)c1/C=N/[O-]	mol18952	Cn1cc[n+](COCC2CCCCC2)c1/C=N/O
8.13	Baltruschat ChEMBL	1	0	CCCC(=O)OC[n+]1ccn(C)c1/C=N/O	CCCC(=O)OC[n+]1ccn(C)c1/C=N/[O-]	mol18953	CCCC(=O)OC[n+]1ccn(C)c1/C=N/O
8.07	Baltruschat ChEMBL	1	0	CCOC[n+]1ccn(C)c1/C=N/O	CCOC[n+]1ccn(C)c1/C=N/[O-]	mol18954	CCOC[n+]1ccn(C)c1/C=N/O
8.21	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC(=O)c2ccc3ccccc3c2)c1/C=N/O	Cn1cc[n+](COC(=O)c2ccc3ccccc3c2)c1/C=N/[O-]	mol18955	Cn1cc[n+](COC(=O)c2ccc3ccccc3c2)c1/C=N/O
7.54	Baltruschat ChEMBL	1	0	Cn1c(/C=N/O)[n+](C)c2ccccc21	Cn1c(/C=N/[O-])[n+](C)c2ccccc21	mol18956	Cn1c(/C=N/O)[n+](C)c2ccccc21
8.03	Baltruschat ChEMBL	1	0	CCCCCCOC[n+]1ccn(C)c1/C=N/O	CCCCCCOC[n+]1ccn(C)c1/C=N/[O-]	mol18957	CCCCCCOC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC2CCCCCC2)c1/C=N/O	Cn1cc[n+](COC2CCCCCC2)c1/C=N/[O-]	mol18958	Cn1cc[n+](COC2CCCCCC2)c1/C=N/O
7.97	Baltruschat ChEMBL	1	0	CCC[C@H](CC)OC[n+]1ccn(C)c1/C=N/O	CCC[C@H](CC)OC[n+]1ccn(C)c1/C=N/[O-]	mol18959	CCCC(CC)OC[n+]1ccn(C)c1/C=N/O
8.13	Baltruschat ChEMBL	1	0	Cn1cc[n+](CCC[n+]2ccn(C)c2/C=N/O)c1/C=N/[O-]	Cn1cc[n+](CCC[n+]2ccn(C)c2/C=N/[O-])c1/C=N/[O-]	mol18960	Cn1cc[n+](CCC[n+]2ccn(C)c2/C=N/O)c1/C=N/O
8.02	Baltruschat ChEMBL	1	0	CCC[C@@H](C)OC[n+]1ccn(C)c1/C=N/O	CCC[C@@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol18961	CCCC(C)OC[n+]1ccn(C)c1/C=N/O
7.94	Baltruschat ChEMBL	1	0	CC[C@@H](OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C	CC[C@@H](OC[n+]1ccn(C)c1/C=N/[O-])C(C)(C)C	mol18962	CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C
5.13	Baltruschat ChEMBL	1	0	CC(C)N(/C=[NH+]\c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1)C(C)C,CC(C)N(/C=N\c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)[nH+]1)C(C)C	CC(C)N(/C=N\c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1)C(C)C	mol18963	CC(C)N(/C=N\c1ccn(C2CC(F)C(CO)O2)c(=O)n1)C(C)C
5.28	Baltruschat ChEMBL	1	0	CC(C)N(/C=[NH+]\c1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1)C(C)C,CC(C)N(/C=N\c1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)[nH+]1)C(C)C	CC(C)N(/C=N\c1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1)C(C)C	mol18964	CC(C)N(/C=N\c1ccn(C2CCC(CO)O2)c(=O)n1)C(C)C
4.22	Baltruschat ChEMBL	1	0	[NH3+]c1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)[nH+]1	Nc1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1	mol18965	Nc1ccn(C2CC(F)C(CO)O2)c(=O)n1
4.42	Baltruschat ChEMBL	1	0	[NH3+]c1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)[nH+]1	Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1	mol18966	Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
7.3	Baltruschat ChEMBL	2	1	N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)[nH+]c(F)c2F)cc1	mol18967	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
8.2	Baltruschat ChEMBL	1	0	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)[nH+]cnc2c1,COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)nc[nH+]c2c1,COc1cc(OC2CCN(C)CC2)c2c([NH2+]c3c(Cl)ccc4c3OCO4)ncnc2c1,COc1cc(OC2CC[NH+](C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1	mol18968	COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
9.5	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1Nc1ncnc3cc(OCCC[NH+]4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2	Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2	mol18969	Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
6.4	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1ncnc3cc(OCCc4cc[nH+]cc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2	Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2	mol18970	Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2
6.5	Baltruschat ChEMBL	1	0	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc([NH2+]c3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCCN2CCOCC2)cc2[nH+]cnc(Nc3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCCN2CCOCC2)cc2nc[nH+]c(Nc3c(Cl)ccc4c3OCO4)c12,CC(C)Oc1cc(OCC[NH+]2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12	mol18971	CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
7.98	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	mol18972	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
4.34	AttenGpKa training set	2	1	C[NH+]1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]c[nH+]c3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CC[NH+](CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	mol18972	CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
9.0	Baltruschat ChEMBL	1	0	COc1ccc(Cl)c(Nc2[nH+]cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc23)c1,COc1ccc(Cl)c([NH2+]c2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,COc1ccc(Cl)c(Nc2nc[nH+]c3cc(OCC4CCN(C)CC4)c(OC)cc23)c1	COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1	mol18973	COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
4.2	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O	N[C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	mol18974	N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
9.7	Baltruschat ChEMBL	-1	-2	N[C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	mol18974	N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
1.9	Baltruschat ChEMBL	1	0	[NH3+][C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O	[NH3+][C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O	mol18974	N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
4.6	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)[O-],N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)O	N[C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]	mol18975	N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
10.0	Baltruschat ChEMBL	-1	-2	N[C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]	mol18975	N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
2.5	Baltruschat ChEMBL	1	0	[NH3+][C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O	[NH3+][C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)[O-],N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)O	mol18975	N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
4.0	Baltruschat ChEMBL	0	-1	COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-]	COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	mol18976	COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
9.7	Baltruschat ChEMBL	-1	-2	COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)[O-]	mol18976	COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
2.1	Baltruschat ChEMBL	1	0	COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)O	COC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-]	mol18976	COC[C@@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
4.3	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C(=O)O)[C@H]1C[C@H]1C(=O)[O-],N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)O	N[C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)[O-]	mol18977	N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O
10.0	Baltruschat ChEMBL	-1	-2	N[C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)[O-]	mol18977	N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O
2.1	Baltruschat ChEMBL	1	0	[NH3+][C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O	[NH3+][C@H](C(=O)O)[C@H]1C[C@H]1C(=O)[O-],N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)O	mol18977	N[C@H](C(=O)O)[C@H]1C[C@H]1C(=O)O
4.2	Baltruschat ChEMBL	0	-1	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
3.8	Baltruschat ChEMBL	0	-1	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
10.2	Baltruschat ChEMBL	-1	-2	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)[O-]	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
9.3	Baltruschat ChEMBL	-1	-2	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)O	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H](N)C(=O)[O-]	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
2.3	Baltruschat ChEMBL	1	0	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)O	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
2.1	Baltruschat ChEMBL	1	0	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)O	COC[C@H]1[C@H](C(=O)[O-])[C@H]1[C@H]([NH3+])C(=O)O,COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O	mol18978	COC[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
3.6	Baltruschat ChEMBL	1	0	[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O	[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)[O-],N[C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O	mol18979	N[C@H](CC1OC(=O)NC1=O)C(=O)O
9.0	Baltruschat ChEMBL	-1	-2	N[C@H](C[C@@H]1OC(=O)NC1=O)C(=O)[O-]	N[C@H](C[c-]1oc(=O)[nH]c1=O)C(=O)[O-],N[C@H](C[c-]1oc(=O)[n-]c1=O)C(=O)O,N[C@H](C[C@@H]1OC(=O)[N-]C1=O)C(=O)[O-]	mol18979	N[C@H](CC1OC(=O)NC1=O)C(=O)O
1.8	Baltruschat ChEMBL	1	0	[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O	[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)[O-],N[C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O	mol18979	N[C@H](CC1OC(=O)NC1=O)C(=O)O
4.2	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)O,N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)[O-],N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)[O-]	mol18980	N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O
9.5	Baltruschat ChEMBL	-1	-2	N[C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)[O-],N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)[O-]	mol18980	N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O
2.2	Baltruschat ChEMBL	1	0	[NH3+][C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O	[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)O,N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O,[NH3+][C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)[O-]	mol18980	N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O
4.7	Baltruschat ChEMBL	0	-1	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)O	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)O,COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)[O-]	mol18981	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
9.6	Baltruschat ChEMBL	-1	-2	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)[O-],COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)O,COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)[O-]	COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)[O-]	mol18981	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
2.2	Baltruschat ChEMBL	1	0	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)O	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)[O-],COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)O	mol18981	COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
4.4	Baltruschat ChEMBL	-1	-2	[NH3+][C@H](C(=O)O)[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-],N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-],N[C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O	N[C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-],N[C@H](C(=O)O)[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol18982	N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O
9.5	Baltruschat ChEMBL	-2	-3	N[C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-],N[C@H](C(=O)O)[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	N[C@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol18982	N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O
2.0	Baltruschat ChEMBL	1	0	[NH3+][C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O	[NH3+][C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-],[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O,N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O	mol18982	N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O
5.1	Baltruschat ChEMBL	0	-1	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)[O-],COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)O	COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)[O-],COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)[O-]	mol18983	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
10.1	Baltruschat ChEMBL	-1	-2	COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)[O-],COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)[O-]	COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)[O-]	mol18983	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
2.0	Baltruschat ChEMBL	1	0	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)O	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)[O-],COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,COC[C@@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)O	mol18983	COC[C@@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O
11.69	Baltruschat ChEMBL	0	-1	""	""	mol18984	CN1C[C@H]2CN(C)C[C@H](C1)[C@@]2(O)c1ccccc1
11.03	Baltruschat ChEMBL	1	0	CCC(=O)O[C@@]1(c2ccccc2)[C@@H]2CN(C)C[C@H]1C[NH+](C)C2	CCC(=O)O[C@]1(c2ccccc2)[C@H]2CN(C)C[C@@H]1CN(C)C2	mol18985	CCC(=O)OC1(c2ccccc2)C2CN(C)CC1CN(C)C2
11.73	Baltruschat ChEMBL	1	0	CO[C@]1(c2ccccc2)[C@@H]2CN(C)C[C@H]1C[NH+](C)C2	CO[C@]1(c2ccccc2)[C@H]2CN(C)C[C@@H]1CN(C)C2	mol18986	COC1(c2ccccc2)C2CN(C)CC1CN(C)C2
8.0	Baltruschat ChEMBL	1	0	CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)CCC2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2,CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCCOC)CCC2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)CCC2,CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2	mol18987	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2
8.0	Baltruschat ChEMBL	1	0	CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2	mol18988	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
8.0	Baltruschat ChEMBL	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2,CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2	mol18989	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)CO2
8.0	Baltruschat ChEMBL	1	0	CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)CCO2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2,CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCCOC)CCO2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)CCO2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2	mol18990	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCO2
8.0	Baltruschat ChEMBL	1	0	CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2,CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCNC(C)=O)CCC2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2	mol18991	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2
8.0	Baltruschat ChEMBL	1	0	CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2	mol18992	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
8.0	Baltruschat ChEMBL	1	0	CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	mol18993	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
8.0	Baltruschat ChEMBL	1	0	CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	mol18994	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)cc(F)c1)O2
8.0	Baltruschat ChEMBL	1	0	CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2,CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2	mol18995	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(F)(F)F)C(=O)C(C)(c1cc(F)cc(F)c1)O2
8.0	Baltruschat ChEMBL	1	0	CCc1nc(N)nc(N)c1-c1ccc([NH2+]Cc2cc(F)cc(F)c2)cc1,CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,CCc1nc([NH3+])nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,CCc1nc(N)[nH+]c(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1,CCc1nc(N)nc([NH3+])c1-c1ccc(NCc2cc(F)cc(F)c2)cc1	CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1	mol18996	CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1
7.33	Baltruschat ChEMBL	2	1	CN(Cc1ccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1,CN(C)c1ccc(C[NH+](C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1,CN(Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1,CN(Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1,CN(C)c1ccc(C[NH+](C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1,C[NH+](Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1	CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1,CN(Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1,CN(Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1,CN(C)c1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1	mol18997	CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1
9.66	Baltruschat ChEMBL	1	0	CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1,CN(Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1,CN(Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1,CN(C)c1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1	CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1	mol18997	CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1
7.36	Baltruschat ChEMBL	2	1	CN(Cc1ccc([NH+](C)C)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(C)c1ccc(C[NH+](C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1,CN(Cc1ccc(N(C)C)cc1)Cc1cccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1,C[NH+](Cc1ccc([NH+](C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1,CN(C)c1ccc(C[NH+](C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1,CN(Cc1ccc([NH+](C)C)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	CN(Cc1ccc(N(C)C)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(C)c1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1,CN(Cc1ccc([NH+](C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1	mol18998	CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
9.67	Baltruschat ChEMBL	1	0	CN(Cc1ccc(N(C)C)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(C)c1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1,CN(Cc1ccc([NH+](C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1	CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1	mol18998	CN(Cc1ccc(N(C)C)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
7.4	Baltruschat ChEMBL	2	1	C[NH+](Cc1ccc([NH+](C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12,CN(C)c1ccc(C[NH+](C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,CN(C)c1ccc(C[NH+](C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1,CN(Cc1ccc([NH+](C)C)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1C[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc([NH+](C)C)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12	CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc([NH+](C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12,CN(C)c1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12	mol18999	CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
9.71	Baltruschat ChEMBL	1	0	CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc([NH+](C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12,CN(C)c1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12	CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12	mol18999	CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
7.44	Baltruschat ChEMBL	2	1	COc1ccc(CN(C)Cc2ccc(C[NH2+]c3cc[nH+]c4cc(Cl)ccc34)cc2)cc1,COc1ccc(C[NH+](C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1,COc1ccc(C[NH+](C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1	COc1ccc(CN(C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1,COc1ccc(CN(C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1,COc1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1	mol19000	COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1
9.7	Baltruschat ChEMBL	1	0	COc1ccc(CN(C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1,COc1ccc(CN(C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1,COc1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1	COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1	mol19000	COc1ccc(CN(C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1
7.38	Baltruschat ChEMBL	2	1	COc1ccc(CN(C)Cc2cccc(C[NH2+]c3cc[nH+]c4cc(Cl)ccc34)c2)cc1,COc1ccc(C[NH+](C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1,COc1ccc(C[NH+](C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1	COc1ccc(CN(C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1,COc1ccc(CN(C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1,COc1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1	mol19001	COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1
9.67	Baltruschat ChEMBL	1	0	COc1ccc(CN(C)Cc2cccc(C[NH2+]c3ccnc4cc(Cl)ccc34)c2)cc1,COc1ccc(CN(C)Cc2cccc(CNc3cc[nH+]c4cc(Cl)ccc34)c2)cc1,COc1ccc(C[NH+](C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1	COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1	mol19001	COc1ccc(CN(C)Cc2cccc(CNc3ccnc4cc(Cl)ccc34)c2)cc1
7.47	Baltruschat ChEMBL	2	1	COc1ccc(CN(C)Cc2ccccc2C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc(C[NH+](C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc(C[NH+](C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1	COc1ccc(CN(C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1,COc1ccc(CN(C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1	mol19002	COc1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1
9.85	Baltruschat ChEMBL	1	0	COc1ccc(CN(C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1,COc1ccc(CN(C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1	COc1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1	mol19002	COc1ccc(CN(C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1
7.44	Baltruschat ChEMBL	2	1	CN(Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1	CN(Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	mol19003	CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
9.74	Baltruschat ChEMBL	1	0	CN(Cc1ccc(Cl)cc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	mol19003	CN(Cc1ccc(Cl)cc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
7.55	Baltruschat ChEMBL	2	1	C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1,C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	mol19004	CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
9.89	Baltruschat ChEMBL	1	0	CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,C[NH+](Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccc(Cl)cc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1	mol19004	CN(Cc1ccc(Cl)cc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
7.44	Baltruschat ChEMBL	2	1	C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,CN(Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1cc[nH+]c2cc(Cl)ccc12	CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12	mol19005	CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
9.6	Baltruschat ChEMBL	1	0	CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,CN(Cc1ccc(Cl)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,C[NH+](Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12	CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12	mol19005	CN(Cc1ccc(Cl)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
7.56	Baltruschat ChEMBL	2	1	CN(Cc1ccccc1)Cc1ccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccccc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,C[NH+](Cc1ccccc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1	CN(Cc1ccccc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccccc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	mol19006	CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
9.9	Baltruschat ChEMBL	1	0	CN(Cc1ccccc1)Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1,CN(Cc1ccccc1)Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1,C[NH+](Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1	mol19006	CN(Cc1ccccc1)Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1
7.63	Baltruschat ChEMBL	2	1	C[NH+](Cc1ccccc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(Cc1ccccc1)Cc1cccc(C[NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1,C[NH+](Cc1ccccc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	C[NH+](Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccccc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(Cc1ccccc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	mol19007	CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
9.77	Baltruschat ChEMBL	1	0	C[NH+](Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1,CN(Cc1ccccc1)Cc1cccc(CNc2cc[nH+]c3cc(Cl)ccc23)c1,CN(Cc1ccccc1)Cc1cccc(C[NH2+]c2ccnc3cc(Cl)ccc23)c1	CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1	mol19007	CN(Cc1ccccc1)Cc1cccc(CNc2ccnc3cc(Cl)ccc23)c1
7.57	Baltruschat ChEMBL	2	1	C[NH+](Cc1ccccc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12,C[NH+](Cc1ccccc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,CN(Cc1ccccc1)Cc1ccccc1C[NH2+]c1cc[nH+]c2cc(Cl)ccc12	C[NH+](Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12,CN(Cc1ccccc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,CN(Cc1ccccc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12	mol19008	CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
9.85	Baltruschat ChEMBL	1	0	C[NH+](Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12,CN(Cc1ccccc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12,CN(Cc1ccccc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12	CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12	mol19008	CN(Cc1ccccc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12
5.08	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1ccc(NNc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc(N[NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc([NH2+][NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc([NH2+]Nc2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc(N[NH2+]c2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc([NH2+]Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1	CN(C)CCNC(=O)c1ccc([NH2+]Nc2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc(N[NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc(NNc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc(NNc2ccnc3cccc([N+](=O)[O-])c23)cc1	mol19009	CN(C)CCNC(=O)c1ccc(NNc2ccnc3cccc([N+](=O)[O-])c23)cc1
4.1	Baltruschat ChEMBL	1	0	O=C1N=[S@](=O)([NH2+]c2ccccc2)c2ccccc21,O=C1[NH+]=[S@](=O)(Nc2ccccc2)c2ccccc21	O=C1N=[S@](=O)(Nc2ccccc2)c2ccccc21	mol19012	O=C1N=S(=O)(Nc2ccccc2)c2ccccc21
6.9	Baltruschat ChEMBL	0	-1	CCN=[S@]1(=O)NC(=O)c2ccccc21	CCN=[S@]1(=O)[N-]C(=O)c2ccccc21	mol19014	CCN=S1(=O)NC(=O)c2ccccc21
5.7	Baltruschat ChEMBL	1	0	N[S@@]1(=O)=[NH+]C(=O)c2ccccc21,[NH3+][S@@]1(=O)=NC(=O)c2ccccc21	N[S@@]1(=O)=NC(=O)c2ccccc21	mol19015	NS1(=O)=NC(=O)c2ccccc21
11.7	Baltruschat ChEMBL	0	-1	CCNC1=NS(=O)(=O)c2ccccc21	CC[N-]C1=NS(=O)(=O)c2ccccc21	mol19019	CCNC1=NS(=O)(=O)c2ccccc21
11.4	Baltruschat ChEMBL	0	-1	NC1=NS(=O)(=O)c2ccccc21	[NH-]C1=NS(=O)(=O)c2ccccc21	mol19020	NC1=NS(=O)(=O)c2ccccc21
8.79	Baltruschat ChEMBL	1	0	Cc1[nH]c2c(NCc3ccccc3)[nH+]ccc2c1C,Cc1[nH]c2c([NH2+]Cc3ccccc3)nccc2c1C	Cc1[nH]c2c(NCc3ccccc3)nccc2c1C	mol19021	Cc1[nH]c2c(NCc3ccccc3)nccc2c1C
8.63	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1[nH+]ccc2cc[nH]c12,Cc1cccc(C)c1C[NH2+]c1nccc2cc[nH]c12	Cc1cccc(C)c1CNc1nccc2cc[nH]c12	mol19022	Cc1cccc(C)c1CNc1nccc2cc[nH]c12
8.71	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1[nH+]ccc2c(C)c[nH]c12,Cc1cccc(C)c1C[NH2+]c1nccc2c(C)c[nH]c12	Cc1cccc(C)c1CNc1nccc2c(C)c[nH]c12	mol19023	Cc1cccc(C)c1CNc1nccc2c(C)c[nH]c12
9.14	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1[nH+]ccc2c1cc(C)n2C,Cc1cccc(C)c1C[NH2+]c1nccc2c1cc(C)n2C	Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C	mol19024	Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C
5.81	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1cc[nH+]c2c1nc(C)n2C,Cc1cccc(C)c1CNc1ccnc2c1[nH+]c(C)n2C,Cc1cccc(C)c1C[NH2+]c1ccnc2c1nc(C)n2C	Cc1cccc(C)c1CNc1ccnc2c1nc(C)n2C	mol19025	Cc1cccc(C)c1CNc1ccnc2c1nc(C)n2C
7.49	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1[nH+]ccc2c1nc(C)n2C,Cc1cccc(C)c1CNc1nccc2c1[nH+]c(C)n2C,Cc1cccc(C)c1C[NH2+]c1nccc2c1nc(C)n2C	Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C	mol19026	Cc1cccc(C)c1CNc1nccc2c1nc(C)n2C
7.42	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1ccnc2c1cc(C)n2C,Cc1cccc(C)c1CNc1cc[nH+]c2c1cc(C)n2C	Cc1cccc(C)c1CNc1ccnc2c1cc(C)n2C	mol19027	Cc1cccc(C)c1CNc1ccnc2c1cc(C)n2C
7.92	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1nccn2c(C)c(C)cc12,Cc1cccc(C)c1CNc1[nH+]ccn2c(C)c(C)cc12	Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12	mol19028	Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12
6.03	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1cccn2c(C)ncc12,Cc1cccc(C)c1CNc1cccn2c(C)[nH+]cc12	Cc1cccc(C)c1CNc1cccn2c(C)ncc12	mol19029	Cc1cccc(C)c1CNc1cccn2c(C)ncc12
7.41	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1COc1cccn2c(C)c(C)[nH+]c12	Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12	mol19030	Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12
6.27	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)[nH+]c12,Cc1cccc(C)c1C[NH2+]c1cc(C(=O)NCCO)cn2c(C)c(C)nc12	Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12	mol19031	Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
4.71	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12,Cc1cccc(C)c1CNc1[nH+]c(-n2ccccc2=O)cc2c(C)c(C)[nH]c12	Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12	mol19032	Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)[nH]c12
6.32	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12,Cc1cccc(C)c1CNc1[nH+]c(N2CCCC2=O)cc2c(C)c(C)[nH]c12	Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12	mol19033	Cc1cccc(C)c1CNc1nc(N2CCCC2=O)cc2c(C)c(C)[nH]c12
4.0	Baltruschat ChEMBL	1	0	CCn1c(C)c(C)c2cc(-n3ccccc3=O)[nH+]c(NCc3c(C)cccc3C)c21,CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc([NH2+]Cc3c(C)cccc3C)c21	CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21	mol19034	CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
4.5	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1CNc1[nH+]c(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12,Cc1cccc(C)c1C[NH2+]c1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12	Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12	mol19035	Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12
5.4	Baltruschat ChEMBL	1	0	Cc1cccc(C)c1C[NH2+]c1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12,Cc1cccc(C)c1CNc1[nH+]c(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12	Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12	mol19036	Cc1cccc(C)c1CNc1nc(N2CCOCC2=O)cc2c(C)c(C)n(CCO)c12
4.0	Baltruschat ChEMBL	1	0	C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)[nH+]c(NCc3c(C)cccc3C)c21,C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc([NH2+]Cc3c(C)cccc3C)c21	C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21	mol19037	C=CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21
9.42	Baltruschat ChEMBL	0	-1	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	COC1CCN(S(=O)(=O)c2ccc(S([NH-])(=O)=O)cc2)CC1	mol19038	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1
8.76	Baltruschat ChEMBL	0	-1	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)CC1	COC1CCN(S(=O)(=O)c2ccc(S([NH-])(=O)=O)c(Cl)c2)CC1	mol19039	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)CC1
8.12	Baltruschat ChEMBL	0	-1	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1	COC1CCN(S(=O)(=O)c2ccc(S([NH-])(=O)=O)c(C(F)(F)F)c2)CC1	mol19040	COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)CC1
3.2	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1,[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	mol19041	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
9.0	AttenGpKa training set	-1	-2	NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1,[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1	[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccccc2)s1	mol19041	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
1.6	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)c[nH+]1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1	mol19075	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1
6.9	Baltruschat ChEMBL	1	0	CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH][nH+]c(-c4ccc(C#N)nc4)c2C3)CC1,CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)[nH+]c4)c2C3)CC1,CC(=O)N1CC[NH+](CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1	CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1	mol19076	CC(=O)N1CCN(CCCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
6.1	Baltruschat ChEMBL	1	0	C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH][nH+]c(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1,C[C@@H]1C[NH+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1,C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)[nH+]c4)c2C3)C[C@H](C)O1	C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1	mol19077	C[C@@H]1CN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)C[C@H](C)O1
6.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)c[nH+]1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCC[NH+]4CCOCC4)cc2-3)cn1,N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1	mol19078	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1
5.7	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)c[nH+]1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCC[NH+]4CCOCC4)cc2-3)cn1,N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1	mol19079	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
3.3	Baltruschat ChEMBL	1	0	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH][nH+]c(-c3ccc(C#N)nc3)c1C2,Cc1[nH+]csc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2,Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)[nH+]c3)c1C2	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2	mol19080	Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
11.0	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCC4CCNCC4)cc2-3)c[nH+]1,N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCC4CCNCC4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCC4CC[NH2+]CC4)cc2-3)cn1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCC4CCNCC4)cc2-3)cn1	mol19081	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCC4CCNCC4)cc2-3)cn1
9.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCC[NH+]4CCCCC4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)c[nH+]1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1	mol19082	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1
9.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCC[NH+]4CCCOCC4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCOCC4)cc2-3)c[nH+]1,N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCN4CCCOCC4)cc2-3)cn1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCOCC4)cc2-3)cn1	mol19083	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCOCC4)cc2-3)cn1
9.1	Baltruschat ChEMBL	1	0	C[NH+]1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1,CN1CCN(CCCOc2ccc3c(c2)-c2[nH][nH+]c(-c4ccc(C#N)nc4)c2C3)CC1,CN1CC[NH+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1,CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)[nH+]c4)c2C3)CC1	CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1	mol19084	CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1
7.2	Baltruschat ChEMBL	1	0	N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCn4ccnc4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCn4cc[nH+]c4)cc2-3)cn1,N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCn4ccnc4)cc2-3)c[nH+]1	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCn4ccnc4)cc2-3)cn1	mol19085	N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCn4ccnc4)cc2-3)cn1
9.99	Baltruschat ChEMBL	-1	-2	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]	mol19086	N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
7.23	Baltruschat ChEMBL	0	-1	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)O	mol19087	NC(Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)O
9.92	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(CO)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(CO)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(CO)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(CO)c2)c(I)c1)C(=O)[O-]	mol19088	NC(Cc1cc(I)c(Oc2ccc(O)c(CO)c2)c(I)c1)C(=O)O
10.47	Baltruschat ChEMBL	-1	-2	CC(C)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-],CC(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1[O-],CC(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O	CC(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19089	CC(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
10.01	Baltruschat ChEMBL	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc(O)c(-c3ccccc3)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(-c3ccccc3)c2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(-c3ccccc3)c2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(-c3ccccc3)c2)c(I)c1)C(=O)[O-]	mol19090	NC(Cc1cc(I)c(Oc2ccc(O)c(-c3ccccc3)c2)c(I)c1)C(=O)O
8.73	Baltruschat ChEMBL	-1	-2	[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-]	mol19091	NC(Cc1cc(I)c(Oc2ccc(O)c(F)c2)c(I)c1)C(=O)O
8.51	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol19092	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
8.44999980926514	QSARToolbox	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol19092	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
8.4	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol19092	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
9.34	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(O)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c([O-])c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(O)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([O-])c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(O)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([O-])c2)c(I)c1)C(=O)O	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([O-])c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([O-])c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c([O-])c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(O)c2)c(I)c1)C(=O)[O-]	mol19093	NC(Cc1cc(I)c(Oc2ccc(O)c(O)c2)c(I)c1)C(=O)O
8.37	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-]	mol19094	NC(Cc1cc(I)c(Oc2ccc(O)c(C=O)c2)c(I)c1)C(=O)O
10.29	Baltruschat ChEMBL	-1	-2	Cc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)ccc1[O-],Cc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)[O-])cc2I)ccc1O,Cc1cc(Oc2c(I)cc(C[C@@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-]	Cc1cc(Oc2c(I)cc(C[C@@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19095	Cc1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
10.06	Baltruschat ChEMBL	-1	-2	CC(=O)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-],CC(=O)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O,CC(=O)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1[O-]	CC(=O)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19096	CC(=O)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
10.62	Baltruschat ChEMBL	-1	-2	CC(C)(C)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-],CC(C)(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1[O-],CC(C)(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O	CC(C)(C)c1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19097	CC(C)(C)c1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
8.45	Baltruschat ChEMBL	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(Br)c2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(Br)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)c(Br)c2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(Br)c2)c(I)c1)C(=O)[O-]	mol19098	NC(Cc1cc(I)c(Oc2ccc(O)c(Br)c2)c(I)c1)C(=O)O
10.12	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cc3ccccc3)c2)c(I)c1)C(=O)O,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cc3ccccc3)c2)c(I)c1)C(=O)[O-]	mol19099	NC(Cc1cc(I)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(I)c1)C(=O)O
8.56	Baltruschat ChEMBL	-1	-2	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cl)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cl)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cl)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(Cl)c2)c(I)c1)C(=O)[O-]	mol19100	NC(Cc1cc(I)c(Oc2ccc(O)c(Cl)c2)c(I)c1)C(=O)O
9.85	Baltruschat ChEMBL	-1	-2	COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O,COCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-],COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1[O-]	COCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19101	COCc1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
10.28	Baltruschat ChEMBL	-1	-2	C=CCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1[O-],C=CCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)O)cc2I)ccc1[O-],C=CCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1O	C=CCc1cc(Oc2c(I)cc(C[C@H](N)C(=O)[O-])cc2I)ccc1[O-]	mol19102	C=CCc1cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)ccc1O
6.97	Baltruschat ChEMBL	1	0	Nc1cc(NCc2ccccc2)nc(N)[nH+]1,Nc1cc(NCc2ccccc2)[nH+]c(N)n1,Nc1nc([NH3+])cc(NCc2ccccc2)n1,Nc1cc([NH2+]Cc2ccccc2)nc(N)n1,Nc1cc(NCc2ccccc2)nc([NH3+])n1	Nc1cc(NCc2ccccc2)nc(N)n1	mol19103	Nc1cc(NCc2ccccc2)nc(N)n1
3.56	Baltruschat ChEMBL	1	0	Nc1nc(Cl)cc([NH2+]Cc2ccccc2)n1,Nc1nc(NCc2ccccc2)cc(Cl)[nH+]1,Nc1nc(Cl)cc(NCc2ccccc2)[nH+]1,[NH3+]c1nc(Cl)cc(NCc2ccccc2)n1	Nc1nc(Cl)cc(NCc2ccccc2)n1	mol19104	Nc1nc(Cl)cc(NCc2ccccc2)n1
5.27	Baltruschat ChEMBL	1	0	Cc1cccc(Oc2cc([NH2+]Cc3ccccc3)nc(N)n2)c1,Cc1cccc(Oc2cc(NCc3ccccc3)nc([NH3+])n2)c1,Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)[nH+]2)c1,Cc1cccc(Oc2cc(NCc3ccccc3)[nH+]c(N)n2)c1	Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)n2)c1	mol19105	Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)n2)c1
3.22	Baltruschat ChEMBL	1	0	Nc1nc([O-])cc([NH2+]Cc2ccccc2)[nH+]1,[NH3+]c1nc(O)cc(NCc2ccccc2)n1,Nc1nc(NCc2ccccc2)cc(O)[nH+]1,Nc1nc(O)cc(NCc2ccccc2)[nH+]1,[NH3+]c1nc([O-])cc([NH2+]Cc2ccccc2)n1,[NH3+]c1nc([O-])cc(NCc2ccccc2)[nH+]1,Nc1nc(O)cc([NH2+]Cc2ccccc2)n1	Nc1nc([O-])cc(NCc2ccccc2)[nH+]1,Nc1nc([O-])cc([NH2+]Cc2ccccc2)n1,[NH3+]c1nc([O-])cc(NCc2ccccc2)n1,Nc1nc(O)cc(NCc2ccccc2)n1	mol19106	Nc1nc(O)cc(NCc2ccccc2)n1
3.33	Baltruschat ChEMBL	1	0	Nc1nc(S)cc(NCc2ccccc2)[nH+]1,Nc1nc(NCc2ccccc2)cc(S)[nH+]1,Nc1nc([S-])cc([NH2+]Cc2ccccc2)[nH+]1,Nc1nc(S)cc([NH2+]Cc2ccccc2)n1,[NH3+]c1nc([S-])cc(NCc2ccccc2)[nH+]1,[NH3+]c1nc([S-])cc([NH2+]Cc2ccccc2)n1,[NH3+]c1nc(S)cc(NCc2ccccc2)n1	[NH3+]c1nc([S-])cc(NCc2ccccc2)n1,Nc1nc(S)cc(NCc2ccccc2)n1,Nc1nc([S-])cc(NCc2ccccc2)[nH+]1,Nc1nc([S-])cc([NH2+]Cc2ccccc2)n1	mol19107	Nc1nc(S)cc(NCc2ccccc2)n1
5.82	Baltruschat ChEMBL	1	0	Cc1ccc(Oc2cc(NCc3ccccc3)[nH+]c(N)n2)cc1,Cc1ccc(Oc2cc([NH2+]Cc3ccccc3)nc(N)n2)cc1,Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)[nH+]2)cc1,Cc1ccc(Oc2cc(NCc3ccccc3)nc([NH3+])n2)cc1	Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)n2)cc1	mol19108	Cc1ccc(Oc2cc(NCc3ccccc3)nc(N)n2)cc1
4.77	Baltruschat ChEMBL	1	0	Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)[nH+]1,Nc1nc(Oc2ccc(Cl)cc2)cc(NCc2ccccc2)[nH+]1,Nc1nc([NH2+]Cc2ccccc2)cc(Oc2ccc(Cl)cc2)n1,[NH3+]c1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1	Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1	mol19109	Nc1nc(NCc2ccccc2)cc(Oc2ccc(Cl)cc2)n1
7.98	Baltruschat ChEMBL	1	0	Cc1cc(NCc2ccccc2)nc(N)[nH+]1,Cc1cc(NCc2ccccc2)nc([NH3+])n1,Cc1cc([NH2+]Cc2ccccc2)nc(N)n1,Cc1cc(NCc2ccccc2)[nH+]c(N)n1	Cc1cc(NCc2ccccc2)nc(N)n1	mol19110	Cc1cc(NCc2ccccc2)nc(N)n1
5.76	Baltruschat ChEMBL	1	0	COc1cc(NCc2ccccc2)[nH+]c(N)n1,COc1cc(NCc2ccccc2)nc([NH3+])n1,COc1cc(NCc2ccccc2)nc(N)[nH+]1,COc1cc([NH2+]Cc2ccccc2)nc(N)n1	COc1cc(NCc2ccccc2)nc(N)n1	mol19111	COc1cc(NCc2ccccc2)nc(N)n1
3.6	Baltruschat ChEMBL	1	0	Cc1cc[nH+]c(SC(F)(F)c2nc3ccccc3o2)n1,Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)[nH+]1,Cc1ccnc(SC(F)(F)c2[nH+]c3ccccc3o2)n1	Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1	mol19112	Cc1ccnc(SC(F)(F)c2nc3ccccc3o2)n1
1.3	Baltruschat ChEMBL	1	0	Cc1cc(C)[nH+]c(SC(F)(F)c2nc3ccccc3o2)n1,Cc1cc(C)nc(SC(F)(F)c2[nH+]c3ccccc3o2)n1	Cc1cc(C)nc(SC(F)(F)c2nc3ccccc3o2)n1	mol19113	Cc1cc(C)nc(SC(F)(F)c2nc3ccccc3o2)n1
9.5	Baltruschat ChEMBL	0	-1	C[NH+](C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O,CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O	CN(C)CCCCc1cc2[n-]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O,CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O	mol19114	CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
9.5	Baltruschat ChEMBL	-1	-2	CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O	CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CC[O-])C(=O)[N-]C3=O,CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)[N-]C3=O,CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CC[O-])C(=O)NC3=O	mol19115	CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O
9.5	Baltruschat ChEMBL	-1	-2	CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O	CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)[N-]C3=O	mol19116	CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
9.5	Baltruschat ChEMBL	0	-1	C[NH+](C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O,CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O	CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1[O-])C(=O)NC4=O,CN(C)CCCOc1cc2[n-]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O	mol19117	CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
9.5	Baltruschat ChEMBL	0	-1	Cn1c2cc(CCCC[NH+](C)C)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O	CN(C)CCCCc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O	mol19118	CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
7.8	Baltruschat ChEMBL	1	0	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCC[NH+]4CCOCC4)c(O)cc3c21	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCC[NH+]4CCOCC4)c([O-])cc3c21,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21	mol19119	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21
10.5	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(CCCCN4CCCC4)c(O)cc3c21,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c([O-])cc3c21	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(CCCCN4CCCC4)c([O-])cc3c21	mol19120	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c(O)cc3c21
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(C(=O)NCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(C(=O)NCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O,Cn1c2cc(C(=O)[N-]CCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,Cn1c2cc(C(=O)[N-]CCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19121	Cn1c2cc(C(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,Cn1c2cc(S(=O)(=O)[N-]CCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(S(=O)(=O)[N-]CCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	mol19122	Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19123	Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc([S@@+]([O-])CCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc([S@@+]([O-])CCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19124	Cn1c2cc([S+]([O-])CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(SCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(SCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19125	Cn1c2cc(SCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CCO	O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CC[O-],O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CC[O-],O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CCO	mol19126	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(OCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(OCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19127	Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
10.5	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c([O-])cc3c21,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(OCCCN4CCCC4)c(O)cc3c21	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(OCCCN4CCCC4)c([O-])cc3c21	mol19128	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21
10.5	Baltruschat ChEMBL	-1	-2	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CCO	O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CC[O-],O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CCO,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCCN3CCCC3)cc2n1CC[O-]	mol19129	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CCO
10.5	Baltruschat ChEMBL	-1	-2	Cn1c2cc(CCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(CCCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O	mol19130	Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
7.8	Baltruschat ChEMBL	0	-1	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCC[NH+]3CCOCC3)cc2n1CCO	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCOCC3)cc2n1CCO	mol19131	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO
7.8	Baltruschat ChEMBL	0	-1	Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,Cn1c2cc(OCCC[NH+]3CCOCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(OCCCN3CCOCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	mol19132	Cn1c2cc(OCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
7.8	Baltruschat ChEMBL	0	-1	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCC[NH+]4CCOCC4)c([O-])cc3c21	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c([O-])cc3c21,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(OCCCN4CCOCC4)c(O)cc3c21	mol19133	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21
7.8	Baltruschat ChEMBL	1	0	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCC[NH+]3CCOCC3)cc2n1CCO	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(CCCC[NH+]3CCOCC3)cc2n1CCO,O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO	mol19134	O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO
7.8	Baltruschat ChEMBL	1	0	Cn1c2cc(CCCC[NH+]3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	Cn1c2cc(CCCC[NH+]3CCOCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O,Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	mol19135	Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
7.96	Baltruschat ChEMBL	1	0	[11CH3]NC(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	[11CH3]NC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol19141	[11CH3]NC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
7.2	Baltruschat ChEMBL	1	0	CNC(=O)C(CC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	mol19142	CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
5.1	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19143	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
7.3	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19144	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
7.2	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19145	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
7.8	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH2+]CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19146	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.4	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19147	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
6.3	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CCOC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCOC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19148	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCOC)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
5.2	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC(=O)N6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(=O)N6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19149	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC(=O)N6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.4	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC[NH+]6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CCN6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19150	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
5.2	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6(C)COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6(C)COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19151	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6(C)COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
10.7	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH2+]C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CNC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CNC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19152	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CNC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.6	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19153	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
10.1	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19154	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.5	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19155	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.4	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19156	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.1	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19157	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.4	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19158	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.8	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19159	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
10.5	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19160	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.8	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19161	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.6	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19162	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.3	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19163	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
8.6	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6C[NH+](CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19164	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
9.6	Baltruschat ChEMBL	1	0	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O	mol19165	CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
10.0	Baltruschat ChEMBL	1	0	O=C(c1cc2cc(OCCC[NH+]3CCCCC3)ccc2[nH]1)N1CCOCC1	O=C(c1cc2cc(OCCCN3CCCCC3)ccc2[nH]1)N1CCOCC1	mol19166	O=C(c1cc2cc(OCCCN3CCCCC3)ccc2[nH]1)N1CCOCC1
7.7	Baltruschat ChEMBL	1	0	O=C(c1cc2cc(OC3CC[NH+](C4CC4)CC3)ccc2[nH]1)N1CCOCC1	O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1	mol19167	O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2[nH]1)N1CCOCC1
10.0	Baltruschat ChEMBL	1	0	CC(C)(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	CC(C)(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	mol19168	CC(C)(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
10.0	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	mol19169	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1	mol19170	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCCCC4)cc3c2)CC1
9.9	Baltruschat ChEMBL	1	0	COC1CCN(C(=O)c2cc3cc(OC4CC[NH+](C(C)C)CC4)ccc3[nH]2)CC1	COC1CCN(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)ccc3[nH]2)CC1	mol19171	COC1CCN(C(=O)c2cc3cc(OC4CCN(C(C)C)CC4)ccc3[nH]2)CC1
9.8	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CC[C@@H](O)C4)cc3c2)CC1	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CC[C@@H](O)C4)cc3c2)CC1	mol19172	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1
10.0	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1	mol19173	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCCC(F)(F)C4)cc3c2)CC1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1	mol19174	CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1	mol19175	CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1	mol19176	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC(F)(F)F)CC1	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC(F)(F)F)CC1	mol19177	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC(F)(F)F)CC1
9.9	Baltruschat ChEMBL	1	0	CC(C)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CC[NH+](C(C)C)CC3)ccc21	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1	mol19178	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
9.6	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1	mol19179	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
9.8	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1	mol19180	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1
9.6	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1	mol19181	CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1
9.1	Baltruschat ChEMBL	1	0	O=C(c1cc2cc(OC3CC[NH+](C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	mol19182	O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
6.4	Baltruschat ChEMBL	1	0	O=C(c1cc2cc(OC3CC[NH+](C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	mol19183	O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
7.5	Baltruschat ChEMBL	1	0	O=C(c1cc2cc(OC3CC[NH+](C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1	mol19184	O=C(c1cc2cc(OC3CCN(C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
9.9	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1,CC(C)N1CCC([NH2+]c2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1	mol19185	CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
6.8	Baltruschat ChEMBL	1	0	O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CC[NH+](C2CCC2)CC1	O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CCN(C2CCC2)CC1	mol19186	O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CCN(C2CCC2)CC1
9.8	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccc(OC3CC[NH+](C(C)C)CC3)cc2c1C(=O)N1CCOCC1	Cc1[nH]c2ccc(OC3CCN(C(C)C)CC3)cc2c1C(=O)N1CCOCC1	mol19187	Cc1[nH]c2ccc(OC3CCN(C(C)C)CC3)cc2c1C(=O)N1CCOCC1
9.5	Baltruschat ChEMBL	1	0	CC(C)[NH+]1CCC(Oc2cc3[nH]c(C(=O)N4CCOCC4)cc3cc2F)CC1	CC(C)N1CCC(Oc2cc3[nH]c(C(=O)N4CCOCC4)cc3cc2F)CC1	mol19188	CC(C)N1CCC(Oc2cc3[nH]c(C(=O)N4CCOCC4)cc3cc2F)CC1
6.2	Baltruschat ChEMBL	2	1	CC(C)[NH+]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1	CC(C)N1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1,CC(C)[NH+]1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1	mol19192	CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1
6.5	Baltruschat ChEMBL	2	1	O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CC[NH+](C2CCC2)CC1	O=C(c1ccc(CN2CCOCC2)cc1)N1CC[NH+](C2CCC2)CC1,O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(C2CCC2)CC1	mol19193	O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1
5.3	Baltruschat ChEMBL	2	1	O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CC[NH+](C2CC2)CC1	O=C(c1ccc(C[NH+]2CCOCC2)cc1)N1CCN(C2CC2)CC1,O=C(c1ccc(CN2CCOCC2)cc1)N1CC[NH+](C2CC2)CC1	mol19194	O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
7.44	Baltruschat ChEMBL	1	0	CCOC(=O)c1s/c(=[NH+]/c2ccc3oc(=O)ccc3c2)n(CC)c1C	CCOC(=O)c1s/c(=N/c2ccc3oc(=O)ccc3c2)n(CC)c1C	mol19233	CCOC(=O)c1s/c(=N/c2ccc3oc(=O)ccc3c2)n(CC)c1C
7.63	Baltruschat ChEMBL	1	0	CCn1c(-c2ccc(OC)cc2)cs/c1=[NH+]/c1ccc2oc(=O)ccc2c1	CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc2oc(=O)ccc2c1	mol19234	CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc2oc(=O)ccc2c1
7.6	Baltruschat ChEMBL	1	0	Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c([NH3+])n1,Cc1nc(N)c(CN2CS[C@@H](CCO)[C@@H]2C)c[nH+]1,Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c(N)[nH+]1,Cc1ncc(C[NH+]2CS[C@@H](CCO)[C@@H]2C)c(N)n1	Cc1ncc(CN2CS[C@@H](CCO)[C@@H]2C)c(N)n1	mol19243	Cc1ncc(CN2CSC(CCO)C2C)c(N)n1
6.5	Baltruschat ChEMBL	1	0	Cc1ncc(C)c([NH3+])n1,Cc1ncc(C)c(N)[nH+]1,Cc1nc(N)c(C)c[nH+]1	Cc1ncc(C)c(N)n1	mol19244	Cc1ncc(C)c(N)n1
6.0	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)OCN(C)C(=O)OC)c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)OCN(C)C(=O)OC)c(=O)c2ccc(C)nc21	mol19249	CCn1cc(C(=O)OCN(C)C(=O)OC)c(=O)c2ccc(C)nc21
9.9	Baltruschat ChEMBL	1	0	COc1cccc(C[C@@H]2CCC[NH2+]C2)c1	COc1cccc(C[C@@H]2CCCNC2)c1	mol19252	COc1cccc(CC2CCCNC2)c1
9.8	Baltruschat ChEMBL	1	0	c1cc(C[C@@H]2CCC[NH2+]C2)c2ccoc2c1	c1cc(C[C@@H]2CCCNC2)c2ccoc2c1	mol19253	c1cc(CC2CCCNC2)c2ccoc2c1
9.2	Baltruschat ChEMBL	1	0	[NH3+]c1ncc2n1C[C@@H](Cc1cccc3c1OCO3)CC2,Nc1[nH+]cc2n1C[C@@H](Cc1cccc3c1OCO3)CC2	Nc1ncc2n1C[C@@H](Cc1cccc3c1OCO3)CC2	mol19254	Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2
6.2	Baltruschat ChEMBL	2	1	C[NH2+]CCN(C)c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,CNCC[NH+](C)c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,C[NH2+]CC[NH+](C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12	C[NH2+]CCN(C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12,CNCCN(C)c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,CNCC[NH+](C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12	mol19260	CNCCN(C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12
5.6	Baltruschat ChEMBL	2	1	C[NH+]1CCN(c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1,C[NH+]1CC[NH+](c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1,CN1CC[NH+](c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1	CN1CCN(c2cc(-c3ccc4ccccc4c3)[nH+]c3ccccc23)CC1,C[NH+]1CCN(c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1,CN1CC[NH+](c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1	mol19261	CN1CCN(c2cc(-c3ccc4ccccc4c3)nc3ccccc23)CC1
4.4	Baltruschat ChEMBL	2	1	C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12	CN(C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12	mol19262	CN(C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12
7.1	Baltruschat ChEMBL	2	1	C[NH+](C)CCNc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12,C[NH+](C)CC[NH2+]c1cc(-c2ccc3ccccc3c2)nc2ccccc12,CN(C)CC[NH2+]c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12	CN(C)CC[NH2+]c1cc(-c2ccc3ccccc3c2)nc2ccccc12,C[NH+](C)CCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12,CN(C)CCNc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12	mol19263	CN(C)CCNc1cc(-c2ccc3ccccc3c2)nc2ccccc12
9.3	Baltruschat ChEMBL	0	-1	O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O	O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[O-]	mol19265	O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
6.7	Baltruschat ChEMBL	0	-1	Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O	[O-]c1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O	mol19266	Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
9.7	Baltruschat ChEMBL	-1	-2	[O-]c1ccc(F)cc1Cc1cc(F)ccc1O	[O-]c1ccc(F)cc1Cc1cc(F)ccc1[O-]	mol19267	Oc1ccc(F)cc1Cc1cc(F)ccc1O
8.9	Baltruschat ChEMBL	0	-1	O=C(Nc1cc(Cl)ccc1O)Nc1cc(Cl)ccc1O	O=C(Nc1cc(Cl)ccc1[O-])Nc1cc(Cl)ccc1O	mol19269	O=C(Nc1cc(Cl)ccc1O)Nc1cc(Cl)ccc1O
8.4	Baltruschat ChEMBL	-1	-2	[O-]c1ccc(F)cc1Sc1cc(F)ccc1O	[O-]c1ccc(F)cc1Sc1cc(F)ccc1[O-]	mol19270	Oc1ccc(F)cc1Sc1cc(F)ccc1O
9.6	Baltruschat ChEMBL	1	0	CN(C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(C[NH+](C)C)c2O)c1O,C[NH+](C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(C[NH+](C)C)c2O)c1[O-]	CN(C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(C[NH+](C)C)c2[O-])c1O,CN(C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(CN(C)C)c2O)c1O,C[NH+](C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(C[NH+](C)C)c2[O-])c1[O-],CN(C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(C[NH+](C)C)c2O)c1[O-]	mol19271	CN(C)Cc1cc(Cl)cc(Cc2cc(Cl)cc(CN(C)C)c2O)c1O
7.4	Baltruschat ChEMBL	0	-1	O=C(Nc1cc(Cl)cc(Cl)c1O)Nc1cc(Cl)cc(Cl)c1O	O=C(Nc1cc(Cl)cc(Cl)c1[O-])Nc1cc(Cl)cc(Cl)c1O	mol19272	O=C(Nc1cc(Cl)cc(Cl)c1O)Nc1cc(Cl)cc(Cl)c1O
8.6	Baltruschat ChEMBL	0	-1	Oc1ccc(Br)cc1-c1cc(Br)ccc1O	[O-]c1ccc(Br)cc1-c1cc(Br)ccc1O	mol19273	Oc1ccc(Br)cc1-c1cc(Br)ccc1O
9.3	Baltruschat ChEMBL	0	-1	CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1	CCCc1ccc([O-])c(-c2cc(CCC)ccc2O)c1	mol19274	CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1
9.6	Baltruschat ChEMBL	-1	-2	O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(Cl)ccc1[O-],O=c1[n-]c2cc(C(F)(F)F)ccc2n1-c1cc(Cl)ccc1O	O=c1[n-]c2cc(C(F)(F)F)ccc2n1-c1cc(Cl)ccc1[O-]	mol19275	O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(Cl)ccc1O
6.3	Baltruschat ChEMBL	-1	-2	[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-]	mol19276	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
4.82000017166138	QSARToolbox	0	-1	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	[O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	mol19276	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
7.1	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S@+]([O-])N2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S@+]([O-])[N-]2)cc1	mol19277	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S+]([O-])N2)cc1
5.1	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	mol19278	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
8.9	Baltruschat ChEMBL	-1	-2	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@H]2Nc3cc(Cl)c(S([NH-])(=O)=O)cc3S(=O)(=O)N2)cc1,CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@@H]2[N-]S(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@@H]2[N-]S(=O)(=O)c3cc(S([NH-])(=O)=O)c(Cl)cc3N2)cc1	mol19279	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
5.7	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NO[S@](=O)N2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NO[S@](=O)[N-]2)cc1	mol19280	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NOS(=O)N2)cc1
7.0	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3cc(S([NH-])(=O)=O)c(Cl)cc3N2)cc1	mol19281	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1
4.9	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	mol19282	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
8.7	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3N2)cc1	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3[N-]2)cc1	mol19283	CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NS(=O)(=O)c3ccccc3N2)cc1
8.7	Baltruschat ChEMBL	0	-1	O=c1[nH]c2ccccc2cc1O	O=c1[nH]c2ccccc2cc1[O-],O=c1[n-]c2ccccc2cc1O	mol19284	O=c1[nH]c2ccccc2cc1O
4.0	Baltruschat ChEMBL	0	-1	O=C(O)c1cc2occc2[nH]1	O=C([O-])c1cc2occc2[nH]1,O=C(O)c1cc2occc2[n-]1	mol19285	O=C(O)c1cc2occc2[nH]1
4.09	Baltruschat ChEMBL	0	-1	O=C(O)c1cc2occc2[nH]1	O=C([O-])c1cc2occc2[nH]1,O=C(O)c1cc2occc2[n-]1	mol19285	O=C(O)c1cc2occc2[nH]1
4.0	Baltruschat ChEMBL	0	-1	Oc1noc2cc(Cl)ccc12	[O-]c1noc2cc(Cl)ccc12	mol19286	Oc1noc2cc(Cl)ccc12
4.07	Baltruschat ChEMBL	0	-1	Oc1noc2cc(Cl)ccc12	[O-]c1noc2cc(Cl)ccc12	mol19286	Oc1noc2cc(Cl)ccc12
9.0	Baltruschat ChEMBL	1	0	CNC(=S)N(C)CC[NH2+]c1c2ccccc2nc2ccccc12,CNC(=S)N(C)CCNc1c2ccccc2[nH+]c2ccccc12	CNC(=S)N(C)CCNc1c2ccccc2nc2ccccc12	mol19287	CNC(=S)N(C)CCNc1c2ccccc2nc2ccccc12
9.0	Baltruschat ChEMBL	2	1	CNC(=N)N(C)CC[NH2+]c1c2ccccc2[nH+]c2ccccc12,CNC(=[NH2+])N(C)CCNc1c2ccccc2[nH+]c2ccccc12,CNC(=[NH2+])N(C)CC[NH2+]c1c2ccccc2nc2ccccc12	CNC(=N)N(C)CCNc1c2ccccc2[nH+]c2ccccc12,CNC(=[NH2+])N(C)CCNc1c2ccccc2nc2ccccc12,CNC(=N)N(C)CC[NH2+]c1c2ccccc2nc2ccccc12	mol19288	CNC(=N)N(C)CCNc1c2ccccc2nc2ccccc12
6.2	Baltruschat ChEMBL	2	1	[NH3+]c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)cn1,Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)c[nH+]1,N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc([NH3+])[nH+]c1)C(C1CCCCC1)C1CCCCC1	N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc([NH3+])nc1)C(C1CCCCC1)C1CCCCC1,Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)c[nH+]1,Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(C2CCCCC2)C2CCCCC2)cn1	mol19289	Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1
6.5	Baltruschat ChEMBL	1	0	CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)[nH+]c1)C(C1CCCCC1)C1CCCCC1,CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc([NH3+])nc1)C(C1CCCCC1)C1CCCCC1	CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1	mol19290	CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(C1CCCCC1)C1CCCCC1
4.8	Baltruschat ChEMBL	1	0	Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)[NH2+]S(=O)(=O)Cc2ccccc2)cc1,[NH3+]c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1	Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1	mol19291	Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
10.2	Baltruschat ChEMBL	1	0	CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H]([NH3+])CC1,C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1	CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1	mol19292	CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1
7.4	Baltruschat ChEMBL	1	0	COc1cccc2c1[nH+]c(C)c1ccn(-c3ccccc3C)c12	COc1cccc2c1nc(C)c1ccn(-c3ccccc3C)c12	mol19293	COc1cccc2c1nc(C)c1ccn(-c3ccccc3C)c12
9.5	Baltruschat ChEMBL	1	0	COc1cccc2c3c(c(C)[nH+]c12)CCN3c1ccccc1C,COc1cccc2c3c(c(C)nc12)CC[NH+]3c1ccccc1C	COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1C	mol19294	COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1C
7.7	Baltruschat ChEMBL	1	0	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN(C)C,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC[NH+](C)C	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN(C)C	mol19295	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN(C)C
5.7	Baltruschat ChEMBL	1	0	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCOCC1,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC[NH+]1CCOCC1	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCOCC1	mol19296	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCOCC1
7.7	Baltruschat ChEMBL	1	0	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC[NH+]1CCCC1,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCCC1	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCCC1	mol19297	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCCC1
7.7	Baltruschat ChEMBL	1	0	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC[NH+]1CCN(C)CC1,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CC[NH+](C)CC1,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCN(C)CC1	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCN(C)CC1	mol19298	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCCN1CCN(C)CC1
6.6	Baltruschat ChEMBL	1	0	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)c[nH+]5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(=O)N1CCN(C)CC1,CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(=O)N1CC[NH+](C)CC1	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(=O)N1CCN(C)CC1	mol19299	CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC(=O)N1CCN(C)CC1
7.6	Baltruschat ChEMBL	1	0	CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C(N)C1=O,CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)N=C(N)C1=O	CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O	mol19300	CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O
7.8	Baltruschat ChEMBL	1	0	CN1CC(N)=[NH+][C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)C1=O	CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O	mol19301	CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
8.1	Baltruschat ChEMBL	1	0	COc1ccc(NC(=[NH2+])c2cccs2)cc1CSC1CCCC1	COc1ccc(NC(=N)c2cccs2)cc1CSC1CCCC1	mol19316	COc1ccc(NC(=N)c2cccs2)cc1CSC1CCCC1
10.5	Baltruschat ChEMBL	0	-1	COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2	COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2	mol19317	COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2
9.3	Baltruschat ChEMBL	1	0	Cc1cc2[nH+]c(NC(=N)N)nc(C)c2cc1C,Cc1cc2nc(NC(N)=[NH2+])nc(C)c2cc1C,Cc1cc2nc(NC(=N)N)[nH+]c(C)c2cc1C	Cc1cc2nc(NC(=N)N)nc(C)c2cc1C	mol19318	Cc1cc2nc(NC(=N)N)nc(C)c2cc1C
3.69	Baltruschat ChEMBL	0	-1	CC(C)(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)O	CC(C)(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)[O-]	mol19319	CC(C)(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19320	O=C(CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19321	O=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19322	O=C(CCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19323	O=C(CC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	CC(C)(CO[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)O	CC(C)(CO[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)[O-]	mol19324	CC(C)(CO[N+](=O)[O-])C(=O)Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19325	O=C(CCCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19326	O=C(CCCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCCCO[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19327	O=C(CCCCO[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCCO[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCCO[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19328	O=C(CCCO[N+](=O)[O-])Oc1ccccc1C(=O)O
3.69	Baltruschat ChEMBL	0	-1	O=C(CCO[N+](=O)[O-])Oc1ccccc1C(=O)O	O=C(CCO[N+](=O)[O-])Oc1ccccc1C(=O)[O-]	mol19329	O=C(CCO[N+](=O)[O-])Oc1ccccc1C(=O)O
6.6	Baltruschat ChEMBL	-1	-2	O=C([O-])Cc1ccc(S)cc1,O=C(O)Cc1ccc([S-])cc1	O=C([O-])Cc1ccc([S-])cc1	mol19330	O=C(O)Cc1ccc(S)cc1
5.7	Baltruschat ChEMBL	-1	-2	O=S(=O)([O-])c1ccc(S)cc1,O=S(=O)(O)c1ccc([S-])cc1	O=S(=O)([O-])c1ccc([S-])cc1	mol19331	O=S(=O)(O)c1ccc(S)cc1
5.73	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(S)cc1,O=S(=O)(O)c1ccc([S-])cc1	O=S(=O)([O-])c1ccc([S-])cc1	mol19331	O=S(=O)(O)c1ccc(S)cc1
6.6	Baltruschat ChEMBL	-1	-2	O=P([O-])(O)Cc1ccc(S)cc1,O=P(O)(O)Cc1ccc([S-])cc1	O=P([O-])(O)Cc1ccc([S-])cc1,O=P([O-])([O-])Cc1ccc(S)cc1	mol19332	O=P(O)(O)Cc1ccc(S)cc1
6.9	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)[C@H](CCCNc2cccc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCC[NH2+]c2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2ccccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1	CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	mol19333	CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
14.0	Baltruschat ChEMBL	-1	-2	CC1CCN(C(=O)[C@H](CCCN=C(N)N)[N-]S(=O)(=O)c2ccc3ccccc3c2)CC1	CC1CCN(C(=O)[C@H](CCCN=C([NH-])N)[N-]S(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCN=C([NH-])[NH-])NS(=O)(=O)c2ccc3ccccc3c2)CC1	mol19334	CC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2)CC1
5.2	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccn[nH+]3)C(=O)N3CCC(C)CC3)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccc[nH+]n3)C(=O)N3CCC(C)CC3)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@@H](CCC[NH2+]c3cccnn3)C(=O)N3CCC(C)CC3)cc2c1,COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1	mol19335	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccnn3)C(=O)N3CCC(C)CC3)cc2c1
3.5	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)[C@H](CCCNc2nccc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCC[NH2+]c2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2ncccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1	CC1CCN(C(=O)[C@H](CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	mol19336	CC1CCN(C(=O)[C@H](CCCNc2ncccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
3.1	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)[C@H](CCC[NH2+]c2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2cncc[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2c[nH+]ccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2cnccn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1	CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	mol19337	CC1CCN(C(=O)[C@H](CCCNc2cnccn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
5.2	Baltruschat ChEMBL	1	0	CC1CCN(C(=O)[C@H](CCCNc2ccc[nH+]n2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCC[NH2+]c2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2cccn[nH+]2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,CC1CCN(C(=O)[C@H](CCCNc2cccnn2)[NH2+]S(=O)(=O)c2ccc3ccccc3c2)CC1	CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1	mol19338	CC1CCN(C(=O)[C@H](CCCNc2cccnn2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
6.9	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3cccc[nH+]3)C(=O)N3CCC(C)CC3)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@@H](CCC[NH2+]c3ccccn3)C(=O)N3CCC(C)CC3)cc2c1,COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1	mol19339	COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCNc3ccccn3)C(=O)N3CCC(C)CC3)cc2c1
14.0	Baltruschat ChEMBL	-2	-3	C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1,C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1	C[C@@H]1CNc2c(cccc2S(=O)(=O)[N-][C@@H](CCCNC(=[N-])N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)[O-])C1	mol19340	CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
8.78	Baltruschat ChEMBL	1	0	CCC[NH+]1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol19352	CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
3.2	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(C(=O)NS(=O)(=O)c2ccccc2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO	O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)[N-]S(=O)(=O)c2ccccc2)no1)NO	mol19353	O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
10.2	Baltruschat ChEMBL	-1	-2	CS(=O)(=O)[N-]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1	CS(=O)(=O)[N-]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1	mol19354	CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
6.4	Baltruschat ChEMBL	1	0	CC(C)(CO)[NH2+]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])[nH+]1,CC(C)(CO)NCc1[nH+]oc([C@H](CCCC2CCCCC2)CC(=O)N[O-])[nH+]1,CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)[nH+]1,CC(C)(CO)[NH2+]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,CC(C)(CO)NCc1nc([C@H](CCCC2CCCCC2)CC(=O)NO)o[nH+]1,CC(C)(CO)[NH2+]Cc1nc([C@H](CCCC2CCCCC2)CC(=O)N[O-])o[nH+]1	CC(C)(CO)[NH2+]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1,CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])[nH+]1,CC(C)(CO)NCc1nc([C@H](CCCC2CCCCC2)CC(=O)N[O-])o[nH+]1	mol19355	CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
7.6	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2c[nH]c(=O)[nH]c2=O)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)[nH+]o1)N[O-]	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[n-]c(=O)[nH]c2=O)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[n-]c2=O)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)N[O-]	mol19356	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
3.7	Baltruschat ChEMBL	0	-1	O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2ccc(C(=O)[O-])cc2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2ccc(C(=O)O)cc2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)[O-])cc2)[nH+]o1)NO,O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2ccc(C(=O)[O-])cc2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)[nH+]o1)N[O-]	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1[nH+]c(-c2ccc(C(=O)[O-])cc2)no1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)[O-])cc2)[nH+]o1)N[O-],O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)[O-])cc2)no1)NO	mol19357	O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)NO
7.0	Baltruschat ChEMBL	0	-1	Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1,Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(C[NH2+]c4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1,Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc([NH+]3CCC(CNc4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1,Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4cccc[nH+]4)CC3)cc2)C(=O)[O-])c(C)c1	Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1	mol19360	Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1
7.5	Baltruschat ChEMBL	0	-1	Cc1ccnc(NCC2CC[NH+](c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1,Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1,Cc1cc[nH+]c(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1,Cc1ccnc([NH2+]CC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1	Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1	mol19361	Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
7.7	Baltruschat ChEMBL	0	-1	COc1ccnc([NH2+]CC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1,COc1ccnc(NCC2CC[NH+](c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1,COc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1,COc1cc[nH+]c(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1	COc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1	mol19362	COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
9.35	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1	CC(C)NC1=NS(=O)(=O)c2ccc(Cl)cc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2ccc(Cl)cc2N1	mol19363	CC(C)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1
9.11	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cccc(Cl)c2N1	CC(C)[N-]C1=NS(=O)(=O)c2cccc(Cl)c2N1,CC(C)NC1=NS(=O)(=O)c2cccc(Cl)c2[N-]1	mol19364	CC(C)NC1=NS(=O)(=O)c2cccc(Cl)c2N1
9.51	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2cc(Cl)ccc2N1,CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol19365	CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
9.54	Baltruschat ChEMBL	0	-1	CCCNC1=NS(=O)(=O)c2c(Cl)cccc2N1	CCC[N-]C1=NS(=O)(=O)c2c(Cl)cccc2N1,CCCNC1=NS(=O)(=O)c2c(Cl)cccc2[N-]1	mol19366	CCCNC1=NS(=O)(=O)c2c(Cl)cccc2N1
7.67	Baltruschat ChEMBL	1	0	NC(=O)CCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NC(=O)CCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NC(=O)CCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19367	NC(=O)CCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.7	Baltruschat ChEMBL	1	0	NC(=O)CCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)CCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)CCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19368	NC(=O)CCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.7	Baltruschat ChEMBL	1	0	NC(=O)CCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)CCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)CCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19369	NC(=O)CCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.7	Baltruschat ChEMBL	1	0	NC(=O)CCCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)CCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)CCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19370	NC(=O)CCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.7	Baltruschat ChEMBL	1	0	NC(=O)CCCCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,NC(=O)CCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	NC(=O)CCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19371	NC(=O)CCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.7	Baltruschat ChEMBL	1	0	NC(=O)CCCCCCCCc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol19372	NC(=O)CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.35	Baltruschat ChEMBL	1	0	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)cc1,CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	mol19373	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1
7.33	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)cc1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	mol19374	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1
7.32	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)cc1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	mol19375	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1
7.35	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)cc1,CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	mol19376	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1
7.34	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)cc1,CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	mol19377	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1
7.4	Baltruschat ChEMBL	1	0	CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19378	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.41	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19379	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.41	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19380	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.39	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19381	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.42	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19382	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.42	Baltruschat ChEMBL	1	0	CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19383	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.44	Baltruschat ChEMBL	1	0	CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)c(OC)c1,CCCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1,CCCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)c(OC)c1	CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1	mol19384	CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1
7.54	Baltruschat ChEMBL	1	0	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19385	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.57	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19386	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.56	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19387	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.54	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19388	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.54	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19389	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.55	Baltruschat ChEMBL	1	0	CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc23)c(OC)c1,CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	mol19390	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1
7.36	Baltruschat ChEMBL	1	0	CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(OC)ccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(OC)ccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1	mol19391	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1
7.38	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(OC)ccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(OC)ccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1	mol19392	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1
7.35	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(OC)ccc23)c(OC)c1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(OC)ccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1	mol19393	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(OC)ccc23)c(OC)c1
7.37	Baltruschat ChEMBL	1	0	CCOc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1,CCOc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	CCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol19394	CCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.36	Baltruschat ChEMBL	1	0	CCCOc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCCOc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1	CCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol19395	CCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.34	Baltruschat ChEMBL	1	0	CCCCOc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCCCOc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CCCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1	CCCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol19396	CCCCOc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.36	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCO)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(OCCO)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(OCCO)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCO)ccc12	mol19397	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCO)ccc12
7.0	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(OC[C@@H](O)CO)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(OC[C@@H](O)CO)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OC[C@@H](O)CO)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OC[C@@H](O)CO)ccc12	mol19398	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCC(O)CO)ccc12
7.35	Baltruschat ChEMBL	1	0	CNC(=O)COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c2c1,CNC(=O)COc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc2c1,CNC(=O)COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	CNC(=O)COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1	mol19399	CNC(=O)COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc2c1
7.36	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(OCCCC(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(OCCCC(N)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12	mol19400	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(OCCCC(N)=O)ccc12
6.07	Baltruschat ChEMBL	1	0	CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1,CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19401	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
6.04	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19402	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
6.06	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19403	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
6.05	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19404	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
6.03	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19405	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
6.04	Baltruschat ChEMBL	1	0	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1,CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1	mol19406	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1
5.7	Baltruschat ChEMBL	1	0	CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19407	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
5.69	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19408	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
5.71	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19409	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
5.69	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19410	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
5.7	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19411	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
5.69	Baltruschat ChEMBL	1	0	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1,CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1	mol19412	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)c(OC)c1
6.35	Baltruschat ChEMBL	1	0	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1,CCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19413	CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.35	Baltruschat ChEMBL	1	0	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1,CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19414	CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.34	Baltruschat ChEMBL	1	0	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1,CCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19415	CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.36	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19416	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.33	Baltruschat ChEMBL	1	0	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1,CCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19417	CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.33	Baltruschat ChEMBL	1	0	CCCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1,CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1	mol19418	CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)c(OC)c1
6.35	Baltruschat ChEMBL	1	0	CCCCNC(=O)c1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12,CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3[nH+]c12,CCCCNC(=O)c1cccc2c(Nc3ccc([NH2+]S(=O)(=O)CCC)cc3OC)c3ccccc3nc12	CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12	mol19419	CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3nc12
6.36	Baltruschat ChEMBL	1	0	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)NCCCC)cccc23)c(OC)c1,CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(=O)NCCCC)cccc23)c(OC)c1,CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCC)cccc23)c(OC)c1	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCC)cccc23)c(OC)c1	mol19420	CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(=O)NCCCC)cccc23)c(OC)c1
6.2	Baltruschat ChEMBL	1	0	CNC(=O)CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,CNC(=O)CNC(=O)c1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12,CNC(=O)CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12	CNC(=O)CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol19421	CNC(=O)CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
6.35	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12	mol19422	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCCCCCOS(C)(=O)=O)cccc12
4.05	Baltruschat ChEMBL	1	0	CS(=O)(=O)c1ccc(-c2c[nH+]c(Br)n2-c2ccc(F)c(F)c2)cc1	CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)c(F)c2)cc1	mol19435	CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)c(F)c2)cc1
1.07	Baltruschat ChEMBL	1	0	CS(=O)(=O)c1ccc(-c2c(Cl)[nH+]c(Cl)n2-c2ccc(F)cc2F)cc1	CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2F)cc1	mol19436	CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2F)cc1
8.6	Baltruschat ChEMBL	0	-1	CC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1,CC(=O)N[C@@H]1CNC[C@H](C(=O)O)C1	CC(=O)N[C@@H]1CNC[C@H](C(=O)[O-])C1	mol19437	CC(=O)N[C@@H]1CNC[C@H](C(=O)O)C1
3.0	Baltruschat ChEMBL	2	1	CC(=O)N[C@@H]1C[NH2+]C[C@H](C(O)=[OH+])C1,CC(=[OH+])N[C@@H]1CNC[C@H](C(O)=[OH+])C1,CC(=[OH+])N[C@@H]1C[NH2+]C[C@H](C(=O)O)C1	CC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)O)C1	mol19437	CC(=O)N[C@@H]1CNC[C@H](C(=O)O)C1
9.7	Baltruschat ChEMBL	0	-1	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O,CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)[O-]	mol19438	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O
3.2	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)O	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O,CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol19438	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O
3.15000009536743	QSARToolbox	1	0	CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)O	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O,CC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol19438	CC(=O)N[C@@H]1CCNC[C@@H]1C(=O)O
10.0	Baltruschat ChEMBL	0	-1	O=C(O)[C@@H]1CCNC[C@@H]1O,O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1O	O=C([O-])[C@@H]1CCNC[C@@H]1O	mol19439	O=C(O)[C@@H]1CCNC[C@@H]1O
3.7	Baltruschat ChEMBL	1	0	O=C(O)[C@@H]1CC[NH2+]C[C@@H]1O	O=C(O)[C@@H]1CCNC[C@@H]1O,O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1O	mol19439	O=C(O)[C@@H]1CCNC[C@@H]1O
8.9	Baltruschat ChEMBL	0	-1	O=C(O)[C@H]1CNC[C@@H](O)C1,O=C([O-])[C@H]1C[NH2+]C[C@@H](O)C1	O=C([O-])[C@H]1CNC[C@@H](O)C1	mol19440	O=C(O)[C@H]1CNC[C@@H](O)C1
3.5	Baltruschat ChEMBL	1	0	O=C(O)[C@H]1C[NH2+]C[C@@H](O)C1	O=C(O)[C@H]1CNC[C@@H](O)C1,O=C([O-])[C@H]1C[NH2+]C[C@@H](O)C1	mol19440	O=C(O)[C@H]1CNC[C@@H](O)C1
10.0	Baltruschat ChEMBL	0	-1	O=C([O-])[C@H]1C[NH2+]CC[C@H]1O,O=C(O)[C@H]1CNCC[C@H]1O	O=C([O-])[C@H]1CNCC[C@H]1O	mol19442	O=C(O)[C@H]1CNCC[C@H]1O
3.4	Baltruschat ChEMBL	1	0	O=C(O)[C@H]1C[NH2+]CC[C@H]1O	O=C([O-])[C@H]1C[NH2+]CC[C@H]1O,O=C(O)[C@H]1CNCC[C@H]1O	mol19442	O=C(O)[C@H]1CNCC[C@H]1O
9.4	Baltruschat ChEMBL	0	-1	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1O,O=C(O)[C@H]1CNCC[C@@H]1O	O=C([O-])[C@H]1CNCC[C@@H]1O	mol19443	O=C(O)[C@H]1CNCC[C@@H]1O
3.1	Baltruschat ChEMBL	1	0	O=C(O)[C@H]1C[NH2+]CC[C@@H]1O	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1O,O=C(O)[C@H]1CNCC[C@@H]1O	mol19443	O=C(O)[C@H]1CNCC[C@@H]1O
3.09999990463257	QSARToolbox	1	0	O=C(O)[C@H]1C[NH2+]CC[C@@H]1O	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1O,O=C(O)[C@H]1CNCC[C@@H]1O	mol19443	O=C(O)[C@H]1CNCC[C@@H]1O
9.3	Baltruschat ChEMBL	0	-1	O=C(O)[C@@H]1CCNC[C@H]1O,O=C([O-])[C@@H]1CC[NH2+]C[C@H]1O	O=C([O-])[C@@H]1CCNC[C@H]1O	mol19444	O=C(O)[C@@H]1CCNC[C@H]1O
3.6	Baltruschat ChEMBL	1	0	O=C(O)[C@@H]1CC[NH2+]C[C@H]1O	O=C(O)[C@@H]1CCNC[C@H]1O,O=C([O-])[C@@H]1CC[NH2+]C[C@H]1O	mol19444	O=C(O)[C@@H]1CCNC[C@H]1O
7.46	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1Cl	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl	mol19445	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl
7.92	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1C,CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1C	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1C	mol19446	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1C
7.34	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1cc[nH+]c1,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-n1ccnc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1	mol19447	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1
7.96	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1	mol19448	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1
7.87	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)ccc1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1	mol19449	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1
8.27	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)[nH+]c3)CC2)ccc1C,CCOc1cc(CN2CCC(NC(=O)c3ccc([NH3+])nc3)CC2)ccc1C,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C	mol19450	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C
8.08	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1C,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)ccc1C	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1C	mol19451	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1C
7.86	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3ccc([NH3+])nc3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3ccc(N)[nH+]c3)CC2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1	mol19452	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
7.84	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)[nH+]c3)CC2)cc(OCC)c1F,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C(C)C)nc3)CC2)cc(OCC)c1F	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F	mol19453	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F
7.9	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C)nc3)CC2)cc(OCC)c1-c1ccccc1,CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)[nH+]c3)CC2)cc(OCC)c1-c1ccccc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1	mol19454	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1
7.8	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)[nH+]c3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1	mol19455	CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
7.69	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1	mol19456	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
7.74	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-c1ccccc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1	mol19457	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1
7.86	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)[nH+]c3)CC2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1	mol19458	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
7.66	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)[nH+]c3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC(NC(=O)c3ccc([NH3+])nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1	mol19459	CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1
7.83	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C)nc3)CC2)cc(OCC)c1F,CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)[nH+]c3)CC2)cc(OCC)c1F	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F	mol19460	CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F
7.63	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)ccc1Cl	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl	mol19461	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
7.7	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1F	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F	mol19462	CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F
8.34	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1,CCOc1cc(CN2CCC[C@@H](NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1	CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1	mol19463	CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
7.19	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CC(NC(=O)c3c[nH+]cc(C)c3)C2)cc(OCC)c1F,CCOc1cc(C[NH+]2CC(NC(=O)c3cncc(C)c3)C2)cc(OCC)c1F	CCOc1cc(CN2CC(NC(=O)c3cncc(C)c3)C2)cc(OCC)c1F	mol19464	CCOc1cc(CN2CC(NC(=O)c3cncc(C)c3)C2)cc(OCC)c1F
8.66	Baltruschat ChEMBL	0	-1	CN(C)Cc1ccc([O-])c2[nH+]cccc12,C[NH+](C)Cc1ccc([O-])c2ncccc12,CN(C)Cc1ccc(O)c2ncccc12	CN(C)Cc1ccc([O-])c2ncccc12	mol19466	CN(C)Cc1ccc(O)c2ncccc12
9.46	Baltruschat ChEMBL	0	-1	CN(C)Cc1ccc([O-])c2[nH+]cccc12,C[NH+](C)Cc1ccc([O-])c2ncccc12,CN(C)Cc1ccc(O)c2ncccc12	CN(C)Cc1ccc([O-])c2ncccc12	mol19466	CN(C)Cc1ccc(O)c2ncccc12
4.47	Baltruschat ChEMBL	2	1	C[NH+](C)Cc1ccc(O)c2[nH+]cccc12	C[NH+](C)Cc1ccc([O-])c2[nH+]cccc12,CN(C)Cc1ccc(O)c2[nH+]cccc12,C[NH+](C)Cc1ccc(O)c2ncccc12	mol19466	CN(C)Cc1ccc(O)c2ncccc12
9.32	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1ccc(O)c2ncccc12,CCN(CC)Cc1ccc([O-])c2[nH+]cccc12,CC[NH+](CC)Cc1ccc([O-])c2ncccc12	CCN(CC)Cc1ccc([O-])c2ncccc12	mol19467	CCN(CC)Cc1ccc(O)c2ncccc12
9.19	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1ccc(O)c2ncccc12,CCN(CC)Cc1ccc([O-])c2[nH+]cccc12,CC[NH+](CC)Cc1ccc([O-])c2ncccc12	CCN(CC)Cc1ccc([O-])c2ncccc12	mol19467	CCN(CC)Cc1ccc(O)c2ncccc12
4.48	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1ccc(O)c2[nH+]cccc12	CC[NH+](CC)Cc1ccc(O)c2ncccc12,CCN(CC)Cc1ccc(O)c2[nH+]cccc12,CC[NH+](CC)Cc1ccc([O-])c2[nH+]cccc12	mol19467	CCN(CC)Cc1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	OCc1ccc(O)c2[nH+]cccc12	OCc1ccc(O)c2ncccc12,[O-]c1ccc(CO)c2ccc[nH+]c12	mol19468	OCc1ccc(O)c2ncccc12
9.53	Baltruschat ChEMBL	0	-1	OCc1ccc(O)c2ncccc12,[O-]c1ccc(CO)c2ccc[nH+]c12	[O-]c1ccc(CO)c2cccnc12	mol19468	OCc1ccc(O)c2ncccc12
4.93	Baltruschat ChEMBL	1	0	OCc1ccc(O)c2[nH+]cccc12	OCc1ccc(O)c2ncccc12,[O-]c1ccc(CO)c2ccc[nH+]c12	mol19468	OCc1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	N#CCc1ccc(O)c2[nH+]cccc12	N#CCc1ccc(O)c2ncccc12,N#CCc1ccc([O-])c2[nH+]cccc12	mol19469	N#CCc1ccc(O)c2ncccc12
9.25	Baltruschat ChEMBL	0	-1	N#CCc1ccc(O)c2ncccc12,N#CCc1ccc([O-])c2[nH+]cccc12	N#CCc1ccc([O-])c2ncccc12	mol19469	N#CCc1ccc(O)c2ncccc12
4.3	Baltruschat ChEMBL	1	0	N#CCc1ccc(O)c2[nH+]cccc12	N#CCc1ccc(O)c2ncccc12,N#CCc1ccc([O-])c2[nH+]cccc12	mol19469	N#CCc1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	COC(=O)Cc1ccc(O)c2[nH+]cccc12	COC(=O)Cc1ccc([O-])c2[nH+]cccc12,COC(=O)Cc1ccc(O)c2ncccc12	mol19470	COC(=O)Cc1ccc(O)c2ncccc12
9.46	Baltruschat ChEMBL	0	-1	COC(=O)Cc1ccc([O-])c2[nH+]cccc12,COC(=O)Cc1ccc(O)c2ncccc12	COC(=O)Cc1ccc([O-])c2ncccc12	mol19470	COC(=O)Cc1ccc(O)c2ncccc12
4.72	Baltruschat ChEMBL	1	0	COC(=O)Cc1ccc(O)c2[nH+]cccc12	COC(=O)Cc1ccc([O-])c2[nH+]cccc12,COC(=O)Cc1ccc(O)c2ncccc12	mol19470	COC(=O)Cc1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	CCOC(=O)Cc1ccc(O)c2[nH+]cccc12	CCOC(=O)Cc1ccc([O-])c2[nH+]cccc12,CCOC(=O)Cc1ccc(O)c2ncccc12	mol19471	CCOC(=O)Cc1ccc(O)c2ncccc12
9.4	Baltruschat ChEMBL	0	-1	CCOC(=O)Cc1ccc([O-])c2[nH+]cccc12,CCOC(=O)Cc1ccc(O)c2ncccc12	CCOC(=O)Cc1ccc([O-])c2ncccc12	mol19471	CCOC(=O)Cc1ccc(O)c2ncccc12
4.72	Baltruschat ChEMBL	1	0	CCOC(=O)Cc1ccc(O)c2[nH+]cccc12	CCOC(=O)Cc1ccc([O-])c2[nH+]cccc12,CCOC(=O)Cc1ccc(O)c2ncccc12	mol19471	CCOC(=O)Cc1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	O=Cc1ccc(O)c2[nH+]cccc12	O=Cc1ccc([O-])c2[nH+]cccc12,O=Cc1ccc(O)c2ncccc12	mol19472	O=Cc1ccc(O)c2ncccc12
7.01	Baltruschat ChEMBL	0	-1	O=Cc1ccc([O-])c2[nH+]cccc12,O=Cc1ccc(O)c2ncccc12	O=Cc1ccc([O-])c2ncccc12	mol19472	O=Cc1ccc(O)c2ncccc12
4.42	Baltruschat ChEMBL	1	0	O=Cc1ccc(O)c2[nH+]cccc12	O=Cc1ccc([O-])c2[nH+]cccc12,O=Cc1ccc(O)c2ncccc12	mol19472	O=Cc1ccc(O)c2ncccc12
6.1	Baltruschat ChEMBL	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(N)=O)cn2c(C)c(C)nc12,CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)[nH+]c12	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12	mol19473	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
6.09999990463257	QSARToolbox	1	0	CCc1cccc(C)c1C[NH2+]c1cc(C(N)=O)cn2c(C)c(C)nc12,CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)[nH+]c12	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12	mol19473	CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
6.27	Baltruschat ChEMBL	1	0	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19474	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.26999998092651	QSARToolbox	1	0	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19474	COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.22	Baltruschat ChEMBL	1	0	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19475	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.21999979019165	QSARToolbox	1	0	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)[nH+]c13)[C@@H](O)C2	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2	mol19475	Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2
6.21	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19476	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.21000003814697	QSARToolbox	1	0	Cc1[nH+]c2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19476	Cc1nc2c(O[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.01	Baltruschat ChEMBL	1	0	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19477	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
6.01000022888184	QSARToolbox	1	0	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,COCCNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19477	COCCNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
6.24	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C,Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19478	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
6.23999977111816	QSARToolbox	1	0	Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C,Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C	mol19478	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(=O)N(C)C)cn2c1C
5.97	Baltruschat ChEMBL	1	0	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,CNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19479	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
5.96999979019165	QSARToolbox	1	0	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2[nH+]c(C)c(C)n2c1,CNC(=O)c1cc([NH2+][C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1	mol19479	CNC(=O)c1cc(N[C@H]2c3ccccc3C[C@@H]2O)c2nc(C)c(C)n2c1
5.97	Baltruschat ChEMBL	1	0	Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C,Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	mol19480	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C
5.96999979019165	QSARToolbox	1	0	Cc1nc2c([NH2+][C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C,Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C	mol19480	Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(C(N)=O)cn2c1C
8.9	Baltruschat ChEMBL	1	0	COc1nc(Cc2ccccc2)nc2c1CC[NH2+]CC2,COc1nc(Cc2ccccc2)[nH+]c2c1CCNCC2,COc1[nH+]c(Cc2ccccc2)nc2c1CCNCC2	COc1nc(Cc2ccccc2)nc2c1CCNCC2	mol19481	COc1nc(Cc2ccccc2)nc2c1CCNCC2
8.9	Baltruschat ChEMBL	1	0	CNc1nc(Cc2ccccc2)nc2c1CC[NH2+]CC2,C[NH2+]c1nc(Cc2ccccc2)nc2c1CCNCC2,CNc1nc(Cc2ccccc2)[nH+]c2c1CCNCC2,CNc1[nH+]c(Cc2ccccc2)nc2c1CCNCC2	CNc1nc(Cc2ccccc2)nc2c1CCNCC2	mol19482	CNc1nc(Cc2ccccc2)nc2c1CCNCC2
8.6	Baltruschat ChEMBL	1	0	CNc1nc(Cc2ccccc2)nc2c1CC[NH2+]C[C@@H]2C,CNc1nc(Cc2ccccc2)[nH+]c2c1CCNC[C@@H]2C,C[NH2+]c1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C,CNc1[nH+]c(Cc2ccccc2)nc2c1CCNC[C@@H]2C	CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C	mol19483	CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
8.7	Baltruschat ChEMBL	1	0	CNc1nc(C(F)(F)c2ccccc2)[nH+]c2c1CCNCC2,C[NH2+]c1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2,CNc1nc(C(F)(F)c2ccccc2)nc2c1CC[NH2+]CC2,CNc1[nH+]c(C(F)(F)c2ccccc2)nc2c1CCNCC2	CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2	mol19484	CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
6.0	Baltruschat ChEMBL	1	0	CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4[nH+][nH]c(CC)c4C)c(OC)c3)c2cc1OC,CCOc1cc2nccc(Oc3c[nH+]c(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,CCOc1cc2[nH+]ccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC	CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC	mol19485	CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC
6.3	Baltruschat ChEMBL	1	0	COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)[nH+]c4C)c(OC)c3)ccnc2c1,COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)cc[nH+]c2c1	COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1	mol19486	COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1
4.2	Baltruschat ChEMBL	1	0	COc1cccc([NH2+][C@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1	COc1cccc(N[C@H]2Oc3ccccc3C=C2[N+](=O)[O-])c1	mol19488	COc1cccc(NC2Oc3ccccc3C=C2[N+](=O)[O-])c1
2.48	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1n1ccc[nH+]1	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1n1cccn1	mol19489	O=[N+]([O-])C1=Cc2ccccc2OC1n1cccn1
2.47	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1[NH2+]c1cccc([N+](=O)[O-])c1	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1Nc1cccc([N+](=O)[O-])c1	mol19490	O=[N+]([O-])C1=Cc2ccccc2OC1Nc1cccc([N+](=O)[O-])c1
1.0	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1[NH2+]c1ccc([N+](=O)[O-])cc1	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1Nc1ccc([N+](=O)[O-])cc1	mol19491	O=[N+]([O-])C1=Cc2ccccc2OC1Nc1ccc([N+](=O)[O-])cc1
-4.53	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1[NH2+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol19492	O=[N+]([O-])C1=Cc2ccccc2OC1Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.52	Baltruschat ChEMBL	1	0	COc1ccccc1[NH2+][C@@H]1Oc2ccccc2C=C1[N+](=O)[O-]	COc1ccccc1N[C@@H]1Oc2ccccc2C=C1[N+](=O)[O-]	mol19493	COc1ccccc1NC1Oc2ccccc2C=C1[N+](=O)[O-]
4.4	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1[NH2+]c1ccccc1	O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1Nc1ccccc1	mol19494	O=[N+]([O-])C1=Cc2ccccc2OC1Nc1ccccc1
-0.26	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1[NH2+]c1ccccc1[N+](=O)[O-]	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1Nc1ccccc1[N+](=O)[O-]	mol19495	O=[N+]([O-])C1=Cc2ccccc2OC1Nc1ccccc1[N+](=O)[O-]
8.33	Baltruschat ChEMBL	1	0	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1[NH+]1CCOCC1	O=[N+]([O-])C1=Cc2ccccc2O[C@H]1N1CCOCC1	mol19496	O=[N+]([O-])C1=Cc2ccccc2OC1N1CCOCC1
5.31	Baltruschat ChEMBL	1	0	COc1ccc([NH2+][C@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1	COc1ccc(N[C@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1	mol19497	COc1ccc(NC2Oc3ccccc3C=C2[N+](=O)[O-])cc1
10.0	Baltruschat ChEMBL	0	-1	OB(O)c1ccc(O)cc1	[O-]c1ccc(B(O)O)cc1	mol19501	OB(O)c1ccc(O)cc1
7.4	Baltruschat ChEMBL	1	0	O=c1[nH]c2ccccc2n1C1CC[NH+](CCOc2ccccc2)CC1	O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1	mol19503	O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
7.6	Baltruschat ChEMBL	1	0	O=C1CCc2ccccc2N1CCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1	O=C1CCc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	mol19504	O=C1CCc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
7.9	Baltruschat ChEMBL	1	0	O=C(Cc1ccccc1)NC1CC[NH+](CCCN2C(=O)COc3ccccc32)CC1	O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1	mol19505	O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
9.0	Baltruschat ChEMBL	1	0	O=C1CCc2ccccc2N1CCC[NH+]1CCC(c2ccc3[nH]ccc3c2)CC1	O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1	mol19506	O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1
3.38	Baltruschat ChEMBL	0	-1	O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1	O=C([O-])C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1	mol19507	O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1
9.22	Baltruschat ChEMBL	-1	-2	O=C([O-])C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1	O=C([O-])C(=O)[CH-]C(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1	mol19507	O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(Cl)c(Cl)c2)cc1
3.85	Baltruschat ChEMBL	0	-1	CCCCCCCCCC(=O)CC(=O)C(=O)O	CCCCCCCCCC(=O)CC(=O)C(=O)[O-]	mol19508	CCCCCCCCCC(=O)CC(=O)C(=O)O
3.6	Baltruschat ChEMBL	0	-1	O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1	O=C([O-])C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1	mol19509	O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
8.35	Baltruschat ChEMBL	-1	-2	O=C([O-])C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1	O=C([O-])C(=O)[CH-]C(=O)c1ccc(-c2ccc(Br)cc2)cc1	mol19509	O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
3.5	Baltruschat ChEMBL	1	0	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3n[nH+]nn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3[nH+]nnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3[nH+]nnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3n[nH+]nn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3nn[nH+]n3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nn[nH+]n3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	mol19511	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)C(Sc3nnnn3C)S(=O)(=O)[C@H]12
8.9	Baltruschat ChEMBL	0	-1	CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)[C@H]12	CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	mol19517	CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)[C@H]12
5.7	Baltruschat ChEMBL	0	-1	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)[C@H]12	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	mol19520	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)C(Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)[C@H]12
10.3	Baltruschat ChEMBL	1	0	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH3+])c1ccccc1	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCN)c1ccccc1	mol19525	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCN)c1ccccc1
5.2	Baltruschat ChEMBL	1	0	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH2+]CC(F)(F)F)c1ccccc1	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1	mol19526	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1
7.0	Baltruschat ChEMBL	1	0	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH2+]CC(F)F)c1ccccc1	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)F)c1ccccc1	mol19527	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)F)c1ccccc1
8.8	Baltruschat ChEMBL	1	0	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH2+]CCF)c1ccccc1	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCCF)c1ccccc1	mol19528	CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCCF)c1ccccc1
10.7	Baltruschat ChEMBL	1	0	CC[NH2+]CCC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)N(C)C	CCNCCC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)N(C)C	mol19529	CCNCCC[C@@]1(c2ccccc2)C=C(c2cc(F)ccc2F)CN1C(=O)N(C)C
10.3	Baltruschat ChEMBL	1	0	CN(C)C(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1,CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH3+])c1ccccc1	CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1	mol19530	CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
8.13	Baltruschat ChEMBL	1	0	Cc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1,Cc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1,Cc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1,Cc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1	Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19531	Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
6.78	Baltruschat ChEMBL	1	0	CCc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1,CCc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1,CCc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1,CCc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1	CCc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1	mol19532	CCc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
5.27	Baltruschat ChEMBL	1	0	Fc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1,Fc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1,Fc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1,Fc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1	Fc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1	mol19533	Fc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
6.47	Baltruschat ChEMBL	1	0	COc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1,COc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1,COc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1,COc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1	COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1	mol19534	COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
7.15	Baltruschat ChEMBL	1	0	[NH3+]c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1,Nc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1,Nc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1,Nc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1,Nc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1	Nc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19535	Nc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
4.64	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1,O=[N+]([O-])c1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1,O=[N+]([O-])c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1,O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1	O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19536	O=[N+]([O-])c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
6.21	Baltruschat ChEMBL	1	0	Brc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1,Brc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1,Brc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1,Brc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1	Brc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19537	Brc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
6.44	Baltruschat ChEMBL	1	0	Fc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1,Fc1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1,Fc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1,Fc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1	Fc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19538	Fc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
8.03	Baltruschat ChEMBL	1	0	c1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCCCCC1,c1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCCCCC1,c1c(N2CCCCCC2)nc(C2CC2)[nH+]c1NC1CC1,c1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCCCCC1	c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1	mol19539	c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
6.99	Baltruschat ChEMBL	1	0	Cc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1,Cc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1,Cc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1,Cc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1	Cc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1	mol19540	Cc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1
8.6	Baltruschat ChEMBL	0	-1	O=c1c([O-])c([NH2+]c2ccccc2)/c1=[NH+]/c1ccccc1[O-],O=c1c(O)c(Nc2ccccc2)/c1=[NH+]/c1ccccc1[O-],O=c1c(O)c([NH2+]c2ccccc2)/c1=N/c1ccccc1[O-],O=c1c([O-])c(Nc2ccccc2)/c1=[NH+]/c1ccccc1O,O=c1c([O-])c([NH2+]c2ccccc2)/c1=N/c1ccccc1O,O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1O	O=c1c([O-])c([NH2+]c2ccccc2)/c1=N/c1ccccc1[O-],O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1[O-],O=c1c([O-])c(Nc2ccccc2)/c1=[NH+]/c1ccccc1[O-],O=c1c([O-])c(Nc2ccccc2)/c1=N/c1ccccc1O	mol19541	O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1O
7.09	Baltruschat ChEMBL	0	-1	N#Cc1ccc([NH2+]c2c([O-])c(=O)/c2=[NH+]\c2ccccc2)c([O-])c1,N#Cc1ccc(Nc2c(O)c(=O)/c2=[NH+]\c2ccccc2)c([O-])c1,N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c(O)c1,N#Cc1ccc([NH2+]c2c(O)c(=O)/c2=N\c2ccccc2)c([O-])c1,N#Cc1ccc([NH2+]c2c([O-])c(=O)/c2=N\c2ccccc2)c(O)c1,N#Cc1ccc(Nc2c([O-])c(=O)/c2=[NH+]\c2ccccc2)c(O)c1	N#Cc1ccc([NH2+]c2c([O-])c(=O)/c2=N\c2ccccc2)c([O-])c1,N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c([O-])c1,N#Cc1ccc(Nc2c([O-])c(=O)/c2=N\c2ccccc2)c(O)c1,N#Cc1ccc(Nc2c([O-])c(=O)/c2=[NH+]\c2ccccc2)c([O-])c1	mol19542	N#Cc1ccc(Nc2c(O)c(=O)/c2=N\c2ccccc2)c(O)c1
0.5	Baltruschat ChEMBL	2	1	""	""	mol19546	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(Cl)nc1
5.2	Baltruschat ChEMBL	2	1	""	""	mol19547	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccn1
0.7	Baltruschat ChEMBL	2	1	""	""	mol19548	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cnccn1
-0.4	Baltruschat ChEMBL	2	1	""	""	mol19549	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(F)nc1
5.2	Baltruschat ChEMBL	2	1	""	""	mol19550	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccncc1
7.2	Baltruschat ChEMBL	2	1	""	""	mol19551	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1c[nH]cn1
5.2	Baltruschat ChEMBL	2	1	[NH3+]CCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc[nH+]c1	[NH3+]CCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1,NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc[nH+]c1	mol19552	NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1cccnc1
6.1	Baltruschat ChEMBL	2	1	""	""	mol19553	Cc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCCc3c[nH]c4ccccc34)O[C@@H]2COCCCCCN)cn1
8.0	Baltruschat ChEMBL	0	-1	CC(C)OC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC(C)OC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol19556	CC(C)OC1=NS(=O)(=O)c2cc(Cl)ccc2N1
7.01	Baltruschat ChEMBL	0	-1	CC(C)SC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC(C)SC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol19557	CC(C)SC1=NS(=O)(=O)c2cc(Cl)ccc2N1
8.52	Baltruschat ChEMBL	0	-1	CC(C)CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	CC(C)CC1=NS(=O)(=O)c2cc(Cl)ccc2[N-]1	mol19558	CC(C)CC1=NS(=O)(=O)c2cc(Cl)ccc2N1
9.19	Baltruschat ChEMBL	1	0	CN(C)C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C[NH+](C)C	CN(C)C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1CN(C)C	mol19559	CN(C)CC1C2c3ccccc3C(c3ccccc32)C1CN(C)C
-0.96	Baltruschat ChEMBL	2	1	NC(=[OH+])[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C(N)=[OH+]	NC(=O)[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C(N)=[OH+]	mol19561	NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(N)=O
8.99	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1C[NH+](C)C	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1CN(C)C	mol19562	CC1C2c3ccccc3C(c3ccccc32)C1CN(C)C
10.18	Baltruschat ChEMBL	1	0	C[NH2+]C[C@@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	CNC[C@@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	mol19563	CNCC1CC2c3ccccc3C1c1ccccc12
8.99	Baltruschat ChEMBL	1	0	CN(C)C(=O)OC[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C[NH+](C)C	CN(C)C[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1COC(=O)N(C)C	mol19565	CN(C)CC1C2c3ccccc3C(c3ccccc32)C1COC(=O)N(C)C
4.14	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1ccc[nH+]c1	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1cccnc1	mol19566	CC1C2c3ccccc3C(c3ccccc32)C1C(=O)Nc1cccnc1
10.18	Baltruschat ChEMBL	1	0	c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@H]2C[NH2+]C[C@H]12	c1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@H]2CNC[C@H]12	mol19567	c1ccc2c(c1)C1c3ccccc3C2C2CNCC12
8.67	Baltruschat ChEMBL	1	0	C[NH+](C)[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	CN(C)[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	mol19568	CN(C)C1CC2c3ccccc3C1c1ccccc12
-1.34	Baltruschat ChEMBL	2	1	CN(C)C(=[OH+])[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=[OH+])N(C)C	CN(C)C(=O)[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=[OH+])N(C)C	mol19570	CN(C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N(C)C
8.66	Baltruschat ChEMBL	1	0	CN(C)CC1=C(C[NH+](C)C)[C@H]2c3ccccc3[C@@H]1c1ccccc12	CN(C)CC1=C(CN(C)C)[C@H]2c3ccccc3[C@@H]1c1ccccc12	mol19571	CN(C)CC1=C(CN(C)C)C2c3ccccc3C1c1ccccc12
8.86	Baltruschat ChEMBL	1	0	C[NH+](C)C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1CO	CN(C)C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1CO	mol19572	CN(C)CC1C2c3ccccc3C(c3ccccc32)C1CO
8.3	Baltruschat ChEMBL	0	-1	CN(C)[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)O,C[NH+](C)[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)[O-]	CN(C)[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)[O-]	mol19573	CN(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O
8.04	Baltruschat ChEMBL	1	0	C[NH+](C)CC1=C[C@H]2c3ccccc3[C@@H]1c1ccccc12	CN(C)CC1=C[C@H]2c3ccccc3[C@@H]1c1ccccc12	mol19574	CN(C)CC1=CC2c3ccccc3C1c1ccccc12
5.27	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1cccc[nH+]1	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1ccccn1	mol19575	CC1C2c3ccccc3C(c3ccccc32)C1C(=O)Nc1ccccn1
9.48	Baltruschat ChEMBL	1	0	C[NH+](C)CCN[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12,CN(C)CC[NH2+][C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	CN(C)CCN[C@H]1C[C@H]2c3ccccc3[C@@H]1c1ccccc12	mol19576	CN(C)CCNC1CC2c3ccccc3C1c1ccccc12
7.48	Baltruschat ChEMBL	1	0	CCOC(=O)[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1[NH+](C)C	CCOC(=O)[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@@H]1N(C)C	mol19578	CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1N(C)C
-0.89	Baltruschat ChEMBL	1	0	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(N)=[OH+]	C[C@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(N)=O	mol19579	CC1C2c3ccccc3C(c3ccccc32)C1C(N)=O
5.27	Baltruschat ChEMBL	1	0	C[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1cc[nH+]cc1	C[C@@H]1[C@H]2c3ccccc3[C@H](c3ccccc32)[C@H]1C(=O)Nc1ccncc1	mol19580	CC1C2c3ccccc3C(c3ccccc32)C1C(=O)Nc1ccncc1
7.97	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19581	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.88	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19581	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
10.13	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19581	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
7.61	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol19582	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
8.56	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19583	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.18	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19583	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.53	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]CC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19584	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.72	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19584	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.55	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]C[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNC[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]C[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19585	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.02	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNC[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]C[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC[C@H](O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19585	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(O)CO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
6.31	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19586	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.1	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19586	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.95	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19586	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.83	Baltruschat ChEMBL	1	0	CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@H]1C	CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C/[C@H]1C	mol19587	CCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(CC=O)CC(C)C(=O)/C=C\C(C)=C/C1C
7.73	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol19588	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.31	Baltruschat ChEMBL	0	-1	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-]	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-]	mol19589	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(N)C(C)C(OC(=O)O)C1(C)OC(=O)O
9.21	Baltruschat ChEMBL	0	-1	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-]	CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)O)[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)O,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H]([NH3+])[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-],CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)[C@@H](N)[C@H](C)[C@@H](OC(=O)[O-])[C@@]1(C)OC(=O)[O-]	mol19589	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(N)C(C)C(OC(=O)O)C1(C)OC(=O)O
7.85	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19590	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.74	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19590	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.81	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)C[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19590	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
7.81	Baltruschat ChEMBL	3	2	""	""	mol19592	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.78	Baltruschat ChEMBL	2	1	""	""	mol19592	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.6	Baltruschat ChEMBL	1	0	""	""	mol19592	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
7.45	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19593	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.43	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19593	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.77	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19593	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.96	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]([NH3+])[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]([NH3+])[C@H](C)[C@@H](O)[C@]1(C)O	mol19594	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
9.95	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H]([NH3+])[C@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O	mol19594	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O
8.79	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@]2(C)O[C@H]2[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@]2(C)O[C@H]2[C@@H]1C	mol19595	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\[C@]2(C)O[C@H]2[C@@H]1C
8.49	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19597	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.54	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19597	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.56	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19598	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.31	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+][C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19598	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.36	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol19599	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
7.55	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O	mol19600	CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
6.81	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19601	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.13	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19601	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.9	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C	mol19601	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
5.61	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19602	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.19	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19602	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.95	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19602	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.18	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol19603	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
9.56	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol19603	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.59	Baltruschat ChEMBL	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19604	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.62	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH2+]CCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19604	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
7.03	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19605	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
8.53	Baltruschat ChEMBL	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19605	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
9.16	Baltruschat ChEMBL	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1C	mol19605	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
6.4	Baltruschat ChEMBL	1	0	Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1	Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1	mol19606	Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
6.35	Baltruschat ChEMBL	1	0	O=C(c1cccs1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1	O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1	mol19607	O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2)CC1
5.23	Baltruschat ChEMBL	1	0	O=C(c1cccs1)N1CC[NH+](CCOc2ccc(Cl)cc2Cl)CC1	O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2Cl)CC1	mol19608	O=C(c1cccs1)N1CCN(CCOc2ccc(Cl)cc2Cl)CC1
7.11	Baltruschat ChEMBL	1	0	Cc1ccccc1OCC[NH+]1CCN(CC(=O)Nc2nccs2)CC1,Cc1ccccc1OCCN1CCN(CC(=O)Nc2[nH+]ccs2)CC1,Cc1ccccc1OCCN1CC[NH+](CC(=O)Nc2nccs2)CC1	Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1	mol19609	Cc1ccccc1OCCN1CCN(CC(=O)Nc2nccs2)CC1
6.74	Baltruschat ChEMBL	1	0	O=C(C[NH+]1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1,O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1[nH+]ccs1,O=C(CN1CC[NH+](CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1	O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1	mol19610	O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1
6.37	Baltruschat ChEMBL	1	0	N#Cc1ccc(OCC[NH+]2CCN(CC(=O)Nc3nccs3)CC2)cc1,N#Cc1ccc(OCCN2CCN(CC(=O)Nc3[nH+]ccs3)CC2)cc1,N#Cc1ccc(OCCN2CC[NH+](CC(=O)Nc3nccs3)CC2)cc1	N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1	mol19611	N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1
3.0	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)[O-])CCNC2=O	mol19612	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
3.1	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c2c(n1CC(=O)O)CCNC2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c2c(n1CC(=O)[O-])CCNC2=O	mol19613	Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c2c(n1CC(=O)O)CCNC2=O
3.1	Baltruschat ChEMBL	0	-1	COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1	COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)[O-])c2C)CCNC3=O)c1	mol19614	COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
3.1	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2[C@H](O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O	Cc1c(Cc2ccccc2[C@H](O)c2ccccc2)c2c(n1CC(=O)[O-])CCNC2=O	mol19615	Cc1c(Cc2ccccc2C(O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
2.9	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C)C2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)[O-])CCN(C)C2=O	mol19616	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C)C2=O
3.3	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(Cc1ccccc1)C2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)[O-])CCN(Cc1ccccc1)C2=O	mol19617	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(Cc1ccccc1)C2=O
2.9	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C(C)C)C2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)[O-])CCN(C(C)C)C2=O	mol19618	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCN(C(C)C)C2=O
3.0	Baltruschat ChEMBL	0	-1	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)[O-])CC(C)(C)NC2=O	mol19619	Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
6.6	Baltruschat ChEMBL	1	0	Clc1ccc(-n2cc(NCCN3CCOCC3)n[nH+]2)cc1Cl,Clc1ccc(-n2cc([NH2+]CCN3CCOCC3)nn2)cc1Cl,Clc1ccc(-n2cc(NCC[NH+]3CCOCC3)nn2)cc1Cl,Clc1ccc(-n2cc(NCCN3CCOCC3)[nH+]n2)cc1Cl	Clc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl	mol19642	Clc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl
6.7	Baltruschat ChEMBL	1	0	Clc1ccc(Cn2cc([NH2+]CCN3CCOCC3)nn2)cc1Cl,Clc1ccc(Cn2cc(NCC[NH+]3CCOCC3)nn2)cc1Cl,Clc1ccc(Cn2cc(NCCN3CCOCC3)[nH+]n2)cc1Cl,Clc1ccc(Cn2cc(NCCN3CCOCC3)n[nH+]2)cc1Cl	Clc1ccc(Cn2cc(NCCN3CCOCC3)nn2)cc1Cl	mol19643	Clc1ccc(Cn2cc(NCCN3CCOCC3)nn2)cc1Cl
7.26	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	mol19644	COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
6.82	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1Cl)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1cccc(Cl)c1Cl)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	mol19645	COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1Cl)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
7.06	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1cccc(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	mol19646	COc1cccc2c1c(NS(=O)(=O)c1cccc(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
6.76	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	mol19647	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
5.6	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1	mol19648	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(F)F)cccc32)c1
5.46	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)(C)O)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(C(C)(C)O)cccc32)c1	mol19649	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)(C)O)cccc32)c1
5.62	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c([C@@H](C)O)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c([C@@H](C)O)cccc32)c1	mol19650	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C(C)O)cccc32)c1
5.66	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1	mol19651	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(CO)cccc32)c1
5.4	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1	mol19652	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(C#N)cccc32)c1
6.12	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2[nH+]c(NS(=O)(=O)c3ccc(Cl)s3)c3c([O-])cccc32)c1,CC(=O)NCc1cccc(Cn2nc([NH2+]S(=O)(=O)c3ccc(Cl)s3)c3c([O-])cccc32)c1,CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1,CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c([O-])cccc32)c1	mol19653	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1
5.62	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1	mol19654	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(F)cccc32)c1
6.03	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(Cl)cccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3c(Cl)cccc32)c1	mol19655	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(Cl)cccc32)c1
5.93	Baltruschat ChEMBL	0	-1	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3ccccc32)c1	CC(=O)NCc1cccc(Cn2nc([N-]S(=O)(=O)c3ccc(Cl)s3)c3ccccc32)c1	mol19656	CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3ccccc32)c1
6.6	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1	mol19657	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
6.54	Baltruschat ChEMBL	0	-1	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1	mol19658	COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
8.2	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)OC	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC	mol19670	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC
10.0	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)OC	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC	mol19670	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC
7.8	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)OC	CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC	mol19671	CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC
7.3	Baltruschat ChEMBL	1	0	CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)c1=O,CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)c[nH+]4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	mol19672	CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
7.6	Baltruschat ChEMBL	1	0	CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)c1=O	CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	mol19673	CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
7.5	Baltruschat ChEMBL	1	0	CC#Cc1c[nH+]cc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1,CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)[NH+]=C(N)c4c(F)cccc43)c2)c1	CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1	mol19674	CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
7.7	Baltruschat ChEMBL	1	0	CCn1cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)c1=O	CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	mol19675	CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
7.4	Baltruschat ChEMBL	1	0	Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cn(C)c1=O,Cc1cc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O	Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O	mol19676	Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O
8.1	Baltruschat ChEMBL	1	0	COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)[nH+]c1C,COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)nc1C,COc1c(C)cc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)nc1C	COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C	mol19677	COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
8.2	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cc1,COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cc1	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1	mol19678	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1
6.2	Baltruschat ChEMBL	1	0	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)F)c2)c2cc(F)cc(F)c21,NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21,NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21	mol19679	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
7.1	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)F)c2)c2cccc(F)c21	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21	mol19680	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
6.8	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)F)c2)c2cccc(F)c21	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21	mol19681	NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21
7.1	Baltruschat ChEMBL	1	0	COc1cc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)ccn1,COc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc[nH+]1,COc1cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)ccn1	COc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1	mol19682	COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1
7.4	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C3CC3)c2)c2cccc(F)c21	NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21	mol19683	NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
8.0	Baltruschat ChEMBL	1	0	Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)[nH+]1,Cc1cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cc(C)n1,Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)n1	Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1	mol19684	Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1
6.4	Baltruschat ChEMBL	1	0	NC1=N[C@@](c2cc[nH+]c(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,NC1=[NH+][C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,NC1=N[C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cnc[nH+]c3)c2)c2cccc(F)c21	NC1=N[C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21	mol19685	NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21
6.9	Baltruschat ChEMBL	1	0	NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)(F)F)c2)c2cccc(F)c21,NC1=[NH+][C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21,NC1=N[C@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21	NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21	mol19686	NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21
7.1	Baltruschat ChEMBL	1	0	NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21,NC1=N[C@](c2ccncc2)(c2cccc(-c3c[nH+]cc(F)c3)c2)c2cccc(F)c21,NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21	NC1=N[C@](c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21	mol19687	NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21
7.2	Baltruschat ChEMBL	1	0	NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21,NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21,NC1=N[C@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)c2cccc(F)c21	NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21	mol19688	NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
7.1	Baltruschat ChEMBL	1	0	NC1=N[C@@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21,NC1=N[C@@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)c2cccc(F)c21,NC1=[NH+][C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21	NC1=N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21	mol19689	NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21
8.4	Baltruschat ChEMBL	1	0	NC1=N[C@@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2ccccc21,NC1=[NH+][C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21,NC1=N[C@@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)c2ccccc21	NC1=N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21	mol19690	NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21
6.2	Baltruschat ChEMBL	1	0	COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)[nH+]c3cc(OC)c(OC)cc13)CC2,COc1cc2c(cc1OC)C[NH+](c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2,COc1cc2c(cc1OC)CN(c1nc([NH+]3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2,COc1cc2c(cc1OC)CN(c1[nH+]c(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2	COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4C[C@@H](O)[C@@H](O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2	mol19691	COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2
6.7	Baltruschat ChEMBL	1	0	COc1cc2[nH+]c(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC,COc1cc2nc([NH+]3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC,COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2cccc[nH+]2)c1OC,COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)[nH+]c(N)c2c(-c2ccccn2)c1OC,COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc([NH3+])c2c(-c2ccccn2)c1OC,COc1cc2nc(N3CCc4c(cccc4[NH2+]S(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC	COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC	mol19692	COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)nc(N)c2c(-c2ccccn2)c1OC
6.5	Baltruschat ChEMBL	2	1	COc1cc2nc([NH+]3CCc4ncccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2[nH+]c([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2[nH+]c(N3CCc4ncccc4C3)nc(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2nc([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2[nH+]ccc[nH+]2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4ncccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)[nH+]c(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2[nH+]c(N3CCc4ncccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)[nH+]c([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)nc(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2[nH+]c(N3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2[nH+]c(N3CCc4ncccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)nc([NH3+])c2c(-c2nccc[nH+]2)c1OC	COc1cc2nc(N3CCc4ncccc4C3)nc([NH3+])c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)[nH+]c(N)c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4[nH+]cccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc([NH+]3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC,COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2nccc[nH+]2)c1OC,COc1cc2[nH+]c(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC	mol19693	COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC
7.5	Baltruschat ChEMBL	1	0	COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ncco2)c1OC,COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2[nH+]cco2)c1OC	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC	mol19694	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ncco2)c1OC
6.9	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc([NH3+])c2c(-c2ccccn2)c1OC,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2cccc[nH+]2)c1OC,COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)[nH+]c(N)c2c(-c2ccccn2)c1OC,COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC	mol19695	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2c(-c2ccccn2)c1OC
6.6	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc([NH3+])c2cc1-c1ccccn1,COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1,COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)[nH+]c(N)c2cc1-c1ccccn1,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1cccc[nH+]1	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1	mol19696	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)nc(N)c2cc1-c1ccccn1
8.5	Baltruschat ChEMBL	1	0	COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC,COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC,COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ccccc2)c1OC	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC	mol19697	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccccc2)c1OC
8.5	Baltruschat ChEMBL	1	0	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc([NH3+])c2c(-c2ccc(F)cc2)c1OC,COc1cc2[nH+]c(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC,COc1cc2nc([NH+]3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC	mol19698	COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC
9.6	Baltruschat ChEMBL	0	-1	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1	Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1	mol19699	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCC2CCN(C)CC2)nc1
7.1	Baltruschat ChEMBL	1	0	Cc1[nH+]n(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)[nH+]c1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc([NH2+]CCCn2ccnc2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2cc[nH+]c2)nc1,Cc1nn(C)c(C)c1[NH2+]S(=O)(=O)c1ccc(NCCCn2ccnc2)nc1	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1	mol19700	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCCn2ccnc2)nc1
7.9	Baltruschat ChEMBL	1	0	Cc1nn(C)c(C)c1[NH2+]S(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCC[NH+]2CCN(C)CC2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)[nH+]c1,Cc1[nH+]n(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CC[NH+](C)CC2)nc1,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc([NH2+]CCN2CCN(C)CC2)nc1	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1	mol19701	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(C)CC2)nc1
9.3	Baltruschat ChEMBL	0	-1	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCNCC2)nc1	Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1ccc(NCCN2CCNCC2)nc1	mol19702	Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCNCC2)nc1
7.8	Baltruschat ChEMBL	0	-1	C=CCc1cc(Cn2c(CC)[nH+]c3c(C)cc(C)nc32)cc([N+](=O)[O-])c1[O-],C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)[nH+]c32)cc([N+](=O)[O-])c1[O-],C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O	C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1[O-]	mol19703	C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O
7.2	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(Br)c([O-])c(Br)c1,CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(Br)c([O-])c(Br)c1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c([O-])c(Br)c1	mol19704	CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1
10.5	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(C(=O)OC)c1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(I)c([O-])c(C(=O)OC)c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(C(=O)OC)c1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(C(=O)OC)c1	mol19705	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(C(=O)OC)c1
7.2	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(I)c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(I)c1,CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(I)c([O-])c(I)c1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(I)c1	mol19706	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(I)c1
6.8	Baltruschat ChEMBL	0	-1	CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1,CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1,CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1	mol19707	CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1
8.4	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CC[NH2+]C2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1,O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)cc[nH+]1)c1cccc(OC(F)(F)F)c1	O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	mol19708	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
8.5	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CC[NH2+]C2)CNC3=O)ccn1)c1ccc2ccccc2c1,O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCNC2)CNC3=O)cc[nH+]1)c1ccc2ccccc2c1	O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1	mol19709	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
8.2	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)cc[nH+]1)c1cccc(OC(F)(F)F)c1,O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCC[NH2+]C2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	mol19710	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
8.2	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)cc[nH+]1)c1ccc2ccccc2c1,O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCC[NH2+]C2)CNC3=O)ccn1)c1ccc2ccccc2c1	O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1	mol19711	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1
8.4	Baltruschat ChEMBL	1	0	C[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12,CN1CCC2(CC1)CNC(=O)c1cc(-c3cc[nH+]c(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12	mol19712	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12
9.1	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)cc[nH+]1)c1cccc(OC(F)(F)F)c1,O=C(Nc1cc(-c2cc3c([nH]2)C2(CC[NH2+]CC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1	mol19713	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
8.3	Baltruschat ChEMBL	1	0	C[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12,CN1CCC2(CC1)CNC(=O)c1cc(-c3cc[nH+]c(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12	mol19714	CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12
9.2	Baltruschat ChEMBL	1	0	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)cc[nH+]1)c1ccc2ccccc2c1,O=C(Nc1cc(-c2cc3c([nH]2)C2(CC[NH2+]CC2)CNC3=O)ccn1)c1ccc2ccccc2c1	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1	mol19715	O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1
12.48	Baltruschat ChEMBL	0	-1	COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CNC(N)=[NH2+])cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(N)=[NH2+])c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(=[N-])N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CNC(=N)N)cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CNC(=[N-])N)cc2oc3cc(OC[C@H](O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	mol19716	COc1c(OCC(O)CNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
11.27	Baltruschat ChEMBL	0	-1	COc1c(OC[C@H](O)C[NH+]2CCCC2)cc2oc3cc(OC[C@H](O)CN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)CN2CCCC2)cc2oc3cc(OC[C@H](O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)CN2CCCC2)cc2oc3cc(OC[C@H](O)C[NH+]4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OC[C@H](O)CN2CCCC2)cc2oc3cc(OC[C@H](O)CN4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol19717	COc1c(OCC(O)CN2CCCC2)cc2oc3cc(OCC(O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
11.22	Baltruschat ChEMBL	0	-1	COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)C[NH+]2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)C[NH+]4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol19718	COc1c(OCC(O)CN2CCCCC2)cc2oc3cc(OCC(O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
9.55	Baltruschat ChEMBL	0	-1	COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)C[NH+]4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CC[NH2+]CC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)C[NH+]2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@@H](O)CN2CC[NH2+]CC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OC[C@@H](O)CN2CCNCC2)cc2oc3cc(OC[C@@H](O)CN4CCNCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol19719	COc1c(OCC(O)CN2CCNCC2)cc2oc3cc(OCC(O)CN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
10.54	Baltruschat ChEMBL	0	-1	COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)C[NH3+])cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C,COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)C[NH3+])c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	COc1c(OC[C@H](O)CN)cc2oc3cc(OC[C@@H](O)CN)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	mol19720	COc1c(OCC(O)CN)cc2oc3cc(OCC(O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
4.63	Baltruschat ChEMBL	1	0	COc1ccc([C@](CC[C@H]([NH3+])C(F)(F)F)(c2ccccc2)c2ccc(C)cc2)cc1	COc1ccc([C@](CC[C@H](N)C(F)(F)F)(c2ccccc2)c2ccc(C)cc2)cc1	mol19725	COc1ccc(C(CCC(N)C(F)(F)F)(c2ccccc2)c2ccc(C)cc2)cc1
7.11	Baltruschat ChEMBL	1	0	COc1ccc([C@@](CC(F)(F)C[NH3+])(c2ccccc2)c2ccc(C)cc2)cc1	COc1ccc([C@@](CC(F)(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1	mol19726	COc1ccc(C(CC(F)(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1
7.86	Baltruschat ChEMBL	1	0	COc1ccc([C@@](C[C@H](F)C[NH3+])(c2ccccc2)c2ccc(C)cc2)cc1	COc1ccc([C@@](C[C@H](F)CN)(c2ccccc2)c2ccc(C)cc2)cc1	mol19727	COc1ccc(C(CC(F)CN)(c2ccccc2)c2ccc(C)cc2)cc1
9.86	Baltruschat ChEMBL	1	0	COc1ccc(C(CCC[NH3+])(c2ccccc2)c2ccccc2)cc1	COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1	mol19728	COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
8.5	Baltruschat ChEMBL	1	0	Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1	Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1	mol19729	Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
7.8	Baltruschat ChEMBL	1	0	C[C@H]1SC(N)=[NH+][C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12,C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3c[nH+]n(C)c3)C[C@@H]12	C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12	mol19730	C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
7.7	Baltruschat ChEMBL	1	0	Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)on1,Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o[nH+]1	Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1	mol19731	Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
7.8	Baltruschat ChEMBL	1	0	Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)n1,Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)[nH+]1	Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1	mol19732	Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
7.0	Baltruschat ChEMBL	1	0	Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)[nH+]1,Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)n1	Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1	mol19733	Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
7.0	Baltruschat ChEMBL	1	0	Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)o[nH+]1,Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)on1	Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1	mol19734	Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
7.2	Baltruschat ChEMBL	1	0	Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c[nH+]1,Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=[NH+][C@@]3(c3ccc(F)cc3F)CO2)cn1	Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1	mol19735	Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
6.88	Baltruschat ChEMBL	1	0	NCC(F)(F)CC[C@@H]([NH3+])C(=O)O,[NH3+]CC(F)(F)CC[C@@H]([NH3+])C(=O)[O-],N[C@H](CCC(F)(F)C[NH3+])C(=O)O	NCC(F)(F)CC[C@@H]([NH3+])C(=O)[O-],NCC(F)(F)CC[C@@H](N)C(=O)O,N[C@H](CCC(F)(F)C[NH3+])C(=O)[O-]	mol19736	NCC(F)(F)CCC(N)C(=O)O
10.19	Baltruschat ChEMBL	0	-1	CC(C)(C[NH3+])CC[C@H](N)C(=O)[O-],CC(C)(CN)CC[C@H](N)C(=O)O,CC(C)(CN)CC[C@H]([NH3+])C(=O)[O-]	CC(C)(CN)CC[C@H](N)C(=O)[O-]	mol19737	CC(C)(CN)CCC(N)C(=O)O
5.05	Baltruschat ChEMBL	0	-1	C[C@H]([C@H]1C[C@H]1C(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@H]1C[C@H]1C(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol19738	CC(C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)[C@H]1C[C@H]1C(=O)O
5.02	Baltruschat ChEMBL	0	-1	C[C@H]([C@@H]1C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@@H]1C[C@@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol19739	C[C@H]([C@@H]1C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.04	Baltruschat ChEMBL	0	-1	C[C@H]([C@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H]([C@H]1C[C@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol19740	C[C@H]([C@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
5.04	Baltruschat ChEMBL	0	-1	C[C@H]([C@@H]1C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	C[C@H]([C@@H]1C[C@@H]1C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	mol19741	CC(C1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CCC4(C)[C@H]3CCC12C)[C@@H]1C[C@@H]1C(=O)O
5.8	Baltruschat ChEMBL	0	-1	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)[N-]c3ccncn3)ccc21	mol19742	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
3.8	Baltruschat ChEMBL	0	-1	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)[N-]c3ncns3)ccc21	mol19743	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21
7.0	Baltruschat ChEMBL	0	-1	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)[N-]c3nccs3)ccc21	mol19744	N#Cc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
7.27	Baltruschat ChEMBL	0	-1	O=C1Cn2c(cc3ccccc32)C(=O)N1O	O=C1Cn2c(cc3ccccc32)C(=O)N1[O-]	mol19745	O=C1Cn2c(cc3ccccc32)C(=O)N1O
7.27	Baltruschat ChEMBL	0	-1	COc1ccc2c(c1)cc1n2CC(=O)N(O)C1=O	COc1ccc2c(c1)cc1n2CC(=O)N([O-])C1=O	mol19746	COc1ccc2c(c1)cc1n2CC(=O)N(O)C1=O
7.27	Baltruschat ChEMBL	0	-1	O=C1Cn2c(cc3cc(F)ccc32)C(=O)N1O	O=C1Cn2c(cc3cc(F)ccc32)C(=O)N1[O-]	mol19747	O=C1Cn2c(cc3cc(F)ccc32)C(=O)N1O
7.27	Baltruschat ChEMBL	0	-1	O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1O	O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1[O-]	mol19748	O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1O
7.27	Baltruschat ChEMBL	0	-1	O=C1Cn2c(cc3cc(O)ccc32)C(=O)N1O	O=C1Cn2c(cc3cc(O)ccc32)C(=O)N1[O-],O=C1Cn2c(cc3cc([O-])ccc32)C(=O)N1O	mol19749	O=C1Cn2c(cc3cc(O)ccc32)C(=O)N1O
9.3	Baltruschat ChEMBL	0	-1	O=C1Cn2c(cc3ccccc32)C(=O)N1	O=C1Cn2c(cc3ccccc32)C(=O)[N-]1	mol19750	O=C1Cn2c(cc3ccccc32)C(=O)N1
2.85	Baltruschat ChEMBL	0	-1	O=C(O)C(=O)CC(=O)c1ccccc1	O=C([O-])C(=O)CC(=O)c1ccccc1	mol19751	O=C(O)C(=O)CC(=O)c1ccccc1
3.83	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)[O-]	mol19752	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)O
3.86	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(F)cc(Cl)c2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)[O-]	mol19753	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)O
3.85	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(F)c2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(F)cc(F)c2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(F)c2n1CC(=O)[O-]	mol19754	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(F)c2n1CC(=O)O
3.88	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(Cl)c2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(Cl)cc(Cl)c2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(Cl)c2n1CC(=O)[O-]	mol19755	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(Cl)c2n1CC(=O)O
3.86	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(Cl)cc(F)c2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)[O-]	mol19756	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)O
3.98	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cccc(Br)c2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)[O-]	mol19757	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O
4.07	Baltruschat ChEMBL	0	-1	COc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O,COc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)[nH+]1)c(C)n2CC(=O)[O-]	COc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)[O-]	mol19758	COc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O
4.0	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)[O-]	mol19759	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O
4.16	Baltruschat ChEMBL	0	-1	Cc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O,Cc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)[nH+]1)c(C)n2CC(=O)[O-]	Cc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)[O-]	mol19760	Cc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O
4.02	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(F)ccc2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)[O-]	mol19761	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)O
4.03	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(Cl)ccc2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)[O-]	mol19762	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O
4.03	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(Br)ccc2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Br)ccc2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Br)ccc2n1CC(=O)[O-]	mol19763	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Br)ccc2n1CC(=O)O
4.15	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2ccccc2n1CC(=O)[O-],Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)O	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)[O-]	mol19764	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)O
3.83	Baltruschat ChEMBL	0	-1	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)O,Cc1c(-c2ccc(=O)n(Cc3ccccc3)[nH+]2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)[O-]	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)[O-]	mol19765	Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)O
9.8	Baltruschat ChEMBL	0	-1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(C[O-])c1ccccc1)C1CCNCC1	mol19766	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1
6.6	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[NH+](C)C[C@@H]1F	CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1	mol19767	CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
7.6	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[NH+](C)C[C@H]1F	CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1	mol19768	CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
4.9	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](CC(F)F)CC1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1	mol19769	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1
7.5	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](C2CC2)CC1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1	mol19770	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1
7.6	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](CCF)CC1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1	mol19771	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1
9.1	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](CC2CC2)CC1	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1	mol19772	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC2CC2)CC1
8.8	Baltruschat ChEMBL	1	0	CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](C)CC1	CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1	mol19773	CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1
9.37	Baltruschat ChEMBL	1	0	C[NH+](CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)CC1CC1	CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)CC1CC1	mol19774	CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)CC1CC1
7.48	Baltruschat ChEMBL	1	0	C[NH+](CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1	CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1	mol19775	CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
8.18	Baltruschat ChEMBL	1	0	C=CC[NH+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1	C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1	mol19776	C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
9.05	Baltruschat ChEMBL	1	0	C[NH+](CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1	CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1	mol19777	CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
5.25	Baltruschat ChEMBL	1	0	O=C(Nc1cccnc1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1ccc[nH+]c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19778	O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
3.85	Baltruschat ChEMBL	2	1	O=C(Nc1c[nH+]ccc1Cl)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1c[nH+]ccc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cnccc1Cl)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19779	O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
1.9	Baltruschat ChEMBL	2	1	N#Cc1cc[nH+]cc1NC(=O)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	N#Cc1ccncc1NC(=O)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,N#Cc1cc[nH+]cc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19780	N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
0.6	Baltruschat ChEMBL	2	1	O=C(Nc1c[nH+]cc[nH+]1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cncc[nH+]1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1c[nH+]ccn1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1c[nH+]ccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cnccn1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cncc[nH+]1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19781	O=C(Nc1cnccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
-2.97	Baltruschat ChEMBL	3	2	[OH+]=C(Nc1cco[nH+]1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1cco[nH+]1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19782	O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
2.5	Baltruschat ChEMBL	2	1	O=C(Nc1cc[nH][nH+]1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1cc[nH]n1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cc[nH][nH+]1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19783	O=C(Nc1cc[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
-4.7	Baltruschat ChEMBL	3	2	[OH+]=C(Nc1[nH+]oc2ccccc12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1[nH+]oc2ccccc12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol19784	O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
7.92	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[n-]2)OC(F)(F)O4)c1	mol19785	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
4.29	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1	COc1ccnc(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	mol19785	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
8.35	Baltruschat ChEMBL	0	-1	COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)c(C)c1OC	mol19786	COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC
3.73	Baltruschat ChEMBL	2	1	COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c(C)c1OC,COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC	mol19786	COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c(C)c1OC
8.52	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1OC	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c1OC	mol19787	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1OC
3.9	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1OC,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1OC	mol19787	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1OC
7.91	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)c1	mol19788	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1
4.25	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1	COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1	mol19788	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1
8.31	Baltruschat ChEMBL	1	0	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)nc2cc1OC(F)F,COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)[nH+]c2cc1OC(F)F	COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F	mol19789	COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F
4.96	Baltruschat ChEMBL	2	1	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)[nH+]c2cc1OC(F)F	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)nc2cc1OC(F)F,COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)[nH+]c2cc1OC(F)F	mol19789	COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F
8.23	Baltruschat ChEMBL	1	0	COc1c(C)cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C,COc1c(C)c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	COc1c(C)cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	mol19790	COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
4.16	Baltruschat ChEMBL	2	1	COc1c(C)c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C	COc1c(C)cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C,COc1c(C)c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	mol19790	COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
8.03	Baltruschat ChEMBL	0	-1	COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC	COc1cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[n-]2)cc1OC	mol19791	COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC
3.75	Baltruschat ChEMBL	2	1	COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)cc1OC	COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC,COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)cc1OC	mol19791	COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC
7.97	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC	COc1ccnc(C[S@+]([O-])c2nc3cc4c(cc3[n-]2)OC(F)(F)O4)c1OC	mol19792	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC
3.84	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1OC	COc1ccnc(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1OC,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC	mol19792	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1OC
8.61	Baltruschat ChEMBL	0	-1	COc1cnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c(C)c1OC	mol19793	COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC
3.72	Baltruschat ChEMBL	2	1	COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c(C)c1OC,COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC	mol19793	COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC
7.76	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	COc1ccnc(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC	mol19794	COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC
3.76	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	mol19794	COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC
8.0	Baltruschat ChEMBL	0	-1	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)ncc1C	mol19795	COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C
4.95	Baltruschat ChEMBL	1	0	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)[nH+]cc1C,COc1cc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)ncc1C	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C	mol19795	COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C
8.08	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1OC	COc1ccnc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC	mol19796	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC
3.86	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1OC	mol19796	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC
8.51	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c1C	mol19797	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C
4.97	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C,COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C	mol19797	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C
7.93	Baltruschat ChEMBL	1	0	COc1ccnc(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	COc1ccnc(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	mol19798	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C
4.73	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C	COc1ccnc(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	mol19798	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C
8.75	Baltruschat ChEMBL	1	0	CCOc1c(Cl)cc([NH+]2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1,CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1	CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1	mol19799	CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCCN)c(C)c1
2.99	Baltruschat ChEMBL	1	0	CCS(=O)(=O)[NH+]1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c[nH+]2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	mol19820	CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
4.79	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(Cl)cn1)[C@H]1C[NH+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,O=C(Nc1ccc(Cl)c[nH+]1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F	mol19821	O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
7.55	Baltruschat ChEMBL	1	0	CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)c[nH+]2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,CC(C)[NH+]1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	mol19822	CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
2.75	Baltruschat ChEMBL	1	0	COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c[nH+]2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1	mol19823	COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
4.6	Baltruschat ChEMBL	0	-1	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C	mol19824	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
4.6	Baltruschat ChEMBL	0	-1	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccccc3)CC2)nc1C	mol19825	CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C
3.4	Baltruschat ChEMBL	0	-1	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3ccc(C)cc3)C2)nc1C	mol19826	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C
3.6	Baltruschat ChEMBL	0	-1	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[N-]S(=O)(=O)Cc3ccccc3)C2)nc1C	mol19827	CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccccc3)C2)nc1C
11.3	Baltruschat ChEMBL	0	-1	COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	COC(=O)[N-]c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	mol19828	COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
4.2	Baltruschat ChEMBL	1	0	COC(=O)Nc1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl,COC(=O)Nc1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl,COC(=O)Nc1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	mol19828	COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
12.8	Baltruschat ChEMBL	0	-1	CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	CC(=O)[N-]c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	mol19829	CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
4.1	Baltruschat ChEMBL	1	0	CC(=O)Nc1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl,CC(=O)Nc1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl,CC(=O)Nc1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl	CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	mol19829	CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
9.8	Baltruschat ChEMBL	0	-1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c([N-]C(=O)c3cccnc3)nc2n1	mol19830	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1
4.1	Baltruschat ChEMBL	1	0	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2[nH+]1,Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc[nH+]c3)nc2n1,Cc1nc2nc(NC(=O)c3cccnc3)c(-c3c(Cl)cccc3Cl)cc2c[nH+]1,Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)[nH+]c2n1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1	mol19830	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1
10.7	Baltruschat ChEMBL	0	-1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c([N-]C(=O)c3ccco3)nc2n1	mol19831	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1
4.3	Baltruschat ChEMBL	1	0	Cc1nc2nc(NC(=O)c3ccco3)c(-c3c(Cl)cccc3Cl)cc2c[nH+]1,Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2[nH+]1,Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)[nH+]c2n1	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1	mol19831	Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1
2.9	Baltruschat ChEMBL	2	1	CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2[nH+]c(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)[nH+]c(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)[nH+]c(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1	CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)n1	mol19832	CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
3.4	Baltruschat ChEMBL	1	0	COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)[nH+]3)n2)C1,COC1C[NH+](c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1,COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4[nH+]c(C)cc4C)n3)n2)C1,COC1CN(c2cccc(-c3cc(NC(C)=O)[nH+]c(-n4nc(C)cc4C)n3)n2)C1,COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)[nH+]2)C1	COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1	mol19833	COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
3.5	Baltruschat ChEMBL	1	0	CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc([O-])c2)[nH+]c(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2c[nH+]cc([O-])c2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2c[nH+]cc(O)c2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc(O)c2)[nH+]c(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc([O-])c2)nc(-n2[nH+]c(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2c[nH+]cc([O-])c2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cncc([O-])c2)[nH+]c(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2c[nH+]cc([O-])c2)[nH+]c(-n2nc(C)cc2C)n1	CC(=O)Nc1cc(-c2cncc([O-])c2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc([O-])c2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2c[nH+]cc([O-])c2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cncc([O-])c2)[nH+]c(-n2nc(C)cc2C)n1	mol19834	CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
3.6	Baltruschat ChEMBL	1	0	CCC(=O)Nc1cc(-c2c[nH+]cc(OC)c2)nc(-n2nc(C)cc2C)n1,CCC(=O)Nc1cc(-c2cncc(OC)c2)[nH+]c(-n2nc(C)cc2C)n1,CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)[nH+]1,CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2[nH+]c(C)cc2C)n1	CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1	mol19835	CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
5.3	Baltruschat ChEMBL	1	0	COc1c[nH+]cc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1,COc1cncc(-c2cc(NC(=O)CN3CCOCC3)[nH+]c(-n3nc(C)cc3C)n2)c1,COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3[nH+]c(C)cc3C)n2)c1,COc1cncc(-c2cc(NC(=O)C[NH+]3CCOCC3)nc(-n3nc(C)cc3C)n2)c1,COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)[nH+]2)c1	COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1	mol19836	COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
7.6	Baltruschat ChEMBL	1	0	CC(=O)Nc1cc(-c2cccc([NH+]3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)[nH+]2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2[nH+]c(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CC[NH+](C)CC3)n2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)[nH+]c(-n2nc(C)cc2C)n1	CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1	mol19837	CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
9.98	Baltruschat ChEMBL	0	-1	CCOC(=O)c1c[nH+]c2c(c(C)nn2C)c1Nc1ccc([O-])cc1,CCOC(=O)c1cnc2c(c(C)[nH+]n2C)c1Nc1ccc([O-])cc1,CCOC(=O)c1cnc2c(c(C)nn2C)c1[NH2+]c1ccc([O-])cc1,CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(O)cc1	CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc([O-])cc1	mol19840	CCOC(=O)c1cnc2c(c(C)nn2C)c1Nc1ccc(O)cc1
12.1	Baltruschat ChEMBL	0	-1	Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n[nH]1	Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n[n-]1	mol19852	Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n[nH]1
10.1	Baltruschat ChEMBL	1	0	Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C,Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)[nH+]oc1C,Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C	mol19853	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
10.1	Baltruschat ChEMBL	1	0	Cc1[nH+]c(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)co1,Cc1nc(C(=O)Nc2ccc(N3CC[C@H]([NH+]4CCC[C@@H]4C)C3)cc2C)co1,Cc1nc(C(=O)Nc2ccc([NH+]3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)co1	Cc1nc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)co1	mol19854	Cc1nc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)co1
10.1	Baltruschat ChEMBL	1	0	Cc1cc(C(=O)Nc2ccc(N3CC[C@H]([NH+]4CCC[C@@H]4C)C3)cc2C)on1,Cc1cc(C(=O)Nc2ccc([NH+]3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)on1,Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)o[nH+]1	Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)on1	mol19855	Cc1cc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)on1
10.1	Baltruschat ChEMBL	1	0	Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1,Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)[nH+]1,Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1	mol19856	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(C)n(C)n1
10.1	Baltruschat ChEMBL	1	0	Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccco1,Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccco1	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccco1	mol19857	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccco1
10.1	Baltruschat ChEMBL	1	0	Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1,Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1	mol19858	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccoc1
10.1	Baltruschat ChEMBL	1	0	Cc1cccc(C(=O)Nc2ccc(N3CC[C@H]([NH+]4CCC[C@@H]4C)C3)cc2C)n1,Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)[nH+]1,Cc1cccc(C(=O)Nc2ccc([NH+]3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1	Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1	mol19859	Cc1cccc(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2C)n1
10.1	Baltruschat ChEMBL	1	0	Cc1cc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C,Cc1cc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	mol19860	Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
10.0	Baltruschat ChEMBL	0	-1	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1	mol19861	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1
9.9	Baltruschat ChEMBL	1	0	Cc1[nH+]c(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12,Cc1nc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12,Cc1nc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12	mol19862	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12
9.9	Baltruschat ChEMBL	1	0	Cc1nc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1,Cc1nc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1,Cc1[nH+]c(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1	mol19863	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)Cc1ccccc1
9.9	Baltruschat ChEMBL	1	0	Cc1nc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1,Cc1[nH+]c(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1,Cc1nc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1	mol19864	Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccccc1
6.7	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH+]ccn3C)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH+]ccn3C)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nccn3C)cc2)cc1OC	mol19865	COc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC
3.6	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(N)=O)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(C(N)=O)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC	mol19866	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(N)=O)c[nH]3)cc2)cc1OC
3.8	Baltruschat ChEMBL	3	2	O[C@H](C[NH2+]CCc1cc[nH+]cc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1	O[C@H](CNCCc1cc[nH+]cc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,O[C@H](C[NH2+]CCc1ccncc1)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,O[C@H](C[NH2+]CCc1cc[nH+]cc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1	mol19867	OC(CNCCc1ccncc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
3.95	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(Cc3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC	mol19868	COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC
5.65	Baltruschat ChEMBL	2	1	CC(C)[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1	CC(C)NC[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1,CC(C)[NH2+]C[C@H](O)COc1ccc(-c2ncc[nH]2)cc1	mol19869	CC(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
6.2	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC	mol19870	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
5.9	Baltruschat ChEMBL	2	1	COCCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1	COCCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1,COCCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1	mol19871	COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
4.55	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2C)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2C)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC	mol19872	COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC
5.2	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OCc3[nH]cc[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(OCc3[nH]cc[nH+]3)cc2)cc1OC	mol19873	COc1ccc(CCNCC(O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC
3.65	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC	mol19874	COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2)cc1OC
4.02	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2Cl)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2Cl)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC	mol19875	COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC
5.45	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(CCc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(CCc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC	mol19876	COc1ccc(CCNCC(O)COc2ccc(CCc3nc(-c4cccs4)c[nH]3)cc2)cc1OC
5.5	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(COCc3[nH]cc[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(COCc3[nH]cc[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC	mol19877	COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC
6.35	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2OC)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2OC)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC	mol19878	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC
6.32	Baltruschat ChEMBL	2	1	CC(C)[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc(C(C)C)[nH+]2)cc1	CC(C)NC[C@H](O)COc1ccc(-c2[nH]cc(C(C)C)[nH+]2)cc1,CC(C)[NH2+]C[C@H](O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1	mol19879	CC(C)NCC(O)COc1ccc(-c2nc(C(C)C)c[nH]2)cc1
4.0	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]c(C)c(C(C)=O)[nH+]3)cc2)cc1OC	mol19880	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)=O)c(C)[nH]3)cc2)cc1OC
6.42	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(C(C)(C)C)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC	mol19881	COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC
3.75	Baltruschat ChEMBL	2	1	CC(C)[NH2+]C[C@@H](O)COc1ccc(Cc2[nH]cc(Br)[nH+]2)cc1	CC(C)NC[C@@H](O)COc1ccc(Cc2[nH]cc(Br)[nH+]2)cc1,CC(C)[NH2+]C[C@@H](O)COc1ccc(Cc2nc(Br)c[nH]2)cc1	mol19882	CC(C)NCC(O)COc1ccc(Cc2nc(Br)c[nH]2)cc1
3.6	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)=O)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(C(C)=O)[nH+]3)cc2)cc1OC	mol19883	COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)=O)c[nH]3)cc2)cc1OC
3.8	Baltruschat ChEMBL	2	1	CCOC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1	CCOC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1,CCOC(=O)c1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1	mol19884	CCOC(=O)c1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
4.79	Baltruschat ChEMBL	2	1	CCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1	CCCNC[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,CCC[NH2+]C[C@@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1	mol19885	CCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
4.99	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3nc(-c4cccs4)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(Cc3[nH]cc(-c4cccs4)[nH+]3)cc2)cc1OC	mol19886	COc1ccc(CCNCC(O)COc2ccc(Cc3nc(-c4cccs4)c[nH]3)cc2)cc1OC
3.48	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]cc(Cl)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]cc(Cl)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC	mol19887	COc1ccc(CCNCC(O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC
3.62	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3[nH]c(Cl)c(C)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@H](O)COc2ccc(-c3[nH]c(Cl)c(C)[nH+]3)cc2)cc1OC	mol19888	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC
3.54	Baltruschat ChEMBL	3	2	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(CN4CCOCC4)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C[NH+]4CCOCC4)c[nH]3)cc2)cc1OC	mol19889	COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC
4.92	Baltruschat ChEMBL	2	1	COCc1[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]c1C	COCc1[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)nc1C,COCc1[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]c1C	mol19890	COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C
3.6	Baltruschat ChEMBL	3	2	CCCCNC(=[OH+])NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1,CCCCNC(=[OH+])NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2nc(C)c[nH]2)cc1,CCCCNC(=[OH+])NCCNC[C@@H]([OH2+])COc1ccc(-c2[nH]cc(C)[nH+]2)cc1,CCCCNC(=O)NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2[nH]cc(C)[nH+]2)cc1	CCCCNC(=O)NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1	mol19891	CCCCNC(=O)NCCNCC(O)COc1ccc(-c2nc(C)c[nH]2)cc1
6.65	Baltruschat ChEMBL	2	1	CC(C)(C)[NH2+]C[C@H](O)COc1ccc(Cc2[nH]cc(-c3cccs3)[nH+]2)cc1	CC(C)(C)[NH2+]C[C@H](O)COc1ccc(Cc2nc(-c3cccs3)c[nH]2)cc1,CC(C)(C)NC[C@H](O)COc1ccc(Cc2[nH]cc(-c3cccs3)[nH+]2)cc1	mol19892	CC(C)(C)NCC(O)COc1ccc(Cc2nc(-c3cccs3)c[nH]2)cc1
7.01	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3[nH]cc(C)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(Cc3[nH]cc(C)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC	mol19893	COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC
3.65	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(CCc3[nH]cc(Br)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@H](O)COc2ccc(CCc3[nH]cc(Br)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC	mol19894	COc1ccc(CCNCC(O)COc2ccc(CCc3nc(Br)c[nH]3)cc2)cc1OC
6.93	Baltruschat ChEMBL	2	1	Cc1c[nH]c(Cc2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)[nH+]1	Cc1c[nH]c(Cc2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)n1,Cc1c[nH]c(Cc2ccc(OC[C@H](O)CNC(C)(C)C)cc2)[nH+]1	mol19895	Cc1c[nH]c(Cc2ccc(OCC(O)CNC(C)(C)C)cc2)n1
5.7	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2Br)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C)[nH+]3)cc2Br)cc1OC	mol19896	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC
5.25	Baltruschat ChEMBL	2	1	CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1	CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1,CCOCc1c[nH]c(-c2ccc(OC[C@@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1	mol19897	CCOCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
6.72	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]c(C)c(C)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]c(C)c(C)[nH+]3)cc2)cc1OC	mol19898	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC
5.8	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]c(C)c(Br)[nH+]3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]c(C)c(Br)[nH+]3)cc2)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC	mol19899	COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC
5.75	Baltruschat ChEMBL	2	1	O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1	O=C(NCC[NH2+]C[C@H](O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1,O=C(NCCNC[C@H](O)COc1ccc(-c2[nH]cc[nH+]2)cc1)Nc1ccccc1	mol19900	O=C(NCCNCC(O)COc1ccc(-c2ncc[nH]2)cc1)Nc1ccccc1
4.9	Baltruschat ChEMBL	2	1	CC(C)[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1	CC(C)NC[C@@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,CC(C)[NH2+]C[C@@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1	mol19901	CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
4.5	Baltruschat ChEMBL	2	1	CCOCC[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1	CCOCCNC[C@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,CCOCC[NH2+]C[C@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1	mol19902	CCOCCNCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
4.6	Baltruschat ChEMBL	2	1	CCOCC[NH2+]C[C@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1	CCOCCNC[C@H](O)COc1ccc(-c2[nH]cc(-c3cccs3)[nH+]2)cc1,CCOCC[NH2+]C[C@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1	mol19903	CCOCCNC[C@H](O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
6.78	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C(C)C)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C(C)C)[nH+]3)cc2)cc1OC	mol19904	COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC
8.4	Baltruschat ChEMBL	1	0	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3ncco3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH+]cco3)cc2)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3ncco3)cc2)cc1OC	mol19905	COc1ccc(CCNCC(O)COc2ccc(-c3ncco3)cc2)cc1OC
5.64	Baltruschat ChEMBL	2	1	COCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1	COCc1c[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1,COCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1	mol19906	COCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1
3.3	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2Cl)cc1OC	COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2Cl)cc1OC,COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC	mol19907	COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC
5.55	Baltruschat ChEMBL	2	1	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(CO)[nH+]3)cc2)cc1OC	COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC,COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(CO)[nH+]3)cc2)cc1OC	mol19908	COc1ccc(CCNCC(O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC
6.11	Baltruschat ChEMBL	0	-1	Cn1nc([O-])c(C[C@@H](N)C(=O)O)[nH+]1,Cn1nc(C[C@@H](N)C(=O)[O-])c(O)[nH+]1,Cn1nc([O-])c(C[C@@H]([NH3+])C(=O)O)n1,Cn1nc(O)c(C[C@@H](N)C(=O)[O-])[nH+]1,Cn1nc([O-])c(C[C@@H]([NH3+])C(=O)[O-])[nH+]1,Cn1nc(O)c(C[C@@H]([NH3+])C(=O)[O-])n1,Cn1nc(O)c(C[C@@H](N)C(=O)O)n1	Cn1nc([O-])c(C[C@@H](N)C(=O)[O-])[nH+]1,Cn1nc([O-])c(C[C@@H](N)C(=O)O)n1,Cn1nc(O)c(C[C@@H](N)C(=O)[O-])n1,Cn1nc([O-])c(C[C@@H]([NH3+])C(=O)[O-])n1	mol19909	Cn1nc(O)c(CC(N)C(=O)O)n1
3.24	Baltruschat ChEMBL	0	-1	CCOC(=O)c1[nH+]onc1[O-],CCOC(=O)c1nonc1O	CCOC(=O)c1nonc1[O-]	mol19910	CCOC(=O)c1nonc1O
4.21	Baltruschat ChEMBL	0	-1	CCOC(=O)c1nsnc1O,CCOC(=O)c1[nH+]snc1[O-]	CCOC(=O)c1nsnc1[O-]	mol19911	CCOC(=O)c1nsnc1O
6.71	Baltruschat ChEMBL	0	-1	CCOC(=O)c1cn(C)nc1O	CCOC(=O)c1cn(C)nc1[O-]	mol19912	CCOC(=O)c1cn(C)nc1O
5.38	Baltruschat ChEMBL	0	-1	CCOC(=O)c1c([O-])n[nH+]n1Cc1ccccc1,CCOC(=O)c1c(O)nnn1Cc1ccccc1	CCOC(=O)c1c([O-])nnn1Cc1ccccc1	mol19913	CCOC(=O)c1c(O)nnn1Cc1ccccc1
5.14	Baltruschat ChEMBL	0	-1	CCOC(=O)c1nn(Cc2ccccc2)nc1O,CCOC(=O)c1[nH+]n(Cc2ccccc2)nc1[O-]	CCOC(=O)c1nn(Cc2ccccc2)nc1[O-]	mol19914	CCOC(=O)c1nn(Cc2ccccc2)nc1O
6.22	Baltruschat ChEMBL	0	-1	CCOC(=O)c1nnn(Cc2ccccc2)c1O,CCOC(=O)c1[nH+]nn(Cc2ccccc2)c1[O-],CCOC(=O)c1n[nH+]n(Cc2ccccc2)c1[O-]	CCOC(=O)c1nnn(Cc2ccccc2)c1[O-]	mol19915	CCOC(=O)c1nnn(Cc2ccccc2)c1O
5.54	Baltruschat ChEMBL	0	-1	CCOC(=O)c1c(O)nnn1C,CCOC(=O)c1c([O-])n[nH+]n1C	CCOC(=O)c1c([O-])nnn1C	mol19916	CCOC(=O)c1c(O)nnn1C
5.14	Baltruschat ChEMBL	0	-1	CCOC(=O)c1nn(C)nc1O,CCOC(=O)c1[nH+]n(C)nc1[O-]	CCOC(=O)c1nn(C)nc1[O-]	mol19917	CCOC(=O)c1nn(C)nc1O
6.21	Baltruschat ChEMBL	0	-1	CCOC(=O)c1nnn(C)c1O,CCOC(=O)c1n[nH+]n(C)c1[O-],CCOC(=O)c1[nH+]nn(C)c1[O-]	CCOC(=O)c1nnn(C)c1[O-]	mol19918	CCOC(=O)c1nnn(C)c1O
5.95	Baltruschat ChEMBL	1	0	CSc1[nH+]ccn1C	CSc1nccn1C	mol19920	CSc1nccn1C
7.4	Baltruschat ChEMBL	2	1	C[NH+](C)CCCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCCC[NH2+]c1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,C[NH+](C)CCCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	C[NH+](C)CCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12,CN(C)CCCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CN(C)CCCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol19924	CN(C)CCCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
7.4	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCc3ccccc3)c12,O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]Cc3ccccc3)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCc3ccccc3)c12	mol19925	O=[N+]([O-])c1cccc2nc3ccccc3c(NCc3ccccc3)c12
7.4	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1cccc2[nH+]c3ccccc3c(NCCc3ccccc3)c12,O=[N+]([O-])c1cccc2nc3ccccc3c([NH2+]CCc3ccccc3)c12	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccc3)c12	mol19926	O=[N+]([O-])c1cccc2nc3ccccc3c(NCCc3ccccc3)c12
7.4	Baltruschat ChEMBL	1	0	CC(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12,CC(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12	CC(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol19927	CC(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
3.0	Baltruschat ChEMBL	1	0	[O-]c1o[nH+]c2c1C[NH2+]CC2,Oc1o[nH+]c2c1CNCC2,Oc1onc2c1C[NH2+]CC2	[O-]c1onc2c1C[NH2+]CC2,Oc1onc2c1CNCC2,[O-]c1o[nH+]c2c1CNCC2	mol19928	Oc1onc2c1CNCC2
3.00999999046326	QSARToolbox	1	0	[O-]c1o[nH+]c2c1C[NH2+]CC2,Oc1o[nH+]c2c1CNCC2,Oc1onc2c1C[NH2+]CC2	[O-]c1onc2c1C[NH2+]CC2,Oc1onc2c1CNCC2,[O-]c1o[nH+]c2c1CNCC2	mol19928	Oc1onc2c1CNCC2
4.8	Baltruschat ChEMBL	1	0	Oc1noc2c1CC[NH2+]CC2,Oc1[nH+]oc2c1CCNCC2	Oc1noc2c1CCNCC2,[O-]c1noc2c1CC[NH2+]CC2	mol19929	Oc1noc2c1CCNCC2
9.2	Baltruschat ChEMBL	0	-1	Oc1noc2c1CCNCC2,[O-]c1noc2c1CC[NH2+]CC2	[O-]c1noc2c1CCNCC2	mol19929	Oc1noc2c1CCNCC2
2.5	Baltruschat ChEMBL	1	0	Oc1onc2c1CCC[NH2+]C2,Oc1o[nH+]c2c1CCCNC2,[O-]c1o[nH+]c2c1CCC[NH2+]C2	[O-]c1o[nH+]c2c1CCCNC2,[O-]c1onc2c1CCC[NH2+]C2,Oc1onc2c1CCCNC2	mol19930	Oc1onc2c1CCCNC2
2.50999999046326	QSARToolbox	1	0	Oc1onc2c1CCC[NH2+]C2,Oc1o[nH+]c2c1CCCNC2,[O-]c1o[nH+]c2c1CCC[NH2+]C2	[O-]c1o[nH+]c2c1CCCNC2,[O-]c1onc2c1CCC[NH2+]C2,Oc1onc2c1CCCNC2	mol19930	Oc1onc2c1CCCNC2
2.6	Baltruschat ChEMBL	1	0	Oc1o[nH+]c2c1CNCCC2,[O-]c1o[nH+]c2c1C[NH2+]CCC2,Oc1onc2c1C[NH2+]CCC2	[O-]c1o[nH+]c2c1CNCCC2,Oc1onc2c1CNCCC2,[O-]c1onc2c1C[NH2+]CCC2	mol19931	Oc1onc2c1CNCCC2
2.64000010490417	QSARToolbox	1	0	Oc1o[nH+]c2c1CNCCC2,[O-]c1o[nH+]c2c1C[NH2+]CCC2,Oc1onc2c1C[NH2+]CCC2	[O-]c1o[nH+]c2c1CNCCC2,Oc1onc2c1CNCCC2,[O-]c1onc2c1C[NH2+]CCC2	mol19931	Oc1onc2c1CNCCC2
9.0	Baltruschat ChEMBL	1	0	C[C@H](N)CNc1[nH+]c(-c2ccncc2)cc2cnccc12,C[C@H](N)CNc1nc(-c2ccncc2)cc2c[nH+]ccc12,C[C@H](N)C[NH2+]c1nc(-c2ccncc2)cc2cnccc12,C[C@H](N)CNc1nc(-c2cc[nH+]cc2)cc2cnccc12,C[C@H]([NH3+])CNc1nc(-c2ccncc2)cc2cnccc12	C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12	mol19934	C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
9.33	Baltruschat ChEMBL	0	-1	CCN1CNS(=O)(=O)c2cc(Cl)ccc21	CCN1C[N-]S(=O)(=O)c2cc(Cl)ccc21	mol19935	CCN1CNS(=O)(=O)c2cc(Cl)ccc21
9.01	Baltruschat ChEMBL	0	-1	O=S1(=O)NCN(CC(F)(F)F)c2ccc(Cl)cc21	O=S1(=O)[N-]CN(CC(F)(F)F)c2ccc(Cl)cc21	mol19936	O=S1(=O)NCN(CC(F)(F)F)c2ccc(Cl)cc21
8.45	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2CCF	O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)[N-]CN2CCF	mol19937	O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2CCF
9.35	Baltruschat ChEMBL	0	-1	O=S1(=O)NCN(CCF)c2ccc(Cl)cc21	O=S1(=O)[N-]CN(CCF)c2ccc(Cl)cc21	mol19938	O=S1(=O)NCN(CCF)c2ccc(Cl)cc21
8.1	Baltruschat ChEMBL	1	0	C[NH+]1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,CN1CCC(Oc2cccc3[nH+]cnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,CN1CCC(Oc2cccc3ncnc([NH2+]c4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1,CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc[nH+]5)c(Cl)c4)c23)CC1,CN1CCC(Oc2cccc3nc[nH+]c(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1	CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1	mol19939	CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
2.8	Baltruschat ChEMBL	0	-1	O=C(O)c1cssc1=S	O=C([O-])c1cssc1=S	mol19940	O=C(O)c1cssc1=S
1.2	Baltruschat ChEMBL	0	-1	O=C(O)c1cc(=S)ss1	O=C([O-])c1cc(=S)ss1	mol19941	O=C(O)c1cc(=S)ss1
5.35	Baltruschat ChEMBL	0	-1	O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1	O=C([N-]S(=O)(=O)c1cccc(Cl)c1)NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1	mol19942	O=C(NCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
5.12	Baltruschat ChEMBL	0	-1	O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1	O=C([N-]S(=O)(=O)c1cccc(Cl)c1)NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1	mol19943	O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
10.7	Baltruschat ChEMBL	0	-1	C1CC(c2nnn[nH]2)CCN1	C1CC(c2nnn[n-]2)CCN1	mol19944	C1CC(c2nnn[nH]2)CCN1
4.3	Baltruschat ChEMBL	1	0	C1CC(c2nnn[nH]2)CC[NH2+]1,C1CC(c2n[nH+]n[nH]2)CCN1,C1CC(c2[nH]nn[nH+]2)CCN1,C1CC(c2nn[nH+][nH]2)CCN1	C1CC(c2nnn[nH]2)CCN1	mol19944	C1CC(c2nnn[nH]2)CCN1
9.7	Baltruschat ChEMBL	0	-1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	NC[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
4.1	Baltruschat ChEMBL	1	0	[NH3+]C[C@H]1CC[C@H](C(=O)O)CC1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
4.3	AttenGpKa training set	1	0	[NH3+]C[C@H]1CC[C@H](C(=O)O)CC1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
10.6	AttenGpKa training set	0	-1	[NH3+]C[C@H]1CC[C@H](C(=O)[O-])CC1,NC[C@H]1CC[C@H](C(=O)O)CC1	NC[C@H]1CC[C@H](C(=O)[O-])CC1	mol19945	NC[C@H]1CC[C@H](C(=O)O)CC1
7.8	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2)C1	Cc1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)N[O-])cc2)C1,Cc1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1	mol19963	Cc1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
7.3	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c[nH]c4ccccc34)C2)cc1)NO	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c[nH]c4ccccc34)C2)cc1)N[O-],O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c[nH]c4ccccc34)C2)cc1)NO	mol19964	O=C(/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1)NO
7.7	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)N[O-],O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO	mol19965	O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO
7.8	Baltruschat ChEMBL	1	0	CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2)C1	CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)N[O-])cc2)C1,CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1	mol19966	CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
7.4	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO	O=C(/C=C/c1ccc(C[NH+]2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)N[O-],O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO	mol19967	O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO
7.3	Baltruschat ChEMBL	1	0	CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2F)C1	CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)N[O-])cc2F)C1,CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1	mol19968	CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
7.4	Baltruschat ChEMBL	1	0	CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1	CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[NH+](Cc2ccc(/C=C/C(=O)N[O-])cc2Cl)C1,CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1	mol19969	CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1
10.45	Baltruschat ChEMBL	-1	-2	""	""	mol19970	Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
11.25	Baltruschat ChEMBL	-1	-2	""	""	mol19971	CCCCN(CCCC)P(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
11.12	Baltruschat ChEMBL	-1	-2	""	""	mol19972	Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)N3CCCCC3)O2)c(=O)[nH]c1=O
10.64	Baltruschat ChEMBL	-2	-3	""	""	mol19974	CCCCNP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-]
10.63	Baltruschat ChEMBL	-1	-2	""	""	mol19975	Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(NC(C)C)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
8.36	Baltruschat ChEMBL	-1	-2	""	""	mol19976	Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)N3CCOCC3)O2)c(=O)[nH]c1=O
6.4	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)[nH+]o2)CCCCC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1	mol19983	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)nc[nH+]2)CCCCC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)[nH+]cn2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1	mol19984	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ncn2)CCCCC1
6.6	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1	mol19985	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
6.3	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2c[nH+]cc(CC(C)(C)C)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1	mol19986	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
7.0	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2c[nH+]n(CC(C)(C)C)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1	mol19987	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
7.1	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2c[nH+]n(CC(C)(C)C)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1	mol19987	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
8.9	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1	CCN(CC)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1	mol19988	CCN(CC)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1
8.9	Baltruschat ChEMBL	1	0	C[NH+](C)CC(C)(C)CNC(=O)[C@H]1C[C@@H]1c1ccccc1	CN(C)CC(C)(C)CNC(=O)[C@H]1C[C@@H]1c1ccccc1	mol19989	CN(C)CC(C)(C)CNC(=O)[C@H]1C[C@@H]1c1ccccc1
9.2	Baltruschat ChEMBL	1	0	O=C(NCC[NH+]1CCCC1)[C@H]1C[C@@H]1c1ccccc1	O=C(NCCN1CCCC1)[C@H]1C[C@@H]1c1ccccc1	mol19990	O=C(NCCN1CCCC1)[C@H]1C[C@@H]1c1ccccc1
9.3	Baltruschat ChEMBL	1	0	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC([NH+]2CCCC2)CC1	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCC2)CC1	mol19991	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCC2)CC1
9.3	Baltruschat ChEMBL	1	0	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC([NH+]2CCCCC2)CC1	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCCC2)CC1	mol19992	O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCCC2)CC1
9.6	Baltruschat ChEMBL	1	0	O=C(N[C@H]1CC[C@@H]([NH+]2CCCCC2)CC1)[C@H]1C[C@@H]1c1ccccc1	O=C(N[C@H]1CC[C@@H](N2CCCCC2)CC1)[C@H]1C[C@@H]1c1ccccc1	mol19993	O=C(NC1CCC(N2CCCCC2)CC1)[C@H]1C[C@@H]1c1ccccc1
9.7	Baltruschat ChEMBL	1	0	CC(C)[NH+](CCNC(=O)[C@H]1C[C@@H]1c1ccccc1)C(C)C	CC(C)N(CCNC(=O)[C@H]1C[C@@H]1c1ccccc1)C(C)C	mol19994	CC(C)N(CCNC(=O)[C@H]1C[C@@H]1c1ccccc1)C(C)C
10.1	Baltruschat ChEMBL	1	0	O=C(NCCC[NH2+]C1CCCCC1)[C@H]1C[C@@H]1c1ccccc1	O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1	mol19995	O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1
10.4	Baltruschat ChEMBL	1	0	O=C(NCCC[NH2+]C1CCCCC1)[C@H]1C[C@@H]1c1ccccc1	O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1	mol19995	O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1
7.1	Baltruschat ChEMBL	1	0	CC(C)c1cccc(C[NH2+][C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1	CC(C)c1cccc(C[NH2+][C@H]2COC[C@@H](Cc3ccc([O-])c(Br)c3)[C@@H]2O)c1,CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1	mol19996	CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
5.7	Baltruschat ChEMBL	1	0	O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1	O=S1(=O)C[C@@H](Cc2ccc([O-])c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1,O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1	mol19997	O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H](NCc2cccc(C3CC3)c2)C1
9.1	Baltruschat ChEMBL	1	0	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1[nH+]n(C)c3ccccc13)C2,Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2	mol19998	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
8.9	Baltruschat ChEMBL	1	0	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1[nH+]n(C)c3ccccc13)C2,Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21	CN1[C@@H]2CCC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2	mol19998	CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
9.4	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@H](NC(=O)N1CC(C)(C)c3ccccc31)C2	CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)N1CC(C)(C)c3ccccc31)C2	mol19999	CN1C2CCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
7.1	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2COC[C@H]1C[C@H](NC(=O)N1CC(C)(C)c3ccccc31)C2	CN1[C@@H]2COC[C@H]1C[C@H](NC(=O)N1CC(C)(C)c3ccccc31)C2	mol20000	CN1C2COCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2
7.58	Baltruschat ChEMBL	1	0	O=C1Nc2cc(Br)ccc2/C1=C1/[NH2+]c2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCCN1CCN(CCOCCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCN(CCOCCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CC[NH+](CCOCCO)CC1	O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1	mol20001	O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
7.47	Baltruschat ChEMBL	1	0	COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/[NH2+]c3ccccc3/2)CC1,COCC[NH+]1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1,COCCN1CC[NH+](CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1,COCCN1CCN(CCO/[NH+]=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1	COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1	mol20002	COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1
7.65	Baltruschat ChEMBL	1	0	O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCC[NH+]1CCN(CCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/[NH2+]c2ccccc2/C1=N\OCCN1CCN(CCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCCN1CCN(CCO)CC1,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CC[NH+](CCO)CC1	O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCO)CC1	mol20003	O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCO)CC1
7.65	Baltruschat ChEMBL	1	0	CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/[NH2+]c3ccccc3/2)CC1,C[NH+]1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1,CN1CCN(CCO/[NH+]=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1,CN1CC[NH+](CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1	CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1	mol20004	CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1
8.85	Baltruschat ChEMBL	1	0	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CC[NH2+]CC1,O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=[NH+]\OCCN1CCNCC1,O=C1Nc2cc(Br)ccc2C1=C1[NH2+]c2ccccc2/C1=N\OCCN1CCNCC1,O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCC[NH+]1CCNCC1	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCNCC1	mol20005	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCNCC1
9.18	Baltruschat ChEMBL	1	0	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=[NH+]\OCCN1CCCC1,O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCC[NH+]1CCCC1,O=C1Nc2cc(Br)ccc2C1=C1[NH2+]c2ccccc2/C1=N\OCCN1CCCC1	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCCC1	mol20007	O=C1Nc2cc(Br)ccc2C1=C1Nc2ccccc2/C1=N\OCCN1CCCC1
9.38	Baltruschat ChEMBL	1	0	CCN(CC)CCO/[NH+]=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1,CC[NH+](CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1,CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/[NH2+]c2ccccc2/1	CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1	mol20008	CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1
8.59	Baltruschat ChEMBL	1	0	CN(C)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/[NH2+]c2ccccc2/1,C[NH+](C)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1,CN(C)CCO/[NH+]=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1	CN(C)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1	mol20009	CN(C)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1
7.16	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc([N+](=O)[O-])cc1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc([N+](=O)[O-])cc1	mol20010	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc([N+](=O)[O-])cc1
8.48	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccccc1Cl	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccccc1Cl	mol20011	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccccc1Cl
7.83	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(S(C)(=O)=O)cc1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(S(C)(=O)=O)cc1	mol20012	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(S(C)(=O)=O)cc1
9.53	Baltruschat ChEMBL	0	-1	CSc1ccc(OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)cc1	CSc1ccc(OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[n-]c3=O)C[C@@H]2OC(C)=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)cc1	mol20013	CSc1ccc(OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)cc1
9.38	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(Cl)cc1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(Cl)cc1	mol20014	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(Cl)cc1
7.5	Baltruschat ChEMBL	0	-1	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1cc(Cl)ccc1Cl	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1cc(Cl)ccc1Cl	mol20015	CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1cc(Cl)ccc1Cl
-5.0	Baltruschat ChEMBL	1	0	c1c[nH+]on1	c1cnon1	mol20016	c1cnon1
-0.51	Baltruschat ChEMBL	1	0	c1c[nH+]sc1	c1cnsc1	mol20017	c1cnsc1
-0.52	AttenGpKa training set	1	0	c1c[nH+]sc1	c1cnsc1	mol20017	c1cnsc1
6.86	Baltruschat ChEMBL	1	0	[NH3+]c1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1,Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)[nH+]1	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1	mol20018	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1
6.86	Baltruschat ChEMBL	1	0	COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1,COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1	COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20019	COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1,CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1	CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20020	CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1,CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1	CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20021	CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20022	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1,CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1	CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20023	CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc([NH3+])n2)cc1,N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)[nH+]2)cc1	N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1	mol20024	N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1,CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1	CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	mol20025	CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1,CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1	CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	mol20026	CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1,CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1	CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	mol20027	CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1,C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1	C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	mol20028	C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc([NH3+])n2)cc1,CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)[nH+]2)cc1	CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	mol20029	CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	[NH3+]c1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1,Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)[nH+]1	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1	mol20030	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1
6.86	Baltruschat ChEMBL	1	0	[NH3+]c1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1,Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)[nH+]1	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1	mol20031	Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1
6.86	Baltruschat ChEMBL	1	0	[NH3+]c1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)[nH+]1	Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1	mol20032	Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)[nH+]1,Nc1cccc(Cn2c(-c3ccc(Oc4cc[nH+]cc4)cc3)ccc2-c2ccccc2Cl)n1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1	Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1	mol20033	Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4ccc[nH+]c4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1	Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1	mol20034	Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1,Nc1cccc(Cn2c(-c3ccc(Oc4cccc[nH+]4)cc3)ccc2-c2ccccc2Cl)n1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1	Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1	mol20035	Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)n1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1	Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1	mol20036	Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4cncc[nH+]4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)[nH+]1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4c[nH+]ccn4)cc3)ccc2-c2ccccc2Cl)n1	Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1	mol20037	Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4cccn[nH+]4)cc3)ccc2-c2ccccc2Cl)n1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4ccc[nH+]n4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)[nH+]1	Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1	mol20038	Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)[nH+]1,[NH3+]c1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)n1	Nc1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)n1	mol20039	Nc1cccc(Cn2c(-c3ccc(Oc4cccs4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)[nH+]1,Nc1cccc(Cn2c(-c3ccc([NH2+]c4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,[NH3+]c1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,Nc1cccc(Cn2c(-c3ccc(Nc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)n1	Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1	mol20040	Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1
6.86	Baltruschat ChEMBL	1	0	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c([NH3+])n2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)[nH+]2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1	mol20041	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c([NH3+])n2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)[nH+]2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1	mol20042	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c([NH3+])n2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)[nH+]2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc([NH2+]CCO)c(N)n2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1	mol20043	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)[nH+]2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c([NH3+])n2)cc1,CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc([NH2+]CCCO)c(N)n2)cc1	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1	mol20044	CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1
6.86	Baltruschat ChEMBL	1	0	Nc1nc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO,Nc1[nH+]c(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO,[NH3+]c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO	Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO	mol20045	Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO
6.86	Baltruschat ChEMBL	1	0	Nc1nc(Cn2c(-c3ccc(Oc4cnc[nH+]c4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO,Nc1[nH+]c(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO,[NH3+]c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO,Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1[NH2+]CCO	Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO	mol20046	Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
3.11	Baltruschat ChEMBL	1	0	CCn1ccc(=[OH+])c(O)c1[C@H](C)O,CCn1ccc(=O)c(O)c1[C@H](C)[OH2+]	CCn1ccc(=O)c(O)c1[C@H](C)O	mol20047	CCn1ccc(=O)c(O)c1C(C)O
8.74	Baltruschat ChEMBL	0	-1	CCn1ccc(=O)c(O)c1[C@H](C)O	CCn1ccc(=O)c([O-])c1[C@H](C)O	mol20047	CCn1ccc(=O)c(O)c1C(C)O
3.03	Baltruschat ChEMBL	1	0	CCn1ccc(=[OH+])c(O)c1[C@H](C)O,CCn1ccc(=O)c(O)c1[C@H](C)[OH2+]	CCn1ccc(=O)c(O)c1[C@H](C)O	mol20047	CCn1ccc(=O)c(O)c1C(C)O
8.77	Baltruschat ChEMBL	0	-1	CCn1ccc(=O)c(O)c1[C@H](C)O	CCn1ccc(=O)c([O-])c1[C@H](C)O	mol20047	CCn1ccc(=O)c(O)c1C(C)O
3.56	Baltruschat ChEMBL	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
9.64	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.68	Baltruschat ChEMBL	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
9.77	Baltruschat ChEMBL	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
9.705	AttenGpKa training set	0	-1	Cc1c(O)c(=O)ccn1C	Cc1c([O-])c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
3.62	AttenGpKa training set	1	0	Cc1c(O)c(=[OH+])ccn1C	Cc1c(O)c(=O)ccn1C	mol20048	Cc1c(O)c(=O)ccn1C
4.5	Baltruschat ChEMBL	1	0	CN1C(=O)CC[C@H]1c1ccc[nH+]c1	CN1C(=O)CC[C@H]1c1cccnc1	mol20052	CN1C(=O)CC[C@H]1c1cccnc1
7.4	Baltruschat ChEMBL	1	0	C1=C(c2ccc[nH+]c2)NCC1,C1=C(c2cccnc2)[NH2+]CC1	C1=C(c2cccnc2)NCC1	mol20053	C1=C(c2cccnc2)NCC1
7.21	Baltruschat ChEMBL	1	0	C1=C(c2ccc[nH+]c2)NCC1,C1=C(c2cccnc2)[NH2+]CC1	C1=C(c2cccnc2)NCC1	mol20053	C1=C(c2cccnc2)NCC1
9.0	Baltruschat ChEMBL	1	0	c1cncc([C@H]2CCC[NH2+]2)c1,c1c[nH+]cc([C@H]2CCCN2)c1	c1cncc([C@H]2CCCN2)c1	mol20054	c1cncc(C2CCCN2)c1
8.76	Baltruschat ChEMBL	1	0	c1cncc([C@H]2CCC[NH2+]2)c1,c1c[nH+]cc([C@H]2CCCN2)c1	c1cncc([C@H]2CCCN2)c1	mol20054	c1cncc(C2CCCN2)c1
6.9	Baltruschat ChEMBL	0	-1	O=C(O)Cc1c(-c2ccccc2)ccc2ccccc12	O=C([O-])Cc1c(-c2ccccc2)ccc2ccccc12	mol20055	O=C(O)Cc1c(-c2ccccc2)ccc2ccccc12
6.7	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cc(-c2ccccc2)cc2ccccc12	O=C([O-])Cc1cc(-c2ccccc2)cc2ccccc12	mol20056	O=C(O)Cc1cc(-c2ccccc2)cc2ccccc12
6.8	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc(-c2ccccc2)c2ccccc12	O=C([O-])Cc1ccc(-c2ccccc2)c2ccccc12	mol20057	O=C(O)Cc1ccc(-c2ccccc2)c2ccccc12
6.7	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cccc2c(-c3ccccc3)cccc12	O=C([O-])Cc1cccc2c(-c3ccccc3)cccc12	mol20058	O=C(O)Cc1cccc2c(-c3ccccc3)cccc12
6.9	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cccc2cc(-c3ccccc3)ccc12	O=C([O-])Cc1cccc2cc(-c3ccccc3)ccc12	mol20059	O=C(O)Cc1cccc2cc(-c3ccccc3)ccc12
6.9	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cccc2ccc(-c3ccccc3)cc12	O=C([O-])Cc1cccc2ccc(-c3ccccc3)cc12	mol20060	O=C(O)Cc1cccc2ccc(-c3ccccc3)cc12
7.2	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2ccccc2c1-c1ccccc1	O=C([O-])Cc1ccc2ccccc2c1-c1ccccc1	mol20061	O=C(O)Cc1ccc2ccccc2c1-c1ccccc1
7.1	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cc2ccccc2cc1-c1ccccc1	O=C([O-])Cc1cc2ccccc2cc1-c1ccccc1	mol20062	O=C(O)Cc1cc2ccccc2cc1-c1ccccc1
7.0	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cc(-c2ccccc2)c2ccccc2c1	O=C([O-])Cc1cc(-c2ccccc2)c2ccccc2c1	mol20063	O=C(O)Cc1cc(-c2ccccc2)c2ccccc2c1
6.6	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2c(-c3ccccc3)cccc2c1	O=C([O-])Cc1ccc2c(-c3ccccc3)cccc2c1	mol20064	O=C(O)Cc1ccc2c(-c3ccccc3)cccc2c1
6.6	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2cc(-c3ccccc3)ccc2c1	O=C([O-])Cc1ccc2cc(-c3ccccc3)ccc2c1	mol20065	O=C(O)Cc1ccc2cc(-c3ccccc3)ccc2c1
6.7	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2ccc(-c3ccccc3)cc2c1	O=C([O-])Cc1ccc2ccc(-c3ccccc3)cc2c1	mol20066	O=C(O)Cc1ccc2ccc(-c3ccccc3)cc2c1
6.8	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccc2cccc(-c3ccccc3)c2c1	O=C([O-])Cc1ccc2cccc(-c3ccccc3)c2c1	mol20067	O=C(O)Cc1ccc2cccc(-c3ccccc3)c2c1
9.18	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@H]2C1	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@H]2C1	mol20068	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@H]2C1
8.99	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@@H]2C1	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@@H]2C1	mol20069	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccccc3)[C@@H]2C1
9.11	Baltruschat ChEMBL	1	0	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CC[NH+](C)C[C@@H]21	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@@H]21	mol20070	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@@H]21
8.81	Baltruschat ChEMBL	1	0	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CC[NH+](C)C[C@H]21	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@H]21	mol20071	COc1ccccc1C(=O)N[C@@H]1CCC[C@@H]2CCN(C)C[C@H]21
9.19	Baltruschat ChEMBL	1	0	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@@H]32)cc1	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc1	mol20072	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc1
8.89	Baltruschat ChEMBL	1	0	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@H]32)cc1OC	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc1OC	mol20073	COc1ccc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc1OC
9.02	Baltruschat ChEMBL	1	0	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@@H]32)cc(OC)c1OC	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC	mol20074	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC
8.75	Baltruschat ChEMBL	1	0	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@H]32)cc(OC)c1OC	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc(OC)c1OC	mol20075	COc1cc(C(=O)N[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc(OC)c1OC
8.83	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1	mol20076	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1
9.05	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1	mol20077	CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)[C@H]2C1
8.91	Baltruschat ChEMBL	1	0	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@@H]32)cc(OC)c1OC	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC	mol20078	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@@H]32)cc(OC)c1OC
8.82	Baltruschat ChEMBL	1	0	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CC[NH+](C)C[C@H]32)cc(OC)c1OC	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc(OC)c1OC	mol20079	COc1cc(C(=O)O[C@@H]2CCC[C@@H]3CCN(C)C[C@H]32)cc(OC)c1OC
8.9	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]2C1	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]2C1	mol20080	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]2C1
8.75	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1	mol20081	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1
9.05	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@H]2C1	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@H]2C1	mol20082	CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccccc3)[C@H]2C1
9.17	Baltruschat ChEMBL	1	0	C[NH+]1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@H]2C1,CN1CC[C@H]2CCC[C@@H]([NH2+]S(=O)(=O)c3ccccc3)[C@H]2C1	CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@H]2C1	mol20083	CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@H]2C1
8.87	Baltruschat ChEMBL	1	0	CN1CC[C@H]2CCC[C@@H]([NH2+]S(=O)(=O)c3ccccc3)[C@@H]2C1,C[NH+]1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H]2C1	CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H]2C1	mol20084	CN1CC[C@H]2CCC[C@@H](NS(=O)(=O)c3ccccc3)[C@@H]2C1
3.41	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1	O=C([O-])c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1	mol20085	O=C(O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
3.6	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1	O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1	mol20086	O=C(O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
3.95	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1	O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1	mol20087	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1
3.98	Baltruschat ChEMBL	0	-1	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1	O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1	mol20088	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
8.05	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1nc(-c2cccc3ccccc23)[nH+]o1,[O-]/N=C/c1[nH+]c(-c2cccc3ccccc23)no1,O/N=C/c1nc(-c2cccc3ccccc23)no1	[O-]/N=C/c1nc(-c2cccc3ccccc23)no1	mol20089	O/N=C/c1nc(-c2cccc3ccccc23)no1
7.94	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1nc(-c2ccccc2)[nH+]o1,O/N=C/c1nc(-c2ccccc2)no1,[O-]/N=C/c1[nH+]c(-c2ccccc2)no1	[O-]/N=C/c1nc(-c2ccccc2)no1	mol20090	O/N=C/c1nc(-c2ccccc2)no1
8.12	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1nc(-c2ccccc2)[nH+]o1,O/N=C/c1nc(-c2ccccc2)no1,[O-]/N=C/c1[nH+]c(-c2ccccc2)no1	[O-]/N=C/c1nc(-c2ccccc2)no1	mol20090	O/N=C/c1nc(-c2ccccc2)no1
7.36	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)[nH+]o1,CCN(CC)CCS/C(=[NH+]\O)c1nc(-c2ccccc2)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)[nH+]o1,CCN(CC)CCS/C(=N\O)c1[nH+]c(-c2ccccc2)no1,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)no1	CCN(CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)no1,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1	mol20091	CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
6.32	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)[nH+]o1,CCN(CC)CCS/C(=[NH+]\O)c1nc(-c2ccccc2)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)[nH+]o1,CCN(CC)CCS/C(=N\O)c1[nH+]c(-c2ccccc2)no1,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)no1	CCN(CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2ccccc2)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2ccccc2)no1,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1	mol20091	CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1
8.03	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1[nH+]c(-c2cccs2)no1,O/N=C/c1nc(-c2cccs2)no1,[O-]/N=C/c1nc(-c2cccs2)[nH+]o1	[O-]/N=C/c1nc(-c2cccs2)no1	mol20092	O/N=C/c1nc(-c2cccs2)no1
6.5	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2cccc3ccccc23)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2cccc3ccccc23)[nH+]o1,CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)[nH+]o1,CC[NH+](CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1,CCN(CC)CCS/C(=[NH+]\O)c1nc(-c2cccc3ccccc23)no1,CCN(CC)CCS/C(=N\O)c1[nH+]c(-c2cccc3ccccc23)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(-c2cccc3ccccc23)no1	CC[NH+](CC)CCS/C(=N\[O-])c1nc(-c2cccc3ccccc23)no1,CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1,CCN(CC)CCS/C(=N\[O-])c1nc(-c2cccc3ccccc23)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(-c2cccc3ccccc23)no1	mol20093	CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1
9.85	Baltruschat ChEMBL	0	-1	CCN(CC)CC/N=C(\N[O-])c1[nH+]c(-c2ccccc2)no1,CC[NH+](CC)CC/N=C(\N[O-])c1nc(-c2ccccc2)no1,CCN(CC)CC/N=C(\N[O-])c1nc(-c2ccccc2)[nH+]o1,CCN(CC)CC/[NH+]=C(\N[O-])c1nc(-c2ccccc2)no1,CCN(CC)CC/N=C(\NO)c1nc(-c2ccccc2)no1	CCN(CC)CC/N=C(\N[O-])c1nc(-c2ccccc2)no1	mol20094	CCN(CC)CC/N=C(\NO)c1nc(-c2ccccc2)no1
6.32	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N\O)c1[nH+]c(C)no1,CC[NH+](CC)CCS/C(=N\O)c1nc(C)no1,CCN(CC)CCS/C(=N\O)c1nc(C)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(C)[nH+]o1,CCN(CC)CCS/C(=[NH+]\O)c1nc(C)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(C)no1	CCN(CC)CCS/C(=N\[O-])c1nc(C)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C)no1,CCN(CC)CCS/C(=N\O)c1nc(C)no1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(C)no1	mol20095	CCN(CC)CCS/C(=N\O)c1nc(C)no1
6.3	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N\O)c1[nH+]c(C)no1,CC[NH+](CC)CCS/C(=N\O)c1nc(C)no1,CCN(CC)CCS/C(=N\O)c1nc(C)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(C)[nH+]o1,CCN(CC)CCS/C(=[NH+]\O)c1nc(C)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(C)no1	CCN(CC)CCS/C(=N\[O-])c1nc(C)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C)no1,CCN(CC)CCS/C(=N\O)c1nc(C)no1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(C)no1	mol20095	CCN(CC)CCS/C(=N\O)c1nc(C)no1
6.34	Baltruschat ChEMBL	1	0	CCCCCCCCc1noc(/C(=N/[O-])SCC[NH+](CC)CC)[nH+]1,CCCCCCCCc1nc(/C(=N/[O-])SCC[NH+](CC)CC)o[nH+]1,CCCCCCCCc1nc(/C(=N/O)SCCN(CC)CC)o[nH+]1,CCCCCCCCc1noc(/C(=N/O)SCC[NH+](CC)CC)n1,CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)[nH+]1,CCCCCCCCc1noc(/C(=[NH+]/O)SCCN(CC)CC)n1,CCCCCCCCc1[nH+]oc(/C(=N/[O-])SCCN(CC)CC)[nH+]1	CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1,CCCCCCCCc1nc(/C(=N/[O-])SCCN(CC)CC)o[nH+]1,CCCCCCCCc1noc(/C(=N/[O-])SCCN(CC)CC)[nH+]1,CCCCCCCCc1noc(/C(=N/[O-])SCC[NH+](CC)CC)n1	mol20096	CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1
8.6	Baltruschat ChEMBL	0	-1	Cc1nc(/C=N\[O-])o[nH+]1,Cc1noc(/C=N\O)n1,Cc1noc(/C=N\[O-])[nH+]1	Cc1noc(/C=N\[O-])n1	mol20097	Cc1noc(/C=N\O)n1
8.11	Baltruschat ChEMBL	0	-1	Cc1nc(/C=N/[O-])o[nH+]1,Cc1noc(/C=N/O)n1,Cc1noc(/C=N/[O-])[nH+]1	Cc1noc(/C=N/[O-])n1	mol20098	Cc1noc(/C=N/O)n1
8.1	Baltruschat ChEMBL	0	-1	Cc1nc(/C=N/[O-])o[nH+]1,Cc1noc(/C=N/O)n1,Cc1noc(/C=N/[O-])[nH+]1	Cc1noc(/C=N/[O-])n1	mol20098	Cc1noc(/C=N/O)n1
7.94	Baltruschat ChEMBL	0	-1	[O-]/N=C/c1nc(Cc2ccccc2)[nH+]o1,O/N=C/c1nc(Cc2ccccc2)no1,[O-]/N=C/c1[nH+]c(Cc2ccccc2)no1	[O-]/N=C/c1nc(Cc2ccccc2)no1	mol20099	O/N=C/c1nc(Cc2ccccc2)no1
7.91	Baltruschat ChEMBL	0	-1	CC(C)(C)c1noc(/C=N/O)n1,CC(C)(C)c1nc(/C=N/[O-])o[nH+]1,CC(C)(C)c1noc(/C=N/[O-])[nH+]1	CC(C)(C)c1noc(/C=N/[O-])n1	mol20100	CC(C)(C)c1noc(/C=N/O)n1
6.61	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(C(C)(C)C)no1,CCN(CC)CCS/C(=N\O)c1[nH+]c(C(C)(C)C)no1,CCN(CC)CCS/C(=[NH+]\O)c1nc(C(C)(C)C)no1,CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(C(C)(C)C)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C(C)(C)C)[nH+]o1	CC[NH+](CC)CCS/C(=N\[O-])c1nc(C(C)(C)C)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(C(C)(C)C)no1,CCN(CC)CCS/C(=N\[O-])c1nc(C(C)(C)C)[nH+]o1,CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1	mol20101	CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1
6.19	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N\O)c1[nH+]c(Cc2ccccc2)no1,CCN(CC)CCS/C(=[NH+]\O)c1nc(Cc2ccccc2)no1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(Cc2ccccc2)[nH+]o1,CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)[nH+]o1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(Cc2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]c(Cc2ccccc2)no1,CC[NH+](CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1	CCN(CC)CCS/C(=N\[O-])c1nc(Cc2ccccc2)[nH+]o1,CC[NH+](CC)CCS/C(=N\[O-])c1nc(Cc2ccccc2)no1,CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1,CCN(CC)CCS/C(=N\[O-])c1[nH+]c(Cc2ccccc2)no1	mol20102	CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
8.0	Baltruschat ChEMBL	0	-1	O/N=C/c1nc(-c2ccncc2)no1,[O-]/N=C/c1nc(-c2ccncc2)[nH+]o1,[O-]/N=C/c1nc(-c2cc[nH+]cc2)no1,[O-]/N=C/c1[nH+]c(-c2ccncc2)no1	[O-]/N=C/c1nc(-c2ccncc2)no1	mol20103	O/N=C/c1nc(-c2ccncc2)no1
8.22	Baltruschat ChEMBL	0	-1	CCCCCCCCc1noc(/C=N/[O-])[nH+]1,CCCCCCCCc1nc(/C=N/[O-])o[nH+]1,CCCCCCCCc1noc(/C=N/O)n1	CCCCCCCCc1noc(/C=N/[O-])n1	mol20104	CCCCCCCCc1noc(/C=N/O)n1
7.35	Baltruschat ChEMBL	-1	-2	CC(=O)N(O)CCCP(=O)([O-])O,CC(=O)N([O-])CCCP(=O)(O)O	CC(=O)N([O-])CCCP(=O)([O-])O,CC(=O)N(O)CCCP(=O)([O-])[O-]	mol20105	CC(=O)N(O)CCCP(=O)(O)O
7.2	Baltruschat ChEMBL	1	0	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2[nH]c(=O)c3ccccc3[nH+]2)=N1,CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=[NH+]1	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1	mol20106	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1
6.3	Baltruschat ChEMBL	1	0	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nccc(=O)[nH]2)=[NH+]1,CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2[nH]c(=O)cc[nH+]2)=N1	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nccc(=O)[nH]2)=N1	mol20107	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nccc(=O)[nH]2)=N1
7.1	Baltruschat ChEMBL	1	0	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2n[nH]c(=O)[nH]2)=[NH+]1,CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2[nH]c(=O)[nH][nH+]2)=N1	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1	mol20108	CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1
4.0	Baltruschat ChEMBL	1	0	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[nH]2)=[NH+]1,CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2[nH]c(=O)o[nH+]2)=N1	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[nH]2)=N1	mol20109	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[nH]2)=N1
2.1	Baltruschat ChEMBL	1	0	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=[NH+]1	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)[O-])=[NH+]1,CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1	mol20110	CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)C(=O)O)=N1
6.69	Baltruschat ChEMBL	1	0	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c([NH2+]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c([NH2+]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([NH2+]S(C)(=O)=O)c1	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c([NH2+]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc([O-])c([NH2+]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c([O-])c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([NH2+]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)[NH2+]C[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1	mol20111	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)c(O)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
9.93	Baltruschat ChEMBL	-1	-2	Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1,Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1,Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1,Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c([NH2+]S(C)(=O)=O)c2)c1,Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)[NH2+]C[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1	Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c(NS(C)(=O)=O)c2)c1,Cc1cc([O-])cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1,Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c1	mol20112	Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
9.22	Baltruschat ChEMBL	-1	-2	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)[NH2+]C[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc([O-])c([NH2+]S(C)(=O)=O)c1	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc([O-])c(NS(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2[O-])c1)NC[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1,CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1	mol20113	CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)ccc2O)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
5.6	Baltruschat ChEMBL	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1	C[C@@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)[O-])c1ccccc1	mol20114	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
5.2	Baltruschat ChEMBL	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[nH]n1)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[nH]n1)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[n-]n1)c1ccccc1	mol20115	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)Nc1nn[nH]n1)c1ccccc1
5.4	Baltruschat ChEMBL	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[nH]1)c1ccccc1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[n-]1)c1ccccc1,C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[nH]1)c1ccccc1	mol20116	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCc1nnn[nH]1)c1ccccc1
7.9	Baltruschat ChEMBL	0	-1	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1	C[C@](Cc1c[n-]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1,C[C@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@H](NC(=O)CC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1	mol20117	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCNS(=O)(=O)C(F)(F)F)c1ccccc1
3.7	Baltruschat ChEMBL	1	0	CC[C@@H](C)[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC[C@@H](C)Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC[C@@H](C)Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CC[C@@H](C)Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20118	CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.0	Baltruschat ChEMBL	1	0	CN(CCc1ccccc1)c1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(CCc1ccccc1)c1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(CCc1ccccc1)c1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20119	CN(CCc1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
3.3	Baltruschat ChEMBL	1	0	CCC(CC)Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCC(CC)[NH2+]c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCC(CC)Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCC(CC)Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20120	CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
3.4	Baltruschat ChEMBL	1	0	C[C@H](Cc1ccccc1)Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](Cc1ccccc1)Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](Cc1ccccc1)[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](Cc1ccccc1)Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20121	C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.6	Baltruschat ChEMBL	1	0	OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([NH2+]CCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	mol20122	OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
3.3	Baltruschat ChEMBL	1	0	C[C@@H](Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1,C[C@@H](Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1,C[C@@H](Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1,C[C@@H]([NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1	C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1	mol20123	C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
3.2	Baltruschat ChEMBL	1	0	C[C@@H](c1ccccc1)[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@@H](c1ccccc1)N(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@@H](c1ccccc1)N(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@@H](c1ccccc1)N(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C[C@@H](c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol20124	C[C@@H](c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
9.35	Baltruschat ChEMBL	0	-1	[NH3+][C@@H](/C=C\F)CCC(=O)[O-],N[C@@H](/C=C\F)CCC(=O)O	N[C@@H](/C=C\F)CCC(=O)[O-]	mol20125	NC(/C=C\F)CCC(=O)O
8.32	Baltruschat ChEMBL	0	-1	C=C(F)[C@H](N)CCC(=O)O,C=C(F)[C@H]([NH3+])CCC(=O)[O-]	C=C(F)[C@H](N)CCC(=O)[O-]	mol20126	C=C(F)C(N)CCC(=O)O
8.2	Baltruschat ChEMBL	0	-1	C#C[C@@H](N)CCC(=O)O,C#C[C@@H]([NH3+])CCC(=O)[O-]	C#C[C@@H](N)CCC(=O)[O-]	mol20127	C#CC(N)CCC(=O)O
7.87	Baltruschat ChEMBL	0	-1	N[C@H](CCC(=O)O)C(F)=C(F)F,[NH3+][C@H](CCC(=O)[O-])C(F)=C(F)F	N[C@H](CCC(=O)[O-])C(F)=C(F)F	mol20128	NC(CCC(=O)O)C(F)=C(F)F
9.32	Baltruschat ChEMBL	0	-1	[NH3+][C@H](C=C(F)F)CCC(=O)[O-],N[C@H](C=C(F)F)CCC(=O)O	N[C@H](C=C(F)F)CCC(=O)[O-]	mol20129	NC(C=C(F)F)CCC(=O)O
9.5	Baltruschat ChEMBL	0	-1	C=C[C@@H](N)CCC(=O)O,C=C[C@@H]([NH3+])CCC(=O)[O-]	C=C[C@@H](N)CCC(=O)[O-]	mol20130	C=CC(N)CCC(=O)O
7.7	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCN(C)CC4)cc3C2)c(O)cc1[O-]	mol20131	CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
9.2	Baltruschat ChEMBL	0	-1	CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c(O)cc1[O-]	CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+](C)C)cc3C2)c([O-])cc1[O-]	mol20132	CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1O
8.4	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH2+]CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH2+]CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCNCC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH2+]CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCNCC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCNCC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O	mol20133	CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O
10.2	Baltruschat ChEMBL	-1	-2	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH2+]CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH2+]C4CCNCC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c([O-])cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c([O-])cc1[O-]	mol20134	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1O
9.05	Baltruschat ChEMBL	0	-1	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH2+]C4CC[NH+](C)CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH+](C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH2+]C4CCN(C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH2+]C4CCN(C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH2+]C4CCN(C)CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(NC4CC[NH+](C)CC4)cc3C2)c([O-])cc1[O-]	mol20135	CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O
9.4	Baltruschat ChEMBL	-1	-2	CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CC[NH+](C)CC4)cc3C2)c([O-])cc1[O-]	CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c([O-])cc1[O-]	mol20136	CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1O
6.8	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CC[NH+](C)CC4)cc3C2)c([O-])cc1O	mol20137	CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O
10.2	Baltruschat ChEMBL	0	-1	CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c(O)cc1[O-]	CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH3+])cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c([O-])cc1O	mol20138	CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O
7.0	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3cccc(OCCCN4CCOCC4)c3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3cccc(OCCC[NH+]4CCOCC4)c3C2)c([O-])cc1O	mol20139	CC(C)c1cc(C(=O)N2Cc3cccc(OCCCN4CCOCC4)c3C2)c(O)cc1O
6.9	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(OCCC[NH+]4CCOCC4)cc3C2)c(O)cc1[O-]	mol20140	CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O
6.9	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCOCC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCOCC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CCOCC4)cc3C2)c(O)cc1[O-]	mol20141	CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O
7.85	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(OCC[NH+](C)C)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c(O)cc1O	mol20142	CC(C)c1cc(C(=O)N2Cc3ccc(OCCN(C)C)cc3C2)c(O)cc1O
7.3	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH+](C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCN(C)CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH+](C)CC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CC[NH+](C)CC4)cc3C2)c([O-])cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCN(C)CC4)cc3C2)c([O-])cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCN(C)CC4)cc3C2)c(O)cc1[O-]	mol20143	CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O
4.3	Baltruschat ChEMBL	1	0	CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCOCC4)cc3C2)c(O)cc1O	CC(C)c1cc(C(=O)N2Cc3ccc(N4CCOCC4)cc3C2)c(O)cc1O,CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCOCC4)cc3C2)c(O)cc1[O-],CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCOCC4)cc3C2)c([O-])cc1O	mol20144	CC(C)c1cc(C(=O)N2Cc3ccc(N4CCOCC4)cc3C2)c(O)cc1O
7.2	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1	mol20145	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCOCC1
8.1	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CCCCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3CCOC3)c2)CCCCC1	mol20146	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CCCCC1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccc[nH+]3)c2)CC1,CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1	mol20147	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1	mol20148	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1
7.8	Baltruschat ChEMBL	1	0	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1	mol20149	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1
10.1	Baltruschat ChEMBL	1	0	CC(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2CC[C@@H]1C2)c1ccccc1,CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1C[C@H]2CC[C@@H]1C2)c1ccccc1	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2CC[C@@H]1C2)c1ccccc1	mol20166	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1
9.4	Baltruschat ChEMBL	1	0	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCCC1)c1ccccc1,CC(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1	mol20167	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCCC1)c1ccccc1
7.1	Baltruschat ChEMBL	1	0	CC(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1,CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CC(F)C1)c1ccccc1	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1	mol20168	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC(F)C1)c1ccccc1
8.0	Baltruschat ChEMBL	1	0	CC(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1,CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1C[C@H]2C[C@@H]1CO2)c1ccccc1	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1	mol20169	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1
7.1	Baltruschat ChEMBL	1	0	CC(=O)N1[NH+]=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1,CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[NH+]1CCOCC1)c1ccccc1	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1	mol20170	CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1
6.7	Baltruschat ChEMBL	1	0	CC(=O)N1CC[NH+](CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1,CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=[NH+]N2C(C)=O)CC1	CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1	mol20171	CC(=O)N1CCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1
7.91	Baltruschat ChEMBL	1	0	Oc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,[O-]c1ccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)cc1,Oc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	[O-]c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,Oc1ccc(Nc2c3ccccc3nc3ccccc23)cc1,[O-]c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	mol20172	Oc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.94	Baltruschat ChEMBL	1	0	COc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,COc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20173	COc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.25	Baltruschat ChEMBL	1	0	CCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20174	CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.24	Baltruschat ChEMBL	1	0	CCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20174	CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.85	Baltruschat ChEMBL	1	0	CCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,CCOc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	CCOc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20175	CCOc1ccccc1Nc1c2ccccc2nc2ccccc12
6.02	Baltruschat ChEMBL	1	0	CNS(=O)(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,C[NH2+]S(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CNS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CNS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20176	CNS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.24	Baltruschat ChEMBL	1	0	CCCCCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCCCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CCCCCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20177	CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.26	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,O=[N+]([O-])c1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1	O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20178	O=[N+]([O-])c1cccc(Nc2c3ccccc3nc3ccccc23)c1
7.58	Baltruschat ChEMBL	1	0	Nc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,[NH3+]c1cccc(Nc2c3ccccc3nc3ccccc23)c1,Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1	Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20179	Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1
7.51	Baltruschat ChEMBL	1	0	CC(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20180	CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.09	Baltruschat ChEMBL	1	0	O=S(=O)(Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1)c1ccccc1,O=S(=O)([NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1,O=S(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1)c1ccccc1	O=S(=O)(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1	mol20181	O=S(=O)(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1
8.36	Baltruschat ChEMBL	1	0	Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,[NH3+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20182	Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.74	Baltruschat ChEMBL	1	0	COc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,COc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	COc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20183	COc1ccccc1Nc1c2ccccc2nc2ccccc12
6.32	Baltruschat ChEMBL	1	0	c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)nc1,c1ccc(Nc2c3ccccc3nc3ccccc23)[nH+]c1,c1ccc([NH2+]c2c3ccccc3nc3ccccc23)nc1	c1ccc(Nc2c3ccccc3nc3ccccc23)nc1	mol20184	c1ccc(Nc2c3ccccc3nc3ccccc23)nc1
6.86	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,CS(=O)(=O)[NH2+]c1ccccc1Nc1c2ccccc2nc2ccccc12,CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20185	CS(=O)(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12
8.46	Baltruschat ChEMBL	1	0	CN(C)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,C[NH+](C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CN(C)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20186	CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.12	Baltruschat ChEMBL	1	0	CC(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20187	CC(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.3	Baltruschat ChEMBL	1	0	Oc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,Oc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,[O-]c1cccc([NH2+]c2c3ccccc3[nH+]c3ccccc23)c1	[O-]c1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1,[O-]c1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1	mol20188	Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1
7.87	Baltruschat ChEMBL	1	0	[NH3+]c1ccccc1Nc1c2ccccc2nc2ccccc12,Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	Nc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20189	Nc1ccccc1Nc1c2ccccc2nc2ccccc12
7.17	Baltruschat ChEMBL	1	0	CS(=O)(=O)NCc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,CS(=O)(=O)[NH2+]Cc1ccccc1Nc1c2ccccc2nc2ccccc12,CS(=O)(=O)NCc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	CS(=O)(=O)NCc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20190	CS(=O)(=O)NCc1ccccc1Nc1c2ccccc2nc2ccccc12
6.46	Baltruschat ChEMBL	1	0	c1c[nH+]cc(Nc2c3ccccc3nc3ccccc23)c1,c1cncc([NH2+]c2c3ccccc3nc3ccccc23)c1,c1cncc(Nc2c3ccccc3[nH+]c3ccccc23)c1	c1cncc(Nc2c3ccccc3nc3ccccc23)c1	mol20191	c1cncc(Nc2c3ccccc3nc3ccccc23)c1
7.06	Baltruschat ChEMBL	1	0	Clc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,Clc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20192	Clc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.8	Baltruschat ChEMBL	1	0	Oc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,Oc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,[O-]c1ccccc1[NH2+]c1c2ccccc2[nH+]c2ccccc12	[O-]c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,[O-]c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,Oc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20193	Oc1ccccc1Nc1c2ccccc2nc2ccccc12
7.64	Baltruschat ChEMBL	1	0	CC(C)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,CC(C)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	CC(C)c1ccccc1Nc1c2ccccc2nc2ccccc12	mol20194	CC(C)c1ccccc1Nc1c2ccccc2nc2ccccc12
7.46	Baltruschat ChEMBL	1	0	c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20195	c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.39	Baltruschat ChEMBL	1	0	O=C(Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1)c1ccccc1,O=C(Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1)c1ccccc1	O=C(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1	mol20196	O=C(Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)c1ccccc1
6.97	Baltruschat ChEMBL	1	0	C[NH+](c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O,CN(c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12)S(C)(=O)=O,CN(c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12)S(C)(=O)=O	CN(c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O	mol20197	CN(c1ccccc1Nc1c2ccccc2nc2ccccc12)S(C)(=O)=O
7.64	Baltruschat ChEMBL	1	0	COC(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,COC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	COC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20198	COC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.21	Baltruschat ChEMBL	1	0	COc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,COc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1	COc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20199	COc1cccc(Nc2c3ccccc3nc3ccccc23)c1
7.24	Baltruschat ChEMBL	1	0	CC(=O)Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,CC(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	CC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20200	CC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12
7.24	Baltruschat ChEMBL	1	0	COC(=O)Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,COC(=O)Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	COC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20201	COC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12
6.3	Baltruschat ChEMBL	1	0	COC(=O)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,COC(=O)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	COC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12	mol20202	COC(=O)c1ccccc1Nc1c2ccccc2nc2ccccc12
6.47	Baltruschat ChEMBL	1	0	Ic1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,Ic1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	Ic1ccccc1Nc1c2ccccc2nc2ccccc12	mol20203	Ic1ccccc1Nc1c2ccccc2nc2ccccc12
5.93	Baltruschat ChEMBL	1	0	N#Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,N#Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	N#Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20204	N#Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.9	Baltruschat ChEMBL	1	0	Ic1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,Ic1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	Ic1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20205	Ic1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.42	Baltruschat ChEMBL	1	0	CNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,C[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20206	CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.52	Baltruschat ChEMBL	1	0	Cc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,Cc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1	Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20207	Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1
6.41	Baltruschat ChEMBL	1	0	Brc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,Brc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	Brc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20208	Brc1ccccc1Nc1c2ccccc2nc2ccccc12
7.76	Baltruschat ChEMBL	1	0	Cc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,Cc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	Cc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20209	Cc1ccccc1Nc1c2ccccc2nc2ccccc12
5.81	Baltruschat ChEMBL	1	0	CS(=O)(=O)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20210	CS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
6.76	Baltruschat ChEMBL	1	0	Clc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,Clc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1	Clc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20211	Clc1cccc(Nc2c3ccccc3nc3ccccc23)c1
6.55	Baltruschat ChEMBL	1	0	Clc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,Clc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	Clc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20212	Clc1ccccc1Nc1c2ccccc2nc2ccccc12
7.0	Baltruschat ChEMBL	1	0	Brc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,Brc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	Brc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20213	Brc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.61	Baltruschat ChEMBL	1	0	C[NH2+]c1cccc(Nc2c3ccccc3nc3ccccc23)c1,CNc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1,CNc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1	CNc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20214	CNc1cccc(Nc2c3ccccc3nc3ccccc23)c1
6.84	Baltruschat ChEMBL	1	0	Fc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12,Fc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12	Fc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20215	Fc1ccccc1Nc1c2ccccc2nc2ccccc12
7.5	Baltruschat ChEMBL	1	0	Fc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,Fc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	Fc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20216	Fc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.72	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20217	Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.77	Baltruschat ChEMBL	1	0	CNC(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CNC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	CNC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20218	CNC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.67	Baltruschat ChEMBL	1	0	O=C(Nc1ccccc1)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,O=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1	O=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20219	O=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
8.3	Baltruschat ChEMBL	1	0	CC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1,CCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1	CCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20220	CCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
7.62	Baltruschat ChEMBL	1	0	CC(C)(C)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,CC(C)(C)c1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	CC(C)(C)c1ccccc1Nc1c2ccccc2nc2ccccc12	mol20221	CC(C)(C)c1ccccc1Nc1c2ccccc2nc2ccccc12
7.68	Baltruschat ChEMBL	1	0	CCc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12,CCc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12	CCc1ccccc1Nc1c2ccccc2nc2ccccc12	mol20222	CCc1ccccc1Nc1c2ccccc2nc2ccccc12
7.15	Baltruschat ChEMBL	1	0	Nc1ccc(S(=O)(=O)Nc2ccc([NH2+]c3c4ccccc4nc4ccccc34)cc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc34)cc2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1	mol20223	Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc1
7.16	Baltruschat ChEMBL	1	0	CC(=O)Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1,CC(=O)Nc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1	CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1	mol20224	CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1
8.24	Baltruschat ChEMBL	1	0	CCCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1,CCCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1,CCCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1	CCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1	mol20225	CCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
5.8	Baltruschat ChEMBL	0	-1	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	mol20226	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
1.8	Baltruschat ChEMBL	2	1	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl	COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1ccc(F)cc1Cl	mol20226	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
5.7	Baltruschat ChEMBL	0	-1	CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl	CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl	mol20227	CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
1.8	Baltruschat ChEMBL	2	1	CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=[NH+][C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl	CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl,CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl	mol20227	CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
5.7	Baltruschat ChEMBL	0	-1	COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)c(F)c1C,COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)c(F)c1C	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C	mol20228	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C
6.8	Baltruschat ChEMBL	1	0	C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=[NH+]/NC2=NCCN2)c2ccccc12,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=[NH+]CCN2)c2ccccc12	C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12	mol20229	C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
3.91	Baltruschat ChEMBL	0	-1	O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1	O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[n-]c2=S)c1,O=C([O-])c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1	mol20230	O=C(O)c1cccc(-n2cc(-c3cc4ccccc4oc3=O)[nH]c2=S)c1
3.89	Baltruschat ChEMBL	0	-1	O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O	O=C([O-])CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O	mol20231	O=C(O)CCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O
3.68	Baltruschat ChEMBL	0	-1	O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O	O=C([O-])COc1ccccc1/C=C1/NC(=S)NC1=O	mol20232	O=C(O)COc1ccccc1/C=C1/NC(=S)NC1=O
3.62	Baltruschat ChEMBL	0	-1	COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1	COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)o2)cc1	mol20233	COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1
2.55	Baltruschat ChEMBL	0	-1	CCOc1ccc(-c2ccc(S(=O)(=O)[NH2+][C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1,CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1	CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1,CCOc1ccc(-c2ccc(S(=O)(=O)[N-][C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1	mol20234	CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
9.3	Baltruschat ChEMBL	0	-1	CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O	CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O	mol20235	CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
9.1	Baltruschat ChEMBL	0	-1	C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O	C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O	mol20236	C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
7.9	Baltruschat ChEMBL	0	-1	CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O	CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O	mol20237	CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
2.95	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c1[nH+]cc1ccccc12	CN(C)CCNC(=O)c1cccc2c1[nH+]cc1ccccc12,C[NH+](C)CCNC(=O)c1cccc2c1ncc1ccccc12	mol20239	CN(C)CCNC(=O)c1cccc2c1ncc1ccccc12
2.75	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccccc1)c1ccccc12	C[NH+](C)CCNC(=O)c1cccc2c1nc(-c1ccccc1)c1ccccc12,CN(C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccccc1)c1ccccc12	mol20240	CN(C)CCNC(=O)c1cccc2c1nc(-c1ccccc1)c1ccccc12
2.52	Baltruschat ChEMBL	2	1	C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccc(Cl)cc1)c1ccccc12	CN(C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccc(Cl)cc1)c1ccccc12,C[NH+](C)CCNC(=O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccccc12	mol20241	CN(C)CCNC(=O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccccc12
7.3	Baltruschat ChEMBL	1	0	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(CO)CO)C4)[nH+]o2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[NH+](C(CO)CO)C4)no2)cc1C#N,CC(C)Oc1ccc(-c2[nH+]c(-c3cccc4c3CCN(C(CO)CO)C4)no2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(CO)CO)C4)no2)cc1C#N	mol20242	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(C(CO)CO)C4)no2)cc1C#N
8.4	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C[C@@H](O)CO)CC2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C[C@@H](O)CO)CC2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C[C@@H](O)CO)CC2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)CC2	mol20243	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)CC2
8.4	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C[C@H](O)CO)CC2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C[C@H](O)CO)CC2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C[C@H](O)CO)CC2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@H](O)CO)CC2	mol20244	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@H](O)CO)CC2
8.2	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C(CO)CO)CC2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C(CO)CO)CC2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C(CO)CO)CC2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2	mol20245	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2
8.3	Baltruschat ChEMBL	1	0	Cc1c(-c2nc(-c3cnc(NC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C(CO)CO)CC2,Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C(CO)CO)CC2,Cc1c(-c2noc(-c3c[nH+]c(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2,Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C(CO)CO)CC2,Cc1c(-c2noc(-c3cnc([NH2+]C(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2	Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2	mol20246	Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2
7.8	Baltruschat ChEMBL	1	0	CC(C)Oc1ccc(-c2[nH+]c(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)[nH+]o2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N	mol20247	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
7.81	Baltruschat ChEMBL	1	0	CC(C)Oc1ccc(-c2[nH+]c(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)CC4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)[nH+]o2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N	mol20247	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
8.1	Baltruschat ChEMBL	1	0	CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)CC4)no2)cc1C#N,CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)[nH+]o2)cc1C#N,CC(C)Nc1ncc(-c2[nH+]c(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N,CC(C)Nc1[nH+]cc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N,CC(C)[NH2+]c1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N	CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N	mol20248	CC(C)Nc1ncc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
6.3	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1OCCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1OCC[NH+](C(CO)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1OCCN(C(CO)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1OCCN(C(CO)CO)C2	mol20249	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1OCCN(C(CO)CO)C2
7.3	Baltruschat ChEMBL	1	0	Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C(CO)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2	mol20250	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
7.7	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C[C@@H](O)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C[C@@H](O)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C[C@@H](O)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)C2	mol20251	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@@H](O)CO)C2
7.7	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C[C@H](O)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C[C@H](O)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C[C@H](O)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@H](O)CO)C2	mol20252	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C[C@H](O)CO)C2
7.3	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3c[nH+]c(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2nc(-c3cnc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C(CO)CO)C2	Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2	mol20253	Cc1c(-c2noc(-c3cnc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
6.2	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)cnc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c[nH+]c2c1CCN(C(CO)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)cnc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CC[NH+](C(CO)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2	mol20254	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2
6.22	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)cnc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)c[nH+]c2c1CCN(C(CO)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)cnc2c1CCN(C(CO)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CC[NH+](C(CO)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2	mol20254	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2
7.2	Baltruschat ChEMBL	1	0	Cc1c(-c2n[nH+]c(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(C(CO)CO)C2,Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CC[NH+](C(CO)CO)C2,Cc1c(-c2[nH+]nc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(C(CO)CO)C2	Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(C(CO)CO)C2	mol20255	Cc1c(-c2nnc(-c3ccc(OC(C)C)c(C#N)c3)s2)ccc2c1CCN(C(CO)CO)C2
11.77	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(NC2CCNCC2)c2[n-]c3ccccc3c21	mol20258	C[n+]1c2ccccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21
11.6	Baltruschat ChEMBL	1	0	CCN(CC)CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CCN(CC)CCCCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20259	CCN(CC)CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
10.0	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(Nc2ccc(N3CCCCC3)cc2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(Nc2ccc(N3CCCCC3)cc2)c2[n-]c3ccccc3c21	mol20260	C[n+]1c2ccccc2c(Nc2ccc(N3CCCCC3)cc2)c2[nH]c3ccccc3c21
11.61	Baltruschat ChEMBL	1	0	CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CN(C)CCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20261	CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.6	Baltruschat ChEMBL	1	0	CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20262	CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.6	Baltruschat ChEMBL	1	0	C[C@@H](CN(C)C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	C[C@@H](CN(C)C)Nc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20263	CC(CN(C)C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.9	Baltruschat ChEMBL	1	0	CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CN(C)CCCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20264	CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.6	Baltruschat ChEMBL	1	0	CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20265	CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.7	Baltruschat ChEMBL	1	0	CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20266	CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.49	Baltruschat ChEMBL	1	0	CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20267	CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.7	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[n-]c3ccccc3c21	mol20268	C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[nH]c3ccccc3c21
11.45	Baltruschat ChEMBL	1	0	CCN(CC)CCC[C@@H](C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12	CCN(CC)CCC[C@@H](C)Nc1c2ccccc2[n+](C)c2c1[n-]c1ccccc12	mol20269	CCN(CC)CCCC(C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12
11.6	Baltruschat ChEMBL	1	0	CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1	CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[n-]c2ccccc23)CC1	mol20270	CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1
11.5	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[n-]c3ccccc3c21	mol20271	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21
11.6	Baltruschat ChEMBL	0	-1	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3[O-])CC2)c2[nH]c3ccccc3c21,C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[n-]c3ccccc3c21	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3[O-])CC2)c2[n-]c3ccccc3c21	mol20272	C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3O)CC2)c2[nH]c3ccccc3c21
10.6	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(Nc2ccccc2)c2[n-]c3ccccc3c21	mol20273	C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21
10.8	Baltruschat ChEMBL	1	0	CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O,CCN(CC)Cc1ccc([NH2+]c2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1[O-],CC[NH+](CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1[O-]	CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[n-]c2ccccc23)cc1O,CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1[O-]	mol20274	CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O
10.3	Baltruschat ChEMBL	1	0	C[n+]1c2ccccc2c(Nc2cccnc2)c2[nH]c3ccccc3c21	C[n+]1c2ccccc2c(Nc2cccnc2)c2[n-]c3ccccc3c21	mol20275	C[n+]1c2ccccc2c(Nc2cccnc2)c2[nH]c3ccccc3c21
11.2	Baltruschat ChEMBL	1	0	CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[nH]c1ccccc12	CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[n-]c1ccccc12	mol20276	CCN(CC)CCCNc1c2ccc(Cl)cc2[n+](C)c2c1[nH]c1ccccc12
11.1	Baltruschat ChEMBL	1	0	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[n-]c3ccccc3c21	mol20277	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21
10.3	Baltruschat ChEMBL	1	0	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[n-]c3cc(Cl)ccc3c21	mol20278	C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21
2.92	Baltruschat ChEMBL	0	-1	N#CNS(=O)(=O)c1ccc(N)cc1	N#C[N-]S(=O)(=O)c1ccc(N)cc1	mol20279	N#CNS(=O)(=O)c1ccc(N)cc1
4.57	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
4.57000017166138	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
1.78	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	mol20280	Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
10.77	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)c1ccc(N)cc1	C[N-]S(=O)(=O)c1ccc(N)cc1	mol20281	CNS(=O)(=O)c1ccc(N)cc1
2.2	AttenGpKa training set	1	0	C[NH2+]S(=O)(=O)c1ccc(N)cc1,CNS(=O)(=O)c1ccc([NH3+])cc1	CNS(=O)(=O)c1ccc(N)cc1	mol20281	CNS(=O)(=O)c1ccc(N)cc1
5.98	Baltruschat ChEMBL	0	-1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	mol20282	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
2.125	AttenGpKa training set	2	1	COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]c(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)n1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(OC)n1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(OC)n1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	mol20282	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
6.135	AttenGpKa training set	0	-1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	mol20282	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
2.8	Baltruschat ChEMBL	1	0	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O	mol20283	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
9.7	Baltruschat ChEMBL	1	0	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+]	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN	mol20284	CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN
8.5	Baltruschat ChEMBL	1	0	Cc1cc2cc([nH+]1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CN[C@@H](C)c1cccc(C(C)C)c1)NC2=O,Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)C[NH2+][C@@H](C)c1cccc(C(C)C)c1)NC2=O	Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CN[C@@H](C)c1cccc(C(C)C)c1)NC2=O	mol20285	Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC(C)c1cccc(C(C)C)c1)NC2=O
7.2	Baltruschat ChEMBL	1	0	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCC[NH2+]2,COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2	mol20286	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2
7.3	Baltruschat ChEMBL	1	0	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCC[NH2+]2	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2	mol20287	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
3.8	Baltruschat ChEMBL	2	1	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCC[NH2+]2	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCC[NH2+]2,COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2	mol20288	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2
8.96	Baltruschat ChEMBL	1	0	CC[NH2+]Cc1cccnc1,CCNCc1ccc[nH+]c1	CCNCc1cccnc1	mol20289	CCNCc1cccnc1
8.38	Baltruschat ChEMBL	1	0	CCCNCc1ccc[nH+]c1,CCC[NH2+]Cc1cccnc1	CCCNCc1cccnc1	mol20290	CCCNCc1cccnc1
8.46	Baltruschat ChEMBL	1	0	CC(C)[NH2+]Cc1cccnc1,CC(C)NCc1ccc[nH+]c1	CC(C)NCc1cccnc1	mol20291	CC(C)NCc1cccnc1
8.66	Baltruschat ChEMBL	1	0	CCCCNCc1ccc[nH+]c1,CCCC[NH2+]Cc1cccnc1	CCCCNCc1cccnc1	mol20292	CCCCNCc1cccnc1
8.3	Baltruschat ChEMBL	1	0	CNCc1ccc[nH+]c1,C[NH2+]Cc1cccnc1	CNCc1cccnc1	mol20293	CNCc1cccnc1
5.76	Baltruschat ChEMBL	1	0	c1cncc(C[NH+]2CCOCC2)c1,c1c[nH+]cc(CN2CCOCC2)c1	c1cncc(CN2CCOCC2)c1	mol20294	c1cncc(CN2CCOCC2)c1
8.08	Baltruschat ChEMBL	1	0	CCCC[NH+](CCCC)Cc1cccnc1,CCCCN(CCCC)Cc1ccc[nH+]c1	CCCCN(CCCC)Cc1cccnc1	mol20295	CCCCN(CCCC)Cc1cccnc1
10.2	Baltruschat ChEMBL	1	0	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])cc1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1	mol20296	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
3.9	Baltruschat ChEMBL	1	0	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)[nH+]c1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])nc1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1	mol20297	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
10.3	Baltruschat ChEMBL	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[N-])N)s1	mol20298	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
2.7	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1	mol20299	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
14.0	Baltruschat ChEMBL	-1	-2	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C	Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C	mol20300	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
4.2	Baltruschat ChEMBL	2	1	Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccc3c(c2)CCO3)c1=O,Cc1[nH+]c([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccc3c(c2)CCO3)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c([NH2+]CCc2ccc3c(c2)CCO3)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O,Cc1[nH+]c(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1nc([NH3+])[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccc3c(c2)CCO3)c1=O	Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccc3c(c2)CCO3)c1=O	mol20301	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O
14.0	Baltruschat ChEMBL	-1	-2	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1	Cc1ccc([N-]S(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])[N-]C1,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)[N-]C1,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])NC1,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])NC1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C([NH-])NC1,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)[N-]C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)[N-]C1	mol20302	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1
9.4	Baltruschat ChEMBL	1	0	COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1,COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(N)=[NH2+])cc3Cl)c2=O)c1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1	mol20303	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1
9.4	Baltruschat ChEMBL	1	0	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(N)=[NH2+])cc3F)c2=O)c1,COc1cccc(S(=O)(=O)[NH2+]c2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1	mol20304	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1
10.0	Baltruschat ChEMBL	-1	-2	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=[N-])N)cc3OC)c2=O)c1,COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1	COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3ccc(C(=[N-])N)cc3OC)c2=O)c1	mol20305	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1
4.1	Baltruschat ChEMBL	2	1	Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])N[O-])s1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1	Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])N[O-])s1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N[O-])s1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])N[O-])s1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[NH2+])NO)s1	mol20306	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1
2.7	Baltruschat ChEMBL	2	1	Cc1c[nH+]c(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1c[nH+]c(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1c[nH+]c([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1c[nH+]c(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c([NH3+])cn1,Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc([NH3+])c[nH+]1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c(N)c[nH+]1	Cc1c[nH+]c(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1	mol20307	Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1
4.2	Baltruschat ChEMBL	1	0	Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CC(F)(F)c2ccccc2)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCC(F)(F)c2ccccc2)c1=O	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O	mol20308	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
10.2	Baltruschat ChEMBL	0	-1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1	Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=[N-])N)cc1	mol20309	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
2.7	Baltruschat ChEMBL	2	1	Cc1c[nH+]c([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc([NH3+])c[nH+]1,Cc1c[nH+]c(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)c[nH+]1,Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1c[nH+]c(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c([NH3+])cn1,Cc1c[nH+]c(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1	Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1c[nH+]c(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1	mol20310	Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
10.2	Baltruschat ChEMBL	0	-1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=[N-])N)cc3)c2=O)c1,COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1	mol20311	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
9.2	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])c(F)c1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1	mol20312	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1
4.7	Baltruschat ChEMBL	1	0	Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O,Cc1nc(N)[nH+]c(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,Cc1nc([NH3+])nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	mol20313	Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
10.3	Baltruschat ChEMBL	1	0	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=[NH2+])s1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1	mol20314	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
14.0	Baltruschat ChEMBL	-1	-2	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)[N-]C1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])NC1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1	Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])NC1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)[N-]C1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)[N-]C1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C([NH-])[N-]C1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C([NH-])NC1,Cc1cnc([N-]CCc2ccccc2)c(=O)n1CC(=O)[N-]C[C@H]1CN=C(N)NC1	mol20315	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CN=C(N)NC1
3.9	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])nc1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)[nH+]c1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1	mol20316	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
2.7	Baltruschat ChEMBL	2	1	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c([NH3+])cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)c[nH+]1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1c[nH+]c([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])c[nH+]1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1	Cc1cnc([NH2+]CC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1c[nH+]c(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1	mol20317	Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
4.2	Baltruschat ChEMBL	1	0	Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2cccc3c2OCCO3)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O	Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O	mol20318	Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O
4.2	Baltruschat ChEMBL	1	0	Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O	mol20319	Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
8.8	Baltruschat ChEMBL	0	-1	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1	COc1cccc(S(=O)(=O)[N-]c2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1,COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=[N-])N)cs3)c2=O)c1	mol20320	COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1
7.4	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1[nH+]c(CN)cs1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(C[NH3+])cs1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1	mol20321	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1
14.0	Baltruschat ChEMBL	-2	-3	Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C	Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1C[N-]C(N)=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC([NH-])=N[C@@H]1C,Cc1ccc([N-]S(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)[N-]C[C@@H]1CNC(N)=N[C@@H]1C,Cc1ccc(NS(=O)(=O)[CH-]c2ccccc2)c(=O)n1CC(=O)NC[C@@H]1C[N-]C([NH-])=N[C@@H]1C	mol20322	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
4.2	Baltruschat ChEMBL	2	1	Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O,Cc1[nH+]c([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1nc([NH3+])[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1[nH+]c(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c([NH2+]CCc2ccccc2)c1=O	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccccc2)c1=O,Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccccc2)c1=O,Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O,Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O	mol20323	Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
2.7	Baltruschat ChEMBL	2	1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)c[nH+]1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c([NH3+])cn1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])c[nH+]1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1,Cc1c[nH+]c(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1,Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1,Cc1cnc([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1	mol20324	Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
6.565	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c([N+](=O)[O-])c[nH+]c4C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21	mol20325	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21
6.679	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc([NH+]5CCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C[C@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C[C@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)[nH+]c(N5CCCC5)c4[N+](=O)[O-])CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21	mol20326	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21
6.754	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc([NH+]5CCCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)[nH+]c(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21	mol20327	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21
6.643	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C[C@H](O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C[C@H](O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc([NH+]5CCOCC5)c4[N+](=O)[O-])CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)[nH+]c(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21	mol20328	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21
6.675	Baltruschat ChEMBL	0	-1	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,Cc1[nH+]cc([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1ncc([N+](=O)[O-])n1C[C@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol20329	Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
6.725	Baltruschat ChEMBL	0	-1	Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol20330	Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
6.898	Baltruschat ChEMBL	0	-1	Cc1[nH+]c(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol20331	Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
6.767	Baltruschat ChEMBL	0	-1	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol20332	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
6.478	Baltruschat ChEMBL	1	0	Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	Cc1[nH+]cc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol20333	Cc1ncc([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
6.541	Baltruschat ChEMBL	1	0	Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)C[NH2+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol20334	Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
6.687	Baltruschat ChEMBL	1	0	Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol20335	Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
6.565	Baltruschat ChEMBL	1	0	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1[nH+]c(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,Cc1nc([NH+]2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)CN[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1,Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1C[C@@H](O)C[NH2+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2Cl)C1	mol20336	Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
7.65	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1)NO	O=C(/C=C/c1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1)N[O-],O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO	mol20343	O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO
4.65	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccccc2c1CC[NH+](Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F	Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F,Cc1[nH]c2ccccc2c1CC[NH+](Cc1ccc(/C=C/C(=O)N[O-])cc1)CC(F)F	mol20344	Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F
3.2	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+](CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO	O=C(/C=C/c1ccc(C[NH+](CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)N[O-],O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO	mol20345	O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO
7.9	Baltruschat ChEMBL	1	0	CCC[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1	CCC[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)N[O-])cc1,CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1	mol20346	CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
5.8	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccccc2c1CC[NH+](CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1	Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1,Cc1[nH]c2ccccc2c1CC[NH+](CCC(F)F)Cc1ccc(/C=C/C(=O)N[O-])cc1	mol20347	Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1
4.75	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+](CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO	O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO,O=C(/C=C/c1ccc(C[NH+](CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)N[O-]	mol20348	O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO
7.5	Baltruschat ChEMBL	1	0	O=C(/C=C/c1ccc(C[NH+](CCO)CCc2c[nH]c3ccccc23)cc1)NO	O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,O=C(/C=C/c1ccc(C[NH+](CCO)CCc2c[nH]c3ccccc23)cc1)N[O-]	mol20349	O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
6.74	Baltruschat ChEMBL	0	-1	Oc1c(Br)cc(Br)c2nc3ccccc3nc12,[O-]c1c(Br)cc(Br)c2nc3ccccc3[nH+]c12,[O-]c1c(Br)cc(Br)c2[nH+]c3ccccc3nc12	[O-]c1c(Br)cc(Br)c2nc3ccccc3nc12	mol20350	Oc1c(Br)cc(Br)c2nc3ccccc3nc12
8.42	Baltruschat ChEMBL	0	-1	[O-]c1ccc(Br)c2nc3cc(Cl)c(Cl)cc3[nH+]c12,[O-]c1ccc(Br)c2[nH+]c3cc(Cl)c(Cl)cc3nc12,Oc1ccc(Br)c2nc3cc(Cl)c(Cl)cc3nc12	[O-]c1ccc(Br)c2nc3cc(Cl)c(Cl)cc3nc12	mol20351	Oc1ccc(Br)c2nc3cc(Cl)c(Cl)cc3nc12
7.7	Baltruschat ChEMBL	0	-1	Oc1ccc(I)c2nc3cc(Cl)c(Cl)cc3nc12,[O-]c1ccc(I)c2[nH+]c3cc(Cl)c(Cl)cc3nc12,[O-]c1ccc(I)c2nc3cc(Cl)c(Cl)cc3[nH+]c12	[O-]c1ccc(I)c2nc3cc(Cl)c(Cl)cc3nc12	mol20352	Oc1ccc(I)c2nc3cc(Cl)c(Cl)cc3nc12
6.95	Baltruschat ChEMBL	0	-1	[O-]c1c(Br)cc(I)c2[nH+]c3cc(Cl)c(Cl)cc3nc12,[O-]c1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3[nH+]c12,Oc1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12	[O-]c1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12	mol20353	Oc1c(Br)cc(I)c2nc3cc(Cl)c(Cl)cc3nc12
8.8	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2	mol20354	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCN2
6.55	Baltruschat ChEMBL	1	0	COCCOCCN(CCOC)CC[C@H]1CNc2cc(S([NH3+])(=O)=O)sc2S1(=O)=O,COCCOCCN(CCOC)CC[C@H]1C[NH2+]c2cc(S(N)(=O)=O)sc2S1(=O)=O,COCCOCC[NH+](CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	COCCOCCN(CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	mol20355	COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
6.4	Baltruschat ChEMBL	1	0	COCCN(CCOC)CC[C@@H]1CNc2cc(S([NH3+])(=O)=O)sc2S1(=O)=O,COCCN(CCOC)CC[C@@H]1C[NH2+]c2cc(S(N)(=O)=O)sc2S1(=O)=O,COCC[NH+](CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	COCCN(CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	mol20356	COCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
7.43	Baltruschat ChEMBL	-1	-2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)[CH-]C(=O)N2,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[CH-]C(=O)[N-]2,[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)[N-]2	mol20357	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(=O)N2
8.29	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C1(CC1)CN2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)C1(CC1)CN2	mol20358	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C1(CC1)CN2
3.65	Baltruschat ChEMBL	1	0	CC(C)CNC(=O)C[C@@H]1Sc2sc(S([NH3+])(=O)=O)cc2NC1=O	CC(C)CNC(=O)C[C@@H]1Sc2sc(S(N)(=O)=O)cc2NC1=O	mol20359	CC(C)CNC(=O)CC1Sc2sc(S(N)(=O)=O)cc2NC1=O
4.3	Baltruschat ChEMBL	0	-1	[NH3+]S(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)[O-])C(=O)N2,NS(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)O)C(=O)N2	[NH-]S(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)O)C(=O)N2,NS(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)[O-])C(=O)N2	mol20360	NS(=O)(=O)c1cc2c(s1)SC(CC(=O)O)C(=O)N2
8.45	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCO)CN2	[NH-]S(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCO)CN2	mol20361	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCO)CN2
3.23	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCN1CCOCC1)CN2,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCN1CCOCC1)C[NH2+]2,NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CC[NH+]1CCOCC1)CN2	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCN1CCOCC1)CN2	mol20362	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCN1CCOCC1)CN2
9.62	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc2c(s1)S[C@H](CCO)CN2	[NH-]S(=O)(=O)c1cc2c(s1)S[C@H](CCO)CN2	mol20363	NS(=O)(=O)c1cc2c(s1)SC(CCO)CN2
8.18	Baltruschat ChEMBL	1	0	CC(C)CNCC[C@@H]1C[NH2+]c2cc(S(N)(=O)=O)sc2S1(=O)=O,CC(C)CNCC[C@@H]1CNc2cc(S([NH3+])(=O)=O)sc2S1(=O)=O,CC(C)C[NH2+]CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	CC(C)CNCC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O	mol20364	CC(C)CNCCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
3.4	Baltruschat ChEMBL	0	-1	O=C([O-])C[NH+](Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)cc1,O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)cc1	O=C([O-])CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)cc1	mol20365	O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)cc1
3.4	Baltruschat ChEMBL	0	-1	CC1(C)CCc2cc(S(=O)(=O)[NH+](CC(=O)[O-])Cc3cccc(-c4ccccc4)c3)ccc2O1,CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1	CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccc(-c4ccccc4)c3)ccc2O1	mol20366	CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4ccccc4)c3)ccc2O1
2.0	Baltruschat ChEMBL	1	0	CC1(C)CCc2cc(S(=O)(=O)[NH+](CC(=O)O)Cc3cccc4cccnc34)ccc2O1,CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4ccc[nH+]c34)ccc2O1,CC1(C)CCc2cc(S(=O)(=O)[NH+](CC(=O)[O-])Cc3cccc4ccc[nH+]c34)ccc2O1	CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)[O-])Cc3cccc4ccc[nH+]c34)ccc2O1,CC1(C)CCc2cc(S(=O)(=O)[NH+](CC(=O)[O-])Cc3cccc4cccnc34)ccc2O1,CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1	mol20367	CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1
3.4	Baltruschat ChEMBL	0	-1	C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1,C[C@H](c1ccccc1)[NH+](CC(=O)[O-])S(=O)(=O)c1ccc(OC(F)F)cc1	C[C@H](c1ccccc1)N(CC(=O)[O-])S(=O)(=O)c1ccc(OC(F)F)cc1	mol20368	C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1
10.1	Baltruschat ChEMBL	0	-1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCCCC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCCCC3)cc2)c2ccccc2n1	mol20369	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
7.2	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CCF)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](CCF)CC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](CCF)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(CCF)CC3)cc2)c2ccccc2[nH+]1	mol20370	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1
6.06	Baltruschat ChEMBL	1	0	CCS(=O)(=O)CC[NH+]1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,CCS(=O)(=O)CC[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	CCS(=O)(=O)CCN1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1,CCS(=O)(=O)CC[NH+]1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	mol20371	CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
7.23	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=NCCS4)CC3)cc2)c2ccccc2[nH+]1	mol20372	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1
6.58	Baltruschat ChEMBL	1	0	C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,C#CC(C)(C)[NH+]1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,C#CC(C)(C)[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	C#CC(C)(C)[NH+]1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1,C#CC(C)(C)N1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1,C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	mol20373	C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
7.75	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](CC(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(CC(C)(C)C)CC3)cc2)c2ccccc2[nH+]1	mol20374	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1
9.0	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH+](C(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](C(C)(C)C)CC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH+](C(C)(C)C)CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C(C)(C)C)CC3)cc2)c2ccccc2[nH+]1	mol20375	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1
8.4	Baltruschat ChEMBL	1	0	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2[nH+]1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CC[NH2+]CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2[nH+]1	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1,Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCNCC3)cc2)c2ccccc2[nH+]1	mol20376	Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
9.5	Baltruschat ChEMBL	1	0	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)/C=C/C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC[NH+](C)C)n(C)c4)n(C)c3)cn2C)cn1C	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)/C=C/C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C	mol20377	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)/C=C/C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C
12.4	Baltruschat ChEMBL	0	-1	Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N	Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=[N-])N,Cn1cc(NC(=O)c2cc(NC(=O)CNC(=[N-])N)cn2C)cc1C(=O)NCCC(=N)N	mol20378	Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N
12.4	Baltruschat ChEMBL	0	-1	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=[N-])N	mol20379	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
11.1999998092651	QSARToolbox	1	0	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(N)=[NH2+]	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N	mol20379	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N
9.5	Baltruschat ChEMBL	1	0	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCC[NH+](C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C,CN(C)CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCC[NH+](C)C)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C	mol20380	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN(C)C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
9.5	Baltruschat ChEMBL	1	0	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC[NH+](C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C	mol20381	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(=O)c3cccc(C(=O)NCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCN(C)C)n(C)c5)n(C)c4)c3)cn2C)cn1C
9.5	Baltruschat ChEMBL	1	0	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)C	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C	mol20382	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C
9.5	Baltruschat ChEMBL	1	0	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCC[NH+](C)C)cn5C)cn4C)cn3C)cn2C)cn1C,CN(C)CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCC[NH+](C)C)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5C)cn4C)cn3C)cn2C)cn1C	mol20383	CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5C)cn4C)cn3C)cn2C)cn1C
6.01	Baltruschat ChEMBL	2	1	CC[NH+](CC)c1ccc(OC)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12	CC[NH+](CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12,CCN(CC)c1ccc(OC)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12	mol20384	CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
5.86	Baltruschat ChEMBL	2	1	CC[NH+](CC)c1ccc(C)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12	CC[NH+](CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12,CCN(CC)c1ccc(C)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12	mol20385	CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
7.4	Baltruschat ChEMBL	1	0	CC(C)[C@H](N)C(=O)OCCOCn1c[nH+]c2c(=O)nc(N)[nH]c21,CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH+]c(N)[nH]c21,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc([NH3+])[nH]c21	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21	mol20386	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
6.9	Baltruschat ChEMBL	0	-1	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])c2)oc2cc(O)cc(O)c12	mol20387	O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
6.19	Baltruschat ChEMBL	1	0	[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c([O-])c1O,N[C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c(O)c1O,[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc([O-])c(O)c1O,[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O,[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c(O)c1[O-]	N[C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c(O)c1[O-],N[C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c([O-])c1O,[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc([O-])c(O)c1[O-],[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc([O-])c([O-])c1O,[NH3+][C@@H](CO)C(=O)NNCc1ccc([O-])c(O)c1O,N[C@@H](CO)C(=O)N[NH2+]Cc1ccc([O-])c(O)c1O,[NH3+][C@@H](CO)C(=O)N[NH2+]Cc1ccc(O)c([O-])c1[O-],N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O,[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1[O-],[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c([O-])c1O	mol20388	NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
2.95	Baltruschat ChEMBL	1	0	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
3.39	AttenGpKa training set	1	0	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1,CCCCc1[nH+]c(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.84	AttenGpKa training set	0	-1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol20391	CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.6	Baltruschat ChEMBL	0	-1	CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl	CCCCCS(=O)(=O)[N-]C(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl	mol20394	CCCCCS(=O)(=O)NC(=O)CCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
4.6	Baltruschat ChEMBL	0	-1	CCCCCS(=O)(=O)NC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl	CCCCCS(=O)(=O)[N-]C(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl	mol20396	CCCCCS(=O)(=O)NC(=O)OCCCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
8.4	Baltruschat ChEMBL	0	-1	N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1	N=C(N)[N-]/N=C/c1ccc(Cl)c(Cl)c1,[N-]=C(N)N/N=C/c1ccc(Cl)c(Cl)c1	mol20397	N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1
8.28	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N,CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1[NH3+],CCOc1cc(CN2CCC(Nc3nc4cc(S([NH3+])(=O)=O)ccc4o3)CC2)cc(OCC)c1N,CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N	CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N	mol20398	CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
8.3	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3[nH+]c4ccccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC	mol20399	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
8.1	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC	mol20400	CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC
8.05	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(Nc3[nH+]c4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3nc4cc(S([NH3+])(=O)=O)ccc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC	mol20401	CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
7.92	Baltruschat ChEMBL	1	0	CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S([NH3+])(=O)=O)cc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC([NH2+]c3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC	mol20402	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC
7.63	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(Nc3[nH+]c4ccccc4o3)CC2)ccc1Cl,CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1Cl,CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl	mol20403	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
7.79	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)ccc1F,CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)ccc1F,CCOc1cc(CN2CCC(Nc3[nH+]c4ccccc4o3)CC2)ccc1F	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F	mol20404	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
7.76	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(Nc3[nH+]c4ccccc4o3)CC2)cc(OC2CCOCC2)c1,CCOc1cc(CN2CCC([NH2+]c3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1,CCOc1cc(C[NH+]2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1	mol20405	CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
7.61	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC([NH2+]c3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F,CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S([NH3+])(=O)=O)cc4o3)CC2)ccc1F,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F	mol20406	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
7.72	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(Nc3nc4cc([NH2+]S(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC([NH2+]c3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC	mol20407	CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
7.55	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1	CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1	mol20408	CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
7.61	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC(Nc3[nH+]c4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S([NH3+])(=O)=O)cc4o3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC([NH2+]c3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F	mol20409	CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)cc(OCC)c1F
7.91	Baltruschat ChEMBL	0	-1	CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC	CCOc1cc(CN2CCC(Nc3nc4cc([N-]S(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC	mol20410	CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC
7.72	Baltruschat ChEMBL	1	0	CCOc1cc(CN2CCC([NH2+]c3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F,CCOc1cc(C[NH+]2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F,CCOc1cc(CN2CCC(Nc3[nH+]c4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F	CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F	mol20411	CCOc1cc(CN2CCC(Nc3nc4cc(C(N)=O)ccc4o3)CC2)cc(OCC)c1F
5.22	Baltruschat ChEMBL	1	0	CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH2+]CCCCCCO)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12	mol20413	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
4.86	Baltruschat ChEMBL	1	0	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH+]4CCN(C)CC4)ccc3OCC)nc12,CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
6.7	Baltruschat ChEMBL	1	0	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH+]4CCN(C)CC4)ccc3OCC)nc12,CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
7.1	AttenGpKa training set	1	0	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH+]c12,CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)[NH+]4CCN(C)CC4)ccc3OCC)nc12,CCCc1[nH+]n(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
9.84	AttenGpKa training set	0	-1	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[n-]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	mol20414	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
4.4	Baltruschat ChEMBL	1	0	O=C(NCc1cccc[nH+]1)C1=CCC[C@@H]1C(=O)N1CCCC1	O=C(NCc1ccccn1)C1=CCC[C@@H]1C(=O)N1CCCC1	mol20415	O=C(NCc1ccccn1)C1=CCCC1C(=O)N1CCCC1
4.4	Baltruschat ChEMBL	1	0	O=C(NCCc1cc[nH+]cc1)C1=CCC[C@H]1C(=O)N1CCCC1	O=C(NCCc1ccncc1)C1=CCC[C@H]1C(=O)N1CCCC1	mol20416	O=C(NCCc1ccncc1)C1=CCCC1C(=O)N1CCCC1
4.4	Baltruschat ChEMBL	1	0	O=C(NCCc1ccc[nH+]c1)C1=CCC[C@H]1C(=O)N1CCCC1	O=C(NCCc1cccnc1)C1=CCC[C@H]1C(=O)N1CCCC1	mol20417	O=C(NCCc1cccnc1)C1=CCCC1C(=O)N1CCCC1
4.4	Baltruschat ChEMBL	1	0	O=C(NCCc1cccc[nH+]1)C1=CCC[C@H]1C(=O)N1CCCC1	O=C(NCCc1ccccn1)C1=CCC[C@H]1C(=O)N1CCCC1	mol20418	O=C(NCCc1ccccn1)C1=CCCC1C(=O)N1CCCC1
4.4	Baltruschat ChEMBL	1	0	O=C(NCc1cc[nH+]cc1)C1=CCC[C@@H]1C(=O)N1CCCC1	O=C(NCc1ccncc1)C1=CCC[C@@H]1C(=O)N1CCCC1	mol20419	O=C(NCc1ccncc1)C1=CCCC1C(=O)N1CCCC1
4.4	Baltruschat ChEMBL	1	0	O=C(NCc1ccc[nH+]c1)C1=CCC[C@@H]1C(=O)N1CCCC1	O=C(NCc1cccnc1)C1=CCC[C@@H]1C(=O)N1CCCC1	mol20420	O=C(NCc1cccnc1)C1=CCCC1C(=O)N1CCCC1
7.1	Baltruschat ChEMBL	1	0	O=C1NC[C@H](c2ccccc2)C12CC[NH+]([C@]1(c3ccccc3)CCCOC1)CC2	O=C1NC[C@H](c2ccccc2)C12CCN([C@]1(c3ccccc3)CCCOC1)CC2	mol20421	O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCOC1)CC2
7.71	Baltruschat ChEMBL	1	0	O=C1NC[C@@H](c2ccccc2)C12CC[NH+](C1(c3ccccc3)CCOCC1)CC2	O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2	mol20422	O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2
8.75	Baltruschat ChEMBL	1	0	O=C1NC[C@H](c2ccc(F)cc2)C12CC[NH+](C1(c3ccc(F)cc3)CCCCC1)CC2	O=C1NC[C@H](c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2	mol20423	O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
7.94	Baltruschat ChEMBL	2	1	COc1ccc2[nH+]c3cc(Cl)ccc3c([NH2+]CCN)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH2+]CC[NH3+])c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCC[NH3+])c2c1	COc1ccc2nc3cc(Cl)ccc3c(NCC[NH3+])c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCN)c2c1	mol20424	COc1ccc2nc3cc(Cl)ccc3c(NCCN)c2c1
9.1	Baltruschat ChEMBL	2	1	COc1ccc2[nH+]c3cc(Cl)ccc3c([NH2+]CCCCN)c2c1,COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCC[NH3+])c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[NH3+])c2c1	COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCN)c2c1,COc1ccc2nc3cc(Cl)ccc3c(NCCCC[NH3+])c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCN)c2c1	mol20425	COc1ccc2nc3cc(Cl)ccc3c(NCCCCN)c2c1
9.2	Baltruschat ChEMBL	1	0	COc1ccc2nc3cc(Cl)ccc3c([NH2+]CCCCCCN)c2c1,COc1ccc2nc3cc(Cl)ccc3c(NCCCCCC[NH3+])c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCN)c2c1	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCN)c2c1	mol20426	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCN)c2c1
7.5	Baltruschat ChEMBL	1	0	CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12,CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12	CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	mol20427	CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
8.23	Baltruschat ChEMBL	1	0	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc34)c2c1,COc1ccc2nc3cc(Cl)ccc3c(NCCCCCC[NH2+]c3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1	mol20428	COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
9.86	Baltruschat ChEMBL	1	0	NCCCCCCNc1c2ccccc2[nH+]c2ccccc12,NCCCCCC[NH2+]c1c2ccccc2nc2ccccc12,[NH3+]CCCCCCNc1c2ccccc2nc2ccccc12	NCCCCCCNc1c2ccccc2nc2ccccc12	mol20429	NCCCCCCNc1c2ccccc2nc2ccccc12
4.59	Baltruschat ChEMBL	2	1	[NH3+]CCCCCCCC(=O)Nc1c2ccccc2[nH+]c2ccccc12	[NH3+]CCCCCCCC(=O)Nc1c2ccccc2nc2ccccc12,NCCCCCCCC(=O)Nc1c2ccccc2[nH+]c2ccccc12	mol20430	NCCCCCCCC(=O)Nc1c2ccccc2nc2ccccc12
4.53	Baltruschat ChEMBL	2	1	[NH3+]CCC(=O)NCCC(=O)Nc1c2ccccc2[nH+]c2ccccc12	[NH3+]CCC(=O)NCCC(=O)Nc1c2ccccc2nc2ccccc12,NCCC(=O)NCCC(=O)Nc1c2ccccc2[nH+]c2ccccc12	mol20431	NCCC(=O)NCCC(=O)Nc1c2ccccc2nc2ccccc12
9.9	Baltruschat ChEMBL	1	0	NC1=Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12,NC1=[NH+]c2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12	NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12	mol20432	NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
8.2	Baltruschat ChEMBL	1	0	NC1=[NH+]c2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12	NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12	mol20433	NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
9.7	Baltruschat ChEMBL	1	0	NC1=[NH+]c2ccccc2[C@H]2CCC[C@@H]12	NC1=Nc2ccccc2[C@H]2CCC[C@@H]12	mol20434	NC1=Nc2ccccc2[C@H]2CCC[C@@H]12
7.6	Baltruschat ChEMBL	1	0	NC1=[NH+]c2ccc(Cl)cc2[C@H]2CCC[C@@]12F	NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F	mol20435	NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F
8.0	Baltruschat ChEMBL	1	0	NC1=[NH+]c2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F,NC1=Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F	NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F	mol20436	NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F
9.4	Baltruschat ChEMBL	1	0	NC1=[NH+]c2ccc(Cl)cc2[C@H]2CCC[C@@H]12	NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12	mol20437	NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@H]12
8.0	Baltruschat ChEMBL	1	0	NC1=[NH+]c2c(ccc(F)c2F)[C@H]2CCC[C@@H]12	NC1=Nc2c(ccc(F)c2F)[C@H]2CCC[C@@H]12	mol20438	NC1=Nc2c(ccc(F)c2F)[C@H]2CCC[C@@H]12
6.6	Baltruschat ChEMBL	1	0	NC1=[NH+]c2c(F)cccc2[C@H]2CCC[C@@]12F	NC1=Nc2c(F)cccc2[C@H]2CCC[C@@]12F	mol20439	NC1=Nc2c(F)cccc2[C@H]2CCC[C@@]12F
8.5	Baltruschat ChEMBL	1	0	NC1=[NH+]c2c(F)cccc2[C@H]2CCC[C@@H]12	NC1=Nc2c(F)cccc2[C@H]2CCC[C@@H]12	mol20440	NC1=Nc2c(F)cccc2[C@H]2CCC[C@@H]12
7.9	Baltruschat ChEMBL	2	1	C[NH2+]CCc1ccc2c(c1)[NH+]=C(N)[C@]1(F)CCC[C@H]21	CNCCc1ccc2c(c1)[NH+]=C(N)[C@]1(F)CCC[C@H]21,C[NH2+]CCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21	mol20441	CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
7.9	Baltruschat ChEMBL	1	0	NC1=[NH+]c2ccccc2[C@H]2CCC[C@@]12F	NC1=Nc2ccccc2[C@H]2CCC[C@@]12F	mol20442	NC1=Nc2ccccc2[C@H]2CCC[C@@]12F
7.24	Baltruschat ChEMBL	1	0	CN1CCC=C(c2nc(N(C)C)[nH+]o2)C1,CN1CCC=C(c2[nH+]c(N(C)C)no2)C1,CN1CCC=C(c2nc([NH+](C)C)no2)C1,CN(C)c1noc(C2=CCC[NH+](C)C2)n1	CN1CCC=C(c2nc(N(C)C)no2)C1	mol20443	CN1CCC=C(c2nc(N(C)C)no2)C1
8.23	Baltruschat ChEMBL	1	0	C=Cc1nc(C2=CCCNC2)o[nH+]1,C=Cc1noc(C2=CCC[NH2+]C2)n1,C=Cc1noc(C2=CCCNC2)[nH+]1	C=Cc1noc(C2=CCCNC2)n1	mol20444	C=Cc1noc(C2=CCCNC2)n1
7.16	Baltruschat ChEMBL	1	0	Cc1noc(C2=CCC[NH+](C)C2)n1,Cc1nc(C2=CCCN(C)C2)o[nH+]1,Cc1noc(C2=CCCN(C)C2)[nH+]1	Cc1noc(C2=CCCN(C)C2)n1	mol20445	Cc1noc(C2=CCCN(C)C2)n1
7.35	Baltruschat ChEMBL	1	0	Cc1nc(C2=CC[C@H](C)N(C)C2)o[nH+]1,Cc1noc(C2=CC[C@H](C)N(C)C2)[nH+]1,Cc1noc(C2=CC[C@H](C)[NH+](C)C2)n1	Cc1noc(C2=CC[C@H](C)N(C)C2)n1	mol20446	Cc1noc(C2=CCC(C)N(C)C2)n1
8.24	Baltruschat ChEMBL	1	0	Cc1noc(C2=CCCNC2)[nH+]1,Cc1noc(C2=CCC[NH2+]C2)n1,Cc1nc(C2=CCCNC2)o[nH+]1	Cc1noc(C2=CCCNC2)n1	mol20447	Cc1noc(C2=CCCNC2)n1
8.58	Baltruschat ChEMBL	1	0	CN(C)c1nc(C2=CCCNC2)o[nH+]1,C[NH+](C)c1noc(C2=CCCNC2)n1,CN(C)c1noc(C2=CCC[NH2+]C2)n1,CN(C)c1noc(C2=CCCNC2)[nH+]1	CN(C)c1noc(C2=CCCNC2)n1	mol20448	CN(C)c1noc(C2=CCCNC2)n1
8.29	Baltruschat ChEMBL	1	0	FCCc1noc(C2=CCC[NH2+]C2)n1,FCCc1nc(C2=CCCNC2)o[nH+]1,FCCc1noc(C2=CCCNC2)[nH+]1	FCCc1noc(C2=CCCNC2)n1	mol20449	FCCc1noc(C2=CCCNC2)n1
7.34	Baltruschat ChEMBL	1	0	Cc1nc(C2=C[C@@H](C)CN(C)C2)o[nH+]1,Cc1noc(C2=C[C@@H](C)CN(C)C2)[nH+]1,Cc1noc(C2=C[C@@H](C)C[NH+](C)C2)n1	Cc1noc(C2=C[C@@H](C)CN(C)C2)n1	mol20450	Cc1noc(C2=CC(C)CN(C)C2)n1
8.2	Baltruschat ChEMBL	1	0	Cc1noc(C2=CC[C@H](C)NC2)[nH+]1,Cc1nc(C2=CC[C@H](C)NC2)o[nH+]1,Cc1noc(C2=CC[C@H](C)[NH2+]C2)n1	Cc1noc(C2=CC[C@H](C)NC2)n1	mol20451	Cc1noc(C2=CCC(C)NC2)n1
8.17	Baltruschat ChEMBL	1	0	Cc1noc(C2=C[C@@H](C)CNC2)[nH+]1,Cc1noc(C2=C[C@@H](C)C[NH2+]C2)n1,Cc1nc(C2=C[C@@H](C)CNC2)o[nH+]1	Cc1noc(C2=C[C@@H](C)CNC2)n1	mol20452	Cc1noc(C2=CC(C)CNC2)n1
8.25	Baltruschat ChEMBL	1	0	Nc1nc(C2=CCCNC2)o[nH+]1,Nc1noc(C2=CCC[NH2+]C2)n1,[NH3+]c1noc(C2=CCCNC2)n1,Nc1noc(C2=CCCNC2)[nH+]1	Nc1noc(C2=CCCNC2)n1	mol20453	Nc1noc(C2=CCCNC2)n1
7.04	Baltruschat ChEMBL	0	-1	CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F	CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[n-]c2c1=O)C(=O)C(F)(F)F	mol20454	CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
4.8	Baltruschat ChEMBL	0	-1	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O	O=C([O-])CN1C(=O)c2cccc3cccc(c23)C1=O	mol20455	O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
4.9	Baltruschat ChEMBL	0	-1	O=C(O)[C@@H]1CCOc2ccc(Cl)cc21	O=C([O-])[C@@H]1CCOc2ccc(Cl)cc21	mol20456	O=C(O)C1CCOc2ccc(Cl)cc21
5.6	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@@]2(CCOc3ccc(Cl)cc32)O1	O=C1[N-]C(=O)[C@@]2(CCOc3ccc(Cl)cc32)O1	mol20457	O=C1NC(=O)[C@@]2(CCOc3ccc(Cl)cc32)O1
9.5	Baltruschat ChEMBL	0	-1	O=C1NC(=O)[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)N1	O=C1[N-]C(=O)[C@H](N2C(=O)c3cccc4cccc(c34)C2=O)N1,O=C1[N-][C@@H](N2C(=O)c3cccc4cccc(c34)C2=O)C(=O)N1	mol20458	O=C1NC(=O)C(N2C(=O)c3cccc4cccc(c34)C2=O)N1
4.27	Baltruschat ChEMBL	1	0	Cc1cc(C)c2nc(-c3cc[nH+]cc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1,Cc1cc(C)c2[nH+]c(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	mol20459	Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
3.05	Baltruschat ChEMBL	1	0	Cc1cc(C)c2[nH+]c(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1,Cc1cc(C)c2nc(-c3cccc[nH+]3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	mol20460	Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
4.3	Baltruschat ChEMBL	1	0	Cc1cc(C)c2[nH+]c(-c3cccnc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1,Cc1cc(C)c2nc(-c3ccc[nH+]c3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1	mol20461	Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc4ccccc4c3)c2c1
7.55	Baltruschat ChEMBL	0	-1	O=C1O[C@H]([C@@H](O)CO)C(OCCCO[N+](=O)[O-])=C1O	O=C1O[C@H]([C@@H](O)CO)C(OCCCO[N+](=O)[O-])=C1[O-],O=C1O[C@H]([C@@H]([O-])CO)C(OCCCO[N+](=O)[O-])=C1O,O=C1O[C@H]([C@@H](O)C[O-])C(OCCCO[N+](=O)[O-])=C1O	mol20462	O=C1OC(C(O)CO)C(OCCCO[N+](=O)[O-])=C1O
3.44	Baltruschat ChEMBL	0	-1	O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OCCCOc1no[n+](O)c1-c1ccccc1,O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OCCCOc1[nH+]o[n+]([O-])c1-c1ccccc1,O=C1O[C@@H]([C@H](O)CO)C(O)=C1OCCCOc1no[n+]([O-])c1-c1ccccc1	O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OCCCOc1no[n+]([O-])c1-c1ccccc1	mol20463	O=C1OC(C(O)CO)C(O)=C1OCCCOc1no[n+]([O-])c1-c1ccccc1
3.56	Baltruschat ChEMBL	0	-1	O=C1O[C@@H]([C@H](O)CO)C(O)=C1OCCCCCCO[N+](=O)[O-]	O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OCCCCCCO[N+](=O)[O-]	mol20464	O=C1OC(C(O)CO)C(O)=C1OCCCCCCO[N+](=O)[O-]
3.19	Baltruschat ChEMBL	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1OCCCO[N+](=O)[O-]	O=C1O[C@H]([C@H](O)CO)C([O-])=C1OCCCO[N+](=O)[O-]	mol20465	O=C1OC(C(O)CO)C(O)=C1OCCCO[N+](=O)[O-]
7.62	Baltruschat ChEMBL	0	-1	O=C1O[C@H]([C@H](O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O	O=C1O[C@H]([C@H]([O-])C[O-])C(OCCCOc2no[n+](O)c2S(=O)(=O)c2ccccc2)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(OCCCOc2no[n+](O)c2S(=O)(=O)c2ccccc2)=C1[O-],O=C1O[C@H]([C@H]([O-])CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O,O=C1O[C@H]([C@H]([O-])CO)C(OCCCOc2no[n+](O)c2S(=O)(=O)c2ccccc2)=C1[O-],O=C1O[C@H]([C@H](O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O	mol20466	O=C1OC(C(O)CO)C(OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)=C1O
7.6	Baltruschat ChEMBL	0	-1	O=C1O[C@@H]([C@@H](O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O	O=C1O[C@@H]([C@@H]([O-])CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O,O=C1O[C@@H]([C@@H]([O-])CO)C(OCCCOc2no[n+](O)c2-c2ccccc2)=C1[O-],O=C1O[C@@H]([C@@H]([O-])C[O-])C(OCCCOc2no[n+](O)c2-c2ccccc2)=C1O,O=C1O[C@@H]([C@@H](O)C[O-])C(OCCCOc2no[n+](O)c2-c2ccccc2)=C1[O-],O=C1O[C@@H]([C@@H](O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1[O-],O=C1O[C@@H]([C@@H](O)C[O-])C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O	mol20467	O=C1OC(C(O)CO)C(OCCCOc2no[n+]([O-])c2-c2ccccc2)=C1O
7.07	Baltruschat ChEMBL	0	-1	NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-]	NC(=O)c1c([CH-]OC2=C(O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-],[NH-]C(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H](O)C[O-])no[n+]1O,NC(=O)c1c(COC2=C([O-])C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-],[NH-]C(=O)c1c(COC2=C([O-])C(=O)O[C@H]2[C@@H](O)CO)no[n+]1O,[NH-]C(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H]([O-])CO)no[n+]1O,NC(=O)c1c(COC2=C([O-])C(=O)O[C@H]2[C@@H](O)C[O-])no[n+]1O,NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H]([O-])CO)no[n+]1[O-],NC(=O)c1c([CH-]OC2=C(O)C(=O)O[C@H]2[C@@H]([O-])CO)no[n+]1O,NC(=O)c1c([CH-]OC2=C([O-])C(=O)O[C@H]2[C@@H](O)CO)no[n+]1O,[NH-]C(=O)c1c([CH-]OC2=C(O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1O,[NH-]C(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H](O)CO)no[n+]1[O-],NC(=O)c1c([CH-]OC2=C(O)C(=O)O[C@H]2[C@@H](O)C[O-])no[n+]1O,NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H]([O-])C[O-])no[n+]1O,NC(=O)c1c(COC2=C([O-])C(=O)O[C@H]2[C@@H]([O-])CO)no[n+]1O,NC(=O)c1c(COC2=C(O)C(=O)O[C@H]2[C@@H](O)C[O-])no[n+]1[O-]	mol20468	NC(=O)c1c(COC2=C(O)C(=O)OC2C(O)CO)no[n+]1[O-]
7.64	Baltruschat ChEMBL	0	-1	O=C1O[C@H]([C@@H](O)CO)C(OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])=C1O	O=C1O[C@H]([C@@H](O)CO)C(OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C(OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])=C1O,O=C1O[C@H]([C@@H]([O-])CO)C(OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])=C1O	mol20469	O=C1OC(C(O)CO)C(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])=C1O
7.6	Baltruschat ChEMBL	0	-1	O=C1O[C@@H]([C@H](O)CO)C(OCCCCCCO[N+](=O)[O-])=C1O	O=C1O[C@@H]([C@H](O)CO)C(OCCCCCCO[N+](=O)[O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])CO)C(OCCCCCCO[N+](=O)[O-])=C1O,O=C1O[C@@H]([C@H](O)C[O-])C(OCCCCCCO[N+](=O)[O-])=C1O	mol20470	O=C1OC(C(O)CO)C(OCCCCCCO[N+](=O)[O-])=C1O
3.23	Baltruschat ChEMBL	0	-1	COC1=C(O)[C@@H]([C@@H](O)CO)OC1=O	COC1=C([O-])[C@@H]([C@@H](O)CO)OC1=O	mol20471	COC1=C(O)[C@@H]([C@@H](O)CO)OC1=O
7.54	Baltruschat ChEMBL	0	-1	COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	COC1=C(O)C(=O)O[C@@H]1[C@@H]([O-])CO,COC1=C([O-])C(=O)O[C@@H]1[C@@H](O)CO,COC1=C(O)C(=O)O[C@@H]1[C@@H](O)C[O-]	mol20472	COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
8.3	Baltruschat ChEMBL	-1	-2	Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-]	mol20473	Nc1c2ncn3c2nc[n+]1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
8.0	Baltruschat ChEMBL	-1	-2	Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O	mol20474	Nc1c2ncn3c2nc[n+]1[C@@H]1S[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
9.0	Baltruschat ChEMBL	-1	-2	Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,[NH-]c1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2[O-])[C@@H]([O-])[C@H]1[O-],[NH-]c1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2O)[C@@H](O)[C@H]1[O-],Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H]3[C@H]([O-])[C@@H]2[O-])[C@@H](O)[C@H]1[O-]	mol20475	Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
6.36	Baltruschat ChEMBL	1	0	Clc1ccc2c(NCc3[nH+]c(-c4ccccc4)co3)ccnc2c1,Clc1ccc2c(NCc3nc(-c4ccccc4)co3)cc[nH+]c2c1,Clc1ccc2c([NH2+]Cc3nc(-c4ccccc4)co3)ccnc2c1	Clc1ccc2c(NCc3nc(-c4ccccc4)co3)ccnc2c1	mol20476	Clc1ccc2c(NCc3nc(-c4ccccc4)co3)ccnc2c1
6.45	Baltruschat ChEMBL	1	0	Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)cc[nH+]c2c1,Clc1ccc2c(NCc3[nH+]c(-c4ccccc4)cs3)ccnc2c1,Clc1ccc2c([NH2+]Cc3nc(-c4ccccc4)cs3)ccnc2c1	Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)ccnc2c1	mol20477	Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)ccnc2c1
4.2	Baltruschat ChEMBL	1	0	CC(=O)N(C)c1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl,CC(=O)N(C)c1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl,CC(=O)N(C)c1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	CC(=O)N(C)c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl	mol20478	CC(=O)N(C)c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
2.5	Baltruschat ChEMBL	2	1	CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)[nH+]c2n1C,CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)[nH+]c2n1C,CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)nc2n1C	CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)[nH+]c2n1C,CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2c[nH+]c(C)nc2n1C,CC(=O)/[NH+]=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)nc2n1C	mol20479	CC(=O)/N=c1/c(-c2c(Cl)cccc2Cl)cc2cnc(C)nc2n1C
8.7	Baltruschat ChEMBL	1	0	COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1nc(-c2cnc3ccccn23)c(Cl)c[nH+]1,COc1cc(N2C[C@H]3C[NH2+]C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc([NH+]2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)[nH+]1,COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2c[nH+]c3ccccn23)n1,COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1[NH2+]c1ncc(Cl)c(-c2cnc3ccccn23)n1	COc1cc(N2C[C@H]3CNC[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	mol20481	COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
8.4	Baltruschat ChEMBL	1	0	COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1nc(-c2cnc3ccccn23)c(Cl)c[nH+]1,COc1cc([NH+]2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)[nH+]1,COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1[NH2+]c1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2c[nH+]c3ccccn23)n1,COc1cc(N2C[C@@H]3C[NH+](CCO)C[C@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	COc1cc(N2C[C@H]3CN(CCO)C[C@@H](C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	mol20482	COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
6.7	Baltruschat ChEMBL	1	0	COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1[NH2+]c1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1nc(-c2cnc3ccccn23)c(Cl)c[nH+]1,COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2c[nH+]c3ccccn23)n1,COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)[nH+]1,COc1cc([NH+]2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,COc1cc(N2C[C@H]3COC[C@@H](C2)[NH2+]3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	COc1cc(N2C[C@H]3COC[C@@H](C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1	mol20483	COc1cc(N2CC3COCC(C2)N3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
6.97	Baltruschat ChEMBL	0	-1	Cc1nsc(/C=N/O)n1,Cc1nc(/C=N/[O-])s[nH+]1,Cc1nsc(/C=N/[O-])[nH+]1	Cc1nsc(/C=N/[O-])n1	mol20484	Cc1nsc(/C=N/O)n1
5.0	Baltruschat ChEMBL	2	1	Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)[nH+][nH+]c4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)[nH+]nc4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)n[nH+]c4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc([NH+]2CCN(Cc3ccn4c(CC5CC5)[nH+]nc4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc([NH+]2CC[NH+](Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc([NH+]2CCN(Cc3ccn4c(CC5CC5)n[nH+]c4c3C(F)(F)F)CC2)c(F)c1	Fc1ccc(N2CC[NH+](Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)[nH+]nc4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)n[nH+]c4c3C(F)(F)F)CC2)c(F)c1,Fc1ccc([NH+]2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1	mol20485	Fc1ccc(N2CCN(Cc3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
7.44	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=[NH+]/O)C(=O)c1ccc(Br)cc1,CC[NH+](CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1	CCN(CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1,CC[NH+](CC)CCS/C(=N/[O-])C(=O)c1ccc(Br)cc1	mol20486	CCN(CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1
9.15	Baltruschat ChEMBL	0	-1	Cc1[nH+]onc1/C=N/[O-],Cc1no[nH+]c1/C=N/[O-],Cc1nonc1/C=N/O	Cc1nonc1/C=N/[O-]	mol20487	Cc1nonc1/C=N/O
7.69	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCS/C(=N/[O-])c1c[nH+]sn1,CCN(CC)CCS/C(=N/O)c1c[nH+]sn1,CCN(CC)CCS/C(=N/[O-])c1c[nH+]s[nH+]1,CCN(CC)CCS/C(=[NH+]/O)c1cnsn1,CC[NH+](CC)CCS/C(=N/O)c1cnsn1,CC[NH+](CC)CCS/C(=N/[O-])c1cns[nH+]1,CCN(CC)CCS/C(=N/O)c1cns[nH+]1	CCN(CC)CCS/C(=N/[O-])c1c[nH+]sn1,CCN(CC)CCS/C(=N/O)c1cnsn1,CC[NH+](CC)CCS/C(=N/[O-])c1cnsn1,CCN(CC)CCS/C(=N/[O-])c1cns[nH+]1	mol20488	CCN(CC)CCS/C(=N/O)c1cnsn1
8.65	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N/[O-])c1[nH+]s[nH+]c1C,CC[NH+](CC)CCS/C(=N/O)c1nsnc1C,CC[NH+](CC)CCS/C(=N/[O-])c1ns[nH+]c1C,CCN(CC)CCS/C(=N/O)c1ns[nH+]c1C,CCN(CC)CCS/C(=N/O)c1[nH+]snc1C,CC[NH+](CC)CCS/C(=N/[O-])c1[nH+]snc1C,CCN(CC)CCS/C(=[NH+]/O)c1nsnc1C	CCN(CC)CCS/C(=N/[O-])c1ns[nH+]c1C,CC[NH+](CC)CCS/C(=N/[O-])c1nsnc1C,CCN(CC)CCS/C(=N/[O-])c1[nH+]snc1C,CCN(CC)CCS/C(=N/O)c1nsnc1C	mol20489	CCN(CC)CCS/C(=N/O)c1nsnc1C
7.59	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N/O)c1[nH+]onc1C,CCN(CC)CCS/C(=[NH+]/O)c1nonc1C,CCN(CC)CCS/C(=N/[O-])c1[nH+]o[nH+]c1C,CC[NH+](CC)CCS/C(=N/O)c1nonc1C,CC[NH+](CC)CCS/C(=N/[O-])c1no[nH+]c1C,CC[NH+](CC)CCS/C(=N/[O-])c1[nH+]onc1C,CCN(CC)CCS/C(=N/O)c1no[nH+]c1C	CCN(CC)CCS/C(=N/[O-])c1no[nH+]c1C,CCN(CC)CCS/C(=N/O)c1nonc1C,CCN(CC)CCS/C(=N/[O-])c1[nH+]onc1C,CC[NH+](CC)CCS/C(=N/[O-])c1nonc1C	mol20490	CCN(CC)CCS/C(=N/O)c1nonc1C
6.35	Baltruschat ChEMBL	1	0	CCN(CC)CCS/C(=N\O)c1n[nH+]c(-c2ccccc2)o1,CC[NH+](CC)CCS/C(=N\[O-])c1n[nH+]c(-c2ccccc2)o1,CC[NH+](CC)CCS/C(=N\O)c1nnc(-c2ccccc2)o1,CCN(CC)CCS/C(=N\O)c1[nH+]nc(-c2ccccc2)o1,CC[NH+](CC)CCS/C(=N\[O-])c1[nH+]nc(-c2ccccc2)o1,CCN(CC)CCS/C(=[NH+]\O)c1nnc(-c2ccccc2)o1,CCN(CC)CCS/C(=N\[O-])c1[nH+][nH+]c(-c2ccccc2)o1	CCN(CC)CCS/C(=N\[O-])c1[nH+]nc(-c2ccccc2)o1,CCN(CC)CCS/C(=N\O)c1nnc(-c2ccccc2)o1,CCN(CC)CCS/C(=N\[O-])c1n[nH+]c(-c2ccccc2)o1,CC[NH+](CC)CCS/C(=N\[O-])c1nnc(-c2ccccc2)o1	mol20491	CCN(CC)CCS/C(=N\O)c1nnc(-c2ccccc2)o1
9.45	Baltruschat ChEMBL	0	-1	[O-]/N=C\c1c[nH+]sn1,[O-]/N=C\c1cns[nH+]1,O/N=C\c1cnsn1	[O-]/N=C\c1cnsn1	mol20492	O/N=C\c1cnsn1
8.41	Baltruschat ChEMBL	0	-1	O/N=C/c1nnc(-c2ccccc2)o1,[O-]/N=C/c1n[nH+]c(-c2ccccc2)o1,[O-]/N=C/c1[nH+]nc(-c2ccccc2)o1	[O-]/N=C/c1nnc(-c2ccccc2)o1	mol20493	O/N=C/c1nnc(-c2ccccc2)o1
9.61	Baltruschat ChEMBL	0	-1	Cc1[nH+]snc1/C=N\[O-],Cc1nsnc1/C=N\O,Cc1ns[nH+]c1/C=N\[O-]	Cc1nsnc1/C=N\[O-]	mol20494	Cc1nsnc1/C=N\O
7.91	Baltruschat ChEMBL	1	0	O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(C[NH+]3CCC(c4ccccc4)CC3)cc2c1,O=c1c2sc(-c3ccc(Cl)cc3)cc2[nH+]cn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1	O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1	mol20495	O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCC(c4ccccc4)CC3)cc2c1
8.29	Baltruschat ChEMBL	1	0	O=c1c2sc(-c3ccc(Cl)cc3)cc2[nH+]cn1-c1ccc2sc(CN3CCCCC3)cc2c1,O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(C[NH+]3CCCCC3)cc2c1	O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1	mol20496	O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2sc(CN3CCCCC3)cc2c1
1.52	Baltruschat ChEMBL	3	2	Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3[nH+]ccc(-c4cccnc4)[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nc(-c4ccc[nH+]c4)cc[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c(Nc3[nH+]ccc(-c4ccc[nH+]c4)[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nccc(-c4ccc[nH+]c4)[nH+]3)c2)cc1	Cc1ccc(C(=O)Nc2ccc(C)c(Nc3[nH+]ccc(-c4cccnc4)[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nccc(-c4ccc[nH+]c4)n3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nc(-c4cccnc4)cc[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c([NH2+]c3nccc(-c4cccnc4)[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4ccc[nH+]c4)[nH+]3)c2)cc1,Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4ccc[nH+]c4)cc[nH+]3)c2)cc1	mol20497	Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
3.73	Baltruschat ChEMBL	2	1	CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)n4)c3)cc2)CC1,CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1,CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)[nH+]4)c3)cc2)CC1,C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)n4)c3)cc2)CC1,C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4[nH+]ccc(-c5cccnc5)[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5ccc[nH+]c5)cc[nH+]4)c3)cc2)CC1,CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1,C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1,C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1	CN1CCN(Cc2ccc(C(=O)Nc3cccc([NH2+]c4nccc(-c5cccnc5)n4)c3)cc2)CC1,CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,C[NH+]1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nc(-c5cccnc5)cc[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)[nH+]4)c3)cc2)CC1,CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5ccc[nH+]c5)n4)c3)cc2)CC1	mol20499	CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
2.56	Baltruschat ChEMBL	3	2	O=C(Nc1cccc([NH2+]c2nc(-c3ccc[nH+]c3)cc[nH+]2)c1)c1cccnc1,O=C(Nc1cccc(Nc2nccc(-c3ccc[nH+]c3)[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc(Nc2nc(-c3ccc[nH+]c3)cc[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc([NH2+]c2nccc(-c3ccc[nH+]c3)n2)c1)c1ccc[nH+]c1,O=C(Nc1cccc([NH2+]c2[nH+]ccc(-c3cccnc3)[nH+]2)c1)c1cccnc1,O=C(Nc1cccc([NH2+]c2nccc(-c3ccc[nH+]c3)[nH+]2)c1)c1cccnc1,O=C(Nc1cccc(Nc2[nH+]ccc(-c3ccc[nH+]c3)[nH+]2)c1)c1cccnc1,O=C(Nc1cccc([NH2+]c2nccc(-c3cccnc3)[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc(Nc2[nH+]ccc(-c3cccnc3)[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc([NH2+]c2nc(-c3cccnc3)cc[nH+]2)c1)c1ccc[nH+]c1	O=C(Nc1cccc(Nc2nccc(-c3cccnc3)[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc([NH2+]c2nc(-c3cccnc3)cc[nH+]2)c1)c1cccnc1,O=C(Nc1cccc([NH2+]c2nccc(-c3cccnc3)n2)c1)c1ccc[nH+]c1,O=C(Nc1cccc(Nc2nccc(-c3ccc[nH+]c3)n2)c1)c1ccc[nH+]c1,O=C(Nc1cccc(Nc2[nH+]ccc(-c3cccnc3)[nH+]2)c1)c1cccnc1,O=C(Nc1cccc(Nc2nc(-c3ccc[nH+]c3)cc[nH+]2)c1)c1cccnc1,O=C(Nc1cccc([NH2+]c2nccc(-c3ccc[nH+]c3)n2)c1)c1cccnc1,O=C(Nc1cccc(Nc2nccc(-c3ccc[nH+]c3)[nH+]2)c1)c1cccnc1,O=C(Nc1cccc(Nc2nc(-c3cccnc3)cc[nH+]2)c1)c1ccc[nH+]c1,O=C(Nc1cccc([NH2+]c2nccc(-c3cccnc3)[nH+]2)c1)c1cccnc1	mol20500	O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
8.0	Baltruschat ChEMBL	1	0	CC(C)(C)C(=O)C[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	CC(C)(C)C(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	mol20501	CC(C)(C)C(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
6.7	Baltruschat ChEMBL	1	0	CC(C)(C)CC[NH+]1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1	CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1	mol20502	CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
7.9	Baltruschat ChEMBL	1	0	CC(C)(C)CC[NH+]1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1	CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1	mol20503	CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
7.6	Baltruschat ChEMBL	1	0	CC(C)(C)NC(=O)C[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	mol20504	CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
9.2	Baltruschat ChEMBL	1	0	CC(C)(C)[C@H](O)C[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	CC(C)(C)[C@H](O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	mol20505	CC(C)(C)C(O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
8.7	Baltruschat ChEMBL	1	0	CC(C)(C)CC[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	mol20506	CC(C)(C)CCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
7.9	Baltruschat ChEMBL	1	0	CC1(C)C[C@@H](C[NH+]2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1	CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1	mol20507	CC1(C)C[C@@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1
7.12	Baltruschat ChEMBL	0	-1	Oc1c(F)cccc1F	[O-]c1c(F)cccc1F	mol20524	Oc1c(F)cccc1F
7.09999990463257	QSARToolbox	0	-1	Oc1c(F)cccc1F	[O-]c1c(F)cccc1F	mol20524	Oc1c(F)cccc1F
7.22	AttenGpKa training set	0	-1	Oc1c(F)cccc1F	[O-]c1c(F)cccc1F	mol20524	Oc1c(F)cccc1F
9.9	Baltruschat ChEMBL	1	0	C[NH+](C)CCCCc1ccc(C2(C)COC2)cc1	CN(C)CCCCc1ccc(C2(C)COC2)cc1	mol20525	CN(C)CCCCc1ccc(C2(C)COC2)cc1
9.89999961853027	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2(C)COC2)cc1	CN(C)CCCCc1ccc(C2(C)COC2)cc1	mol20525	CN(C)CCCCc1ccc(C2(C)COC2)cc1
9.9	Baltruschat ChEMBL	1	0	C[NH+](C)CCCCc1ccc(C2COC2)cc1	CN(C)CCCCc1ccc(C2COC2)cc1	mol20526	CN(C)CCCCc1ccc(C2COC2)cc1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2COC2)cc1	CN(C)CCCCc1ccc(C2COC2)cc1	mol20526	CN(C)CCCCc1ccc(C2COC2)cc1
7.2	Baltruschat ChEMBL	1	0	C[NH+](C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	mol20527	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1
7.19999980926514	QSARToolbox	1	0	C[NH+](C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1	mol20527	CN(C)C1(CCCc2ccc(C(C)(C)C)cc2)COC1
8.0	Baltruschat ChEMBL	1	0	C[NH+](C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1	mol20528	CN(C)CC1(CCc2ccc(C(C)(C)C)cc2)COC1
9.2	Baltruschat ChEMBL	1	0	C[NH+](C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	mol20529	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1	mol20529	CN(C)CCC1(Cc2ccc(C(C)(C)C)cc2)COC1
9.6	Baltruschat ChEMBL	1	0	C[NH+](C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	mol20530	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1
9.60000038146973	QSARToolbox	1	0	C[NH+](C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1	mol20530	CN(C)CCCC1(c2ccc(C(C)(C)C)cc2)COC1
9.27	Baltruschat ChEMBL	1	0	O=C(CCC[NH+]1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol20531	O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
9.7	Baltruschat ChEMBL	1	0	COc1ccc([C@@H](C[NH+](C)C)[Si]2(O)CCCCC2)cc1	COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCCC2)cc1	mol20532	COc1ccc(C(CN(C)C)[Si]2(O)CCCCC2)cc1
8.5	Baltruschat ChEMBL	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[NH2+]Cc2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]Cc2ccccc2O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2[O-])[C@@H](O)[C@H]1O	mol20568	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O
2.0	Baltruschat ChEMBL	1	0	[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	mol20569	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
6.19	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1,COc1cccc(C(=O)NCCN2CC[NH+](c3ccc(Cl)cc3)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1	mol20572	COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
6.46	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCCN2CC[NH+](c3ccc(C)cc3)CC2)c1,COc1cccc(C(=O)NCC[NH+]2CCN(c3ccc(C)cc3)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1	mol20573	COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
6.24	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCC[NH+]2CCN(c3noc4ccccc34)CC2)c1,COc1cccc(C(=O)NCCN2CC[NH+](c3noc4ccccc34)CC2)c1,COc1cccc(C(=O)NCCN2CCN(c3[nH+]oc4ccccc34)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3noc4ccccc34)CC2)c1	mol20574	COc1cccc(C(=O)NCCN2CCN(c3noc4ccccc34)CC2)c1
6.41	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCC[NH+]2CCN(c3ccc(C#N)cc3)CC2)c1,COc1cccc(C(=O)NCCN2CC[NH+](c3ccc(C#N)cc3)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3ccc(C#N)cc3)CC2)c1	mol20575	COc1cccc(C(=O)NCCN2CCN(c3ccc(C#N)cc3)CC2)c1
6.71	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCCN2CC[NH+](c3ncccc3C#N)CC2)c1,COc1cccc(C(=O)NCC[NH+]2CCN(c3ncccc3C#N)CC2)c1,COc1cccc(C(=O)NCCN2CCN(c3[nH+]cccc3C#N)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3ncccc3C#N)CC2)c1	mol20576	COc1cccc(C(=O)NCCN2CCN(c3ncccc3C#N)CC2)c1
6.45	Baltruschat ChEMBL	1	0	COc1cccc(C(=O)NCC[NH+]2CCN(c3ccc(Cl)cn3)CC2)c1,COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)c[nH+]3)CC2)c1,COc1cccc(C(=O)NCCN2CC[NH+](c3ccc(Cl)cn3)CC2)c1	COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1	mol20577	COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
6.46	Baltruschat ChEMBL	1	0	O=C(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,O=C(NCCN1CC[NH+](c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	mol20578	O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
6.31	Baltruschat ChEMBL	1	0	Cc1ccc([NH+]2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1,Cc1ccc(N2CC[NH+](CCNC(=O)c3ccc(F)cc3)CC2)cc1	Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1	mol20579	Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1
6.43	Baltruschat ChEMBL	1	0	O=C(NCC[NH+]1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1,O=C(NCCN1CCN(c2[nH+]oc3ccccc23)CC1)c1ccc(F)cc1,O=C(NCCN1CC[NH+](c2noc3ccccc23)CC1)c1ccc(F)cc1	O=C(NCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1	mol20580	O=C(NCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
6.43	Baltruschat ChEMBL	1	0	N#Cc1ccc(N2CC[NH+](CCNC(=O)c3ccc(F)cc3)CC2)cc1,N#Cc1ccc([NH+]2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1	N#Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1	mol20581	N#Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1
6.4	Baltruschat ChEMBL	1	0	N#Cc1ccc[nH+]c1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1,N#Cc1cccnc1[NH+]1CCN(CCNC(=O)c2ccc(F)cc2)CC1,N#Cc1cccnc1N1CC[NH+](CCNC(=O)c2ccc(F)cc2)CC1	N#Cc1cccnc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1	mol20582	N#Cc1cccnc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
6.58	Baltruschat ChEMBL	1	0	O=C(NCC[NH+]1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1,O=C(NCCN1CC[NH+](c2ccc(Cl)cn2)CC1)c1ccc(F)cc1,O=C(NCCN1CCN(c2ccc(Cl)c[nH+]2)CC1)c1ccc(F)cc1	O=C(NCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1	mol20583	O=C(NCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
0.061	Baltruschat ChEMBL	1	0	COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CC[NH2+]c1ccc(F)c(Cl)c1	COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCNc1ccc(F)c(Cl)c1,COC(=O)c1cc(OC(=O)c2ccc(OC)c([O-])c2)c(OC)cc1CC[NH2+]c1ccc(F)c(Cl)c1	mol20602	COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCNc1ccc(F)c(Cl)c1
8.8	Baltruschat ChEMBL	1	0	COc1cccc(S(=O)(=O)[NH2+]N2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1,COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1	COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1	mol20603	COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1
8.7	Baltruschat ChEMBL	1	0	CC1=C(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1,CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N([NH2+]S(=O)(=O)c2cc(C)ccc2C)CC1	CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1	mol20604	CC1=C(CC(=O)NCc2ccc(C(=N)N)cc2)C(=O)N(NS(=O)(=O)c2cc(C)ccc2C)CC1
5.9	Baltruschat ChEMBL	1	0	Cc1ccn([NH2+]S(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1,Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1	Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1	mol20605	Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1
6.7	Baltruschat ChEMBL	1	0	COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O,COc1cc(C)ccc1S(=O)(=O)[NH2+]n1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	mol20606	COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
6.7	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20607	O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
7.1	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20608	O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
6.7	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(C#CCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(C#CCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20609	O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
7.2	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(CCCCNc2cccc[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(CCCC[NH2+]c2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20610	O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
7.0	Baltruschat ChEMBL	0	-1	CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1,C[NH2+]c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1	CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1	mol20611	CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
7.6	Baltruschat ChEMBL	0	-1	CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1,C[NH2+]c1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1,CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1	CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1	mol20612	CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
6.4	Baltruschat ChEMBL	0	-1	C[NH2+]c1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1,CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1,CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1	CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1	mol20613	CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
7.6	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2ccc3c([nH+]2)NCCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)[NH2+]CCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20614	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
6.8	Baltruschat ChEMBL	0	-1	O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,O=C(NCc1ccc2c(n1)[NH2+]CCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1,O=C(NCc1ccc2c([nH+]1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	mol20615	O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
7.2	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCC[NH2+]c2nc3ccccc3[nH]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2[nH]c3ccccc3[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[n-]2)cc1)C(=O)O)c1c(Cl)cccc1Cl	mol20616	O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl
4.3	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCC[NH2+]c2nc3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2[nH+]c3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20617	O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl
7.1	Baltruschat ChEMBL	0	-1	CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21,C[NH+]1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21,CN1CC[NH2+]c2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21,CN1CCNc2[nH+]c(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21	CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)[O-])cc3)ccc21	mol20618	CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
6.0	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c([nH+]2)NCCO3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)[NH2+]CCO3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20619	O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
6.8	Baltruschat ChEMBL	0	-1	O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)[nH+]2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl,O=C(N[C@@H](Cc1ccc(OCCc2cccc([NH2+]C3CCCC3)n2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl	mol20620	O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
0.72	Baltruschat ChEMBL	2	1	O[C@@H]1c2cc(OCc3cccc(Cl)[nH+]3)ccc2OC[C@@H]1Cc1ccc[nH+]c1	O[C@@H]1c2cc(OCc3cccc(Cl)[nH+]3)ccc2OC[C@@H]1Cc1cccnc1,O[C@@H]1c2cc(OCc3cccc(Cl)n3)ccc2OC[C@@H]1Cc1ccc[nH+]c1	mol20621	O[C@@H]1c2cc(OCc3cccc(Cl)n3)ccc2OC[C@@H]1Cc1cccnc1
3.55	Baltruschat ChEMBL	2	1	Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br,Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br	mol20622	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br
5.96	Baltruschat ChEMBL	1	0	Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)n1,Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)[nH+]1	Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)n1	mol20623	Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)n1
1.52	Baltruschat ChEMBL	2	1	Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1[N+](=O)[O-]	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1[N+](=O)[O-],Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1[N+](=O)[O-]	mol20624	Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1[N+](=O)[O-]
5.25	Baltruschat ChEMBL	1	0	O[C@@H]1c2cc(OCc3cccc[nH+]3)ccc2OC[C@@H]1Cc1cccnc1,O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1ccc[nH+]c1	O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1cccnc1	mol20625	O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1cccnc1
-0.44	Baltruschat ChEMBL	2	1	O[C@@H]1c2cc(OCc3cccc(F)[nH+]3)ccc2OC[C@@H]1Cc1ccc[nH+]c1	O[C@@H]1c2cc(OCc3cccc(F)n3)ccc2OC[C@@H]1Cc1ccc[nH+]c1,O[C@@H]1c2cc(OCc3cccc(F)[nH+]3)ccc2OC[C@@H]1Cc1cccnc1	mol20626	O[C@@H]1c2cc(OCc3cccc(F)n3)ccc2OC[C@@H]1Cc1cccnc1
4.81	Baltruschat ChEMBL	1	0	O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1ccc[nH+]c1,O[C@@H]1c2cc(OCc3ccc4ccccc4[nH+]3)ccc2OC[C@@H]1Cc1cccnc1	O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1cccnc1	mol20627	O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1cccnc1
3.26	Baltruschat ChEMBL	2	1	Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)[nH+]c1	Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)nc1,Cc1ccc(C[S@@+]([O-])c2nc3cscc3[nH]2)[nH+]c1	mol20628	Cc1ccc(C[S+]([O-])c2nc3cscc3[nH]2)nc1
3.55	Baltruschat ChEMBL	1	0	COc1ccnc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1Cl,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cscc3[nH]2)c1Cl	COc1ccnc(C[S@@+]([O-])c2nc3cscc3[nH]2)c1Cl	mol20629	COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1Cl
3.44	Baltruschat ChEMBL	1	0	COc1cc(C[S@@+]([O-])c2nc3cscc3[nH]2)[nH+]cc1Cl,COc1cc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)ncc1Cl	COc1cc(C[S@@+]([O-])c2nc3cscc3[nH]2)ncc1Cl	mol20630	COc1cc(C[S+]([O-])c2nc3cscc3[nH]2)ncc1Cl
3.74	Baltruschat ChEMBL	2	1	[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)cc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1[nH]c2cscc2[nH+]1,[O-][S@@+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)cc[nH+]1)c1nc2cscc2[nH]1	mol20631	[O-][S+](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[nH]1
3.52	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br,COc1ccnc(C[S@+]([O-])c2[nH]c3cscc3[nH+]2)c1Br	COc1ccnc(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br	mol20632	COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1Br
3.52	Baltruschat ChEMBL	2	1	COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1	COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1nc2cscc2[nH]1,COc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1	mol20633	COc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
3.83	Baltruschat ChEMBL	2	1	[O-][S@@+](Cc1cc(OCC(F)(F)F)cc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@@+](Cc1cc(OCC(F)(F)F)cc[nH+]1)c1nc2cscc2[nH]1,[O-][S@@+](Cc1cc(OCC(F)(F)F)ccn1)c1[nH]c2cscc2[nH+]1	mol20634	[O-][S+](Cc1cc(OCC(F)(F)F)ccn1)c1nc2cscc2[nH]1
4.16	Baltruschat ChEMBL	1	0	COc1ccnc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cscc3[nH]2)c1	COc1ccnc(C[S@@+]([O-])c2nc3cscc3[nH]2)c1	mol20635	COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1
3.05	Baltruschat ChEMBL	2	1	[O-][S@+](Cc1cccc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@+](Cc1ccccn1)c1[nH]c2cscc2[nH+]1,[O-][S@+](Cc1cccc[nH+]1)c1nc2cscc2[nH]1	mol20636	[O-][S+](Cc1ccccn1)c1nc2cscc2[nH]1
3.73	Baltruschat ChEMBL	2	1	[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1nc2cscc2[nH]1,[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1[nH]c2cscc2[nH+]1	mol20637	[O-][S+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1
3.92	Baltruschat ChEMBL	2	1	CCOc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1	CCOc1ccnc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1,CCOc1cc[nH+]c(C[S@@+]([O-])c2nc3cscc3[nH]2)c1	mol20638	CCOc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1
3.5	Baltruschat ChEMBL	2	1	[O-][S@@+](Cc1cc(OC(C(F)(F)F)C(F)(F)F)cc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@@+](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1[nH]c2cscc2[nH+]1,[O-][S@@+](Cc1cc(OC(C(F)(F)F)C(F)(F)F)cc[nH+]1)c1nc2cscc2[nH]1	mol20639	[O-][S+](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1
9.6	Baltruschat ChEMBL	0	-1	CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1	CCC(CC)[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)s1	mol20640	CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
8.9	Baltruschat ChEMBL	0	-1	O=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1	O=S(=O)([N-][C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1	mol20641	O=S(=O)(N[C@H](CO)C(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
8.3	Baltruschat ChEMBL	0	-1	O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1	O=S(=O)([N-][C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1	mol20642	O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
1.6	Baltruschat ChEMBL	1	0	CN(C)C=[OH+]	CN(C)C=O	mol8710	CN(C)C=O
-1.13	AttenGpKa training set	1	0	CN(C)C=[OH+]	CN(C)C=O	mol8710	CN(C)C=O
1.2	Baltruschat ChEMBL	1	0	CN(C)C(=[OH+])c1ccccc1	CN(C)C(=O)c1ccccc1	mol5579	CN(C)C(=O)c1ccccc1
10.9	Baltruschat ChEMBL	0	-1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCO[CH-]C(N)=N1,C[C@@]1(c2cc([N-]C(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1,C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC([NH-])=N1	mol20666	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1
10.8	Baltruschat ChEMBL	0	-1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1	C[C@@]1(c2cc([N-]C(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1,C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C([NH-])=N1	mol20667	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1
10.4	Baltruschat ChEMBL	0	-1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC([NH-])=N1,C[C@@]1(c2cc([N-]C(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1	mol20668	C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1
10.2	Baltruschat ChEMBL	1	0	CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)C1,CN1CC(N)=[NH+][C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1,C[NH+]1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1	CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1	mol20669	CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1
9.7	Baltruschat ChEMBL	0	-1	C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1	C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC([NH-])=N1,C[C@@]1(c2cc([N-]C(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1	mol20670	C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1
9.7	Baltruschat ChEMBL	0	-1	C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21	C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C([NH-])c2ccccc21,C[C@]1(c2cccc([N-]C(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21	mol20671	C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21
8.9	Baltruschat ChEMBL	0	-1	NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1	NC1=N[C@@]2(c3cccc([N-]C(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1,[NH-]C1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1	mol20672	NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
8.4	Baltruschat ChEMBL	1	0	CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C1N,CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)N=C1N	CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N	mol20673	CN1C(=O)C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N
8.3	Baltruschat ChEMBL	0	-1	NC1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1	NC1=N[C@@]2(CCc3ccc([N-]C(=O)c4ccc(Cl)cn4)cc32)CS1,[NH-]C1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1	mol20674	NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1
8.3	Baltruschat ChEMBL	1	0	NC1=[NH+][C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1,NC1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)c[nH+]4)cc32)CO1	NC1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1	mol20675	NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1
8.3	Baltruschat ChEMBL	1	0	C[C@]1(c2cccc(NC(=O)c3cccc[nH+]3)c2)CSC(N)=N1,C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=[NH+]1	C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1	mol20676	CC1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1
8.3	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=[NH+]1,C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)COC(N)=N1	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1	mol20677	C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1
7.3	Baltruschat ChEMBL	1	0	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)[NH+]=C(N)c2ccccc2O1,C[C@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)N=C(N)c2ccccc2O1	C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1	mol20678	CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1
7.3	Baltruschat ChEMBL	1	0	CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C1N,CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)N=C1N	CN1C(=O)[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N	mol20679	CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N
5.9	Baltruschat ChEMBL	1	0	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c3ccccn23)CC1	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3ccccn23)CC1	mol20680	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3ccccn23)CC1
8.2	Baltruschat ChEMBL	1	0	Cc1[nH+]cc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C	Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C	mol20681	Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
7.2	Baltruschat ChEMBL	1	0	Cn1c[nH+]cc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	mol20682	Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
7.9	Baltruschat ChEMBL	1	0	Cc1[nH]c(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)c[nH+]1	Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH]1	mol20683	Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH]1
6.9	Baltruschat ChEMBL	1	0	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c[nH]2)CC1	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1	mol20684	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1
8.2	Baltruschat ChEMBL	1	0	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2c[nH+]c3n2CCCC3)CC1	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3n2CCCC3)CC1	mol20685	O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3n2CCCC3)CC1
7.9	Baltruschat ChEMBL	1	0	Cc1[nH+]ccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	Cc1nccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1	mol20686	Cc1nccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
5.0	Baltruschat ChEMBL	1	0	Cc1ncc2n1C(=O)N([NH+]1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2,Cc1[nH+]cc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2	Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2	mol20687	Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
5.4	Baltruschat ChEMBL	1	0	Cc1[nH+]c(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O	Cc1nc(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O	mol20688	Cc1nc(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O
5.0	Baltruschat ChEMBL	1	0	Cc1[nH+]cc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2	Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2	mol20689	Cc1ncc2n1C(=O)N(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
9.69	Baltruschat ChEMBL	1	0	CC(C)Oc1[nH+]cc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N,CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)[nH+]o2)cc1C#N,CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CC[NH2+]CC4)no2)cc1C#N,CC(C)Oc1ncc(-c2[nH+]c(-c3ccc4c(c3)CCNCC4)no2)cc1C#N	CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N	mol20690	CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
7.28	Baltruschat ChEMBL	1	0	CC(C)Oc1ccc(-c2[nH+]c(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)[nH+]o2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](C(CO)CO)C4)no2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N	mol20691	CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N
6.07	Baltruschat ChEMBL	1	0	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)[nH+]2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2,Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](CC(=O)N[C@@H](C)CO)C2,Cc1c(-c2nc(-c3ccc(OC(C)C)c(C#N)c3)o[nH+]2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2	mol20692	Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2
6.03	Baltruschat ChEMBL	1	0	CC(C)Oc1ccc(-c2[nH+]c(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)[nH+]o2)cc1C#N,CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCC[NH+](C(CO)CO)C4)no2)cc1C#N	CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N	mol20693	CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N
5.7	Baltruschat ChEMBL	1	0	CN1C(=O)C(c2ccccc2)(c2ccccc2)[NH+]=C1N	CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N	mol20700	CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
7.6	Baltruschat ChEMBL	2	1	NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=[NH+]CCCN12	NC1=NC(c2ccccc2)(c2ccccc2)C2=[NH+]CCCN12,NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21	mol20701	NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
11.0	Baltruschat ChEMBL	1	0	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/C[NH+]2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1,C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2[nH+]c(cs2)CCCCC(=O)O[C@@H](C)C1	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1	mol20702	C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1
8.36	Baltruschat ChEMBL	1	0	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCOCC2)Cc2[nH+]c(cs2)CCCCC(=O)O[C@@H](C)C1,C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/C[NH+]2CCOCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCOCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1	mol20703	C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN2CCOCC2)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1
11.0	Baltruschat ChEMBL	1	0	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/C[NH+](C)C)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1,C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN(C)C)Cc2[nH+]c(cs2)CCCCC(=O)O[C@@H](C)C1	C/C1=C/C=C/C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN(C)C)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1	mol20704	C/C1=C/C=C\C(=O)O[C@H](/C=C(C)/C=C/C(C)=C/CN(C)C)Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C1
9.4	Baltruschat ChEMBL	1	0	CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CC[NH2+]C1	CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1	mol20705	CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1
3.88	Baltruschat ChEMBL	0	-1	O=C(O)c1cc2sccc2[nH]1	O=C([O-])c1cc2sccc2[nH]1,O=C(O)c1cc2sccc2[n-]1	mol20742	O=C(O)c1cc2sccc2[nH]1
7.6	Baltruschat ChEMBL	0	-1	O=c1[nH]c2cccc(Cl)c2cc1O	O=c1[n-]c2cccc(Cl)c2cc1O,O=c1[nH]c2cccc(Cl)c2cc1[O-]	mol20743	O=c1[nH]c2cccc(Cl)c2cc1O
7.33	Baltruschat ChEMBL	0	-1	O=c1[nH]c2ccc(F)c(Cl)c2cc1O	O=c1[nH]c2ccc(F)c(Cl)c2cc1[O-],O=c1[n-]c2ccc(F)c(Cl)c2cc1O	mol20744	O=c1[nH]c2ccc(F)c(Cl)c2cc1O
8.88	Baltruschat ChEMBL	1	0	C[NH2+]CCN(C)C(=O)Oc1ccc(OC)cc1	CNCCN(C)C(=O)Oc1ccc(OC)cc1	mol20746	CNCCN(C)C(=O)Oc1ccc(OC)cc1
9.6	Baltruschat ChEMBL	1	0	COc1ccc(OC(=O)NCCC[NH3+])cc1	COc1ccc(OC(=O)NCCCN)cc1	mol20747	COc1ccc(OC(=O)NCCCN)cc1
8.65	Baltruschat ChEMBL	1	0	COc1ccc(OC(=O)NCC[NH3+])cc1	COc1ccc(OC(=O)NCCN)cc1	mol20748	COc1ccc(OC(=O)NCCN)cc1
8.9	Baltruschat ChEMBL	1	0	COc1ccc(OC(=O)N(C)CC[NH3+])cc1	COc1ccc(OC(=O)N(C)CCN)cc1	mol20749	COc1ccc(OC(=O)N(C)CCN)cc1
10.4	Baltruschat ChEMBL	0	-1	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2cccc([O-])c2)CC1,CC1CCN(CC[C@H]2CCC[NH+]2S(=O)(=O)c2cccc([O-])c2)CC1	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc([O-])c2)CC1	mol20750	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
10.4	Baltruschat ChEMBL	1	0	CC1CCN(CC[C@H]2CCC[NH+]2S(=O)(=O)c2cccc3ccccc23)CC1,CC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1	mol20751	CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
8.1	Baltruschat ChEMBL	1	0	CSc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccccc1S2,CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2	CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2	mol20752	CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
7.3	Baltruschat ChEMBL	1	0	CC1=CC=C[C@H](C#N)[C@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)[NH+](C)CC3	CC1=CC=C[C@H](C#N)[C@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3	mol20753	CC1=CC=CC(C#N)[C@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
7.3	Baltruschat ChEMBL	1	0	C[C@@H]1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)[NH+](C)CC3	C[C@@H]1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3	mol20754	CC1C=CC=C(C#N)[C@@H]1c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
7.4	Baltruschat ChEMBL	1	0	COc1ccccc1N1CC[NH+](CCNS(=O)(=O)c2ccc(C)cc2)CC1,COc1ccccc1N1CCN(CC[NH2+]S(=O)(=O)c2ccc(C)cc2)CC1,COc1ccccc1[NH+]1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1	COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1	mol20755	COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1
7.5	Baltruschat ChEMBL	1	0	COc1ccccc1N1CC[NH+](CCCNS(=O)(=O)c2ccc(C)cc2)CC1,COc1ccccc1[NH+]1CCN(CCCNS(=O)(=O)c2ccc(C)cc2)CC1,COc1ccccc1N1CCN(CCC[NH2+]S(=O)(=O)c2ccc(C)cc2)CC1	COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(C)cc2)CC1	mol20756	COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(C)cc2)CC1
7.5	Baltruschat ChEMBL	1	0	COc1ccc(S(=O)(=O)NCCCN2CC[NH+](c3ccccc3OC)CC2)cc1,COc1ccc(S(=O)(=O)NCCC[NH+]2CCN(c3ccccc3OC)CC2)cc1,COc1ccc(S(=O)(=O)[NH2+]CCCN2CCN(c3ccccc3OC)CC2)cc1	COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1	mol20757	COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
7.0	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)CC[NH+](CCCNS(=O)(=O)c1ccccc1)C2,COc1ccc2c(c1)CCN(CCC[NH2+]S(=O)(=O)c1ccccc1)C2	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccccc1)C2	mol20758	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccccc1)C2
7.4	Baltruschat ChEMBL	1	0	CC[NH+](CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1,CCN(CCC[NH+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1	mol20759	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1
7.0	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)CCN(CCC[NH2+]S(=O)(=O)c1ccc(C)cc1)C2,COc1ccc2c(c1)CC[NH+](CCCNS(=O)(=O)c1ccc(C)cc1)C2	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2	mol20760	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccc(C)cc1)C2
7.4	Baltruschat ChEMBL	1	0	CC[NH+](CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1,CCN(CCC[NH+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1	mol20761	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1
7.0	Baltruschat ChEMBL	1	0	COc1ccc(S(=O)(=O)NCCC[NH+]2CCc3cc(OC)ccc3C2)cc1,COc1ccc(S(=O)(=O)[NH2+]CCCN2CCc3cc(OC)ccc3C2)cc1	COc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1	mol20762	COc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1
7.4	Baltruschat ChEMBL	1	0	CCN(CCC[NH+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1,CC[NH+](CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1	mol20763	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1
7.0	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)CC[NH+](CCCNS(=O)(=O)c1cccc3ccccc13)C2,COc1ccc2c(c1)CCN(CCC[NH2+]S(=O)(=O)c1cccc3ccccc13)C2	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2	mol20764	COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2
7.4	Baltruschat ChEMBL	1	0	CC[NH+](CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12,CCN(CCC[NH+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12	mol20765	CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12
9.2	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)c(CC[NH+](C)C)cn2C	COc1ccc2c(c1)c(CCN(C)C)cn2C	mol20766	COc1ccc2c(c1)c(CCN(C)C)cn2C
7.7	Baltruschat ChEMBL	1	0	COc1ccc2[nH]cc(C3=CC[NH+](Cc4ccccc4)CC3)c2c1	COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1	mol20767	COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
10.4	Baltruschat ChEMBL	1	0	Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CC[NH+]2CCC(C)CC2)c1,Cc1cccc(S(=O)(=O)[NH+]2CCC[C@@H]2CCN2CCC(C)CC2)c1	Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1	mol20768	Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
8.6	Baltruschat ChEMBL	1	0	COc1ccc2c(c1)[NH+](CCN(C)C)CCO2,COc1ccc2c(c1)N(CC[NH+](C)C)CCO2	COc1ccc2c(c1)N(CCN(C)C)CCO2	mol20769	COc1ccc2c(c1)N(CCN(C)C)CCO2
8.6	Baltruschat ChEMBL	0	-1	O/N=C/c1ccns1,[O-]/N=C/c1cc[nH+]s1	[O-]/N=C/c1ccns1	mol20770	O/N=C/c1ccns1
8.9	Baltruschat ChEMBL	0	-1	O/N=C/C(F)(F)F	[O-]/N=C/C(F)(F)F	mol20771	O/N=C/C(F)(F)F
2.4	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc[nH+]cc2C1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2ncncc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2[nH+]cncc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2ncncc2C1	mol20772	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2ncncc2C1
6.5	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc(N)sc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc([NH3+])sc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2[nH+]c(N)sc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@H]1CCc2nc(N)sc2C1	mol20773	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)sc2C1
6.1	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2[nH+]c(N)sc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc([NH3+])sc2C1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1	mol20774	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
4.0	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH+][nH]cc2C1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2n[nH]cc2C1	mol20775	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2n[nH]cc2C1
3.7	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2n[nH]cc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2[nH+][nH]cc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCc2n[nH]cc2C1	mol20776	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2n[nH]cc2C1
3.2	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2[nH+]n(C)cc2C1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nn(C)cc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@@H]1CCc2nn(C)cc2C1	mol20777	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2nn(C)cc2C1
3.6	Baltruschat ChEMBL	1	0	Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nn(C)cc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH+]n(C)cc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nn(C)cc2C1	mol20778	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nn(C)cc2C1
4.7	Baltruschat ChEMBL	1	0	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)[nH+]cc2C1,Cc1ccc([NH2+]S(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)ncc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2[nH+]c(N)ncc2C1,Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc([NH3+])ncc2C1	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CCc2nc(N)ncc2C1	mol20779	Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCc2nc(N)ncc2C1
0.5	Baltruschat ChEMBL	1	0	NC(=S)N/[NH+]=C/c1ccco1	NC(=S)N/N=C/c1ccco1	mol20780	NC(=S)N/N=C/c1ccco1
0.5	Baltruschat ChEMBL	1	0	NC(=S)N/[NH+]=C/c1ccc[nH]1	NC(=S)N/N=C/c1ccc[nH]1	mol20781	NC(=S)N/N=C/c1ccc[nH]1
5.0	Baltruschat ChEMBL	1	0	N/C(S)=[NH+]/N=C/c1ccccn1,N/C(S)=N/N=C/c1cccc[nH+]1,N/C([S-])=N/[NH+]=C/c1cccc[nH+]1,N/C(S)=N/[NH+]=C/c1ccccn1	N/C([S-])=N/N=C/c1cccc[nH+]1,N/C([S-])=N/[NH+]=C/c1ccccn1,N/C(S)=N/N=C/c1ccccn1	mol20782	N/C(S)=N/N=C/c1ccccn1
9.0	Baltruschat ChEMBL	0	-1	CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1	CN(C)Cc1cc([N-]S(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1	mol20787	CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
4.0	Baltruschat ChEMBL	0	-1	O=C([O-])c1cc(F)c2[nH+]c(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)[nH+]oc3C3CC3)C4)sc2c1,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1	O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1	mol20788	O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
5.1	Baltruschat ChEMBL	0	-1	O=C([O-])c1ccc2[nH+]c(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1ccc2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,O=C(O)c1ccc2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1ccc2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)[nH+]oc3C3CC3)C4)sc2c1	O=C([O-])c1ccc2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1	mol20789	O=C(O)c1ccc2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
5.5	Baltruschat ChEMBL	0	-1	Cc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)[nH+]c12,Cc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)[nH+]oc3C3CC3)C4)nc12,Cc1cc(C(=O)[O-])cc2sc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12,Cc1cc(C(=O)O)cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12	Cc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12	mol20790	Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
4.5	Baltruschat ChEMBL	0	-1	COc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)[nH+]c12,COc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)[nH+]oc3C3CC3)C4)nc12,COc1cc(C(=O)O)cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12,COc1cc(C(=O)[O-])cc2sc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12	COc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12	mol20791	COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12
4.0	Baltruschat ChEMBL	0	-1	O=C([O-])c1cc(F)c2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2[nH+]c(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)[nH+]oc3C3CC3)C4)sc2c1	O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1	mol20792	O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1
4.0	Baltruschat ChEMBL	0	-1	O=C([O-])c1cc(F)c2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2[nH+]c(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1,O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)[nH+]oc3C3CC3)C4)sc2c1	O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1	mol20793	O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1
9.9	Baltruschat ChEMBL	1	0	CCc1ccc(CCCC[NH+](C)C)cc1	CCc1ccc(CCCCN(C)C)cc1	mol20794	CCc1ccc(CCCCN(C)C)cc1
9.6	Baltruschat ChEMBL	1	0	C[NH+](C)CCCCc1ccc(C2(O)COC2)cc1	CN(C)CCCCc1ccc(C2(O)COC2)cc1	mol20795	CN(C)CCCCc1ccc(C2(O)COC2)cc1
9.9	Baltruschat ChEMBL	1	0	C[NH+](C)CCCCc1ccc(C2(F)COC2)cc1	CN(C)CCCCc1ccc(C2(F)COC2)cc1	mol20796	CN(C)CCCCc1ccc(C2(F)COC2)cc1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCCCc1ccc(C2(F)COC2)cc1	CN(C)CCCCc1ccc(C2(F)COC2)cc1	mol20796	CN(C)CCCCc1ccc(C2(F)COC2)cc1
9.5	Baltruschat ChEMBL	1	0	C[NH+](C)CCC(C)(C)Cc1ccc(C(C)(C)C)cc1	CN(C)CCC(C)(C)Cc1ccc(C(C)(C)C)cc1	mol20797	CN(C)CCC(C)(C)Cc1ccc(C(C)(C)C)cc1
10.1	Baltruschat ChEMBL	1	0	CC1(C)CC[NH+]1Cc1ccc2c(c1)OCO2	CC1(C)CCN1Cc1ccc2c(c1)OCO2	mol20798	CC1(C)CCN1Cc1ccc2c(c1)OCO2
6.2	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCC13COC3)OCO2	c1cc2c(cc1CN1CCC13COC3)OCO2	mol20799	c1cc2c(cc1CN1CCC13COC3)OCO2
9.6	Baltruschat ChEMBL	1	0	CC1(C)C[NH+](Cc2ccc3c(c2)OCO3)C1	CC1(C)CN(Cc2ccc3c(c2)OCO3)C1	mol20800	CC1(C)CN(Cc2ccc3c(c2)OCO3)C1
8.0	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CC3(COC3)C1)OCO2	c1cc2c(cc1CN1CC3(COC3)C1)OCO2	mol20801	c1cc2c(cc1CN1CC3(COC3)C1)OCO2
10.0	Baltruschat ChEMBL	1	0	CC1(C)CCC[NH+]1Cc1ccc2c(c1)OCO2	CC1(C)CCCN1Cc1ccc2c(c1)OCO2	mol20802	CC1(C)CCCN1Cc1ccc2c(c1)OCO2
6.3	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCCC13COC3)OCO2	c1cc2c(cc1CN1CCCC13COC3)OCO2	mol20803	c1cc2c(cc1CN1CCCC13COC3)OCO2
9.7	Baltruschat ChEMBL	1	0	CC1(C)CC[NH+](Cc2ccc3c(c2)OCO3)C1	CC1(C)CCN(Cc2ccc3c(c2)OCO3)C1	mol20804	CC1(C)CCN(Cc2ccc3c(c2)OCO3)C1
8.1	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCC3(COC3)C1)OCO2	c1cc2c(cc1CN1CCC3(COC3)C1)OCO2	mol20805	c1cc2c(cc1CN1CCC3(COC3)C1)OCO2
6.1	Baltruschat ChEMBL	1	0	O=C1CC[NH+](Cc2ccc3c(c2)OCO3)C1	O=C1CCN(Cc2ccc3c(c2)OCO3)C1	mol20806	O=C1CCN(Cc2ccc3c(c2)OCO3)C1
10.2	Baltruschat ChEMBL	1	0	CC1(C)CCCC[NH+]1Cc1ccc2c(c1)OCO2	CC1(C)CCCCN1Cc1ccc2c(c1)OCO2	mol20807	CC1(C)CCCCN1Cc1ccc2c(c1)OCO2
7.0	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCCCC13COC3)OCO2	c1cc2c(cc1CN1CCCCC13COC3)OCO2	mol20808	c1cc2c(cc1CN1CCCCC13COC3)OCO2
9.4	Baltruschat ChEMBL	1	0	CC1(C)CCC[NH+](Cc2ccc3c(c2)OCO3)C1	CC1(C)CCCN(Cc2ccc3c(c2)OCO3)C1	mol20809	CC1(C)CCCN(Cc2ccc3c(c2)OCO3)C1
7.9	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCCC3(COC3)C1)OCO2	c1cc2c(cc1CN1CCCC3(COC3)C1)OCO2	mol20810	c1cc2c(cc1CN1CCCC3(COC3)C1)OCO2
7.6	Baltruschat ChEMBL	1	0	O=C1CCC[NH+](Cc2ccc3c(c2)OCO3)C1	O=C1CCCN(Cc2ccc3c(c2)OCO3)C1	mol20811	O=C1CCCN(Cc2ccc3c(c2)OCO3)C1
9.5	Baltruschat ChEMBL	1	0	CC1(C)CC[NH+](Cc2ccc3c(c2)OCO3)CC1	CC1(C)CCN(Cc2ccc3c(c2)OCO3)CC1	mol20812	CC1(C)CCN(Cc2ccc3c(c2)OCO3)CC1
8.3	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCC3(CC1)COC3)OCO2	c1cc2c(cc1CN1CCC3(CC1)COC3)OCO2	mol20813	c1cc2c(cc1CN1CCC3(CC1)COC3)OCO2
7.5	Baltruschat ChEMBL	1	0	O=C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	O=C1CCN(Cc2ccc3c(c2)OCO3)CC1	mol20814	O=C1CCN(Cc2ccc3c(c2)OCO3)CC1
7.1	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1C[C@H]3C[C@@H](C1)O3)OCO2	c1cc2c(cc1CN1C[C@H]3C[C@@H](C1)O3)OCO2	mol20815	c1cc2c(cc1CN1CC3CC(C1)O3)OCO2
7.0	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCOCC1)OCO2	c1cc2c(cc1CN1CCOCC1)OCO2	mol20816	c1cc2c(cc1CN1CCOCC1)OCO2
9.6	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCCCC1)OCO2	c1cc2c(cc1CN1CCCCC1)OCO2	mol20817	c1cc2c(cc1CN1CCCCC1)OCO2
9.7	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCCC1)OCO2	c1cc2c(cc1CN1CCCC1)OCO2	mol20818	c1cc2c(cc1CN1CCCC1)OCO2
9.5	Baltruschat ChEMBL	1	0	c1cc2c(cc1C[NH+]1CCC1)OCO2	c1cc2c(cc1CN1CCC1)OCO2	mol20819	c1cc2c(cc1CN1CCC1)OCO2
7.1	Baltruschat ChEMBL	1	0	Nc1nc[nH+]c2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CCNCC1(F)F,Nc1ncnc2c1c(Sc1cccc(Cl)c1)[nH+]n2C[C@H]1CCNCC1(F)F,Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CC[NH2+]CC1(F)F,[NH3+]c1ncnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CCNCC1(F)F,Nc1[nH+]cnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CCNCC1(F)F	Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2C[C@H]1CCNCC1(F)F	mol20820	Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
7.1	Baltruschat ChEMBL	1	0	Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2C[C@@H]1CC[NH2+]CC1(F)F,Nc1ncnc2c1c(Oc1cccc(Cl)c1)[nH+]n2C[C@@H]1CCNCC1(F)F,[NH3+]c1ncnc2c1c(Oc1cccc(Cl)c1)nn2C[C@@H]1CCNCC1(F)F,Nc1nc[nH+]c2c1c(Oc1cccc(Cl)c1)nn2C[C@@H]1CCNCC1(F)F,Nc1[nH+]cnc2c1c(Oc1cccc(Cl)c1)nn2C[C@@H]1CCNCC1(F)F	Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2C[C@@H]1CCNCC1(F)F	mol20821	Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
10.4	Baltruschat ChEMBL	1	0	Nc1nc[nH+]c2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1,Nc1ncnc2c1c(Sc1cccc(Cl)c1)[nH+]n2CC1CCNCC1,Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CC[NH2+]CC1,[NH3+]c1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1,Nc1[nH+]cnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1	Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1	mol20822	Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1
10.4	Baltruschat ChEMBL	1	0	[NH3+]c1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1,Nc1[nH+]cnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1,Nc1ncnc2c1c(Oc1cccc(Cl)c1)[nH+]n2CC1CCNCC1,Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CC[NH2+]CC1,Nc1nc[nH+]c2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1	Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1	mol20823	Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1
4.02	Baltruschat ChEMBL	0	-1	O=C(O)Cc1cc(F)ccc1Nc1c(Cl)cccc1Cl,O=C([O-])Cc1cc(F)ccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1cc(F)ccc1Nc1c(Cl)cccc1Cl	mol20825	O=C(O)Cc1cc(F)ccc1Nc1c(Cl)cccc1Cl
4.3	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1ccc(Cl)c(Cl)c1,O=C([O-])Cc1ccccc1[NH2+]c1ccc(Cl)c(Cl)c1	O=C([O-])Cc1ccccc1Nc1ccc(Cl)c(Cl)c1	mol20826	O=C(O)Cc1ccccc1Nc1ccc(Cl)c(Cl)c1
4.1	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1ccccc1[NH2+]c1ccccc1,O=C(O)Cc1ccccc1Nc1ccccc1	O=C([O-])Cc1ccccc1Nc1ccccc1	mol20827	O=C(O)Cc1ccccc1Nc1ccccc1
4.2	Baltruschat ChEMBL	1	0	Cc1cc(C)c(C)c([NH2+]c2ccccc2CC(=O)O)c1C	Cc1cc(C)c(C)c([NH2+]c2ccccc2CC(=O)[O-])c1C,Cc1cc(C)c(C)c(Nc2ccccc2CC(=O)O)c1C	mol20828	Cc1cc(C)c(C)c(Nc2ccccc2CC(=O)O)c1C
4.2	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br,O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1Br	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Br	mol20829	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br
4.3	Baltruschat ChEMBL	0	-1	Cc1c(Cl)cccc1[NH2+]c1ccccc1CC(=O)[O-],Cc1c(Cl)cccc1Nc1ccccc1CC(=O)O	Cc1c(Cl)cccc1Nc1ccccc1CC(=O)[O-]	mol20830	Cc1c(Cl)cccc1Nc1ccccc1CC(=O)O
4.13	Baltruschat ChEMBL	1	0	COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)O)c(Cl)c1O	COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)[O-])c(Cl)c1O,COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1O,COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)O)c(Cl)c1[O-]	mol20831	COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1O
4.07	Baltruschat ChEMBL	0	-1	Cc1cccc(C)c1[NH2+]c1ccccc1CC(=O)[O-],Cc1cccc(C)c1Nc1ccccc1CC(=O)O	Cc1cccc(C)c1Nc1ccccc1CC(=O)[O-]	mol20832	Cc1cccc(C)c1Nc1ccccc1CC(=O)O
4.31	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1cc(Cl)cc(Cl)c1,O=C([O-])Cc1ccccc1[NH2+]c1cc(Cl)cc(Cl)c1	O=C([O-])Cc1ccccc1Nc1cc(Cl)cc(Cl)c1	mol20833	O=C(O)Cc1ccccc1Nc1cc(Cl)cc(Cl)c1
4.22	Baltruschat ChEMBL	1	0	O=C(O)Cc1cc(O)ccc1[NH2+]c1c(Cl)cccc1Cl	O=C([O-])Cc1cc(O)ccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl,O=C(O)Cc1cc([O-])ccc1[NH2+]c1c(Cl)cccc1Cl	mol20834	O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
4.4	Baltruschat ChEMBL	1	0	O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cc(O)cc1Cl	O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cc(O)cc1Cl,O=C(O)Cc1ccccc1[NH2+]c1c(Cl)cc([O-])cc1Cl,O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl	mol20835	O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
4.09	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1c(F)cccc1F,O=C([O-])Cc1ccccc1[NH2+]c1c(F)cccc1F	O=C([O-])Cc1ccccc1Nc1c(F)cccc1F	mol20836	O=C(O)Cc1ccccc1Nc1c(F)cccc1F
4.48	Baltruschat ChEMBL	0	-1	O=C([O-])Cc1c(O)cccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1c([O-])cccc1[NH2+]c1c(Cl)cccc1Cl,O=C(O)Cc1c(O)cccc1Nc1c(Cl)cccc1Cl	O=C([O-])Cc1c([O-])cccc1[NH2+]c1c(Cl)cccc1Cl,O=C([O-])Cc1c(O)cccc1Nc1c(Cl)cccc1Cl,O=C(O)Cc1c([O-])cccc1Nc1c(Cl)cccc1Cl	mol20837	O=C(O)Cc1c(O)cccc1Nc1c(Cl)cccc1Cl
4.2	Baltruschat ChEMBL	1	0	COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)O)c(Cl)c1	COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1,COc1cc(Cl)c([NH2+]c2ccccc2CC(=O)[O-])c(Cl)c1	mol20838	COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1
4.24	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1I,O=C([O-])Cc1ccccc1[NH2+]c1c(Cl)cccc1I	O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1I	mol20839	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1I
3.95	Baltruschat ChEMBL	1	0	COc1ccc(Cl)c([NH2+]c2ccccc2CC(=O)O)c1Cl	COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl,COc1ccc(Cl)c([NH2+]c2ccccc2CC(=O)[O-])c1Cl	mol20841	COc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl
4.2	Baltruschat ChEMBL	0	-1	O=C(O)Cc1ccccc1Nc1cccc(Cl)c1Cl,O=C([O-])Cc1ccccc1[NH2+]c1cccc(Cl)c1Cl	O=C([O-])Cc1ccccc1Nc1cccc(Cl)c1Cl	mol20842	O=C(O)Cc1ccccc1Nc1cccc(Cl)c1Cl
7.21	Baltruschat ChEMBL	1	0	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nn[nH+]n4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4[nH+]nnn4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4n[nH+]nn4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCC[NH2+]Cc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12	mol20843	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12
8.2	Baltruschat ChEMBL	1	0	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCC[NH2+]Cc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4n[nH+]nn4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4[nH+]nnn4-c4ccccc4)c(OC)c3)cc12,CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4nn[nH+]n4-c4ccccc4)c(OC)c3)cc12	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12	mol20844	CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12
4.73	Baltruschat ChEMBL	2	1	CCOC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]\O)cc1)C1CCCCC1	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]\O)cc1)C1CCCCC1,CCOC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1	mol20853	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
3.98	Baltruschat ChEMBL	2	1	CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]/O)s1)C(c1ccccc1)c1ccccc1	CCOC(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]/O)s1)C(c1ccccc1)c1ccccc1,CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1	mol20854	CCOC(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1
1.91	Baltruschat ChEMBL	3	2	NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=[OH+])[C@@H](NCC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,N=C(N)c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=[OH+])[C@@H](NCC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,N=C(N)c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,NC(=[NH2+])c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1,N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=[OH+])[C@@H]([NH2+]CC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,NC(=[NH2+])c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=[OH+])[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1,NC(=[NH2+])c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=O)[C@@H](NCC(O)=[OH+])C(c2ccccc2)c2ccccc2)s1,N=C(N)c1ccc(CNC(=[OH+])[C@@H]2CCCN2C(=[OH+])[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1,NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=[OH+])[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1	NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1	mol20855	N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
9.87	Baltruschat ChEMBL	0	-1	CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O	CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[n-]c4ccccc4c3C[C@@H]2C1=O	mol20856	CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
9.59	Baltruschat ChEMBL	1	0	COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)Nc2c(C)cccc2C)CC1,COc1ccccc1OC[C@H](O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1	COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1	mol20857	COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
9.8	Baltruschat ChEMBL	0	-1	CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC	CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc([N-]C(C)=O)c3C2=O)ccc1OC	mol20859	CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
8.51	Baltruschat ChEMBL	0	-1	CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol20860	CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
4.8	Baltruschat ChEMBL	0	-1	CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	mol20860	CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
10.3	Baltruschat ChEMBL	0	-1	CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1	CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccccn1	mol20861	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
11.5	Baltruschat ChEMBL	1	0	CN1CC[NH+](c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,C[NH+]1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1	CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1	mol20862	CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
7.18	Baltruschat ChEMBL	0	-1	O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1	O=C1[N-]c2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1	mol20863	O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
9.97	Baltruschat ChEMBL	1	0	C[NH2+]CC[C@H](Oc1cccc2ccccc12)c1cccs1	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	mol20864	CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
9.27	Baltruschat ChEMBL	1	0	Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1,Clc1ccc2c(c1)CCc1ccc[nH+]c1C2=C1CCNCC1	Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1	mol20865	Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
13.09	Baltruschat ChEMBL	0	-1	Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1	Cc1onc(-c2ccccc2)c1-c1ccc(S([NH-])(=O)=O)cc1	mol2938	Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
10.01	Novartis	0	-1	Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1	Cc1onc(-c2ccccc2)c1-c1ccc(S([NH-])(=O)=O)cc1	mol2938	Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
14.28	Baltruschat ChEMBL	-1	-2	CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC[O-])[C@@H](O)[C@H]3O)c2n1,CCCSc1nc([N-][C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3[O-])c2n1,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H]([O-])[C@H]3O)c2n1	CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC[O-])[C@@H]([O-])[C@H]3O)c2n1,CCCSc1nc([N-][C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H]([O-])[C@H]3O)c2n1,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H]([O-])[C@H]3[O-])c2n1,CCCSc1nc([N-][C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC[O-])[C@@H](O)[C@H]3O)c2n1,CCCSc1nc([N-][C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3[O-])c2n1,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC[O-])[C@@H](O)[C@H]3[O-])c2n1	mol20866	CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
15.0	Baltruschat ChEMBL	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C	C#C[C@]1([O-])CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)[CH-]4)[C@H]3CC[C@@]21C,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(C[CH-]C(=O)C4)[C@H]3CC[C@@]21C	mol20867	C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
15.14	Baltruschat ChEMBL	0	-1	C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	C[C@H]([N-]C(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	mol20868	C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
14.94	Baltruschat ChEMBL	0	-1	N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1	N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[n-]ccc23)cn1	mol20869	N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
14.79	Baltruschat ChEMBL	-1	-2	CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-]	CCOc1cc(CC(=O)[N-][C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-],CCOc1cc([CH-]C(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-],CCOc1cc([CH-]C(=O)[N-][C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O	mol20870	CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
13.74	Baltruschat ChEMBL	-1	-2	CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1	""	mol20872	CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
13.98	Baltruschat ChEMBL	-1	-2	[O-][C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1	[O-][C@H](CNC[C@@H]([O-])[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1	mol20874	O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
14.58	Baltruschat ChEMBL	-2	-3	CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc([O-])c3[n-]c(=O)ccc13)C2	CCc1cc2c(cc1CC)CC(NC[C@H]([O-])c1ccc([O-])c3[n-]c(=O)ccc13)C2	mol20877	CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
12.87	Baltruschat ChEMBL	0	-1	CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	CC(C)C(=O)[N-]c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	mol20878	CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
13.52	Baltruschat ChEMBL	0	-1	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1	[NH-]C(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1	mol20880	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
14.59	Baltruschat ChEMBL	0	-1	O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12	O=C(O[C@H]1C[C@@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[n-]c2ccccc12	mol20881	O=C(O[C@H]1CC2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
14.4	Baltruschat ChEMBL	-2	-3	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H]([O-])C[C@@H]([O-])CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
4.38	AttenGpKa training set	1	0	COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
5.29	AttenGpKa training set	0	-1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,COCc1c(C(C)C)[nH+]c(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	mol20882	COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
8.36	Baltruschat ChEMBL	0	-1	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO	mol20883	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
6.0	Baltruschat ChEMBL	0	-1	CCc1ccc(-n2c(Cl)cc3[nH]c(=O)c(-c4ccccc4)c(O)c32)cc1	CCc1ccc(-n2c(Cl)cc3[nH]c(=O)c(-c4ccccc4)c([O-])c32)cc1,CCc1ccc(-n2c(Cl)cc3[n-]c(=O)c(-c4ccccc4)c(O)c32)cc1	mol20884	CCc1ccc(-n2c(Cl)cc3[nH]c(=O)c(-c4ccccc4)c(O)c32)cc1
3.1	Baltruschat ChEMBL	3	2	Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2	Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)[O-])c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2,Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H](Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2,Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)n3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2,Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2	mol20885	Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2
4.3	Baltruschat ChEMBL	0	-1	Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)[nH+]3)c21,Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4[nH+]cc(C(=O)[O-])c4C)n3)c21,Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21,Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1[NH2+][C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)n3)c21	Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1N[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)[O-])c4C)n3)c21	mol20886	Cc1cc(C2CCN(C(=O)C3CC3)CC2)ccc1NC1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C)n3)c21
5.7	Baltruschat ChEMBL	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C([O-])C(=O)c3ccccc3C2=O)CC1	mol20887	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1
5.69999980926514	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C([O-])C(=O)c3ccccc3C2=O)CC1	mol20887	CC(C)(C)[C@H]1CC[C@H](CC2=C(O)C(=O)c3ccccc3C2=O)CC1
2.28	Baltruschat ChEMBL	0	-1	CC(C)(C)[C@H]1CC[C@@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@@H](CC2=C(OCOP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1	mol20888	CC(C)(C)C1CCC(CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
2.68	Baltruschat ChEMBL	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1	mol20889	CC(C)(C)C1CCC(CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
7.3	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH+](C)CC4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C	mol20890	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C
7.4	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH+](C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C	mol20891	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C
8.3	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH2+]CC4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCNCC4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNCC4)cc(=O)oc3c2C)OC1(C)C	mol20892	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNCC4)cc(=O)oc3c2C)OC1(C)C
3.6	Baltruschat ChEMBL	0	-1	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	mol20893	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
5.5	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5cccc[nH+]5)CC4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH+](c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C	mol20894	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C
9.0	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC([NH+](C)C)CC4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C	mol20895	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C
8.0	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4C[C@@H](C)[NH2+][C@H](C)C4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4C[C@@H](C)N[C@H](C)C4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4C[C@@H](C)N[C@H](C)C4)cc(=O)oc3c2C)OC1(C)C	mol20896	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC(C)NC(C)C4)cc(=O)oc3c2C)OC1(C)C
7.5	Baltruschat ChEMBL	1	0	CCN1CC[NH+](c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1,CC[NH+]1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1	CCN1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1	mol20897	CCN1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1
8.2	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+](C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CC[NH+](C)C)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C	mol20898	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C
8.3	Baltruschat ChEMBL	1	0	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([NH+]4CCN[C@@H](C)C4)cc(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC[NH2+][C@@H](C)C4)cc(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN[C@@H](C)C4)cc(=O)oc3c2C)OC1(C)C	mol20899	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNC(C)C4)cc(=O)oc3c2C)OC1(C)C
3.7	Baltruschat ChEMBL	0	-1	CCNC(=O)Nc1cc(-c2[nH+]c(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1,CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)c[nH+]1,CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2c[nH+]cc(C(=O)[O-])c2)cn1,CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)[O-])c2)cn1	mol20900	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1
6.6	Baltruschat ChEMBL	0	-1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[n-]c(=O)o3)c2)cn1	mol20901	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
3.7	Baltruschat ChEMBL	0	-1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[nH]3)c2)cn1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[n-]3)c2)cn1	mol20902	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[nH]3)c2)cn1
5.4	Baltruschat ChEMBL	0	-1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[n-]3)c2)cn1	mol20903	CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1
6.8	Baltruschat ChEMBL	2	1	C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1[nH+]ccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1	C[C@H](O)c1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1	mol20904	C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
6.0	Baltruschat ChEMBL	2	1	C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,C[C@H](O)c1[nH+]ccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1	C[C@H](O)c1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)cc[nH+]1,C[C@H](O)c1nccc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,C[C@H](O)c1nccc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1	mol20904	C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
6.2	Baltruschat ChEMBL	1	0	Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1	mol20905	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
4.8	Baltruschat ChEMBL	2	1	Cc1nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1,Cc1nc(C)nc([NH+]2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]c(C)[nH+]1,Cc1nc(C)[nH+]c(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)[nH+]1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)nc(C)[nH+]1,Cc1nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1,Cc1nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1	Cc1nc(C)nc(N2C[C@@H](C)[NH+](c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3cc[nH+]c([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc([NH+]2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)[nH+]c(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1,Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)[nH+]3)[C@@H](C)C2)n1,Cc1nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)nc(C)[nH+]1	mol20905	Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
3.76	Baltruschat ChEMBL	1	0	[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)O)cc1	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)[O-])C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)O)cc1	mol20906	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1
4.83	Baltruschat ChEMBL	0	-1	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)[O-])C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)O)cc1	Nc1ccc(CON[C@@H](CCC(=O)[O-])C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol20906	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1
4.3	Baltruschat ChEMBL	1	0	[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)O)cc1	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(CON[C@@H](CCC(=O)[O-])C(=O)O)cc1,Nc1ccc(CO[NH2+][C@@H](CCC(=O)[O-])C(=O)O)cc1	mol20906	Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1
4.25	Baltruschat ChEMBL	0	-1	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	N[C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	mol20907	N[C@H](CCC(=O)O)C(=O)O
2.19	Baltruschat ChEMBL	1	0	[NH3+][C@H](CCC(=O)O)C(=O)O	[NH3+][C@H](CCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)O)C(=O)O	mol20907	N[C@H](CCC(=O)O)C(=O)O
4.89	Baltruschat ChEMBL	0	-1	Cc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1	Cc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c([O-])c(I)c1	mol20909	Cc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
7.74	Baltruschat ChEMBL	0	-1	CCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1	CCc1oc2ccccc2c(=O)c1C(=O)c1ccc([O-])cc1	mol20910	CCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
7.74	Baltruschat ChEMBL	0	-1	Cc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1	Cc1oc2ccccc2c(=O)c1C(=O)c1ccc([O-])cc1	mol20911	Cc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
4.72	Baltruschat ChEMBL	0	-1	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c(O)c(Br)c1	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c([O-])c(Br)c1	mol20912	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(Br)c(O)c(Br)c1
4.89	Baltruschat ChEMBL	0	-1	CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1	CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c([O-])c(I)c1	mol20913	CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
4.89	Baltruschat ChEMBL	0	-1	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c([O-])c(I)c1	mol20914	CCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
7.74	Baltruschat ChEMBL	0	-1	CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1	CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc([O-])cc1	mol20915	CCCc1oc2ccccc2c(=O)c1C(=O)c1ccc(O)cc1
5.3	Baltruschat ChEMBL	2	1	COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F,COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F	COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F,COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F	mol20916	COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F
6.5	Baltruschat ChEMBL	1	0	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=[NH+]CC(F)(F)CN12,NC1=[NH+][C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN21	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12	mol20917	NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12
9.92	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1	mol20918	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1
9.81	Baltruschat ChEMBL	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	mol20920	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
9.7	AttenGpKa training set	1	0	C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2	mol20920	CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
9.0	Baltruschat ChEMBL	1	0	C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@H](O)c1ccccc1)N(C)C	mol20921	CC([C@H](O)c1ccccc1)N(C)C
4.34	Baltruschat ChEMBL	1	0	N#CCC(=O)N1CCC[C@@H](n2cnc3c[nH+]c4[nH]ccc4c32)C1,N#CCC(=O)N1CCC[C@@H](n2c[nH+]c3cnc4[nH]ccc4c32)C1	N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1	mol20923	N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
1.96	Baltruschat ChEMBL	1	0	N#CCC(=O)N1CCC[C@@H](n2nnc3c[nH+]c4[nH]ccc4c32)C1,N#CCC(=O)N1CCC[C@@H](n2n[nH+]c3cnc4[nH]ccc4c32)C1,N#CCC(=O)N1CCC[C@@H](n2[nH+]nc3cnc4[nH]ccc4c32)C1	N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1	mol20924	N#CCC(=O)N1CCC[C@@H](n2nnc3cnc4[nH]ccc4c32)C1
7.17	Baltruschat ChEMBL	1	0	C[C@@H]1C[NH2+][C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1	C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1	mol20925	C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
6.72	Baltruschat ChEMBL	1	0	C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCC[NH2+][C@@H](C2CC2)C(=O)N1C	C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C	mol20926	C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCc2ccccc2OCCN[C@@H](C2CC2)C(=O)N1C
6.45	Baltruschat ChEMBL	1	0	CCC[C@@H]1[NH2+]CCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O	mol20927	CCC[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N(C)C1=O
3.96	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)cc(F)c1O,CC[NH+](CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc(F)c1[O-],CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(F)c1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc(F)c1O	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)cc(F)c1[O-],CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)cc(F)c1[O-],CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(F)c1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(F)c1[O-],CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)cc(F)c1O	mol20936	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O
2.59	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1c(O)cc(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])cc(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F,CCN(CC)Cc1c(O)cc(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c(O)cc(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F	CCN(CC)Cc1c(O)cc(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c(O)cc(F)c(Nc2ccnc3cc(Cl)ccc23)c1F,CCN(CC)Cc1c([O-])cc(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F,CCN(CC)Cc1c(O)cc(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])cc(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])cc(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F	mol20937	CCN(CC)Cc1c(O)cc(F)c(Nc2ccnc3cc(Cl)ccc23)c1F
3.42	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1[O-],CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)c(F)c(F)c1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1O	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)c(F)c(F)c1O,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1[O-],CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O,CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)c(F)c(F)c1[O-],CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1O,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1[O-]	mol20938	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O
2.17	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1c(O)c(F)c(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])c(F)c(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c(O)c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F,CCN(CC)Cc1c(O)c(F)c(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F	CCN(CC)Cc1c(O)c(F)c(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F,CCN(CC)Cc1c(O)c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F,CCN(CC)Cc1c([O-])c(F)c(F)c([NH2+]c2cc[nH+]c3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c(O)c(F)c(F)c(Nc2ccnc3cc(Cl)ccc23)c1F,CC[NH+](CC)Cc1c([O-])c(F)c(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F	mol20939	CCN(CC)Cc1c(O)c(F)c(F)c(Nc2ccnc3cc(Cl)ccc23)c1F
4.39	Baltruschat ChEMBL	2	1	CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1F,CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1F,CCN(CC)Cc1cc([NH2+]c2cc[nH+]c3cc(Cl)ccc23)ccc1F	CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1F,CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F,CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1F	mol20940	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
8.1	Baltruschat ChEMBL	0	-1	COCC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	COCC(=O)OCCCS(=O)(=O)c1ccc(S([NH-])(=O)=O)s1	mol20951	COCC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
10.45	Baltruschat ChEMBL	-1	-2	NS(=O)(=O)c1ccc(SCCO)c(C(=O)[O-])c1,[NH-]S(=O)(=O)c1ccc(SCCO)c(C(=O)O)c1	[NH-]S(=O)(=O)c1ccc(SCCO)c(C(=O)[O-])c1	mol20953	NS(=O)(=O)c1ccc(SCCO)c(C(=O)O)c1
9.28	Baltruschat ChEMBL	-1	-2	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)O)c1,NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)[O-])c1	mol20960	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c(C(=O)O)c1
9.94	Baltruschat ChEMBL	-1	-2	NS(=O)(=O)c1ccc(SCCCO)c(C(=O)[O-])c1,[NH-]S(=O)(=O)c1ccc(SCCCO)c(C(=O)O)c1	[NH-]S(=O)(=O)c1ccc(SCCCO)c(C(=O)[O-])c1	mol20966	NS(=O)(=O)c1ccc(SCCCO)c(C(=O)O)c1
10.48	Baltruschat ChEMBL	0	-1	CC(=O)OCCCCc1ccc(S(N)(=O)=O)cc1	CC(=O)OCCCCc1ccc(S([NH-])(=O)=O)cc1	mol20968	CC(=O)OCCCCc1ccc(S(N)(=O)=O)cc1
9.46	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(SCCO)s1	[NH-]S(=O)(=O)c1ccc(SCCO)s1	mol20969	NS(=O)(=O)c1ccc(SCCO)s1
8.32	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)s1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCCO)s1	mol20972	NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)s1
8.05	Baltruschat ChEMBL	0	-1	CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	CC(=O)OCCCS(=O)(=O)c1ccc(S([NH-])(=O)=O)s1	mol20975	CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
9.3	Baltruschat ChEMBL	1	0	CC(C)CNCCCS(=O)(=O)c1ccc(S([NH3+])(=O)=O)s1,CC(C)C[NH2+]CCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	CC(C)CNCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1	mol20976	CC(C)CNCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
9.32	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(SCCCO)s1	[NH-]S(=O)(=O)c1ccc(SCCCO)s1	mol20979	NS(=O)(=O)c1ccc(SCCCO)s1
9.35	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)C[C@H](O)CO)cc1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)C[C@H](O)CO)cc1	mol20980	NS(=O)(=O)c1ccc(S(=O)(=O)CC(O)CO)cc1
9.5	Baltruschat ChEMBL	0	-1	Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCO)c(N)c1	mol20982	Nc1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO
8.65	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)s1	[NH-]S(=O)(=O)c1ccc(S(=O)(=O)CCO)s1	mol20985	NS(=O)(=O)c1ccc(S(=O)(=O)CCO)s1
4.74	Baltruschat ChEMBL	0	-1	C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O	C=CC[C@]1([C@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O	mol20988	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
8.3	AttenGpKa training set	0	-1	C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O	C=CC[C@]1([C@H](C)C#CCC)C(=O)[N-]C(=O)N(C)C1=O	mol20988	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
7.2	Baltruschat ChEMBL	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
6.69999980926514	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
7.28000020980835	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
6.885	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
2.11	AttenGpKa training set	2	1	COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)n[nH+]1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)[nH+][nH+]1,COc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nn1,COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)n[nH+]1	COc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)nn1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)[nH+]n1,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)n[nH+]1,COc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)nn1	mol20989	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
4.87	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccc(C(F)(F)F)cc1	N#C/C(=N\[O-])C(=O)Nc1ccc(C(F)(F)F)cc1	mol20990	N#C/C(=N\O)C(=O)Nc1ccc(C(F)(F)F)cc1
4.88	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1cccc(C(F)(F)F)c1	N#C/C(=N\[O-])C(=O)Nc1cccc(C(F)(F)F)c1	mol20991	N#C/C(=N\O)C(=O)Nc1cccc(C(F)(F)F)c1
4.73	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	N#C/C(=N\[O-])C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol20992	N#C/C(=N\O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
5.01	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccc(F)cc1	N#C/C(=N\[O-])C(=O)Nc1ccc(F)cc1	mol20993	N#C/C(=N\O)C(=O)Nc1ccc(F)cc1
4.92	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1cccc(F)c1	N#C/C(=N\[O-])C(=O)Nc1cccc(F)c1	mol20994	N#C/C(=N\O)C(=O)Nc1cccc(F)c1
4.87	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccccc1F	N#C/C(=N\[O-])C(=O)Nc1ccccc1F	mol20995	N#C/C(=N\O)C(=O)Nc1ccccc1F
4.81	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1cc(F)cc(F)c1	N#C/C(=N\[O-])C(=O)Nc1cc(F)cc(F)c1	mol20996	N#C/C(=N\O)C(=O)Nc1cc(F)cc(F)c1
4.61	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccc([N+](=O)[O-])cc1	N#C/C(=N\[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol20997	N#C/C(=N\O)C(=O)Nc1ccc([N+](=O)[O-])cc1
5.12	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccccc1	N#C/C(=N\[O-])C(=O)Nc1ccccc1	mol20998	N#C/C(=N\O)C(=O)Nc1ccccc1
5.07	Baltruschat ChEMBL	0	-1	Cc1ccc(NC(=O)/C(C#N)=N/O)cc1	Cc1ccc(NC(=O)/C(C#N)=N/[O-])cc1	mol20999	Cc1ccc(NC(=O)/C(C#N)=N/O)cc1
5.08	Baltruschat ChEMBL	0	-1	COc1ccc(NC(=O)/C(C#N)=N/O)cc1	COc1ccc(NC(=O)/C(C#N)=N/[O-])cc1	mol21000	COc1ccc(NC(=O)/C(C#N)=N/O)cc1
5.03	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)C(=O)Nc1ccc(-c2ccccc2)cc1	N#C/C(=N\[O-])C(=O)Nc1ccc(-c2ccccc2)cc1	mol21001	N#C/C(=N\O)C(=O)Nc1ccc(-c2ccccc2)cc1
5.03	Baltruschat ChEMBL	1	0	COC(=O)N(C)CC(=O)Oc1ccc([NH+](C)C)cc1	COC(=O)N(C)CC(=O)Oc1ccc(N(C)C)cc1	mol21002	COC(=O)N(C)CC(=O)Oc1ccc(N(C)C)cc1
7.5	Baltruschat ChEMBL	0	-1	COC(=O)N(C)CSc1[nH]cnc2ncnc1-2	COC(=O)N(C)CSc1[n-]cnc2ncnc1-2	mol21004	COC(=O)N(C)CSc1[nH]cnc2ncnc1-2
9.5	Baltruschat ChEMBL	0	-1	COC(=O)N(C)COc1ccc(NC(C)=O)cc1	COC(=O)N(C)COc1ccc([N-]C(C)=O)cc1	mol21011	COC(=O)N(C)COc1ccc(NC(C)=O)cc1
8.24	Baltruschat ChEMBL	0	-1	O=C(Nc1ccc(Cl)cc1O)Nc1ccccc1Br	O=C(Nc1ccc(Cl)cc1[O-])Nc1ccccc1Br	mol21012	O=C(Nc1ccc(Cl)cc1O)Nc1ccccc1Br
7.24	Baltruschat ChEMBL	0	-1	O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1O	O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1[O-]	mol21013	O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1O
7.11	Baltruschat ChEMBL	0	-1	NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O	NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]	mol21014	NC(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
6.85	Baltruschat ChEMBL	1	0	[NH3+]Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O	[NH3+]Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-],NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O	mol21015	NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
6.12	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O,[NH3+]S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]	NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-],[NH-]S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O	mol21016	NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
6.19	Baltruschat ChEMBL	0	-1	CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O,C[NH+](C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]	CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-]	mol21017	CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
9.63	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(F)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(F)ccc2N1	mol21018	CC(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1
9.41	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2cc(Br)ccc2N1,CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2[N-]1	mol21019	CC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1
9.28	Baltruschat ChEMBL	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(I)ccc2N1	mol21020	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1
8.5600004196167	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(I)ccc2N1	mol21020	CC(C)NC1=NS(=O)(=O)c2cc(I)ccc2N1
6.8	Baltruschat ChEMBL	1	0	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[NH2+]CCN(C)C)cc3)[nH]c2n(CC)c1=O,CCn1c(=O)c2[nH+]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O,CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CC)c1=O	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O	mol21033	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O
8.0	Baltruschat ChEMBL	1	0	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[NH2+]CCN(C)C)cc3)[nH]c2n(CC)c1=O,CCn1c(=O)c2[nH+]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O,CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CC)c1=O	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O	mol21033	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O
9.1	Baltruschat ChEMBL	0	-1	CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O	CCCn1c(=O)c2nc(-c3ccccc3N)[n-]c2n(CCC)c1=O	mol21034	CCCn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(CCC)c1=O
8.4	Baltruschat ChEMBL	0	-1	CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O	CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[n-]c2n(CCC)c1=O	mol21035	CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
9.1	Baltruschat ChEMBL	0	-1	CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O	CCn1c(=O)c2nc(-c3ccccc3)[n-]c2n(CC)c1=O	mol21036	CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
6.0	Baltruschat ChEMBL	1	0	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CCC)c1=O,CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[NH2+]CCN(C)C)cc3)[nH]c2n(CCC)c1=O,CCCn1c(=O)c2[nH+]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O	mol21037	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
8.0	Baltruschat ChEMBL	1	0	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CCC)c1=O,CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[NH2+]CCN(C)C)cc3)[nH]c2n(CCC)c1=O,CCCn1c(=O)c2[nH+]c(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O	mol21037	CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
5.1	Baltruschat ChEMBL	-1	-2	CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c(Br)c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2[nH+]c(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c(Br)c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol21038	CN(Cc1cnc2nc(N)c(Br)c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
4.3	Baltruschat ChEMBL	-1	-2	CN(Cc1cnc2nc([NH3+])c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c([N+](=O)[O-])c([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1,CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1,CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	mol21039	CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
9.0	Baltruschat ChEMBL	1	0	[NH3+]CCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,NCCCCCC[NH2+]S(=O)(=O)c1cccc2c(Cl)cccc12	NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	mol21040	NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
2.37	Baltruschat ChEMBL	3	2	COc1cccc(C[NH+](CC[NH+](CC[NH+](C)C)Cc2ccccc2)Cc2ccccc2)c1	COc1cccc(C[NH+](CCN(CC[NH+](C)C)Cc2ccccc2)Cc2ccccc2)c1,COc1cccc(C[NH+](CC[NH+](CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1,COc1cccc(CN(CC[NH+](CC[NH+](C)C)Cc2ccccc2)Cc2ccccc2)c1	mol21041	COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
8.9	Baltruschat ChEMBL	1	0	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3ccc[nH+]c3[C@@H](O)C2)C[C@H]1CO,Cc1ccccc1[C@@H]1CC[NH+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO	mol21042	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1CO
7.8	Baltruschat ChEMBL	1	0	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3ccc[nH+]c3[C@@H](O)C2)C[C@H]1O,Cc1ccccc1[C@@H]1CC[NH+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O	mol21043	Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
7.4	Baltruschat ChEMBL	1	0	O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2ccc[nH+]c21,O[C@H]1C[C@H](C[NH+]2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21	O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21	mol21044	O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
5.52	Baltruschat ChEMBL	0	-1	COc1ccc(F)cc1S(=O)(=O)NC(=O)NC(C)C	COc1ccc(F)cc1S(=O)(=O)[N-]C(=O)NC(C)C	mol21045	COc1ccc(F)cc1S(=O)(=O)NC(=O)NC(C)C
5.74	Baltruschat ChEMBL	0	-1	COc1ccc(Cl)cc1S(=O)(=O)NC(=S)NC(C)C	COc1ccc(Cl)cc1S(=O)(=O)[N-]C(=S)NC(C)C	mol21046	COc1ccc(Cl)cc1S(=O)(=O)NC(=S)NC(C)C
4.5	Baltruschat ChEMBL	0	-1	COc1ccc(Cl)cc1S(=O)(=O)NC(=O)Nc1ccccc1	COc1ccc(Cl)cc1S(=O)(=O)[N-]C(=O)Nc1ccccc1	mol21047	COc1ccc(Cl)cc1S(=O)(=O)NC(=O)Nc1ccccc1
5.46	Baltruschat ChEMBL	0	-1	CCCCCNC(=O)NS(=O)(=O)c1cc(Cl)ccc1OC	CCCCCNC(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1OC	mol21048	CCCCCNC(=O)NS(=O)(=O)c1cc(Cl)ccc1OC
5.65	Baltruschat ChEMBL	0	-1	COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC(C)C	COc1ccc(Cl)cc1S(=O)(=O)[N-]C(=O)NC(C)C	mol21049	COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC(C)C
4.9	Baltruschat ChEMBL	0	-1	O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1nn[n-]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol21050	O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
6.8	Baltruschat ChEMBL	1	0	O=C(Nc1cnc2ccccn12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1c[nH+]c2ccccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1cnc2ccccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol21051	O=C(Nc1cnc2ccccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
6.8	Baltruschat ChEMBL	1	0	O=C(Nc1cccc2[nH+]ccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,O=C(Nc1cccc2nccn12)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	O=C(Nc1cccc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	mol21052	O=C(Nc1cccc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
2.9	Baltruschat ChEMBL	1	0	COc1cc[nH+]c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12	COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12	mol21053	COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
6.8	Baltruschat ChEMBL	1	0	C/[NH+]=C(\S)NCCSCc1[nH]cnc1C,C/N=C(\S)NCCSCc1[nH]c[nH+]c1C	C/N=C(\S)NCCSCc1[nH]cnc1C,C/N=C(\[S-])NCCSCc1[nH]c[nH+]c1C	mol21065	C/N=C(\S)NCCSCc1[nH]cnc1C
5.4	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)n3nc(C)cc32)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)n3[nH+]c(C)cc32)cc1,COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)n3nc(C)cc32)cc1	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1	mol21067	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1
10.5	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(C)CSCC(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@@]3(C)CSCC(N)=N3)c2)c1	mol21068	COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1
6.5	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@]3(C)[NH+]=C(N)CN3C(C)=O)c2)c1	COc1cccc(-c2cccc([C@]3(C)N=C(N)CN3C(C)=O)c2)c1	mol21069	COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1
9.8	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(C)COCC(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@@]3(C)COCC(N)=N3)c2)c1	mol21070	COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1
9.3	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@]3(C)[NH+]=C(N)CCS3)c2)c1	COc1cccc(-c2cccc([C@]3(C)N=C(N)CCS3)c2)c1	mol21071	COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1
9.3	Baltruschat ChEMBL	1	0	C[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)CCO1	C[C@]1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1	mol21072	CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1
9.3	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@]3(C)[NH+]=C(N)CCO3)c2)c1	COc1cccc(-c2cccc([C@]3(C)N=C(N)CCO3)c2)c1	mol21073	COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1
9.1	Baltruschat ChEMBL	1	0	C[C@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)CCS1,C[C@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)CCS1	C[C@]1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1	mol21074	CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1
10.0	Baltruschat ChEMBL	1	0	COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)CCC(N)=[NH+]2)cc1,COc1ccc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)CCC(N)=N2)cc1	COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1	mol21075	COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1
8.4	Baltruschat ChEMBL	1	0	CC[C@@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)c2ccccc2O1,CC[C@@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)c2ccccc2O1	CC[C@@]1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1	mol21076	CCC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
8.3	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)c2ccccc2S1,C[C@@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)c2ccccc2S1	C[C@@]1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2S1	mol21077	CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2S1
8.2	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)c2ccccc2O1,C[C@@]1(c2cccc(-c3cccnc3)c2)[NH+]=C(N)c2ccccc2O1	C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1	mol21078	CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1
8.1	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)c2ccccc2O1,C[C@@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)c2ccccc2O1	C[C@@]1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1	mol21079	CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2ccccc2O1
7.0	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@]3(C)CCSC(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc([C@]3(C)CCSC(N)=N3)c2)c1	mol21080	COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1
7.0	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)c2c(F)cccc2O1,C[C@@]1(c2cccc(-c3cccnc3)c2)[NH+]=C(N)c2c(F)cccc2O1	C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(N)c2c(F)cccc2O1	mol21081	CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2c(F)cccc2O1
9.2	Baltruschat ChEMBL	1	0	C[C@]1(c2cccc(-c3cncc(F)c3)c2)[NH+]=C(N)[C@H]2CCCCN21,C[C@]1(c2cccc(-c3c[nH+]cc(F)c3)c2)N=C(N)[C@H]2CCCCN21,C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCC[NH+]21	C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21	mol21082	C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21
6.9	Baltruschat ChEMBL	1	0	C[C@@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)c2c(F)cccc2O1,C[C@@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)c2c(F)cccc2O1	C[C@@]1(c2cccc(-c3cncnc3)c2)N=C(N)c2c(F)cccc2O1	mol21083	CC1(c2cccc(-c3cncnc3)c2)N=C(N)c2c(F)cccc2O1
5.4	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)CS3)c2)c1,COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)CS3)c2)c1	COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)CS3)c2)c1	mol21084	COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1
6.9	Baltruschat ChEMBL	1	0	COc1cccc(-c2cccc([C@@]3(C)[NH+]=C(N)CS3)c2)c1	COc1cccc(-c2cccc([C@@]3(C)N=C(N)CS3)c2)c1	mol21085	COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1
6.2	Baltruschat ChEMBL	1	0	COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)CS2)cc1,COc1ccc([C@]2(c3cccc(-c4ccc[nH+]c4)c3)N=C(N)CS2)cc1	COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1	mol21086	COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1
8.0	Baltruschat ChEMBL	1	0	COc1ccc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3nc(C)sc32)cc1,COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1,COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3[nH+]c(C)sc32)cc1	COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1	mol21087	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1
3.81	Baltruschat ChEMBL	1	0	CCc1c(O)c(=[OH+])ccn1CC	CCc1c(O)c(=O)ccn1CC	mol21088	CCc1c(O)c(=O)ccn1CC
9.93	Baltruschat ChEMBL	0	-1	CCc1c(O)c(=O)ccn1CC	CCc1c([O-])c(=O)ccn1CC	mol21088	CCc1c(O)c(=O)ccn1CC
6.0	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1,Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol21089	Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
7.8	Baltruschat ChEMBL	1	0	Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1,Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1	mol21090	Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
9.5	Baltruschat ChEMBL	1	0	[NH3+]c1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1,Nc1nc[nH+]c2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1,Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1	Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1	mol21091	Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
5.7	Baltruschat ChEMBL	2	1	Nc1nc[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,[NH3+]c1nc[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1,[NH3+]c1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,Nc1[nH+]c[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1,Nc1[nH+]cnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,[NH3+]c1[nH+]cnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1	Nc1[nH+]cnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1,Nc1nc[nH+]c2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1,Nc1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](C[NH+]2CC[S+]([O-])CC2)C1,[NH3+]c1ncnc2c1c(-c1cccc(OC[C@]34CC[C@H](CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1	mol21092	Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CC[S+]([O-])CC2)C1
5.9	Baltruschat ChEMBL	1	0	CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c([NH3+])ncnc43)C2)CC1,CC(=O)N1CC[NH+]([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)ncnc43)C2)CC1,CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)nc[nH+]c43)C2)CC1,CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)[nH+]cnc43)C2)CC1	CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@]56CC[C@H](CC5)O6)c4)c4c(N)ncnc43)C2)CC1	mol21093	CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OCC56CCC(CC5)O6)c4)c4c(N)ncnc43)C2)CC1
3.86	Baltruschat ChEMBL	1	0	CCc1[nH+]c2c(-c3ccc(Cl)cc3Cl)ccnc2n1[C@@H](CC)C1CC1,CCc1nc2c(-c3ccc(Cl)cc3Cl)cc[nH+]c2n1[C@@H](CC)C1CC1	CCc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n1[C@@H](CC)C1CC1	mol21094	CCc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n1C(CC)C1CC1
5.09	Baltruschat ChEMBL	1	0	CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)[nH+]ccc21,CCC[C@@H](C)n1c(CC)[nH+]c2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21	CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21	mol21095	CCCC(C)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)nccc21
5.36	Baltruschat ChEMBL	2	1	C1=C[NH2+]C(c2ccncc2)[NH2+]1,C1=C[NH2+]C(c2cc[nH+]cc2)N1	C1=C[NH2+]C(c2ccncc2)N1,C1=CNC(c2cc[nH+]cc2)N1	mol21096	C1=CNC(c2ccncc2)N1
7.73	Baltruschat ChEMBL	1	0	CCC1NC=C[NH2+]1	CCC1NC=CN1	mol21097	CCC1NC=CN1
8.54	Baltruschat ChEMBL	1	0	C[NH+]1C=CN[C@H]1N,CN1C=CN[C@H]1[NH3+],CN1C=C[NH2+][C@H]1N	CN1C=CN[C@H]1N	mol21099	CN1C=CNC1N
8.46	Baltruschat ChEMBL	1	0	NC1NC=C[NH2+]1,[NH3+]C1NC=CN1	NC1NC=CN1	mol21100	NC1NC=CN1
7.12	Baltruschat ChEMBL	1	0	CN1C=C[NH2+]C1,C[NH+]1C=CNC1	CN1C=CNC1	mol21101	CN1C=CNC1
7.86	Baltruschat ChEMBL	1	0	CC1NC=C[NH2+]1	CC1NC=CN1	mol21102	CC1NC=CN1
3.79	Baltruschat ChEMBL	1	0	BrC1NC=C[NH2+]1	BrC1NC=CN1	mol21105	BrC1NC=CN1
6.99	Baltruschat ChEMBL	1	0	C1=C[NH2+]CN1	C1=CNCN1	mol21107	C1=CNCN1
6.48	Baltruschat ChEMBL	1	0	C1=C[NH2+]C(c2ccccc2)N1	C1=CNC(c2ccccc2)N1	mol21109	C1=CNC(c2ccccc2)N1
5.95	Baltruschat ChEMBL	1	0	CSC1NC=C[NH2+]1	CSC1NC=CN1	mol21111	CSC1NC=CN1
5.3	Baltruschat ChEMBL	0	-1	COC(=O)N1CCc2c(O)noc2C1	COC(=O)N1CCc2c([O-])noc2C1	mol21112	COC(=O)N1CCc2c(O)noc2C1
6.1	Baltruschat ChEMBL	1	0	Oc1[nH+]sc2c1CNCC2,Oc1nsc2c1C[NH2+]CC2	Oc1nsc2c1CNCC2,[O-]c1nsc2c1C[NH2+]CC2	mol21113	Oc1nsc2c1CNCC2
9.2	Baltruschat ChEMBL	0	-1	Oc1nsc2c1CNCC2,[O-]c1nsc2c1C[NH2+]CC2	[O-]c1nsc2c1CNCC2	mol21113	Oc1nsc2c1CNCC2
7.4	Baltruschat ChEMBL	0	-1	COC(=O)N1CCc2snc(O)c2C1	COC(=O)N1CCc2snc([O-])c2C1	mol21114	COC(=O)N1CCc2snc(O)c2C1
6.1	Baltruschat ChEMBL	1	0	Oc1nsc2c1CC[NH2+]C2,Oc1[nH+]sc2c1CCNC2	Oc1nsc2c1CCNC2,[O-]c1nsc2c1CC[NH2+]C2	mol21115	Oc1nsc2c1CCNC2
8.5	Baltruschat ChEMBL	0	-1	Oc1nsc2c1CCNC2,[O-]c1nsc2c1CC[NH2+]C2	[O-]c1nsc2c1CCNC2	mol21115	Oc1nsc2c1CCNC2
7.1	Baltruschat ChEMBL	1	0	COc1noc2c1CC[NH2+]C2,COc1[nH+]oc2c1CCNC2	COc1noc2c1CCNC2	mol21116	COc1noc2c1CCNC2
2.6	Baltruschat ChEMBL	2	1	Oc1[nH+]sc2c1CC[NH2+]CC2	Oc1[nH+]sc2c1CCNCC2,Oc1nsc2c1CC[NH2+]CC2	mol21117	Oc1nsc2c1CCNCC2
7.3	Baltruschat ChEMBL	1	0	Oc1[nH+]sc2c1CCNCC2,Oc1nsc2c1CC[NH2+]CC2	Oc1nsc2c1CCNCC2,[O-]c1nsc2c1CC[NH2+]CC2	mol21117	Oc1nsc2c1CCNCC2
9.9	Baltruschat ChEMBL	0	-1	Oc1nsc2c1CCNCC2,[O-]c1nsc2c1CC[NH2+]CC2	[O-]c1nsc2c1CCNCC2	mol21117	Oc1nsc2c1CCNCC2
7.3	Baltruschat ChEMBL	0	-1	COC(=O)N1CCc2c(O)nsc2C1	COC(=O)N1CCc2c([O-])nsc2C1	mol21118	COC(=O)N1CCc2c(O)nsc2C1
7.6	Baltruschat ChEMBL	0	-1	COC(=O)N1CCc2snc(O)c2CC1	COC(=O)N1CCc2snc([O-])c2CC1	mol21119	COC(=O)N1CCc2snc(O)c2CC1
5.6	Baltruschat ChEMBL	0	-1	O=C(O)N1CCc2onc(O)c2CC1,O=C([O-])N1CCc2o[nH+]c(O)c2CC1	O=C(O)N1CCc2onc([O-])c2CC1,O=C([O-])N1CCc2onc(O)c2CC1	mol21120	O=C(O)N1CCc2onc(O)c2CC1
3.4	Baltruschat ChEMBL	0	-1	Cc1[nH]c(C(=O)NC2CCN(c3[nH+]cc(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[nH]c(C(=O)NC2CC[NH+](c3ncc(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl	Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)[O-])s3)CC2)c(Cl)c1Cl,Cc1[n-]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl	mol21121	Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl
4.4	Baltruschat ChEMBL	0	-1	COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,COCCNC(=O)c1nc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-],COCCNC(=O)c1[nH+]c(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]	COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[n-]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]	mol21122	COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
4.2	Baltruschat ChEMBL	0	-1	COC[C@H](C)NC(=O)c1nc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-],COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,COC[C@H](C)NC(=O)c1[nH+]c(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]	COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-],COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[n-]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O	mol21123	COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
4.5	Baltruschat ChEMBL	0	-1	COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,COCC(COC)NC(=O)c1nc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-],COCC(COC)NC(=O)c1[nH+]c(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]	COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[n-]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]	mol21124	COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
5.4	Baltruschat ChEMBL	0	-1	CO[C@H]1CN(c2nc(-c3c[nH+]ccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2[nH+]c(-c3cnccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3cncc[nH+]3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2nc(-c3cnccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[n-]c(C)c(Cl)c1Cl	mol21125	CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
4.5	Baltruschat ChEMBL	0	-1	CO[C@H]1C[NH+](c2nc(-c3ncnn3C)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3[nH+]cnn3C)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3nc[nH+]n3C)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2[nH+]c(-c3ncnn3C)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[n-]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	mol21126	CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
5.2	Baltruschat ChEMBL	0	-1	CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1C[NH+](c2nc(-c3ncccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2[nH+]c(-c3ncccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3nccc[nH+]3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[n-]c(C)c(Cl)c1Cl,CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl	mol21127	CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
10.6	Baltruschat ChEMBL	0	-1	CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21	CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(C)(C)[C@H]1CCC(=O)C[C@@H]21	mol21128	CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
11.16	Baltruschat ChEMBL	0	-1	CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1	CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c([O-])c1	mol21129	CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
4.14	Baltruschat ChEMBL	1	0	Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](C[NH+]1CCOCC1)CO3	Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3	mol21130	Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
5.83	Baltruschat ChEMBL	1	0	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cc[nH+]cc21	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21	mol21131	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
5.8	Baltruschat ChEMBL	1	0	COCCn1cc(C(=O)c2cccc3ccccc23)c2cc[nH+]cc21	COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21	mol21132	COCCn1cc(C(=O)c2cccc3ccccc23)c2ccncc21
6.49	Baltruschat ChEMBL	1	0	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2c[nH+]ccc21	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cnccc21	mol21133	CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cnccc21
8.5	Baltruschat ChEMBL	1	0	[NH3+][C@H]1C[C@@H]1c1ccccc1	N[C@H]1C[C@@H]1c1ccccc1	mol21134	N[C@H]1C[C@@H]1c1ccccc1
4.3	Baltruschat ChEMBL	1	0	COc1cc2c(cc1OC)-c1c(-c3c[nH+]cs3)ncn1CC2,COc1cc2c(cc1OC)-c1c(-c3cncs3)[nH+]cn1CC2	COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2	mol21150	COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
5.0	Baltruschat ChEMBL	1	0	COc1cc2c(cc1OC)-c1c(-c3c[nH+]cs3)nc(C)n1CC2,COc1cc2c(cc1OC)-c1c(-c3cncs3)[nH+]c(C)n1CC2	COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2	mol21151	COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
3.5	Baltruschat ChEMBL	2	1	COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)[nH+]cn1CC2	COc1cc2c(cc1OC)-c1c(-c3cccnc3)[nH+]cn1CC2,COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)ncn1CC2	mol21152	COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
4.0	Baltruschat ChEMBL	2	1	COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)[nH+]c(C)n1CC2	COc1cc2c(cc1OC)-c1c(-c3cccnc3)[nH+]c(C)n1CC2,COc1cc2c(cc1OC)-c1c(-c3ccc[nH+]c3)nc(C)n1CC2	mol21153	COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
4.0	Baltruschat ChEMBL	1	0	COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)[nH+]cn1CC2,COc1cc2c(cc1OC)-c1c(-c3c[nH+]c(C(=O)N(C)C(C)(C)C)s3)ncn1CC2	COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2	mol21154	COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
10.4	Baltruschat ChEMBL	0	-1	CC(C)C[NH+](C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	CC(C)CN(C)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21155	CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O
10.38	Baltruschat ChEMBL	0	-1	CN(C)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,C[NH+](C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CN(C)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O	mol21157	CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O
8.84	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1	mol21158	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1
5.28	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH+]3CCOCC3)cc2)cs1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1	mol21158	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CN3CCOCC3)cc2)cs1
10.45	Baltruschat ChEMBL	0	-1	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21159	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
8.85	Baltruschat ChEMBL	0	-1	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21159	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
5.43	Baltruschat ChEMBL	1	0	CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1O	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CC(C)C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21159	CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
9.45	Baltruschat ChEMBL	0	-1	CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1	CC(C)CCNCc1cccc(C(=O)c2csc(S([NH-])(=O)=O)c2)c1	mol21160	CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1
8.28	Baltruschat ChEMBL	1	0	CC(C)CC[NH2+]Cc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1,CC(C)CCNCc1cccc(C(=O)c2csc(S([NH3+])(=O)=O)c2)c1	CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1	mol21160	CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1
9.25	Baltruschat ChEMBL	0	-1	CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1	CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S([NH-])(=O)=O)c3)cc2)CC1	mol21161	CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1
7.4	Baltruschat ChEMBL	1	0	C[NH+]1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1,CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S([NH3+])(=O)=O)c3)cc2)CC1,CN1CC[NH+](Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1	CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1	mol21161	CN1CCN(Cc2ccc(S(=O)(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1
8.8	Baltruschat ChEMBL	0	-1	CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1	CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)CC1	mol21162	CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1
6.4	Baltruschat ChEMBL	1	0	CN1CC[NH+](Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1,C[NH+]1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1,CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)CC1	CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1	mol21162	CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1
8.12	Baltruschat ChEMBL	0	-1	CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O,C[NH+](C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-],CN(C)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1[O-]	CN(C)Cc1cc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)ccc1O,CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]	mol21163	CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O
10.47	Baltruschat ChEMBL	0	-1	CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21164	CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
8.75	Baltruschat ChEMBL	0	-1	CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21164	CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
5.63	Baltruschat ChEMBL	1	0	CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O	CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	mol21164	CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
9.55	Baltruschat ChEMBL	0	-1	CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	CC(C)CNCc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21166	CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
8.3	Baltruschat ChEMBL	1	0	CC(C)C[NH2+]Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1,CC(C)CNCc1ccc(C(=O)c2csc(S([NH3+])(=O)=O)c2)cc1	CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21166	CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
9.57	Baltruschat ChEMBL	0	-1	CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	CNCc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21167	CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
8.39	Baltruschat ChEMBL	1	0	CNCc1ccc(C(=O)c2csc(S([NH3+])(=O)=O)c2)cc1,C[NH2+]Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21167	CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
9.32	Baltruschat ChEMBL	0	-1	CCCCNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	CCCCNCc1ccc(C(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21168	CCCCNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
8.12	Baltruschat ChEMBL	1	0	CCCC[NH2+]Cc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1,CCCCNCc1ccc(C(=O)c2csc(S([NH3+])(=O)=O)c2)cc1	CCCCNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21168	CCCCNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1
9.35	Baltruschat ChEMBL	-1	-2	NS(=O)(=O)c1cc(S(=O)(=O)c2cccc([O-])c2)cs1,[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2cccc([O-])c2)cs1	mol21169	NS(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1
7.93	Baltruschat ChEMBL	0	-1	[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2cccc([O-])c2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1	NS(=O)(=O)c1cc(S(=O)(=O)c2cccc([O-])c2)cs1,[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1	mol21169	NS(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1
9.32	Baltruschat ChEMBL	0	-1	CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1	CN1CCN(Cc2ccc(C(=O)c3csc(S([NH-])(=O)=O)c3)cc2)CC1	mol21170	CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1
5.89	Baltruschat ChEMBL	1	0	CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1O,CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]	mol21171	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
10.32	Baltruschat ChEMBL	0	-1	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1O	mol21171	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
8.83	Baltruschat ChEMBL	0	-1	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-],CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1O	mol21171	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
9.5	Baltruschat ChEMBL	0	-1	CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1	CC(C)CNCc1cccc(C(=O)c2csc(S([NH-])(=O)=O)c2)c1	mol21172	CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1
8.35	Baltruschat ChEMBL	1	0	CC(C)CNCc1cccc(C(=O)c2csc(S([NH3+])(=O)=O)c2)c1,CC(C)C[NH2+]Cc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1	CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1	mol21172	CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1
8.7	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1	mol21174	NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1
6.1	Baltruschat ChEMBL	1	0	NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2cccc[nH+]2)cs1,[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2C[NH2+]Cc2ccccn2)cs1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1	mol21174	NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1
8.5	Baltruschat ChEMBL	-1	-2	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1	mol21175	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
9.35	Baltruschat ChEMBL	-1	-2	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)co1	mol21175	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
9.2	Baltruschat ChEMBL	-1	-2	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1	mol21176	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1
7.46	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1,[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1	mol21176	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1
9.35	Baltruschat ChEMBL	0	-1	CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	CCCCNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21177	CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
8.12	Baltruschat ChEMBL	1	0	CCCC[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1,CCCCNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1	CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21177	CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
10.62	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)ccc1O	mol21178	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O
8.72	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)ccc1O	mol21178	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O
5.78	Baltruschat ChEMBL	1	0	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1[O-],CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S([NH3+])(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]	mol21178	CCN(CC)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O
9.03	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)c2cccc(CN3CCOCC3)c2)cs1	[NH-]S(=O)(=O)c1cc(C(=O)c2cccc(CN3CCOCC3)c2)cs1	mol21179	NS(=O)(=O)c1cc(C(=O)c2cccc(CN3CCOCC3)c2)cs1
9.22	Baltruschat ChEMBL	0	-1	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21180	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
7.87	Baltruschat ChEMBL	1	0	CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1,CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21180	CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
9.3	Baltruschat ChEMBL	0	-1	CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1	mol21181	CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
8.08	Baltruschat ChEMBL	1	0	CC(C)(C)[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1,CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1	CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1	mol21181	CC(C)(C)NCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1
9.28	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1	[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1	mol21182	NS(=O)(=O)c1cc(C(=O)c2ccc(CN3CCOCC3)cc2)cs1
9.1	Baltruschat ChEMBL	0	-1	CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	CC(C)CNCc1cccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)c1	mol21183	CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
7.83	Baltruschat ChEMBL	1	0	CC(C)C[NH2+]Cc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1,CC(C)CNCc1cccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)c1	CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	mol21183	CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
9.35	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1	[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1	mol21184	NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1
7.64	Baltruschat ChEMBL	1	0	NS(=O)(=O)c1cc(C(=O)c2ccc(C[NH2+]Cc3ccccc3)cc2)cs1,[NH3+]S(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1	NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1	mol21184	NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1
10.55	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O	mol21185	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O
9.22	Baltruschat ChEMBL	0	-1	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O	mol21185	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O
6.1	Baltruschat ChEMBL	1	0	CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1O	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-],CCN(CC)Cc1cc(C(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-]	mol21185	CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O
10.32	Baltruschat ChEMBL	0	-1	CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21186	CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
8.95	Baltruschat ChEMBL	0	-1	CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O,CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)ccc1[O-],C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O,CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]	mol21186	CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O
8.98	Baltruschat ChEMBL	0	-1	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S([NH-])(=O)=O)c1	mol21190	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1
7.45	Baltruschat ChEMBL	1	0	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S([NH3+])(=O)=O)c1,CC(C)C[NH2+]Cc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1	mol21190	CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1
6.02	Baltruschat ChEMBL	1	0	CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1O,CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-]	CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-],CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-]	mol21191	CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
8.98	Baltruschat ChEMBL	0	-1	CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-],CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O,CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)cc1[O-]	CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1O,CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]	mol21191	CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O
9.05	Baltruschat ChEMBL	0	-1	CC[C@@H](C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	CC[C@@H](C)NCc1cccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)c1	mol21194	CCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
7.45	Baltruschat ChEMBL	1	0	CC[C@@H](C)[NH2+]Cc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1,CC[C@@H](C)NCc1cccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)c1	CC[C@@H](C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	mol21194	CCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
8.92	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1	[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1	mol21195	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
6.25	Baltruschat ChEMBL	1	0	[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3ccccn3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3cccc[nH+]3)cc2)cs1	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1	mol21195	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
3.55	Baltruschat ChEMBL	2	1	[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3ccccn3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3cccc[nH+]3)cc2)cs1,[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3cccc[nH+]3)cc2)cs1	[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3ccccn3)cc2)cs1,NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3cccc[nH+]3)cc2)cs1	mol21195	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
9.2	Baltruschat ChEMBL	0	-1	CC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	CC(C)NCc1cccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)c1	mol21196	CC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
6.95	Baltruschat ChEMBL	1	0	CC(C)[NH2+]Cc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1,CC(C)NCc1cccc(S(=O)(=O)c2csc(S([NH3+])(=O)=O)c2)c1	CC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1	mol21196	CC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1
7.7	Baltruschat ChEMBL	-1	-2	O=C(O)c1nc(-c2cccs2)nc(O)c1[O-],O=C([O-])c1nc(-c2cccs2)[nH+]c(O)c1[O-],O=C([O-])c1nc(-c2cccs2)nc(O)c1O,O=C(O)c1nc(-c2cccs2)nc([O-])c1O,O=C([O-])c1[nH+]c(-c2cccs2)nc(O)c1[O-],O=C([O-])c1[nH+]c(-c2cccs2)nc([O-])c1O,O=C(O)c1[nH+]c(-c2cccs2)nc([O-])c1[O-]	O=C([O-])c1nc(-c2cccs2)nc(O)c1[O-],O=C([O-])c1nc(-c2cccs2)nc([O-])c1O,O=C(O)c1nc(-c2cccs2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(-c2cccs2)nc([O-])c1[O-]	mol21197	O=C(O)c1nc(-c2cccs2)nc(O)c1O
9.1	Baltruschat ChEMBL	-1	-2	Cn1c(-c2cccs2)nc(C(=O)O)c([O-])c1=O,Cn1c(-c2cccs2)nc(C(=O)[O-])c(O)c1=O,Cn1c(-c2cccs2)[nH+]c(C(=O)[O-])c([O-])c1=O	Cn1c(-c2cccs2)nc(C(=O)[O-])c([O-])c1=O	mol21198	Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
8.6	Baltruschat ChEMBL	-1	-2	O=C([O-])c1[nH+]c(-c2ccccc2)nc([O-])c1O,O=C([O-])c1nc(-c2ccccc2)nc(O)c1O,O=C(O)c1nc(-c2ccccc2)nc(O)c1[O-],O=C(O)c1nc(-c2ccccc2)nc([O-])c1O,O=C(O)c1[nH+]c(-c2ccccc2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(-c2ccccc2)nc(O)c1[O-],O=C([O-])c1nc(-c2ccccc2)[nH+]c(O)c1[O-]	O=C([O-])c1nc(-c2ccccc2)nc([O-])c1O,O=C([O-])c1[nH+]c(-c2ccccc2)nc([O-])c1[O-],O=C([O-])c1nc(-c2ccccc2)nc(O)c1[O-],O=C(O)c1nc(-c2ccccc2)nc([O-])c1[O-]	mol21199	O=C(O)c1nc(-c2ccccc2)nc(O)c1O
9.2	Baltruschat ChEMBL	-1	-2	Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)[O-])c(O)c1=O,Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)[nH+]c(C(=O)[O-])c([O-])c1=O,Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)O)c([O-])c1=O	Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)[O-])c([O-])c1=O	mol21200	Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)O)c(O)c1=O
6.6	Baltruschat ChEMBL	-1	-2	O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(C(=O)[O-])c([O-])c(O)[nH+]1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c([O-])c(C(=O)O)n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c(O)c(C(=O)[O-])[nH+]1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)[O-])n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c(O)c(C(=O)O)n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c([O-])c(C(=O)O)[nH+]1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c([O-])c(C(=O)[O-])[nH+]1	O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c([O-])c(C(=O)[O-])n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c(O)c(C(=O)[O-])n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c([O-])c(C(=O)O)n1,O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c([O-])c(C(=O)[O-])[nH+]1	mol21201	O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
6.9	Baltruschat ChEMBL	-1	-2	O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc([O-])c1O,O=C(O)c1[nH+]c(-c2sccc2[N+](=O)[O-])nc([O-])c1[O-],O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])[nH+]c(O)c1[O-],O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O,O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1[O-],O=C([O-])c1[nH+]c(-c2sccc2[N+](=O)[O-])nc(O)c1[O-],O=C([O-])c1[nH+]c(-c2sccc2[N+](=O)[O-])nc([O-])c1O	O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc([O-])c1[O-],O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc([O-])c1O,O=C([O-])c1[nH+]c(-c2sccc2[N+](=O)[O-])nc([O-])c1[O-],O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1[O-]	mol21202	O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O
6.9	Baltruschat ChEMBL	-1	-2	O=C(O)c1nc(-c2nccs2)nc([O-])c1O,O=C([O-])c1nc(-c2nccs2)[nH+]c(O)c1[O-],O=C([O-])c1[nH+]c(-c2nccs2)nc([O-])c1O,O=C(O)c1nc(-c2[nH+]ccs2)nc([O-])c1[O-],O=C([O-])c1nc(-c2[nH+]ccs2)nc(O)c1[O-],O=C([O-])c1nc(-c2[nH+]ccs2)nc([O-])c1O,O=C([O-])c1[nH+]c(-c2[nH+]ccs2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(-c2nccs2)nc(O)c1[O-],O=C(O)c1[nH+]c(-c2nccs2)nc([O-])c1[O-],O=C(O)c1nc(-c2nccs2)nc(O)c1[O-],O=C([O-])c1nc(-c2nccs2)nc(O)c1O	O=C(O)c1nc(-c2nccs2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(-c2nccs2)nc([O-])c1[O-],O=C([O-])c1nc(-c2nccs2)nc(O)c1[O-],O=C([O-])c1nc(-c2[nH+]ccs2)nc([O-])c1[O-],O=C([O-])c1nc(-c2nccs2)nc([O-])c1O	mol21203	O=C(O)c1nc(-c2nccs2)nc(O)c1O
7.4	Baltruschat ChEMBL	-1	-2	O=C(O)c1nc(-c2ccco2)nc([O-])c1O,O=C(O)c1nc(-c2ccco2)nc(O)c1[O-],O=C([O-])c1[nH+]c(-c2ccco2)nc([O-])c1O,O=C(O)c1[nH+]c(-c2ccco2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(-c2ccco2)nc(O)c1[O-],O=C([O-])c1nc(-c2ccco2)nc(O)c1O,O=C([O-])c1nc(-c2ccco2)[nH+]c(O)c1[O-]	O=C([O-])c1nc(-c2ccco2)nc(O)c1[O-],O=C([O-])c1[nH+]c(-c2ccco2)nc([O-])c1[O-],O=C(O)c1nc(-c2ccco2)nc([O-])c1[O-],O=C([O-])c1nc(-c2ccco2)nc([O-])c1O	mol21204	O=C(O)c1nc(-c2ccco2)nc(O)c1O
8.7	Baltruschat ChEMBL	-2	-3	O=C([O-])c1nc(C2CCCCC2)nc([O-])c1O,O=C(O)c1nc(C2CCCCC2)nc([O-])c1[O-],O=C([O-])c1[nH+]c(C2CCCCC2)nc([O-])c1[O-],O=C([O-])c1nc(C2CCCCC2)nc(O)c1[O-]	O=C([O-])c1nc(C2CCCCC2)nc([O-])c1[O-]	mol21205	O=C(O)c1nc(C2CCCCC2)nc(O)c1O
10.3	Baltruschat ChEMBL	0	-1	CC1(C)CCc2cc(O)ccc2O1	CC1(C)CCc2cc([O-])ccc2O1	mol21206	CC1(C)CCc2cc(O)ccc2O1
7.1	Baltruschat ChEMBL	0	-1	CC1(C)CCc2c(Cl)c(O)c(Cl)c(Cl)c2O1	CC1(C)CCc2c(Cl)c([O-])c(Cl)c(Cl)c2O1	mol21207	CC1(C)CCc2c(Cl)c(O)c(Cl)c(Cl)c2O1
7.7	Baltruschat ChEMBL	0	-1	CC1(C)CCc2c(cc(Cl)c(O)c2Cl)O1	CC1(C)CCc2c(cc(Cl)c([O-])c2Cl)O1	mol21208	CC1(C)CCc2c(cc(Cl)c(O)c2Cl)O1
8.6	Baltruschat ChEMBL	0	-1	CC1(C)CCc2c(ccc(O)c2Cl)O1	CC1(C)CCc2c(ccc([O-])c2Cl)O1	mol21209	CC1(C)CCc2c(ccc(O)c2Cl)O1
9.1	Baltruschat ChEMBL	0	-1	CC1(C)CCc2cc(O)c(Cl)cc2O1	CC1(C)CCc2cc([O-])c(Cl)cc2O1	mol21210	CC1(C)CCc2cc(O)c(Cl)cc2O1
9.8	Baltruschat ChEMBL	0	-1	CC1(C)CCc2cc(O)cc(Cl)c2O1	CC1(C)CCc2cc([O-])cc(Cl)c2O1	mol21211	CC1(C)CCc2cc(O)cc(Cl)c2O1
7.6	Baltruschat ChEMBL	0	-1	O=c1cc(-c2ccc([O-])cc2)[nH+]c2ccccn12,O=c1cc(-c2ccc(O)cc2)nc2ccccn12	O=c1cc(-c2ccc([O-])cc2)nc2ccccn12	mol21212	O=c1cc(-c2ccc(O)cc2)nc2ccccn12
6.8	Baltruschat ChEMBL	0	-1	O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12,O=c1cc(-c2ccc([O-])c(O)c2)[nH+]c2ccccn12,O=c1cc(-c2ccc(O)c([O-])c2)[nH+]c2ccccn12	O=c1cc(-c2ccc(O)c([O-])c2)nc2ccccn12,O=c1cc(-c2ccc([O-])c([O-])c2)[nH+]c2ccccn12,O=c1cc(-c2ccc([O-])c(O)c2)nc2ccccn12	mol21213	O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12
10.2	Baltruschat ChEMBL	0	-1	O=c1cc(-c2ccccc2)nc2c(O)cccn12,O=c1cc(-c2ccccc2)[nH+]c2c([O-])cccn12	O=c1cc(-c2ccccc2)nc2c([O-])cccn12	mol21215	O=c1cc(-c2ccccc2)nc2c(O)cccn12
6.2	Baltruschat ChEMBL	0	-1	N#C/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	N#C/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21216	N#C/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
10.8	Baltruschat ChEMBL	0	-1	CC(C)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	CC(C)/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21217	CC(C)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
7.68	Baltruschat ChEMBL	0	-1	O/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F	[O-]/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F	mol21218	O/N=C(/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1)C(F)(F)F
8.4	Baltruschat ChEMBL	0	-1	CC(=O)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	CC(=O)/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21219	CC(=O)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
14.1	Baltruschat ChEMBL	0	-1	CN(C)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	CN(C)/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21220	CN(C)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
10.7	Baltruschat ChEMBL	0	-1	O/N=C/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	[O-]/N=C/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21221	O/N=C/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
11.5	Baltruschat ChEMBL	0	-1	NC/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1,[NH3+]C/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	NC/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21222	NC/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
9.3	Baltruschat ChEMBL	0	-1	CCOC(=O)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	CCOC(=O)/C(=N\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1	mol21223	CCOC(=O)/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1
9.2	Baltruschat ChEMBL	1	0	COc1cc([NH3+])c(Cl)cc1C(=O)N[C@H]1CCN2[C@@H](CCC[C@@H]2C)C1,COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+]2[C@@H](CCC[C@@H]2C)C1	COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2[C@@H](CCC[C@@H]2C)C1	mol21224	COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1
6.3	Baltruschat ChEMBL	1	0	COc1cc([NH3+])c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@H]2C1,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[NH+]2CCOC[C@H]2C1	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN2CCOC[C@H]2C1	mol21225	COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCOCC2C1
3.1	Baltruschat ChEMBL	1	0	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)cccc3Cl)n2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N)[nH+]2)cc1,N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1,N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)cccc3Cl)n2)cc1	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1	mol21226	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
3.3	Baltruschat ChEMBL	1	0	N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1,N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1,N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)ccc4[nH]ccc34)nc(N)[nH+]2)cc1,N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1	mol21227	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1
2.8	Baltruschat ChEMBL	1	0	N#Cc1ccc(Nc2nc([NH3+])nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1,N#Cc1ccc([NH2+]c2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1,N#Cc1ccc(Nc2nc(N)[nH+]c(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1,N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)ccc(Cl)c3Cl)nc(N)[nH+]2)cc1	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1	mol21228	N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc(Cl)c3Cl)n2)cc1
1.9	Baltruschat ChEMBL	1	0	N#Cc1ccc(Nc2nc([NH3+])nc(Oc3c(Cl)cccc3Cl)n2)cc1,N#Cc1ccc(Nc2nc(N)[nH+]c(Oc3c(Cl)cccc3Cl)n2)cc1,N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc([NH2+]c2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1,N#Cc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(N)[nH+]2)cc1	N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1	mol21229	N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1
2.5	Baltruschat ChEMBL	1	0	N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)[nH+]c(N[O-])[nH+]2)cc1,N#Cc1ccc(Nc2[nH+]c(Cc3c(Cl)cccc3Cl)nc(N[O-])[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc([NH2+]O)n2)cc1,N#Cc1ccc([NH2+]c2nc(N[O-])nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc([NH2+]c2nc(Cc3c(Cl)cccc3Cl)nc(N[O-])[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)[nH+]2)cc1,N#Cc1ccc([NH2+]c2nc(Cc3c(Cl)cccc3Cl)[nH+]c(N[O-])n2)cc1,N#Cc1ccc(Nc2nc(NO)nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc(Nc2nc(N[O-])[nH+]c(Cc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)[nH+]c(NO)n2)cc1,N#Cc1ccc([NH2+]c2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1	N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)[nH+]c(N[O-])n2)cc1,N#Cc1ccc([NH2+]c2nc(Cc3c(Cl)cccc3Cl)nc(N[O-])n2)cc1,N#Cc1ccc(Nc2nc(N[O-])nc(Cc3c(Cl)cccc3Cl)[nH+]2)cc1,N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N[O-])[nH+]2)cc1	mol21230	N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1
3.8	Baltruschat ChEMBL	1	0	Cc1cc(C)c(Nc2nc([NH3+])nc(Nc3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2nc(N)[nH+]c(Nc3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1,Cc1cc(C)c(Nc2nc(N)nc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N)[nH+]2)c(C)c1,Cc1cc(C)c([NH2+]c2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1	Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1	mol21231	Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
5.8	Baltruschat ChEMBL	1	0	Cc1cc(C)c(Nc2cc[nH+]c(Nc3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2ccnc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1,Cc1cc(C)c([NH2+]c2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1	Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1	mol21232	Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
2.6	Baltruschat ChEMBL	1	0	Cc1cc(C)c(Nc2nc[nH+]c(Nc3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c([NH2+]c2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1,Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1,Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc[nH+]2)c(C)c1,Cc1cc(C)c(Nc2ncnc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1	Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1	mol21233	Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1
5.1	Baltruschat ChEMBL	1	0	Cc1cc(C#N)cc(C)c1[NH2+]c1ccnc(Nc2ccc(C#N)cc2)n1,Cc1cc(C#N)cc(C)c1Nc1ccnc([NH2+]c2ccc(C#N)cc2)n1,Cc1cc(C#N)cc(C)c1Nc1cc[nH+]c(Nc2ccc(C#N)cc2)n1,Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)[nH+]1	Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1	mol21234	Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
3.6	Baltruschat ChEMBL	1	0	Cc1cc(C)c(Nc2[nH+]c(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1,Cc1cc(C)c(Nc2nc([NH2+]c3ccc(C#N)cc3)ncc2Cl)c(C)c1,Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)[nH+]cc2Cl)c(C)c1,Cc1cc(C)c([NH2+]c2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1	Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1	mol21235	Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1
2.7	Baltruschat ChEMBL	1	0	Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)ncc1Br,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]cc1Br,Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)ncc1Br	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br	mol21236	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1Br
3.5	Baltruschat ChEMBL	1	0	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]c(N)c1Br,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc([NH3+])c1Br,Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)nc(N)c1Br,Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)nc(N)c1Br	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br	mol21237	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
2.0	Baltruschat ChEMBL	1	0	Cc1cc(C#N)cc(C)c1Oc1nc([NH2+]c2ccc(C#N)cc2)nc(CO)c1Br,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)[nH+]c(CO)c1Br,Cc1cc(C#N)cc(C)c1Oc1[nH+]c(Nc2ccc(C#N)cc2)nc(CO)c1Br	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br	mol21238	Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br
5.6	Baltruschat ChEMBL	1	0	Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)[nH+]1,Cc1cc(/C=C/C#N)cc(C)c1Nc1cc[nH+]c(Nc2ccc(C#N)cc2)n1,Cc1cc(/C=C/C#N)cc(C)c1[NH2+]c1ccnc(Nc2ccc(C#N)cc2)n1,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc([NH2+]c2ccc(C#N)cc2)n1	Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1	mol21239	Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
8.3	Baltruschat ChEMBL	0	-1	O=c1[nH]cnc2cnccc12	O=c1[n-]cnc2cnccc12	mol21240	O=c1[nH]cnc2cnccc12
8.8	Baltruschat ChEMBL	0	-1	CCCc1nc2cnccc2c(=O)[nH]1	CCCc1nc2cnccc2c(=O)[n-]1	mol21241	CCCc1nc2cnccc2c(=O)[nH]1
8.6	Baltruschat ChEMBL	0	-1	CCNc1nc2cnccc2c(=O)[nH]1	CCNc1nc2cnccc2c(=O)[n-]1	mol21242	CCNc1nc2cnccc2c(=O)[nH]1
6.8	Baltruschat ChEMBL	0	-1	CCSc1nc2cnccc2c(=O)[nH]1	CCSc1nc2cnccc2c(=O)[n-]1	mol21243	CCSc1nc2cnccc2c(=O)[nH]1
7.5	Baltruschat ChEMBL	0	-1	CCOc1nc2cnccc2c(=O)[nH]1	CCOc1nc2cnccc2c(=O)[n-]1	mol21244	CCOc1nc2cnccc2c(=O)[nH]1
9.7	Baltruschat ChEMBL	-1	-2	COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1[O-],COc1cc(C[C@H]([NH3+])C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)[O-])C(C)(C)SSC2(C)C)ccc1[O-],COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)[O-])C(C)(C)SSC2(C)C)ccc1O	COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)[O-])C(C)(C)SSC2(C)C)ccc1[O-]	mol21246	COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O
7.2	Baltruschat ChEMBL	-1	-2	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	mol21247	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
10.0	Baltruschat ChEMBL	-1	-2	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c([NH3+])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	mol21248	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
8.2	Baltruschat ChEMBL	-1	-2	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O,CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-],CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc([O-])c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc([O-])c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)[O-]	mol21249	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
6.6	Baltruschat ChEMBL	1	0	[NH3+]Cc1cc(=O)c(O)co1	[NH3+]Cc1cc(=O)c([O-])co1,NCc1cc(=O)c(O)co1	mol21257	NCc1cc(=O)c(O)co1
4.78	Baltruschat ChEMBL	1	0	[NH3+]Cc1cc(O)no1,NCc1cc(O)[nH+]o1	[NH3+]Cc1cc([O-])no1,NCc1cc(O)no1	mol21258	NCc1cc(O)no1
7.9	Baltruschat ChEMBL	1	0	CC(C)([NH3+])c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1,CC(C)(N)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1	CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1	mol21264	CC(C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
6.4	Baltruschat ChEMBL	1	0	C[C@](N)(CF)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1,C[C@]([NH3+])(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1	C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1	mol21265	C[C@](N)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
5.9	Baltruschat ChEMBL	1	0	[NH3+]C(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1,NC(CF)(CF)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1	NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1	mol21266	NC(CF)(CF)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
7.1	Baltruschat ChEMBL	1	0	COC[C@@](C)([NH3+])c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1,COC[C@@](C)(N)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)[nH+]1	COC[C@@](C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1	mol21267	COC[C@@](C)(N)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
6.4	Baltruschat ChEMBL	1	0	NC1(Cc2[nH]cc(-c3ccc(OC(F)(F)F)cc3)[nH+]2)COC1,[NH3+]C1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1	NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1	mol21268	NC1(Cc2nc(-c3ccc(OC(F)(F)F)cc3)c[nH]2)COC1
8.87	Baltruschat ChEMBL	1	0	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCC[NH+]2CCCCC2)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=[NH+]\OCCN2CCCCC2)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCCCC2)C[C@@H]13	mol21269	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCCCC2)C[C@@H]13
6.11	Baltruschat ChEMBL	1	0	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCC[NH+]2CCOCC2)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=[NH+]\OCCN2CCOCC2)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13	mol21270	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13
9.17	Baltruschat ChEMBL	1	0	CC[NH+](CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C,CCN(CC)CCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	mol21271	CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
9.28	Baltruschat ChEMBL	1	0	CN(C)CCCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C,C[NH+](C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	mol21272	CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
8.78	Baltruschat ChEMBL	1	0	C[NH+](C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C,CN(C)CCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	mol21273	CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
8.52	Baltruschat ChEMBL	1	0	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCC[NH+]2CCCCC2)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=[NH+]\OCCN2CCCCC2)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCCN2CCCCC2)C[C@@H]13	mol21274	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCCN2CCCCC2)C[C@@H]13
6.84	Baltruschat ChEMBL	1	0	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCC[NH+]2CCOCC2)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=[NH+]\OCCN2CCOCC2)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13	mol21275	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13
9.49	Baltruschat ChEMBL	1	0	CCN(CC)CCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C,CC[NH+](CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	mol21276	CCN(CC)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C
9.39	Baltruschat ChEMBL	1	0	C[NH+](C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C,CN(C)CCCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	mol21277	CN(C)CCCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C
8.88	Baltruschat ChEMBL	1	0	CN(C)CCO/[NH+]=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C,C[NH+](C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C	mol21278	CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C
4.93	Baltruschat ChEMBL	1	0	c1ccc([P+](CCCCc2nnn[nH]2)(c2ccccc2)c2ccccc2)cc1	c1ccc([P+](CCCCc2nnn[n-]2)(c2ccccc2)c2ccccc2)cc1	mol21279	c1ccc([P+](CCCCc2nnn[nH]2)(c2ccccc2)c2ccccc2)cc1
12.9	Baltruschat ChEMBL	1	0	CC(=O)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CC(=O)[N-]C(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol21280	CC(=O)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
12.9	Baltruschat ChEMBL	1	0	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[N-]C(=O)c1ccccc1	mol21281	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
5.25	Baltruschat ChEMBL	1	0	CS(=O)(=O)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	CS(=O)(=O)[N-]C(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol21282	CS(=O)(=O)NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
5.12	Baltruschat ChEMBL	1	0	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccccc1	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[N-]S(=O)(=O)c1ccccc1	mol21283	O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccccc1
15.1	Baltruschat ChEMBL	1	0	NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	[NH-]C(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol21284	NC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
5.19	Baltruschat ChEMBL	1	0	O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	O=C([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	mol21285	O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
6.57	Baltruschat ChEMBL	1	0	COS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1,COS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)ccc23)cc1,COS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)ccc23)cc1	COS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1	mol21302	COS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)ccc23)cc1
6.69	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(Cl)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc(Cl)cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Cl)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Cl)cc12	mol21303	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(Cl)cc12
7.1	Baltruschat ChEMBL	1	0	COc1ccc2[nH]c3ccccc3c(=Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c2c1,COc1ccc2[nH]c3ccccc3c(=[NH+]c3ccc(NS(C)(=O)=O)cc3OC)c2c1	COc1ccc2[nH]c3ccccc3c(=Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1	mol21304	COc1ccc2[nH]c3ccccc3c(=Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1
5.81	Baltruschat ChEMBL	1	0	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1,Cc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1,Cc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1	mol21305	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3nc2c1
6.79	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2c(OC)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(OC)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12	mol21306	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12
6.56	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)c(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c([NH3+])cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12	mol21307	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc12
6.03	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12	mol21308	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12
7.4	Baltruschat ChEMBL	1	0	COc1ccccc1Nc1c2ccccc2[nH+]c2ccc(C(C)C)c(NS(C)(=O)=O)c12,COc1ccccc1[NH2+]c1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12,COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c([NH2+]S(C)(=O)=O)c12	COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12	mol21309	COc1ccccc1Nc1c2ccccc2nc2ccc(C(C)C)c(NS(C)(=O)=O)c12
6.9	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2cccc(OC)c2nc2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2cccc(OC)c2nc2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(OC)c2[nH+]c2c(OC)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(OC)c2nc2c(OC)cccc12	mol21310	COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(OC)c2nc2c(OC)cccc12
6.59	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1[NH+]=c1c2ccccc2[nH]c2ccc(C(=N)[O-])cc12	COc1cc(NS(C)(=O)=O)ccc1[NH+]=c1c2ccccc2[nH]c2ccc(C(=N)[O-])cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(=N)[O-])cc12	mol21311	COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(=N)O)cc12
7.34	Baltruschat ChEMBL	1	0	CCCCOc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12,CCCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CCCCOc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	CCCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol21312	CCCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
6.35	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)cccc12	mol21313	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC3OC(CO)C(O)C(O)C3NC(C)=O)cccc12
7.46	Baltruschat ChEMBL	1	0	CCc1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1,CCc1ccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c2c1,CCc1ccc2nc3ccccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c2c1	CCc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1	mol21314	CCc1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1
7.27	Baltruschat ChEMBL	1	0	CN(C)c1ccc2[nH+]c3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1,CN(C)c1ccc2nc3ccccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c2c1,C[NH+](C)c1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1,CN(C)c1ccc2nc3ccccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c2c1	CN(C)c1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1	mol21315	CN(C)c1ccc2nc3ccccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1
7.38	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH+]=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12	COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12	mol21318	COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccc(C(C)(C)C)cc12
5.68	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2c(OC)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc12	mol21319	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc12
7.64	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)(C)C)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(C)(C)C)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(C(C)(C)C)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)(C)C)ccc12	mol21320	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(C)(C)C)ccc12
7.46	Baltruschat ChEMBL	1	0	Cc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3cccc(C)c3nc2c1,Cc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc2c1,Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3[nH+]c2c1	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc2c1	mol21321	Cc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc2c1
6.18	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2cc(Cl)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2cc(Cl)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(Cl)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(Cl)ccc12	mol21322	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(Cl)ccc12
7.67	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(C)cc2nc2c(C)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C)cccc12	mol21323	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C)cccc12
7.19	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cccnc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cccnc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc[nH+]c12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccnc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccnc12	mol21324	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccnc12
6.71	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(Cl)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)c(Cl)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C)c(Cl)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(Cl)ccc12	mol21326	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(Cl)ccc12
7.35	Baltruschat ChEMBL	1	0	CCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1,CCC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,CCC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1	CCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol21327	CCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
6.56	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc([NH3+])cc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(N)cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1	mol21328	CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3ccc(N)cc23)cc1
7.55	Baltruschat ChEMBL	1	0	CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1,CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3[nH+]c2c1,CC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1	CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1	mol21329	CC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(NC(C)=O)cc3nc2c1
6.52	Baltruschat ChEMBL	1	0	COc1ccc2nc3cc(Cl)ccc3c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c2c1,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c2c1,COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1	COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1	mol21331	COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1
7.01	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(Br)c(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)c(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c([NH3+])cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc12	mol21332	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(Br)c(N)cc12
6.02	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc([NH2+]S(C)(=O)=O)cc1Nc1c2ccccc2nc2ccccc12,CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c([NH2+]c2c3ccccc3nc3ccccc23)c1,CS(=O)(=O)Nc1ccc([NH2+]S(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc23)c1,CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3[nH+]c3ccccc23)c1	CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc23)c1	mol21333	CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(Nc2c3ccccc3nc3ccccc23)c1
6.72	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc([NH3+])cc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc(N)cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(I)cc2nc2ccc(N)cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2ccc(N)cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc(N)cc12	mol21334	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc(N)cc12
6.68	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(CO)cccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3c(CO)cccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(CO)cccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(CO)cccc23)cc1	mol21335	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(CO)cccc23)cc1
6.7	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(I)cc2nc2c(OC[C@@H](O)CO)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2c(OC[C@@H](O)CO)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC[C@@H](O)CO)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC[C@@H](O)CO)cccc12	mol21336	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OCC(O)CO)cccc12
4.98	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12	mol21337	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc([N+](=O)[O-])c12
6.77	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(F)ccc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(F)ccc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(F)ccc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(F)ccc23)cc1	mol21338	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(F)ccc23)cc1
7.22	Baltruschat ChEMBL	1	0	""	""	mol21339	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N=[N+]=[N-])cc2nc2c(C)cccc12
3.82	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2cc([N+](=O)[O-])ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12	mol21340	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12
6.17	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Br)cc2nc2cc(Br)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2cc(Br)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2cc(Br)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2cc(Br)ccc12	mol21341	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2nc2cc(Br)ccc12
7.37	Baltruschat ChEMBL	1	0	CCCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1,CCCC(=O)Nc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,CCCC(=O)Nc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1	CCCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol21342	CCCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
7.14	Baltruschat ChEMBL	1	0	CCc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc12,CCc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12,CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c12	CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12	mol21343	CCc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc12
6.71	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cccc(C)c12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cccc(C)c12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc(C)c12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc(C)c12	mol21345	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cccc(C)c12
7.5	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(CCC(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(CCC(N)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(CCC(N)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(CCC(N)=O)ccc12	mol21346	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(CCC(N)=O)ccc12
7.15	Baltruschat ChEMBL	1	0	COc1cc(NS(=O)(=O)OC)ccc1[NH2+]c1c2ccccc2nc2c(CCC(N)=O)cccc12,COc1cc(NS(=O)(=O)OC)ccc1Nc1c2ccccc2[nH+]c2c(CCC(N)=O)cccc12,COc1cc([NH2+]S(=O)(=O)OC)ccc1Nc1c2ccccc2nc2c(CCC(N)=O)cccc12	COc1cc(NS(=O)(=O)OC)ccc1Nc1c2ccccc2nc2c(CCC(N)=O)cccc12	mol21347	COc1cc(NS(=O)(=O)OC)ccc1Nc1c2ccccc2nc2c(CCC(N)=O)cccc12
5.94	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccncc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccncc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc[nH+]cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccncc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccncc12	mol21348	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccncc12
6.71	Baltruschat ChEMBL	1	0	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c([NH3+])cc23)cc1,CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(Cl)c(N)cc23)cc1,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Cl)c(N)cc23)cc1,CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3cc(Cl)c(N)cc23)cc1	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c(N)cc23)cc1	mol21349	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(Cl)c(N)cc23)cc1
7.13	Baltruschat ChEMBL	1	0	CN(C)/N=N/c1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccccc3nc2c1,CN(C)/N=[NH+]/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1,C[NH+](C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1,CN(C)/N=N/c1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	mol21350	CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1
7.39	Baltruschat ChEMBL	1	0	Cc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C)cccc12,Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12,Cc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12	mol21351	Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc12
9.88	Baltruschat ChEMBL	0	-1	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12	COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12	mol21352	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N)cc2nc2c(C)cccc12
6.91	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2cccc(C)c2nc2c(C)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc12	mol21353	COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc12
5.63	Baltruschat ChEMBL	1	0	COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccc([N+](=O)[O-])cc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc([N+](=O)[O-])cc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12	mol21354	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12
7.36	Baltruschat ChEMBL	1	0	CCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12,CCCOc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12,CCCOc1cccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3OC)c3ccccc3nc12	CCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12	mol21355	CCCOc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12
6.26	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc2nc3ccccc3c([NH2+]c3ccccc3)c2c1,O=[N+]([O-])c1ccc2[nH+]c3ccccc3c(Nc3ccccc3)c2c1	O=[N+]([O-])c1ccc2nc3ccccc3c(Nc3ccccc3)c2c1	mol21356	O=[N+]([O-])c1ccc2nc3ccccc3c(Nc3ccccc3)c2c1
5.87	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(S(C)(=O)=O)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(S(C)(=O)=O)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc12	mol21357	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(S(C)(=O)=O)ccc12
7.65	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2c(C)c(C)ccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(C)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C)c(C)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(C)ccc12	mol21358	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(C)ccc12
6.74	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2c(OC)cccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(I)cc2nc2c(OC)cccc12,COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC)cccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC)cccc12	mol21359	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OC)cccc12
5.42	Baltruschat ChEMBL	1	0	CS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-],CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-],CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1[N+](=O)[O-]	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-]	mol21360	CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1[N+](=O)[O-]
7.26	Baltruschat ChEMBL	1	0	""	""	mol21361	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N=[N+]=[N-])ccc12
6.91	Baltruschat ChEMBL	1	0	COc1ccc2c(Nc3ccc([NH2+]S(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1,COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3[nH+]c2c1,COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1	mol21362	COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1
8.9	Baltruschat ChEMBL	1	0	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3[NH3+])c2)cs1,NC(=[NH2+])Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1nc(-c2cccc([NH2+]c3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1[nH+]c(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	mol21363	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1
6.2	Baltruschat ChEMBL	1	0	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3[NH3+])c2)cs1,NC(=[NH2+])Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1nc(-c2cccc([NH2+]c3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1[nH+]c(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	mol21363	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1
9.7	Baltruschat ChEMBL	0	-1	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1	CN/C(=C\[N+](=O)[O-])[N-]c1ccc(-c2csc(N=C(N)N)n2)cc1,C[N-]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C([NH-])N)n2)cc1	mol21364	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1
6.2	Baltruschat ChEMBL	2	1	C[NH2+]/C(=C\[N+](=O)[O-])[NH2+]c1ccc(-c2csc(N=C(N)N)n2)cc1,C[NH2+]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])[NH2+]c1ccc(-c2csc([NH+]=C(N)N)n2)cc1,C[NH2+]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)[nH+]2)cc1,CN/C(=C\[N+](=O)[O-])[NH2+]c1ccc(-c2csc(N=C(N)N)[nH+]2)cc1,CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)[nH+]2)cc1	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)[nH+]2)cc1,C[NH2+]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])[NH2+]c1ccc(-c2csc(N=C(N)N)n2)cc1	mol21364	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1
9.2	Baltruschat ChEMBL	1	0	CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1,C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)[nH+]2)c1	CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1	mol21365	CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1
6.0	Baltruschat ChEMBL	2	1	C[NH2+]/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)[nH+]2)c1,CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc(N=C(N)N)[nH+]2)c1,C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc([NH+]=C(N)N)n2)c1,C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)[nH+]2)c1	CN/C(=C/[N+](=O)[O-])[NH2+]c1cccc(-c2csc(N=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1,C[NH2+]/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1,CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)[nH+]2)c1	mol21365	CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1
3.8	Baltruschat ChEMBL	0	-1	O=C(O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2	O=C(O)c1cn2c(c1[O-])C(=O)N(Cc1cccc(Cl)c1)CC2,O=C([O-])c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2	mol21366	O=C(O)c1cn2c(c1O)C(=O)N(Cc1cccc(Cl)c1)CC2
3.8	Baltruschat ChEMBL	0	-1	O=C(O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2	O=C([O-])c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2,O=C(O)c1cn2c(c1[O-])C(=O)N(Cc1ccccc1)CC2	mol21367	O=C(O)c1cn2c(c1O)C(=O)N(Cc1ccccc1)CC2
8.84	Baltruschat ChEMBL	1	0	Cc1cc(OCC/C=[NH+]/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1,Cc1cc(OCC/C=N/[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1	mol21381	Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1
8.71	Baltruschat ChEMBL	1	0	Cc1cc(OCC/C=N/[NH+]=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1,Cc1cc(OCC/C=[NH+]/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1	Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1	mol21382	Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
2.8	Baltruschat ChEMBL	2	1	O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)[nH+]3)cc2)C(=O)N1C1CC1	O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)[nH+]3)cc2)C(=O)N1C1CC1	mol21383	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1
3.0	Baltruschat ChEMBL	2	1	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCS(=O)(=O)CC4)n3)cc2)C1=O	mol21384	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O
3.7	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCS(=O)(=O)CC4)n3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O	mol21385	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O
5.0	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCC(F)(F)C4)n3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O	mol21386	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O
5.3	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCC(F)(F)C4)n3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O	mol21387	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O
6.0	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCOCC4)n3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)n3)cc2)C1=O	mol21388	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)n3)cc2)C1=O
7.2	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCC[C@H](F)C4)n3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](F)C4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](F)C4)n3)cc2)C1=O	mol21389	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)C4)n3)cc2)C1=O
7.4	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCC[C@@H](F)C4)n3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)n3)cc2)C1=O	mol21390	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)C4)n3)cc2)C1=O
8.4	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCC[C@H](C)C4)n3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)[nH+]3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)n3)cc2)C1=O	mol21391	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(C)C4)n3)cc2)C1=O
8.7	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](C)C4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCC[C@@H](C)C4)n3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](C)C4)n3)cc2)C1=O	mol21392	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(C)C4)n3)cc2)C1=O
9.0	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC(F)F,O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC(F)F	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F	mol21393	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F
8.6	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC1CCC1,O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC1CCC1	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1	mol21394	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1
8.5	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC1CC1,O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC1CC1	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1	mol21395	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1
8.6	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C(=O)N1C1CC1,O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C(=O)N1C1CC1	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1	mol21396	O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1
8.6	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O	mol21397	CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
8.5	Baltruschat ChEMBL	1	0	CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C1=O,CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C1=O	CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O	mol21398	CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
8.5	Baltruschat ChEMBL	1	0	CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C1=O,CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)[nH+]3)cc2)C1=O	CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O	mol21399	CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
8.9	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC(F)F,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC(F)F	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F	mol21400	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F
8.9	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC1CC1,O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC1CC1	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1	mol21401	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1
9.0	Baltruschat ChEMBL	1	0	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C(=O)N1C1CC1,O=C1CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C(=O)N1C1CC1	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1	mol21402	O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1
8.7	Baltruschat ChEMBL	1	0	CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C1=O,CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C1=O	CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O	mol21403	CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
8.8	Baltruschat ChEMBL	1	0	CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C1=O,CCN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C1=O	CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O	mol21404	CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
8.8	Baltruschat ChEMBL	1	0	CCCN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C1=O,CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C1=O	CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O	mol21405	CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
8.9	Baltruschat ChEMBL	1	0	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C1=O,CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C1=O	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O	mol21406	CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
1.6	Baltruschat ChEMBL	1	0	[NH3+]CCCO[P@](=O)(O)NCCCl	[NH3+]CCCO[P@](=O)([O-])NCCCl,NCCCO[P@](=O)(O)NCCCl	mol21407	NCCCOP(=O)(O)NCCCl
1.60000002384186	QSARToolbox	1	0	[NH3+]CCCO[P@](=O)(O)NCCCl	[NH3+]CCCO[P@](=O)([O-])NCCCl,NCCCO[P@](=O)(O)NCCCl	mol21407	NCCCOP(=O)(O)NCCCl
5.9	Baltruschat ChEMBL	0	-1	O=P([O-])(O)OCCC[NH2+]CCCl,O=P(O)(O)OCCCNCCCl	O=P([O-])(O)OCCCNCCCl,O=P([O-])([O-])OCCC[NH2+]CCCl	mol21408	O=P(O)(O)OCCCNCCCl
0.8	Baltruschat ChEMBL	1	0	O=P(O)(O)OCCC[NH2+]CCCl	O=P([O-])(O)OCCC[NH2+]CCCl,O=P(O)(O)OCCCNCCCl	mol21408	O=P(O)(O)OCCCNCCCl
5.90000009536743	QSARToolbox	0	-1	O=P([O-])(O)OCCC[NH2+]CCCl,O=P(O)(O)OCCCNCCCl	O=P([O-])(O)OCCCNCCCl,O=P([O-])([O-])OCCC[NH2+]CCCl	mol21408	O=P(O)(O)OCCCNCCCl
4.1	Baltruschat ChEMBL	0	-1	O=[P@@]1(O)NCCCO1	O=[P@@]1(O)[N-]CCCO1,O=[P@@]1([O-])NCCCO1	mol21409	O=P1(O)NCCCO1
4.09999990463257	QSARToolbox	0	-1	O=[P@@]1(O)NCCCO1	O=[P@@]1(O)[N-]CCCO1,O=[P@@]1([O-])NCCCO1	mol21409	O=P1(O)NCCCO1
5.9	Baltruschat ChEMBL	0	-1	NCCCOP(=O)(O)O,[NH3+]CCCOP(=O)([O-])O	NCCCOP(=O)([O-])O,[NH3+]CCCOP(=O)([O-])[O-]	mol21410	NCCCOP(=O)(O)O
0.8	Baltruschat ChEMBL	1	0	[NH3+]CCCOP(=O)(O)O	NCCCOP(=O)(O)O,[NH3+]CCCOP(=O)([O-])O	mol21410	NCCCOP(=O)(O)O
5.90000009536743	QSARToolbox	0	-1	NCCCOP(=O)(O)O,[NH3+]CCCOP(=O)([O-])O	NCCCOP(=O)([O-])O,[NH3+]CCCOP(=O)([O-])[O-]	mol21410	NCCCOP(=O)(O)O
2.3	Baltruschat ChEMBL	1	0	N[P@@](=O)(O)OCCC[NH2+]CCCl	N[P@@](=O)([O-])OCCC[NH2+]CCCl,N[P@@](=O)(O)OCCCNCCCl	mol21411	NP(=O)(O)OCCCNCCCl
2.29999995231628	QSARToolbox	1	0	N[P@@](=O)(O)OCCC[NH2+]CCCl	N[P@@](=O)([O-])OCCC[NH2+]CCCl,N[P@@](=O)(O)OCCCNCCCl	mol21411	NP(=O)(O)OCCCNCCCl
1.6	Baltruschat ChEMBL	1	0	O=[P@](O)(NCCCl)OCCC[NH2+]CCCl	O=[P@](O)(NCCCl)OCCCNCCCl,O=[P@]([O-])(NCCCl)OCCC[NH2+]CCCl	mol21412	O=P(O)(NCCCl)OCCCNCCCl
1.60000002384186	QSARToolbox	1	0	O=[P@](O)(NCCCl)OCCC[NH2+]CCCl	O=[P@](O)(NCCCl)OCCCNCCCl,O=[P@]([O-])(NCCCl)OCCC[NH2+]CCCl	mol21412	O=P(O)(NCCCl)OCCCNCCCl
6.7	Baltruschat ChEMBL	1	0	c1ccc(CN2CCN(Cc3nc(-c4ccccc4)[nH+]o3)CC2)cc1,c1ccc(CN2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1,c1ccc(C[NH+]2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1,c1ccc(CN2CCN(Cc3[nH+]c(-c4ccccc4)no3)CC2)cc1	c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1	mol21413	c1ccc(CN2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1
6.7	Baltruschat ChEMBL	1	0	c1ccc(CN2CCN(Cc3[nH+]nc(-c4ccccc4)o3)CC2)cc1,c1ccc(C[NH+]2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1,c1ccc(CN2CC[NH+](Cc3nnc(-c4ccccc4)o3)CC2)cc1,c1ccc(CN2CCN(Cc3n[nH+]c(-c4ccccc4)o3)CC2)cc1	c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1	mol21414	c1ccc(CN2CCN(Cc3nnc(-c4ccccc4)o3)CC2)cc1
2.1	Baltruschat ChEMBL	2	1	C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)[nH+]o1,C[NH+](Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nc(-c2ccccc2)no1,CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nc(-c2ccccc2)[nH+]o1,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]c(-c2ccccc2)[nH+]o1,CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1[nH+]c(-c2ccccc2)no1,C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]c(-c2ccccc2)no1	CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]c(-c2ccccc2)no1,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)[nH+]o1,CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nc(-c2ccccc2)no1,C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1	mol21415	CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nc(-c2ccccc2)no1
2.3	Baltruschat ChEMBL	2	1	CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1n[nH+]c(-c2ccccc2)o1,C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1n[nH+]c(-c2ccccc2)o1,C[NH+](Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nnc(-c2ccccc2)o1,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+][nH+]c(-c2ccccc2)o1,C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]nc(-c2ccccc2)o1,CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1[nH+]nc(-c2ccccc2)o1	CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1n[nH+]c(-c2ccccc2)o1,CN(Cc1[nH]c(=O)c2ccccc2[nH+]1)Cc1nnc(-c2ccccc2)o1,C[NH+](Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1,CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1[nH+]nc(-c2ccccc2)o1	mol21416	CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1nnc(-c2ccccc2)o1
4.4	Baltruschat ChEMBL	2	1	c1ccc(-c2noc(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)[nH+]2)cc1,c1ccc(-c2nc(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2nc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2[nH+]oc(CN3CCN(Cc4nc5ccccc5s4)CC3)[nH+]2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4[nH+]c5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(CN3CC[NH+](Cc4[nH+]c5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)[nH+]2)cc1,c1ccc(-c2noc(C[NH+]3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)[nH+]2)cc1	c1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5s4)CC3)[nH+]2)cc1,c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)n2)cc1,c1ccc(-c2nc(CN3CCN(Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1	mol21417	c1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1
4.4	Baltruschat ChEMBL	2	1	c1ccc(-c2n[nH+]c(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2[nH+][nH+]c(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2[nH+]nc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2n[nH+]c(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(CN3CC[NH+](Cc4[nH+]c5ccccc5s4)CC3)o2)cc1,c1ccc(-c2[nH+]nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2n[nH+]c(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2[nH+]nc(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(C[NH+]3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(C[NH+]3CCN(Cc4[nH+]c5ccccc5s4)CC3)o2)cc1	c1ccc(-c2n[nH+]c(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2[nH+]nc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1,c1ccc(-c2nnc(CN3CCN(Cc4[nH+]c5ccccc5s4)CC3)o2)cc1	mol21418	c1ccc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1
3.4	Baltruschat ChEMBL	2	1	C[C@@H](Oc1[nH+][nH+]c(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1n[nH+]c(-c2cc[nH+]cc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1[nH+]oc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1[nH+]nc(-c2cc[nH+]cc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nc(-c2cccc(Cl)c2)o[nH+]1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)[nH+]1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1	mol21419	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cccc(Cl)c2)n1
3.7	Baltruschat ChEMBL	1	0	C[C@@H](Oc1[nH+]nc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2cc[nH+]cc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1[nH+]nc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1n[nH+]c(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1,C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1n[nH+]c(-c2cccc(Cl)c2)o1	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1	mol21420	C[C@@H](Oc1nnc(-c2ccncc2)n1C)c1nnc(-c2cccc(Cl)c2)o1
8.8	Baltruschat ChEMBL	1	0	c1cncc(-c2ccc(-c3noc([C@@H]4CN5CCC4CC5)[nH+]3)o2)c1,c1cncc(-c2ccc(-c3noc([C@@H]4C[NH+]5CCC4CC5)n3)o2)c1,c1cncc(-c2ccc(-c3nc([C@@H]4CN5CCC4CC5)o[nH+]3)o2)c1,c1c[nH+]cc(-c2ccc(-c3noc([C@@H]4CN5CCC4CC5)n3)o2)c1	c1cncc(-c2ccc(-c3noc([C@@H]4CN5CCC4CC5)n3)o2)c1	mol21421	c1cncc(-c2ccc(-c3noc(C4CN5CCC4CC5)n3)o2)c1
9.1	Baltruschat ChEMBL	1	0	c1cncc(-c2ccc(-c3n[nH+]c([C@H]4CN5CCC4CC5)o3)o2)c1,c1c[nH+]cc(-c2ccc(-c3nnc([C@H]4CN5CCC4CC5)o3)o2)c1,c1cncc(-c2ccc(-c3nnc([C@H]4C[NH+]5CCC4CC5)o3)o2)c1,c1cncc(-c2ccc(-c3[nH+]nc([C@H]4CN5CCC4CC5)o3)o2)c1	c1cncc(-c2ccc(-c3nnc([C@H]4CN5CCC4CC5)o3)o2)c1	mol21422	c1cncc(-c2ccc(-c3nnc(C4CN5CCC4CC5)o3)o2)c1
4.0	Baltruschat ChEMBL	1	0	CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)[nH+]2)CC1,CCOC(=O)N1CCN(Cc2nc(-c3cc(Cl)ccc3F)o[nH+]2)CC1,CCOC(=O)N1CC[NH+](Cc2noc(-c3cc(Cl)ccc3F)n2)CC1	CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1	mol21423	CCOC(=O)N1CCN(Cc2noc(-c3cc(Cl)ccc3F)n2)CC1
3.5	Baltruschat ChEMBL	1	0	CCOC(=O)N1CC[NH+](Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1,CCOC(=O)N1CCN(Cc2[nH+]nc(-c3cc(Cl)ccc3F)o2)CC1,CCOC(=O)N1CCN(Cc2n[nH+]c(-c3cc(Cl)ccc3F)o2)CC1	CCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1	mol21424	CCOC(=O)N1CCN(Cc2nnc(-c3cc(Cl)ccc3F)o2)CC1
3.4	Baltruschat ChEMBL	1	0	CCOC(=O)N1CCN(Cc2[nH+]c(-c3cccc(Cl)c3)no2)CC1,CCOC(=O)N1CC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)CC1,CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)[nH+]o2)CC1	CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1	mol21425	CCOC(=O)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1
3.5	Baltruschat ChEMBL	1	0	CCOC(=O)N1CCN(Cc2n[nH+]c(-c3cccc(Cl)c3)o2)CC1,CCOC(=O)N1CCN(Cc2[nH+]nc(-c3cccc(Cl)c3)o2)CC1,CCOC(=O)N1CC[NH+](Cc2nnc(-c3cccc(Cl)c3)o2)CC1	CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1	mol21426	CCOC(=O)N1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1
4.78	Baltruschat ChEMBL	0	-1	CCCCCCN(Cc1nnn[nH]1)c1ccccc1	CCCCCCN(Cc1nnn[n-]1)c1ccccc1	mol21434	CCCCCCN(Cc1nnn[nH]1)c1ccccc1
4.83	Baltruschat ChEMBL	0	-1	CCCCCCCCN(Cc1nnn[nH]1)c1ccccc1	CCCCCCCCN(Cc1nnn[n-]1)c1ccccc1	mol21435	CCCCCCCCN(Cc1nnn[nH]1)c1ccccc1
4.87	Baltruschat ChEMBL	0	-1	CCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1	CCCCCCCCCCN(Cc1nnn[n-]1)c1ccccc1	mol21436	CCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1
4.92	Baltruschat ChEMBL	0	-1	CCCCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1	CCCCCCCCCCCCN(Cc1nnn[n-]1)c1ccccc1	mol21437	CCCCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1
4.54	Baltruschat ChEMBL	0	-1	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(Cl)c1	Clc1ccc(CN(Cc2nnn[n-]2)c2ccccc2)c(Cl)c1	mol21438	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(Cl)c1
4.49	Baltruschat ChEMBL	0	-1	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1Cl	Clc1ccc(CN(Cc2nnn[n-]2)c2ccccc2)cc1Cl	mol21439	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1Cl
4.22	Baltruschat ChEMBL	0	-1	Fc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1	Fc1ccccc1CN(Cc1nnn[n-]1)c1ccccc1	mol21440	Fc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1
4.19	Baltruschat ChEMBL	0	-1	Fc1cccc(CN(Cc2nnn[nH]2)c2ccccc2)c1	Fc1cccc(CN(Cc2nnn[n-]2)c2ccccc2)c1	mol21441	Fc1cccc(CN(Cc2nnn[nH]2)c2ccccc2)c1
4.13	Baltruschat ChEMBL	0	-1	Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(F)c1	Fc1ccc(CN(Cc2nnn[n-]2)c2ccccc2)c(F)c1	mol21442	Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(F)c1
4.2	Baltruschat ChEMBL	0	-1	Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1	Fc1ccc(CN(Cc2nnn[n-]2)c2ccccc2)cc1	mol21443	Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1
4.34	Baltruschat ChEMBL	0	-1	Clc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1	Clc1ccccc1CN(Cc1nnn[n-]1)c1ccccc1	mol21444	Clc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1
4.38	Baltruschat ChEMBL	0	-1	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1	Clc1ccc(CN(Cc2nnn[n-]2)c2ccccc2)cc1	mol21445	Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1
4.26	Baltruschat ChEMBL	0	-1	Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1	Cc1ccc(N(Cc2nnn[n-]2)Cc2ccc(Cl)cc2Cl)cc1	mol21446	Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1
4.23	Baltruschat ChEMBL	0	-1	Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1	Cc1ccc(N(Cc2nnn[n-]2)Cc2ccc(F)cc2F)cc1	mol21447	Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1
4.31	Baltruschat ChEMBL	0	-1	COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1	COc1ccc(N(Cc2nnn[n-]2)Cc2ccc(F)cc2F)cc1	mol21448	COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1
4.29	Baltruschat ChEMBL	0	-1	COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1	COc1ccc(N(Cc2nnn[n-]2)Cc2ccc(Cl)cc2Cl)cc1	mol21449	COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1
8.04	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC/C=C/C(C)(C)C)c1/C=N/O	Cn1cc[n+](COC/C=C/C(C)(C)C)c1/C=N/[O-]	mol21455	Cn1cc[n+](COC/C=C/C(C)(C)C)c1/C=N/O
7.91	Baltruschat ChEMBL	1	0	C=C(C)C[C@H](OC[n+]1ccn(C)c1/C=N/O)C(=C)C	C=C(C)C[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C(=C)C	mol21456	C=C(C)CC(OC[n+]1ccn(C)c1/C=N/O)C(=C)C
8.06	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/O	Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/[O-]	mol21457	Cn1cc[n+](COCc2ccc(C(F)(F)F)cc2)c1/C=N/O
7.96	Baltruschat ChEMBL	1	0	C#C[C@@H](C)OC[n+]1ccn(C)c1/C=N/O	C#C[C@@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21458	C#CC(C)OC[n+]1ccn(C)c1/C=N/O
7.34	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1cn(C)c(/C=N/O)n1,C#CCCCC[n+]1cn(C)c(/C=N/[O-])[nH+]1	C#CCCCC[n+]1cn(C)c(/C=N/[O-])n1	mol21459	C#CCCCC[n+]1cn(C)c(/C=N/O)n1
8.03	Baltruschat ChEMBL	1	0	CC#C[C@H](C)OC[n+]1ccn(C)c1/C=N/O	CC#C[C@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21460	CC#CC(C)OC[n+]1ccn(C)c1/C=N/O
7.96	Baltruschat ChEMBL	1	0	CC#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O	CC#CC(C)(C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21461	CC#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O
8.18	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1ccn(C)c1/C=N/O	C#CCCCC[n+]1ccn(C)c1/C=N/[O-]	mol21462	C#CCCCC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	Cn1cc[n+](CO[C@H](c2ccccc2)C2CCCC2)c1/C=N/O	Cn1cc[n+](CO[C@H](c2ccccc2)C2CCCC2)c1/C=N/[O-]	mol21463	Cn1cc[n+](COC(c2ccccc2)C2CCCC2)c1/C=N/O
8.06	Baltruschat ChEMBL	1	0	CC/C=C\COC[n+]1ccn(C)c1/C=N/O	CC/C=C\COC[n+]1ccn(C)c1/C=N/[O-]	mol21464	CC/C=C\COC[n+]1ccn(C)c1/C=N/O
8.01	Baltruschat ChEMBL	1	0	Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/O	Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/[O-]	mol21465	Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/O
7.94	Baltruschat ChEMBL	1	0	C=CC(C)(C)OC[n+]1ccn(C)c1/C=N/O	C=CC(C)(C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21466	C=CC(C)(C)OC[n+]1ccn(C)c1/C=N/O
8.07	Baltruschat ChEMBL	1	0	C/C=C/COC[n+]1ccn(C)c1/C=N/O	C/C=C/COC[n+]1ccn(C)c1/C=N/[O-]	mol21467	C/C=C/COC[n+]1ccn(C)c1/C=N/O
8.18	Baltruschat ChEMBL	1	0	C#CCCOC[n+]1ccc(/C=N/O)cc1	C#CCCOC[n+]1ccc(/C=N/[O-])cc1	mol21468	C#CCCOC[n+]1ccc(/C=N/O)cc1
8.01	Baltruschat ChEMBL	1	0	C#CCOC[n+]1ccn(C)c1/C=N/O	C#CCOC[n+]1ccn(C)c1/C=N/[O-]	mol21469	C#CCOC[n+]1ccn(C)c1/C=N/O
8.06	Baltruschat ChEMBL	1	0	CC[C@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O	CC[C@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	mol21470	CCC(C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O
7.84	Baltruschat ChEMBL	1	0	C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O	C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/[O-]	mol21471	C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O
8.04	Baltruschat ChEMBL	1	0	C=CCOC[n+]1ccn(C)c1/C=N/O	C=CCOC[n+]1ccn(C)c1/C=N/[O-]	mol21472	C=CCOC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	C#C[C@H]1CCCC[C@H]1OC[n+]1ccn(C)c1/C=N/O	C#C[C@H]1CCCC[C@H]1OC[n+]1ccn(C)c1/C=N/[O-]	mol21473	C#CC1CCCCC1OC[n+]1ccn(C)c1/C=N/O
8.23	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1ccn(COC)c1/C=N/O	C#CCCCC[n+]1ccn(COC)c1/C=N/[O-]	mol21474	C#CCCCC[n+]1ccn(COC)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	C#CCCOC[n+]1ccn(C)c1/C=N/O	C#CCCOC[n+]1ccn(C)c1/C=N/[O-]	mol21475	C#CCCOC[n+]1ccn(C)c1/C=N/O
8.04	Baltruschat ChEMBL	1	0	C/C=C\COC[n+]1ccn(C)c1/C=N/O	C/C=C\COC[n+]1ccn(C)c1/C=N/[O-]	mol21476	C/C=C\COC[n+]1ccn(C)c1/C=N/O
8.0	Baltruschat ChEMBL	1	0	C#C[C@@H](C)[C@H](C)OC[n+]1ccn(C)c1/C=N/O	C#C[C@@H](C)[C@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21477	C#CC(C)C(C)OC[n+]1ccn(C)c1/C=N/O
8.06	Baltruschat ChEMBL	1	0	CC(C)[C@@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O	CC(C)[C@@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	mol21478	CC(C)C(C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	C=C(C)CCOC[n+]1ccn(C)c1/C=N/O	C=C(C)CCOC[n+]1ccn(C)c1/C=N/[O-]	mol21479	C=C(C)CCOC[n+]1ccn(C)c1/C=N/O
8.04	Baltruschat ChEMBL	1	0	CC#CCCOC[n+]1ccn(C)c1/C=N/O	CC#CCCOC[n+]1ccn(C)c1/C=N/[O-]	mol21480	CC#CCCOC[n+]1ccn(C)c1/C=N/O
8.2	Baltruschat ChEMBL	1	0	C#CCCCOC[n+]1ccn(C)c1/C=N/O	C#CCCCOC[n+]1ccn(C)c1/C=N/[O-]	mol21481	C#CCCCOC[n+]1ccn(C)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	CC/C=C/CCOC[n+]1ccn(C)c1/C=N/O	CC/C=C/CCOC[n+]1ccn(C)c1/C=N/[O-]	mol21482	CC/C=C/CCOC[n+]1ccn(C)c1/C=N/O
8.03	Baltruschat ChEMBL	1	0	C#CC[C@H](C)OC[n+]1ccn(C)c1/C=N/O	C#CC[C@H](C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21483	C#CCC(C)OC[n+]1ccn(C)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	C#CC[C@H](OC[n+]1ccn(C)c1/C=N/O)c1ccccc1	C#CC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1	mol21484	C#CCC(OC[n+]1ccn(C)c1/C=N/O)c1ccccc1
7.98	Baltruschat ChEMBL	1	0	C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O	C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/[O-]	mol21485	C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	C[C@H](C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/O	C[C@H](C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/[O-]	mol21486	CC(C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/O
7.97	Baltruschat ChEMBL	1	0	C=CCCOC[n+]1ccn(C)c1/C=N/O	C=CCCOC[n+]1ccn(C)c1/C=N/[O-]	mol21487	C=CCCOC[n+]1ccn(C)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	C#C[C@@H](CC)OC[n+]1ccn(C)c1/C=N/O	C#C[C@@H](CC)OC[n+]1ccn(C)c1/C=N/[O-]	mol21488	C#CC(CC)OC[n+]1ccn(C)c1/C=N/O
8.0	Baltruschat ChEMBL	1	0	CC/C=C/COC[n+]1ccn(C)c1/C=N/O	CC/C=C/COC[n+]1ccn(C)c1/C=N/[O-]	mol21489	CC/C=C/COC[n+]1ccn(C)c1/C=N/O
7.93	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1ccccc1/C=N/O	C#CCCCC[n+]1ccccc1/C=N/[O-]	mol21490	C#CCCCC[n+]1ccccc1/C=N/O
8.03	Baltruschat ChEMBL	1	0	C=C=CCOC[n+]1ccn(C)c1/C=N/O	C=C=CCOC[n+]1ccn(C)c1/C=N/[O-]	mol21491	C=C=CCOC[n+]1ccn(C)c1/C=N/O
8.0	Baltruschat ChEMBL	1	0	CCC/C=C/COC[n+]1ccn(C)c1/C=N/O	CCC/C=C/COC[n+]1ccn(C)c1/C=N/[O-]	mol21492	CCC/C=C/COC[n+]1ccn(C)c1/C=N/O
7.92	Baltruschat ChEMBL	1	0	C#CC[C@H](CCC)OC[n+]1ccn(C)c1/C=N/O	C#CC[C@H](CCC)OC[n+]1ccn(C)c1/C=N/[O-]	mol21493	C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O
8.13	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCc2cccc3c2CCCC3)c1/C=N/O	Cn1cc[n+](COCc2cccc3c2CCCC3)c1/C=N/[O-]	mol21494	Cn1cc[n+](COCc2cccc3c2CCCC3)c1/C=N/O
8.13	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCCc2ccccc2C(F)(F)F)c1/C=N/O	Cn1cc[n+](COCCc2ccccc2C(F)(F)F)c1/C=N/[O-]	mol21495	Cn1cc[n+](COCCc2ccccc2C(F)(F)F)c1/C=N/O
8.05	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCCCCc2ccccc2)c1/C=N/O	Cn1cc[n+](COCCCCc2ccccc2)c1/C=N/[O-]	mol21496	Cn1cc[n+](COCCCCc2ccccc2)c1/C=N/O
8.07	Baltruschat ChEMBL	1	0	CC[C@@H](CC#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O	CC[C@@H](CC#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/[O-]	mol21497	CCC(CC#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O
7.99	Baltruschat ChEMBL	1	0	C=C[C@@H](CCC)OC[n+]1ccn(C)c1/C=N/O	C=C[C@@H](CCC)OC[n+]1ccn(C)c1/C=N/[O-]	mol21498	C=CC(CCC)OC[n+]1ccn(C)c1/C=N/O
8.06	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O	C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/[O-]	mol21499	C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O
8.02	Baltruschat ChEMBL	1	0	C#C[C@H](CCC)OC[n+]1ccn(C)c1/C=N/O	C#C[C@H](CCC)OC[n+]1ccn(C)c1/C=N/[O-]	mol21500	C#CC(CCC)OC[n+]1ccn(C)c1/C=N/O
7.98	Baltruschat ChEMBL	1	0	Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/O	Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/[O-]	mol21501	Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/O
8.36	Baltruschat ChEMBL	1	0	C#CCCCC[n+]1ccc(/C=N/O)cc1	C#CCCCC[n+]1ccc(/C=N/[O-])cc1	mol21502	C#CCCCC[n+]1ccc(/C=N/O)cc1
7.99	Baltruschat ChEMBL	1	0	C=C(C)COC[n+]1ccn(C)c1/C=N/O	C=C(C)COC[n+]1ccn(C)c1/C=N/[O-]	mol21503	C=C(C)COC[n+]1ccn(C)c1/C=N/O
7.97	Baltruschat ChEMBL	1	0	C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1	C#CC1(OC[n+]2ccn(C)c2/C=N/[O-])CCCC1	mol21504	C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1
8.03	Baltruschat ChEMBL	1	0	CCC[C@@H](OC[n+]1ccn(C)c1/C=N/O)c1ccccc1	CCC[C@@H](OC[n+]1ccn(C)c1/C=N/[O-])c1ccccc1	mol21505	CCCC(OC[n+]1ccn(C)c1/C=N/O)c1ccccc1
7.4	Baltruschat ChEMBL	1	0	CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](Cc1ccc(Cl)cc1)C[NH+](C)C	CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](Cc1ccc(Cl)cc1)CN(C)C	mol21506	CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C
8.4	Baltruschat ChEMBL	1	0	C[NH+](C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2	CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2	mol21507	CN(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
9.3	Baltruschat ChEMBL	0	-1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	mol21508	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.26000022888184	QSARToolbox	0	-1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	mol21508	O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
4.0	Baltruschat ChEMBL	0	-1	C[C@@H](C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	C[C@@H](C(=O)[O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1	mol21509	C[C@@H](C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
3.51	Baltruschat ChEMBL	0	-1	O=C(c1ccc(F)cc1)c1ccc2n1CC[C@H]2C(=O)O	O=C(c1ccc(F)cc1)c1ccc2n1CC[C@H]2C(=O)[O-]	mol21523	O=C(c1ccc(F)cc1)c1ccc2n1CCC2C(=O)O
3.46	Baltruschat ChEMBL	0	-1	CCOc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1	CCOc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)[O-])cc1	mol21524	CCOc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
3.57	Baltruschat ChEMBL	0	-1	CC(C)(C)C(=O)c1ccc2n1CC[C@@H]2C(=O)O	CC(C)(C)C(=O)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol21525	CC(C)(C)C(=O)c1ccc2n1CCC2C(=O)O
4.33	Baltruschat ChEMBL	0	-1	O=C(c1ccccc1Cl)c1ccc2n1CC[C@H]2C(=O)O	O=C(c1ccccc1Cl)c1ccc2n1CC[C@H]2C(=O)[O-]	mol21526	O=C(c1ccccc1Cl)c1ccc2n1CCC2C(=O)O
3.43	Baltruschat ChEMBL	0	-1	CC(C)Oc1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)cc1	CC(C)Oc1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)[O-])cc1	mol21527	CC(C)Oc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
3.4	Baltruschat ChEMBL	0	-1	O=C(c1ccc(Cl)cc1)c1ccc2n1CC[C@H]2C(=O)O	O=C(c1ccc(Cl)cc1)c1ccc2n1CC[C@H]2C(=O)[O-]	mol21528	O=C(c1ccc(Cl)cc1)c1ccc2n1CCC2C(=O)O
3.46	Baltruschat ChEMBL	0	-1	CCOc1cccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)c1	CCOc1cccc(C(=O)c2ccc3n2CC[C@H]3C(=O)[O-])c1	mol21529	CCOc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
3.44	Baltruschat ChEMBL	0	-1	Cc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1	Cc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)[O-])cc1	mol21530	Cc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
3.55	Baltruschat ChEMBL	0	-1	COc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)O)cc1	COc1ccc(C(=O)c2ccc3n2CC[C@@H]3C(=O)[O-])cc1	mol21531	COc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
3.44	Baltruschat ChEMBL	0	-1	O=C(c1cccc(Cl)c1)c1ccc2n1CC[C@@H]2C(=O)O	O=C(c1cccc(Cl)c1)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol21532	O=C(c1cccc(Cl)c1)c1ccc2n1CCC2C(=O)O
3.44	Baltruschat ChEMBL	0	-1	Cc1ccccc1C(=O)c1ccc2n1CC[C@@H]2C(=O)O	Cc1ccccc1C(=O)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol21533	Cc1ccccc1C(=O)c1ccc2n1CCC2C(=O)O
3.44	Baltruschat ChEMBL	0	-1	O=C(c1ccc2ccccc2c1)c1ccc2n1CC[C@@H]2C(=O)O	O=C(c1ccc2ccccc2c1)c1ccc2n1CC[C@@H]2C(=O)[O-]	mol21534	O=C(c1ccc2ccccc2c1)c1ccc2n1CCC2C(=O)O
3.54	Baltruschat ChEMBL	0	-1	O=C(c1ccc2n1CC[C@H]2C(=O)O)C1CCC1	O=C(c1ccc2n1CC[C@H]2C(=O)[O-])C1CCC1	mol21535	O=C(c1ccc2n1CCC2C(=O)O)C1CCC1
3.46	Baltruschat ChEMBL	0	-1	O=C(c1cccc(F)c1)c1ccc2n1CC[C@H]2C(=O)O	O=C(c1cccc(F)c1)c1ccc2n1CC[C@H]2C(=O)[O-]	mol21536	O=C(c1cccc(F)c1)c1ccc2n1CCC2C(=O)O
3.44	Baltruschat ChEMBL	0	-1	Cc1cccc(C(=O)c2ccc3n2CC[C@H]3C(=O)O)c1	Cc1cccc(C(=O)c2ccc3n2CC[C@H]3C(=O)[O-])c1	mol21537	Cc1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
10.0	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC	CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC	mol21538	CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC
10.0	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)OC)[N+](C)(C)C	CCCCCCCCCCCCCC(=O)[N-]CCCC[C@@H](C(=O)OC)[N+](C)(C)C	mol21539	CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)OC)[N+](C)(C)C
10.0	Baltruschat ChEMBL	2	1	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)OC	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCCN)C(=O)OC,CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC	mol21540	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)OC
10.0	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H]([NH3+])C(=O)OC,CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCCC[C@H](N)C(=O)OC	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](N)C(=O)OC	mol21541	CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@H](N)C(=O)OC
10.0	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H]([NH3+])C(=O)OC,CCCCCCCCCCCC(=O)NCCCC[C@H]([NH3+])C(=O)NCCCC[C@H](N)C(=O)OC	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)OC	mol21542	CCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)OC
6.7	Baltruschat ChEMBL	1	0	C[C@]12CCOC[C@@H]1[C@]1(COC(N)=[NH+]1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2	C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2	mol21543	C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
6.4	Baltruschat ChEMBL	1	0	C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=[NH+]1,C[C@@]12COCC[C@H]1Oc1ccc(-c3ccc[nH+]c3F)cc1[C@@]21COC(N)=N1	C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1	mol21544	C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1
6.4	Baltruschat ChEMBL	1	0	C[C@H]1OCC[C@H]2Oc3ccc(-c4ccc[nH+]c4F)cc3[C@@]3(COC(N)=N3)[C@H]12,C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=[NH+]3)[C@H]12	C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12	mol21545	C[C@H]1OCC[C@H]2Oc3ccc(-c4cccnc4F)cc3[C@@]3(COC(N)=N3)[C@H]12
5.8	Baltruschat ChEMBL	1	0	CN1C(=O)[C@]2([NH+]=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12,CN1C(=O)[C@]2(N=C1N)c1cc(-c3ccc[nH+]c3F)ccc1O[C@H]1CCOC[C@@H]12	CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12	mol21546	CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
6.98	Baltruschat ChEMBL	1	0	NC(=[NH2+])NC(=O)c1ccccc1	N=C(N)NC(=O)c1ccccc1	mol21547	N=C(N)NC(=O)c1ccccc1
6.35	Baltruschat ChEMBL	1	0	Cc1ccc(C(=O)NC(=[NH2+])Nc2ccc(C(C)C)cc2)cc1	Cc1ccc(C(=O)NC(=N)Nc2ccc(C(C)C)cc2)cc1	mol21548	Cc1ccc(C(=O)NC(=N)Nc2ccc(C(C)C)cc2)cc1
7.09	Baltruschat ChEMBL	1	0	Cc1ccc(C(=O)NC(=[NH2+])NCCCCc2ccccc2)cc1	Cc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1	mol21549	Cc1ccc(C(=O)NC(=N)NCCCCc2ccccc2)cc1
7.8	Baltruschat ChEMBL	-1	-2	O=C([O-])CCCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,O=C(O)CCCCc1cc(=O)oc2c(CN3CCOCC3)c([O-])ccc12,O=C([O-])CCCCc1cc(=O)oc2c(C[NH+]3CCOCC3)c([O-])ccc12	O=C([O-])CCCCc1cc(=O)oc2c(CN3CCOCC3)c([O-])ccc12	mol21566	O=C(O)CCCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
6.7	Baltruschat ChEMBL	0	-1	O=C(O)CCCCc1cc(=O)oc2c(C[NH+]3CCCC3)c([O-])ccc12,O=C([O-])CCCCc1cc(=O)oc2c(C[NH+]3CCCC3)c(O)ccc12,O=C(O)CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12	O=C([O-])CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,O=C(O)CCCCc1cc(=O)oc2c(CN3CCCC3)c([O-])ccc12,O=C([O-])CCCCc1cc(=O)oc2c(C[NH+]3CCCC3)c([O-])ccc12	mol21567	O=C(O)CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
6.6	Baltruschat ChEMBL	0	-1	CC[NH+](CC)Cc1c([O-])ccc2c(CCCCC(=O)O)cc(=O)oc12,CC[NH+](CC)Cc1c(O)ccc2c(CCCCC(=O)[O-])cc(=O)oc12,CCN(CC)Cc1c(O)ccc2c(CCCCC(=O)O)cc(=O)oc12	CCN(CC)Cc1c(O)ccc2c(CCCCC(=O)[O-])cc(=O)oc12,CC[NH+](CC)Cc1c([O-])ccc2c(CCCCC(=O)[O-])cc(=O)oc12,CCN(CC)Cc1c([O-])ccc2c(CCCCC(=O)O)cc(=O)oc12	mol21568	CCN(CC)Cc1c(O)ccc2c(CCCCC(=O)O)cc(=O)oc12
6.6	Baltruschat ChEMBL	0	-1	O=C(O)CCCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c([O-])ccc12,O=C(O)CCCCc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12,O=C([O-])CCCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12	O=C(O)CCCCc1cc(=O)oc2c(CN3CCCCC3)c([O-])ccc12,O=C([O-])CCCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c([O-])ccc12,O=C([O-])CCCCc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12	mol21569	O=C(O)CCCCc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12
7.8	Baltruschat ChEMBL	-1	-2	O=C([O-])CCCCc1cc(=O)oc2cc(O)ccc12,O=C(O)CCCCc1cc(=O)oc2cc([O-])ccc12	O=C([O-])CCCCc1cc(=O)oc2cc([O-])ccc12	mol21570	O=C(O)CCCCc1cc(=O)oc2cc(O)ccc12
6.2	Baltruschat ChEMBL	0	-1	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O	mol21598	CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
7.3	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5nc([NH3+])ccc5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5[nH+]c(N)ccc5c4)C3=O)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1	mol21607	COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1
7.6	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc([NH3+])c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5cc[nH+]c(N)c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)[NH2+][C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1	mol21608	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
11.6	Baltruschat ChEMBL	0	-1	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=[N-])N)c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)[N-][C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1	mol21609	COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
5.3	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)[NH+](C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5[nH+]cnc(N)c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc([NH3+])c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5nc[nH+]c(N)c5c4)C3=O)cc2c1	COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1	mol21610	COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
7.3	Baltruschat ChEMBL	1	0	COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc([NH3+])nc5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc(N)[nH+]c5c4)C3=O)cc2c1,COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1	COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1	mol21611	COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1
12.3	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21612	O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
9.24	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21612	O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
5.23	Baltruschat ChEMBL	-2	-3	O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O	O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21612	O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
3.32	Baltruschat ChEMBL	-1	-2	O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)O	mol21612	O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
2.18	Baltruschat ChEMBL	0	-1	O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CCN(CC(=O)O)CC(=O)O)CC(=O)O	mol21612	O=C(O)CN(CCN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O)CC(=O)O
12.3	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol21613	O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
9.21	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol21613	O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
5.58	Baltruschat ChEMBL	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O	mol21613	O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
3.37	Baltruschat ChEMBL	-1	-2	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	mol21613	O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
2.46	Baltruschat ChEMBL	0	-1	O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O	mol21613	O=C(O)CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
11.31	Baltruschat ChEMBL	-4	-5	C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol21614	CC(CN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
8.8	Baltruschat ChEMBL	-4	-5	C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol21614	CC(CN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
4.77	Baltruschat ChEMBL	-2	-3	C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O	C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	mol21614	CC(CN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
2.87	Baltruschat ChEMBL	0	-1	C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O	mol21614	CC(CN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
2.61	Baltruschat 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10.75	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21615	O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O
8.57	Baltruschat ChEMBL	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21615	O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O
4.46	Baltruschat ChEMBL	-2	-3	O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21615	O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O
2.83	Baltruschat ChEMBL	-1	-2	O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol21615	O=C(O)CN(CCN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)CC(=O)O)CC(=O)O
2.63	Baltruschat 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11.46	Baltruschat ChEMBL	-4	-5	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	mol21616	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
9.07	Baltruschat ChEMBL	-4	-5	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	mol21616	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
4.61	Baltruschat ChEMBL	-2	-3	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O	mol21616	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
3.19	Baltruschat ChEMBL	-1	-2	C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O	C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	mol21616	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
2.33	Baltruschat 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2.32999992370605	QSARToolbox	0	-1	C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O	C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,C[C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,C[C@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],C[C@H](C[NH+](CC(=O)[O-])CC(=O)O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11.16	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
8.3	Baltruschat ChEMBL	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
4.44	Baltruschat ChEMBL	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
2.75	Baltruschat ChEMBL	0	-1	O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
2.53	Baltruschat 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[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
2.52999997138977	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol21617	O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
12.3	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol21618	O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
8.99	Baltruschat ChEMBL	-4	-5	O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol21618	O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
4.99	Baltruschat ChEMBL	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O	mol21618	O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
2.84	Baltruschat ChEMBL	0	-1	O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol21618	O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
2.35	Baltruschat ChEMBL	0	-1	O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol21618	O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
8.9	Baltruschat ChEMBL	1	0	COC(=O)[C@H]([NH3+])CCCCNC(=O)OC(C)(C)C	COC(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C	mol21619	COC(=O)C(N)CCCCNC(=O)OC(C)(C)C
10.79	Baltruschat ChEMBL	1	0	COC(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C	COC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C	mol21620	COC(=O)C(CCCCN)NC(=O)OC(C)(C)C
7.15	Baltruschat ChEMBL	1	0	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cn3c(C)c(C)[nH+]c3c2O1	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1	mol21621	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cn3c(C)c(C)nc3c2O1
5.55	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1F)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1F)O3	mol21622	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1F)O3
5.45	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1Cl)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1Cl)O3	mol21623	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1Cl)O3
5.63	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1C1CC1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1C1CC1)O3	mol21624	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1C1CC1)O3
5.61	Baltruschat ChEMBL	1	0	COCc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c([nH+]c(C)n3C)c2O1	COCc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1	mol21625	COCc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1
5.65	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(F)cc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(F)cc1)O3	mol21626	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(F)cc1)O3
5.59	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1)O3	mol21627	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1)O3
5.59	Baltruschat ChEMBL	1	0	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c([nH+]c(C)n3C)c2O1	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1	mol21628	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1
5.6	Baltruschat ChEMBL	1	0	CNC(=O)c1cc2c([nH+]c(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2	CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2	mol21629	CNC(=O)c1cc2c(nc(C)n2C)c2c1CC[C@@H](c1ccc(Cl)cc1C)O2
5.49	Baltruschat ChEMBL	1	0	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N3CCC3)cc3c([nH+]c(C)n3C)c2O1	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N3CCC3)cc3c(nc(C)n3C)c2O1	mol21630	Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N3CCC3)cc3c(nc(C)n3C)c2O1
5.48	Baltruschat ChEMBL	1	0	COC1CN(C(=O)c2cc3c([nH+]c(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1	COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1	mol21631	COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1
5.36	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1Cl)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1Cl)O3	mol21632	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc(Cl)cc1Cl)O3
5.57	Baltruschat ChEMBL	1	0	Cc1[nH+]c2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc2ccccc2c1)O3	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc2ccccc2c1)O3	mol21633	Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc2ccccc2c1)O3
5.66	Baltruschat ChEMBL	1	0	Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c([nH+]c(C)n3C)c2O1	Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1	mol21634	Cc1sccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1
5.28	Baltruschat ChEMBL	1	0	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c([nH+]c(C4CC4)n3C)c2O1	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C4CC4)n3C)c2O1	mol21635	Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C4CC4)n3C)c2O1
5.66	Baltruschat ChEMBL	1	0	Cc1[nH]c2cc(C(=O)N(C)C)c3c(c2[nH+]1)O[C@H](c1ccccc1C)CC3	Cc1nc2c3c(c(C(=O)N(C)C)cc2[nH]1)CC[C@@H](c1ccccc1C)O3	mol21636	Cc1nc2c3c(c(C(=O)N(C)C)cc2[nH]1)CC[C@@H](c1ccccc1C)O3
3.2	Baltruschat ChEMBL	0	-1	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	mol21637	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
2.45	AttenGpKa training set	1	0	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[OH2+])O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H]([OH2+])[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H]([OH2+])CO)O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1[OH2+],CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(O)=[OH+])C[C@@H]1O,CC(=[OH+])N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O	mol21637	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
3.6	Baltruschat ChEMBL	-1	-2	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@](O)(C(=O)[O-])C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](O)(C(=O)O)C[C@@H]1O	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])O)O[C@](O)(C(=O)[O-])C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O[C@](O)(C(=O)O)C[C@@H]1O	mol21638	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O[C@](O)(C(=O)O)C[C@@H]1O
3.5	Baltruschat ChEMBL	-1	-2	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O[C@](O)(C(=O)[O-])C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])O)O[C@](O)(C(=O)O)C[C@@H]1O	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])[O-])O[C@](O)(C(=O)O)C[C@@H]1O,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])O)O[C@](O)(C(=O)[O-])C[C@@H]1O	mol21639	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O[C@](O)(C(=O)O)C[C@@H]1O
5.9	Baltruschat ChEMBL	1	0	CCCCCCCC[NH2+]CC(F)(F)F	CCCCCCCCNCC(F)(F)F	mol21641	CCCCCCCCNCC(F)(F)F
5.5	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC[NH2+]CC(F)(F)F	CCCCCCCCCCCCNCC(F)(F)F	mol21642	CCCCCCCCCCCCNCC(F)(F)F
5.2	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCCCC[NH2+]CC(F)(F)F	CCCCCCCCCCCCCCCCNCC(F)(F)F	mol21643	CCCCCCCCCCCCCCCCNCC(F)(F)F
4.7	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCCCCCC[NH2+]CC(F)(F)F	CCCCCCCCCCCCCCCCCCNCC(F)(F)F	mol21644	CCCCCCCCCCCCCCCCCCNCC(F)(F)F
5.9	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCc1cc[nH+]cc1	CCCCCCCCCCCCCc1ccncc1	mol21645	CCCCCCCCCCCCCc1ccncc1
5.6	Baltruschat ChEMBL	1	0	CCCCCCCCCCCCCc1cccc[nH+]1	CCCCCCCCCCCCCc1ccccn1	mol21646	CCCCCCCCCCCCCc1ccccn1
7.5	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC[NH2+]CC(F)F	CCCCCCCCCCCCNCC(F)F	mol21647	CCCCCCCCCCCCNCC(F)F
7.6	Baltruschat ChEMBL	1	0	CCCCCCCCCCCC[NH+]1CCOCC1	CCCCCCCCCCCCN1CCOCC1	mol21648	CCCCCCCCCCCCN1CCOCC1
6.6	Baltruschat ChEMBL	1	0	CCCCCCCCCn1cc[nH+]c1	CCCCCCCCCn1ccnc1	mol21649	CCCCCCCCCn1ccnc1
3.5	Baltruschat ChEMBL	0	-1	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)[N-]c2ncns2)cc1C#N	mol21650	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
3.5	Baltruschat ChEMBL	0	-1	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)[N-]c2ncns2)cc1F	mol21651	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
3.5	Baltruschat ChEMBL	0	-1	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2ncns2)cc1F	mol21652	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
4.5	Baltruschat ChEMBL	0	-1	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nncs2)cc1C#N	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)[N-]c2nncs2)cc1C#N	mol21653	Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nncs2)cc1C#N
4.5	Baltruschat ChEMBL	0	-1	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2nncs2)cc1Cl	mol21654	Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
4.3	Baltruschat ChEMBL	1	0	Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2[nH+]ncs2)cc1Cl,[NH3+]c1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl,Nc1[nH+][nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl,Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2n[nH+]cs2)cc1Cl,Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)[NH2+]c2nncs2)cc1Cl	Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl	mol21655	Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
6.3	Baltruschat ChEMBL	0	-1	Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl	Nc1n[n-]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2cscn2)cc1Cl	mol21656	Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
3.5	Baltruschat ChEMBL	0	-1	N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1	N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[n-]c1,N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1	mol21657	N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
3.5	Baltruschat ChEMBL	1	0	Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)[NH2+]c2ncns2)cc1C#N,Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nc[nH+]s2)cc1C#N,Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2[nH+]cns2)cc1C#N,Cc1[nH][nH+]cc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N	Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N	mol21658	Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
3.2	Baltruschat ChEMBL	0	-1	CS(=O)(=O)NC(=O)c1ccc(C(F)(F)F)cc1	CS(=O)(=O)[N-]C(=O)c1ccc(C(F)(F)F)cc1	mol21659	CS(=O)(=O)NC(=O)c1ccc(C(F)(F)F)cc1
10.7	Baltruschat ChEMBL	0	-1	CNS(=O)(=O)c1ccc(C(F)(F)F)cc1	C[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1	mol21660	CNS(=O)(=O)c1ccc(C(F)(F)F)cc1
9.4	Baltruschat ChEMBL	0	-1	NS(=O)(=O)c1ccc(C(F)(F)F)cc1	[NH-]S(=O)(=O)c1ccc(C(F)(F)F)cc1	mol21661	NS(=O)(=O)c1ccc(C(F)(F)F)cc1
8.0	Baltruschat ChEMBL	0	-1	CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1	CS(=O)(=O)[N-]c1ccc(C(F)(F)F)cc1	mol21662	CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1
4.2	Baltruschat ChEMBL	0	-1	CS(=O)(=O)NC(=O)Nc1ccc(C(F)(F)F)cc1	CS(=O)(=O)[N-]C(=O)Nc1ccc(C(F)(F)F)cc1	mol21664	CS(=O)(=O)NC(=O)Nc1ccc(C(F)(F)F)cc1
6.2	Baltruschat ChEMBL	1	0	C/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)[nH+]2)c1,C/[NH+]=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1,C/N=C(\NC#N)Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1	C/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1	mol21665	C/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1
7.1	Baltruschat ChEMBL	1	0	C/N=C(\NC#N)NCCSCc1csc([NH+]=C(N)N)n1,C/[NH+]=C(\NC#N)NCCSCc1csc(N=C(N)N)n1,C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)[nH+]1	C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1	mol21666	C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1
4.0	Baltruschat ChEMBL	0	-1	Cc1ccc(-c2cccc(C(=O)O)c2)cc1	Cc1ccc(-c2cccc(C(=O)[O-])c2)cc1	mol21669	Cc1ccc(-c2cccc(C(=O)O)c2)cc1
4.1	Baltruschat ChEMBL	0	-1	Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1	Cc1ccc(-c2cccc(-c3nn[n-]n3)c2)cc1	mol21670	Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1
4.0	Baltruschat ChEMBL	0	-1	N#Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1	N#Cc1cccc(-c2cccc(-c3nn[n-]n3)c2)c1	mol21671	N#Cc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1
8.94	Baltruschat ChEMBL	0	-1	CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc(O)cc2c1=O,CC[NH+](CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc([O-])cc2c1=O,CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2[nH+]c2ccc([O-])cc2c1=O	CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc([O-])cc2c1=O	mol21678	CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc(O)cc2c1=O
8.8	Baltruschat ChEMBL	0	-1	O=c1c2cc(O)ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12,O=c1c2cc([O-])ccc2[nH+]c2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12,O=c1c2cc([O-])ccc2nc2n1CCc1c-2n(CCC[NH+]2CCCCC2)c2ccccc12	O=c1c2cc([O-])ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12	mol21679	O=c1c2cc(O)ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12
9.29	Baltruschat ChEMBL	1	0	CCN(CC)CCCOc1ccc2[nH+]c3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12,CC[NH+](CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12	CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12	mol21680	CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
9.36	Baltruschat ChEMBL	1	0	O=c1c2cc(OCCC[NH+]3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12,O=c1c2cc(OCCCN3CCCCC3)ccc2[nH+]c2n1CCc1c-2[nH]c2ccccc12	O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12	mol21681	O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
5.47	Baltruschat ChEMBL	0	-1	O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1	O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc12)N1CCCCC1	mol21682	O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
6.18	Baltruschat ChEMBL	0	-1	O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc12)N1CCCCC1	O=C(c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nonc12)N1CCCCC1	mol21683	O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nonc12)N1CCCCC1
3.7	Baltruschat ChEMBL	0	-1	[O-]c1cc(O)nc2cc[nH+]n12,[O-]c1cc(O)n2[nH+]ccc2n1,[O-]c1cc(O)[nH+]c2ccnn12,Oc1cc(O)n2nccc2n1	[O-]c1cc([O-])n2[nH+]ccc2n1,[O-]c1cc(O)n2nccc2n1,[O-]c1cc(O)nc2ccnn12	mol21691	Oc1cc(O)n2nccc2n1
3.8	Baltruschat ChEMBL	0	-1	Oc1cc(O)n2ncc(-c3ccccc3)c2n1,[O-]c1cc(O)n2[nH+]cc(-c3ccccc3)c2n1,[O-]c1cc(O)nc2c(-c3ccccc3)c[nH+]n12,[O-]c1cc(O)[nH+]c2c(-c3ccccc3)cnn12	[O-]c1cc(O)nc2c(-c3ccccc3)cnn12,[O-]c1cc(O)n2ncc(-c3ccccc3)c2n1,[O-]c1cc([O-])n2[nH+]cc(-c3ccccc3)c2n1	mol21692	Oc1cc(O)n2ncc(-c3ccccc3)c2n1
3.8	Baltruschat ChEMBL	0	-1	[O-]c1cc(O)nc2c(-c3ccc(Br)cc3)c[nH+]n12,Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1,[O-]c1cc(O)n2[nH+]cc(-c3ccc(Br)cc3)c2n1,[O-]c1cc(O)[nH+]c2c(-c3ccc(Br)cc3)cnn12	[O-]c1cc(O)nc2c(-c3ccc(Br)cc3)cnn12,[O-]c1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1,[O-]c1cc([O-])n2[nH+]cc(-c3ccc(Br)cc3)c2n1	mol21693	Oc1cc(O)n2ncc(-c3ccc(Br)cc3)c2n1
3.6	AvLiLuMoVe	1	0	CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol3037	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
7.96	AvLiLuMoVe	1	0	CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314	CC(=O)Oc1ccc2c3c1O[C@@H]1[C@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	mol62	CC(=O)Oc1ccc2c3c1O[C@@H]1C(OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
4.31	AvLiLuMoVe	0	-1	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol38	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
4.5	Novartis	0	-1	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21	mol38	CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
8.48	AvLiLuMoVe	1	0	CC/C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1	CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1	mol71	CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
9.06	AvLiLuMoVe	1	0	CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol85	CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
8.83	AvLiLuMoVe	1	0	CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@](CC=O)(O[C@@H]2O[C@@H](C)C[C@H]([NH+](C)C)[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H]1C	CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@](CC=O)(O[C@@H]2O[C@@H](C)C[C@H](N(C)C)[C@@H]2O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@H]1C	mol3040	CCC1OC(=O)CC(O)C(C)C(CC=O)(OC2OC(C)CC(N(C)C)C2O)CC(C)C(=O)/C=C\C(C)=C/C1C
8.79	AvLiLuMoVe	1	0	CC[C@H]1OC(=O)C[C@H](O)C[C@H](O[C@@H]2O[C@H](C)C[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C\[C@@H]2O[C@H]2[C@H]1C	CC[C@H]1OC(=O)C[C@H](O)C[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C\[C@@H]2O[C@H]2[C@H]1C	mol3041	CCC1OC(=O)CC(O)CC(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)/C=C\C2OC2C1C
4.77	AvLiLuMoVe	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)O)C(=O)C[C@@H]1O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)[O-])C(=O)C[C@@H]1O	mol43	CCCCC[C@H](O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)O)C(=O)C[C@@H]1O
4.87	AvLiLuMoVe	0	-1	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@@H]1O	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)[O-])C(=O)C[C@@H]1O	mol44	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@@H]1O
8.8	AvLiLuMoVe	1	0	CCN(C)C(=O)Oc1cccc([C@@H](C)[NH+](C)C)c1	CCN(C)C(=O)Oc1cccc([C@@H](C)N(C)C)c1	mol78	CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1
9.66	AvLiLuMoVe	1	0	CCN(CC)C(=O)Nc1ccc(OC[C@H](O)C[NH2+]C)c(C(C)=O)c1	CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC)c(C(C)=O)c1	mol111	CCN(CC)C(=O)Nc1ccc(OCC(O)CNC)c(C(C)=O)c1
9.61	AvLiLuMoVe	1	0	C[NH+](C)CCO[C@@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C	CN(C)CCO[C@@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C	mol109	CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
2.82	AvLiLuMoVe	0	-1	Cc1cc(=O)oc2cc([C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)ccc12	Cc1cc(=O)oc2cc([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)ccc12	mol15	Cc1cc(=O)oc2cc(C3OC(C(=O)O)C(O)C(O)C3O)ccc12
3.4	AvLiLuMoVe	1	0	Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1nn[nH+]c1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1n[nH+]nc1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1nn[nH+]c1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1[nH+]nnc1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1[nH+][nH+]nc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1n[nH+][nH+]c1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1n[nH+]nc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1[nH+]n[nH+]c1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1[nH+]nnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1n[nH+]nc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1nn[nH+]c1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],Cn1[nH+]nnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol3061	Cn1nnnc1SCC1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2C1C(=O)O
8.76	AvLiLuMoVe	1	0	N#Cc1ccc2c(c1)N(CCCC[NH+]1CCC(O)CC1)c1ccccc1S2,N#Cc1ccc2c(c1)[NH+](CCCCN1CCC(O)CC1)c1ccccc1S2	N#Cc1ccc2c(c1)N(CCCCN1CCC(O)CC1)c1ccccc1S2	mol75	N#Cc1ccc2c(c1)N(CCCCN1CCC(O)CC1)c1ccccc1S2
3.28999996185303	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)O	NCC(=O)N[C@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](COP(=O)(O)O)C(=O)[N-]CC(=O)O,NCC(=O)[N-][C@H](COP(=O)(O)O)C(=O)NCC(=O)O,NCC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)([O-])[O-])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](COP(=O)([O-])O)C(=O)NCC(=O)[O-]	mol34291	NCC(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)O
5.38000011444092	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(OP(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol33838	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
5.21999979019165	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(OP(=O)([O-])O)cc1	O=[N+]([O-])c1ccc(OP(=O)([O-])[O-])cc1	mol33838	O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
1.79999995231628	QSARToolbox	1	0	N[C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],N[C@H](CCC[C@@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCC[C@@H]([NH3+])C(=O)O)C(=O)[O-],[NH3+][C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O,N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol38495	NC(CCCC(N)C(=O)O)C(=O)O
2.72000002861023	QSARToolbox	0	-1	[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC([O-])(P(=O)(O)O)P(=O)(O)O,NCCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC([O-])(P(=O)(O)O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])O)P(=O)([O-])O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
8.72999954223633	QSARToolbox	-2	-3	[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
11.6000003814697	QSARToolbox	-3	-4	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
10.5	QSARToolbox	-2	-3	[NH3+]CCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	NCCCC([O-])(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCCCC([O-])(P(=O)([O-])[O-])P(=O)(O)O	mol33990	NCCCC(O)(P(=O)(O)O)P(=O)(O)O
13.4799995422363	QSARToolbox	0	-1	CC(O)O	CC([O-])O	mol31068	CC(O)O
11.1999998092651	QSARToolbox	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
11.8000001907349	QSARToolbox	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
11.8	AttenGpKa training set	0	-1	C[C@@H](O)C(F)(F)F	C[C@@H]([O-])C(F)(F)F	mol31105	CC(O)C(F)(F)F
4.67999982833862	QSARToolbox	-1	-2	CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O,CCN([CH-]P(=O)(O)O)CP(=O)(O)O,CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O,CCN(CP(=O)([O-])O)CP(=O)(O)O	CCN(CP(=O)([O-])[O-])CP(=O)(O)O,CCN(CP(=O)([O-])O)CP(=O)([O-])O,CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O,CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	mol34286	CCN(CP(=O)(O)O)CP(=O)(O)O
5.0	QSARToolbox	0	-1	[NH3+]c1ccsc1C(=O)[O-],Nc1ccsc1C(=O)O	[NH-]c1ccsc1C(=O)O,Nc1ccsc1C(=O)[O-]	mol34427	Nc1ccsc1C(=O)O
1.96000003814697	QSARToolbox	0	-1	CCCCCC[P@@](=O)(O)OCC	CCCCCC[P@@](=O)([O-])OCC,CCCCC[CH-][P@@](=O)(O)OCC	mol34300	CCCCCCP(=O)(O)OCC
2.45000004768372	QSARToolbox	0	-1	Cc1ccc(NC(=O)C(=O)O)cc1	Cc1ccc(NC(=O)C(=O)[O-])cc1	mol23338	Cc1ccc(NC(=O)C(=O)O)cc1
2.45	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)C(=O)O)cc1	Cc1ccc(NC(=O)C(=O)[O-])cc1	mol23338	Cc1ccc(NC(=O)C(=O)O)cc1
7.78000020980835	QSARToolbox	1	0	CCN(CC)CC(=[OH+])NN,CCN(CC)CC(=O)N[NH3+],CC[NH+](CC)CC(=O)NN	CCN(CC)CC(=O)NN	mol38496	CCN(CC)CC(=O)NN
8.72999954223633	QSARToolbox	0	-1	Cc1ccccc1C(=O)NO	Cc1ccccc1C(=O)N[O-],Cc1ccccc1C(=O)[N-]O	mol31407	Cc1ccccc1C(=O)NO
8.55	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)NO	Cc1ccccc1C(=O)N[O-],Cc1ccccc1C(=O)[N-]O	mol31407	Cc1ccccc1C(=O)NO
3.09999990463257	QSARToolbox	-1	-2	Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)O	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)[O-]	mol34421	Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
12.9700002670288	QSARToolbox	-2	-3	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)O,Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[O-],Cc1cc([O-])c(C(=O)O)cc1S(=O)(=O)[O-]	Cc1cc([O-])c(C(=O)[O-])cc1S(=O)(=O)[O-]	mol34421	Cc1cc(O)c(C(=O)O)cc1S(=O)(=O)O
1.02999997138977	QSARToolbox	0	-1	O=P([O-])(O)C[NH+](CCO)CP(=O)(O)O,O=P(O)(O)CN(CCO)CP(=O)(O)O	O=P(O)(O)CN(CC[O-])CP(=O)(O)O,O=P([O-])(O)C[NH+](CCO)CP(=O)([O-])O,O=P([O-])(O)CN(CCO)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCO)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCO)CP(=O)(O)O	mol33919	O=P(O)(O)CN(CCO)CP(=O)(O)O
11.1999998092651	QSARToolbox	0	-1	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
11.1700000762939	QSARToolbox	0	-1	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.88000011444092	QSARToolbox	1	0	N#Cc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,[NH+]#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol34304	N#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.51999998092651	QSARToolbox	0	-1	O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O	O=C([O-])[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O	mol34425	O=C(O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
2.09999990463257	QSARToolbox	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.91000008583069	QSARToolbox	0	-1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
10.0	AttenGpKa training set	-1	-2	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.905	AttenGpKa training set	0	-1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
1.89	AttenGpKa training set	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
4.23000001907349	QSARToolbox	0	-1	CCP(=O)(CC)CCC(=O)O	C[CH-]P(=O)(CC)CCC(=O)O,CCP(=O)([CH-]CC(=O)O)CC,CCP(=O)(CC)CCC(=O)[O-]	mol34274	CCP(=O)(CC)CCC(=O)O
2.90000009536743	QSARToolbox	0	-1	[NH3+]c1c(OS(=O)(=O)[O-])ccc2ccccc12,Nc1c(OS(=O)(=O)O)ccc2ccccc12	Nc1c(OS(=O)(=O)[O-])ccc2ccccc12	mol33948	Nc1c(OS(=O)(=O)O)ccc2ccccc12
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.4	AttenGpKa training set	0	-1	O=C(O)Cc1cc(O)ccc1O	O=C([O-])Cc1cc(O)ccc1O,O=C(O)Cc1cc(O)ccc1[O-],O=C(O)Cc1cc([O-])ccc1O	mol23308	O=C(O)Cc1cc(O)ccc1O
4.46000003814697	QSARToolbox	-2	-3	O=C(O)C=C([CH-]C(=O)O)C(=O)[O-],O=C(O)C=C(CC(=O)[O-])C(=O)[O-],O=C([O-])C=C(CC(=O)O)C(=O)[O-],O=C([O-])C=C(CC(=O)[O-])C(=O)O,O=C(O)C=C([CH-]C(=O)[O-])C(=O)O,O=C([O-])C=C([CH-]C(=O)O)C(=O)O	O=C([O-])C=C(CC(=O)[O-])C(=O)[O-],O=C([O-])C=C([CH-]C(=O)O)C(=O)[O-],O=C([O-])C=C([CH-]C(=O)[O-])C(=O)O,O=C(O)C=C([CH-]C(=O)[O-])C(=O)[O-]	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)C=C(CC(=O)O)C(=O)[O-],O=C(O)C=C([CH-]C(=O)O)C(=O)O,O=C([O-])C=C(CC(=O)O)C(=O)O,O=C(O)C=C(CC(=O)[O-])C(=O)O	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
2.79999995231628	QSARToolbox	0	-1	O=C(O)C=C(CC(=O)O)C(=O)O	O=C(O)C=C(CC(=O)O)C(=O)[O-],O=C(O)C=C([CH-]C(=O)O)C(=O)O,O=C([O-])C=C(CC(=O)O)C(=O)O,O=C(O)C=C(CC(=O)[O-])C(=O)O	mol38497	O=C(O)C=C(CC(=O)O)C(=O)O
1.96000003814697	QSARToolbox	0	-1	CCO[P@](=O)(O)CC(C)C	CCO[P@](=O)([O-])CC(C)C,CCO[P@](=O)(O)[CH-]C(C)C	mol34179	CCOP(=O)(O)CC(C)C
1.97000002861023	QSARToolbox	1	0	C[N+](C)(C)CCOP(=O)(O)O	C[N+](C)(C)CCOP(=O)([O-])O	mol35122	C[N+](C)(C)CCOP(=O)(O)O
2.24000000953674	QSARToolbox	0	-1	CCO[P@@](=O)(O)SCC	""	mol34432	CCOP(=O)(O)SCC
15.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc2cc[nH]c12	O=[N+]([O-])c1cccc2cc[n-]c12	mol26420	O=[N+]([O-])c1cccc2cc[nH]c12
15.5200004577637	QSARToolbox	0	-1	O=[N+]([O-])c1cccc2cc[nH]c12	O=[N+]([O-])c1cccc2cc[n-]c12	mol26420	O=[N+]([O-])c1cccc2cc[nH]c12
12.1000003814697	QSARToolbox	0	-1	O=C(NCCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=S)NCCCCCO	O=C(NCCCCCO)C(=S)[N-]CCCCCO,O=C(NCCCCCO)C(=S)NCCCCC[O-],O=C([N-]CCCCCO)C(=S)NCCCCCO,O=C([N-]CCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCC[O-])C(=S)NCCCCCO,O=C(NCCCCC[O-])C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCC[O-]	mol34343	O=C(NCCCCCO)C(=S)NCCCCCO
12.1099996566772	QSARToolbox	0	-1	O=C(NCCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCCO,O=C(NCCCCCO)C(=S)NCCCCCO	O=C(NCCCCCO)C(=S)[N-]CCCCCO,O=C(NCCCCCO)C(=S)NCCCCC[O-],O=C([N-]CCCCCO)C(=S)NCCCCCO,O=C([N-]CCCCC[O-])C(=[SH+])NCCCCCO,O=C(NCCCCC[O-])C(=S)NCCCCCO,O=C(NCCCCC[O-])C(=[SH+])NCCCCC[O-],O=C([N-]CCCCCO)C(=[SH+])NCCCCC[O-]	mol34343	O=C(NCCCCCO)C(=S)NCCCCCO
3.15000009536743	QSARToolbox	0	-1	CC(=O)c1csc(C(=O)O)c1	[CH2-]C(=O)c1csc(C(=O)O)c1,CC(=O)c1csc(C(=O)[O-])c1	mol34140	CC(=O)c1csc(C(=O)O)c1
2.24000000953674	QSARToolbox	1	0	Cc1c(O)noc1[C@@H](C)[C@H](N)C(O)=[OH+],Cc1c(O)[nH+]oc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)[nH+]oc1[C@@H](C)[C@H]([NH3+])C(=O)[O-],Cc1c([OH2+])noc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)noc1[C@@H](C)[C@H]([NH3+])C(=O)O	Cc1c([O-])noc1[C@@H](C)[C@H]([NH3+])C(=O)O,Cc1c(O)[nH+]oc1[C@@H](C)[C@H](N)C(=O)[O-],Cc1c(O)noc1[C@@H](C)[C@H](N)C(=O)O,Cc1c(O)noc1[C@@H](C)[C@H]([NH3+])C(=O)[O-]	mol34132	Cc1c(O)noc1C(C)C(N)C(=O)O
11.6999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([C@@H](O)C(Br)(Br)Br)cc1	O=[N+]([O-])c1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34139	O=[N+]([O-])c1ccc(C(O)C(Br)(Br)Br)cc1
3.95000004768372	QSARToolbox	0	-1	C[C@H](C(=O)[O-])c1[nH+]sc2ccccc12,C[C@H](C(=O)O)c1nsc2ccccc12	C[C@H](C(=O)[O-])c1nsc2ccccc12,C[C-](C(=O)O)c1nsc2ccccc12	mol34359	CC(C(=O)O)c1nsc2ccccc12
5.78000020980835	QSARToolbox	0	-1	O=C1CC(=O)[C@H](c2ccccc2)N1	O=C1CC(=O)[C-](c2ccccc2)N1,O=C1[CH-]C(=O)[C@H](c2ccccc2)N1,O=C1CC(=O)[C@H](c2ccccc2)[N-]1	mol38498	O=C1CC(=O)C(c2ccccc2)N1
5.1399998664856	QSARToolbox	0	-1	O=C1CC(=O)[C@H](c2ccccc2)N1	O=C1CC(=O)[C-](c2ccccc2)N1,O=C1[CH-]C(=O)[C@H](c2ccccc2)N1,O=C1CC(=O)[C@H](c2ccccc2)[N-]1	mol38498	O=C1CC(=O)C(c2ccccc2)N1
6.65999984741211	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(Br)cc1	C[C@H](C(=O)[O-])c1ccc(Br)cc1	mol23538	CC(C(=O)O)c1ccc(Br)cc1
5.80000019073486	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1c(Cl)cccc1C2	O=C([O-])c1cccc2c1Cc1c(Cl)cccc1C2	mol23138	O=C(O)c1cccc2c1Cc1c(Cl)cccc1C2
4.90000009536743	QSARToolbox	0	-1	Fc1ccc(S)c(F)c1	Fc1ccc([S-])c(F)c1	mol28201	Fc1ccc(S)c(F)c1
4.9	AttenGpKa training set	0	-1	Fc1ccc(S)c(F)c1	Fc1ccc([S-])c(F)c1	mol28201	Fc1ccc(S)c(F)c1
9.76000022888184	QSARToolbox	0	-1	COc1cc(CO)cc(CO)c1O	COc1cc(CO)cc(C[O-])c1O,COc1cc(CO)cc(CO)c1[O-],COc1cc(C[O-])cc(CO)c1O	mol33848	COc1cc(CO)cc(CO)c1O
3.84999990463257	QSARToolbox	0	-1	CC[C@@](N)(CCC(=O)O)C(=O)O,CC[C@@]([NH3+])(CCC(=O)O)C(=O)[O-],CC[C@@]([NH3+])(CCC(=O)[O-])C(=O)O	CC[C@@]([NH3+])(CCC(=O)[O-])C(=O)[O-],CC[C@@](N)(CCC(=O)[O-])C(=O)O,CC[C@@](N)(CCC(=O)O)C(=O)[O-]	mol38499	CCC(N)(CCC(=O)O)C(=O)O
4.40000009536743	QSARToolbox	1	0	O=[N+]([O-])c1cccc(N=[NH+]O)c1	O=[N+]([O-])c1cccc(N=NO)c1	mol34357	O=[N+]([O-])c1cccc(N=NO)c1
2.52999997138977	QSARToolbox	0	-1	CC(C)(C)[NH+](CC(=O)[O-])CC(=O)O,CC(C)(C)N(CC(=O)O)CC(=O)O	CC(C)(C)N(CC(=O)[O-])CC(=O)O,CC(C)(C)[NH+](CC(=O)[O-])CC(=O)[O-]	mol34433	CC(C)(C)N(CC(=O)O)CC(=O)O
1.70000004768372	QSARToolbox	0	-1	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],N[C@H](C[C-](C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)[O-],N[C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
3.20000004768372	QSARToolbox	0	-1	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],N[C@H](C[C-](C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)O,[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)[O-],N[C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
4.75	QSARToolbox	1	0	N[C@H](CC(C(=O)O)C(=O)O)C(O)=[OH+],[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)O,N[C@H](CC(C(=O)O)C(O)=[OH+])C(=O)O	N[C@H](CC(C(=O)O)C(=O)O)C(=O)O,[NH3+][C@H](CC(C(=O)O)C(=O)O)C(=O)[O-],[NH3+][C@H](CC(C(=O)[O-])C(=O)O)C(=O)O	mol38500	NC(CC(C(=O)O)C(=O)O)C(=O)O
4.0	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C)c1C	Cc1cc(C)c(C(=O)[O-])c(C)c1C	mol22733	Cc1cc(C)c(C(=O)O)c(C)c1C
3.38000011444092	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
3.94000005722046	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
3.25	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)O,CC(C)C[C@@H](N)C(=[OH+])NCC(=O)O,CC(C)C[C@@H](N)C(=O)NCC(O)=[OH+]	CC(C)C[C@@H](N)C(=O)NCC(=O)O,CC(C)C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol34083	CC(C)CC(N)C(=O)NCC(=O)O
8.01000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.44999980926514	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.30000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
8.31	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC(=O)N(C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	mol11092	CCC1(CC)C(=O)NC(=O)N(C)C1=O
1.58000004291534	QSARToolbox	0	-1	O=P1(O)OCCCCO1	O=P1([O-])OCCCCO1	mol34424	O=P1(O)OCCCCO1
6.30999994277954	QSARToolbox	0	-1	Oc1cc(Br)c(Br)c(Br)c1	[O-]c1cc(Br)c(Br)c(Br)c1	mol34166	Oc1cc(Br)c(Br)c(Br)c1
10.3000001907349	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1ccccc1	CN(C)S(=O)(=O)[N-]c1ccccc1	mol33883	CN(C)S(=O)(=O)Nc1ccccc1
10.2600002288818	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1ccccc1	CN(C)S(=O)(=O)[N-]c1ccccc1	mol33883	CN(C)S(=O)(=O)Nc1ccccc1
12.5	QSARToolbox	0	-1	O=NN(CCCl)C(=O)NC1CCCCC1	O=NN(CCCl)C(=O)[N-]C1CCCCC1	mol33751	O=NN(CCCl)C(=O)NC1CCCCC1
1.07000005245209	QSARToolbox	0	-1	O=C(O)C(=O)c1ccccc1Br	O=C([O-])C(=O)c1ccccc1Br	mol34335	O=C(O)C(=O)c1ccccc1Br
3.36999988555908	QSARToolbox	1	0	NCC(=O)N1CCC[C@@H]1C(=O)NCC(O)=[OH+],NCC(=O)N1CCC[C@@H]1C(=[OH+])NCC(=O)O,NCC(=[OH+])N1CCC[C@@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@@H]1C(=O)NCC(=O)O	[NH3+]CC(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-],NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)O	mol38501	NCC(=O)N1CCCC1C(=O)NCC(=O)O
0.75	QSARToolbox	0	-1	CCO[P@@](=O)(O)CC[P@@](=O)(O)OCC	CCO[P@@](=O)(O)[CH-]C[P@@](=O)(O)OCC,CCO[P@@](=O)(O)CC[P@@](=O)([O-])OCC	mol34289	CCOP(=O)(O)CCP(=O)(O)OCC
8.5	QSARToolbox	-1	-2	[N-]=C(NN=Cc1ccccc1O)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN=Cc1ccccc1O,N=C(NN=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1O)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])NN=Cc1ccccc1[O-],[N-]=C([N-][N+](=O)[O-])NN=Cc1ccccc1O,[N-]=C(NN=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1[O-])N[N+](=O)[O-],N=C([N-]N=Cc1ccccc1O)[N-][N+](=O)[O-],[N-]=C([N-]N=Cc1ccccc1O)N[N+](=O)[O-]	mol38502	N=C(NN=Cc1ccccc1O)N[N+](=O)[O-]
2.38000011444092	QSARToolbox	0	-1	CCP(=O)(CC)CC[P@](=O)(O)c1ccccc1	CCP(=O)([CH-]C[P@](=O)(O)c1ccccc1)CC,C[CH-]P(=O)(CC)CC[P@](=O)(O)c1ccccc1,CCP(=O)(CC)CC[P@](=O)([O-])c1ccccc1,CCP(=O)(CC)C[CH-][P@](=O)(O)c1ccccc1	mol34428	CCP(=O)(CC)CCP(=O)(O)c1ccccc1
3.59999990463257	QSARToolbox	0	-1	CCCCSC1=CC(=O)C(O)=CC1=O	CCCCSC1=CC(=O)C([O-])=CC1=O	mol34317	CCCCSC1=CC(=O)C(O)=CC1=O
9.30000019073486	QSARToolbox	0	-1	C[C@@H](O)C(=O)NO	C[C@@H](O)C(=O)N[O-]	mol9061	CC(O)C(=O)NO
9.3	AttenGpKa training set	0	-1	C[C@@H](O)C(=O)NO	C[C@@H](O)C(=O)N[O-]	mol9061	CC(O)C(=O)NO
5.57000017166138	QSARToolbox	0	-1	O=C(O)c1cccc2cc3cccc(Cl)c3cc12	O=C([O-])c1cccc2cc3cccc(Cl)c3cc12	mol23128	O=C(O)c1cccc2cc3cccc(Cl)c3cc12
1.0900000333786	QSARToolbox	1	0	O=P(O)(O)C[NH+]1CCOCC1,OP(O)(=[OH+])CN1CCOCC1	O=P([O-])(O)C[NH+]1CCOCC1,O=P(O)(O)CN1CCOCC1	mol34280	O=P(O)(O)CN1CCOCC1
3.27999997138977	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1Br	O=C([O-])c1cccc(C(=O)O)c1Br	mol33785	O=C(O)c1cccc(C(=O)O)c1Br
9.1899995803833	QSARToolbox	0	-1	CC(O)=CC(=O)CC(C)C	CC([O-])=CC(=O)CC(C)C,CC(O)=CC(=O)[CH-]C(C)C,[CH2-]C(O)=CC(=O)CC(C)C	mol38503	CC(O)=CC(=O)CC(C)C
1.64999997615814	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.09999990463257	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.0	QSARToolbox	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
8.19999980926514	QSARToolbox	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
1.65	AttenGpKa training set	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
2.26	AttenGpKa training set	1	0	N[C@H](CSSC[C@H](N)C(O)=[OH+])C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)O)C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
7.85	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
9.85	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CSSC[C@@H]([NH3+])C(=O)[O-])C(=O)O	N[C@H](CSSC[C@H](N)C(=O)O)C(=O)[O-],N[C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	mol29456	NC(CSSCC(N)C(=O)O)C(=O)O
3.4300000667572	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[Se]1	O=C([O-])[C@@H]1CCC[Se]1	mol38504	O=C(O)C1CCC[Se]1
1.89999997615814	QSARToolbox	1	0	CC(C)[C@]1(C)[NH+]=C(c2[nH+]cccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
11.3400001525879	QSARToolbox	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.64000010490417	QSARToolbox	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
10.92	AttenGpKa training set	-1	-2	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])[N-]C1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
3.595	AttenGpKa training set	0	-1	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)[N-]C1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
1.73	AttenGpKa training set	1	0	CC(C)[C@]1(C)[NH+]=C(c2[nH+]cccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)O)NC1=O,CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=[OH+],CC(C)[C@]1(C)N=C(c2ncccc2C(O)=[OH+])NC1=O	CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O,CC(C)[C@]1(C)[NH+]=C(c2ncccc2C(=O)[O-])NC1=O,CC(C)[C@]1(C)N=C(c2[nH+]cccc2C(=O)[O-])NC1=O	mol29696	CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
9.39999961853027	QSARToolbox	0	-1	CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1[C@@H](CCl)Nc2cc(Cl)c(S([NH-])(=O)=O)cc2S1(=O)=O	mol29945	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
9.4	AttenGpKa training set	0	-1	CN1[C@@H](CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O	CN1[C@@H](CCl)Nc2cc(Cl)c(S([NH-])(=O)=O)cc2S1(=O)=O	mol29945	CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
9.80000019073486	QSARToolbox	0	-1	CCOC(=O)[C@H](N)Cc1ccc(O)cc1,CCOC(=O)[C@H]([NH3+])Cc1ccc([O-])cc1	CCOC(=O)[C@H](N)Cc1ccc([O-])cc1	mol38505	CCOC(=O)C(N)Cc1ccc(O)cc1
7.59999990463257	QSARToolbox	0	-1	Oc1ccc(O)c2c(O)ccc(O)c12	[O-]c1ccc(O)c2c(O)ccc(O)c12	mol34285	Oc1ccc(O)c2c(O)ccc(O)c12
8.69999980926514	QSARToolbox	-1	-2	[O-]c1ccc(O)c2c(O)ccc(O)c12	[O-]c1ccc(O)c2c(O)ccc([O-])c12,[O-]c1ccc([O-])c2c(O)ccc(O)c12,[O-]c1ccc(O)c2c([O-])ccc(O)c12	mol34285	Oc1ccc(O)c2c(O)ccc(O)c12
2.8199999332428	QSARToolbox	0	-1	CCc1cc(CC)c(OC)c(C(=O)O)c1OC	CCc1cc(CC)c(OC)c(C(=O)[O-])c1OC	mol23040	CCc1cc(CC)c(OC)c(C(=O)O)c1OC
2.82	AttenGpKa training set	0	-1	CCc1cc(CC)c(OC)c(C(=O)O)c1OC	CCc1cc(CC)c(OC)c(C(=O)[O-])c1OC	mol23040	CCc1cc(CC)c(OC)c(C(=O)O)c1OC
16.2000007629395	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCO	CCCCCCCCCCCCCCCC[O-]	mol38506	CCCCCCCCCCCCCCCCO
6.63000011444092	QSARToolbox	0	-1	O=C1NC(=O)C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)C(=O)N1	mol29502	O=C1NC(=O)C(=O)C(=O)N1
6.63	AttenGpKa training set	0	-1	O=C1NC(=O)C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)C(=O)N1	mol29502	O=C1NC(=O)C(=O)C(=O)N1
4.01000022888184	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc([NH+]2CC=CC2)c(Cl)c1	C[C-](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc(N2CC=CC2)c(Cl)c1	mol29663	CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
4.01	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc([NH+]2CC=CC2)c(Cl)c1	C[C-](C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,C[C@@H](C(=O)[O-])c1ccc(N2CC=CC2)c(Cl)c1	mol29663	CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
2.29999995231628	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)c1ccc(F)cc1,N[C@@H](C(O)=[OH+])c1ccc(F)cc1	N[C@@H](C(=O)O)c1ccc(F)cc1,[NH3+][C@@H](C(=O)[O-])c1ccc(F)cc1	mol34241	NC(C(=O)O)c1ccc(F)cc1
8.89999961853027	QSARToolbox	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
8.9	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
10.7	AttenGpKa training set	-1	-2	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O,[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1C(F)(F)F)NC[N-]S2(=O)=O	mol29883	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O
3.9300000667572	QSARToolbox	0	-1	CNC(=O)N(C)[C@@H](C)C(=O)O	C[N-]C(=O)N(C)[C@@H](C)C(=O)O,CNC(=O)N(C)[C@@H](C)C(=O)[O-]	mol34168	CNC(=O)N(C)C(C)C(=O)O
6.71999979019165	QSARToolbox	-1	-2	O=Cc1cc(S(=O)(=O)O)ccc1[O-],O=Cc1cc(S(=O)(=O)[O-])ccc1O	O=Cc1cc(S(=O)(=O)[O-])ccc1[O-]	mol30642	O=Cc1cc(S(=O)(=O)O)ccc1O
6.83	AttenGpKa training set	-1	-2	O=Cc1cc(S(=O)(=O)O)ccc1[O-],O=Cc1cc(S(=O)(=O)[O-])ccc1O	O=Cc1cc(S(=O)(=O)[O-])ccc1[O-]	mol30642	O=Cc1cc(S(=O)(=O)O)ccc1O
1.0	QSARToolbox	1	0	Cc1cccnc1[NH2+]C(P(=O)(O)O)P(=O)(O)O,Cc1ccc[nH+]c1NC(P(=O)(O)O)P(=O)(O)O,Cc1cccnc1NC(P(=O)(O)O)P(O)(O)=[OH+],Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])O)P(=O)(O)O	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])O)P(=O)([O-])O,Cc1cccnc1[NH2+]C(P(=O)([O-])O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)(O)O,Cc1ccc[nH+]c1NC(P(=O)([O-])O)P(=O)(O)O	mol34119	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
5.30000019073486	QSARToolbox	-1	-2	Cc1cccnc1[NH2+]C(P(=O)([O-])[O-])P(=O)(O)O,Cc1cccnc1NC(P(=O)([O-])O)P(=O)(O)O,Cc1cccnc1N[C-](P(=O)(O)O)P(=O)(O)O,Cc1cccnc1[N-]C(P(=O)(O)O)P(=O)(O)O,Cc1cccnc1[NH2+]C(P(=O)([O-])O)P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])O)P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])[O-])P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])O	Cc1cccnc1NC(P(=O)([O-])O)P(=O)([O-])O,Cc1cccnc1[N-][C-](P(=O)(O)O)P(=O)(O)O,Cc1cccnc1NC(P(=O)([O-])[O-])P(=O)(O)O,Cc1cccnc1[N-]C(P(=O)([O-])O)P(=O)(O)O,Cc1cccnc1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])O,Cc1ccc[nH+]c1NC(P(=O)([O-])[O-])P(=O)([O-])O,Cc1cccnc1N[C-](P(=O)([O-])O)P(=O)(O)O,Cc1ccc[nH+]c1[NH2+]C(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol34119	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
4.11999988555908	QSARToolbox	0	-1	O=C(O)C=Cc1cccc(F)c1	O=C([O-])C=Cc1cccc(F)c1	mol38507	O=C(O)C=Cc1cccc(F)c1
4.57000017166138	QSARToolbox	0	-1	CCOC(=O)CCC(=O)CCC(=O)O	CCOC(=O)CCC(=O)CCC(=O)[O-],CCOC(=O)C[CH-]C(=O)CCC(=O)O,CCOC(=O)CCC(=O)[CH-]CC(=O)O	mol34220	CCOC(=O)CCC(=O)CCC(=O)O
6.96999979019165	QSARToolbox	0	-1	CC(C)c1ccc(CCC(=O)O)cc1	CC(C)c1ccc(CCC(=O)[O-])cc1	mol23385	CC(C)c1ccc(CCC(=O)O)cc1
7.98000001907349	QSARToolbox	0	-1	CC[C@@H](C)C1(CC=C(C)C)C(=O)NC(=O)NC1=O	CC[C@@H](C)C1(CC=C(C)C)C(=O)[N-]C(=O)NC1=O	mol34111	CCC(C)C1(CC=C(C)C)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	Oc1c2ccccc2cc2ccccc12	[O-]c1c2ccccc2cc2ccccc12	mol33806	Oc1c2ccccc2cc2ccccc12
3.17000007629395	QSARToolbox	1	0	CNCC(=O)NCC(O)=[OH+],CNCC(=[OH+])NCC(=O)O,C[NH2+]CC(=O)NCC(=O)O	CNCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)[O-]	mol34361	CNCC(=O)NCC(=O)O
3.21000003814697	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(O)=[OH+],CC(C)[C@H](N)C(=[OH+])NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
7.59999990463257	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)[N-]CC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(O)=[OH+],CC(C)[C@H](N)C(=[OH+])NCC(=O)O	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
7.94	AttenGpKa training set	0	-1	CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)[O-],CC(C)[C@H](N)C(=O)[N-]CC(=O)O	mol29434	CC(C)C(N)C(=O)NCC(=O)O
3.63000011444092	QSARToolbox	0	-1	O=C1CC(=O)N(c2ccccc2)O1	O=c1[cH-]c(=O)n(-c2ccccc2)o1	mol38508	O=C1CC(=O)N(c2ccccc2)O1
8.80000019073486	QSARToolbox	0	-1	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1O	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1[O-]	mol34292	O=C(Oc1cccc([N+](=O)[O-])c1)c1ccccc1O
12.3000001907349	QSARToolbox	0	-1	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
12.2700004577637	QSARToolbox	0	-1	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
3.96000003814697	QSARToolbox	1	0	CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,CSc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol35091	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.78999996185303	QSARToolbox	0	-1	O=[P@](O)(C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-][P@](=O)(O)c1ccccc1)c1ccccc1	mol34281	O=P(O)(CP(=O)(O)c1ccccc1)c1ccccc1
3.10999989509583	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(O)=[OH+],NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-]	mol38509	NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)O
1.71000003814697	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O,CSC[C@H](N)C(O)=[OH+]	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol38201	CSCC(N)C(=O)O
1.94000005722046	QSARToolbox	1	0	CSC[C@H]([NH3+])C(=O)O,CSC[C@H](N)C(O)=[OH+]	CSC[C@H]([NH3+])C(=O)[O-],CSC[C@H](N)C(=O)O	mol38201	CSCC(N)C(=O)O
12.6999998092651	QSARToolbox	0	-1	CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	mol38510	COC1OC(CO)C(O)C1O
13.1000003814697	QSARToolbox	-1	-2	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol38510	COC1OC(CO)C(O)C1O
13.1999998092651	QSARToolbox	-1	-2	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O	CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol38510	COC1OC(CO)C(O)C1O
7.38000011444092	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1ccccc1O,Cc1ccc[nH+]c1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1O	Cc1cccnc1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1[O-],Cc1cccnc1N=Cc1ccccc1O	mol34438	Cc1cccnc1N=Cc1ccccc1O
7.37900018692017	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1ccccc1O,Cc1ccc[nH+]c1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1O	Cc1cccnc1[NH+]=Cc1ccccc1[O-],Cc1ccc[nH+]c1N=Cc1ccccc1[O-],Cc1cccnc1N=Cc1ccccc1O	mol34438	Cc1cccnc1N=Cc1ccccc1O
13.0	QSARToolbox	0	-1	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
12.9799995422363	QSARToolbox	0	-1	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.51000022888184	QSARToolbox	2	1	[NH3+]c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,Nc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=[OH+])N2,[NH3+]c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,[NH3+]c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,Nc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	mol33885	Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
9.30000019073486	QSARToolbox	0	-1	CCC(=O)N(O)c1ccccc1	CCC(=O)N([O-])c1ccccc1	mol34337	CCC(=O)N(O)c1ccccc1
9.19999980926514	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol38511	NC(Cc1ccc(O)cc1)C(=O)NO
4.57999992370606	QSARToolbox	0	-1	O=C(O)CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol34294	O=C(O)CN(CCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
13.1000003814697	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(C)(C)O	CCC[CH-]P(=O)(CCCC)C(C)(C)O,CCCCP(=O)(CCCC)C(C)(C)[O-]	mol34327	CCCCP(=O)(CCCC)C(C)(C)O
13.0699996948242	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(C)(C)O	CCC[CH-]P(=O)(CCCC)C(C)(C)O,CCCCP(=O)(CCCC)C(C)(C)[O-]	mol34327	CCCCP(=O)(CCCC)C(C)(C)O
8.93000030517578	QSARToolbox	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
8.96000003814697	QSARToolbox	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
8.47	AttenGpKa training set	0	-1	NC(=O)N[C@@H]1NC(=O)NC1=O	[NH-]C(=O)N[C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1NC(=O)[N-]C1=O,NC(=O)[N-][C@@H]1NC(=O)NC1=O,NC(=O)N[C@@H]1[N-]C(=O)NC1=O	mol29520	NC(=O)NC1NC(=O)NC1=O
3.36999988555908	QSARToolbox	1	0	CN(CC(=O)NCC(=O)O)C(=[OH+])CNC(=O)CN,CN(CC(=O)NCC(O)=[OH+])C(=O)CNC(=O)CN,CN(CC(=[OH+])NCC(=O)O)C(=O)CNC(=O)CN,CN(CC(=O)NCC(=O)O)C(=O)CNC(=[OH+])CN,CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)C[NH3+]	CN(CC(=O)NCC(=O)[O-])C(=O)CNC(=O)C[NH3+],CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN	mol34152	CN(CC(=O)NCC(=O)O)C(=O)CNC(=O)CN
6.59999990463257	QSARToolbox	0	-1	Oc1c(I)cc(I)cc1I	[O-]c1c(I)cc(I)cc1I	mol31024	Oc1c(I)cc(I)cc1I
6.505	AttenGpKa training set	0	-1	Oc1c(I)cc(I)cc1I	[O-]c1c(I)cc(I)cc1I	mol31024	Oc1c(I)cc(I)cc1I
1.92999994754791	QSARToolbox	0	-1	O=C([O-])c1ccc(P(=O)(O)O)[nH+]c1,O=C(O)c1ccc(P(=O)([O-])O)[nH+]c1,O=C(O)c1ccc(P(=O)(O)O)nc1	O=C([O-])c1ccc(P(=O)(O)O)nc1,O=C(O)c1ccc(P(=O)([O-])O)nc1,O=C(O)c1ccc(P(=O)([O-])[O-])[nH+]c1,O=C([O-])c1ccc(P(=O)([O-])O)[nH+]c1	mol34185	O=C(O)c1ccc(P(=O)(O)O)nc1
16.5	QSARToolbox	0	-1	CC(N)=O	CC([NH-])=O	mol3069	CC(N)=O
-0.05	AttenGpKa training set	1	0	CC(N)=[OH+]	CC(N)=O	mol3069	CC(N)=O
15.1	AttenGpKa training set	0	-1	CC(N)=O	CC([NH-])=O	mol3069	CC(N)=O
1.5900000333786	QSARToolbox	1	0	[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCSSCC[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol38512	NC(CCSSCCC(N)C(=O)O)C(=O)O
2.53999996185303	QSARToolbox	1	0	[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,N[C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCSSCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCSSCC[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol38512	NC(CCSSCCC(N)C(=O)O)C(=O)O
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccccc1	CCCCP(=O)(CCCC)[C-](O)c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccccc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccccc1	mol34332	CCCCP(=O)(CCCC)C(O)c1ccccc1
13.3400001525879	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccccc1	CCCCP(=O)(CCCC)[C-](O)c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccccc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccccc1	mol34332	CCCCP(=O)(CCCC)C(O)c1ccccc1
2.25	QSARToolbox	0	-1	O=P(O)(O)CCBr	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	mol28943	O=P(O)(O)CCBr
7.30000019073486	QSARToolbox	-1	-2	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	O=P([O-])([O-])CCBr,O=P([O-])(O)[CH-]CBr	mol28943	O=P(O)(O)CCBr
7.3	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]CBr,O=P([O-])(O)CCBr	O=P([O-])([O-])CCBr,O=P([O-])(O)[CH-]CBr	mol28943	O=P(O)(O)CCBr
9.11999988555908	QSARToolbox	0	-1	O=C(NO)Oc1ccc([N+](=O)[O-])cc1	O=C(N[O-])Oc1ccc([N+](=O)[O-])cc1,O=C([N-]O)Oc1ccc([N+](=O)[O-])cc1	mol34420	O=C(NO)Oc1ccc([N+](=O)[O-])cc1
11.8199996948242	QSARToolbox	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
11.82	AttenGpKa training set	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
13.27	AttenGpKa training set	-1	-2	[S-]CCCCCS	[S-]CCCCC[S-]	mol28193	SCCCCCS
3.08999991416931	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
2.95000004768372	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
2.28999996185303	QSARToolbox	0	-1	CC(=CC(=O)O)C(=O)O	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
4.75	QSARToolbox	-1	-2	CC(=CC(=O)[O-])C(=O)O,CC(=CC(=O)O)C(=O)[O-]	CC(=CC(=O)[O-])C(=O)[O-]	mol38513	CC(=CC(=O)O)C(=O)O
3.96000003814697	QSARToolbox	0	-1	[NH3+]c1ccc2c(S(=O)(=O)[O-])cccc2c1,Nc1ccc2c(S(=O)(=O)O)cccc2c1	Nc1ccc2c(S(=O)(=O)[O-])cccc2c1	mol5291	Nc1ccc2c(S(=O)(=O)O)cccc2c1
3.96	AttenGpKa training set	0	-1	[NH3+]c1ccc2c(S(=O)(=O)[O-])cccc2c1,Nc1ccc2c(S(=O)(=O)O)cccc2c1	Nc1ccc2c(S(=O)(=O)[O-])cccc2c1	mol5291	Nc1ccc2c(S(=O)(=O)O)cccc2c1
5.90000009536743	QSARToolbox	0	-1	Cc1c(Cl)c(O)c(Cl)c(Cl)c1Cl	Cc1c(Cl)c([O-])c(Cl)c(Cl)c1Cl	mol34293	Cc1c(Cl)c(O)c(Cl)c(Cl)c1Cl
8.30000019073486	QSARToolbox	0	-1	OC(O)(C(F)F)C(F)F	[O-]C(O)(C(F)F)C(F)F	mol31155	OC(O)(C(F)F)C(F)F
8.79	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)F	[O-]C(O)(C(F)F)C(F)F	mol31155	OC(O)(C(F)F)C(F)F
12.460000038147	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
12.1999998092651	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
12.0799999237061	QSARToolbox	0	-1	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@H](O)O[C@@H](CO)[C@H]1O,[O-][C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@H]1CO,[O-]C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol38514	OCC1OC(O)C(O)C(O)C1O
9.39999961853027	QSARToolbox	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
9.10000038146973	QSARToolbox	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
9.4	AttenGpKa training set	-1	-2	O=C(O)c1ccccc1C(=O)N[O-],O=C([O-])c1ccccc1C(=O)NO,O=C(O)c1ccccc1C(=O)[N-]O	O=C(O)c1ccccc1C(=O)[N-][O-],O=C([O-])c1ccccc1C(=O)[N-]O,O=C([O-])c1ccccc1C(=O)N[O-]	mol31424	O=C(O)c1ccccc1C(=O)NO
10.5	QSARToolbox	0	-1	CCCCCS	CCCCC[S-]	mol38515	CCCCCS
3.04999995231628	QSARToolbox	-1	-2	O=C([O-])c1ccc(C(=O)O)s1	O=C([O-])c1ccc(C(=O)[O-])s1	mol33911	O=C(O)c1ccc(C(=O)O)s1
3.34999990463257	QSARToolbox	1	0	CN(CC(=O)NCC(=O)NCC(=O)O)C(=[OH+])CN,CN(CC(=[OH+])NCC(=O)NCC(=O)O)C(=O)CN,CN(CC(=O)NCC(=O)NCC(O)=[OH+])C(=O)CN,CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)C[NH3+],CN(CC(=O)NCC(=[OH+])NCC(=O)O)C(=O)CN	CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN,CN(CC(=O)NCC(=O)NCC(=O)[O-])C(=O)C[NH3+]	mol34151	CN(CC(=O)NCC(=O)NCC(=O)O)C(=O)CN
3.10999989509583	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)O	mol38516	CC(C)CC(NC(=O)C(N)COP(=O)(O)O)C(=O)O
7.53999996185303	QSARToolbox	0	-1	CC1=C(Cl)C(=O)NC1=O	CC1=C(Cl)C(=O)[N-]C1=O	mol34117	CC1=C(Cl)C(=O)NC1=O
3.07999992370605	QSARToolbox	0	-1	O=C(O)[C@]12C[C@]([N+](=O)[O-])(C1)C2	O=C([O-])[C@]12C[C@]([N+](=O)[O-])(C1)C2	mol22337	O=C(O)C12CC([N+](=O)[O-])(C1)C2
3.08	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@]([N+](=O)[O-])(C1)C2	O=C([O-])[C@]12C[C@]([N+](=O)[O-])(C1)C2	mol22337	O=C(O)C12CC([N+](=O)[O-])(C1)C2
8.36999988555908	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2CCCCC2)C1=O	mol34372	CN1C(=O)NC(=O)C(C)(C2CCCCC2)C1=O
2.0699999332428	QSARToolbox	1	0	N[C@H](COP(O)(O)=[OH+])C(=O)O,N[C@H](COP(=O)(O)O)C(O)=[OH+],[NH3+][C@H](COP(=O)(O)O)C(=O)O	[NH3+][C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)(O)O)C(=O)O	mol34108	NC(COP(=O)(O)O)C(=O)O
5.67000007629395	QSARToolbox	-1	-2	[NH3+][C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)([O-])O)C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol34108	NC(COP(=O)(O)O)C(=O)O
9.69999980926514	QSARToolbox	-2	-3	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol34108	NC(COP(=O)(O)O)C(=O)O
8.5	QSARToolbox	0	-1	O=C(Cc1ccccn1)NO,O=C(Cc1cccc[nH+]1)N[O-]	O=C(Cc1ccccn1)[N-]O,O=C([CH-]c1ccccn1)NO,O=C(Cc1ccccn1)N[O-]	mol38517	O=C(Cc1ccccn1)NO
1.10000002384186	QSARToolbox	0	-1	CC(C)CCOP(=O)(O)OCCC(C)C	CC(C)CCOP(=O)([O-])OCCC(C)C	mol34205	CC(C)CCOP(=O)(O)OCCC(C)C
2.0	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc(Cl)cc1	O=C([O-])C(=O)Nc1ccc(Cl)cc1	mol23434	O=C(O)C(=O)Nc1ccc(Cl)cc1
1.57000005245209	QSARToolbox	0	-1	CCCCCCCCOP(=O)(O)O	CCCCCCCCOP(=O)([O-])O	mol33870	CCCCCCCCOP(=O)(O)O
1.13999998569489	QSARToolbox	1	0	O=P(O)(O)Cc1cc[nH+]cc1,OP(O)(=[OH+])Cc1ccncc1	O=P(O)(O)Cc1ccncc1,O=P([O-])(O)Cc1cc[nH+]cc1	mol34127	O=P(O)(O)Cc1ccncc1
10.6000003814697	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)N(C)C)cc1	COc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34130	COc1ccc(NS(=O)(=O)N(C)C)cc1
10.6400003433228	QSARToolbox	0	-1	COc1ccc(NS(=O)(=O)N(C)C)cc1	COc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34130	COc1ccc(NS(=O)(=O)N(C)C)cc1
2.89000010490417	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C(=O)[O-])c(C)[nH+]1,Cc1cc(C(=O)[O-])c(C(=O)O)c(C)[nH+]1,Cc1cc(C(=O)O)c(C(=O)O)c(C)n1	Cc1cc(C(=O)O)c(C(=O)[O-])c(C)n1,Cc1cc(C(=O)[O-])c(C(=O)[O-])c(C)[nH+]1,Cc1cc(C(=O)[O-])c(C(=O)O)c(C)n1	mol34295	Cc1cc(C(=O)O)c(C(=O)O)c(C)n1
3.21000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1SP(=O)(O)O	O=C([O-])c1ccccc1SP(=O)(O)O	mol34322	O=C(O)c1ccccc1SP(=O)(O)O
9.0600004196167	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
8.93000030517578	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
8.94999980926514	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.05000019073486	QSARToolbox	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.06	AttenGpKa training set	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.4	AttenGpKa training set	-1	-2	O=C(N[O-])c1ccc(O)cc1,O=C(NO)c1ccc([O-])cc1	O=C(N[O-])c1ccc([O-])cc1	mol8659	O=C(NO)c1ccc(O)cc1
9.63000011444092	QSARToolbox	-1	-2	CN1C(=O)NC(=O)[C@H]1CC(=O)[O-],CN1C(=O)[N-]C(=O)[C@H]1CC(=O)O	CN1C(=O)[N-]C(=O)[C@H]1CC(=O)[O-]	mol34336	CN1C(=O)NC(=O)C1CC(=O)O
11.1000003814697	QSARToolbox	0	-1	COc1cccc(O[C@@](O)(CBr)c2ccccc2)c1	COc1cccc(O[C@@]([O-])(CBr)c2ccccc2)c1	mol34181	COc1cccc(OC(O)(CBr)c2ccccc2)c1
11.1199998855591	QSARToolbox	0	-1	COc1cccc(O[C@@](O)(CBr)c2ccccc2)c1	COc1cccc(O[C@@]([O-])(CBr)c2ccccc2)c1	mol34181	COc1cccc(OC(O)(CBr)c2ccccc2)c1
3.64000010490417	QSARToolbox	0	-1	COP(=O)(OC)c1ccc(C(=O)O)cc1	COP(=O)(OC)c1ccc(C(=O)[O-])cc1	mol11056	COP(=O)(OC)c1ccc(C(=O)O)cc1
3.64	AttenGpKa training set	0	-1	COP(=O)(OC)c1ccc(C(=O)O)cc1	COP(=O)(OC)c1ccc(C(=O)[O-])cc1	mol11056	COP(=O)(OC)c1ccc(C(=O)O)cc1
4.32000017166138	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])c2cccccc1-2	O=C([O-])c1cc([N+](=O)[O-])c2cccccc1-2	mol34348	O=C(O)c1cc([N+](=O)[O-])c2cccccc1-2
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)(C)OC(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol38518	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C(O)c1c(F)cc(F)cc1F	O=C([O-])c1c(F)cc(F)cc1F	mol38519	O=C(O)c1c(F)cc(F)cc1F
2.25	QSARToolbox	0	-1	CC(C)COC(=S)S	CC(C)COC(=S)[S-]	mol9445	CC(C)COC(=S)S
4.40000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Cl)cc(Cl)c1O	O=[N+]([O-])c1cc(Cl)cc(Cl)c1[O-]	mol30654	O=[N+]([O-])c1cc(Cl)cc(Cl)c1O
6.90000009536743	QSARToolbox	0	-1	CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O	CCn1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nc1=O	mol38520	CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
11.1000003814697	QSARToolbox	0	-1	O[C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	[O-][C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	mol34182	OC(CBr)(Oc1ccc(Cl)cc1)c1ccccc1
11.0699996948242	QSARToolbox	0	-1	O[C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	[O-][C@](CBr)(Oc1ccc(Cl)cc1)c1ccccc1	mol34182	OC(CBr)(Oc1ccc(Cl)cc1)c1ccccc1
9.60000038146973	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1cccc(Cl)c1	O=C(c1ccccc1)N([O-])c1cccc(Cl)c1	mol31460	O=C(c1ccccc1)N(O)c1cccc(Cl)c1
9.46000003814697	QSARToolbox	0	-1	O=C(c1ccccc1)N(O)c1cccc(Cl)c1	O=C(c1ccccc1)N([O-])c1cccc(Cl)c1	mol31460	O=C(c1ccccc1)N(O)c1cccc(Cl)c1
3.40000009536743	QSARToolbox	1	0	N[C@H](CCC(=[OH+])NNc1ccc(CO)cc1)C(=O)O,N[C@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=[OH+],N[C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)O,N[C@H](CCC(=O)NNc1ccc(C[OH2+])cc1)C(=O)O,[NH3+][C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)[O-],[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O	N[C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)[O-],[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-],N[C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O	mol38521	NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O
12.2200002670288	QSARToolbox	0	-1	OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	[O-][C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O,[O-]C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1[C@H](O)[C@H](CO)O[C@@H]1O,[O-][C@H]1[C@@H](O)[C@@H](O)O[C@H]1CO	mol38522	OCC1OC(O)C(O)C1O
7.90000009536743	QSARToolbox	0	-1	O=C(CS)OCCS,[OH+]=C(C[S-])OCCS,[OH+]=C(CS)OCC[S-]	O=C(C[S-])OCCS,[OH+]=C(C[S-])OCC[S-],O=C(CS)OCC[S-]	mol34417	O=C(CS)OCCS
2.86999988555908	QSARToolbox	-1	-2	CC(O)(P(=O)([O-])O)P(=O)(O)O	CC(O)(P(=O)([O-])O)P(=O)([O-])O,CC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
1.35000002384186	QSARToolbox	0	-1	CC(O)(P(=O)(O)O)P(=O)(O)O	CC(O)(P(=O)([O-])O)P(=O)(O)O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
7.03000020980835	QSARToolbox	-2	-3	CC(O)(P(=O)([O-])O)P(=O)([O-])O,CC(O)(P(=O)([O-])[O-])P(=O)(O)O	CC(O)(P(=O)([O-])[O-])P(=O)([O-])O	mol8965	CC(O)(P(=O)(O)O)P(=O)(O)O
3.77999997138977	QSARToolbox	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
4.15000009536743	QSARToolbox	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
4.12	AttenGpKa training set	-1	-2	O=C(O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])c1cccc(S(=O)(=O)O)c1	O=C([O-])c1cccc(S(=O)(=O)[O-])c1	mol22867	O=C(O)c1cccc(S(=O)(=O)O)c1
3.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	mol38523	NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
7.94999980926514	QSARToolbox	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1
7.95	AttenGpKa training set	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1
11.05	AttenGpKa training set	0	-1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	[S-]CCN1CCCCC1	mol24535	SCCN1CCCCC1
7.78999996185303	QSARToolbox	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
7.67999982833862	QSARToolbox	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
7.8	AttenGpKa training set	0	-1	C=CCC1([C@H](C)CC)C(=O)NC(=O)NC1=O	C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	mol29610	C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
5.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccnc1S,OC(=[OH+])c1cccnc1[S-],O=C([O-])c1ccc[nH+]c1S	O=C([O-])c1cccnc1S,O=C(O)c1cccnc1[S-]	mol34414	O=C(O)c1cccnc1S
3.5	QSARToolbox	0	-1	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])c([O-])c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]	mol34362	Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]
4.19999980926514	QSARToolbox	0	-1	CN1C(=O)C(CCCc2ccccc2)C(=O)N(C)C1=O	Cn1c(=O)[c-](CCCc2ccccc2)c(=O)n(C)c1=O	mol34129	CN1C(=O)C(CCCc2ccccc2)C(=O)N(C)C1=O
5.44999980926514	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+][C@H]1CCCC[C@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@H]1O	O=S(=O)([O-])CN[C@H]1CCCC[C@H]1O,O=S(=O)(O)CN[C@H]1CCCC[C@H]1[O-]	mol38524	O=S(=O)(O)CNC1CCCCC1O
8.10000038146973	QSARToolbox	0	-1	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]	[N-]=C(NC(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-]C(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NC(=O)c1ccccc1	mol28071	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]
8.1	AttenGpKa training set	0	-1	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]	[N-]=C(NC(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-]C(=O)c1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NC(=O)c1ccccc1	mol28071	N=C(NC(=O)c1ccccc1)N[N+](=O)[O-]
7.25	QSARToolbox	0	-1	COC(=O)C(C#[NH+])=Cc1ccc([O-])cc1,COC(=O)C(C#N)=Cc1ccc(O)cc1	COC(=O)C(C#N)=Cc1ccc([O-])cc1	mol38525	COC(=O)C(C#N)=Cc1ccc(O)cc1
1.50999999046326	QSARToolbox	1	0	C[C@]1(P(O)(O)=[OH+])CCC(=O)N1,C[C@]1(P(=O)(O)O)CCC(=[OH+])N1	C[C@]1(P(=O)(O)O)CCC(=O)N1	mol34161	CC1(P(=O)(O)O)CCC(=O)N1
9.14999961853027	QSARToolbox	1	0	C[N+](C)(C)CC(=O)NN=CCc1ccccc1	C[N+](C)(C)CC(=O)[N-]N=CCc1ccccc1,C[N+](C)(C)CC(=O)NN=C[CH-]c1ccccc1	mol34302	C[N+](C)(C)CC(=O)NN=CCc1ccccc1
2.25	QSARToolbox	0	-1	CC(C)(O)CCOP(=O)(O)O	CC(C)([O-])CCOP(=O)(O)O,CC(C)(O)CCOP(=O)([O-])O	mol34354	CC(C)(O)CCOP(=O)(O)O
3.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)O,CNCC(=[OH+])N[C@@H](CC(C)C)C(=O)O,CNCC(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CNCC(=O)N[C@@H](CC(C)C)C(=O)O,C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	mol38526	CNCC(=O)NC(CC(C)C)C(=O)O
7.15000009536743	QSARToolbox	-1	-2	Cc1ccc(Br)c(P(=O)([O-])O)c1	Cc1ccc(Br)c(P(=O)([O-])[O-])c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
1.80999994277954	QSARToolbox	0	-1	Cc1ccc(Br)c(P(=O)(O)O)c1	Cc1ccc(Br)c(P(=O)([O-])O)c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
7.15	AttenGpKa training set	-1	-2	Cc1ccc(Br)c(P(=O)([O-])O)c1	Cc1ccc(Br)c(P(=O)([O-])[O-])c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
1.81	AttenGpKa training set	0	-1	Cc1ccc(Br)c(P(=O)(O)O)c1	Cc1ccc(Br)c(P(=O)([O-])O)c1	mol29018	Cc1ccc(Br)c(P(=O)(O)O)c1
1.94000005722046	QSARToolbox	0	-1	CCCC[P@@](=O)(O)OCC	CCCC[P@@](=O)([O-])OCC,CCC[CH-][P@@](=O)(O)OCC	mol34149	CCCCP(=O)(O)OCC
4.34999990463257	QSARToolbox	0	-1	C=C(C(=O)O)c1ccccc1	C=C(C(=O)[O-])c1ccccc1	mol23271	C=C(C(=O)O)c1ccccc1
4.44	AttenGpKa training set	0	-1	C=C(C(=O)O)c1ccccc1	C=C(C(=O)[O-])c1ccccc1	mol23271	C=C(C(=O)O)c1ccccc1
2.38000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1S(=O)(=O)CCl	O=C([O-])c1ccccc1S(=O)(=O)CCl,O=C(O)c1ccccc1S(=O)(=O)[CH-]Cl	mol34160	O=C(O)c1ccccc1S(=O)(=O)CCl
2.76999998092651	QSARToolbox	0	-1	Cc1nn(-c2ccccc2)c([S-])c1C=[OH+],Cc1[nH+]n(-c2ccccc2)c([S-])c1C=O,Cc1nn(-c2ccccc2)c(S)c1C=O	Cc1nn(-c2ccccc2)c([S-])c1C=O	mol34326	Cc1nn(-c2ccccc2)c(S)c1C=O
3.65000009536743	QSARToolbox	0	-1	O=P(O)(Oc1ccccc1Cl)Oc1ccccc1Cl	O=P([O-])(Oc1ccccc1Cl)Oc1ccccc1Cl	mol34356	O=P(O)(Oc1ccccc1Cl)Oc1ccccc1Cl
2.69000005722046	QSARToolbox	0	-1	CC(C)P(CC(=O)O)CC(=O)O	CC(C)P(CC(=O)[O-])CC(=O)O	mol34167	CC(C)P(CC(=O)O)CC(=O)O
1.29999995231628	QSARToolbox	0	-1	CC(C)P(CC(=O)O)CC(=O)O	CC(C)P(CC(=O)[O-])CC(=O)O	mol34167	CC(C)P(CC(=O)O)CC(=O)O
11.0	QSARToolbox	0	-1	O[C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	[O-][C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	mol34183	OC(CBr)(Oc1cccc(Cl)c1)c1ccccc1
10.9899997711182	QSARToolbox	0	-1	O[C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	[O-][C@](CBr)(Oc1cccc(Cl)c1)c1ccccc1	mol34183	OC(CBr)(Oc1cccc(Cl)c1)c1ccccc1
8.69999980926514	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)O	[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc([O-])c(I)c1)C(=O)O	mol38527	NC(Cc1ccc(O)c(I)c1)C(=O)O
2.20000004768372	QSARToolbox	1	0	N[C@H](Cc1ccc(O)c(I)c1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)O	[NH3+][C@H](Cc1ccc(O)c(I)c1)C(=O)[O-],N[C@H](Cc1ccc(O)c(I)c1)C(=O)O,[NH3+][C@H](Cc1ccc([O-])c(I)c1)C(=O)O	mol38527	NC(Cc1ccc(O)c(I)c1)C(=O)O
2.91000008583069	QSARToolbox	-1	-2	COc1c(C(=O)[O-])cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22842	COc1c(C(=O)O)cccc1C(=O)O
4.32	AttenGpKa training set	0	-1	COc1c(C(=O)O)cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)O	mol22842	COc1c(C(=O)O)cccc1C(=O)O
2.91	AttenGpKa training set	-1	-2	COc1c(C(=O)[O-])cccc1C(=O)O	COc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22842	COc1c(C(=O)O)cccc1C(=O)O
6.73999977111816	QSARToolbox	-1	-2	O=[N+]([O-])c1ccccc1P(=O)([O-])O	O=[N+]([O-])c1ccccc1P(=O)([O-])[O-]	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
1.45000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1P(=O)(O)O	O=[N+]([O-])c1ccccc1P(=O)([O-])O	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
1.365	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1P(=O)(O)O	O=[N+]([O-])c1ccccc1P(=O)([O-])O	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
6.895	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccccc1P(=O)([O-])O	O=[N+]([O-])c1ccccc1P(=O)([O-])[O-]	mol28975	O=[N+]([O-])c1ccccc1P(=O)(O)O
8.47999954223633	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccccc1,O=C([O-])CCCCCNS(=O)(=O)c1ccccc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1	mol33986	O=C(O)CCCCCNS(=O)(=O)c1ccccc1
4.23999977111816	QSARToolbox	0	-1	CC(C)(C)Oc1ccccc1C(=O)O	CC(C)(C)Oc1ccccc1C(=O)[O-]	mol38528	CC(C)(C)Oc1ccccc1C(=O)O
4.11999988555908	QSARToolbox	0	-1	C[C@]12C[C@](C(=O)O)(C1)C2	C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22233	CC12CC(C(=O)O)(C1)C2
4.12	AttenGpKa training set	0	-1	C[C@]12C[C@](C(=O)O)(C1)C2	C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22233	CC12CC(C(=O)O)(C1)C2
7.05999994277954	QSARToolbox	-1	-2	CCS[CH-]P(=O)(O)O,CCSCP(=O)([O-])O	CCS[CH-]P(=O)([O-])O,CCSCP(=O)([O-])[O-]	mol34118	CCSCP(=O)(O)O
11.3000001907349	QSARToolbox	0	-1	CC(C)(C)CC(C)(C)S	CC(C)(C)CC(C)(C)[S-]	mol38529	CC(C)(C)CC(C)(C)S
1.88999998569489	QSARToolbox	0	-1	O=S(=O)(O)c1ccc(Br)cc1	O=S(=O)([O-])c1ccc(Br)cc1	mol14130	O=S(=O)(O)c1ccc(Br)cc1
5.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(CS(=O)(=O)C(F)(F)F)cc1	O=C(O)c1ccc([CH-]S(=O)(=O)C(F)(F)F)cc1,O=C([O-])c1ccc(CS(=O)(=O)C(F)(F)F)cc1	mol34223	O=C(O)c1ccc(CS(=O)(=O)C(F)(F)F)cc1
2.29999995231628	QSARToolbox	1	0	[NH3+][C@H](C(=O)O)C(F)(F)F,N[C@H](C(O)=[OH+])C(F)(F)F	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
5.59999990463257	QSARToolbox	0	-1	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	N[C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
5.3	AttenGpKa training set	0	-1	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	N[C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
1.2	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)C(F)(F)F,N[C@H](C(O)=[OH+])C(F)(F)F	N[C@H](C(=O)O)C(F)(F)F,[NH3+][C@H](C(=O)[O-])C(F)(F)F	mol29315	NC(C(=O)O)C(F)(F)F
3.49000000953674	QSARToolbox	1	0	N[C@H](CCC(=[OH+])OCc1ccccc1)C(=O)O,[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)O,N[C@H](CCC(=O)OCc1ccccc1)C(O)=[OH+]	[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)[O-],N[C@H](CCC(=O)OCc1ccccc1)C(=O)O	mol38530	NC(CCC(=O)OCc1ccccc1)C(=O)O
8.51000022888184	QSARToolbox	0	-1	COC(=O)C=Cc1ccc(O)cc1	COC(=O)C=Cc1ccc([O-])cc1	mol38531	COC(=O)C=Cc1ccc(O)cc1
1.69000005722046	QSARToolbox	2	1	Cn1c[nH+]c(C[C@H](N)C(O)=[OH+])c1,Cn1cnc(C[C@H]([NH3+])C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)O)c1	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	mol38532	Cn1cnc(CC(N)C(=O)O)c1
2.98000001907349	QSARToolbox	1	0	NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(O)=[OH+],NCC(=[OH+])NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](CS)C(O)=[OH+],NCC(=[OH+])NCC(=O)N[C@@H](CS)C(=O)O	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol38533	NCC(=O)NCC(=O)NC(CS)C(=O)O
9.51000022888184	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]O,ON=Cc1ccccc1O	[O-]c1ccccc1C=NO,[O-]N=Cc1ccccc1O	mol10136	ON=Cc1ccccc1O
9.19999980926514	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]O,ON=Cc1ccccc1O	[O-]c1ccccc1C=NO,[O-]N=Cc1ccccc1O	mol10136	ON=Cc1ccccc1O
13.1000003814697	QSARToolbox	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
13.1400003433228	QSARToolbox	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
13.14	AttenGpKa training set	-1	-2	O=C([N-]CO)c1ccccc1Cl,O=C(NC[O-])c1ccccc1Cl	O=C([N-]C[O-])c1ccccc1Cl	mol27227	O=C(NCO)c1ccccc1Cl
2.08999991416931	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.32999992370605	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.5	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
5.01999998092651	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
5.01000022888184	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
2.63000011444092	QSARToolbox	2	1	C[NH+](C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(O)=[OH+])cc1	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
4.84000015258789	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
4.98000001907349	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)O)cc1	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,CN(C)c1ccc(N=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc([NH+]=Nc2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(N=Nc2ccccc2C(=O)[O-])cc1	mol33840	CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
12.0	QSARToolbox	0	-1	O=C(NCCCCO)C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCCO,O=C(NCCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCCO	O=C(NCCCC[O-])C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCCO)C(=S)[N-]CCCCO,O=C(NCCCCO)C(=S)NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCC[O-],O=C([N-]CCCC[O-])C(=[SH+])NCCCCO,O=C([N-]CCCCO)C(=S)NCCCCO	mol34342	O=C(NCCCCO)C(=S)NCCCCO
12.0200004577637	QSARToolbox	0	-1	O=C(NCCCCO)C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCCO,O=C(NCCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCCO	O=C(NCCCC[O-])C(=S)NCCCCO,O=C([N-]CCCCO)C(=[SH+])NCCCC[O-],O=C(NCCCCO)C(=S)[N-]CCCCO,O=C(NCCCCO)C(=S)NCCCC[O-],O=C(NCCCC[O-])C(=[SH+])NCCCC[O-],O=C([N-]CCCC[O-])C(=[SH+])NCCCCO,O=C([N-]CCCCO)C(=S)NCCCCO	mol34342	O=C(NCCCCO)C(=S)NCCCCO
7.46000003814697	QSARToolbox	0	-1	[O-]c1ccc(C=Nc2nccc[nH+]2)cc1,[O-]c1ccc(C=[NH+]c2ncccn2)cc1,Oc1ccc(C=Nc2ncccn2)cc1	[O-]c1ccc(C=Nc2ncccn2)cc1	mol34169	Oc1ccc(C=Nc2ncccn2)cc1
6.07000017166138	QSARToolbox	0	-1	Cc1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)O)c21	Cc1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)[O-])c21	mol34367	Cc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
5.90000009536743	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
5.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
8.54	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
5.6	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc(O)c1-2	O=[N+]([O-])c1ccc([O-])c2c1-c1c([N+](=O)[O-])ccc([O-])c1-2	mol30854	O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
8.69999980926514	QSARToolbox	-1	-2	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	C[Si](C)(C)CP(=O)([O-])[O-],C[Si](C)(C)[CH-]P(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
3.22000002861023	QSARToolbox	0	-1	C[Si](C)(C)CP(=O)(O)O	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
3.22	AttenGpKa training set	0	-1	C[Si](C)(C)CP(=O)(O)O	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
8.7	AttenGpKa training set	-1	-2	C[Si](C)(C)[CH-]P(=O)(O)O,C[Si](C)(C)CP(=O)([O-])O	C[Si](C)(C)CP(=O)([O-])[O-],C[Si](C)(C)[CH-]P(=O)([O-])O	mol28910	C[Si](C)(C)CP(=O)(O)O
3.11999988555908	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
10.8500003814697	QSARToolbox	-1	-2	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.51000022888184	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.42000007629395	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
8.34000015258789	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O	mol34791	CC(N)C(=O)NC(C)C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C@@H]1O	O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@@H]([O-])[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@@H]([O-])[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O,O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C-]1O	mol38534	O=C1OC(C(O)C(=O)O)C(O)C1O
3.90000009536743	QSARToolbox	0	-1	O=NN(O)c1cccc2ccccc12	O=NN([O-])c1cccc2ccccc12	mol24810	O=NN(O)c1cccc2ccccc12
3.91	AttenGpKa training set	0	-1	O=NN(O)c1cccc2ccccc12	O=NN([O-])c1cccc2ccccc12	mol24810	O=NN(O)c1cccc2ccccc12
4.09999990463257	QSARToolbox	0	-1	COc1cc(C(=O)O)cs1	COc1cc(C(=O)[O-])cs1	mol34126	COc1cc(C(=O)O)cs1
3.45000004768372	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
8.4	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	CC(C)C[C@H](N)C(=O)[N-][C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol29460	CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O
7.98999977111816	QSARToolbox	1	0	CCNCC(=O)N[NH3+],CC[NH2+]CC(=O)NN,CCNCC(=[OH+])NN	CCNCC(=O)NN	mol38535	CCNCC(=O)NN
1.82000005245209	QSARToolbox	0	-1	CCC[C@@H](C)OP(=O)(O)O	CCC[C@@H](C)OP(=O)([O-])O	mol34113	CCCC(C)OP(=O)(O)O
6.03999996185303	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2ccccc21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2ccccc21	mol34363	O=C(O)c1cccc2c1C1CCC2c2ccccc21
2.21000003814697	QSARToolbox	1	0	O=C([O-])C([NH2+]CC[NH2+]C(C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NCCNC(C(=O)O)C(O)=[OH+])C(=O)O,O=C(O)C(NCC[NH2+]C(C(=O)O)C(=O)O)C(=O)O	O=C([O-])C([NH2+]CC[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C([NH2+]CC[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-],O=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NCC[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C(NCC[NH2+]C(C(=O)O)C(=O)O)C(=O)O	mol34355	O=C(O)C(NCCNC(C(=O)O)C(=O)O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	Cc1ccc(-c2nnn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nn(CC(=O)[O-])n[nH+]2)cc1	Cc1ccc(-c2nnn(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nnn([CH-]C(=O)O)n2)cc1	mol25984	Cc1ccc(-c2nnn(CC(=O)O)n2)cc1
-3.74	AttenGpKa training set	1	0	Cc1ccc(-c2nn(CC(=O)[O-])[nH+][nH+]2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)O)n2)cc1,Cc1ccc(-c2nnn(CC(O)=[OH+])n2)cc1,Cc1ccc(-c2nnn(CC(=O)O)[nH+]2)cc1,Cc1ccc(-c2[nH+]nn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nn(CC(=O)O)n[nH+]2)cc1	Cc1ccc(-c2nnn(CC(=O)[O-])[nH+]2)cc1,Cc1ccc(-c2nnn(CC(=O)O)n2)cc1,Cc1ccc(-c2n[nH+]n(CC(=O)[O-])n2)cc1,Cc1ccc(-c2nn(CC(=O)[O-])n[nH+]2)cc1	mol25984	Cc1ccc(-c2nnn(CC(=O)O)n2)cc1
6.92999982833862	QSARToolbox	0	-1	CCc1ccc([C@H](C)C(=O)O)cc1	CCc1ccc([C@H](C)C(=O)[O-])cc1	mol23332	CCc1ccc(C(C)C(=O)O)cc1
1.95000004768372	QSARToolbox	0	-1	CCO[P@](=O)(O)C(C)C	CCO[P@](=O)(O)[C-](C)C,CCO[P@](=O)([O-])C(C)C	mol35895	CCOP(=O)(O)C(C)C
3.38000011444092	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)c1Cl	O=C([O-])c1cccc(C(=O)[O-])c1Cl	mol34075	O=C(O)c1cccc(C(=O)O)c1Cl
2.84999990463257	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol38536	NCCCCC(N)C(=O)NC(CCCCN)C(=O)O
3.00999999046326	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol38536	NCCCCC(N)C(=O)NC(CCCCN)C(=O)O
4.63000011444092	QSARToolbox	-1	-2	O=C([O-])CN(CCC(=O)O)[N+](=O)[O-],O=C([O-])CC[NH+](CC(=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC(=O)O)[N+](=O)[O-]	O=C([O-])CCN(CC(=O)[O-])[N+](=O)[O-]	mol33959	O=C(O)CCN(CC(=O)O)[N+](=O)[O-]
4.94999980926514	QSARToolbox	0	-1	O=C(O)Cc1cc(CC(=O)O)cc(CC(=O)O)c1	O=C(O)[CH-]c1cc(CC(=O)O)cc(CC(=O)O)c1,O=C([O-])Cc1cc(CC(=O)O)cc(CC(=O)O)c1	mol34277	O=C(O)Cc1cc(CC(=O)O)cc(CC(=O)O)c1
11.1999998092651	QSARToolbox	0	-1	CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)C(C)=O	CCOC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O,[CH2-]C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)OCC	mol34443	CCOC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
11.2299995422363	QSARToolbox	0	-1	CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)C(C)=O	CCOC(=O)[C-](Cc1ccc(C#N)cc1)C(C)=O,[CH2-]C(=O)[C@H](Cc1ccc(C#N)cc1)C(=O)OCC	mol34443	CCOC(=O)C(Cc1ccc(C#N)cc1)C(C)=O
2.34999990463257	QSARToolbox	0	-1	C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,C[NH+](C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
5.8899998664856	QSARToolbox	-1	-2	C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC([O-])(P(=O)(O)O)P(=O)(O)O	C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
10.8000001907349	QSARToolbox	-3	-4	CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
9.69999980926514	QSARToolbox	-2	-3	C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CN(C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O	CN(C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,C[NH+](C)CCC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,CN(C)CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33988	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
4.57000017166138	QSARToolbox	0	-1	CC(=O)Nc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	CC(=O)Nc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1,CC(=O)[N-]c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1	mol38537	CC(=O)Nc1ccc(C2CC2C(=O)O)cc1
1.77999997138977	QSARToolbox	0	-1	O=C(O)C=C(Cl)C(=O)O	O=C(O)C=C(Cl)C(=O)[O-],O=C([O-])C=C(Cl)C(=O)O	mol38538	O=C(O)C=C(Cl)C(=O)O
1.72000002861023	QSARToolbox	0	-1	O=C(O)C=C(Cl)C(=O)O	O=C(O)C=C(Cl)C(=O)[O-],O=C([O-])C=C(Cl)C(=O)O	mol38538	O=C(O)C=C(Cl)C(=O)O
4.44000005722046	QSARToolbox	0	-1	O=C(O)CCC(=O)c1ccc(F)cc1	O=C([O-])CCC(=O)c1ccc(F)cc1	mol23422	O=C(O)CCC(=O)c1ccc(F)cc1
4.44	AttenGpKa training set	0	-1	O=C(O)CCC(=O)c1ccc(F)cc1	O=C([O-])CCC(=O)c1ccc(F)cc1	mol23422	O=C(O)CCC(=O)c1ccc(F)cc1
8.38000011444092	QSARToolbox	0	-1	COC(=O)c1ccc(NS(N)(=O)=O)cc1	COC(=O)c1ccc([N-]S(N)(=O)=O)cc1,COC(=O)c1ccc(NS([NH-])(=O)=O)cc1	mol34174	COC(=O)c1ccc(NS(N)(=O)=O)cc1
3.80999994277954	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@H]1C(=O)O,C[C@]1(C(=O)O)C[C@H]1C(=O)[O-]	mol38539	CC1(C(=O)O)CC1C(=O)O
2.61999988555908	QSARToolbox	0	-1	[NH+]#CC(=Cc1ccc(O)cc1)C(=O)[O-],[NH+]#CC(=Cc1ccc([O-])cc1)C(=O)O,N#CC(=Cc1ccc(O)cc1)C(=O)O	N#CC(=Cc1ccc(O)cc1)C(=O)[O-],[NH+]#CC(=Cc1ccc([O-])cc1)C(=O)[O-],N#CC(=Cc1ccc([O-])cc1)C(=O)O	mol38540	N#CC(=Cc1ccc(O)cc1)C(=O)O
9.30000019073486	QSARToolbox	0	-1	CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O	CC[C@@H](C)n1c(=O)[n-]c(C)c(Br)c1=O	mol38541	CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
6.42000007629395	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(N=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)(O)c1ccc([NH+]=Nc2ccc([O-])cc2[O-])cc1	O=S(=O)([O-])c1ccc(N=[NH+]c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(N=Nc2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(N=Nc2ccc([O-])cc2[O-])cc1	mol34047	O=S(=O)(O)c1ccc(N=Nc2ccc(O)cc2O)cc1
3.29999995231628	QSARToolbox	0	-1	CO[P@@](C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)O	[CH2-][P@@](=O)(OC)C(C)(C)C(=O)C(C)(C)C(=O)O,CO[P@@](C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)[O-]	mol34351	COP(C)(=O)C(C)(C)C(=O)C(C)(C)C(=O)O
4.19999980926514	QSARToolbox	0	-1	COc1ccc(Sc2ccc([NH3+])cc2C(=O)[O-])cc1,COc1ccc(Sc2ccc(N)cc2C(=O)O)cc1	COc1ccc(Sc2ccc(N)cc2C(=O)[O-])cc1	mol34125	COc1ccc(Sc2ccc(N)cc2C(=O)O)cc1
2.52999997138977	QSARToolbox	0	-1	CC(C(=O)O)=C(C)C(=O)O	CC(C(=O)[O-])=C(C)C(=O)O	mol38542	CC(C(=O)O)=C(C)C(=O)O
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Br)cc1	CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Br)cc1	mol34331	CCCCP(=O)(CCCC)C(O)c1ccc(Br)cc1
13.3299999237061	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Br)cc1	CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(Br)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Br)cc1	mol34331	CCCCP(=O)(CCCC)C(O)c1ccc(Br)cc1
2.29999995231628	QSARToolbox	1	0	[NH3+]C(CC(=O)O)CC(=O)O,NC(CC(=O)O)CC(O)=[OH+]	[NH3+]C(CC(=O)[O-])CC(=O)O,NC(CC(=O)O)CC(=O)O	mol33895	NC(CC(=O)O)CC(=O)O
2.25999999046326	QSARToolbox	1	0	ON=[NH+]c1ccc(Br)cc1	ON=Nc1ccc(Br)cc1	mol34358	ON=Nc1ccc(Br)cc1
6.8899998664856	QSARToolbox	-1	-2	O=C([N-]O)c1cc([N+](=O)[O-])ccc1O,O=C(NO)c1cc([N+](=O)[O-])ccc1[O-],O=C(N[O-])c1cc([N+](=O)[O-])ccc1O	O=C(N[O-])c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]O)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-][O-])c1cc([N+](=O)[O-])ccc1O	mol31437	O=C(NO)c1cc([N+](=O)[O-])ccc1O
6.89	AttenGpKa training set	-1	-2	O=C([N-]O)c1cc([N+](=O)[O-])ccc1O,O=C(NO)c1cc([N+](=O)[O-])ccc1[O-],O=C(N[O-])c1cc([N+](=O)[O-])ccc1O	O=C(N[O-])c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]O)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-][O-])c1cc([N+](=O)[O-])ccc1O	mol31437	O=C(NO)c1cc([N+](=O)[O-])ccc1O
3.83999991416931	QSARToolbox	0	-1	O=C(O)c1csc(I)c1	O=C([O-])c1csc(I)c1	mol34310	O=C(O)c1csc(I)c1
4.67999982833862	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.71000003814697	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.59999990463257	QSARToolbox	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
4.4	AttenGpKa training set	0	-1	CN1C(=O)CC(=O)N(C)C1=O	Cn1c(=O)[cH-]c(=O)n(C)c1=O	mol29516	CN1C(=O)CC(=O)N(C)C1=O
1.0	QSARToolbox	0	-1	O=C(O)c1cccc(P(=O)(O)O)n1,O=C(O)c1cccc(P(=O)([O-])O)[nH+]1,O=C([O-])c1cccc(P(=O)(O)O)[nH+]1	O=C(O)c1cccc(P(=O)([O-])O)n1,O=C(O)c1cccc(P(=O)([O-])[O-])[nH+]1,O=C([O-])c1cccc(P(=O)([O-])O)[nH+]1,O=C([O-])c1cccc(P(=O)(O)O)n1	mol34184	O=C(O)c1cccc(P(=O)(O)O)n1
7.01000022888184	QSARToolbox	-2	-3	O=C(O)c1cccc(P(=O)([O-])[O-])n1,O=C([O-])c1cccc(P(=O)([O-])O)n1,O=C([O-])c1cccc(P(=O)([O-])[O-])[nH+]1	O=C([O-])c1cccc(P(=O)([O-])[O-])n1	mol34184	O=C(O)c1cccc(P(=O)(O)O)n1
3.59999990463257	QSARToolbox	0	-1	Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,Nc1c(Cl)c(Cl)[nH+]c(C(=O)[O-])c1Cl,[NH3+]c1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl	Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl,[NH-]c1c(Cl)c(Cl)nc(C(=O)O)c1Cl	mol38543	Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
4.94000005722046	QSARToolbox	0	-1	CC(C)C1C(=O)NC(=O)NC1=O	CC(C)C1C(=O)[N-]C(=O)NC1=O,CC(C)[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol34243	CC(C)C1C(=O)NC(=O)NC1=O
7.6399998664856	QSARToolbox	0	-1	OC(O)(C(F)F)C(F)(F)F	[O-]C(O)(C(F)F)C(F)(F)F	mol31182	OC(O)(C(F)F)C(F)(F)F
7.67	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)(F)F	[O-]C(O)(C(F)F)C(F)(F)F	mol31182	OC(O)(C(F)F)C(F)(F)F
6.65000009536743	QSARToolbox	1	0	SCC[NH+]1CCOCC1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	mol24536	SCCN1CCOCC1
6.65	AttenGpKa training set	1	0	SCC[NH+]1CCOCC1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	mol24536	SCCN1CCOCC1
9.8	AttenGpKa training set	0	-1	SCCN1CCOCC1,[S-]CC[NH+]1CCOCC1	[S-]CCN1CCOCC1	mol24536	SCCN1CCOCC1
2.74000000953674	QSARToolbox	0	-1	CCCCCCCC[NH+](CC(=O)[O-])CC(=O)O,CCCCCCCCN(CC(=O)O)CC(=O)O	CCCCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol34435	CCCCCCCCN(CC(=O)O)CC(=O)O
1.39999997615814	QSARToolbox	1	0	O=P(O)(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCP(O)(O)=[OH+]	O=P([O-])(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCP(=O)(O)O	mol34204	O=P(O)(O)CNCP(=O)(O)O
5.51000022888184	QSARToolbox	-1	-2	O=P([O-])([O-])C[NH2+]CP(=O)(O)O,O=P(O)(O)[CH-]NCP(=O)(O)O,O=P([O-])(O)C[NH2+]CP(=O)([O-])O,O=P([O-])(O)CNCP(=O)(O)O	O=P([O-])([O-])CNCP(=O)(O)O,O=P([O-])(O)CNCP(=O)([O-])O,O=P([O-])([O-])C[NH2+]CP(=O)([O-])O,O=P(O)(O)[CH-]NCP(=O)([O-])O,O=P([O-])(O)[CH-]NCP(=O)(O)O,O=P(O)(O)[CH-]N[CH-]P(=O)(O)O	mol34204	O=P(O)(O)CNCP(=O)(O)O
9.22999954223633	QSARToolbox	0	-1	O=C1CN(Cc2ccccc2)C(=O)N1	O=C1CN(Cc2ccccc2)C(=O)[N-]1	mol38544	O=C1CN(Cc2ccccc2)C(=O)N1
2.57999992370605	QSARToolbox	0	-1	O=C(O)CC[N+](=O)[O-]	O=C([O-])CC[N+](=O)[O-]	mol22223	O=C(O)CC[N+](=O)[O-]
3.79	AttenGpKa training set	0	-1	O=C(O)CC[N+](=O)[O-]	O=C([O-])CC[N+](=O)[O-]	mol22223	O=C(O)CC[N+](=O)[O-]
12.8900003433228	QSARToolbox	0	-1	OCCC(Cl)Cl	[O-]CCC(Cl)Cl	mol38545	OCCC(Cl)Cl
12.6000003814697	QSARToolbox	0	-1	CCN(CC)C[C@H](O)C(F)(F)F	CCN(CC)C[C@H]([O-])C(F)(F)F	mol34214	CCN(CC)CC(O)C(F)(F)F
12.5600004196167	QSARToolbox	0	-1	CCN(CC)C[C@H](O)C(F)(F)F	CCN(CC)C[C@H]([O-])C(F)(F)F	mol34214	CCN(CC)CC(O)C(F)(F)F
4.21000003814697	QSARToolbox	0	-1	O=C(O)C=Cc1ccc(F)cc1	O=C([O-])C=Cc1ccc(F)cc1	mol38546	O=C(O)C=Cc1ccc(F)cc1
3.9300000667572	QSARToolbox	0	-1	CC(C)(CC(=O)O)C(=O)O	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	mol33813	CC(C)(CC(=O)O)C(=O)O
6.40000009536743	QSARToolbox	-1	-2	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	CC(C)(CC(=O)[O-])C(=O)[O-]	mol33813	CC(C)(CC(=O)O)C(=O)O
4.15000009536743	QSARToolbox	0	-1	CC(C)(CC(=O)O)C(=O)O	CC(C)(CC(=O)O)C(=O)[O-],CC(C)(CC(=O)[O-])C(=O)O	mol33813	CC(C)(CC(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	O=P(O)(O)CSc1ccccc1	O=P([O-])(O)CSc1ccccc1,O=P(O)(O)[CH-]Sc1ccccc1	mol38547	O=P(O)(O)CSc1ccccc1
9.0	QSARToolbox	-1	-2	O=P([O-])(O)CSc1ccccc1,O=P(O)(O)[CH-]Sc1ccccc1	O=P([O-])([O-])CSc1ccccc1,O=P([O-])(O)[CH-]Sc1ccccc1	mol38547	O=P(O)(O)CSc1ccccc1
5.19999980926514	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c3ccccc3)[C@@H]2SC1	mol38548	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
12.0	QSARToolbox	0	-1	O[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	mol34283	OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
11.9899997711182	QSARToolbox	0	-1	O[C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccc(Cl)cc1)C(Cl)(Cl)Cl	mol34283	OC(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
3.8199999332428	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
4.03000020980835	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.97000002861023	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
3.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccoc1	O=C([O-])c1ccoc1	mol12349	O=C(O)c1ccoc1
2.04999995231628	QSARToolbox	0	-1	O=P(O)(O)OCCOc1ccc(Cl)cc1Cl	O=P([O-])(O)OCCOc1ccc(Cl)cc1Cl	mol34308	O=P(O)(O)OCCOc1ccc(Cl)cc1Cl
8.94999980926514	QSARToolbox	0	-1	Oc1ccccc1C(F)(F)F	[O-]c1ccccc1C(F)(F)F	mol30552	Oc1ccccc1C(F)(F)F
9.86999988555908	QSARToolbox	0	-1	COC(=O)c1ccc(N(C)S(N)(=O)=O)cc1	COC(=O)c1ccc(N(C)S([NH-])(=O)=O)cc1	mol34173	COC(=O)c1ccc(N(C)S(N)(=O)=O)cc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol38549	O=C(O)C1CC(C(=O)O)CC(C(=O)O)C1
12.3000001907349	QSARToolbox	-1	-2	CCCC[N-]S(=O)(=O)NCCCC	CCCC[N-]S(=O)(=O)[N-]CCCC	mol34089	CCCCNS(=O)(=O)NCCCC
12.289999961853	QSARToolbox	-1	-2	CCCC[N-]S(=O)(=O)NCCCC	CCCC[N-]S(=O)(=O)[N-]CCCC	mol34089	CCCCNS(=O)(=O)NCCCC
3.82999992370605	QSARToolbox	0	-1	O=C(O)c1csc(F)c1	O=C([O-])c1csc(F)c1	mol34349	O=C(O)c1csc(F)c1
10.3999996185303	QSARToolbox	0	-1	CCOC(=O)NO	CCOC(=O)[N-]O,CCOC(=O)N[O-]	mol33812	CCOC(=O)NO
10.3500003814697	QSARToolbox	0	-1	CCOC(=O)NO	CCOC(=O)[N-]O,CCOC(=O)N[O-]	mol33812	CCOC(=O)NO
13.8999996185303	QSARToolbox	1	0	C[N+](C)(C)CCO	C[N+](C)(C)CC[O-]	mol31098	C[N+](C)(C)CCO
13.9	AttenGpKa training set	1	0	C[N+](C)(C)CCO	C[N+](C)(C)CC[O-]	mol31098	C[N+](C)(C)CCO
7.75	QSARToolbox	0	-1	C=C(Br)C[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O	C=C(Br)C[C@@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	mol34213	C=C(Br)CC1(C(C)C)C(=O)NC(=O)N(C)C1=O
8.05000019073486	QSARToolbox	0	-1	C=C(Br)C[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O	C=C(Br)C[C@@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	mol34213	C=C(Br)CC1(C(C)C)C(=O)NC(=O)N(C)C1=O
2.61999988555908	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1cccc([N+](=O)[O-])c1	O=C([O-])C[S@+]([O-])c1cccc([N+](=O)[O-])c1	mol23548	O=C(O)C[S+]([O-])c1cccc([N+](=O)[O-])c1
5.624	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1cccc([N+](=O)[O-])c1	O=C([O-])C[S@+]([O-])c1cccc([N+](=O)[O-])c1	mol23548	O=C(O)C[S+]([O-])c1cccc([N+](=O)[O-])c1
6.40000009536743	QSARToolbox	-2	-3	O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1O	O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1[O-],O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])O)[C@H]([O-])[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1[O-],O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H]([O-])[C@@H]1O,O=C1[N-]CC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,O=C1NCC=CN1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1[O-]	mol38550	O=C1NCC=CN1C1OC(COP(=O)(O)O)C(O)C1O
7.94000005722046	QSARToolbox	0	-1	O=S(=O)(O)CCCN1CCN(CCO)CC1,O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1,O=S(=O)([O-])CCC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CCCN1CCN(CCO)CC1	mol24664	O=S(=O)(O)CCCN1CCN(CCO)CC1
7.94	AttenGpKa training set	0	-1	O=S(=O)(O)CCCN1CCN(CCO)CC1,O=S(=O)([O-])CCCN1CC[NH+](CCO)CC1,O=S(=O)([O-])CCC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CCCN1CCN(CCO)CC1	mol24664	O=S(=O)(O)CCCN1CCN(CCO)CC1
1.86000001430511	QSARToolbox	0	-1	CCC[P@](=O)(O)OCC	CCC[P@](=O)([O-])OCC,CC[CH-][P@](=O)(O)OCC	mol34021	CCCP(=O)(O)OCC
1.97000002861023	QSARToolbox	0	-1	COc1cccc(C=CC(=O)C(=O)O)c1	COc1cccc(C=CC(=O)C(=O)[O-])c1	mol38551	COc1cccc(C=CC(=O)C(=O)O)c1
7.80000019073486	QSARToolbox	0	-1	CCc1cc(I)c(O)c(I)c1	CCc1cc(I)c([O-])c(I)c1	mol34163	CCc1cc(I)c(O)c(I)c1
5.21999979019165	QSARToolbox	0	-1	C[Si](C)(C)O[Si](C)(C)CC(=O)O	C[Si](C)(C)O[Si](C)(C)CC(=O)[O-]	mol22464	C[Si](C)(C)O[Si](C)(C)CC(=O)O
5.222	AttenGpKa training set	0	-1	C[Si](C)(C)O[Si](C)(C)CC(=O)O	C[Si](C)(C)O[Si](C)(C)CC(=O)[O-]	mol22464	C[Si](C)(C)O[Si](C)(C)CC(=O)O
3.02999997138977	QSARToolbox	0	-1	CC[C@@](NC(=O)NC)(C(=O)O)c1ccccc1	CC[C@@]([N-]C(=O)NC)(C(=O)O)c1ccccc1,CC[C@@](NC(=O)NC)(C(=O)[O-])c1ccccc1,CC[C@@](NC(=O)[N-]C)(C(=O)O)c1ccccc1	mol29377	CCC(NC(=O)NC)(C(=O)O)c1ccccc1
3.03	AttenGpKa training set	0	-1	CC[C@@](NC(=O)NC)(C(=O)O)c1ccccc1	CC[C@@]([N-]C(=O)NC)(C(=O)O)c1ccccc1,CC[C@@](NC(=O)NC)(C(=O)[O-])c1ccccc1,CC[C@@](NC(=O)[N-]C)(C(=O)O)c1ccccc1	mol29377	CCC(NC(=O)NC)(C(=O)O)c1ccccc1
11.6000003814697	QSARToolbox	0	-1	CC1(C)CCC[C@H](S(C)(=O)=O)C1=O	CC1(C)CCC[C-](S(C)(=O)=O)C1=O	mol34148	CC1(C)CCCC(S(C)(=O)=O)C1=O
11.6199998855591	QSARToolbox	0	-1	CC1(C)CCC[C@H](S(C)(=O)=O)C1=O	CC1(C)CCC[C-](S(C)(=O)=O)C1=O	mol34148	CC1(C)CCCC(S(C)(=O)=O)C1=O
1.95000004768372	QSARToolbox	0	-1	O=C(O)c1c(F)cccc1Cl	O=C([O-])c1c(F)cccc1Cl	mol22728	O=C(O)c1c(F)cccc1Cl
1.95	AttenGpKa training set	0	-1	O=C(O)c1c(F)cccc1Cl	O=C([O-])c1c(F)cccc1Cl	mol22728	O=C(O)c1c(F)cccc1Cl
4.88000011444092	QSARToolbox	0	-1	CCCCOC(=O)CCC(=O)O	CCCCOC(=O)CCC(=O)[O-]	mol34256	CCCCOC(=O)CCC(=O)O
3.57999992370605	QSARToolbox	0	-1	O=C(O)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1Cl,O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc([NH+]=Nc2ccc(O)cc2)cc1Cl,O=C(O)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1Cl,O=C([O-])c1ccc(N=[NH+]c2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1Cl	O=C([O-])c1ccc([NH+]=Nc2ccc([O-])cc2)cc1Cl,O=C(O)c1ccc(N=Nc2ccc([O-])cc2)cc1Cl,O=C([O-])c1ccc(N=Nc2ccc(O)cc2)cc1Cl,O=C([O-])c1ccc(N=[NH+]c2ccc([O-])cc2)cc1Cl	mol34122	O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1Cl
5.53999996185303	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1ccccc1C2	O=C([O-])c1cccc2c1Cc1ccccc1C2	mol22992	O=C(O)c1cccc2c1Cc1ccccc1C2
4.19000005722046	QSARToolbox	0	-1	O=C(O)Cc1cccc(C(F)(F)F)c1	O=C([O-])Cc1cccc(C(F)(F)F)c1	mol23438	O=C(O)Cc1cccc(C(F)(F)F)c1
4.19	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(C(F)(F)F)c1	O=C([O-])Cc1cccc(C(F)(F)F)c1	mol23438	O=C(O)Cc1cccc(C(F)(F)F)c1
3.07999992370605	QSARToolbox	0	-1	O=C(O)c1cc(I)cs1	O=C([O-])c1cc(I)cs1	mol34145	O=C(O)c1cc(I)cs1
3.38000011444092	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30676	COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.80000019073486	QSARToolbox	0	-1	CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O,CC[C@H](Cc1c(I)cc(I)c([NH3+])c1I)C(=O)[O-]	CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)[O-]	mol38552	CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
3.99000000953674	QSARToolbox	0	-1	O=C(O)Cc1ccc(C(F)(F)F)cc1	O=C([O-])Cc1ccc(C(F)(F)F)cc1	mol23439	O=C(O)Cc1ccc(C(F)(F)F)cc1
3.99	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(C(F)(F)F)cc1	O=C([O-])Cc1ccc(C(F)(F)F)cc1	mol23439	O=C(O)Cc1ccc(C(F)(F)F)cc1
2.61999988555908	QSARToolbox	0	-1	C=C(C)CCOP(=O)(O)O	C=C(C)CCOP(=O)([O-])O	mol34282	C=C(C)CCOP(=O)(O)O
9.60000038146973	QSARToolbox	0	-1	O=C(NO)c1ccccc1C(=O)NO	O=C(N[O-])c1ccccc1C(=O)NO,O=C([N-]O)c1ccccc1C(=O)NO	mol34346	O=C(NO)c1ccccc1C(=O)NO
0.680000007152557	QSARToolbox	0	-1	CCO[P@@](=O)(O)C[P@@](=O)(O)OCC	CCO[P@@](=O)([O-])C[P@@](=O)(O)OCC,CCO[P@@](=O)(O)[CH-][P@@](=O)(O)OCC	mol34115	CCOP(=O)(O)CP(=O)(O)OCC
16.3999996185303	QSARToolbox	0	-1	Cc1ccc2cc[nH]c2c1	Cc1ccc2cc[n-]c2c1	mol33843	Cc1ccc2cc[nH]c2c1
16.3799991607666	QSARToolbox	0	-1	Cc1ccc2cc[nH]c2c1	Cc1ccc2cc[n-]c2c1	mol33843	Cc1ccc2cc[nH]c2c1
4.90000009536743	QSARToolbox	0	-1	O=C(O)CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(C[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol34442	O=C(O)CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
8.14000034332275	QSARToolbox	0	-1	O=C(CC(=O)NO)NO	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	mol31397	O=C(CC(=O)NO)NO
8.14	AttenGpKa training set	0	-1	O=C(CC(=O)NO)NO	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	mol31397	O=C(CC(=O)NO)NO
9.63	AttenGpKa training set	-1	-2	O=C([CH-]C(=O)NO)NO,O=C(CC(=O)NO)[N-]O,O=C(CC(=O)NO)N[O-]	O=C([CH-]C(=O)NO)[N-]O,O=C([CH-]C(=O)NO)N[O-],O=C(CC(=O)[N-]O)[N-]O,O=C(CC(=O)N[O-])N[O-],O=C(CC(=O)N[O-])[N-]O,O=C(CC(=O)NO)[N-][O-]	mol31397	O=C(CC(=O)NO)NO
2.54999995231628	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)c1ccccc1	C[C-](C(=O)O)S(=O)(=O)c1ccccc1,C[C@H](C(=O)[O-])S(=O)(=O)c1ccccc1	mol34320	CC(C(=O)O)S(=O)(=O)c1ccccc1
2.46000003814697	QSARToolbox	0	-1	CCCCCN(CC(=O)O)CC(=O)O,CCCCC[NH+](CC(=O)[O-])CC(=O)O	CCCCCN(CC(=O)[O-])CC(=O)O,CCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol34434	CCCCCN(CC(=O)O)CC(=O)O
10.3000001907349	QSARToolbox	0	-1	CN(c1ccc(Br)cc1Br)S(N)(=O)=O	CN(c1ccc(Br)cc1Br)S([NH-])(=O)=O	mol34175	CN(c1ccc(Br)cc1Br)S(N)(=O)=O
10.2600002288818	QSARToolbox	0	-1	CN(c1ccc(Br)cc1Br)S(N)(=O)=O	CN(c1ccc(Br)cc1Br)S([NH-])(=O)=O	mol34175	CN(c1ccc(Br)cc1Br)S(N)(=O)=O
3.9300000667572	QSARToolbox	0	-1	C[NH+](C)c1cccc(S(=O)(=O)[O-])c1,CN(C)c1cccc(S(=O)(=O)O)c1	CN(C)c1cccc(S(=O)(=O)[O-])c1	mol34216	CN(C)c1cccc(S(=O)(=O)O)c1
3.92000007629395	QSARToolbox	0	-1	C[NH+](C)c1cccc(S(=O)(=O)[O-])c1,CN(C)c1cccc(S(=O)(=O)O)c1	CN(C)c1cccc(S(=O)(=O)[O-])c1	mol34216	CN(C)c1cccc(S(=O)(=O)O)c1
4.25	QSARToolbox	-1	-2	Cc1c(C(=O)[O-])cccc1C(=O)O	Cc1c(C(=O)[O-])cccc1C(=O)[O-]	mol34098	Cc1c(C(=O)O)cccc1C(=O)O
13.3000001907349	QSARToolbox	0	-1	CNC(=O)Oc1ccc(OC(=O)NC)cc1	C[N-]C(=O)Oc1ccc(OC(=O)NC)cc1	mol34309	CNC(=O)Oc1ccc(OC(=O)NC)cc1
3.73000001907349	QSARToolbox	1	0	NCC(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],NCC(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	mol37224	NCC(=O)NC(Cc1ccccc1)C(=O)O
8.27999973297119	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	NCC(=O)[N-][C@H](Cc1ccccc1)C(=O)O,NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol37224	NCC(=O)NC(Cc1ccccc1)C(=O)O
9.14000034332275	QSARToolbox	1	0	CC(=NNC(=O)C[N+](C)(C)C)c1ccccc1	CC(=N[N-]C(=O)C[N+](C)(C)C)c1ccccc1	mol34301	CC(=NNC(=O)C[N+](C)(C)C)c1ccccc1
10.3000001907349	QSARToolbox	0	-1	CN(c1ccccc1)S(N)(=O)=O	CN(c1ccccc1)S([NH-])(=O)=O	mol34172	CN(c1ccccc1)S(N)(=O)=O
10.3400001525879	QSARToolbox	0	-1	CN(c1ccccc1)S(N)(=O)=O	CN(c1ccccc1)S([NH-])(=O)=O	mol34172	CN(c1ccccc1)S(N)(=O)=O
6.98999977111816	QSARToolbox	0	-1	O=C(O)CCc1ccc(C2CCCCC2)cc1	O=C([O-])CCc1ccc(C2CCCCC2)cc1	mol23559	O=C(O)CCc1ccc(C2CCCCC2)cc1
3.00999999046326	QSARToolbox	1	0	NC(=[OH+])NC(C(=O)O)(c1ccccc1)c1ccccc1,NC(=O)NC(C(O)=[OH+])(c1ccccc1)c1ccccc1	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1	mol29389	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1
3.01	AttenGpKa training set	1	0	NC(=[OH+])NC(C(=O)O)(c1ccccc1)c1ccccc1,NC(=O)NC(C(O)=[OH+])(c1ccccc1)c1ccccc1	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1	mol29389	NC(=O)NC(C(=O)O)(c1ccccc1)c1ccccc1
1.07000005245209	QSARToolbox	0	-1	CCCCCCOP(=O)(O)OCCCCCC	CCCCCCOP(=O)([O-])OCCCCCC	mol33908	CCCCCCOP(=O)(O)OCCCCCC
10.5	QSARToolbox	0	-1	CCCCCCCCCCCCS	CCCCCCCCCCCC[S-]	mol38554	CCCCCCCCCCCCS
9.10000038146973	QSARToolbox	0	-1	CCCCCCCc1cc(I)c(O)c(I)c1	CCCCCCCc1cc(I)c([O-])c(I)c1	mol34164	CCCCCCCc1cc(I)c(O)c(I)c1
2.10999989509583	QSARToolbox	0	-1	COc1cccc(NC(=O)C(=O)O)c1	COc1cccc(NC(=O)C(=O)[O-])c1	mol23415	COc1cccc(NC(=O)C(=O)O)c1
2.11	AttenGpKa training set	0	-1	COc1cccc(NC(=O)C(=O)O)c1	COc1cccc(NC(=O)C(=O)[O-])c1	mol23415	COc1cccc(NC(=O)C(=O)O)c1
5.61999988555908	QSARToolbox	0	-1	COc1ccc(N[N+](=O)[O-])cc1	COc1ccc([N-][N+](=O)[O-])cc1	mol23792	COc1ccc(N[N+](=O)[O-])cc1
5.61979007720947	QSARToolbox	0	-1	COc1ccc(N[N+](=O)[O-])cc1	COc1ccc([N-][N+](=O)[O-])cc1	mol23792	COc1ccc(N[N+](=O)[O-])cc1
6.01000022888184	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(F)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(F)c21	mol34364	O=C(O)c1cccc2c1C1CCC2c2cccc(F)c21
2.75999999046326	QSARToolbox	0	-1	O=Cc1ccc(O)c(C(=O)O)c1	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
10.9099998474121	QSARToolbox	-1	-2	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	O=Cc1ccc([O-])c(C(=O)[O-])c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
2.19	AttenGpKa training set	0	-1	O=Cc1ccc(O)c(C(=O)O)c1	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
10.91	AttenGpKa training set	-1	-2	O=Cc1ccc(O)c(C(=O)[O-])c1,O=Cc1ccc([O-])c(C(=O)O)c1	O=Cc1ccc([O-])c(C(=O)[O-])c1	mol22708	O=Cc1ccc(O)c(C(=O)O)c1
2.29999995231628	QSARToolbox	0	-1	CC[C@@H](C)C(=O)C(=O)O	CC[C@@H](C)C(=O)C(=O)[O-]	mol22245	CCC(C)C(=O)C(=O)O
2.3	AttenGpKa training set	0	-1	CC[C@@H](C)C(=O)C(=O)O	CC[C@@H](C)C(=O)C(=O)[O-]	mol22245	CCC(C)C(=O)C(=O)O
4.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1[O-])CCCC2	mol30751	O=[N+]([O-])c1cc([N+](=O)[O-])c2c(c1O)CCCC2
13.1999998092651	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(C)=O	CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(C)=O,CCCCP(=O)(CCCC)[C@@](C)([O-])C(C)=O,[CH2-]C(=O)[C@](C)(O)P(=O)(CCCC)CCCC	mol34329	CCCCP(=O)(CCCC)C(C)(O)C(C)=O
13.2399997711182	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)C(C)=O	CCC[CH-]P(=O)(CCCC)[C@@](C)(O)C(C)=O,CCCCP(=O)(CCCC)[C@@](C)([O-])C(C)=O,[CH2-]C(=O)[C@](C)(O)P(=O)(CCCC)CCCC	mol34329	CCCCP(=O)(CCCC)C(C)(O)C(C)=O
8.68000030517578	QSARToolbox	0	-1	[O-]c1cc(C=[NH+]O)ccc1O,ON=Cc1ccc(O)c(O)c1,[O-]c1ccc(C=[NH+]O)cc1O	[O-]N=Cc1ccc(O)c(O)c1,[O-]c1cc(C=NO)ccc1O,[O-]c1ccc(C=[NH+]O)cc1[O-],[O-]c1ccc(C=NO)cc1O	mol34275	ON=Cc1ccc(O)c(O)c1
2.27999997138977	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
2.13000011444092	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
9.21000003814697	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.11999988555908	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
8.92000007629395	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.10000038146973	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.13000011444092	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CSCC[C@H](N)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-],CSCC[C@H](N)C(=O)O	mol33742	CSCCC(N)C(=O)O
4.0	QSARToolbox	0	-1	CC(=O)N(C[C@H](C)C(=O)O)c1c(I)cc(I)c(N)c1I,CC(=O)N(C[C@H](C)C(=O)[O-])c1c(I)cc(I)c([NH3+])c1I	CC(=O)N(C[C@H](C)C(=O)[O-])c1c(I)cc(I)c(N)c1I	mol38555	CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
1.82000005245209	QSARToolbox	0	-1	CCO[P@@](=O)(O)CC	C[CH-][P@](=O)(O)OCC,CCO[P@@](=O)([O-])CC	mol28895	CCOP(=O)(O)CC
2.21	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)CC	C[CH-][P@](=O)(O)OCC,CCO[P@@](=O)([O-])CC	mol28895	CCOP(=O)(O)CC
3.23000001907349	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1Cl	mol30686	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl
3.23	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1Cl	mol30686	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1Cl
11.6000003814697	QSARToolbox	0	-1	OO	[O-]O	mol31332	OO
11.57	AttenGpKa training set	0	-1	OO	[O-]O	mol31332	OO
12.3699998855591	QSARToolbox	0	-1	OCCC(F)(F)F	[O-]CCC(F)(F)F	mol31106	OCCC(F)(F)F
6.11999988555908	QSARToolbox	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
6.21999979019165	QSARToolbox	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
10.8	AttenGpKa training set	-1	-2	O=C1[N-]C(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)[N-]1	mol29493	O=C1NC(=O)C(=O)N1
6.12	AttenGpKa training set	0	-1	O=C1NC(=O)C(=O)N1	O=C1[N-]C(=O)C(=O)N1	mol29493	O=C1NC(=O)C(=O)N1
9.8100004196167	QSARToolbox	0	-1	CCC(=O)C=C(O)CC	C[CH-]C(O)=CC(=O)CC,CCC(=O)C=C([O-])CC,C[CH-]C(=O)C=C(O)CC	mol34439	CCC(=O)C=C(O)CC
8.55751991271973	QSARToolbox	0	-1	CCC(=O)C=C(O)CC	C[CH-]C(O)=CC(=O)CC,CCC(=O)C=C([O-])CC,C[CH-]C(=O)C=C(O)CC	mol34439	CCC(=O)C=C(O)CC
4.21999979019165	QSARToolbox	0	-1	Cc1cc(C(=O)O)c(C)c(C)c1C	Cc1cc(C(=O)[O-])c(C)c(C)c1C	mol22731	Cc1cc(C(=O)O)c(C)c(C)c1C
4.22	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)c(C)c(C)c1C	Cc1cc(C(=O)[O-])c(C)c(C)c1C	mol22731	Cc1cc(C(=O)O)c(C)c(C)c1C
8.9399995803833	QSARToolbox	0	-1	O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	O=C(NO)[C@@H]([O-])[C@H](O)[C@H](O)[C@H](O)CO,O=C(N[O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H]([O-])CO,O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C[O-],O=C([N-]O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C-](O)[C@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H]([O-])[C@H](O)[C@H](O)CO,O=C(NO)[C@@H](O)[C@H](O)[C@H]([O-])[C@H](O)CO	mol38556	O=C(NO)C(O)C(O)C(O)C(O)CO
4.07000017166138	QSARToolbox	0	-1	O=C(O)c1cocc1CO	O=C([O-])c1cocc1CO,O=C(O)c1cocc1C[O-]	mol34144	O=C(O)c1cocc1CO
3.29999995231628	QSARToolbox	0	-1	O=N[NH+](CC(=O)[O-])CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=NN([CH-]C(=O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC(=O)O,O=NN(CC(=O)[O-])CC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@@H](O)[C@H]([O-])CO,O=NN(CC(=O)O)CC(=O)[C-](O)[C@@H](O)[C@H](O)CO	mol38557	O=NN(CC(=O)O)CC(=O)C(O)C(O)C(O)CO
11.3000001907349	QSARToolbox	0	-1	CN1C(=O)NC(=O)C[C@@H]1c1ccccc1	CN1C(=O)[N-]C(=O)C[C@@H]1c1ccccc1	mol34137	CN1C(=O)NC(=O)CC1c1ccccc1
11.25	QSARToolbox	0	-1	CN1C(=O)NC(=O)C[C@@H]1c1ccccc1	CN1C(=O)[N-]C(=O)C[C@@H]1c1ccccc1	mol34137	CN1C(=O)NC(=O)CC1c1ccccc1
14.8999996185303	QSARToolbox	0	-1	C[C@H](O)[C@@H](C)O	C[C@H](O)[C@@H](C)[O-]	mol31086	CC(O)C(C)O
5.48000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(CSC(F)(F)F)cc1	O=C([O-])c1ccc(CSC(F)(F)F)cc1	mol34224	O=C(O)c1ccc(CSC(F)(F)F)cc1
3.22000002861023	QSARToolbox	0	-1	Cc1cccc(-c2n[nH+]nn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(=O)[O-])c1,Cc1cccc(-c2nn[nH+]n2CC(=O)[O-])c1	Cc1cccc(-c2nnnn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2[CH-]C(=O)O)c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1
-3.03	AttenGpKa training set	2	1	Cc1cccc(-c2n[nH+][nH+]n2CC(=O)O)c1,Cc1cccc(-c2nn[nH+]n2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+]nn2CC(=O)O)c1,Cc1cccc(-c2[nH+]n[nH+]n2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(O)=[OH+])c1,Cc1cccc(-c2n[nH+]nn2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])c1	Cc1cccc(-c2nn[nH+]n2CC(=O)O)c1,Cc1cccc(-c2n[nH+][nH+]n2CC(=O)[O-])c1,Cc1cccc(-c2[nH+][nH+]nn2CC(=O)[O-])c1,Cc1cccc(-c2nnnn2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+]nnn2CC(=O)O)c1,Cc1cccc(-c2n[nH+]nn2CC(=O)O)c1,Cc1cccc(-c2[nH+]n[nH+]n2CC(=O)[O-])c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1
5.65000009536743	QSARToolbox	0	-1	CC(C)N1C(=O)CC(=O)N(C(C)C)C1=O	CC(C)n1c(=O)[cH-]c(=O)n(C(C)C)c1=O	mol34446	CC(C)N1C(=O)CC(=O)N(C(C)C)C1=O
10.3999996185303	QSARToolbox	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
10.4399995803833	QSARToolbox	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
10.45	AttenGpKa training set	0	-1	CC(O)(O)C(F)(F)F	CC([O-])(O)C(F)(F)F	mol31128	CC(O)(O)C(F)(F)F
2.07999992370605	QSARToolbox	2	1	C[NH+](C)c1ccc(C=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(C=Nc2ccccc2C(O)=[OH+])cc1,CN(C)c1ccc(C=[NH+]c2ccccc2C(O)=[OH+])cc1	CN(C)c1ccc(C=Nc2ccccc2C(O)=[OH+])cc1,C[NH+](C)c1ccc(C=[NH+]c2ccccc2C(=O)[O-])cc1,CN(C)c1ccc(C=[NH+]c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(C=Nc2ccccc2C(=O)O)cc1	mol34249	CN(C)c1ccc(C=Nc2ccccc2C(=O)O)cc1
12.1999998092651	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1899995803833	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.1800003051758	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	Cc1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol34306	Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1
3.39000010490417	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+]	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol38558	CC(N)C(=O)NC(C)C(=O)NC(C)C(=O)O
4.94999980926514	QSARToolbox	0	-1	O=C(O)c1cc(Cl)c2cccccc1-2	O=C([O-])c1cc(Cl)c2cccccc1-2	mol34219	O=C(O)c1cc(Cl)c2cccccc1-2
9.5	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(C#N)cc1,CN([O-])C(=O)c1ccc(C#[NH+])cc1	CN([O-])C(=O)c1ccc(C#N)cc1	mol34347	CN(O)C(=O)c1ccc(C#N)cc1
2.58999991416931	QSARToolbox	0	-1	CCCCN(CC(=O)O)CC(=O)O,CCCC[NH+](CC(=O)[O-])CC(=O)O	CCCC[NH+](CC(=O)[O-])CC(=O)[O-],CCCCN(CC(=O)[O-])CC(=O)O	mol34353	CCCCN(CC(=O)O)CC(=O)O
5.01000022888184	QSARToolbox	0	-1	C[S@+]([O-])c1ccc(C(=O)O)cc1	C[S@+]([O-])c1ccc(C(=O)[O-])cc1	mol22775	C[S+]([O-])c1ccc(C(=O)O)cc1
3.66	AttenGpKa training set	0	-1	C[S@+]([O-])c1ccc(C(=O)O)cc1	C[S@+]([O-])c1ccc(C(=O)[O-])cc1	mol22775	C[S+]([O-])c1ccc(C(=O)O)cc1
4.28000020980835	QSARToolbox	0	-1	CCOP(=O)(CCC(=O)O)OCC	CCOP(=O)(CCC(=O)[O-])OCC,CCOP(=O)([CH-]CC(=O)O)OCC	mol34273	CCOP(=O)(CCC(=O)O)OCC
3.79999995231628	QSARToolbox	0	-1	Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol38559	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
12.6000003814697	QSARToolbox	0	-1	OCC#CCO	[O-]CC#CCO	mol33746	OCC#CCO
12.6400003433228	QSARToolbox	0	-1	OCC#CCO	[O-]CC#CCO	mol33746	OCC#CCO
3.58999991416931	QSARToolbox	0	-1	CCSC1=CC(=O)C(O)=CC1=O	CCSC1=CC(=O)C([O-])=CC1=O	mol34315	CCSC1=CC(=O)C(O)=CC1=O
3.33999991416931	QSARToolbox	1	0	O=C(O)CC[n+]1ccccc1	O=C([O-])CC[n+]1ccccc1	mol23275	O=C(O)CC[n+]1ccccc1
3.34	AttenGpKa training set	1	0	O=C(O)CC[n+]1ccccc1	O=C([O-])CC[n+]1ccccc1	mol23275	O=C(O)CC[n+]1ccccc1
1.04999995231628	QSARToolbox	0	-1	CCOC(=O)C#CC(=O)O	CCOC(=O)C#CC(=O)[O-]	mol22283	CCOC(=O)C#CC(=O)O
1.05	AttenGpKa training set	0	-1	CCOC(=O)C#CC(=O)O	CCOC(=O)C#CC(=O)[O-]	mol22283	CCOC(=O)C#CC(=O)O
3.10999989509583	QSARToolbox	1	0	C[C@H](NC(=O)CNC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)CNC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol38560	CC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)O
7.5	QSARToolbox	-2	-3	CCCCCC[C@@H](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])O,CCCCCC[C-](C(=O)O)P(=O)([O-])O,CCCCCC[C-](C(=O)[O-])P(=O)(O)O	CCCCCC[C-](C(=O)O)P(=O)([O-])[O-],CCCCCC[C@@H](C(=O)[O-])P(=O)([O-])[O-],CCCCCC[C-](C(=O)[O-])P(=O)([O-])O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
1.0	QSARToolbox	0	-1	CCCCCC[C@@H](C(=O)O)P(=O)(O)O	CCCCCC[C@@H](C(=O)O)P(=O)([O-])O,CCCCCC[C@@H](C(=O)[O-])P(=O)(O)O,CCCCCC[C-](C(=O)O)P(=O)(O)O	mol28991	CCCCCCC(C(=O)O)P(=O)(O)O
3.03999996185303	QSARToolbox	2	1	NCC(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)O	NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	mol38561	NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
9.47000026702881	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1	CC(=O)C1=C(O)[CH-]CCC1,CC(=O)C1=C([O-])CCCC1,[CH2-]C(=O)C1=C(O)CCCC1	mol34321	CC(=O)C1=C(O)CCCC1
9.62893009185791	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1	CC(=O)C1=C(O)[CH-]CCC1,CC(=O)C1=C([O-])CCCC1,[CH2-]C(=O)C1=C(O)CCCC1	mol34321	CC(=O)C1=C(O)CCCC1
6.53999996185303	QSARToolbox	-2	-3	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
6.54	AttenGpKa training set	-2	-3	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
1.95	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,O=C(O)C[NH+](CCP(=O)([O-])O)CC(=O)O	O=C(O)C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)([O-])O)CC(=O)O,O=C(O)CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)[O-],O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)O	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
2.45	AttenGpKa training set	-1	-2	O=C(O)C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)O,O=C(O)CN(CCP(=O)([O-])O)CC(=O)O,O=C(O)CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)(O)O)CC(=O)[O-],O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)O	O=C(O)CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(CCP(=O)(O)O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])O)CC(=O)[O-]	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
10.46	AttenGpKa training set	-3	-4	O=C([O-])CN(CCP(=O)([O-])O)CC(=O)[O-],O=C(O)CN(C[CH-]P(=O)([O-])[O-])CC(=O)O,O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)O,O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)O,O=C([O-])C[NH+](CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)(O)O)CC(=O)[O-]	O=C([O-])CN(C[CH-]P(=O)([O-])O)CC(=O)[O-],O=C([O-])CN(CCP(=O)([O-])[O-])CC(=O)[O-],O=C([O-])CN(C[CH-]P(=O)([O-])[O-])CC(=O)O	mol29010	O=C(O)CN(CCP(=O)(O)O)CC(=O)O
5.84000015258789	QSARToolbox	0	-1	C[C@]1(Cl)C(=O)NC(=O)[C@@H]1Cl	C[C@]1(Cl)C(=O)NC(=O)[C-]1Cl,C[C@]1(Cl)C(=O)[N-]C(=O)[C@@H]1Cl	mol34116	CC1(Cl)C(=O)NC(=O)C1Cl
3.89000010490417	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=[OH+])CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)CN)C(O)=[OH+],CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)O	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,CC[C@H](C)[C@H](NC(=O)C[NH3+])C(=O)[O-]	mol38563	CCC(C)C(NC(=O)CN)C(=O)O
12.3000001907349	QSARToolbox	0	-1	Cc1ccc([C@@H](O)C(Br)(Br)Br)cc1	Cc1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34154	Cc1ccc(C(O)C(Br)(Br)Br)cc1
9.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(C=Cc2ccc([O-])cc2)cc1	mol38564	O=[N+]([O-])c1ccc(C=Cc2ccc(O)cc2)cc1
3.13000011444092	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1cccc(Cl)c1,O=C([O-])Cn1n[nH+]nc1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+]nnc1-c1cccc(Cl)c1,O=C([O-])Cn1nn[nH+]c1-c1cccc(Cl)c1	O=C([O-])Cn1nnnc1-c1cccc(Cl)c1,O=C(O)[CH-]n1nnnc1-c1cccc(Cl)c1	mol26010	O=C(O)Cn1nnnc1-c1cccc(Cl)c1
-3.65	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1n[nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1[nH+][nH+]nc1-c1cccc(Cl)c1,OC(=[OH+])Cn1n[nH+]nc1-c1cccc(Cl)c1,OC(=[OH+])Cn1nn[nH+]c1-c1cccc(Cl)c1,OC(=[OH+])Cn1[nH+]nnc1-c1cccc(Cl)c1	O=C([O-])Cn1n[nH+][nH+]c1-c1cccc(Cl)c1,O=C(O)Cn1nn[nH+]c1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+][nH+]nc1-c1cccc(Cl)c1,O=C(O)Cn1n[nH+]nc1-c1cccc(Cl)c1,O=C(O)Cn1[nH+]nnc1-c1cccc(Cl)c1,O=C([O-])Cn1[nH+]n[nH+]c1-c1cccc(Cl)c1,OC(=[OH+])Cn1nnnc1-c1cccc(Cl)c1	mol26010	O=C(O)Cn1nnnc1-c1cccc(Cl)c1
3.29999995231628	QSARToolbox	0	-1	Cc1cccc(-c2n[nH+]n(CC(=O)[O-])n2)c1,Cc1cccc(-c2nn(CC(=O)[O-])n[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)n2)c1	Cc1cccc(-c2nnn([CH-]C(=O)O)n2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])n2)c1	mol25985	Cc1cccc(-c2nnn(CC(=O)O)n2)c1
-4.05	AttenGpKa training set	1	0	Cc1cccc(-c2nn(CC(=O)[O-])[nH+][nH+]2)c1,Cc1cccc(-c2nn(CC(=O)O)n[nH+]2)c1,Cc1cccc(-c2nnn(CC(O)=[OH+])n2)c1,Cc1cccc(-c2n[nH+]n(CC(=O)O)n2)c1,Cc1cccc(-c2[nH+]nn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)[nH+]2)c1,Cc1cccc(-c2n[nH+]n(CC(=O)[O-])[nH+]2)c1	Cc1cccc(-c2n[nH+]n(CC(=O)[O-])n2)c1,Cc1cccc(-c2nn(CC(=O)[O-])n[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)[O-])[nH+]2)c1,Cc1cccc(-c2nnn(CC(=O)O)n2)c1	mol25985	Cc1cccc(-c2nnn(CC(=O)O)n2)c1
5.51000022888184	QSARToolbox	0	-1	O=C1NC(=O)N(c2ccccc2)C1=O	O=C1[N-]C(=O)N(c2ccccc2)C1=O	mol38565	O=C1NC(=O)N(c2ccccc2)C1=O
1.75	QSARToolbox	0	-1	C[C@@H](C(=O)O)C(=O)C(=O)O	C[C-](C(=O)O)C(=O)C(=O)O,C[C@@H](C(=O)[O-])C(=O)C(=O)O,C[C@@H](C(=O)O)C(=O)C(=O)[O-]	mol34217	CC(C(=O)O)C(=O)C(=O)O
3.74000000953674	QSARToolbox	0	-1	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)O	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)[O-]	mol34134	COC(=O)C(C)(C)c1c(C)c(C)cc(C)c1C(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@H]1O,O=C([O-])[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@H]1O,O=C(O)[C-]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[O-]	mol38566	O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O
3.11999988555908	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38567	CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
3.46000003814697	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38567	CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
2.98000001907349	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
3.35999989509583	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
2.99000000953674	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
8.10000038146973	QSARToolbox	0	-1	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	NCC(=O)N[C@H](CO)C(=O)[O-],NCC(=O)[N-][C@H](CO)C(=O)O,NCC(=O)N[C@H](C[O-])C(=O)O	mol35236	NCC(=O)NC(CO)C(=O)O
2.92000007629395	QSARToolbox	1	0	[NH3+]CC(=O)N[C@H](CO)C(=O)O,NCC(=O)N[C@H](CO)C(O)=[OH+],NCC(=[OH+])N[C@H](CO)C(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)O	NCC(=O)N[C@H](CO)C(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)[O-]	mol35236	NCC(=O)NC(CO)C(=O)O
3.00999999046326	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1[N+](=O)[O-]	O=C([O-])c1cccc(C(=O)O)c1[N+](=O)[O-]	mol33915	O=C(O)c1cccc(C(=O)O)c1[N+](=O)[O-]
3.30999994277954	QSARToolbox	0	-1	CCCCOC(=O)N[N+](=O)[O-]	CCCCOC(=O)[N-][N+](=O)[O-]	mol27872	CCCCOC(=O)N[N+](=O)[O-]
3.31	AttenGpKa training set	0	-1	CCCCOC(=O)N[N+](=O)[O-]	CCCCOC(=O)[N-][N+](=O)[O-]	mol27872	CCCCOC(=O)N[N+](=O)[O-]
2.85999989509583	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	mol34447	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
3.32999992370605	QSARToolbox	1	0	C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O,C[C@@H](NC(=[OH+])[C@@H](N)Cc1ccccc1)C(=O)O,C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=[OH+]	C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	mol38568	CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
12.6000003814697	QSARToolbox	0	-1	CC(=O)Nc1cnc(-c2ccccc2)cn1	CC(=O)[N-]c1cnc(-c2ccccc2)cn1	mol34318	CC(=O)Nc1cnc(-c2ccccc2)cn1
12.5600004196167	QSARToolbox	0	-1	CC(=O)Nc1cnc(-c2ccccc2)cn1	CC(=O)[N-]c1cnc(-c2ccccc2)cn1	mol34318	CC(=O)Nc1cnc(-c2ccccc2)cn1
7.01999998092651	QSARToolbox	0	-1	O=C(O)CCc1ccc(OCc2ccccc2)cc1	O=C([O-])CCc1ccc(OCc2ccccc2)cc1	mol23630	O=C(O)CCc1ccc(OCc2ccccc2)cc1
5.67000007629395	QSARToolbox	0	-1	CCOP(=O)(CCCC(=O)O)OCC	CCOP(=O)(CCCC(=O)[O-])OCC,CCOP(=O)([CH-]CCC(=O)O)OCC	mol34416	CCOP(=O)(CCCC(=O)O)OCC
3.69000005722046	QSARToolbox	0	-1	CC(=O)c1cc(C(=O)O)cs1	CC(=O)c1cc(C(=O)[O-])cs1,[CH2-]C(=O)c1cc(C(=O)O)cs1	mol34352	CC(=O)c1cc(C(=O)O)cs1
2.84999990463257	QSARToolbox	0	-1	O=Cc1ccc(C(=O)O)s1	O=Cc1ccc(C(=O)[O-])s1	mol34278	O=Cc1ccc(C(=O)O)s1
9.35000038146973	QSARToolbox	0	-1	OC[C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)C[S-],O[C@@H]([C@H](O)[C@@H](O)C[OH2+])[C@H](O)C[S-],OC[C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)C[S-],OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS,OC[C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])C[S-],OC[C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)C[S-]	[O-][C@H](CS)[C@@H](O)[C@H](O)[C@@H](O)CO,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S-],[O-][C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CS,[O-][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CS,[O-][C@@H]([C@H](O)[C@H](O)CS)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS	mol38569	OCC(O)C(O)C(O)C(O)CS
5.63000011444092	QSARToolbox	0	-1	COc1cccc2cc3cccc(C(=O)O)c3cc12	COc1cccc2cc3cccc(C(=O)[O-])c3cc12	mol23109	COc1cccc2cc3cccc(C(=O)O)c3cc12
2.65000009536743	QSARToolbox	1	0	[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=[OH+]	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	mol38570	NC(CS)C(=O)NC(CS)C(=O)O
9.09000015258789	QSARToolbox	0	-1	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol30722	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
8.26	AttenGpKa training set	0	-1	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol30722	Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
2.73000001907349	QSARToolbox	0	-1	O=C1C=C(O)C(=O)C=C1O	O=C1C=C(O)C(=O)C=C1[O-]	mol5631	O=C1C=C(O)C(=O)C=C1O
5.17999982833862	QSARToolbox	-1	-2	O=C1C=C(O)C(=O)C=C1[O-]	O=C1C=C([O-])C(=O)C=C1[O-]	mol5631	O=C1C=C(O)C(=O)C=C1O
13.3999996185303	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccc(Cl)cc2)N1	O=C1C[C@H](Sc2ccc(Cl)cc2)[N-]1	mol34114	O=C1CC(Sc2ccc(Cl)cc2)N1
13.3599996566772	QSARToolbox	0	-1	O=C1C[C@H](Sc2ccc(Cl)cc2)N1	O=C1C[C@H](Sc2ccc(Cl)cc2)[N-]1	mol34114	O=C1CC(Sc2ccc(Cl)cc2)N1
2.97000002861023	QSARToolbox	0	-1	O=Cc1csc(C(=O)O)c1	O=Cc1csc(C(=O)[O-])c1	mol34296	O=Cc1csc(C(=O)O)c1
6.65000009536743	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(Cl)cc1	C[C@H](C(=O)[O-])c1ccc(Cl)cc1	mol23369	CC(C(=O)O)c1ccc(Cl)cc1
5.80999994277954	QSARToolbox	0	-1	O=C(O)CCCP(=O)(c1ccccc1)c1ccccc1	O=C(O)CC[CH-]P(=O)(c1ccccc1)c1ccccc1,O=C([O-])CCCP(=O)(c1ccccc1)c1ccccc1	mol34121	O=C(O)CCCP(=O)(c1ccccc1)c1ccccc1
8.73999977111816	QSARToolbox	0	-1	O=C1CN(c2ccccc2)C(=O)N1	O=C1CN(c2ccccc2)C(=O)[N-]1	mol3007	O=C1CN(c2ccccc2)C(=O)N1
8.3	Novartis	0	-1	O=C1CN(c2ccccc2)C(=O)N1	O=C1CN(c2ccccc2)C(=O)[N-]1	mol3007	O=C1CN(c2ccccc2)C(=O)N1
9.0	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1O	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1[O-]	mol34303	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1O
2.5	QSARToolbox	0	-1	CC(C)N(CC(=O)O)CC(=O)O,CC(C)[NH+](CC(=O)[O-])CC(=O)O	CC(C)N(CC(=O)[O-])CC(=O)O,CC(C)[NH+](CC(=O)[O-])CC(=O)[O-]	mol34284	CC(C)N(CC(=O)O)CC(=O)O
3.33999991416931	QSARToolbox	1	0	CNCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,CNCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,CNCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,CNCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+]	CNCC(=O)NCC(=O)NCC(=O)NCC(=O)O,C[NH2+]CC(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	mol34150	CNCC(=O)NCC(=O)NCC(=O)NCC(=O)O
2.34999990463257	QSARToolbox	2	1	NCC[NH2+]CC(O)=[OH+],[NH3+]CCNCC(O)=[OH+],[NH3+]CC[NH2+]CC(=O)O	[NH3+]CCNCC(=O)O,[NH3+]CC[NH2+]CC(=O)[O-],NCCNCC(O)=[OH+],NCC[NH2+]CC(=O)O	mol33972	NCCNCC(=O)O
2.92000007629395	QSARToolbox	1	0	CNCC(=[OH+])N(C)CC(=O)O,CNCC(=O)N(C)CC(O)=[OH+],C[NH2+]CC(=O)N(C)CC(=O)O	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
2.55999994277954	QSARToolbox	1	0	CNCC(=[OH+])N(C)CC(=O)O,CNCC(=O)N(C)CC(O)=[OH+],C[NH2+]CC(=O)N(C)CC(=O)O	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
9.10000038146973	QSARToolbox	0	-1	CNCC(=O)N(C)CC(=O)O,C[NH2+]CC(=O)N(C)CC(=O)[O-]	CNCC(=O)N(C)CC(=O)[O-]	mol34360	CNCC(=O)N(C)CC(=O)O
3.29999995231628	QSARToolbox	0	-1	CN(CC(=O)[O-])C(=O)c1cccc[nH+]1,CN(CC(=O)O)C(=O)c1ccccn1	CN(CC(=O)[O-])C(=O)c1ccccn1	mol34171	CN(CC(=O)O)C(=O)c1ccccn1
1.9099999666214	QSARToolbox	0	-1	O=C(O)C(=O)Nc1cccc(Cl)c1	O=C([O-])C(=O)Nc1cccc(Cl)c1	mol23433	O=C(O)C(=O)Nc1cccc(Cl)c1
1.91	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1cccc(Cl)c1	O=C([O-])C(=O)Nc1cccc(Cl)c1	mol23433	O=C(O)C(=O)Nc1cccc(Cl)c1
4.36999988555908	QSARToolbox	0	-1	O=C1C=C(O)[C@H](O)O1	O=C1C=C(O)[C@H]([O-])O1,O=C1C=C([O-])[C@H](O)O1	mol34370	O=C1C=C(O)C(O)O1
1.04999995231628	QSARToolbox	0	-1	CC(C)OP(=O)(O)OC(C)C	CC(C)OP(=O)([O-])OC(C)C	mol33834	CC(C)OP(=O)(O)OC(C)C
3.4300000667572	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
3.21000003814697	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
3.405	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(C(=O)O)cc1	C[N+](C)(C)c1ccc(C(=O)[O-])cc1	mol22757	C[N+](C)(C)c1ccc(C(=O)O)cc1
7.90000009536743	QSARToolbox	0	-1	O=S(=[OH+])(CC[S-])CCS,[OH+]=S(=[OH+])(CC[S-])CC[S-],O=S(=O)(CCS)CCS	O=S(=[OH+])(CC[S-])CC[S-],O=S(=O)(CC[S-])CCS	mol34186	O=S(=O)(CCS)CCS
4.55000019073486	QSARToolbox	0	-1	O=C(O)CCc1ccc(F)cc1	O=C([O-])CCc1ccc(F)cc1	mol23310	O=C(O)CCc1ccc(F)cc1
4.55	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(F)cc1	O=C([O-])CCc1ccc(F)cc1	mol23310	O=C(O)CCc1ccc(F)cc1
3.3199999332428	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)c1I	O=C([O-])c1cccc(C(=O)O)c1I	mol34269	O=C(O)c1cccc(C(=O)O)c1I
10.6999998092651	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)N(C)C)cc1	Cc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34253	Cc1ccc(NS(=O)(=O)N(C)C)cc1
10.7299995422363	QSARToolbox	0	-1	Cc1ccc(NS(=O)(=O)N(C)C)cc1	Cc1ccc([N-]S(=O)(=O)N(C)C)cc1	mol34253	Cc1ccc(NS(=O)(=O)N(C)C)cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1cc(F)cs1	O=C([O-])c1cc(F)cs1	mol34350	O=C(O)c1cc(F)cs1
2.74000000953674	QSARToolbox	0	-1	CCOC(=O)CC(=O)C(=O)O	CCOC(=O)CC(=O)C(=O)[O-]	mol22345	CCOC(=O)CC(=O)C(=O)O
2.2	AttenGpKa training set	0	-1	CCOC(=O)CC(=O)C(=O)O	CCOC(=O)CC(=O)C(=O)[O-]	mol22345	CCOC(=O)CC(=O)C(=O)O
9.30000019073486	QSARToolbox	0	-1	CCOP(=O)(NC(=O)OC(C)(C)C)OCC	CCOP(=O)([N-]C(=O)OC(C)(C)C)OCC	mol34136	CCOP(=O)(NC(=O)OC(C)(C)C)OCC
13.3999996185303	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)c1ccccc1	CCCCP(=O)(CCCC)[C@@](C)([O-])c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@](C)(O)c1ccccc1	mol34334	CCCCP(=O)(CCCC)C(C)(O)c1ccccc1
13.3699998855591	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@](C)(O)c1ccccc1	CCCCP(=O)(CCCC)[C@@](C)([O-])c1ccccc1,CCC[CH-]P(=O)(CCCC)[C@@](C)(O)c1ccccc1	mol34334	CCCCP(=O)(CCCC)C(C)(O)c1ccccc1
4.63000011444092	QSARToolbox	0	-1	CCCCOC(=O)C=CC(=O)O	CCCCOC(=O)C=CC(=O)[O-]	mol38571	CCCCOC(=O)C=CC(=O)O
7.09999990463257	QSARToolbox	0	-1	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1O	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1[O-]	mol34221	CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1O
1.87999999523163	QSARToolbox	1	0	CC[C@H](NC(C(=O)O)C(=O)O)C(O)=[OH+],CC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O,CC[C@H](NC(C(=O)O)C(O)=[OH+])C(=O)O	CC[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O,CC[C@H](NC(C(=O)O)C(=O)O)C(=O)O,CC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-]	mol34128	CCC(NC(C(=O)O)C(=O)O)C(=O)O
3.1800000667572	QSARToolbox	1	0	CC(C)C[C@@H](NC(=[OH+])CN)C(=O)O,CC(C)C[C@@H](NC(=O)CN)C(O)=[OH+],CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
3.09999990463257	QSARToolbox	1	0	CC(C)C[C@@H](NC(=[OH+])CN)C(=O)O,CC(C)C[C@@H](NC(=O)CN)C(O)=[OH+],CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)O	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
8.13000011444092	QSARToolbox	0	-1	CC(C)C[C@@H](NC(=O)CN)C(=O)O,CC(C)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CC(C)C[C@@H](NC(=O)CN)C(=O)[O-],CC(C)C[C@@H]([N-]C(=O)CN)C(=O)O	mol34088	CC(C)CC(NC(=O)CN)C(=O)O
2.42000007629395	QSARToolbox	0	-1	Cc1cccc(NC(=O)C(=O)O)c1	Cc1cccc(NC(=O)C(=O)[O-])c1	mol23337	Cc1cccc(NC(=O)C(=O)O)c1
2.42	AttenGpKa training set	0	-1	Cc1cccc(NC(=O)C(=O)O)c1	Cc1cccc(NC(=O)C(=O)[O-])c1	mol23337	Cc1cccc(NC(=O)C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C1	mol38572	CC1(C(=O)O)CC(C)(C(=O)O)CC(C)(C(=O)O)C1
3.60999989509583	QSARToolbox	0	-1	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1O	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1[O-]	mol34314	O=C1C=C(Sc2ccc(Cl)cc2)C(=O)C=C1O
3.00999999046326	QSARToolbox	0	-1	CC(=O)Nc1cccc(C)c1C(=O)O	CC(=O)Nc1cccc(C)c1C(=O)[O-]	mol11360	CC(=O)Nc1cccc(C)c1C(=O)O
3.01	AttenGpKa training set	0	-1	CC(=O)Nc1cccc(C)c1C(=O)O	CC(=O)Nc1cccc(C)c1C(=O)[O-]	mol11360	CC(=O)Nc1cccc(C)c1C(=O)O
3.09999990463257	QSARToolbox	1	0	Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@@H](C(O)=[OH+])C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1O	Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C(=O)O)C(C)C)c1[O-]	mol38573	Cc1ncc(CO)c(CNC(C(=O)O)C(C)C)c1O
1.45000004768372	QSARToolbox	0	-1	O=C(O)C=C(Br)C(=O)O	O=C(O)C=C(Br)C(=O)[O-],O=C([O-])C=C(Br)C(=O)O	mol38574	O=C(O)C=C(Br)C(=O)O
1.46000003814697	QSARToolbox	0	-1	O=C(O)C=C(Br)C(=O)O	O=C(O)C=C(Br)C(=O)[O-],O=C([O-])C=C(Br)C(=O)O	mol38574	O=C(O)C=C(Br)C(=O)O
3.0	QSARToolbox	2	1	C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(=O)O	mol38575	CC(NC(=O)C(N)CCCCN)C(=O)O
3.22000002861023	QSARToolbox	2	1	C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H]([NH3+])CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)O,C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@H](NC(=[OH+])[C@H](N)CCCCN)C(=O)O,C[C@H](NC(=O)[C@H](N)CCCCN)C(O)=[OH+],C[C@H](NC(=O)[C@H]([NH3+])CCCCN)C(=O)O	mol38575	CC(NC(=O)C(N)CCCCN)C(=O)O
6.25	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(Cl)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(Cl)c21	mol34365	O=C(O)c1cccc2c1C1CCC2c2cccc(Cl)c21
11.3999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@H](O)C(Cl)(Cl)Cl)c1	O=[N+]([O-])c1cccc([C@H]([O-])C(Cl)(Cl)Cl)c1	mol34426	O=[N+]([O-])c1cccc(C(O)C(Cl)(Cl)Cl)c1
2.13000011444092	QSARToolbox	0	-1	N[C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+][C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)O,[NH3+][C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)[O-]	[NH3+][C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)[O-],N[C@H](CO[P@@](=O)([O-])Oc1ccccc1)C(=O)O,N[C@H](CO[P@@](=O)(O)Oc1ccccc1)C(=O)[O-]	mol34158	NC(COP(=O)(O)Oc1ccccc1)C(=O)O
11.1000003814697	QSARToolbox	-1	-2	[NH-]S(=O)(=O)Nc1ccccc1,NS(=O)(=O)[N-]c1ccccc1	[NH-]S(=O)(=O)[N-]c1ccccc1	mol28320	NS(=O)(=O)Nc1ccccc1
7.73999977111816	QSARToolbox	0	-1	C[S@+](O)CC(=O)C=N[O-],C[S@+](O)[CH-]C(=O)C=NO,C[S@+]([O-])CC(=O)C=NO	C[S@+]([O-])[CH-]C(=O)C=NO,C[S@+](O)[CH-]C(=O)C=N[O-],C[S@+]([O-])CC(=O)C=N[O-]	mol34887	C[S+]([O-])CC(=O)C=NO
9.35999965667725	QSARToolbox	0	-1	C[S@+](O)CC(=O)C=N[O-],C[S@+](O)[CH-]C(=O)C=NO,C[S@+]([O-])CC(=O)C=NO	C[S@+]([O-])[CH-]C(=O)C=NO,C[S@+](O)[CH-]C(=O)C=N[O-],C[S@+]([O-])CC(=O)C=N[O-]	mol34887	C[S+]([O-])CC(=O)C=NO
8.89000034332275	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](c2ccccc2)N1	O=C1[N-]C(=O)[C@@H](c2ccccc2)N1,O=c1[nH]c(=O)[c-](-c2ccccc2)[nH]1,O=C1[N-][C@H](c2ccccc2)C(=O)N1	mol38576	O=C1NC(=O)C(c2ccccc2)N1
11.6999998092651	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(OC)cc1	C[N-]S(=O)(=O)c1ccc(OC)cc1	mol28375	CNS(=O)(=O)c1ccc(OC)cc1
3.72000002861023	QSARToolbox	-1	-2	O=C([O-])c1ccccc1S(=O)(=O)O,O=C(O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])c1ccccc1S(=O)(=O)[O-]	mol22868	O=C(O)c1ccccc1S(=O)(=O)O
3.82	AttenGpKa training set	-1	-2	O=C([O-])c1ccccc1S(=O)(=O)O,O=C(O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])c1ccccc1S(=O)(=O)[O-]	mol22868	O=C(O)c1ccccc1S(=O)(=O)O
5.96999979019165	QSARToolbox	1	0	[NH3+]O	NO	mol24707	NO
5.96000003814697	QSARToolbox	1	0	[NH3+]O	NO	mol24707	NO
13.74	AttenGpKa training set	0	-1	NO	N[O-]	mol24707	NO
6.3	AttenGpKa training set	1	0	[NH3+]O	NO	mol24707	NO
5.96	AttenGpKa training set	1	0	[NH3+]O	NO	mol24707	NO
8.6899995803833	QSARToolbox	-1	-2	CCSC([O-])(O)C(F)(F)F	CCSC([O-])([O-])C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
3.75	AttenGpKa training set	0	-1	CCSC(O)(O)C(F)(F)F	CCSC([O-])(O)C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
4.87	AttenGpKa training set	0	-1	CCSC(O)(O)C(F)(F)F	CCSC([O-])(O)C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
8.69	AttenGpKa training set	-1	-2	CCSC([O-])(O)C(F)(F)F	CCSC([O-])([O-])C(F)(F)F	mol31186	CCSC(O)(O)C(F)(F)F
4.61999988555908	QSARToolbox	0	-1	CCP(=O)(CC)CCCCC(=O)O	CCP(=O)(CC)CCCCC(=O)[O-],CCP(=O)([CH-]CCCC(=O)O)CC,C[CH-]P(=O)(CC)CCCCC(=O)O	mol34431	CCP(=O)(CC)CCCCC(=O)O
5.80000019073486	QSARToolbox	0	-1	O=C1NC(=O)N(Cc2ccccc2)C1=O	O=C1[N-]C(=O)N(Cc2ccccc2)C1=O	mol38577	O=C1NC(=O)N(Cc2ccccc2)C1=O
1.83000004291534	QSARToolbox	0	-1	O=CC(Cl)=C(Cl)C(=O)O	O=CC(Cl)=C(Cl)C(=O)[O-]	mol38578	O=CC(Cl)=C(Cl)C(=O)O
12.1000003814697	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
12.1199998855591	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
12.1700000762939	QSARToolbox	0	-1	O[C@@H](c1ccccc1)C(Cl)(Cl)Cl	[O-][C@@H](c1ccccc1)C(Cl)(Cl)Cl	mol33897	OC(c1ccccc1)C(Cl)(Cl)Cl
4.21999979019165	QSARToolbox	0	-1	O=C(O)CCC(=O)CCC(=O)O	O=C([O-])CCC(=O)CCC(=O)O,O=C(O)C[CH-]C(=O)CCC(=O)O	mol33799	O=C(O)CCC(=O)CCC(=O)O
3.25	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1nc(-c2cccc(Cl)c2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nnc(-c2cccc(Cl)c2)n1	mol26008	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1
-4.97	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+]c(-c2cccc(Cl)c2)[nH+]1,OC(=[OH+])Cn1nc(-c2cccc(Cl)c2)n[nH+]1,O=C(O)Cn1[nH+]nc(-c2cccc(Cl)c2)[nH+]1,O=C(O)Cn1nc(-c2cccc(Cl)c2)[nH+][nH+]1,OC(=[OH+])Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2cccc(Cl)c2)[nH+]1,OC(=[OH+])Cn1n[nH+]c(-c2cccc(Cl)c2)n1	O=C(O)Cn1nnc(-c2cccc(Cl)c2)[nH+]1,O=C(O)Cn1nc(-c2cccc(Cl)c2)n[nH+]1,O=C(O)Cn1n[nH+]c(-c2cccc(Cl)c2)n1,O=C([O-])Cn1nc(-c2cccc(Cl)c2)[nH+][nH+]1,OC(=[OH+])Cn1nnc(-c2cccc(Cl)c2)n1,O=C([O-])Cn1[nH+]nc(-c2cccc(Cl)c2)[nH+]1,O=C([O-])Cn1n[nH+]c(-c2cccc(Cl)c2)[nH+]1	mol26008	O=C(O)Cn1nnc(-c2cccc(Cl)c2)n1
7.59999990463257	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1Br	Cc1[n-]c(=O)[nH]c(=O)c1Br,Cc1[nH]c(=O)[n-]c(=O)c1Br	mol34016	Cc1[nH]c(=O)[nH]c(=O)c1Br
2.91000008583069	QSARToolbox	0	-1	C=C(CC)C(CCCC)(C(=O)O)C(=O)O	C=C(CC)C(CCCC)(C(=O)[O-])C(=O)O	mol34162	C=C(CC)C(CCCC)(C(=O)O)C(=O)O
2.83999991416931	QSARToolbox	1	0	NCC(=[OH+])Nc1ccccc1C(=O)O,[NH3+]CC(=O)Nc1ccccc1C(=O)O,NCC(=O)Nc1ccccc1C(O)=[OH+]	[NH3+]CC(=O)Nc1ccccc1C(=O)[O-],NCC(=O)Nc1ccccc1C(=O)O	mol34147	NCC(=O)Nc1ccccc1C(=O)O
1.67999994754791	QSARToolbox	0	-1	O=C(O)CC(Cl)(Cl)C(=O)O	O=C([O-])CC(Cl)(Cl)C(=O)O,O=C(O)CC(Cl)(Cl)C(=O)[O-]	mol38579	O=C(O)CC(Cl)(Cl)C(=O)O
10.3000001907349	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
10.25	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
8.67000007629395	QSARToolbox	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
8.715	AttenGpKa training set	0	-1	COc1ccc(C(=O)N(C)O)cc1	COc1ccc(C(=O)N(C)[O-])cc1	mol31425	COc1ccc(C(=O)N(C)O)cc1
2.70000004768372	QSARToolbox	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.59999990463257	QSARToolbox	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.68	AttenGpKa training set	0	-1	Fc1c(F)c(F)c(S)c(F)c1F	Fc1c(F)c(F)c([S-])c(F)c1F	mol28238	Fc1c(F)c(F)c(S)c(F)c1F
2.1800000667572	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccccc1	O=C([O-])C(=O)Nc1ccccc1	mol23292	O=C(O)C(=O)Nc1ccccc1
2.18	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccccc1	O=C([O-])C(=O)Nc1ccccc1	mol23292	O=C(O)C(=O)Nc1ccccc1
5.92000007629395	QSARToolbox	0	-1	CC(C)[C@@H]1C(=O)NC(=O)N(C(C)C)C1=O	CC(C)[c-]1c(=O)[nH]c(=O)n(C(C)C)c1=O,CC(C)[C@@H]1C(=O)[N-]C(=O)N(C(C)C)C1=O	mol34290	CC(C)C1C(=O)NC(=O)N(C(C)C)C1=O
4.11999988555908	QSARToolbox	0	-1	O=NN(O)c1ccccc1	O=NN([O-])c1ccccc1	mol33777	O=NN(O)c1ccccc1
4.15999984741211	QSARToolbox	0	-1	O=NN(O)c1ccccc1	O=NN([O-])c1ccccc1	mol33777	O=NN(O)c1ccccc1
1.89999997615814	QSARToolbox	1	0	N[C@H](C[SeH])C(O)=[OH+],[NH3+][C@H](C[SeH])C(=O)O,[NH3+][C@H](C[Se-])C(O)=[OH+]	N[C@H](C[Se-])C(O)=[OH+],N[C@H](C[SeH])C(=O)O,[NH3+][C@H](C[SeH])C(=O)[O-],[NH3+][C@H](C[Se-])C(=O)O	mol38580	NC(C[SeH])C(=O)O
10.4799995422363	QSARToolbox	0	-1	O[C@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	[O-][C@H](C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	mol31294	OC(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
3.89000010490417	QSARToolbox	0	-1	COC(=O)c1cccc(C(=O)O)c1	COC(=O)c1cccc(C(=O)[O-])c1	mol22747	COC(=O)c1cccc(C(=O)O)c1
3.89	AttenGpKa training set	0	-1	COC(=O)c1cccc(C(=O)O)c1	COC(=O)c1cccc(C(=O)[O-])c1	mol22747	COC(=O)c1cccc(C(=O)O)c1
3.0	QSARToolbox	1	0	O=S(=O)([O-])CC[NH+]1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CC[NH+](CCO)CC1,O=S(=O)(O)CCN1CCN(CC[OH2+])CC1,O=S(=O)(O)CC[NH+]1CCN(CCO)CC1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.51000022888184	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.40999984741211	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.5	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.44999980926514	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.57000017166138	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
7.51999998092651	QSARToolbox	0	-1	O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1,O=S(=O)(O)CCN1CCN(CCO)CC1,O=S(=O)([O-])CCN1CC[NH+](CCO)CC1	O=S(=O)(O)CCN1CCN(CC[O-])CC1,O=S(=O)([O-])CCN1CCN(CCO)CC1	mol28425	O=S(=O)(O)CCN1CCN(CCO)CC1
10.1999998092651	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.1700000762939	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.6300001144409	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.8299999237061	QSARToolbox	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
10.785	AttenGpKa training set	0	-1	CCOC(=O)CC#N	CCOC(=O)[CH-]C#N	mol27407	CCOC(=O)CC#N
11.3999996185303	QSARToolbox	0	-1	O=C(NCC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCCO,O=C(NCCO)C(=S)NCCO,O=C(NCCO)C(=[SH+])NCC[O-]	O=C([N-]CC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCC[O-],O=C(NCCO)C(=S)[N-]CCO,O=C(NCC[O-])C(=S)NCCO,O=C(NCC[O-])C(=[SH+])NCC[O-],O=C(NCCO)C(=S)NCC[O-],O=C([N-]CCO)C(=S)NCCO	mol34340	O=C(NCCO)C(=S)NCCO
11.3800001144409	QSARToolbox	0	-1	O=C(NCC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCCO,O=C(NCCO)C(=S)NCCO,O=C(NCCO)C(=[SH+])NCC[O-]	O=C([N-]CC[O-])C(=[SH+])NCCO,O=C([N-]CCO)C(=[SH+])NCC[O-],O=C(NCCO)C(=S)[N-]CCO,O=C(NCC[O-])C(=S)NCCO,O=C(NCC[O-])C(=[SH+])NCC[O-],O=C(NCCO)C(=S)NCC[O-],O=C([N-]CCO)C(=S)NCCO	mol34340	O=C(NCCO)C(=S)NCCO
15.3999996185303	QSARToolbox	0	-1	CC=CCO	CC=CC[O-]	mol33920	CC=CCO
15.4099998474121	QSARToolbox	0	-1	CC=CCO	CC=CC[O-]	mol33920	CC=CCO
1.5	QSARToolbox	1	0	C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@H](Cc1ccc([O-])cc1)C(=O)O,C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)[O-]	mol38581	C[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)[O-]
8.60999965667725	QSARToolbox	0	-1	NC(=O)C=Cc1ccc(O)cc1	[NH-]C(=O)C=Cc1ccc(O)cc1,NC(=O)C=Cc1ccc([O-])cc1	mol38582	NC(=O)C=Cc1ccc(O)cc1
2.63000011444092	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@@H]2SC1	mol38583	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
3.10999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.17000007629395	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.17000007629395	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
3.20000004768372	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.18000030517578	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
6.15999984741211	QSARToolbox	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
10.8900003433228	QSARToolbox	-1	-2	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	C[C@H](N)C(=O)[N-]CC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
3.19000005722046	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)NCC(=O)O,C[C@H](N)C(=O)NCC(O)=[OH+],C[C@H](N)C(=[OH+])NCC(=O)O	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	mol29422	CC(N)C(=O)NCC(=O)O
8.39	AttenGpKa training set	0	-1	C[C@H](N)C(=O)NCC(=O)O,C[C@H]([NH3+])C(=O)NCC(=O)[O-]	C[C@H](N)C(=O)NCC(=O)[O-],C[C@H](N)C(=O)[N-]CC(=O)O	mol29422	CC(N)C(=O)NCC(=O)O
4.55999994277954	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)[C@H]2C=C[C@@H]1C2	CC(=O)OCC1=C(C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol34142	CC(=O)OCC1=C(C(=O)O)C2C=CC1C2
13.3000001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)CCC	CCCCP(=O)(CCCC)[C-](O)CCC,CCC[CH-]P(=O)(CCCC)[C@H](O)CCC,CCCCP(=O)(CCCC)[C@H]([O-])CCC	mol34330	CCCCP(=O)(CCCC)C(O)CCC
1.62000000476837	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol23463	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
1.62	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol23463	O=C(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
10.1999998092651	QSARToolbox	0	-1	CC[C@H](O)c1ccc(O)c(OC)c1	CC[C@H]([O-])c1ccc(O)c(OC)c1,CC[C@H](O)c1ccc([O-])c(OC)c1	mol34288	CCC(O)c1ccc(O)c(OC)c1
10.1899995803833	QSARToolbox	0	-1	CC[C@H](O)c1ccc(O)c(OC)c1	CC[C@H]([O-])c1ccc(O)c(OC)c1,CC[C@H](O)c1ccc([O-])c(OC)c1	mol34288	CCC(O)c1ccc(O)c(OC)c1
9.75	QSARToolbox	-1	-2	CN[C@H](Cc1c(C)cc([O-])cc1C)C(=O)O,CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)[O-],C[NH2+][C@H](Cc1c(C)cc([O-])cc1C)C(=O)[O-]	CN[C@H](Cc1c(C)cc([O-])cc1C)C(=O)[O-]	mol38584	CNC(Cc1c(C)cc(O)cc1C)C(=O)O
7.94999980926514	QSARToolbox	0	-1	CCOCOCS	CCOCOC[S-]	mol38585	CCOCOCS
3.19000005722046	QSARToolbox	0	-1	O=C(O)C[Se]C1CCCCC1	O=C([O-])C[Se]C1CCCCC1	mol34369	O=C(O)C[Se]C1CCCCC1
2.54999995231628	QSARToolbox	0	-1	[NH3+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)(O)O)P(=O)(O)O,NCCC(O)(P(=O)(O)O)P(=O)(O)O	NCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCC([O-])(P(=O)(O)O)P(=O)(O)O	mol34027	NCCC(O)(P(=O)(O)O)P(=O)(O)O
5.82999992370606	QSARToolbox	-1	-2	NCCC(O)(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,NCCC([O-])(P(=O)(O)O)P(=O)(O)O	[NH3+]CCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,NCCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CCC([O-])(P(=O)([O-])O)P(=O)([O-])O,NCCC(O)(P(=O)([O-])[O-])P(=O)(O)O	mol34027	NCCC(O)(P(=O)(O)O)P(=O)(O)O
4.5	QSARToolbox	0	-1	CCP(=O)(CC)CCCC(=O)O	CCP(=O)(CC)CCCC(=O)[O-],CCP(=O)([CH-]CCC(=O)O)CC,C[CH-]P(=O)(CC)CCCC(=O)O	mol34430	CCP(=O)(CC)CCCC(=O)O
1.48000001907349	QSARToolbox	0	-1	O=C(O)CC(Br)(Br)C(=O)O	O=C([O-])CC(Br)(Br)C(=O)O,O=C(O)CC(Br)(Br)C(=O)[O-]	mol38586	O=C(O)CC(Br)(Br)C(=O)O
4.40000009536743	QSARToolbox	0	-1	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	mol23273	O=C(O)Cc1ccc(O)cc1
4.33	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(O)cc1	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	mol23273	O=C(O)Cc1ccc(O)cc1
10.145	AttenGpKa training set	-1	-2	O=C(O)Cc1ccc([O-])cc1,O=C([O-])Cc1ccc(O)cc1	O=C([O-])Cc1ccc([O-])cc1	mol23273	O=C(O)Cc1ccc(O)cc1
3.52999997138977	QSARToolbox	0	-1	Cc1ccc(SC2=CC(=O)C(O)=CC2=O)cc1	Cc1ccc(SC2=CC(=O)C([O-])=CC2=O)cc1	mol34313	Cc1ccc(SC2=CC(=O)C(O)=CC2=O)cc1
11.8000001907349	QSARToolbox	0	-1	CC=NO	CC=N[O-]	mol34255	CC=NO
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@@H]1C(=O)O,CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)[O-]	mol38587	CC1(C(=O)O)CC(C(=O)O)C(C)(C)C1
8.27999973297119	QSARToolbox	0	-1	CC(=O)C=Cc1ccc(O)cc1	[CH2-]C(=O)C=Cc1ccc(O)cc1,CC(=O)C=Cc1ccc([O-])cc1	mol38588	CC(=O)C=Cc1ccc(O)cc1
2.47000002861023	QSARToolbox	0	-1	O=C(O)CSC(SCC(=O)O)C(=O)O	O=C([O-])CSC(SCC(=O)O)C(=O)O,O=C(O)CSC(SCC(=O)O)C(=O)[O-]	mol34298	O=C(O)CSC(SCC(=O)O)C(=O)O
2.39000010490417	QSARToolbox	1	0	O=P(O)(O)C[NH+]1CCCCC1,OP(O)(=[OH+])CN1CCCCC1	O=P([O-])(O)C[NH+]1CCCCC1,O=P(O)(O)CN1CCCCC1	mol34279	O=P(O)(O)CN1CCCCC1
4.86999988555908	QSARToolbox	0	-1	O=C(O)c1cc(Br)c2cccccc1-2	O=C([O-])c1cc(Br)c2cccccc1-2	mol34436	O=C(O)c1cc(Br)c2cccccc1-2
1.02999997138977	QSARToolbox	0	-1	CCCCCOP(=O)(O)OCCCCC	CCCCCOP(=O)([O-])OCCCCC	mol33868	CCCCCOP(=O)(O)OCCCCC
13.1999998092651	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)CC	CCCCP(=O)(CCCC)[C@@H]([O-])CC,CCC[CH-]P(=O)(CCCC)[C@@H](O)CC,CCCCP(=O)(CCCC)[C-](O)CC	mol34328	CCCCP(=O)(CCCC)C(O)CC
13.1700000762939	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)CC	CCCCP(=O)(CCCC)[C@@H]([O-])CC,CCC[CH-]P(=O)(CCCC)[C@@H](O)CC,CCCCP(=O)(CCCC)[C-](O)CC	mol34328	CCCCP(=O)(CCCC)C(O)CC
8.15999984741211	QSARToolbox	0	-1	CSCC(=O)C=NO	CS[CH-]C(=O)C=NO,CSCC(=O)C=N[O-]	mol35086	CSCC(=O)C=NO
10.039999961853	QSARToolbox	0	-1	CSCC(=O)C=NO	CS[CH-]C(=O)C=NO,CSCC(=O)C=N[O-]	mol35086	CSCC(=O)C=NO
4.34000015258789	QSARToolbox	0	-1	O=C1C=C(O)CCC1	O=C1C=C([O-])CCC1	mol8694	O=C1C=C(O)CCC1
5.255	AttenGpKa training set	0	-1	O=C1C=C(O)CCC1	O=C1C=C([O-])CCC1	mol8694	O=C1C=C(O)CCC1
10.6999998092651	QSARToolbox	0	-1	CC1(C)CC[C@H](S(C)(=O)=O)C1=O	CC1(C)CC[C-](S(C)(=O)=O)C1=O	mol34146	CC1(C)CCC(S(C)(=O)=O)C1=O
3.58999991416931	QSARToolbox	0	-1	O=C(O)Cc1nsc2ccccc12,O=C([O-])Cc1[nH+]sc2ccccc12	O=C(O)[CH-]c1nsc2ccccc12,O=C([O-])Cc1nsc2ccccc12	mol34026	O=C(O)Cc1nsc2ccccc12
3.58999991416931	QSARToolbox	0	-1	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
2.11999988555908	QSARToolbox	2	1	[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
3.49	AttenGpKa training set	0	-1	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
1.98	AttenGpKa training set	2	1	[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O	N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=[OH+])NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(O)=[OH+],N[C@@H](CCC(=O)N[C@H](CS)C(=[OH+])NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=[OH+])N[C@H](C[S-])C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(O)=[OH+])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=[OH+])NCC(O)=[OH+])C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
9.69	AttenGpKa training set	-2	-3	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
8.75	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)[O-]	N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,N[C@@H](CCC(=O)[N-][C@H](C[S-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)[N-][C@H](CS)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[C@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-]	mol29479	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
2.70000004768372	QSARToolbox	2	1	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(O)=[OH+])=[NH+]CCC[C@H](N)C(=O)O,NC(N[C@H](CC(O)=[OH+])C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(O)=[OH+],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(O)=[OH+]	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)[O-])C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)[O-])=[NH+]CCC[C@H]([NH3+])C(=O)O	mol38589	NC(=NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O
1.62000000476837	QSARToolbox	2	1	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(O)=[OH+])=[NH+]CCC[C@H](N)C(=O)O,NC(N[C@H](CC(O)=[OH+])C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(O)=[OH+],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(O)=[OH+]	NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(O)=[OH+])C(=O)O,NC(N[C@H](CC(=O)[O-])C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)O,NC(=NCCC[C@H](N)C(=O)O)N[C@H](CC(=O)O)C(O)=[OH+],NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H](N)C(=O)O,NC(=NCCC[C@H]([NH3+])C(=O)O)N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)O)=[NH+]CCC[C@H]([NH3+])C(=O)[O-],NC(=NCCC[C@H](N)C(O)=[OH+])N[C@H](CC(=O)O)C(=O)O,NC(N[C@H](CC(=O)O)C(=O)[O-])=[NH+]CCC[C@H]([NH3+])C(=O)O	mol38589	NC(=NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O
5.98999977111816	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(O)c21	O=C([O-])c1cccc2c1[C@@H]1CC[C@H]2c2cccc(O)c21,O=C(O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc([O-])c21	mol34366	O=C(O)c1cccc2c1C1CCC2c2cccc(O)c21
1.51999998092651	QSARToolbox	0	-1	O=C(O)CC(=O)C(F)(F)F	O=C([O-])CC(=O)C(F)(F)F,O=C(O)[CH-]C(=O)C(F)(F)F	mol34209	O=C(O)CC(=O)C(F)(F)F
4.19999980926514	QSARToolbox	0	-1	O=C(O)N1CCNC1=O	O=C(O)N1CC[N-]C1=O,O=C([O-])N1CCNC1=O	mol34305	O=C(O)N1CCNC1=O
11.1999998092651	QSARToolbox	0	-1	COc1ccc(O[C@@](O)(CBr)c2ccccc2)cc1	COc1ccc(O[C@@]([O-])(CBr)c2ccccc2)cc1	mol34180	COc1ccc(OC(O)(CBr)c2ccccc2)cc1
11.2299995422363	QSARToolbox	0	-1	COc1ccc(O[C@@](O)(CBr)c2ccccc2)cc1	COc1ccc(O[C@@]([O-])(CBr)c2ccccc2)cc1	mol34180	COc1ccc(OC(O)(CBr)c2ccccc2)cc1
2.47000002861023	QSARToolbox	0	-1	CC(SCC(=O)O)(SCC(=O)O)C(=O)O	CC(SCC(=O)[O-])(SCC(=O)O)C(=O)O,CC(SCC(=O)O)(SCC(=O)O)C(=O)[O-]	mol34297	CC(SCC(=O)O)(SCC(=O)O)C(=O)O
5.42000007629395	QSARToolbox	0	-1	NS(=O)(=O)NC(=O)Cc1ccccc1	NS(=O)(=O)NC(=O)[CH-]c1ccccc1,NS(=O)(=O)[N-]C(=O)Cc1ccccc1,[NH-]S(=O)(=O)NC(=O)Cc1ccccc1	mol38590	NS(=O)(=O)NC(=O)Cc1ccccc1
11.3999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([C@@H](O)C(Br)(Br)Br)c1	O=[N+]([O-])c1cccc([C@@H]([O-])C(Br)(Br)Br)c1	mol34155	O=[N+]([O-])c1cccc(C(O)C(Br)(Br)Br)c1
4.76000022888184	QSARToolbox	0	-1	CC(=O)c1cc(C(=O)O)c2cccccc1-2	[CH2-]C(=O)c1cc(C(=O)O)c2cccccc1-2,CC(=O)c1cc(C(=O)[O-])c2cccccc1-2	mol34437	CC(=O)c1cc(C(=O)O)c2cccccc1-2
4.5	QSARToolbox	0	-1	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)O)C(=O)OC2	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)[O-])C(=O)OC2,COc1c(C)c2c(c([O-])c1CCC(C)=CCC(=O)O)C(=O)OC2	mol38591	COc1c(C)c2c(c(O)c1CCC(C)=CCC(=O)O)C(=O)OC2
1.24000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)Br	O=C(O)[C-](Cl)Br,O=C([O-])[C@@H](Cl)Br	mol33890	O=C(O)C(Cl)Br
2.52999997138977	QSARToolbox	0	-1	CC(C)C[NH+](CC(=O)[O-])CC(=O)O,CC(C)CN(CC(=O)O)CC(=O)O	CC(C)C[NH+](CC(=O)[O-])CC(=O)[O-],CC(C)CN(CC(=O)[O-])CC(=O)O	mol34440	CC(C)CN(CC(=O)O)CC(=O)O
4.59000015258789	QSARToolbox	0	-1	O=C(O)CCc1cccc(F)c1	O=C([O-])CCc1cccc(F)c1	mol23309	O=C(O)CCc1cccc(F)c1
4.59	AttenGpKa training set	0	-1	O=C(O)CCc1cccc(F)c1	O=C([O-])CCc1cccc(F)c1	mol23309	O=C(O)CCc1cccc(F)c1
5.61999988555908	QSARToolbox	0	-1	[NH3+][C@H](c1ccccc1)P(=O)([O-])O,N[C@H](c1ccccc1)P(=O)(O)O	N[C-](c1ccccc1)P(=O)(O)O,N[C@H](c1ccccc1)P(=O)([O-])O,[NH3+][C@H](c1ccccc1)P(=O)([O-])[O-]	mol34307	NC(c1ccccc1)P(=O)(O)O
9.25	QSARToolbox	-1	-2	N[C-](c1ccccc1)P(=O)(O)O,N[C@H](c1ccccc1)P(=O)([O-])O,[NH3+][C@H](c1ccccc1)P(=O)([O-])[O-]	N[C@H](c1ccccc1)P(=O)([O-])[O-],N[C-](c1ccccc1)P(=O)([O-])O	mol34307	NC(c1ccccc1)P(=O)(O)O
8.47999954223633	QSARToolbox	0	-1	O=c1cc(CCl)[nH]c(=O)[nH]1	O=c1cc(CCl)[n-]c(=O)[nH]1,O=c1cc([CH-]Cl)[nH]c(=O)[nH]1,O=c1cc(CCl)[nH]c(=O)[n-]1	mol33928	O=c1cc(CCl)[nH]c(=O)[nH]1
8.47500038146973	QSARToolbox	0	-1	O=c1cc(CCl)[nH]c(=O)[nH]1	O=c1cc(CCl)[n-]c(=O)[nH]1,O=c1cc([CH-]Cl)[nH]c(=O)[nH]1,O=c1cc(CCl)[nH]c(=O)[n-]1	mol33928	O=c1cc(CCl)[nH]c(=O)[nH]1
5.26000022888184	QSARToolbox	0	-1	O=C(O)c1cccc2cc3cccc(C(=O)O)c3cc12	O=C([O-])c1cccc2cc3cccc(C(=O)O)c3cc12	mol23150	O=C(O)c1cccc2cc3cccc(C(=O)O)c3cc12
4.34999990463257	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O
4.19999980926514	QSARToolbox	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
12.8	AttenGpKa training set	2	1	CN1C(=O)NC(=[OH+])CC1=[OH+],CN1C(=[OH+])CC(=O)NC1=[OH+],CN1C(=O)CC(=[OH+])NC1=[OH+]	CN1C(=O)NC(=O)CC1=[OH+],CN1C(=O)CC(=[OH+])NC1=O,CN1C(=O)CC(=O)NC1=[OH+]	mol29504	CN1C(=O)CC(=O)NC1=O
4.2	AttenGpKa training set	0	-1	CN1C(=O)CC(=O)NC1=O	CN1C(=O)CC(=O)[N-]C1=O,Cn1c(=O)[cH-]c(=O)[nH]c1=O	mol29504	CN1C(=O)CC(=O)NC1=O
3.85999989509583	QSARToolbox	0	-1	CC(=O)C=C(O)C(F)(F)F	CC(=O)C=C([O-])C(F)(F)F,[CH2-]C(=O)C=C(O)C(F)(F)F	mol34691	CC(=O)C=C(O)C(F)(F)F
3.92811989784241	QSARToolbox	0	-1	CC(=O)C=C(O)C(F)(F)F	CC(=O)C=C([O-])C(F)(F)F,[CH2-]C(=O)C=C(O)C(F)(F)F	mol34691	CC(=O)C=C(O)C(F)(F)F
3.98000001907349	QSARToolbox	0	-1	CSc1cc(C(=O)O)cs1	CSc1cc(C(=O)[O-])cs1	mol34141	CSc1cc(C(=O)O)cs1
3.13000011444092	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol35227	NC(Cc1ccccc1)C(=O)NCC(=O)O
3.09999990463257	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccccc1)C(=[OH+])NCC(=O)O	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	mol35227	NC(Cc1ccccc1)C(=O)NCC(=O)O
7.92999982833862	QSARToolbox	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
7.90000009536743	QSARToolbox	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
6.87	AttenGpKa training set	2	1	N[C@@H](CCCC[NH3+])C(=[OH+])NO,[NH3+]CCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H]([NH3+])C(=[OH+])NO	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
9.14	AttenGpKa training set	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)N[O-],NCCCC[C@H]([NH3+])C(=O)NO,NCCCC[C@H](N)C(=[OH+])NO,N[C@@H](CCCC[NH3+])C(=O)NO	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	mol31412	NCCCCC(N)C(=O)NO
10.6	AttenGpKa training set	0	-1	NCCCC[C@H]([NH3+])C(=O)N[O-],N[C@@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@H](N)C(=O)NO	NCCCC[C@H](N)C(=O)N[O-],NCCCC[C@H](N)C(=O)[N-]O	mol31412	NCCCCC(N)C(=O)NO
11.210000038147	QSARToolbox	0	-1	CC(C)(C)CS	CC(C)(C)C[S-]	mol38592	CC(C)(C)CS
10.6999998092651	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28401	CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.17000007629395	QSARToolbox	0	-1	Cc1ccc(Sc2ccc([NH3+])cc2C(=O)[O-])cc1,Cc1ccc(Sc2ccc(N)cc2C(=O)O)cc1	Cc1ccc(Sc2ccc(N)cc2C(=O)[O-])cc1	mol34123	Cc1ccc(Sc2ccc(N)cc2C(=O)O)cc1
4.15000009536743	QSARToolbox	0	-1	CC(C)(C)Oc1cccc(C(=O)O)c1	CC(C)(C)Oc1cccc(C(=O)[O-])c1	mol38593	CC(C)(C)Oc1cccc(C(=O)O)c1
7.19999980926514	QSARToolbox	0	-1	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)[N-]1	mol38594	O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
4.28000020980835	QSARToolbox	0	-1	CC(C)(CCC(=O)O)C(=O)O	CC(C)(CCC(=O)[O-])C(=O)O,CC(C)(CCC(=O)O)C(=O)[O-]	mol33815	CC(C)(CCC(=O)O)C(=O)O
9.14000034332275	QSARToolbox	0	-1	CCSC(=O)CC(C)=O	[CH2-]C(=O)CC(=O)SCC,CCSC(=O)[CH-]C(C)=O	mol34272	CCSC(=O)CC(C)=O
5.48999977111816	QSARToolbox	0	-1	N#Cc1cccc2cc3cccc(C(=O)O)c3cc12	N#Cc1cccc2cc3cccc(C(=O)[O-])c3cc12	mol23079	N#Cc1cccc2cc3cccc(C(=O)O)c3cc12
5.51999998092651	QSARToolbox	0	-1	O=C(O)c1cccc(CSC(F)(F)F)c1	O=C([O-])c1cccc(CSC(F)(F)F)c1	mol34225	O=C(O)c1cccc(CSC(F)(F)F)c1
8.17000007629395	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(Cl)cc1	CN([O-])C(=O)c1ccc(Cl)cc1	mol31426	CN(O)C(=O)c1ccc(Cl)cc1
8.17	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(Cl)cc1	CN([O-])C(=O)c1ccc(Cl)cc1	mol31426	CN(O)C(=O)c1ccc(Cl)cc1
5.32000017166138	QSARToolbox	0	-1	O=C(O)c1cccc2c1Cc1c(cccc1C(=O)O)C2	O=C([O-])c1cccc2c1Cc1c(cccc1C(=O)O)C2	mol23160	O=C(O)c1cccc2c1Cc1c(cccc1C(=O)O)C2
6.25	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@H]1C[C@H]2CCC[C@H]2C1	mol38595	O=C(O)C1CC2CCCC2C1
16.0	QSARToolbox	0	-1	C[C@@H]1NCCc2c1[nH]c1ccccc21	C[C@@H]1NCCc2c1[n-]c1ccccc21	mol34050	CC1NCCc2c1[nH]c1ccccc21
7.98000001907349	QSARToolbox	0	-1	C=CCC1(CCCC)C(=O)NC(=O)NC1=O	C=CCC1(CCCC)C(=O)[N-]C(=O)NC1=O	mol33847	C=CCC1(CCCC)C(=O)NC(=O)NC1=O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O
8.51	AttenGpKa training set	0	-1	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	mol29441	CC(C)CC(NC(=O)C(C)N)C(=O)O
3.84999990463257	QSARToolbox	0	-1	COP(=O)(OC)c1cccc(C(=O)O)c1	COP(=O)(OC)c1cccc(C(=O)[O-])c1	mol11055	COP(=O)(OC)c1cccc(C(=O)O)c1
3.85	AttenGpKa training set	0	-1	COP(=O)(OC)c1cccc(C(=O)O)c1	COP(=O)(OC)c1cccc(C(=O)[O-])c1	mol11055	COP(=O)(OC)c1cccc(C(=O)O)c1
3.23000001907349	QSARToolbox	0	-1	Cc1ccc(-c2n[nH+]nn2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+]nnn2CC(=O)[O-])cc1,Cc1ccc(-c2nnnn2CC(=O)O)cc1,Cc1ccc(-c2nn[nH+]n2CC(=O)[O-])cc1	Cc1ccc(-c2nnnn2[CH-]C(=O)O)cc1,Cc1ccc(-c2nnnn2CC(=O)[O-])cc1	mol25986	Cc1ccc(-c2nnnn2CC(=O)O)cc1
-2.95	AttenGpKa training set	2	1	Cc1ccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+][nH+]nn2CC(=O)O)cc1,Cc1ccc(-c2[nH+]nnn2CC(O)=[OH+])cc1,Cc1ccc(-c2n[nH+]nn2CC(O)=[OH+])cc1,Cc1ccc(-c2[nH+]n[nH+]n2CC(=O)O)cc1,Cc1ccc(-c2nn[nH+]n2CC(O)=[OH+])cc1,Cc1ccc(-c2n[nH+][nH+]n2CC(=O)O)cc1	Cc1ccc(-c2[nH+]nnn2CC(=O)O)cc1,Cc1ccc(-c2n[nH+]nn2CC(=O)O)cc1,Cc1ccc(-c2n[nH+][nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+]n[nH+]n2CC(=O)[O-])cc1,Cc1ccc(-c2[nH+][nH+]nn2CC(=O)[O-])cc1,Cc1ccc(-c2nnnn2CC(O)=[OH+])cc1,Cc1ccc(-c2nn[nH+]n2CC(=O)O)cc1	mol25986	Cc1ccc(-c2nnnn2CC(=O)O)cc1
2.4300000667572	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc(F)cc1	O=C([O-])C(=O)Nc1ccc(F)cc1	mol23368	O=C(O)C(=O)Nc1ccc(F)cc1
2.43	AttenGpKa training set	0	-1	O=C(O)C(=O)Nc1ccc(F)cc1	O=C([O-])C(=O)Nc1ccc(F)cc1	mol23368	O=C(O)C(=O)Nc1ccc(F)cc1
1.95000004768372	QSARToolbox	0	-1	CCCCC[P@](=O)(O)OCC	CCCC[CH-][P@](=O)(O)OCC,CCCCC[P@](=O)([O-])OCC	mol34178	CCCCCP(=O)(O)OCC
1.29999995231628	QSARToolbox	1	0	O=C(O)CCNc1ccccc1C(O)=[OH+],O=C(O)c1ccccc1NCCC(O)=[OH+],O=C(O)CC[NH2+]c1ccccc1C(=O)O	O=C([O-])CC[NH2+]c1ccccc1C(=O)O,O=C(O)CC[NH2+]c1ccccc1C(=O)[O-],O=C(O)CCNc1ccccc1C(=O)O	mol34276	O=C(O)CCNc1ccccc1C(=O)O
13.1000003814697	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(OC)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(OC)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	mol34333	CCCCP(=O)(CCCC)C(O)c1ccc(OC)cc1
13.0500001907349	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(OC)cc1,CCCCP(=O)(CCCC)[C-](O)c1ccc(OC)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(OC)cc1	mol34333	CCCCP(=O)(CCCC)C(O)c1ccc(OC)cc1
15.5	QSARToolbox	0	-1	C=CCCO	C=CCC[O-]	mol38596	C=CCCO
9.77999973297119	QSARToolbox	0	-1	CCOC(=O)N(C)O	CCOC(=O)N(C)[O-]	mol34271	CCOC(=O)N(C)O
3.04999995231628	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1	O=C([O-])Cn1nnnc1-c1cccc([N+](=O)[O-])c1,O=C(O)[CH-]n1nnnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
-4.4	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+][nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+]n[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+][nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc([N+](=O)[O-])c1	O=C(O)Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+]n[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1n[nH+][nH+]c1-c1cccc([N+](=O)[O-])c1,O=C([O-])Cn1[nH+][nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
3.13000011444092	QSARToolbox	1	0	N[C@H](Cc1ccc(O)cc1)C(=[OH+])NCC(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)NCC(O)=[OH+],[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	mol38597	NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
3.30999994277954	QSARToolbox	0	-1	O=C(O)C[Se][Se]CC(=O)O	O=C([O-])C[Se][Se]CC(=O)O	mol34299	O=C(O)C[Se][Se]CC(=O)O
4.19000005722046	QSARToolbox	0	-1	O=C(O)C[Se][Se]CC(=O)O	O=C([O-])C[Se][Se]CC(=O)O	mol34299	O=C(O)C[Se][Se]CC(=O)O
3.50999999046326	QSARToolbox	1	0	[NH3+]CC(=O)Nc1cccc(C(=O)O)c1,NCC(=O)Nc1cccc(C(O)=[OH+])c1,NCC(=[OH+])Nc1cccc(C(=O)O)c1	NCC(=O)Nc1cccc(C(=O)O)c1,[NH3+]CC(=O)Nc1cccc(C(=O)[O-])c1	mol34222	NCC(=O)Nc1cccc(C(=O)O)c1
8.31999969482422	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	CN(C)S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1	mol34131	CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
7.44999980926514	QSARToolbox	0	-1	Cc1cc[nH+]c(N=Cc2ccc([O-])cc2)n1,Cc1ccnc(N=Cc2ccc([O-])cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([O-])cc2)n1,Cc1ccnc(N=Cc2ccc(O)cc2)n1	Cc1ccnc(N=Cc2ccc([O-])cc2)n1	mol34170	Cc1ccnc(N=Cc2ccc(O)cc2)n1
3.09999990463257	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1,O=C([O-])Cn1n[nH+]nc1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C([O-])Cn1nn[nH+]c1-c1ccc(Cl)cc1	O=C([O-])Cn1nnnc1-c1ccc(Cl)cc1,O=C(O)[CH-]n1nnnc1-c1ccc(Cl)cc1	mol26011	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1
-3.73	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1ccc(Cl)cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1n[nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1nn[nH+]c1-c1ccc(Cl)cc1,OC(=[OH+])Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Cl)cc1	O=C(O)Cn1[nH+]nnc1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccc(Cl)cc1,OC(=[OH+])Cn1nnnc1-c1ccc(Cl)cc1,O=C(O)Cn1n[nH+]nc1-c1ccc(Cl)cc1,O=C(O)Cn1nn[nH+]c1-c1ccc(Cl)cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc(Cl)cc1	mol26011	O=C(O)Cn1nnnc1-c1ccc(Cl)cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C([O-])Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1	mol26018	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
-5.19	AttenGpKa training set	2	1	O=C(O)Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1nc(-c2cccc([N+](=O)[O-])c2)[nH+][nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2cccc([N+](=O)[O-])c2)[nH+]1	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C([O-])Cn1nc(-c2cccc([N+](=O)[O-])c2)[nH+][nH+]1,O=C(O)Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1,O=C([O-])Cn1[nH+]nc(-c2cccc([N+](=O)[O-])c2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)[nH+]1	mol26018	O=C(O)Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
5.26000022888184	QSARToolbox	0	-1	O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1	O=C([O-])c1cccc(CS(=O)(=O)C(F)(F)F)c1,O=C(O)c1cccc([CH-]S(=O)(=O)C(F)(F)F)c1	mol36712	O=C(O)c1cccc(CS(=O)(=O)C(F)(F)F)c1
3.86999988555908	QSARToolbox	0	-1	CC(C)(C)C(=O)Oc1ccccc1C(=O)O	CC(C)(C)C(=O)Oc1ccccc1C(=O)[O-]	mol34268	CC(C)(C)C(=O)Oc1ccccc1C(=O)O
4.67999982833862	QSARToolbox	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
2.14000010490417	QSARToolbox	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
2.47000002861023	QSARToolbox	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
4.6399998664856	QSARToolbox	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
2.25	AttenGpKa training set	0	-1	O=C(O)CCC(=O)C(=O)O	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
4.965	AttenGpKa training set	-1	-2	O=C([O-])CCC(=O)C(=O)O,O=C(O)CCC(=O)C(=O)[O-]	O=C([O-])CCC(=O)C(=O)[O-]	mol22304	O=C(O)CCC(=O)C(=O)O
3.03999996185303	QSARToolbox	1	0	NC(=[OH+])N[C@H](C(=O)O)c1ccccc1,NC(=O)N[C@H](C(O)=[OH+])c1ccccc1	NC(=O)N[C@H](C(=O)O)c1ccccc1	mol29348	NC(=O)NC(C(=O)O)c1ccccc1
3.04	AttenGpKa training set	1	0	NC(=[OH+])N[C@H](C(=O)O)c1ccccc1,NC(=O)N[C@H](C(O)=[OH+])c1ccccc1	NC(=O)N[C@H](C(=O)O)c1ccccc1	mol29348	NC(=O)NC(C(=O)O)c1ccccc1
2.70000004768372	QSARToolbox	0	-1	S=C(S)Nc1ccccc1	S=C([S-])Nc1ccccc1,S=C(S)[N-]c1ccccc1	mol34419	S=C(S)Nc1ccccc1
9.65999984741211	QSARToolbox	0	-1	OC(O)C(Cl)(Cl)Cl	[O-]C(O)C(Cl)(Cl)Cl	mol31177	OC(O)C(Cl)(Cl)Cl
9.85	AttenGpKa training set	0	-1	OC(O)C(Cl)(Cl)Cl	[O-]C(O)C(Cl)(Cl)Cl	mol31177	OC(O)C(Cl)(Cl)Cl
11.6999998092651	QSARToolbox	0	-1	O=C(NCCCO)C(=S)NCCCO,O=C(NCCC[O-])C(=[SH+])NCCCO,O=C(NCCCO)C(=[SH+])NCCC[O-],O=C([N-]CCCO)C(=[SH+])NCCCO	O=C(NCCC[O-])C(=[SH+])NCCC[O-],O=C(NCCCO)C(=S)NCCC[O-],O=C(NCCC[O-])C(=S)NCCCO,O=C(NCCCO)C(=S)[N-]CCCO,O=C([N-]CCCO)C(=[SH+])NCCC[O-],O=C([N-]CCC[O-])C(=[SH+])NCCCO,O=C([N-]CCCO)C(=S)NCCCO	mol34341	O=C(NCCCO)C(=S)NCCCO
11.7299995422363	QSARToolbox	0	-1	O=C(NCCCO)C(=S)NCCCO,O=C(NCCC[O-])C(=[SH+])NCCCO,O=C(NCCCO)C(=[SH+])NCCC[O-],O=C([N-]CCCO)C(=[SH+])NCCCO	O=C(NCCC[O-])C(=[SH+])NCCC[O-],O=C(NCCCO)C(=S)NCCC[O-],O=C(NCCC[O-])C(=S)NCCCO,O=C(NCCCO)C(=S)[N-]CCCO,O=C([N-]CCCO)C(=[SH+])NCCC[O-],O=C([N-]CCC[O-])C(=[SH+])NCCCO,O=C([N-]CCCO)C(=S)NCCCO	mol34341	O=C(NCCCO)C(=S)NCCCO
3.00999999046326	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O,O=C(O)[C@@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	mol38598	O=C(O)C(O)C(O)C(O)C(O)C(=O)O
3.92000007629395	QSARToolbox	0	-1	[NH3+]c1ccc(Sc2ccc(Cl)cc2)c(C(=O)[O-])c1,Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1	Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)[O-])c1	mol34124	Nc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1
3.3199999332428	QSARToolbox	0	-1	O=C1CC(=O)[C@@H](c2ccccc2)O1	O=C1[CH-]C(=O)[C@@H](c2ccccc2)O1,O=C1CC(=O)[C-](c2ccccc2)O1	mol38599	O=C1CC(=O)C(c2ccccc2)O1
5.07999992370606	QSARToolbox	0	-1	O=C([O-])c1cccc([NH+]=[NH+]c2ccc([O-])cc2)c1,O=C(O)c1cccc(N=Nc2ccc(O)cc2)c1,O=C([O-])c1cccc([NH+]=Nc2ccc(O)cc2)c1,O=C(O)c1cccc(N=[NH+]c2ccc([O-])cc2)c1,O=C(O)c1cccc([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc(N=[NH+]c2ccc(O)cc2)c1	O=C(O)c1cccc(N=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1cccc(N=Nc2ccc(O)cc2)c1,O=C([O-])c1cccc(N=[NH+]c2ccc([O-])cc2)c1	mol34339	O=C(O)c1cccc(N=Nc2ccc(O)cc2)c1
3.51999998092651	QSARToolbox	0	-1	O=C([O-])C[NH2+]c1ccc([N+](=O)[O-])cc1,O=C(O)CNc1ccc([N+](=O)[O-])cc1	O=C([O-])CNc1ccc([N+](=O)[O-])cc1	mol23421	O=C(O)CNc1ccc([N+](=O)[O-])cc1
3.87	AttenGpKa training set	0	-1	O=C([O-])C[NH2+]c1ccc([N+](=O)[O-])cc1,O=C(O)CNc1ccc([N+](=O)[O-])cc1	O=C([O-])CNc1ccc([N+](=O)[O-])cc1	mol23421	O=C(O)CNc1ccc([N+](=O)[O-])cc1
10.1000003814697	QSARToolbox	0	-1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	CC(C)(c1ccc([O-])cc1)c1ccc(O)cc1	mol38600	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
3.58999991416931	QSARToolbox	0	-1	Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)O)c1C	Cc1cc(C)c(C(=O)[O-])c(C(C)(C)C(=O)O)c1C,Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)[O-])c1C	mol34133	Cc1cc(C)c(C(=O)O)c(C(C)(C)C(=O)O)c1C
6.1399998664856	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])O)c1	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1	mol29042	O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
6.14	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])O)c1	O=[N+]([O-])c1ccc(Br)c(P(=O)([O-])[O-])c1	mol29042	O=[N+]([O-])c1ccc(Br)c(P(=O)(O)O)c1
4.03000020980835	QSARToolbox	0	-1	C=C(CCC(=O)O)C(=O)O	C=C(CCC(=O)O)C(=O)[O-],C=C(CCC(=O)[O-])C(=O)O	mol33857	C=C(CCC(=O)O)C(=O)O
4.32999992370606	QSARToolbox	0	-1	O=c1[nH]c(=O)n(-c2ccccc2)o1	O=c1[n-]c(=O)n(-c2ccccc2)o1	mol38601	O=c1[nH]c(=O)n(-c2ccccc2)o1
5.51999998092651	QSARToolbox	0	-1	Oc1c(F)c(F)cc(F)c1F	[O-]c1c(F)c(F)cc(F)c1F	mol30563	Oc1c(F)c(F)cc(F)c1F
5.6	AttenGpKa training set	0	-1	Oc1c(F)c(F)cc(F)c1F	[O-]c1c(F)c(F)cc(F)c1F	mol30563	Oc1c(F)c(F)cc(F)c1F
4.57000017166138	QSARToolbox	-1	-2	O=P([O-])(O)C[NH+](CP(=O)([O-])O)C1CCCCC1,O=P([O-])(O)CN(CP(=O)(O)O)C1CCCCC1,O=P(O)(O)[CH-]N(CP(=O)(O)O)C1CCCCC1,O=P([O-])([O-])C[NH+](CP(=O)(O)O)C1CCCCC1	O=P([O-])([O-])CN(CP(=O)(O)O)C1CCCCC1,O=P([O-])([O-])C[NH+](CP(=O)([O-])O)C1CCCCC1,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)C1CCCCC1,O=P([O-])(O)CN(CP(=O)([O-])O)C1CCCCC1,O=P(O)(O)[CH-]N(CP(=O)([O-])O)C1CCCCC1,O=P([O-])(O)[CH-]N(CP(=O)(O)O)C1CCCCC1	mol34287	O=P(O)(O)CN(CP(=O)(O)O)C1CCCCC1
9.35000038146973	QSARToolbox	0	-1	Oc1ccc2c(c1)NNC2,[O-]c1ccc2c(c1)[NH2+]NC2,[O-]c1ccc2c(c1)N[NH2+]C2	[O-]c1ccc2c(c1)NNC2	mol38602	Oc1ccc2c(c1)NNC2
3.39000010490417	QSARToolbox	1	0	CSCC[C@@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O,CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol38603	CSCCC(N)C(=O)NC(CC(C)C)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)C(=O)C(=O)C(=O)O	O=C([O-])C(=O)C(=O)C(=O)O	mol33956	O=C(O)C(=O)C(=O)C(=O)O
3.03999996185303	QSARToolbox	1	0	CN(CC(=O)O)C(=O)CNC(=O)CNC(=[OH+])CN,CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)C[NH3+],CN(CC(=O)O)C(=[OH+])CNC(=O)CNC(=O)CN,CN(CC(=O)O)C(=O)CNC(=[OH+])CNC(=O)CN,CN(CC(O)=[OH+])C(=O)CNC(=O)CNC(=O)CN	CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN,CN(CC(=O)[O-])C(=O)CNC(=O)CNC(=O)C[NH3+]	mol34153	CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN
3.44000005722046	QSARToolbox	0	-1	O=C(O)c1ccc(S(=O)(=O)CCl)cc1	O=C([O-])c1ccc(S(=O)(=O)CCl)cc1,O=C(O)c1ccc(S(=O)(=O)[CH-]Cl)cc1	mol34000	O=C(O)c1ccc(S(=O)(=O)CCl)cc1
1.63999998569489	QSARToolbox	0	-1	CCCCNS(=O)(=O)O,CCCC[NH2+]S(=O)(=O)[O-]	CCCCNS(=O)(=O)[O-],CCCC[N-]S(=O)(=O)O	mol34418	CCCCNS(=O)(=O)O
1.87999999523163	QSARToolbox	0	-1	CCCCNS(=O)(=O)O,CCCC[NH2+]S(=O)(=O)[O-]	CCCCNS(=O)(=O)[O-],CCCC[N-]S(=O)(=O)O	mol34418	CCCCNS(=O)(=O)O
3.57999992370605	QSARToolbox	0	-1	O=C1C=C(Sc2ccccc2)C(=O)C=C1O	O=C1C=C(Sc2ccccc2)C(=O)C=C1[O-]	mol34312	O=C1C=C(Sc2ccccc2)C(=O)C=C1O
3.26999998092651	QSARToolbox	1	0	O=C(O)CNC(=[OH+])CNC(=O)CNC(=O)[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=[OH+])[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=[OH+])CNC(=O)[C@@H]1CCCN1,O=C(CNC(=O)CNC(=O)[C@@H]1CCCN1)NCC(O)=[OH+]	O=C([O-])CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1	mol38604	O=C(O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1
0.850000023841858	QSARToolbox	0	-1	C[P@](=O)(O)F	[CH2-][P@](=O)(O)F	mol33832	CP(=O)(O)F
1.94000005722046	QSARToolbox	0	-1	C[P@](=O)(O)F	[CH2-][P@](=O)(O)F	mol33832	CP(=O)(O)F
3.79999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)Nc1ccccc1	O=C([O-])CNC(=O)Nc1ccccc1,O=C(O)CNC(=O)[N-]c1ccccc1,O=C(O)C[N-]C(=O)Nc1ccccc1	mol34270	O=C(O)CNC(=O)Nc1ccccc1
3.27999997138977	QSARToolbox	0	-1	CSc1csc(C(=O)O)c1	CSc1csc(C(=O)[O-])c1	mol34156	CSc1csc(C(=O)O)c1
0.889999985694885	QSARToolbox	0	-1	O=P(O)(O)OC(CCl)CCl	O=P([O-])(O)OC(CCl)CCl	mol33991	O=P(O)(O)OC(CCl)CCl
4.82999992370606	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol33960	O=C(O)CCN(CCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
2.9300000667572	QSARToolbox	1	0	N[C@H](CO)C(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,N[C@H](C[OH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)O,N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(O)=[OH+]	N[C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol38605	NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O
1.73000001907349	QSARToolbox	0	-1	O=C(O)[C@@](F)([N+](=O)[O-])C(F)(F)F	O=C([O-])[C@@](F)([N+](=O)[O-])C(F)(F)F	mol34215	O=C(O)C(F)([N+](=O)[O-])C(F)(F)F
3.33999991416931	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=[OH+],CC[C@H](C)[C@H](NC(=[OH+])[C@H](C)N)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	mol38606	CCC(C)C(NC(=O)C(C)N)C(=O)O
13.3999996185303	QSARToolbox	0	-1	Cc1ccc(S[C@H]2CC(=O)N2)cc1	Cc1ccc(S[C@H]2CC(=O)[N-]2)cc1	mol13810	Cc1ccc(SC2CC(=O)N2)cc1
2.50999999046326	QSARToolbox	0	-1	CCCS(=O)(=O)CCC(=O)O	CCCS(=O)(=O)CCC(=O)[O-]	mol34368	CCCS(=O)(=O)CCC(=O)O
7.25	QSARToolbox	0	-1	CCOC(=O)C(C#[NH+])=Cc1ccc([O-])c(O)c1,CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1,CCOC(=O)C(C#[NH+])=Cc1ccc(O)c([O-])c1	CCOC(=O)C(C#N)=Cc1ccc(O)c([O-])c1,CCOC(=O)C(C#[NH+])=Cc1ccc([O-])c([O-])c1,CCOC(=O)C(C#N)=Cc1ccc([O-])c(O)c1	mol38607	CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1
2.67000007629395	QSARToolbox	-1	-2	COc1ccc(Cl)c(C(=O)O)c1C(=O)[O-],COc1ccc(Cl)c(C(=O)[O-])c1C(=O)O	COc1ccc(Cl)c(C(=O)[O-])c1C(=O)[O-]	mol34157	COc1ccc(Cl)c(C(=O)O)c1C(=O)O
0.800000011920929	QSARToolbox	1	0	Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=[OH+])n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=[OH+])[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2[OH2+])c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH+]1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1	mol38608	Nc1ccn(C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)n1
4.67999982833862	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)[C@H]2CC[C@@H]1C2	CC(=O)OCC1=C(C(=O)[O-])[C@H]2CC[C@@H]1C2	mol34143	CC(=O)OCC1=C(C(=O)O)C2CCC1C2
3.14000010490417	QSARToolbox	0	-1	O=C([O-])Cn1[nH+]nnc1-c1cccc(Br)c1,O=C([O-])Cn1n[nH+]nc1-c1cccc(Br)c1,O=C(O)Cn1nnnc1-c1cccc(Br)c1,O=C([O-])Cn1nn[nH+]c1-c1cccc(Br)c1	O=C(O)[CH-]n1nnnc1-c1cccc(Br)c1,O=C([O-])Cn1nnnc1-c1cccc(Br)c1	mol26042	O=C(O)Cn1nnnc1-c1cccc(Br)c1
2.29999995231628	QSARToolbox	1	0	N=C(N)SCC(O)=[OH+],NC(=[NH2+])SCC(=O)O	N=C(N)SCC(=O)O,NC(=[NH2+])SCC(=O)[O-]	mol33873	N=C(N)SCC(=O)O
2.96000003814697	QSARToolbox	0	-1	CCCCC(C(=O)O)C(=O)O	CCCC[C-](C(=O)O)C(=O)O,CCCCC(C(=O)[O-])C(=O)O	mol38609	CCCCC(C(=O)O)C(=O)O
3.96000003814697	QSARToolbox	0	-1	O=C(O)Cc1ccccc1F	O=C([O-])Cc1ccccc1F	mol23276	O=C(O)Cc1ccccc1F
4.17	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1F	O=C([O-])Cc1ccccc1F	mol23276	O=C(O)Cc1ccccc1F
3.76999998092651	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc([N+](=O)[O-])cc1	O=[N+]([O-])[N-]c1ccc([N+](=O)[O-])cc1	mol23835	O=[N+]([O-])Nc1ccc([N+](=O)[O-])cc1
4.57999992370606	QSARToolbox	0	-1	O=Cc1ccc(O)c([N+](=O)[O-])c1	O=Cc1ccc([O-])c([N+](=O)[O-])c1	mol30572	O=Cc1ccc(O)c([N+](=O)[O-])c1
4.58	AttenGpKa training set	0	-1	O=Cc1ccc(O)c([N+](=O)[O-])c1	O=Cc1ccc([O-])c([N+](=O)[O-])c1	mol30572	O=Cc1ccc(O)c([N+](=O)[O-])c1
8.69999980926514	QSARToolbox	0	-1	CC(=O)OCC(=O)C(C)=NO	CC(=O)OCC(=O)C(C)=N[O-],CC(=O)O[CH-]C(=O)C(C)=NO	mol38610	CC(=O)OCC(=O)C(C)=NO
13.0	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
13.039999961853	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
13.05	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1,O=C([N-]CO)c1ccc(Cl)cc1	O=C([N-]C[O-])c1ccc(Cl)cc1	mol27228	O=C(NCO)c1ccc(Cl)cc1
11.6000003814697	QSARToolbox	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
13.0	QSARToolbox	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
13.82	AttenGpKa training set	0	-1	NC(=O)c1ccccc1	[NH-]C(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
-1.863333333	AttenGpKa training set	1	0	NC(=[OH+])c1ccccc1	NC(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
5.0	AttenGpKa training set	1	0	NC(=[OH+])c1ccccc1	NC(=O)c1ccccc1	mol3439	NC(=O)c1ccccc1
6.0	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C1	O=C1[CH-]N(Cc2ccccc2)C(=O)C1,O=C1[CH-]C(=O)N(Cc2ccccc2)C1	mol38611	O=C1CC(=O)N(Cc2ccccc2)C1
3.5	QSARToolbox	0	-1	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O	O=C(CCl)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,O=C([CH-]Cl)N[C@@H](Cc1ccc(O)cc1)C(=O)O,O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],O=C(CCl)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol38612	O=C(CCl)NC(Cc1ccc(O)cc1)C(=O)O
4.09999990463257	QSARToolbox	0	-1	Nc1cccc(OS(=O)(=O)O)c1,[NH3+]c1cccc(OS(=O)(=O)[O-])c1	Nc1cccc(OS(=O)(=O)[O-])c1	mol34338	Nc1cccc(OS(=O)(=O)O)c1
12.2399997711182	QSARToolbox	0	-1	OCCC(Cl)(Cl)Cl	[O-]CCC(Cl)(Cl)Cl	mol38613	OCCC(Cl)(Cl)Cl
7.84999990463257	QSARToolbox	0	-1	O=C1C=CC(=O)c2c(O)ccc(O)c21	O=C1C=CC(=O)c2c(O)ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
8.19999980926514	QSARToolbox	0	-1	O=C1C=CC(=O)c2c(O)ccc(O)c21	O=C1C=CC(=O)c2c(O)ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
10.6999998092651	QSARToolbox	-1	-2	O=C1C=CC(=O)c2c(O)ccc([O-])c21	O=C1C=CC(=O)c2c([O-])ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
10.6000003814697	QSARToolbox	-1	-2	O=C1C=CC(=O)c2c(O)ccc([O-])c21	O=C1C=CC(=O)c2c([O-])ccc([O-])c21	mol33790	O=C1C=CC(=O)c2c(O)ccc(O)c21
7.63000011444092	QSARToolbox	0	-1	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12	O=c1c(-c2ccc(O)cc2)coc2cc([O-])cc(O)c12,O=c1c(-c2ccc([O-])cc2)coc2cc(O)cc(O)c12,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc([O-])c12	mol38614	O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
4.67999982833862	QSARToolbox	0	-1	CCOP(=O)(CCCCC(=O)O)OCC	CCOP(=O)([CH-]CCCC(=O)O)OCC,CCOP(=O)(CCCCC(=O)[O-])OCC	mol34429	CCOP(=O)(CCCCC(=O)O)OCC
4.51000022888184	QSARToolbox	0	-1	O=C([O-])C[NH+](CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](CCC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol34441	O=C(O)CN(CCCN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
6.55999994277954	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])CS,COC(=[OH+])[C@@H](N)CS,COC(=[OH+])[C@@H]([NH3+])C[S-]	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS
9.08	AttenGpKa training set	0	-1	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	COC(=O)[C@@H](N)C[S-]	mol29314	COC(=O)C(N)CS
6.47	AttenGpKa training set	1	0	COC(=O)[C@@H]([NH3+])CS,COC(=[OH+])[C@@H](N)CS,COC(=[OH+])[C@@H]([NH3+])C[S-]	COC(=O)[C@@H]([NH3+])C[S-],COC(=[OH+])[C@@H](N)C[S-],COC(=O)[C@@H](N)CS	mol29314	COC(=O)C(N)CS
4.67999982833862	QSARToolbox	0	-1	CC(C)(C)Oc1ccc(C(=O)O)cc1	CC(C)(C)Oc1ccc(C(=O)[O-])cc1	mol38615	CC(C)(C)Oc1ccc(C(=O)O)cc1
12.8999996185303	QSARToolbox	0	-1	COC(=O)CC(=O)OC	COC(=O)[CH-]C(=O)OC	mol27415	COC(=O)CC(=O)OC
3.65000009536743	QSARToolbox	0	-1	CCCSC1=CC(=O)C(O)=CC1=O	CCCSC1=CC(=O)C([O-])=CC1=O	mol34316	CCCSC1=CC(=O)C(O)=CC1=O
7.05000019073486	QSARToolbox	0	-1	COc1ccc([C@@H](C)C(=O)O)cc1	COc1ccc([C@@H](C)C(=O)[O-])cc1	mol23355	COc1ccc(C(C)C(=O)O)cc1
2.99000000953674	QSARToolbox	1	0	OC(=[OH+])CNc1cccc2cccnc12,O=C([O-])C[NH2+]c1cccc2ccc[nH+]c12,O=C(O)C[NH2+]c1cccc2cccnc12,O=C(O)CNc1cccc2ccc[nH+]c12	O=C([O-])CNc1cccc2ccc[nH+]c12,O=C([O-])C[NH2+]c1cccc2cccnc12,O=C(O)CNc1cccc2cccnc12	mol34324	O=C(O)CNc1cccc2cccnc12
4.59999990463257	QSARToolbox	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
4.78999996185303	QSARToolbox	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
4.695	AttenGpKa training set	0	-1	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C,CC(=O)[N-]c1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	mol29825	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
13.0	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
13.039999961853	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
13.04	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc(Cl)cc1Cl,O=C([N-]CO)c1ccc(Cl)cc1Cl	O=C([N-]C[O-])c1ccc(Cl)cc1Cl	mol27259	O=C(NCO)c1ccc(Cl)cc1Cl
5.30999994277954	QSARToolbox	0	-1	O=C(O)CCP(=O)(c1ccccc1)c1ccccc1	O=C(O)C[CH-]P(=O)(c1ccccc1)c1ccccc1,O=C([O-])CCP(=O)(c1ccccc1)c1ccccc1	mol34345	O=C(O)CCP(=O)(c1ccccc1)c1ccccc1
8.27999973297119	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc(C)cc1	mol34112	COC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1
12.1000003814697	QSARToolbox	0	-1	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	CC1(C)[N-]C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	mol34120	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
12.1099996566772	QSARToolbox	0	-1	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	CC1(C)[N-]C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O	mol34120	CC1(C)NC(=O)N(c2ccc(F)c(C(F)(F)F)c2)C1=O
12.3999996185303	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(Cl)(Cl)Cl)cc1	CN(C)c1ccc([C@H]([O-])C(Cl)(Cl)Cl)cc1	mol34445	CN(C)c1ccc(C(O)C(Cl)(Cl)Cl)cc1
12.4200000762939	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(Cl)(Cl)Cl)cc1	CN(C)c1ccc([C@H]([O-])C(Cl)(Cl)Cl)cc1	mol34445	CN(C)c1ccc(C(O)C(Cl)(Cl)Cl)cc1
6.92000007629395	QSARToolbox	0	-1	CC(C)CCc1ccc([C@H](C)C(=O)O)cc1	CC(C)CCc1ccc([C@H](C)C(=O)[O-])cc1,C[C-](C(=O)O)c1ccc(CCC(C)C)cc1	mol34444	CC(C)CCc1ccc(C(C)C(=O)O)cc1
3.22000002861023	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2cccc(Br)c2)n1,O=C([O-])Cn1n[nH+]c(-c2cccc(Br)c2)n1,O=C([O-])Cn1nc(-c2cccc(Br)c2)n[nH+]1,O=C([O-])Cn1nnc(-c2cccc(Br)c2)[nH+]1	O=C([O-])Cn1nnc(-c2cccc(Br)c2)n1,O=C(O)[CH-]n1nnc(-c2cccc(Br)c2)n1	mol26041	O=C(O)Cn1nnc(-c2cccc(Br)c2)n1
2.65000009536743	QSARToolbox	0	-1	COc1ccc(NC(=O)C(=O)O)cc1	COc1ccc(NC(=O)C(=O)[O-])cc1	mol23416	COc1ccc(NC(=O)C(=O)O)cc1
2.65	AttenGpKa training set	0	-1	COc1ccc(NC(=O)C(=O)O)cc1	COc1ccc(NC(=O)C(=O)[O-])cc1	mol23416	COc1ccc(NC(=O)C(=O)O)cc1
11.6999998092651	QSARToolbox	0	-1	C[C@@H]1CC(=O)NC(=O)N1C	C[C@@H]1CC(=O)[N-]C(=O)N1C	mol34138	CC1CC(=O)NC(=O)N1C
11.710000038147	QSARToolbox	0	-1	C[C@@H]1CC(=O)NC(=O)N1C	C[C@@H]1CC(=O)[N-]C(=O)N1C	mol34138	CC1CC(=O)NC(=O)N1C
9.14999961853027	QSARToolbox	0	-1	OC(O)C(c1ccccc1)c1ccccc1	[O-]C(O)C(c1ccccc1)c1ccccc1	mol34165	OC(O)C(c1ccccc1)c1ccccc1
2.77999997138977	QSARToolbox	0	-1	O=C(O)c1cc(O)nc(O)c1,O=C([O-])c1cc(O)[nH+]c(O)c1	O=C([O-])c1cc(O)nc(O)c1,O=C(O)c1cc([O-])nc(O)c1	mol33744	O=C(O)c1cc(O)nc(O)c1
1.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)C=Cc1ccc(Br)cc1	O=C([O-])C(=O)C=Cc1ccc(Br)cc1	mol38616	O=C(O)C(=O)C=Cc1ccc(Br)cc1
2.71000003814697	QSARToolbox	1	0	N[C@@H](CC[OH2+])C(=O)O,N[C@@H](CCO)C(O)=[OH+],[NH3+][C@@H](CCO)C(=O)O	[NH3+][C@@H](CCO)C(=O)[O-],N[C@@H](CCO)C(=O)O	mol38617	NC(CCO)C(=O)O
3.21000003814697	QSARToolbox	0	-1	N#C[C@]12C[C@](C(=O)O)(C1)C2	N#C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22265	N#CC12CC(C(=O)O)(C1)C2
3.21	AttenGpKa training set	0	-1	N#C[C@]12C[C@](C(=O)O)(C1)C2	N#C[C@]12C[C@](C(=O)[O-])(C1)C2	mol22265	N#CC12CC(C(=O)O)(C1)C2
2.13000011444092	QSARToolbox	2	1	NCCCC[C@H]([NH2+]O)C(O)=[OH+],[NH3+]CCCC[C@H](NO)C(O)=[OH+],[NH3+]CCCC[C@H]([NH2+]O)C(=O)O	NCCCC[C@H](NO)C(O)=[OH+],NCCCC[C@H]([NH2+]O)C(=O)O,[NH3+]CCCC[C@H](NO)C(=O)O,[NH3+]CCCC[C@H]([NH2+]O)C(=O)[O-]	mol38618	NCCCCC(NO)C(=O)O
1.02999997138977	QSARToolbox	0	-1	CC(C)COP(=O)(O)OCC(C)C	CC(C)COP(=O)([O-])OCC(C)C	mol33872	CC(C)COP(=O)(O)OCC(C)C
4.63000011444092	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)c([NH+]=Nc2ccc([O-])cc2)c1,O=C(O)c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1,O=C(O)c1ccc(Cl)c(N=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=Nc2ccc(O)cc2)c1,O=C([O-])c1ccc(Cl)c(N=[NH+]c2ccc(O)cc2)c1	O=C(O)c1ccc(Cl)c(N=Nc2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c([NH+]=Nc2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c(N=[NH+]c2ccc([O-])cc2)c1,O=C([O-])c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1	mol34323	O=C(O)c1ccc(Cl)c(N=Nc2ccc(O)cc2)c1
2.97000002861023	QSARToolbox	-1	-2	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)O)c1,Cc1cc(C(=O)O)c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)O)c1	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)O)c1	mol34422	Cc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
14.1499996185303	QSARToolbox	-2	-3	Cc1cc(C(=O)O)c([O-])c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1,Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)O)c1	Cc1cc(C(=O)[O-])c([O-])c(S(=O)(=O)[O-])c1	mol34422	Cc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
15.5	QSARToolbox	0	-1	C=C(C)CO	C=C(C)C[O-]	mol33802	C=C(C)CO
15.5200004577637	QSARToolbox	0	-1	C=C(C)CO	C=C(C)C[O-]	mol33802	C=C(C)CO
2.79999995231628	QSARToolbox	0	-1	Cc1ccc(NC(=S)S)cc1	Cc1ccc([N-]C(=S)S)cc1,Cc1ccc(NC(=S)[S-])cc1	mol34423	Cc1ccc(NC(=S)S)cc1
8.10999965667725	QSARToolbox	0	-1	CCCOC(=O)c1cc(O)c(O)c(O)c1	CCCOC(=O)c1cc(O)c([O-])c(O)c1,CCCOC(=O)c1cc([O-])c(O)c(O)c1	mol38619	CCCOC(=O)c1cc(O)c(O)c(O)c1
2.20000004768372	QSARToolbox	1	0	[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=[OH+]	[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol35082	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
8.35000038146973	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35082	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
4.28000020980835	QSARToolbox	0	-1	OC(=[OH+])[C@H]([S-])c1ccccc1,O=C(O)[C@H](S)c1ccccc1	O=C([O-])[C@H](S)c1ccccc1,O=C(O)[C@H]([S-])c1ccccc1,O=C(O)[C-](S)c1ccccc1	mol38620	O=C(O)C(S)c1ccccc1
2.08999991416931	QSARToolbox	1	0	N[C@H](C[C@H](O)C(=O)O)C(O)=[OH+],[NH3+][C@H](C[C@H](O)C(=O)O)C(=O)O,N[C@H](C[C@H]([OH2+])C(=O)O)C(=O)O,N[C@H](C[C@H](O)C(O)=[OH+])C(=O)O	[NH3+][C@H](C[C@H](O)C(=O)O)C(=O)[O-],[NH3+][C@H](C[C@H](O)C(=O)[O-])C(=O)O,N[C@H](C[C@H](O)C(=O)O)C(=O)O	mol38621	NC(CC(O)C(=O)O)C(=O)O
4.03999996185303	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01000022888184	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.40000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.99000000953674	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.19999980926514	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.90000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.03000020980835	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.79999995231628	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.07999992370606	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
3.98000001907349	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
12.6000003814697	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.2799997329712	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
12.5	QSARToolbox	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
4.01999998092651	QSARToolbox	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
4.505	AttenGpKa training set	0	-1	O=C1CC(=O)NC(=O)N1	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	mol29498	O=C1CC(=O)NC(=O)N1
12.28	AttenGpKa training set	-1	-2	O=C1CC(=O)NC(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[nH]1	O=C1CC(=O)[N-]C(=O)[N-]1,O=c1[cH-]c(=O)[nH]c(=O)[n-]1	mol29498	O=C1CC(=O)NC(=O)N1
7.0	QSARToolbox	0	-1	CCOC(=O)[C@H](I)C(C)=O	[CH2-]C(=O)[C@@H](I)C(=O)OCC,CCOC(=O)[C-](I)C(C)=O	mol34371	CCOC(=O)C(I)C(C)=O
8.44999980926514	QSARToolbox	0	-1	O=C(NO)c1ccoc1	O=C([N-]O)c1ccoc1,O=C(N[O-])c1ccoc1	mol38622	O=C(NO)c1ccoc1
5.40000009536743	QSARToolbox	0	-1	Sc1ccc2ccccc2c1	[S-]c1ccc2ccccc2c1	mol28216	Sc1ccc2ccccc2c1
8.64999961853027	QSARToolbox	0	-1	O=CC(=O)NO	O=CC(=O)[N-]O,O=CC(=O)N[O-]	mol38623	O=CC(=O)NO
2.34999990463257	QSARToolbox	0	-1	CC(C)CCOP(=O)(O)O	CC(C)CCOP(=O)([O-])O	mol33864	CC(C)CCOP(=O)(O)O
1.73000001907349	QSARToolbox	0	-1	O=C1C(O)=C(F)C(=O)C(F)=C1F	O=C1C([O-])=C(F)C(=O)C(F)=C1F	mol34218	O=C1C(O)=C(F)C(=O)C(F)=C1F
2.51999998092651	QSARToolbox	0	-1	N[C@H](CCP(=O)(O)O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])O)C(=O)O,[NH3+][C@H](CCP(=O)(O)O)C(=O)[O-]	N[C@H](CCP(=O)([O-])O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])[O-])C(=O)O,N[C@H](CCP(=O)(O)O)C(=O)[O-],N[C@H](C[CH-]P(=O)(O)O)C(=O)O,[NH3+][C@H](CCP(=O)([O-])O)C(=O)[O-]	mol34319	NC(CCP(=O)(O)O)C(=O)O
3.75999999046326	QSARToolbox	0	-1	O=C1C=C(O)CO1	O=C1C=C([O-])CO1	mol31094	O=C1C=C(O)CO1
3.76	AttenGpKa training set	0	-1	O=C1C=C(O)CO1	O=C1C=C([O-])CO1	mol31094	O=C1C=C(O)CO1
2.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1C(F)(F)F	O=C([O-])c1ccccc1C(F)(F)F	mol22804	O=C(O)c1ccccc1C(F)(F)F
2.73	AttenGpKa training set	0	-1	O=C(O)c1ccccc1C(F)(F)F	O=C([O-])c1ccccc1C(F)(F)F	mol22804	O=C(O)c1ccccc1C(F)(F)F
8.60000038146973	QSARToolbox	0	-1	COCC(=O)C=C(O)COC	COCC(=O)C=C([O-])COC,CO[CH-]C(O)=CC(=O)COC,CO[CH-]C(=O)C=C(O)COC	mol38624	COCC(=O)C=C(O)COC
7.34000015258789	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
7.30000019073486	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
7.21000003814697	QSARToolbox	0	-1	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c([O-])c1Br	mol33743	Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
1.79999995231628	QSARToolbox	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
1.76999998092651	QSARToolbox	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
1.805	AttenGpKa training set	0	-1	O=S(=O)(O)NC1CCCCC1,O=S(=O)([O-])[NH2+]C1CCCCC1	O=S(=O)(O)[N-]C1CCCCC1,O=S(=O)([O-])NC1CCCCC1	mol28334	O=S(=O)(O)NC1CCCCC1
0.990000009536743	QSARToolbox	2	1	c1ccc(Nc2ccc([NH+]=[NH+]c3ccccc3)cc2)cc1,c1ccc([NH+]=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc([NH2+]c3ccccc3)cc2)cc1	c1ccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)cc1	mol33745	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1
1.54999995231628	QSARToolbox	1	0	c1ccc(N=Nc2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(N=[NH+]c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1	mol33745	c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1
7.82000017166138	QSARToolbox	-1	-2	O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc(O)c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21	O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc(O)c([O-])c2)c2ccccc21,O=S1(=O)OC(c2ccc(O)c([O-])c2)(c2ccc([O-])c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c(O)c2)(c2ccc([O-])c(O)c2)c2ccccc21,O=S1(=O)OC(c2ccc([O-])c([O-])c2)(c2ccc(O)c(O)c2)c2ccccc21	mol33747	O=S1(=O)OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21
3.5699999332428	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],[NH3+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol33748	NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.569999992847443	QSARToolbox	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
-0.715	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
-4.0	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2ccccc2c1	O=S(=O)([O-])c1ccc2ccccc2c1	mol28390	O=S(=O)(O)c1ccc2ccccc2c1
3.01999998092651	QSARToolbox	-1	-2	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1[O-],O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1O	O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1[O-],O=[N+]([O-])c1cc([As](=O)([O-])[O-])ccc1O	mol33749	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
3.40000009536743	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
3.59999990463257	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
3.83999991416931	QSARToolbox	0	-1	C[NH+](C)c1ccc(S(=O)(=O)[O-])cc1,CN(C)c1ccc(S(=O)(=O)O)cc1	CN(C)c1ccc(S(=O)(=O)[O-])cc1	mol33750	CN(C)c1ccc(S(=O)(=O)O)cc1
-3.45000004768372	QSARToolbox	2	1	Cc1ccc2[nH+]c(C)c(C)[nH+]c2c1	Cc1ccc2nc(C)c(C)[nH+]c2c1,Cc1ccc2[nH+]c(C)c(C)nc2c1	mol7950	Cc1ccc2nc(C)c(C)nc2c1
2.41000008583069	QSARToolbox	1	0	Cc1ccc2nc(C)c(C)[nH+]c2c1,Cc1ccc2[nH+]c(C)c(C)nc2c1	Cc1ccc2nc(C)c(C)nc2c1	mol7950	Cc1ccc2nc(C)c(C)nc2c1
5.11999988555908	QSARToolbox	-2	-3	O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O	O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O	mol33752	O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
3.25	QSARToolbox	0	-1	O=P([O-])(O)C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol33752	O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
1.25	QSARToolbox	1	0	N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(O)=[OH+],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=[OH+])N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
3.15	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
4.03	AttenGpKa training set	0	-1	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
8.57	AttenGpKa training set	-2	-3	N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,[NH3+][C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)[O-],N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O	N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)[N-]CC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)O,N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-],N[C@H](CCC(=O)[N-][C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)[N-]CC(=O)O)C(=O)NCC(=O)O)C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)[O-])C(=O)O,N[C@H](CCC(=O)N[C@H](CSSC[C@@H]([N-]C(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-])C(=O)[O-]	mol29492	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
9.54	AttenGpKa training 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12.82	AttenGpKa training set	-2	-3	[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@H](CO)[C@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@H]1O	[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@@](C[O-])(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])[C@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]2O)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1[O-],[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]2O)[C@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)[C@H]1[O-],[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,[O-]C[C@@]1(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],[O-]C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H]([O-])[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H]([O-])[C@@H]2O)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@H](O[C@]2(C[O-])O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@@H]1O,[O-][C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2[O-])[C@H]1O	mol29907	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
8.76000022888184	QSARToolbox	0	-1	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.05999994277954	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([OH2+])ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[OH2+],Oc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O,[O-]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
12.5	AttenGpKa training set	-1	-2	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],[O-]C[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,[O-][C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
1.2	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c(O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c([OH2+])ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[OH2+],Oc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([OH2+])[C@@H]1O,[O-]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
8.8	AttenGpKa training set	0	-1	[O-]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[O-]C[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](n2cnc3c(O)ncnc32)O[C@@H]1CO,[O-][C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21,[O-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29709	OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
12.3000001907349	QSARToolbox	0	-1	Cc1nc2cc(C)c(C)cc2[nH]1	Cc1nc2cc(C)c(C)cc2[n-]1	mol33755	Cc1nc2cc(C)c(C)cc2[nH]1
13.3999996185303	QSARToolbox	0	-1	Cc1nc2cc(C)c(C)cc2[nH]1	Cc1nc2cc(C)c(C)cc2[n-]1	mol33755	Cc1nc2cc(C)c(C)cc2[nH]1
9.27999973297119	QSARToolbox	0	-1	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	[NH-]C(=O)N/N=C/c1ccc([N+](=O)[O-])o1,NC(=O)[N-]/N=C/c1ccc([N+](=O)[O-])o1	mol33756	NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
2.79999995231628	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.76000022888184	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.5	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
2.92000007629395	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.63000011444092	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
4.96999979019165	QSARToolbox	2	1	Cc1ncc(C[n+]2csc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)[nH+]1,Cc1nc(N)c(C[n+]2csc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	mol25588	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
9.15999984741211	QSARToolbox	-1	-2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+],CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH3+],CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+]	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH3+],CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCN,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCN	mol33757	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
2.59999990463257	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	mol33758	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
4.69999980926514	QSARToolbox	0	-1	O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21	O=C1c2ccccc2C(=O)c2c(O)c(O)cc([O-])c21,O=C1c2ccccc2C(=O)c2c(O)c([O-])cc(O)c21,O=C1c2ccccc2C(=O)c2c([O-])c(O)cc(O)c21	mol33759	O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
5.32999992370606	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(O)c2c(O)cccc12,O=S(=O)(O)c1ccc([O-])c2c(O)cccc12,O=S(=O)(O)c1ccc(O)c2c([O-])cccc12	O=S(=O)([O-])c1ccc([O-])c2c(O)cccc12,O=S(=O)(O)c1ccc([O-])c2c([O-])cccc12,O=S(=O)([O-])c1ccc(O)c2c([O-])cccc12	mol33760	O=S(=O)(O)c1ccc(O)c2c(O)cccc12
6.30000019073486	QSARToolbox	1	0	CCCCc1cc2ccccc2c(OCCN(C)C)[nH+]1,CCCCc1cc2ccccc2c(OCC[NH+](C)C)n1	CCCCc1cc2ccccc2c(OCCN(C)C)n1	mol33761	CCCCc1cc2ccccc2c(OCCN(C)C)n1
13.7299995422363	QSARToolbox	-1	-2	[O-][C@@H](CO)[C@@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)CO)[C@@H](O)CO,[O-]C[C@H](O)[C@@H](O)[C@H](O)CO	[O-][C@H](CO)[C@H](O)[C@@H]([O-])CO,[O-]C[C@H]([O-])[C@@H](O)[C@H](O)CO,[O-]C[C@@H](O)[C@H](O)[C@@H]([O-])CO,[O-]C[C@@H](O)[C@H]([O-])[C@@H](O)CO,[O-][C@@H]([C@H](O)CO)[C@@H]([O-])CO,[O-]C[C@@H](O)[C@H](O)[C@@H](O)C[O-]	mol33762	OC[C@@H](O)[C@H](O)[C@@H](O)CO
4.09000015258789	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@H](O)CO)C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
11.3299999237061	QSARToolbox	-2	-3	O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1O	O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@H]([C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
4.23000001907349	QSARToolbox	0	-1	O=C1O[C@H]([C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1O,O=C1O[C@H]([C@H](O)CO)C(O)=C1[O-]	mol33763	O=C1O[C@H]([C@H](O)CO)C(O)=C1O
8.07999992370606	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
8.22999954223633	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
8.89000034332275	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol33765	CCOc1ccc(C(=O)OCCN(CC)CC)cc1
3.89000010490417	QSARToolbox	0	-1	Cc1cc(Cl)ccc1SCC(=O)O	Cc1cc(Cl)ccc1SCC(=O)[O-]	mol33766	Cc1cc(Cl)ccc1SCC(=O)O
5.19999980926514	QSARToolbox	1	0	Nc1ccc(N=[NH+]c2ccccc2)c(N)n1,Nc1ccc(N=Nc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ccc1N=Nc1ccccc1,Nc1ccc(N=Nc2ccccc2)c([NH3+])n1	Nc1ccc(N=Nc2ccccc2)c(N)n1	mol33767	Nc1ccc(N=Nc2ccccc2)c(N)n1
13.8699998855591	QSARToolbox	-1	-2	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O	CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O	mol33768	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
4.07999992370606	QSARToolbox	0	-1	CC(=O)Nc1cc([As](=O)(O)O)ccc1O	CC(=O)Nc1cc([As](=O)(O)O)ccc1[O-],CC(=O)[N-]c1cc([As](=O)(O)O)ccc1O,CC(=O)Nc1cc([As](=O)([O-])O)ccc1O	mol33769	CC(=O)Nc1cc([As](=O)(O)O)ccc1O
3.59999990463257	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.23000001907349	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.3199999332428	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
3.75999999046326	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)O)N1	O=C1CC[C@@H](C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)[O-])N1	mol33770	O=C1CC[C@@H](C(=O)O)N1
8.5	QSARToolbox	1	0	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1N,CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N	mol33771	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
1.89999997615814	QSARToolbox	2	1	CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCC[NH+](CC)CC)ccc1N	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],CCCCOc1cc(C(=[OH+])OCCN(CC)CC)ccc1N,CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N	mol33771	CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
3.3199999332428	QSARToolbox	1	0	O[NH2+]c1ccccc1	ONc1ccccc1	mol3355	ONc1ccccc1
2.403333333	AttenGpKa training set	1	0	O[NH2+]c1ccccc1	ONc1ccccc1	mol3355	ONc1ccccc1
1.08000004291534	QSARToolbox	0	-1	Cc1cccc(NCS(=O)(=O)O)c1,Cc1cccc([NH2+]CS(=O)(=O)[O-])c1	Cc1cccc(NCS(=O)(=O)[O-])c1	mol33772	Cc1cccc(NCS(=O)(=O)O)c1
0.920000016689301	QSARToolbox	0	-1	O=S(=O)(O)CNc1ccccc1,O=S(=O)([O-])C[NH2+]c1ccccc1	O=S(=O)([O-])CNc1ccccc1	mol33773	O=S(=O)(O)CNc1ccccc1
4.03000020980835	QSARToolbox	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
4.21999979019165	QSARToolbox	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
2.70000004768372	QSARToolbox	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
2.96	AttenGpKa training set	0	-1	O=C(O)COCC(=O)O	O=C([O-])COCC(=O)O	mol22532	O=C(O)COCC(=O)O
4.185	AttenGpKa training set	-1	-2	O=C([O-])COCC(=O)O	O=C([O-])COCC(=O)[O-]	mol22532	O=C(O)COCC(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	mol23078	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
2.6	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	mol23078	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
4.55000019073486	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NCl)cc1	Cc1ccc(S(=O)(=O)[N-]Cl)cc1	mol28382	Cc1ccc(S(=O)(=O)NCl)cc1
4.41	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCl)cc1	Cc1ccc(S(=O)(=O)[N-]Cl)cc1	mol28382	Cc1ccc(S(=O)(=O)NCl)cc1
4.09000015258789	QSARToolbox	1	0	Nc1cccc(N)[nH+]1,Nc1cccc([NH3+])n1	Nc1cccc(N)n1	mol25047	Nc1cccc(N)n1
9.43000030517578	QSARToolbox	1	0	CNCC[NH+](C)C,C[NH2+]CCN(C)C	CNCCN(C)C	mol33774	CNCCN(C)C
8.07999992370606	QSARToolbox	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=[OH+])CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5
8.1	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=[OH+])CC[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5	mol29802	CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@H]3[C@H]1C5
9.59000015258789	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1CO	Cc1[n-]c(=O)[nH]c(=O)c1CO,Cc1[nH]c(=O)[n-]c(=O)c1CO,Cc1[nH]c(=O)[nH]c(=O)c1C[O-]	mol33776	Cc1[nH]c(=O)[nH]c(=O)c1CO
3.16000008583069	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.94000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
0.140000000596046	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
2.88000011444092	QSARToolbox	-1	-2	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.02999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
14.1400003433228	QSARToolbox	-3	-4	O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@H]([O-])C(=O)O	O=C([O-])[C-]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)[O-],O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-]([O-])[C@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.45	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
3.03	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@H](O)C(=O)O	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
14.14	AttenGpKa training set	-3	-4	O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H](O)C(=O)[O-],O=C([O-])[C-]([O-])[C@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@H]([O-])C(=O)O	O=C([O-])[C-]([O-])[C@H](O)C(=O)[O-],O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-](O)[C@H]([O-])C(=O)[O-],O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-]([O-])[C@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22543	O=C(O)[C@@H](O)[C@H](O)C(=O)O
4.6399998664856	QSARToolbox	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
1.87000000476837	QSARToolbox	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
4.64	AttenGpKa training set	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
1.87	AttenGpKa training set	1	0	c1ccc2[nH+]c(-c3cscn3)[nH]c2c1,c1ccc2[nH]c(-c3csc[nH+]3)nc2c1	c1ccc2[nH]c(-c3cscn3)nc2c1	mol29573	c1ccc2[nH]c(-c3cscn3)nc2c1
8.60000038146973	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.01999998092651	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
14.5	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.70000004768372	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
7.59000015258789	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
7.593333333	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
12.45	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)[O-])c1	O=S(=O)([O-])c1cc([O-])c([O-])c(S(=O)(=O)[O-])c1	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.02	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
1.7	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1O,O=S(=O)(O)c1cc(O)c([O-])c(S(=O)(=O)O)c1	O=S(=O)([O-])c1cc([O-])c(O)c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c([O-])c(S(=O)(=O)O)c1,O=S(=O)(O)c1cc([O-])c([O-])c(S(=O)(=O)O)c1,O=S(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)cc([O-])c1O	mol28524	O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1
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7.1	AttenGpKa training set	0	-1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O	mol30190	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
9.15	AttenGpKa training set	-1	-2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc([O-])c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c([O-])c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc([O-])c4c3=O)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc([O-])cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O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11.65	AttenGpKa training 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11.2600002288818	QSARToolbox	-3	-4	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
13.2600002288818	QSARToolbox	-4	-5	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
9.40999984741211	QSARToolbox	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
8.64000034332275	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
8.64999961853027	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol33778	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
3.90000009536743	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1cc[nH]c12	c1cnc2c(c1)ccc1cc[nH]c12	mol33779	c1cnc2c(c1)ccc1cc[nH]c12
-0.819999992847443	QSARToolbox	1	0	c1ccc2[nH+]ncnc2c1,c1ccc2n[nH+]cnc2c1,c1ccc2[nH+]cnnc2c1	c1ccc2nncnc2c1	mol4687	c1ccc2nncnc2c1
-0.82	AttenGpKa training set	1	0	c1ccc2[nH+]ncnc2c1,c1ccc2n[nH+]cnc2c1,c1ccc2[nH+]cnnc2c1	c1ccc2nncnc2c1	mol4687	c1ccc2nncnc2c1
1.74000000953674	QSARToolbox	5	4	C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1	C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CCN1	mol33781	C1CNCCNCCNCCNCCN1
5.86999988555908	QSARToolbox	3	2	C1CNCC[NH2+]CC[NH2+]CC[NH2+]CCNCCN1,C1C[NH2+]CCNCC[NH2+]CCNCC[NH2+]CCN1,C1CNCC[NH2+]CC[NH2+]CCNCC[NH2+]CCN1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
9.48999977111816	QSARToolbox	2	1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	C1CNCCNCC[NH2+]CCNCCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
8.72999954223633	QSARToolbox	2	1	C1CNCCNCC[NH2+]CC[NH2+]CCNCCN1,C1CNCC[NH2+]CCNCCNCC[NH2+]CCN1,C1CNCC[NH2+]CCNCC[NH2+]CCNCCN1	C1CNCCNCC[NH2+]CCNCCNCCN1	mol33782	C1CNCCNCCNCCNCCNCCN1
1.12000000476837	QSARToolbox	1	0	O[n+]1c2ccccc2nc2ccccc21,[O-][n+]1c2ccccc2[nH+]c2ccccc21	[O-][n+]1c2ccccc2nc2ccccc21	mol33783	[O-][n+]1c2ccccc2nc2ccccc21
8.27999973297119	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
6.0	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
8.26	AttenGpKa training set	1	0	COc1cc2c(cc1OC)[C@@]13CC[NH+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43	mol5161	COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
7.61999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(c2ccccc2)C1=O	mol33784	CCC1(CC)C(=O)NC(=O)N(c2ccccc2)C1=O
7.30000019073486	QSARToolbox	0	-1	CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O	CCC1(c2ccc(O)cc2)C(=O)[N-]C(=O)NC1=O,CCC1(c2ccc([O-])cc2)C(=O)NC(=O)NC1=O	mol33786	CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
9.25	QSARToolbox	0	-1	O=C(Nc1ccc(Cl)cc1)C(F)(F)F	O=C([N-]c1ccc(Cl)cc1)C(F)(F)F	mol33787	O=C(Nc1ccc(Cl)cc1)C(F)(F)F
11.3299999237061	QSARToolbox	0	-1	OCC(F)(F)C(F)(F)F	[O-]CC(F)(F)C(F)(F)F	mol31159	OCC(F)(F)C(F)(F)F
3.79999995231628	QSARToolbox	1	0	C[N+](C)(C)C[C@@H](O)CC(=O)O	C[N+](C)(C)C[C@@H]([O-])CC(=O)O,C[N+](C)(C)C[C@@H](O)CC(=O)[O-]	mol33788	C[N+](C)(C)CC(O)CC(=O)[O-]
4.44999980926514	QSARToolbox	0	-1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C,C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)[N-]CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol33789	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
4.44999980926514	QSARToolbox	0	-1	COc1c(C)cc(C=O)c(C=O)c1C(=O)O	COc1c(C)cc(C=O)c(C=O)c1C(=O)[O-]	mol33791	COc1c(C)cc(C=O)c(C=O)c1C(=O)O
9.14000034332275	QSARToolbox	-1	-2	O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccccc2)oc2cc(O)cc([O-])c12	O=c1cc(-c2ccccc2)oc2cc([O-])cc([O-])c12	mol29666	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
7.47	AttenGpKa training set	0	-1	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccccc2)oc2cc(O)cc([O-])c12	mol29666	O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
7.96999979019165	QSARToolbox	0	-1	O=c1ccc2c(O)c3ccoc3cc2o1	O=c1ccc2c([O-])c3ccoc3cc2o1	mol33792	O=c1ccc2c(O)c3ccoc3cc2o1
9.19999980926514	QSARToolbox	-1	-2	O=c1c(-c2ccc([O-])cc2)coc2cc(O)ccc12,O=c1c(-c2ccc(O)cc2)coc2cc([O-])ccc12	O=c1c(-c2ccc([O-])cc2)coc2cc([O-])ccc12	mol33793	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
4.53000020980835	QSARToolbox	0	-1	CC1=C(CCC(=O)O)C(=O)NC1=O	CC1=C(CCC(=O)[O-])C(=O)NC1=O,CC1=C(CCC(=O)O)C(=O)[N-]C1=O	mol33794	CC1=C(CCC(=O)O)C(=O)NC1=O
-9.40999984741211	QSARToolbox	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3380	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-9.86	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol3380	Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
8.72000026702881	QSARToolbox	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,[O-][C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2	mol33795	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
8.11999988555908	QSARToolbox	-1	-2	O=c1cc(-c2ccc(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc(O)c([O-])c2)oc2cc([O-])cc(O)c12	mol33796	O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
9.25	QSARToolbox	-1	-2	O=c1c([O-])c(-c2ccccc2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])ccc12	O=c1c([O-])c(-c2ccccc2)oc2cc([O-])ccc12	mol33797	O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
12.4700002670288	QSARToolbox	0	-1	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O,[O-][C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	mol33798	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
3.67000007629395	QSARToolbox	0	-1	O=C(O)CNC(=O)Cc1ccccc1	O=C([O-])CNC(=O)Cc1ccccc1	mol23395	O=C(O)CNC(=O)Cc1ccccc1
3.67	AttenGpKa training set	0	-1	O=C(O)CNC(=O)Cc1ccccc1	O=C([O-])CNC(=O)Cc1ccccc1	mol23395	O=C(O)CNC(=O)Cc1ccccc1
2.54999995231628	QSARToolbox	0	-1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H]([O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	mol33800	CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
8.09000015258789	QSARToolbox	-1	-2	O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
7.27	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
9.08	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
10.97	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
11.69	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	O=c1c([O-])c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	mol29762	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
10.0	QSARToolbox	-1	-2	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3O2)cc1O	mol30191	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
8.9	AttenGpKa training set	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	mol30191	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
11.24	AttenGpKa training 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10.1000003814697	QSARToolbox	-1	-2	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([O-])[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4[O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c([O-])cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H]([O-])[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H]([O-])[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5[O-])[C@@H](O)[C@H]([O-])[C@H]4O)cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H]([O-])[C@H]4[O-])cc3o2)cc1O	mol33803	COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
6.0	QSARToolbox	0	-1	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1[O-],COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1O,COc1ccc(-c2cc(=O)c3c([O-])cc(O)cc3o2)cc1O	mol33804	COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
2.61999988555908	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	mol33805	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
9.05000019073486	QSARToolbox	0	-1	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc([O-])c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)cc2o1	mol33807	O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
2.09999990463257	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	[CH2-][n+]1cccc(C(=O)O)c1,C[n+]1cccc(C(=O)[O-])c1	mol33808	C[n+]1cccc(C(=O)[O-])c1
2.03999996185303	QSARToolbox	1	0	C[n+]1cccc(C(=O)O)c1	[CH2-][n+]1cccc(C(=O)O)c1,C[n+]1cccc(C(=O)[O-])c1	mol33808	C[n+]1cccc(C(=O)[O-])c1
2.23000001907349	QSARToolbox	2	1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1	mol33809	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
6.0	QSARToolbox	0	-1	N#CC(C#N)=NNc1cccc(Cl)c1	N#CC(C#N)=N[N-]c1cccc(Cl)c1	mol13221	N#CC(C#N)=NNc1cccc(Cl)c1
8.65999984741211	QSARToolbox	0	-1	Oc1ccc2ccccc2c1Br	[O-]c1ccc2ccccc2c1Br	mol33811	Oc1ccc2ccccc2c1Br
10.6400003433228	QSARToolbox	-1	-2	[O-]c1ccc2ccccc2c1-c1c(O)ccc2ccccc12	[O-]c1ccc2ccccc2c1-c1c([O-])ccc2ccccc12	mol31280	Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
9.60000038146973	QSARToolbox	-1	-2	O=Cc1cccc(C(=O)[O-])c1O,O=Cc1cccc(C(=O)O)c1[O-]	O=Cc1cccc(C(=O)[O-])c1[O-]	mol33814	O=Cc1cccc(C(=O)O)c1O
5.0	QSARToolbox	0	-1	O=Cc1cccc(C(=O)O)c1O	O=Cc1cccc(C(=O)[O-])c1O,O=Cc1cccc(C(=O)O)c1[O-]	mol33814	O=Cc1cccc(C(=O)O)c1O
17.2399997711182	QSARToolbox	0	-1	Cc1ccc2[nH]ccc2c1	Cc1ccc2[n-]ccc2c1	mol7690	Cc1ccc2[nH]ccc2c1
3.55999994277954	QSARToolbox	-1	-2	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
3.52	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
4.62	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(C(=O)O)c1	O=C([O-])c1cc(O)cc(C(=O)O)c1,O=C(O)c1cc([O-])cc(C(=O)O)c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
10.39	AttenGpKa training set	-2	-3	O=C([O-])c1cc([O-])cc(C(=O)O)c1,O=C([O-])c1cc(O)cc(C(=O)[O-])c1	O=C([O-])c1cc([O-])cc(C(=O)[O-])c1	mol22767	O=C(O)c1cc(O)cc(C(=O)O)c1
7.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])c(O)c1,O=C(O)c1ccc([N+](=O)[O-])c([O-])c1	O=C([O-])c1ccc([N+](=O)[O-])c([O-])c1	mol22771	O=C(O)c1ccc([N+](=O)[O-])c(O)c1
3.5	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])c(O)c1	O=C([O-])c1ccc([N+](=O)[O-])c(O)c1,O=C(O)c1ccc([N+](=O)[O-])c([O-])c1	mol22771	O=C(O)c1ccc([N+](=O)[O-])c(O)c1
3.63000011444092	QSARToolbox	1	0	Cc1ccc([NH2+]O)cc1	Cc1ccc(NO)cc1	mol24727	Cc1ccc(NO)cc1
3.06	AttenGpKa training set	1	0	Cc1ccc([NH2+]O)cc1	Cc1ccc(NO)cc1	mol24727	Cc1ccc(NO)cc1
11.6000003814697	QSARToolbox	0	-1	CNS(=O)(=O)c1ccc(C)cc1	C[N-]S(=O)(=O)c1ccc(C)cc1	mol28346	CNS(=O)(=O)c1ccc(C)cc1
11.7	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(C)cc1	C[N-]S(=O)(=O)c1ccc(C)cc1	mol28346	CNS(=O)(=O)c1ccc(C)cc1
1.60000002384186	QSARToolbox	1	0	CN(C)P(=[OH+])(N(C)C)N(C)C	CN(C)P(=O)(N(C)C)N(C)C	mol3085	CN(C)P(=O)(N(C)C)N(C)C
-5.5	AttenGpKa training set	3	2	""	""	mol3085	CN(C)P(=O)(N(C)C)N(C)C
-0.97	AttenGpKa training set	2	1	""	CN(C)P(=[OH+])(N(C)C)N(C)C	mol3085	CN(C)P(=O)(N(C)C)N(C)C
11.2799997329712	QSARToolbox	0	-1	CCCCN=C(N)NC(=N)N	CCCCN=C([NH-])NC(=N)N,CCCCN=C(N)NC(=[N-])N,CCCCN=C(N)[N-]C(=N)N,CCCCN=C(N)NC(=N)[NH-]	mol33210	CCCCN=C(N)NC(=N)N
0.319999992847443	QSARToolbox	1	0	Cn1ccccc1=[OH+]	Cn1ccccc1=O	mol33816	Cn1ccccc1=O
1.03999996185303	QSARToolbox	1	0	Cn1c2ccccc2c(=[OH+])c2ccccc21	Cn1c2ccccc2c(=O)c2ccccc21	mol33817	Cn1c2ccccc2c(=O)c2ccccc21
4.40000009536743	QSARToolbox	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1	mol33819	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
2.15000009536743	QSARToolbox	2	1	N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H]([NH3+])C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)O	N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H]([NH3+])C(=O)O,NCCCC[C@@H](N)C(O)=[OH+],[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]	mol33820	NCCCC[C@@H](N)C(=O)O
3.45000004768372	QSARToolbox	0	-1	CCCCOC(=O)/C=C\C(=O)O	CCCCOC(=O)/C=C\C(=O)[O-]	mol33821	CCCCOC(=O)/C=C\C(=O)O
4.63000011444092	QSARToolbox	0	-1	CCCCOC(=O)/C=C\C(=O)O	CCCCOC(=O)/C=C\C(=O)[O-]	mol33821	CCCCOC(=O)/C=C\C(=O)O
19.4599990844727	QSARToolbox	0	-1	Cc1cccc2cc[nH]c12	Cc1cccc2cc[n-]c12	mol33822	Cc1cccc2cc[nH]c12
6.09000015258789	QSARToolbox	-1	-2	O=C([O-])c1nc([O-])nc(O)[nH+]1,O=C([O-])c1nc(O)nc(O)n1,O=C(O)c1nc([O-])nc(O)n1	O=C(O)c1nc([O-])nc([O-])n1,O=C([O-])c1nc([O-])nc(O)n1	mol33824	O=C(O)c1nc(O)nc(O)n1
5.80000019073486	QSARToolbox	-1	-2	O=C([O-])c1nc([O-])nc(O)[nH+]1,O=C([O-])c1nc(O)nc(O)n1,O=C(O)c1nc([O-])nc(O)n1	O=C(O)c1nc([O-])nc([O-])n1,O=C([O-])c1nc([O-])nc(O)n1	mol33824	O=C(O)c1nc(O)nc(O)n1
6.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc(Cl)cc1	N#CC(C#N)=N[N-]c1ccc(Cl)cc1	mol13222	N#CC(C#N)=NNc1ccc(Cl)cc1
2.88000011444092	QSARToolbox	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
7.71999979019165	QSARToolbox	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	[NH-]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.42999994754791	QSARToolbox	1	0	Nc1nc(=O)c2[nH+]c(C(=O)[O-])c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(O)=[OH+])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])[nH+]c2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(C(=O)[O-])nc2c(=O)[nH+]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
7.86	AttenGpKa training set	-1	-2	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	[NH-]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])cnc2[n-]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
3.06	AttenGpKa training set	0	-1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	Nc1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,[NH-]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[n-]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
1.6	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]c(C(=O)[O-])c[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,[NH3+]c1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)O)nc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]c(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2nc(C(O)=[OH+])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)O)c[nH+]c2[nH]1,[NH3+]c1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=[OH+])c2nc(C(=O)O)cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])[nH+]c2c(=O)[nH+]1,Nc1[nH]c2[nH+]cc(C(=O)[O-])nc2c(=O)[nH+]1	[NH3+]c1nc(=O)c2nc(C(=O)[O-])cnc2[nH]1,Nc1nc(=O)c2nc(C(=O)[O-])c[nH+]c2[nH]1,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,Nc1nc(=O)c2[nH+]c(C(=O)[O-])cnc2[nH]1,Nc1[nH]c2ncc(C(=O)[O-])nc2c(=O)[nH+]1	mol29580	Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1
9.27000045776367	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccccc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccccc1	mol27052	O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
17.3299999237061	QSARToolbox	0	-1	COc1ccc2[nH]ccc2c1	COc1ccc2[n-]ccc2c1	mol33825	COc1ccc2[nH]ccc2c1
2.9300000667572	QSARToolbox	2	1	NNC(=[OH+])CCCCC(=[OH+])NN,NNC(=[OH+])CCCCC(=O)N[NH3+],[NH3+]NC(=O)CCCCC(=O)N[NH3+],NNC(=O)CCCCC(=[OH+])N[NH3+]	NNC(=O)CCCCC(=O)N[NH3+],NNC(=O)CCCCC(=[OH+])NN	mol33826	NNC(=O)CCCCC(=O)NN
5.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1	O=C([O-])c1ccc(SSc2ccc(C(=O)O)cc2)cc1	mol33828	O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2)cc1
8.85999965667725	QSARToolbox	0	-1	Nc1ccc(S)cc1,[NH3+]c1ccc([S-])cc1	Nc1ccc([S-])cc1	mol28186	Nc1ccc(S)cc1
7.6	AttenGpKa training set	0	-1	Nc1ccc(S)cc1,[NH3+]c1ccc([S-])cc1	Nc1ccc([S-])cc1	mol28186	Nc1ccc(S)cc1
3.97000002861023	QSARToolbox	1	0	Clc1c2ccccc2[nH+]c2ccccc12	Clc1c2ccccc2nc2ccccc12	mol26642	Clc1c2ccccc2nc2ccccc12
7.73000001907349	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol33830	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
1.79999995231628	QSARToolbox	0	-1	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1[O-]	mol12018	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
10.8	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1O,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1[O-]	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1[O-]	mol12018	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
2.70000004768372	QSARToolbox	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	mol33833	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
8.22000026702881	QSARToolbox	1	0	C[NH+]1CCc2ccccc2C1	CN1CCc2ccccc2C1	mol24537	CN1CCc2ccccc2C1
8.385	AttenGpKa training set	1	0	C[NH+]1CCc2ccccc2C1	CN1CCc2ccccc2C1	mol24537	CN1CCc2ccccc2C1
5.03000020980835	QSARToolbox	1	0	O=C(Cc1cccc[nH+]1)c1ccccc1	O=C(Cc1ccccn1)c1ccccc1	mol6536	O=C(Cc1ccccn1)c1ccccc1
1.47000002861023	QSARToolbox	1	0	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	[NH-]c1ccc[n+](O)c1,Nc1ccc[n+]([O-])c1	mol3822	Nc1ccc[n+]([O-])c1
10.7180004119873	QSARToolbox	0	-1	O=C(NNc1ccccc1)NNc1ccccc1	O=C([N-]Nc1ccccc1)NNc1ccccc1	mol33836	O=C(NNc1ccccc1)NNc1ccccc1
7.55000019073486	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.71000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.59000015258789	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.73999977111816	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.57999992370606	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
8.80000019073486	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.65999984741211	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.57000017166138	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
7.775	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21	mol5761	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
9.72999954223633	QSARToolbox	-2	-3	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	O=C([O-])CN(CC[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)[O-]	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	0	-1	O=C([O-])C[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCO)CCN(CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
5.32999992370606	QSARToolbox	-1	-2	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
4.40999984741211	QSARToolbox	-1	-2	O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)O,O=C(O)CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCN(CCO)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CC[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCO)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCO)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCO)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)O	mol33837	O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
6.8600001335144	QSARToolbox	0	-1	O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1O	O=C1C=C2[CH-][C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,O=C1C=C2C[C@]3([O-])COc4c(ccc(O)c4O)C3=C2C=C1O,O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4O)C3=C2C=C1[O-],O=C1C=C2C[C@]3(O)COc4c(ccc([O-])c4O)C3=C2C=C1O,O=C1C=C2C[C@]3(O)COc4c(ccc(O)c4[O-])C3=C2C=C1O	mol33839	O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
8.03999996185303	QSARToolbox	-1	-2	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
11.45	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
13.94	AttenGpKa training set	-4	-5	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
4.53	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
8.146666667	AttenGpKa training set	-1	-2	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12	O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
10.185	AttenGpKa training set	-3	-4	O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccc(O)cc2O)oc2cc([O-])cc([O-])c12	O=c1c(O)c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc(O)cc2[O-])oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2O)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2ccc([O-])cc2[O-])oc2cc([O-])cc(O)c12	mol29807	O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
9.10999965667725	QSARToolbox	-1	-2	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
7.6	AttenGpKa training set	0	-1	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
9.35	AttenGpKa training set	-1	-2	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	O=c1cc(-c2ccc([O-])cc2)oc2cc(O)cc([O-])c12,O=c1cc(-c2ccc([O-])cc2)oc2cc([O-])cc(O)c12,O=c1cc(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	mol29713	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
9.67000007629395	QSARToolbox	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol33841	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2.64000010490417	QSARToolbox	-1	-2	O=C([O-])CN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O	O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CCN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol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10.8199996948242	QSARToolbox	-4	-5	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	mol33841	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
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7.42999982833862	QSARToolbox	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
1.46	AttenGpKa training set	0	-1	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
2.72	AttenGpKa training set	-2	-3	O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
5.05	AttenGpKa training set	-3	-4	O=P(O)(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
6.18	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
6.63	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
7.43	AttenGpKa training set	-4	-5	O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
9.22	AttenGpKa training set	-5	-6	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])[O-])CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
10.95	AttenGpKa training set	-5	-6	O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)(O)O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])C[NH+](CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-]	O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])[O-])CCN(CP(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])C[NH+](CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)(O)O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)([O-])[O-],O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)(O)O)[CH-]P(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN([CH-]P(=O)([O-])O)CP(=O)(O)O,O=P([O-])(O)[CH-]N(CCN([CH-]P(=O)([O-])O)CP(=O)([O-])O)CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)([O-])[O-],O=P([O-])([O-])[CH-]N([CH-]P(=O)([O-])O)CCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=P([O-])(O)[CH-]N([CH-]P(=O)([O-])O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])O)CP(=O)(O)O,O=P([O-])([O-])CN(CC[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P(O)(O)[CH-]N(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])O)CP(=O)([O-])O,O=P([O-])(O)[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)([O-])O,O=P([O-])([O-])[CH-]N(CCN([CH-]P(=O)(O)O)CP(=O)([O-])[O-])CP(=O)(O)O,O=P([O-])([O-])[CH-]N([CH-]P(=O)(O)O)CCN(CP(=O)([O-])[O-])CP(=O)(O)O	mol29064	O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
10.289999961853	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
10.5	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
1.57000005245209	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
1.5	AttenGpKa training set	1	0	O=C1C[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1	mol29843	O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
6.30000019073486	QSARToolbox	1	0	Cc1cc2ccccc2c(C)[nH+]1	Cc1cc2ccccc2c(C)n1	mol26053	Cc1cc2ccccc2c(C)n1
3.59999990463257	QSARToolbox	1	0	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3[nH+]c2c1	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3nc2c1	mol33842	O=[N+]([O-])c1ccc2c(Cl)c3ccccc3nc2c1
7.82000017166138	QSARToolbox	1	0	CN1CC[NH+](c2ccccc2)CC1,C[NH+]1CCN(c2ccccc2)CC1	CN1CCN(c2ccccc2)CC1	mol33846	CN1CCN(c2ccccc2)CC1
7.30000019073486	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1,CC(=O)[N-]c1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	mol33849	CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1
17.0300006866455	QSARToolbox	0	-1	COc1cccc2cc[nH]c12	COc1cccc2cc[n-]c12	mol33850	COc1cccc2cc[nH]c12
8.94999980926514	QSARToolbox	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
5.34999990463257	QSARToolbox	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
8.65	AttenGpKa training set	1	0	[NH3+]Cc1ccc(C(F)(F)F)cc1	NCc1ccc(C(F)(F)F)cc1	mol24280	NCc1ccc(C(F)(F)F)cc1
3.45000004768372	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=[OH+],CC(C)C[C@H](NC(=[OH+])[C@@H](N)CC(C)C)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-]	mol33852	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O
5.40000009536743	QSARToolbox	0	-1	COc1ccc2[nH]cc(CC(=O)O)c2c1	COc1ccc2[n-]cc(CC(=O)O)c2c1,COc1ccc2[nH]cc([CH-]C(=O)O)c2c1,COc1ccc2[nH]cc(CC(=O)[O-])c2c1	mol33853	COc1ccc2[nH]cc(CC(=O)O)c2c1
1.32000005245209	QSARToolbox	0	-1	S=c1[n-]sc(=[SH+])[nH]1,S=c1[nH]sc(=S)[nH]1	S=c1[n-]sc(=S)[nH]1,S=c1[n-]c(=S)s[nH]1	mol33854	S=c1[nH]sc(=S)[nH]1
10.1700000762939	QSARToolbox	1	0	C[NH+](C)CCCCN,CN(C)CCCC[NH3+]	CN(C)CCCCN	mol33855	CN(C)CCCCN
-6.82999992370606	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6009	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.67999982833862	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6009	Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
5.69999980926514	QSARToolbox	0	-1	O=c1ccc2nc3ccc(O)cc3sc-2c1,O=c1ccc2[nH+]c3ccc([O-])cc3sc-2c1	O=c1ccc2nc3ccc([O-])cc3sc-2c1	mol33856	O=c1ccc2nc3ccc(O)cc3sc-2c1
8.25	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	""	mol33858	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
7.19999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	""	mol33858	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
2.54999995231628	QSARToolbox	0	-1	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCSc2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12314	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
3.45	AttenGpKa training set	0	-1	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCSc2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol12314	O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
5.69999980926514	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2ccc(CO)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2ccc(CO)nc21	CCn1cc(C(=O)[O-])c(=O)c2ccc(CO)nc21,CCn1cc(C(=O)O)c(=O)c2ccc([CH-]O)nc21,CCn1cc(C(=O)O)c(=O)c2ccc(C[O-])nc21	mol33859	CCn1cc(C(=O)O)c(=O)c2ccc(CO)nc21
3.63000011444092	QSARToolbox	0	-1	Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O	Cn1c(=O)c2[nH]c(=O)c(=O)[n-]c2n(C)c1=O,Cn1c(=O)c2[n-]c(=O)c(=O)[nH]c2n(C)c1=O	mol33860	Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O
10.0	QSARToolbox	0	-1	Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc(Cl)cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc(Cl)cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc(Cl)cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc(Cl)cc2)n1	mol25841	Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.60000038146973	QSARToolbox	-1	-2	O=C([O-])CN1CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC1	O=C([O-])CN1CCN(CC(=O)[O-])CC1	mol33861	O=C(O)CN1CCN(CC(=O)O)CC1
10.6999998092651	QSARToolbox	0	-1	CC(C)(C)c1cc(O)ccc1O	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	mol30568	CC(C)(C)c1cc(O)ccc1O
13.6	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	CC(C)(C)c1cc([O-])ccc1[O-]	mol30568	CC(C)(C)c1cc(O)ccc1O
10.7	AttenGpKa training set	0	-1	CC(C)(C)c1cc(O)ccc1O	CC(C)(C)c1cc(O)ccc1[O-],CC(C)(C)c1cc([O-])ccc1O	mol30568	CC(C)(C)c1cc(O)ccc1O
1.58000004291534	QSARToolbox	0	-1	CCCCCOP(=O)(O)O	CCCCCOP(=O)([O-])O	mol33863	CCCCCOP(=O)(O)O
7.0	QSARToolbox	-1	-2	CCCCCCCCCCCCOP(=O)([O-])O	CCCCCCCCCCCCOP(=O)([O-])[O-]	mol33865	CCCCCCCCCCCCOP(=O)(O)O
3.0	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCCCOP(=O)(O)O	CCCCCCCCCCCCCCCCCCOP(=O)([O-])O	mol33866	CCCCCCCCCCCCCCCCCCOP(=O)(O)O
1.60000002384186	QSARToolbox	0	-1	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCCCC	mol33867	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCCCC
2.05999994277954	QSARToolbox	2	1	O=C(O)CN(CC(=O)O)CC(O)CN(CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC(O)=[OH+])CC(O)CN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC(=O)O)CC([OH2+])CN(CC(=O)O)CC(O)=[OH+],O=C(O)C[NH+](CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC([OH2+])C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(O)=[OH+])CC(O)C[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC(=O)O)CC([OH2+])CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)C[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(O)=[OH+]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
6.90000009536743	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
9.47999954223633	QSARToolbox	-3	-4	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)C[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])CC([O-])CN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])CC(O)CN(CC(=O)[O-])CC(=O)[O-]	mol33869	O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
6.07000017166138	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
5.96000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
4.42999982833862	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
5.98	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	mol31002	O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
3.74000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)NCC(=O)O	CC(C)(C)OC(=O)NCC(=O)[O-],CC(C)(C)OC(=O)[N-]CC(=O)O	mol33871	CC(C)(C)OC(=O)NCC(=O)O
-0.600000023841858	QSARToolbox	1	0	CCCN(C(C)=[OH+])c1ccccc1	CCCN(C(C)=O)c1ccccc1	mol3312	CCCN(C(C)=O)c1ccccc1
-0.6	AttenGpKa training set	1	0	CCCN(C(C)=[OH+])c1ccccc1	CCCN(C(C)=O)c1ccccc1	mol3312	CCCN(C(C)=O)c1ccccc1
12.8000001907349	QSARToolbox	-1	-2	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	CC[c-]1c(=O)[n-]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)[N-]C1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
3.92000007629395	QSARToolbox	0	-1	CCC1C(=O)NC(=O)NC1=O	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
4.21	AttenGpKa training set	0	-1	CCC1C(=O)NC(=O)NC1=O	CC[c-]1c(=O)[nH]c(=O)[nH]c1=O,CCC1C(=O)[N-]C(=O)NC1=O	mol29517	CCC1C(=O)NC(=O)NC1=O
5.80000019073486	QSARToolbox	0	-1	O=C1C(Cl)=CC(=[NH+]c2ccc([O-])c(Cl)c2)C=C1Cl,O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl	O=C1C(Cl)=CC(=Nc2ccc([O-])c(Cl)c2)C=C1Cl	mol11753	O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl
12.1400003433228	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2[N-]1	mol33874	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
3.51999998092651	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(F)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2cc(F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1	mol33874	O=C1CN=C(c2ccccc2)c2cc(F)ccc2N1
8.63000011444092	QSARToolbox	1	0	NCC[Se][Se]CC[NH3+]	NCC[Se][Se]CCN	mol33876	NCC[Se][Se]CCN
9.03999996185303	QSARToolbox	1	0	Nc1nc(N)nc([NH+]2CCOCC2)n1,Nc1nc([NH3+])nc(N2CCOCC2)n1,Nc1nc(N)[nH+]c(N2CCOCC2)n1,Nc1nc(N2CCOCC2)nc(N)[nH+]1	Nc1nc(N)nc(N2CCOCC2)n1	mol33877	Nc1nc(N)nc(N2CCOCC2)n1
6.19999980926514	QSARToolbox	0	-1	COc1ccc2[nH]c(C)c(CC(=O)O)c2c1	COc1ccc2[nH]c(C)c([CH-]C(=O)O)c2c1,COc1ccc2[n-]c(C)c(CC(=O)O)c2c1,COc1ccc2[nH]c(C)c(CC(=O)[O-])c2c1	mol33878	COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
11.7700004577637	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2[N-]1	mol33879	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
2.5699999332428	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1	mol33879	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
11.8000001907349	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1	mol33880	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
2.17000007629395	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	mol33880	O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
2.15000009536743	QSARToolbox	1	0	CCCCCCCC[NH+](CCCCCCCC)c1ccccc1	CCCCCCCCN(CCCCCCCC)c1ccccc1	mol33881	CCCCCCCCN(CCCCCCCC)c1ccccc1
10.5	QSARToolbox	0	-1	NS(=O)(=O)Cc1ccccc1	[NH-]S(=O)(=O)Cc1ccccc1,NS(=O)(=O)[CH-]c1ccccc1	mol33882	NS(=O)(=O)Cc1ccccc1
14.6800003051758	QSARToolbox	0	-1	O=[N+]([O-])c1ccc2cc[nH]c2c1	O=[N+]([O-])c1ccc2cc[n-]c2c1	mol7694	O=[N+]([O-])c1ccc2cc[nH]c2c1
14.4	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2cc[nH]c2c1	O=[N+]([O-])c1ccc2cc[n-]c2c1	mol7694	O=[N+]([O-])c1ccc2cc[nH]c2c1
16.5799999237061	QSARToolbox	0	-1	COc1cccc2[nH]ccc12	COc1cccc2[n-]ccc12	mol33884	COc1cccc2[nH]ccc12
6.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccccc1S	O=[N+]([O-])c1ccccc1[S-]	mol28214	O=[N+]([O-])c1ccccc1S
5.45	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S	O=[N+]([O-])c1ccccc1[S-]	mol28214	O=[N+]([O-])c1ccccc1S
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1O	O=C([O-])c1ccc(Cl)cc1O,O=C(O)c1ccc(Cl)cc1[O-]	mol33886	O=C(O)c1ccc(Cl)cc1O
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1O	O=C([O-])c1ccc(Cl)cc1O,O=C(O)c1ccc(Cl)cc1[O-]	mol33886	O=C(O)c1ccc(Cl)cc1O
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	O=C(O)[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@H]1O,O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@H]1O,O=C(O)[C-]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1[O-],O=C(O)[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@H]1O	mol33887	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
16.1399993896484	QSARToolbox	0	-1	Nc1ccc2[nH]ccc2c1	Nc1ccc2[n-]ccc2c1	mol33888	Nc1ccc2[nH]ccc2c1
5.76999998092651	QSARToolbox	-1	-2	O=Nc1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=Nc1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-]	O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol33889	O=Nc1cc(S(=O)(=O)O)c2cccnc2c1O
3.29999995231628	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.90000009536743	QSARToolbox	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.9	AttenGpKa training set	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
3.3	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1,[NH3+]c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
8.64000034332275	QSARToolbox	1	0	CCCCNc1nc(N)nc([NH3+])n1,CCCCNc1nc(N)nc(N)[nH+]1,CCCCNc1nc(N)[nH+]c(N)n1,CCCC[NH2+]c1nc(N)nc(N)n1	CCCCNc1nc(N)nc(N)n1	mol33891	CCCCNc1nc(N)nc(N)n1
4.65000009536743	QSARToolbox	0	-1	NCCSP(=O)(O)O	""	mol33892	NCCSP(=O)(O)O
6.65000009536743	QSARToolbox	0	-1	CCC1(Br)C(=O)NC(=O)NC1=O	CCC1(Br)C(=O)[N-]C(=O)NC1=O	mol33893	CCC1(Br)C(=O)NC(=O)NC1=O
6.30000019073486	QSARToolbox	1	0	CCn1c(C)[nH+]c2ccccc21	CCn1c(C)nc2ccccc21	mol33894	CCn1c(C)nc2ccccc21
6.73999977111816	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.35000038146973	QSARToolbox	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.69999980926514	QSARToolbox	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.76999998092651	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.90000009536743	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.63000011444092	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.88000011444092	QSARToolbox	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.7	AttenGpKa training set	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+]	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],NCCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.805	AttenGpKa training set	1	0	NCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)O,NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=[OH+],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O,[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.435	AttenGpKa training set	0	-1	NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,NCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
18.8600006103516	QSARToolbox	-1	-2	[O-]c1ccc2[nH]ccc2c1,Oc1ccc2[n-]ccc2c1	[O-]c1ccc2[n-]ccc2c1	mol33896	Oc1ccc2[nH]ccc2c1
8.02000045776367	QSARToolbox	0	-1	O=c1ccc2cc3ccoc3c(O)c2o1	O=c1ccc2cc3ccoc3c([O-])c2o1	mol33898	O=c1ccc2cc3ccoc3c(O)c2o1
11.8999996185303	QSARToolbox	0	-1	S=C1NCCCN1	S=C1[N-]CCCN1	mol6625	S=C1NCCCN1
13.5299997329712	QSARToolbox	-1	-2	CO[C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H](O)[C@@H](C[O-])O[C@H]1n1cnc2c(N)ncnc21	CO[C@@H]1[C@H](O)[C@@H](C[O-])O[C@H]1n1cnc2c([NH-])ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](C[O-])O[C@H]1n1cnc2c(N)ncnc21,CO[C@@H]1[C@H]([O-])[C@@H](CO)O[C@H]1n1cnc2c([NH-])ncnc21	mol33899	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
6.90000009536743	QSARToolbox	0	-1	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	CC(=O)c1c(O)cc(O)c(C(C)=O)c1[O-],[CH2-]C(=O)c1c(O)cc(O)c(C(C)=O)c1O,CC(=O)c1c([O-])cc(O)c(C(C)=O)c1O	mol33900	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
4.80000019073486	QSARToolbox	0	-1	[NH3+]c1cc([As](=O)([O-])O)ccc1O,[NH3+]c1cc([As](=O)(O)O)ccc1[O-],Nc1cc([As](=O)(O)O)ccc1O	Nc1cc([As](=O)(O)O)ccc1[O-],Nc1cc([As](=O)([O-])O)ccc1O,[NH3+]c1cc([As](=O)([O-])O)ccc1[O-],[NH3+]c1cc([As](=O)([O-])[O-])ccc1O	mol33901	Nc1cc([As](=O)(O)O)ccc1O
10.8000001907349	QSARToolbox	-1	-2	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol24919	O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
10.93	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O,O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol24919	O=C(O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
5.42999982833862	QSARToolbox	0	-1	O=C(O)CCNC(=O)c1ccccc1	O=C([O-])CCNC(=O)c1ccccc1,O=C(O)CC[N-]C(=O)c1ccccc1	mol33902	O=C(O)CCNC(=O)c1ccccc1
11.6800003051758	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2[N-]1	mol33903	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
3.25	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1,[OH+]=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1	mol33903	O=C1CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc2N1
2.96000003814697	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)OO	O=C([O-])c1ccccc1C(=O)OO,O=C(O)c1ccccc1C(=O)O[O-]	mol33904	O=C(O)c1ccccc1C(=O)OO
4.21000003814697	QSARToolbox	0	-1	O=C(O)CCC(Cl)(Cl)Cl	O=C([O-])CCC(Cl)(Cl)Cl	mol22429	O=C(O)CCC(Cl)(Cl)Cl
4.21	AttenGpKa training set	0	-1	O=C(O)CCC(Cl)(Cl)Cl	O=C([O-])CCC(Cl)(Cl)Cl	mol22429	O=C(O)CCC(Cl)(Cl)Cl
9.60000038146973	QSARToolbox	0	-1	O=C(Nc1ccccc1C(F)(F)F)C(F)(F)F	O=C([N-]c1ccccc1C(F)(F)F)C(F)(F)F	mol33905	O=C(Nc1ccccc1C(F)(F)F)C(F)(F)F
4.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1Cl	N#CC(C#N)=N[N-]c1ccc([N+](=O)[O-])cc1Cl	mol15265	N#CC(C#N)=NNc1ccc([N+](=O)[O-])cc1Cl
4.55999994277954	QSARToolbox	0	-1	COC(=O)CCC(=O)O	COC(=O)CCC(=O)[O-]	mol22531	COC(=O)CCC(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)CCC(=O)O	COC(=O)CCC(=O)[O-]	mol22531	COC(=O)CCC(=O)O
7.69000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)O,NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)O,NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)O	mol33906	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.13000011444092	QSARToolbox	1	0	NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+]	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol33906	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
8.8100004196167	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccccc1,CCN(CC)CCOC(=[OH+])Nc1ccccc1	CCN(CC)CCOC(=O)Nc1ccccc1	mol33907	CCN(CC)CCOC(=O)Nc1ccccc1
3.32999992370605	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O,C[C@H](NC(=[OH+])[C@@H](N)Cc1ccccc1)C(=O)O,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=[OH+]	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	mol33909	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
2.88000011444092	QSARToolbox	0	-1	O=C(O)/C=C(\CC(=O)O)C(=O)O	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
2.91	AttenGpKa training set	0	-1	O=C(O)/C=C(\CC(=O)O)C(=O)O	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
4.33	AttenGpKa training set	-1	-2	O=C([O-])/C=C(\CC(=O)O)C(=O)O,O=C(O)/C=C(\CC(=O)[O-])C(=O)O,O=C(O)/C=C(\CC(=O)O)C(=O)[O-]	O=C([O-])/C=C(\CC(=O)O)C(=O)[O-],O=C(O)/C=C(\CC(=O)[O-])C(=O)[O-],O=C([O-])/C=C(\CC(=O)[O-])C(=O)O	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
6.16	AttenGpKa training set	-2	-3	O=C([O-])/C=C(\CC(=O)O)C(=O)[O-],O=C(O)/C=C(\CC(=O)[O-])C(=O)[O-],O=C([O-])/C=C(\CC(=O)[O-])C(=O)O	O=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]	mol22565	O=C(O)/C=C(\CC(=O)O)C(=O)O
4.96999979019165	QSARToolbox	1	0	c1ccc([NH+]2CCCCC2)cc1	c1ccc(N2CCCCC2)cc1	mol23764	c1ccc(N2CCCCC2)cc1
5.2	AttenGpKa training set	1	0	c1ccc([NH+]2CCCCC2)cc1	c1ccc(N2CCCCC2)cc1	mol23764	c1ccc(N2CCCCC2)cc1
8.39000034332275	QSARToolbox	0	-1	O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12	O=c1cc(-c2ccc([O-])c(O)c2)oc2ccccc12,O=c1cc(-c2ccc(O)c([O-])c2)oc2ccccc12	mol33910	O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
4.98000001907349	QSARToolbox	2	1	Nc1nc([NH3+])ccc1[NH3+],Nc1ccc([NH3+])c([NH3+])n1,Nc1ccc([NH3+])[nH+]c1N,Nc1ccc(N)c([NH3+])[nH+]1,Nc1ccc([NH3+])nc1[NH3+],Nc1ccc([NH3+])c(N)[nH+]1	Nc1ccc(N)c([NH3+])n1,Nc1ccc([NH3+])nc1N,Nc1ccc([NH3+])c(N)n1,Nc1ccc(N)c(N)[nH+]1	mol33912	Nc1ccc(N)c(N)n1
6.30000019073486	QSARToolbox	0	-1	COc1ccc2[nH]c(C(=O)O)cc2c1	COc1ccc2[n-]c(C(=O)O)cc2c1,COc1ccc2[nH]c(C(=O)[O-])cc2c1	mol11332	COc1ccc2[nH]c(C(=O)O)cc2c1
17.03	AttenGpKa training set	-1	-2	COc1ccc2[n-]c(C(=O)O)cc2c1,COc1ccc2[nH]c(C(=O)[O-])cc2c1	COc1ccc2[n-]c(C(=O)[O-])cc2c1	mol11332	COc1ccc2[nH]c(C(=O)O)cc2c1
4.21000003814697	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	mol33913	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
2.19000005722046	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21	mol33913	O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
3.51999998092651	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21	mol33914	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c21
9.26500034332275	QSARToolbox	0	-1	O=c1[nH]cc(CO)c(=O)[nH]1	O=c1[n-]cc(CO)c(=O)[nH]1,O=c1[n-]c(=O)c(CO)c[nH]1	mol9376	O=c1[nH]cc(CO)c(=O)[nH]1
9.27	AttenGpKa training set	0	-1	O=c1[nH]cc(CO)c(=O)[nH]1	O=c1[n-]cc(CO)c(=O)[nH]1,O=c1[n-]c(=O)c(CO)c[nH]1	mol9376	O=c1[nH]cc(CO)c(=O)[nH]1
1.78999996185303	QSARToolbox	1	0	[NH3+]c1cccnc1Cl,Nc1ccc[nH+]c1Cl	Nc1cccnc1Cl	mol33916	Nc1cccnc1Cl
4.03999996185303	QSARToolbox	0	-1	COc1ccc([As](=O)(O)O)cc1	COc1ccc([As](=O)([O-])O)cc1	mol33917	COc1ccc([As](=O)(O)O)cc1
3.67000007629395	QSARToolbox	0	-1	CCC(=O)Oc1ccccc1C(=O)O	CCC(=O)Oc1ccccc1C(=O)[O-]	mol33918	CCC(=O)Oc1ccccc1C(=O)O
7.19999980926514	QSARToolbox	1	0	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)[nH+]1,Nc1nc(N)c(Cc2ccc3c(c2)OCO3)c[nH+]1,Nc1nc([NH3+])ncc1Cc1ccc2c(c1)OCO2,Nc1ncc(Cc2ccc3c(c2)OCO3)c([NH3+])n1	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1	mol33922	Nc1ncc(Cc2ccc3c(c2)OCO3)c(N)n1
6.59999990463257	QSARToolbox	-1	-2	O=[N+]([O-])[N-]CN[N+](=O)[O-]	O=[N+]([O-])[N-]C[N-][N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
5.0	QSARToolbox	0	-1	O=[N+]([O-])NCN[N+](=O)[O-]	O=[N+]([O-])[N-]CN[N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
4.985	AttenGpKa training set	0	-1	O=[N+]([O-])NCN[N+](=O)[O-]	O=[N+]([O-])[N-]CN[N+](=O)[O-]	mol27852	O=[N+]([O-])NCN[N+](=O)[O-]
11.6899995803833	QSARToolbox	-1	-2	O=C([O-])C1=CCc2ccccc21	O=C([O-])c1c[cH-]c2ccccc12	mol22347	O=C(O)C1=CCc2ccccc21
15.1999998092651	QSARToolbox	-1	-2	O=C([O-])C1=CCc2ccccc21	O=C([O-])c1c[cH-]c2ccccc12	mol22347	O=C(O)C1=CCc2ccccc21
4.5	AttenGpKa training set	0	-1	O=C(O)C1=CCc2ccccc21	O=C([O-])C1=CCc2ccccc21	mol22347	O=C(O)C1=CCc2ccccc21
4.15000009536743	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(O)=[OH+],CSCC[C@H](NC(=[OH+])[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O	mol33924	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O
4.96000003814697	QSARToolbox	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
4.73	AttenGpKa training set	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
4.7	AttenGpKa training set	0	-1	Cn1c(O)nn(-c2ccccc2)c1=O	Cn1c([O-])nn(-c2ccccc2)c1=O	mol25480	Cn1c(O)nn(-c2ccccc2)c1=O
9.98999977111816	QSARToolbox	0	-1	CCc1ccc(NC(=O)C(F)(F)F)cc1	CCc1ccc([N-]C(=O)C(F)(F)F)cc1	mol33925	CCc1ccc(NC(=O)C(F)(F)F)cc1
2.91000008583069	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol33926	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
10.4700002670288	QSARToolbox	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
12.9799995422363	QSARToolbox	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
10.6	AttenGpKa training set	0	-1	N=C(NN)N[N+](=O)[O-]	N=C([N-]N)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NN,[N-]=C(NN)N[N+](=O)[O-]	mol28009	N=C(NN)N[N+](=O)[O-]
12.9899997711182	QSARToolbox	0	-1	CNC(=O)Oc1ccccc1OC(=O)NC	C[N-]C(=O)Oc1ccccc1OC(=O)NC	mol33927	CNC(=O)Oc1ccccc1OC(=O)NC
8.35000038146973	QSARToolbox	0	-1	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1	O=c1c2ccccc2[n-]c(=S)n1-c1ccccc1	mol33929	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
7.53999996185303	QSARToolbox	0	-1	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1	O=c1c2ccccc2[n-]c(=S)n1-c1ccccc1	mol33929	O=c1c2ccccc2[nH]c(=S)n1-c1ccccc1
3.09999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C-]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol33930	O=C(O)[C@H]1O[C@@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
10.1300001144409	QSARToolbox	0	-1	Cc1cc(=O)n(C)c(=O)[nH]1	Cc1cc(=O)n(C)c(=O)[n-]1	mol29501	Cc1cc(=O)n(C)c(=O)[nH]1
10.13	AttenGpKa training set	0	-1	Cc1cc(=O)n(C)c(=O)[nH]1	Cc1cc(=O)n(C)c(=O)[n-]1	mol29501	Cc1cc(=O)n(C)c(=O)[nH]1
1.07000005245209	QSARToolbox	1	0	Cc1cc(=[OH+])n(-c2ccccc2)[nH]1	Cc1cc(=O)n(-c2ccccc2)[nH]1	mol4009	Cc1cc(=O)n(-c2ccccc2)[nH]1
6.3899998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc([N-]S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	mol33931	O=[N+]([O-])c1ccc(NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
3.72000002861023	QSARToolbox	0	-1	CCC(=O)NCC(=O)O	CCC(=O)NCC(=O)[O-],CCC(=O)[N-]CC(=O)O	mol29414	CCC(=O)NCC(=O)O
3.72	AttenGpKa training set	0	-1	CCC(=O)NCC(=O)O	CCC(=O)NCC(=O)[O-],CCC(=O)[N-]CC(=O)O	mol29414	CCC(=O)NCC(=O)O
5.19999980926514	QSARToolbox	1	0	C[n+]1cccc(O)c1	C[n+]1cccc([O-])c1,[CH2-][n+]1cccc(O)c1	mol33932	C[n+]1cccc([O-])c1
12.1400003433228	QSARToolbox	0	-1	[O-]c1c(CN2CCCCC2)ccc(C[NH+]2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)ccc(CN2CCCCC2)c1O,Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)ccc(C[NH+]2CCCCC2)c1[O-]	[O-]c1c(CN2CCCCC2)ccc(C[NH+]2CCCCC2)c1[O-],[O-]c1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O	mol33933	Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O
10.25	QSARToolbox	0	-1	Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(C[NH+]2CCOCC2)ccc(C[NH+]2CCOCC2)c1[O-],[O-]c1c(C[NH+]2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(CN2CCOCC2)ccc(C[NH+]2CCOCC2)c1O	[O-]c1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,[O-]c1c(CN2CCOCC2)ccc(C[NH+]2CCOCC2)c1[O-]	mol33934	Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O
7.65999984741211	QSARToolbox	-1	-2	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,C[N+](C)=C1C=CC(=C(c2ccc([NH+](C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)C=C1,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol33936	CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1
6.6100001335144	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12	COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol33937	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
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n([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3C[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(O)nc([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
2.4	AttenGpKa training 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2.98	AttenGpKa training 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c([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
6.56	AttenGpKa training 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O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
9.54	AttenGpKa training set	-4	-5	Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1	[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc(O)c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)(O)O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])O)O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4[O-])[C@@H](COP(=O)([O-])[O-])O3)c2n1,[NH-]c1nc([O-])c2ncn([C@H]3C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1	mol30215	Nc1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
10.11	AttenGpKa training 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0.699999988079071	QSARToolbox	3	2	CC(=[OH+])N1CN2CN(C(C)=[OH+])C[NH+](C2)C1,CC(=O)N1C[NH+]2CN(C(C)=[OH+])C[NH+](C1)C2	CC(=[OH+])N1CN2CN(C1)CN(C(C)=[OH+])C2,CC(=O)N1C[NH+]2CN(C(C)=O)C[NH+](C1)C2,CC(=O)N1CN2CN(C(C)=[OH+])C[NH+](C2)C1	mol33941	CC(=O)N1CN2CN(C1)CN(C(C)=O)C2
7.96999979019165	QSARToolbox	-1	-2	CCCCCCCCCCP(=O)([O-])O,CCCCCCCCC[CH-]P(=O)(O)O	CCCCCCCCC[CH-]P(=O)([O-])O,CCCCCCCCCCP(=O)([O-])[O-]	mol33943	CCCCCCCCCCP(=O)(O)O
6.5	QSARToolbox	1	0	OCC[NH+](CCO)C(CO)(CO)CO	OCCN(CCO)C(CO)(CO)CO	mol24441	OCCN(CCO)C(CO)(CO)CO
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6.47	AttenGpKa training set	1	0	OCC[NH+](CCO)C(CO)(CO)CO	OCCN(CCO)C(CO)(CO)CO	mol24441	OCCN(CCO)C(CO)(CO)CO
4.78999996185303	QSARToolbox	0	-1	O=[Se@@](O)c1ccccc1	O=[Se@@]([O-])c1ccccc1	mol9690	O=[Se](O)c1ccccc1
8.84000015258789	QSARToolbox	1	0	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=[OH+])[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H]([OH2+])[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1[OH2+],CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=[OH+])[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3[OH2+])[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O,CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	mol33944	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
9.72000026702881	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C	C[C@H](CC(c1ccccc1)c1ccccc1)NC(C)(C)C	mol33945	CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
8.02000045776367	QSARToolbox	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)O,NCC(=O)NCC(=O)[N-]CC(=O)NCC(=O)NCC(=O)O	mol33946	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
3.09999990463257	QSARToolbox	1	0	NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=[OH+],NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,NCC(=O)NCC(=O)NCC(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)NCC(=O)NCC(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)[O-],NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	mol33946	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
7.11999988555908	QSARToolbox	1	0	COC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	mol33947	COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
8.47999954223633	QSARToolbox	2	1	NC(=[NH2+])SCCC[NH3+]	N=C(N)SCCC[NH3+],NCCCSC(N)=[NH2+]	mol28019	N=C(N)SCCCN
8.0	AttenGpKa training set	2	1	NC(=[NH2+])SCCC[NH3+]	N=C(N)SCCC[NH3+],NCCCSC(N)=[NH2+]	mol28019	N=C(N)SCCCN
9.64999961853027	QSARToolbox	0	-1	COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1c([O-])cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N-]C(C)=O)CC2	mol33949	COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
10.5	QSARToolbox	0	-1	COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1[O-])-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H]([N-]C(C)=O)CC2	mol33950	COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
5.25	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@@H](N(C)C)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH+](C)C)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2	mol33951	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C)CC2
2.79999995231628	QSARToolbox	1	0	Nc1nc(=[OH+])c2cc[nH]c2[nH]1,[NH3+]c1nc(=O)c2cc[nH]c2[nH]1,Nc1[nH]c2[nH]ccc2c(=O)[nH+]1	Nc1nc(=O)c2cc[nH]c2[nH]1	mol33952	Nc1nc(=O)c2cc[nH]c2[nH]1
3.90000009536743	QSARToolbox	0	-1	CC1C(=O)N(C)C(=O)N(C)C1=O	C[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33953	CC1C(=O)N(C)C(=O)N(C)C1=O
5.84999990463257	QSARToolbox	0	-1	CC(C)C1C(=O)N(C)C(=O)N(C)C1=O	CC(C)[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33954	CC(C)C1C(=O)N(C)C(=O)N(C)C1=O
4.55000019073486	QSARToolbox	0	-1	CCC1C(=O)N(C)C(=O)N(C)C1=O	CC[c-]1c(=O)n(C)c(=O)n(C)c1=O	mol33955	CCC1C(=O)N(C)C(=O)N(C)C1=O
1.37000000476837	QSARToolbox	1	0	O[n+]1c2ccccc2cc2ccccc21	[O-][n+]1c2ccccc2cc2ccccc21	mol33957	[O-][n+]1c2ccccc2cc2ccccc21
4.30980014801025	QSARToolbox	0	-1	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1,O=C([O-])Cc1ccc([NH+](CCCl)CCCl)cc1	O=C([O-])Cc1ccc(N(CCCl)CCCl)cc1,O=C(O)[CH-]c1ccc(N(CCCl)CCCl)cc1	mol33958	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
2.01999998092651	QSARToolbox	0	-1	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1,O=C([O-])Cc1ccc([NH+](CCCl)CCCl)cc1	O=C([O-])Cc1ccc(N(CCCl)CCCl)cc1,O=C(O)[CH-]c1ccc(N(CCCl)CCCl)cc1	mol33958	O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
6.61999988555908	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)(O)O	O=P([O-])([O-])C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)([O-])O,O=P([O-])([O-])[C-](F)P(=O)(O)O	mol33961	O=P(O)(O)C(F)P(=O)(O)O
2.77999997138977	QSARToolbox	-1	-2	O=P(O)(O)[C-](F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)(O)O	O=P([O-])([O-])C(F)P(=O)(O)O,O=P([O-])(O)C(F)P(=O)([O-])O,O=P([O-])(O)[C-](F)P(=O)(O)O	mol33961	O=P(O)(O)C(F)P(=O)(O)O
3.09999990463257	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)NC(=O)NC1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
10.3299999237061	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[n-]c1=O,O=C([O-])CN(CC(=O)[O-])[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
1.89999997615814	QSARToolbox	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)C1C(=O)NC(=O)NC1=O	O=C([O-])CN(CC(=O)[O-])C1C(=O)NC(=O)NC1=O,O=C([O-])CN(CC(=O)O)C1C(=O)[N-]C(=O)NC1=O,O=C(O)CN(CC(=O)O)[c-]1c(=O)[n-]c(=O)[nH]c1=O,O=C([O-])CN(CC(=O)O)[c-]1c(=O)[nH]c(=O)[nH]c1=O,O=C(O)CN(CC(=O)O)C1C(=O)[N-]C(=O)[N-]C1=O	mol33962	O=C(O)CN(CC(=O)O)C1C(=O)NC(=O)NC1=O
2.28999996185303	QSARToolbox	1	0	C(#Cc1cccc[nH+]1)c1ccccc1	C(#Cc1ccccn1)c1ccccc1	mol33963	C(#Cc1ccccn1)c1ccccc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccc1Cl	O=C([O-])CNC(=O)c1ccccc1Cl	mol23480	O=C(O)CNC(=O)c1ccccc1Cl
3.79	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccccc1Cl	O=C([O-])CNC(=O)c1ccccc1Cl	mol23480	O=C(O)CNC(=O)c1ccccc1Cl
5.63000011444092	QSARToolbox	1	0	N#CCC[NH+](CCO)CCO,N#CCCN(CCO)CC[OH2+],[NH+]#CCCN(CCO)CCO	N#CCCN(CCO)CCO	mol33964	N#CCCN(CCO)CCO
2.75	QSARToolbox	1	0	[NH3+]c1c(Cl)cncc1Cl,Nc1c(Cl)c[nH+]cc1Cl	Nc1c(Cl)cncc1Cl	mol33967	Nc1c(Cl)cncc1Cl
8.53999996185303	QSARToolbox	0	-1	Nc1cccc(S)c1,[NH3+]c1cccc([S-])c1	Nc1cccc([S-])c1	mol33968	Nc1cccc(S)c1
11.6899995803833	QSARToolbox	-1	-2	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[nH]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[nH]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[n-]c3c2)CC1	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[nH]c5c4)[n-]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[n-]c5c4)[n-]c3c2)CC1,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc([O-])cc6)[n-]c5c4)[nH]c3c2)CC1	mol33969	CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1
7.90999984741211	QSARToolbox	1	0	CCCN[C@H](C)C(=[OH+])Nc1c(C)csc1C(=O)OC,CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=[OH+])OC,CCC[NH2+][C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC	mol33970	CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
8.96000003814697	QSARToolbox	1	0	C1COCCOCC[NH2+]CCOCCOCCN1	C1COCCOCCNCCOCCOCCN1	mol33971	C1COCCOCCNCCOCCOCCN1
10.8000001907349	QSARToolbox	0	-1	O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1CN2CCO[C@@]2(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1	mol33973	O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
3.10999989509583	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
3.3199999332428	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
3.55999994277954	QSARToolbox	0	-1	C[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CNc1ccc(S(=O)(=O)O)cc1	CNc1ccc(S(=O)(=O)[O-])cc1	mol33974	CNc1ccc(S(=O)(=O)O)cc1
11.4899997711182	QSARToolbox	-3	-4	N[C-](P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(P(=O)([O-])[O-])P(=O)([O-])[O-],NC(P(=O)([O-])[O-])P(=O)([O-])O,N[C-](P(=O)([O-])O)P(=O)([O-])O	N[C-](P(=O)([O-])[O-])P(=O)([O-])O,NC(P(=O)([O-])[O-])P(=O)([O-])[O-]	mol33975	NC(P(=O)(O)O)P(=O)(O)O
1.5	QSARToolbox	0	-1	NC(P(=O)(O)O)P(=O)(O)O,[NH3+]C(P(=O)([O-])O)P(=O)(O)O	[NH3+]C(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]C(P(=O)([O-])O)P(=O)([O-])O,NC(P(=O)([O-])O)P(=O)(O)O,N[C-](P(=O)(O)O)P(=O)(O)O	mol33975	NC(P(=O)(O)O)P(=O)(O)O
8.65999984741211	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.72000026702881	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.60999965667725	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.81999969482422	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.68000030517578	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.64000034332275	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.9399995803833	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.71000003814697	QSARToolbox	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
8.4	AttenGpKa training set	0	-1	O=S(=O)([O-])CCC[NH2+]C(CO)(CO)CO,O=S(=O)(O)CCCNC(CO)(CO)CO	O=S(=O)(O)CCCNC(C[O-])(CO)CO,O=S(=O)([O-])CCCNC(CO)(CO)CO	mol29383	O=S(=O)(O)CCCNC(CO)(CO)CO
1.61000001430511	QSARToolbox	2	1	[NH3+]c1nc(-c2ccc[nH+]c2)cs1,[NH3+]c1[nH+]c(-c2cccnc2)cs1,Nc1[nH+]c(-c2ccc[nH+]c2)cs1	Nc1nc(-c2ccc[nH+]c2)cs1,Nc1[nH+]c(-c2cccnc2)cs1,[NH3+]c1nc(-c2cccnc2)cs1	mol33976	Nc1nc(-c2cccnc2)cs1
3.44000005722046	QSARToolbox	0	-1	C[C@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1	C[C@H](C(=O)[O-])c1ccc(C(=O)c2ccccc2)s1,C[C-](C(=O)O)c1ccc(C(=O)c2ccccc2)s1	mol33977	CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
7.11999988555908	QSARToolbox	0	-1	COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1[O-])-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1O)-c1ccc([O-])c(=O)cc1[C@@H](NC(C)=O)CC2	mol33978	COc1cc2c(c(OC)c1O)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2
7.17000007629395	QSARToolbox	1	0	COc1cc(Cc2cnc([NH3+])nc2N)cc2c1OCO2,COc1cc(Cc2cnc(N)nc2[NH3+])cc2c1OCO2,COc1cc(Cc2cnc(N)[nH+]c2N)cc2c1OCO2,COc1cc(Cc2c[nH+]c(N)nc2N)cc2c1OCO2	COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2	mol33979	COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2
2.47000002861023	QSARToolbox	0	-1	O=C(O)CC[Se@@](=O)O	O=C(O)CC[Se@@](=O)[O-],O=C([O-])CC[Se@@](=O)O	mol33980	O=C(O)CC[Se](=O)O
5.80000019073486	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]	N#CC(C#N)=N[N-]c1ccccc1[N+](=O)[O-]	mol14474	N#CC(C#N)=NNc1ccccc1[N+](=O)[O-]
8.0	QSARToolbox	1	0	CC[NH+](CC)CCCS	CCN(CC)CCCS,CC[NH+](CC)CCC[S-]	mol33981	CCN(CC)CCCS
3.5699999332428	QSARToolbox	1	0	CCCCC(=Cc1ccc2ccc[nH+]c2c1O)CC	CCCCC(=Cc1ccc2cccnc2c1O)CC,CCCCC(=Cc1ccc2ccc[nH+]c2c1[O-])CC	mol33983	CCCCC(=Cc1ccc2cccnc2c1O)CC
7.23999977111816	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1N,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1N,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1N,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1N,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1[NH3+]	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N	mol33984	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N
4.05000019073486	QSARToolbox	0	-1	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc([O-])cc2Oc2cc(O)ccc21,O=C(CI)[N-]c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21	mol33989	O=C(CI)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
5.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12	CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12,CCN(CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12	mol33992	CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12
8.48999977111816	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1,Cc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CCCCCC(=O)[O-])cc1	mol33993	Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
6.3899998664856	QSARToolbox	-1	-2	Cc1cc2c(cc1C)N(C)c1[n-]c(=O)n(CCCS(=O)(=O)O)c(=O)c1N2,Cc1cc2c(cc1C)N(C)c1[nH]c(=O)n(CCCS(=O)(=O)[O-])c(=O)c1N2	Cc1cc2c(cc1C)N(C)c1[n-]c(=O)n(CCCS(=O)(=O)[O-])c(=O)c1N2	mol33994	Cc1cc2c(cc1C)N(C)c1[nH]c(=O)n(CCCS(=O)(=O)O)c(=O)c1N2
8.11999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	mol33995	CCC1(CC)C(=O)NC(=O)N(Cc2ccccc2)C1=O
7.53999996185303	QSARToolbox	-1	-2	NNc1ccc(P(=O)([O-])O)cc1,[NH3+]Nc1ccc(P(=O)([O-])[O-])cc1,N[NH2+]c1ccc(P(=O)([O-])[O-])cc1	NNc1ccc(P(=O)([O-])[O-])cc1	mol28951	NNc1ccc(P(=O)(O)O)cc1
7.54	AttenGpKa training set	-1	-2	NNc1ccc(P(=O)([O-])O)cc1,[NH3+]Nc1ccc(P(=O)([O-])[O-])cc1,N[NH2+]c1ccc(P(=O)([O-])[O-])cc1	NNc1ccc(P(=O)([O-])[O-])cc1	mol28951	NNc1ccc(P(=O)(O)O)cc1
6.23999977111816	QSARToolbox	0	-1	O=C(O)CN(CCCl)CCCl,O=C([O-])C[NH+](CCCl)CCCl	O=C([O-])CN(CCCl)CCCl	mol33996	O=C(O)CN(CCCl)CCCl
5.55000019073486	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCNCC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)c(F)c21,CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCNCC3)c(F)c21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCNCC3)c(F)c21	mol33997	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21
3.29999995231628	QSARToolbox	0	-1	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=N[NH+](CC(=O)[O-])CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=NN(CC(=O)[O-])CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=NN(CC(=O)O)CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=NN(CC(=O)O)CC(=O)[C-](O)[C@H](O)[C@H](O)CO,O=NN([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)O	mol33998	O=NN(CC(=O)O)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
3.09999990463257	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,CC(C)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	mol33999	CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
5.34999990463257	QSARToolbox	2	1	COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12	COC(=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12,COC(=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12	mol34001	COC(=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
4.71999979019165	QSARToolbox	0	-1	Nc1ccn(CCOCP(=O)(O)O)c(=O)n1,[NH3+]c1ccn(CCOCP(=O)([O-])[O-])c(=O)[nH+]1,Nc1ccn(CCOCP(=O)([O-])O)c(=O)[nH+]1,[NH3+]c1ccn(CCOCP(=O)([O-])O)c(=O)n1	Nc1ccn(CCOCP(=O)([O-])O)c(=O)n1,[NH3+]c1ccn(CCOCP(=O)([O-])[O-])c(=O)n1,Nc1ccn(CCO[CH-]P(=O)(O)O)c(=O)n1,Nc1ccn(CCOCP(=O)([O-])[O-])c(=O)[nH+]1,[NH-]c1ccn(CCOCP(=O)(O)O)c(=O)n1	mol34002	Nc1ccn(CCOCP(=O)(O)O)c(=O)n1
3.70000004768372	QSARToolbox	1	0	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1[NH3+],CCOC(=O)Nc1ccc([NH2+]Cc2ccc(F)cc2)cc1N,CCOC(=[OH+])Nc1ccc(NCc2ccc(F)cc2)cc1N	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	mol34003	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
5.67572021484375	QSARToolbox	0	-1	O=c1[nH][nH]c(=O)c2ccccc12	O=c1[n-][nH]c(=O)c2ccccc12	mol24771	O=c1[nH][nH]c(=O)c2ccccc12
7.0	AttenGpKa training set	0	-1	O=c1[nH][nH]c(=O)c2ccccc12	O=c1[n-][nH]c(=O)c2ccccc12	mol24771	O=c1[nH][nH]c(=O)c2ccccc12
13.1199998855591	QSARToolbox	-1	-2	[O-][C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccccc2)O[C@@H]1CO	[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@@H](Oc2ccccc2)[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-][C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H]([O-])[C@@H]1O	mol34004	OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
10.0600004196167	QSARToolbox	0	-1	O=C1c2ccccc2-c2cccc(O)c21	O=C1c2ccccc2-c2cccc([O-])c21	mol34005	O=C1c2ccccc2-c2cccc(O)c21
10.1400003433228	QSARToolbox	0	-1	[O-]c1c(O)cccc1C[NH+]1CCOCC1,[O-]c1cccc(C[NH+]2CCOCC2)c1O,Oc1cccc(CN2CCOCC2)c1O	[O-]c1cccc(CN2CCOCC2)c1O,[O-]c1c(O)cccc1CN1CCOCC1,[O-]c1cccc(C[NH+]2CCOCC2)c1[O-]	mol34006	Oc1cccc(CN2CCOCC2)c1O
3.1800000667572	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C-](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C(=O)O	mol34007	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
3.20000004768372	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C-](O)C(=O)O,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C(=O)O	mol34007	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
6.92000007629395	QSARToolbox	-1	-2	O=c1[n-]c2c(=O)[nH]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1	O=c1[n-]c2c(=O)[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[n-]1	mol34008	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1
9.85000038146973	QSARToolbox	-2	-3	O=c1[n-]c2c(=O)[n-]c(=O)[nH]c2c(=O)[nH]1,O=c1[n-]c2c(=O)[nH]c(=O)[n-]c2c(=O)[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]c(=O)[nH]c(=O)c2[n-]1	O=c1[n-]c(=O)c2[nH]c(=O)[n-]c(=O)c2[n-]1,O=c1[n-]c(=O)c2[n-]c(=O)[nH]c(=O)c2[n-]1	mol34008	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c(=O)c2[nH]1
4.63000011444092	QSARToolbox	1	0	Nc1ccc2nc3ccc([NH3+])cc3nc2c1,Nc1ccc2nc3ccc(N)cc3[nH+]c2c1,Nc1ccc2[nH+]c3ccc(N)cc3nc2c1	Nc1ccc2nc3ccc(N)cc3nc2c1	mol34009	Nc1ccc2nc3ccc(N)cc3nc2c1
4.23000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccccc1	C[C-](C(=O)O)c1ccccc1,C[C@@H](C(=O)[O-])c1ccccc1	mol34010	C[C@@H](C(=O)O)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	[NH3+][C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-],N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O	N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)O,N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-]	mol34011	N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
9.10000038146973	QSARToolbox	0	-1	NS(=O)(=O)CCl	[NH-]S(=O)(=O)CCl,NS(=O)(=O)[CH-]Cl	mol28297	NS(=O)(=O)CCl
9.26	AttenGpKa training set	0	-1	NS(=O)(=O)CCl	[NH-]S(=O)(=O)CCl,NS(=O)(=O)[CH-]Cl	mol28297	NS(=O)(=O)CCl
3.82999992370605	QSARToolbox	1	0	Clc1c2ccccc2[nH+]c2c(Cl)cccc12	Clc1c2ccccc2nc2c(Cl)cccc12	mol34012	Clc1c2ccccc2nc2c(Cl)cccc12
1.79999995231628	QSARToolbox	1	0	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC	mol34013	COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)OC)c5CCC(=O)OC)C(CC(=O)OC)=C4CCC(=O)OC)c(CC(=O)OC)c3CCC(=O)OC
3.5	QSARToolbox	0	-1	O=C1C=CC(=O)C(CC(=O)O)=C1	O=C1C=CC(=O)C([CH-]C(=O)O)=C1,O=C1C=CC(=O)C(CC(=O)[O-])=C1	mol34014	O=C1C=CC(=O)C(CC(=O)O)=C1
9.21000003814697	QSARToolbox	1	0	CCCCC[NH+]1CCCCC1	CCCCCN1CCCCC1	mol24557	CCCCCN1CCCCC1
8.75	QSARToolbox	1	0	C[C@H](N)[C@H]([OH2+])c1ccc(O)c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc([O-])c(O)c1,C[C@H]([NH3+])[C@H](O)c1ccc(O)c([O-])c1	mol34015	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
8.76000022888184	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)N(c1ccccc1)c1ccccc1,CCN(CC)CCOC(=[OH+])N(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)N(c1ccccc1)c1ccccc1	mol34017	CCN(CC)CCOC(=O)N(c1ccccc1)c1ccccc1
5.28999996185303	QSARToolbox	1	0	O=c1[nH][nH]c(=[OH+])n1-c1ccccc1	O=c1[nH][nH]c(=O)n1-c1ccccc1	mol27529	O=c1[nH][nH]c(=O)n1-c1ccccc1
5.2	AttenGpKa training set	1	0	O=c1[nH][nH]c(=[OH+])n1-c1ccccc1	O=c1[nH][nH]c(=O)n1-c1ccccc1	mol27529	O=c1[nH][nH]c(=O)n1-c1ccccc1
9.39999961853027	QSARToolbox	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1
9.4	AttenGpKa training set	0	-1	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)[nH+]1,Cc1cc([O-])nc(NC(=[NH2+])Nc2ccc([N+](=O)[O-])cc2)n1	Cc1cc(O)nc(NC(=[N-])Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc(NC(=N)[N-]c2ccc([N+](=O)[O-])cc2)n1,Cc1cc([O-])nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1,Cc1cc(O)nc([N-]C(=N)Nc2ccc([N+](=O)[O-])cc2)n1	mol25843	Cc1cc(O)nc(NC(=N)Nc2ccc([N+](=O)[O-])cc2)n1
7.48999977111816	QSARToolbox	0	-1	Cc1[nH]c(=O)[nH]c(=O)c1Cl	Cc1[n-]c(=O)[nH]c(=O)c1Cl,Cc1[nH]c(=O)[n-]c(=O)c1Cl	mol34018	Cc1[nH]c(=O)[nH]c(=O)c1Cl
1.27999997138977	QSARToolbox	1	0	Cc1noc([NH3+])c1C,Cc1[nH+]oc(N)c1C	Cc1noc(N)c1C	mol34019	Cc1noc(N)c1C
3.5699999332428	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH+]c3ccccc3c(Cl)c2c1	O=[N+]([O-])c1ccc2nc3ccccc3c(Cl)c2c1	mol34020	O=[N+]([O-])c1ccc2nc3ccccc3c(Cl)c2c1
8.27000045776367	QSARToolbox	0	-1	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12	O=c1cc(-c2ccc(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc([O-])ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])cc2)oc2cc(O)ccc12,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12	mol34022	O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)ccc12
2.20000004768372	QSARToolbox	0	-1	Nc1cc(Cl)ccc1OS(=O)(=O)O,[NH3+]c1cc(Cl)ccc1OS(=O)(=O)[O-]	Nc1cc(Cl)ccc1OS(=O)(=O)[O-]	mol34023	Nc1cc(Cl)ccc1OS(=O)(=O)O
8.35000038146973	QSARToolbox	1	0	COC(C[NH3+])OC	COC(CN)OC	mol24385	COC(CN)OC
8.7	AttenGpKa training set	1	0	COC(C[NH3+])OC	COC(CN)OC	mol24385	COC(CN)OC
2.45000004768372	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30776	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2.45	AttenGpKa training set	0	-1	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30776	COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.97000002861023	QSARToolbox	0	-1	O=c1c2ccccc2nnn1O,O=c1c2ccccc2[nH+]nn1[O-]	O=c1c2ccccc2nnn1[O-]	mol31415	O=c1c2ccccc2nnn1O
10.0500001907349	QSARToolbox	0	-1	NNC(=O)c1nc2ccccc2s1	N[N-]C(=O)c1nc2ccccc2s1	mol34025	NNC(=O)c1nc2ccccc2s1
3.71000003814697	QSARToolbox	1	0	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)[nH+]1,CCN(CC)c1nc(OP(=S)(OC)OC)cc(C)[nH+]1,CC[NH+](CC)c1nc(C)cc(OP(=S)(OC)OC)n1	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	mol29817	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
3.7	AttenGpKa training set	1	0	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)[nH+]1,CCN(CC)c1nc(OP(=S)(OC)OC)cc(C)[nH+]1,CC[NH+](CC)c1nc(C)cc(OP(=S)(OC)OC)n1	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	mol29817	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
6.5	QSARToolbox	0	-1	Cc1cc(C)cc(S)c1	Cc1cc(C)cc([S-])c1	mol28195	Cc1cc(C)cc(S)c1
6.7	AttenGpKa training set	0	-1	Cc1cc(C)cc(S)c1	Cc1cc(C)cc([S-])c1	mol28195	Cc1cc(C)cc(S)c1
6.84000015258789	QSARToolbox	0	-1	[NH3+]CC(=O)NCCP(=O)([O-])O,NCC(=O)NCCP(=O)(O)O	[NH3+]CC(=O)NCCP(=O)([O-])[O-],NCC(=O)NCCP(=O)([O-])O,NCC(=O)[N-]CCP(=O)(O)O,NCC(=O)NC[CH-]P(=O)(O)O	mol34028	NCC(=O)NCCP(=O)(O)O
7.09999990463257	QSARToolbox	1	0	COCCOc1c(OC)cc(Cc2cnc(N)[nH+]c2N)cc1OC,COCCOc1c(OC)cc(Cc2c[nH+]c(N)nc2N)cc1OC,COCCOc1c(OC)cc(Cc2cnc([NH3+])nc2N)cc1OC,COCCOc1c(OC)cc(Cc2cnc(N)nc2[NH3+])cc1OC	COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC	mol34029	COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
4.0	QSARToolbox	2	1	O=C(O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(O)=[OH+])CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	mol34030	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
1.92999994754791	QSARToolbox	0	-1	CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2	CCCc1c2c(c(O)c3c(=O)cc(C(=O)[O-])oc13)CCCC2,CCCc1c2c(c([O-])c3c(=O)cc(C(=O)O)oc13)CCCC2	mol34031	CCCc1c2c(c(O)c3c(=O)cc(C(=O)O)oc13)CCCC2
2.09999990463257	QSARToolbox	0	-1	[O-][S@+](O)CCO	[O-]CC[S@+]([O-])O	mol34032	[O-][S+](O)CCO
5.5	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1NN=C(C#N)C#N	Cc1cc([N+](=O)[O-])ccc1[N-]N=C(C#N)C#N	mol15263	Cc1cc([N+](=O)[O-])ccc1NN=C(C#N)C#N
7.05000019073486	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2N)cc(OC)[nH+]1,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)n1,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)n1,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)n1,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)n1	COc1cc(Cc2cnc(N)nc2N)cc(OC)n1	mol34033	COc1cc(Cc2cnc(N)nc2N)cc(OC)n1
7.19999980926514	QSARToolbox	1	0	COc1ccc(Cc2cnc([NH3+])nc2N)c(OC)n1,COc1ccc(Cc2cnc(N)nc2[NH3+])c(OC)n1,COc1ccc(Cc2cnc(N)nc2N)c(OC)[nH+]1,COc1ccc(Cc2cnc(N)[nH+]c2N)c(OC)n1,COc1ccc(Cc2c[nH+]c(N)nc2N)c(OC)n1	COc1ccc(Cc2cnc(N)nc2N)c(OC)n1	mol34034	COc1ccc(Cc2cnc(N)nc2N)c(OC)n1
7.07999992370606	QSARToolbox	1	0	COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1SC,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1SC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1SC,COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1SC	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC	mol34035	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
7.0	QSARToolbox	1	0	CCOc1cc(Cc2cnc(N)nc2[NH3+])cc(OCC)c1-n1cccc1,CCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OCC)c1-n1cccc1,CCOc1cc(Cc2cnc([NH3+])nc2N)cc(OCC)c1-n1cccc1,CCOc1cc(Cc2cnc(N)[nH+]c2N)cc(OCC)c1-n1cccc1	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1	mol34036	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
3.45000004768372	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H]([OH2+])c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O,O[C@H]1[C@@H]([OH2+])[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1[OH2+],O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4[nH+]c3c2[C@@H]1O,O[C@@H]1[C@H]([OH2+])[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O	O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O	mol34037	O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O
4.32000017166138	QSARToolbox	1	0	CSc1c(C)c(SC)n2cc[nH+]cc12	CSc1c(C)c(SC)n2ccncc12	mol34038	CSc1c(C)c(SC)n2ccncc12
5.13000011444092	QSARToolbox	0	-1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)[O-],CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O	mol34039	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O
4.80999994277954	QSARToolbox	1	0	C[C@@H](N/C(Nc1ccncc1)=[NH+]\C#N)C(C)(C)C,C[C@@H](N/C(=N\C#[NH+])Nc1ccncc1)C(C)(C)C,C[C@@H](N/C(=N\C#N)Nc1cc[nH+]cc1)C(C)(C)C	C[C@@H](N/C(=N\C#N)Nc1ccncc1)C(C)(C)C	mol34040	CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
8.61999988555908	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(C)C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(C)C)C1=O	mol34041	CCC1(CC)C(=O)NC(=O)N(C(C)C)C1=O
6.51000022888184	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)N=C(OC(C)C)NC1=O	CC[C@@]1(c2ccccc2)C(=O)N=C(OC(C)C)[N-]C1=O	mol34042	CCC1(c2ccccc2)C(=O)N=C(OC(C)C)NC1=O
9.78999996185303	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N=C1OC(C)C	CCC1(CC)C(=O)[N-]C(=O)N=C1OC(C)C	mol34043	CCC1(CC)C(=O)NC(=O)N=C1OC(C)C
7.32999992370606	QSARToolbox	-1	-2	CCCC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCCCNc1cccc(P(=O)([O-])O)c1	CCCCNc1cccc(P(=O)([O-])[O-])c1	mol28994	CCCCNc1cccc(P(=O)(O)O)c1
7.33	AttenGpKa training set	-1	-2	CCCC[NH2+]c1cccc(P(=O)([O-])[O-])c1,CCCCNc1cccc(P(=O)([O-])O)c1	CCCCNc1cccc(P(=O)([O-])[O-])c1	mol28994	CCCCNc1cccc(P(=O)(O)O)c1
8.67000007629395	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc2ccccc2c1,CC[NH+](CC)CCOC(=O)Nc1ccc2ccccc2c1	CCN(CC)CCOC(=O)Nc1ccc2ccccc2c1	mol34044	CCN(CC)CCOC(=O)Nc1ccc2ccccc2c1
5.30000019073486	QSARToolbox	2	1	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CC[OH2+])SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1[NH3+]	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N)N(C=O)Cc1cnc(C)nc1N	mol34045	C/C(=C(\CCO)SS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
6.82999992370606	QSARToolbox	1	0	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1,COC(=O)C1=C(C)[NH2+]C(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	mol34046	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
9.60000038146973	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
9.55000019073486	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
9.695	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol29396	O=C(O)[C@@H]1CC(O)CN1
1.87	AttenGpKa training set	1	0	OC(=[OH+])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([OH2+])CN1,O=C(O)[C@@H]1C[C@H](O)C[NH2+]1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	mol29396	O=C(O)[C@@H]1CC(O)CN1
4.80000019073486	QSARToolbox	0	-1	C[C@H](NC(=O)c1ccccc1)C(=O)O	C[C@H]([N-]C(=O)c1ccccc1)C(=O)O,C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	mol34048	CC(NC(=O)c1ccccc1)C(=O)O
10.6300001144409	QSARToolbox	1	0	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH3+]	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N	mol34049	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N
3.52999997138977	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
8.3100004196167	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol34052	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O
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1.53999996185303	QSARToolbox	1	0	Nc1nc(=O)c2ncc(C(=O)O)[nH+]c2[nH]1,Nc1nc(=O)c2[nH+]cc(C(=O)O)nc2[nH]1,Nc1nc(=[OH+])c2ncc(C(=O)O)nc2[nH]1,[NH3+]c1[nH]c2nc(C(=O)[O-])cnc2c(=O)[nH+]1,[NH3+]c1nc(=O)c2ncc(C(=O)O)nc2[nH]1,Nc1[nH]c2[nH+]c(C(=O)[O-])cnc2c(=O)[nH+]1,Nc1[nH]c2nc(C(=O)O)cnc2c(=O)[nH+]1,Nc1[nH]c2nc(C(=O)[O-])c[nH+]c2c(=O)[nH+]1,Nc1nc(=O)c2ncc(C(O)=[OH+])nc2[nH]1,Nc1nc(=O)c2[nH+]cc(C(=O)[O-])[nH+]c2[nH]1,[NH3+]c1nc(=O)c2[nH+]cc(C(=O)[O-])nc2[nH]1,[NH3+]c1nc(=O)c2ncc(C(=O)[O-])[nH+]c2[nH]1	Nc1nc(=O)c2ncc(C(=O)[O-])[nH+]c2[nH]1,Nc1nc(=O)c2ncc(C(=O)O)nc2[nH]1,Nc1[nH]c2nc(C(=O)[O-])cnc2c(=O)[nH+]1,Nc1nc(=O)c2[nH+]cc(C(=O)[O-])nc2[nH]1,[NH3+]c1nc(=O)c2ncc(C(=O)[O-])nc2[nH]1	mol34055	Nc1nc(=O)c2ncc(C(=O)O)nc2[nH]1
4.84999990463257	QSARToolbox	1	0	[OH+]=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1	O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1	mol34056	O=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1
8.85999965667725	QSARToolbox	1	0	COc1ccccc1[NH+]1CCNCC1,COc1ccccc1N1CC[NH2+]CC1	COc1ccccc1N1CCNCC1	mol24614	COc1ccccc1N1CCNCC1
9.06	AttenGpKa training set	1	0	COc1ccccc1[NH+]1CCNCC1,COc1ccccc1N1CC[NH2+]CC1	COc1ccccc1N1CCNCC1	mol24614	COc1ccccc1N1CCNCC1
4.03999996185303	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.26999998092651	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
4.55000019073486	QSARToolbox	0	-1	CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1,CCN(CC)c1ccc(S(=O)(=O)O)cc1	CCN(CC)c1ccc(S(=O)(=O)[O-])cc1	mol34057	CCN(CC)c1ccc(S(=O)(=O)O)cc1
3.15000009536743	QSARToolbox	0	-1	O=C(O)CC(=O)Oc1ccccc1	O=C(O)[CH-]C(=O)Oc1ccccc1,O=C([O-])CC(=O)Oc1ccccc1	mol34058	O=C(O)CC(=O)Oc1ccccc1
8.23999977111816	QSARToolbox	0	-1	O=C(Nc1cccc(F)c1)C(F)(F)F	O=C([N-]c1cccc(F)c1)C(F)(F)F	mol34059	O=C(Nc1cccc(F)c1)C(F)(F)F
12.210000038147	QSARToolbox	-1	-2	CCC1(Cc2ccccc2)C(=O)[N-]C(=O)NC1=O	CCC1(Cc2ccccc2)C(=O)[N-]C(=O)[N-]C1=O	mol34060	CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O
7.90000009536743	QSARToolbox	2	1	CC1(C)CC([NH3+])CC(C)(C)[NH2+]1	CC1(C)CC([NH3+])CC(C)(C)N1,CC1(C)CC(N)CC(C)(C)[NH2+]1	mol34061	CC1(C)CC(N)CC(C)(C)N1
9.32999992370606	QSARToolbox	0	-1	CCOC(=O)c1cc(C(=O)OCC)[nH]n1	CCOC(=O)c1cc(C(=O)OCC)[n-]n1	mol34062	CCOC(=O)c1cc(C(=O)OCC)[nH]n1
8.86999988555908	QSARToolbox	0	-1	CCOC(=O)c1cc(C(=O)OCC)[nH]n1	CCOC(=O)c1cc(C(=O)OCC)[n-]n1	mol34062	CCOC(=O)c1cc(C(=O)OCC)[nH]n1
12.3299999237061	QSARToolbox	0	-1	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O	Cn1c(=O)c2c(nc([NH-])n2C)n(C)c1=O	mol29583	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O
1.67	AttenGpKa training set	1	0	Cn1c(=O)c2c([nH+]c(N)n2C)n(C)c1=O,Cn1c(=O)c2c(nc(N)n2C)n(C)c1=[OH+],Cn1c(=O)c2c(nc([NH3+])n2C)n(C)c1=O,Cn1c(=[OH+])c2c(nc(N)n2C)n(C)c1=O	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O	mol29583	Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O
7.30000019073486	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
6.5	QSARToolbox	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
2.64000010490417	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
7.0	Jensen	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
2.81	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
7.58	AttenGpKa training set	0	-1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc([O-])cc3)[C@H]2SC1	mol2585	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
6.67000007629395	QSARToolbox	-1	-2	CC(=O)N[CH-]P(=O)(O)O,CC(=O)NCP(=O)([O-])O,CC(=O)[N-]CP(=O)(O)O	CC(=O)[N-][CH-]P(=O)(O)O,CC(=O)N[CH-]P(=O)([O-])O,CC(=O)[N-]CP(=O)([O-])O,CC(=O)NCP(=O)([O-])[O-]	mol34063	CC(=O)NCP(=O)(O)O
8.39999961853027	QSARToolbox	1	0	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=[OH+],CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	mol34064	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
8.52000045776367	QSARToolbox	1	0	CCC[NH+]1CCc2ccccc2C1	CCCN1CCc2ccccc2C1	mol24588	CCCN1CCc2ccccc2C1
8.62	AttenGpKa training set	1	0	CCC[NH+]1CCc2ccccc2C1	CCCN1CCc2ccccc2C1	mol24588	CCCN1CCc2ccccc2C1
7.57000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCCN(CCO)CCO,O=S(=O)([O-])CCC[NH+](CCO)CCO	O=S(=O)(O)CCCN(CC[O-])CCO,O=S(=O)([O-])CCCN(CCO)CCO	mol34065	O=S(=O)(O)CCCN(CCO)CCO
9.63000011444092	QSARToolbox	1	0	O=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=O)NCC[NH2+]CCCNCCN1	O=C1CC(=O)NCCNCCCNCCN1	mol34066	O=C1CC(=O)NCCNCCCNCCN1
5.84999990463257	QSARToolbox	2	1	O=C1CC(=[OH+])NCC[NH2+]CCCNCCN1,[OH+]=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=[OH+])NCCNCCC[NH2+]CCN1,O=C1CC(=O)NCC[NH2+]CCC[NH2+]CCN1	O=C1CC(=[OH+])NCCNCCCNCCN1,O=C1CC(=O)NCC[NH2+]CCCNCCN1	mol34066	O=C1CC(=O)NCCNCCCNCCN1
3.20000004768372	QSARToolbox	2	1	C[C@H](O)CN(C)c1ccc([NH2+]N)[nH+]n1,C[C@H]([OH2+])CN(C)c1ccc([NH2+]N)nn1,C[C@H](O)CN(C)c1ccc(N[NH3+])n[nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)n[nH+]1,C[C@H](O)CN(C)c1ccc(NN)[nH+][nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)[nH+]n1,C[C@H](O)C[NH+](C)c1ccc(N[NH3+])nn1,C[C@H](O)C[NH+](C)c1ccc([NH2+]N)nn1,C[C@H](O)C[NH+](C)c1ccc(NN)n[nH+]1,C[C@H](O)C[NH+](C)c1ccc(NN)[nH+]n1,C[C@H](O)CN(C)c1ccc([NH2+][NH3+])nn1,C[C@H]([OH2+])CN(C)c1ccc(N[NH3+])nn1,C[C@H]([OH2+])C[NH+](C)c1ccc(NN)nn1,C[C@H](O)CN(C)c1ccc([NH2+]N)n[nH+]1,C[C@H](O)CN(C)c1ccc(N[NH3+])[nH+]n1	C[C@H](O)CN(C)c1ccc(N[NH3+])nn1,C[C@H](O)CN(C)c1ccc(NN)n[nH+]1,C[C@H]([OH2+])CN(C)c1ccc(NN)nn1,C[C@H](O)C[NH+](C)c1ccc(NN)nn1,C[C@H](O)CN(C)c1ccc(NN)[nH+]n1,C[C@H](O)CN(C)c1ccc([NH2+]N)nn1	mol34067	CC(O)CN(C)c1ccc(NN)nn1
3.20000004768372	QSARToolbox	1	0	C[NH+](N=O)c1cccnc1,CN(N=O)c1ccc[nH+]c1	CN(N=O)c1cccnc1	mol34068	CN(N=O)c1cccnc1
3.26999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(-c2n[nH+]c(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1,O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)nnc2-c2ccc(S(=O)(=O)O)cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)[nH+]c2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nc(-c3ccccn3)n[nH+]c2-c2ccc(S(=O)(=O)[O-])cc2)cc1,O=S(=O)([O-])c1ccc(-c2nnc(-c3cccc[nH+]3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1	O=S(=O)([O-])c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1	mol34069	O=S(=O)(O)c1ccc(-c2nnc(-c3ccccn3)nc2-c2ccc(S(=O)(=O)O)cc2)cc1
6.53000020980835	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C(C)=O)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	mol34070	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
5.32999992370606	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)c(F)c21	mol34071	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21
5.42000007629395	QSARToolbox	1	0	CNn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
5.78	AttenGpKa training set	1	0	CNn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.12	AttenGpKa training set	0	-1	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,C[NH2+]n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	C[N-]n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
2.98000001907349	QSARToolbox	1	0	NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(O)=[OH+],NCC(=[OH+])NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](CS)C(O)=[OH+],NCC(=[OH+])NCC(=O)N[C@@H](CS)C(=O)O	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O,NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol34072	NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O
3.25	QSARToolbox	0	-1	O=C([O-])c1cc2c([nH]1)-c1ccc[nH+]c1C(=O)C2=O,O=C(O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	O=C(O)c1cc2c([n-]1)-c1cccnc1C(=O)C2=O,O=C([O-])c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	mol34073	O=C(O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O
6.80000019073486	QSARToolbox	1	0	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH2+]CC)c(I)c1,CCCCc1oc2ccccc2c1C(=[OH+])c1cc(I)c(OCCNCC)c(I)c1	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1	mol34074	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
6.19999980926514	QSARToolbox	2	1	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12	CC(=O)OCC[NH+](CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3[nH+]c12,CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c3ccccc3nc12	mol34076	CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
6.53000020980835	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2[nH+]c2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](CCO)CCO)ccc([N+](=O)[O-])c12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12,C[NH+](C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12	mol34077	CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
7.88000011444092	QSARToolbox	1	0	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=[OH+])c2)cc1,COc1ccc(C[C@H](C)NC[C@@H]([OH2+])c2ccc(O)c(NC=O)c2)cc1,COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1,COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([O-])c(NC=O)c2)cc1	mol34078	COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1
3.02999997138977	QSARToolbox	0	-1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)[N-]1,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)[O-])N1	mol34079	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
12.1700000762939	QSARToolbox	0	-1	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	mol34081	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
4.73000001907349	QSARToolbox	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
3.3199999332428	QSARToolbox	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
3.08999991416931	QSARToolbox	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
4.75	QSARToolbox	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
4.8	AttenGpKa training set	-1	-2	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	C/C(=C\C(=O)[O-])C(=O)[O-]	mol22526	C/C(=C\C(=O)O)C(=O)O
3.09	AttenGpKa training set	0	-1	C/C(=C\C(=O)O)C(=O)O	C/C(=C\C(=O)O)C(=O)[O-],C/C(=C\C(=O)[O-])C(=O)O	mol22526	C/C(=C\C(=O)O)C(=O)O
2.72000002861023	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
0.0700000002980232	QSARToolbox	0	-1	O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
1.1599999666214	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[As](=O)([O-])O)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-],O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(S(=O)(=O)[O-])cc2c1	mol12148	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1
13.1899995803833	QSARToolbox	-3	-4	O=C([O-])C([O-])([O-])C(=O)O,O=C([O-])C([O-])(O)C(=O)[O-]	O=C([O-])C([O-])([O-])C(=O)[O-]	mol22533	O=C(O)C(O)(O)C(=O)O
1.0	AttenGpKa training set	0	-1	O=C(O)C(O)(O)C(=O)O	O=C([O-])C(O)(O)C(=O)O	mol22533	O=C(O)C(O)(O)C(=O)O
13.19	AttenGpKa training set	-3	-4	O=C([O-])C([O-])([O-])C(=O)O,O=C([O-])C([O-])(O)C(=O)[O-]	O=C([O-])C([O-])([O-])C(=O)[O-]	mol22533	O=C(O)C(O)(O)C(=O)O
6.90000009536743	QSARToolbox	0	-1	O=c1c(O)cccc2cc(O)c(O)c(O)c12	O=c1c(O)cccc2cc(O)c([O-])c(O)c12,O=c1c(O)cccc2cc([O-])c(O)c(O)c12,O=c1c([O-])cccc2cc(O)c(O)c(O)c12,O=c1c(O)cccc2cc(O)c(O)c([O-])c12	mol34082	O=c1c(O)cccc2cc(O)c(O)c(O)c12
2.64000010490417	QSARToolbox	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(O)=[OH+]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
2.65	AttenGpKa training set	3	2	Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+],Cn1cncc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(O)=[OH+],Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(O)=[OH+]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
7.0	AttenGpKa training set	1	0	Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=[OH+])CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)O,Cn1cncc1C[C@H](NC(=O)CCN)C(O)=[OH+]	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
9.5	AttenGpKa training set	0	-1	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,Cn1c[nH+]cc1C[C@H](NC(=O)CCN)C(=O)[O-],Cn1cncc1C[C@H](NC(=O)CC[NH3+])C(=O)[O-]	Cn1cncc1C[C@H]([N-]C(=O)CCN)C(=O)O,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)[O-]	mol29459	Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O
1.95000004768372	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
5.90000009536743	QSARToolbox	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
2.78	AttenGpKa training set	0	-1	O=C(O)/C=C(/CC(=O)O)C(=O)O	O=C([O-])/C=C(/CC(=O)O)C(=O)O,O=C(O)/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)O	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
4.41	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
6.21	AttenGpKa training set	-2	-3	O=C([O-])/C=C(/CC(=O)[O-])C(=O)O,O=C([O-])/C=C(/CC(=O)O)C(=O)[O-],O=C(O)/C=C(/CC(=O)[O-])C(=O)[O-]	O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	mol22564	O=C(O)/C=C(/CC(=O)O)C(=O)O
9.19999980926514	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H](O)CN1,O=C([O-])[C@@H]1C[C@H](O)C[NH2+]1	O=C([O-])[C@@H]1C[C@H](O)CN1,O=C(O)[C@@H]1C[C@H]([O-])CN1	mol34084	O=C(O)[C@@H]1C[C@H](O)CN1
6.51000022888184	QSARToolbox	-1	-2	CC[C@](C)(CC(=O)[O-])C(=O)O,CC[C@](C)(CC(=O)O)C(=O)[O-]	CC[C@](C)(CC(=O)[O-])C(=O)[O-]	mol34085	CCC(C)(CC(=O)O)C(=O)O
4.09000015258789	QSARToolbox	0	-1	CC[C@](C)(CC(=O)O)C(=O)O	CC[C@](C)(CC(=O)[O-])C(=O)O,CC[C@](C)(CC(=O)O)C(=O)[O-]	mol34085	CCC(C)(CC(=O)O)C(=O)O
10.1000003814697	QSARToolbox	0	-1	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@H](C2)[NH+](C)CC4)OCO3,COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3	COc1ccc2c(c1[O-])-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3	mol34086	COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
4.82000017166138	QSARToolbox	1	0	C[N@@+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	C[N@@+]1(O)CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[N@@+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,C[N@@+]1(O)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H]([O-])C=C[C@H]3[C@H]1C5	mol34087	C[N+]1([O-])CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
9.89999961853027	QSARToolbox	0	-1	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O	CCOC(=O)[C@H](Cc1ccc([O-])cc1)NC(C)=O,CCOC(=O)[C@H](Cc1ccc(O)cc1)[N-]C(C)=O	mol34090	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
4.30999994277954	QSARToolbox	1	0	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1,Nc1ccn([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol34091	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
2.95000004768372	QSARToolbox	1	0	NNC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])NN	NNC(=O)C(=O)NN	mol34092	NNC(=O)C(=O)NN
11.3699998855591	QSARToolbox	0	-1	NNC(=O)C(=O)NN	N[N-]C(=O)C(=O)NN	mol34092	NNC(=O)C(=O)NN
1.62000000476837	QSARToolbox	2	1	NNC(=[OH+])C(=O)N[NH3+],[NH3+]NC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])N[NH3+],NNC(=[OH+])C(=[OH+])NN	NNC(=O)C(=O)N[NH3+],NNC(=O)C(=[OH+])NN	mol34092	NNC(=O)C(=O)NN
4.86999988555908	QSARToolbox	0	-1	O=C(O)C[C@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])C[C@H]1C[C@H]2CC[C@@H]1C2	mol34093	O=C(O)CC1CC2CCC1C2
8.30000019073486	QSARToolbox	1	0	Cc1ccc(C2(O)CCN(CCCC(=[OH+])c3ccc(F)cc3)CC2)cc1,Cc1ccc(C2([OH2+])CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,Cc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1	Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1	mol34094	Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
9.0	QSARToolbox	2	1	Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c([NH3+])c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c([NH3+])c1,Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc([NH+]=Nc3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=[NH+]c3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3[NH3+])c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1cc([NH3+])ccc1N=Nc1cccc(N=Nc2ccc([NH3+])cc2N)c1,Nc1ccc(N=[NH+]c2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc([NH+]=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc([NH+]=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=[NH+]c2cccc(N=[NH+]c3ccc(N)cc3N)c2)c(N)c1	Nc1ccc(N=Nc2cccc(N=[NH+]c3ccc(N)cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3[NH3+])c2)c(N)c1,Nc1ccc(N=Nc2cccc(N=Nc3ccc([NH3+])cc3N)c2)c(N)c1,Nc1ccc(N=Nc2cccc([NH+]=Nc3ccc(N)cc3N)c2)c(N)c1	mol34095	Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1
2.08999991416931	QSARToolbox	0	-1	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol25018	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2.395	AttenGpKa training set	0	-1	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	O=c1[c-](CCS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1-c1ccccc1	mol25018	O=C1C(CCS(=O)(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
8.51000022888184	QSARToolbox	0	-1	COC(=O)/C=C/c1ccc(O)cc1	COC(=O)/C=C/c1ccc([O-])cc1	mol34096	COC(=O)/C=C/c1ccc(O)cc1
10.8000001907349	QSARToolbox	-1	-2	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)[N-]CC(=O)NCC(=O)O,CC(C)C[C@H](N)C(=O)NCC(=O)[N-]CC(=O)O	CC(C)C[C@H](N)C(=O)[N-]CC(=O)NCC(=O)[O-],CC(C)C[C@H](N)C(=O)[N-]CC(=O)[N-]CC(=O)O,CC(C)C[C@H](N)C(=O)NCC(=O)[N-]CC(=O)[O-]	mol34097	CC(C)CC(N)C(=O)NCC(=O)NCC(=O)O
9.5	QSARToolbox	-1	-2	O=C([O-])C[C@@H]1NC(=O)NC1=O,O=C(O)C[C@@H]1NC(=O)[N-]C1=O,O=C(O)C[C@@H]1[N-]C(=O)NC1=O	O=C(O)C[C@@H]1[N-]C(=O)[N-]C1=O,O=C([O-])C[C@@H]1NC(=O)[N-]C1=O,O=C([O-])C[C@@H]1[N-]C(=O)NC1=O	mol34099	O=C(O)CC1NC(=O)NC1=O
7.09999990463257	QSARToolbox	1	0	COC(=O)[C@H]([NH3+])CO,COC(=O)[C@H](N)C[OH2+],COC(=[OH+])[C@H](N)CO	COC(=O)[C@H](N)CO	mol34100	COC(=O)C(N)CO
9.03999996185303	QSARToolbox	-3	-4	O=C([O-])C[C-](C(=O)O)P(=O)([O-])O,O=C(O)C[C-](C(=O)[O-])P(=O)([O-])O,O=C(O)C[C-](C(=O)O)P(=O)([O-])[O-],O=C([O-])C[C@@H](C(=O)O)P(=O)([O-])[O-],O=C([O-])C[C-](C(=O)[O-])P(=O)(O)O,O=C([O-])C[C@@H](C(=O)[O-])P(=O)([O-])O,O=C(O)C[C@@H](C(=O)[O-])P(=O)([O-])[O-]	O=C([O-])C[C-](C(=O)[O-])P(=O)([O-])O,O=C([O-])C[C-](C(=O)O)P(=O)([O-])[O-],O=C(O)C[C-](C(=O)[O-])P(=O)([O-])[O-],O=C([O-])C[C@@H](C(=O)[O-])P(=O)([O-])[O-]	mol34101	O=C(O)CC(C(=O)O)P(=O)(O)O
6.30000019073486	QSARToolbox	0	-1	CCOC(=O)[C@H](Cl)C=O	CCOC(=O)[C-](Cl)C=O	mol34102	CCOC(=O)C(Cl)C=O
9.21000003814697	QSARToolbox	-4	-5	[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,CC(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)O	[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C(C)=O)C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C@H](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)[O-],CC(=O)[C-](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C@@H](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)O)C(=O)[C-](C([CH2-])=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)O)C(=O)[C@H](C([CH2-])=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C@H](C([CH2-])=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C@@H](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)OC(=O)[C@@H](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)O)C(=O)[C-](C(C)=O)C(=O)[O-],[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)OC(=O)[C@@H](C([CH2-])=O)C(=O)[C@@H](C(C)=O)C(=O)O,[CH2-]C(=O)[C@@H](C(=O)[O-])C(=O)[C-](C(C)=O)C(=O)OC(=O)[C-](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O,[CH2-]C(=O)[C@H](C(=O)OC(=O)[C-](C(C)=O)C(=O)[C@@H](C([CH2-])=O)C(=O)[O-])C(=O)[C@@H](C([CH2-])=O)C(=O)O,[CH2-]C(=O)[C-](C(=O)[O-])C(=O)[C@H](C([CH2-])=O)C(=O)OC(=O)[C@H](C(C)=O)C(=O)[C-](C(C)=O)C(=O)O	mol34103	CC(=O)C(C(=O)O)C(=O)C(C(C)=O)C(=O)OC(=O)C(C(C)=O)C(=O)C(C(C)=O)C(=O)O
7.78999996185303	QSARToolbox	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
7.90000009536743	QSARToolbox	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
7.733333333	AttenGpKa training set	0	-1	O=S(=O)([O-])C[C@H](O)CN1CC[NH+](CCO)CC1,O=S(=O)(O)C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)([O-])C[C@H](O)C[NH+]1CCN(CCO)CC1	O=S(=O)(O)C[C@H](O)CN1CCN(CC[O-])CC1,O=S(=O)([O-])C[C@H](O)CN1CCN(CCO)CC1,O=S(=O)(O)C[C@H]([O-])CN1CCN(CCO)CC1	mol29710	O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
9.10999965667725	QSARToolbox	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
9.0	QSARToolbox	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
9.11	AttenGpKa training set	0	-1	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-],CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	CC(C)(C[O-])NC[C@H](O)CS(=O)(=O)O,CC(C)(CO)NC[C@H]([O-])CS(=O)(=O)O,CC(C)(CO)NC[C@H](O)CS(=O)(=O)[O-]	mol29617	CC(C)(CO)NCC(O)CS(=O)(=O)O
7.59999990463257	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
7.53999996185303	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
7.57	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@H](O)CN(CCO)CCO,O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	mol24409	O=S(=O)(O)CC(O)CN(CCO)CCO
7.59999990463257	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
7.65000009536743	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
7.69999980926514	QSARToolbox	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
7.65	AttenGpKa training set	0	-1	O=S(=O)(O)C[C@H](O)CNC(CO)(CO)CO,O=S(=O)([O-])C[C@H](O)C[NH2+]C(CO)(CO)CO	O=S(=O)([O-])C[C@H](O)CNC(CO)(CO)CO	mol24410	O=S(=O)(O)CC(O)CNC(CO)(CO)CO
10.8400001525879	QSARToolbox	1	0	Cc1ccc(NC(=N)NC(N)=[NH2+])cc1,Cc1ccc(NC(=[NH2+])NC(=N)N)cc1	Cc1ccc(NC(=N)NC(=N)N)cc1	mol34104	Cc1ccc(NC(=N)NC(=N)N)cc1
4.53999996185303	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
4.36999988555908	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
4.21999979019165	QSARToolbox	0	-1	CCN(CC)c1ccccc1S(=O)(=O)O,CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]	CCN(CC)c1ccccc1S(=O)(=O)[O-]	mol34107	CCN(CC)c1ccccc1S(=O)(=O)O
3.16000008583069	QSARToolbox	0	-1	CCOC(=O)/C=C\C(=O)O	CCOC(=O)/C=C\C(=O)[O-]	mol9565	CCOC(=O)/C=C\C(=O)O
3.02	AttenGpKa training set	0	-1	CCOC(=O)/C=C\C(=O)O	CCOC(=O)/C=C\C(=O)[O-]	mol9565	CCOC(=O)/C=C\C(=O)O
10.1300001144409	QSARToolbox	-2	-3	O=S(=O)([O-])c1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=S(=O)([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc(S(=O)(=O)O)c3)c([O-])ccc2c1	O=S(=O)([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol34109	O=S(=O)(O)c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
4.09999990463257	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC
1.70000004768372	QSARToolbox	1	0	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC	mol34110	COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(C)=C4CCC(=O)OC)c(C)c3CCC(=O)OC
3.5	QSARToolbox	0	-1	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O	O=C(CCl)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,O=C([CH-]Cl)N[C@@H](Cc1ccc(O)cc1)C(=O)O,O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],O=C(CCl)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol34187	O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0	QSARToolbox	0	-1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([S-])CC[C@]4(C)[C@H]3CC[C@]12C	mol34188	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C
3.0	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol34189	O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
8.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(N=Nc2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2cccc[nH+]2)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ccccn2)c([O-])c2ccccc12	mol34190	O=S(=O)(O)c1cc(N=Nc2ccccn2)c(O)c2ccccc12
3.27999997138977	QSARToolbox	0	-1	Cn1nn[nH]c1=S	Cn1nn[n-]c1=S	mol25863	Cn1nn[nH]c1=S
7.65000009536743	QSARToolbox	0	-1	Oc1nc2ncnc(O)c2[nH]1,[O-]c1nc2[nH+]cnc(O)c2[nH]1,[O-]c1nc[nH+]c2nc(O)[nH]c12,[O-]c1ncnc2[nH+]c(O)[nH]c12,[O-]c1nc2nc[nH+]c(O)c2[nH]1	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
9.86999988555908	QSARToolbox	-1	-2	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	[O-]c1ncnc2nc(O)[n-]c12,[O-]c1nc2ncnc([O-])c2[nH]1,[O-]c1nc2ncnc(O)c2[n-]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
7.65	AttenGpKa training set	0	-1	Oc1nc2ncnc(O)c2[nH]1,[O-]c1nc2[nH+]cnc(O)c2[nH]1,[O-]c1nc[nH+]c2nc(O)[nH]c12,[O-]c1ncnc2[nH+]c(O)[nH]c12,[O-]c1nc2nc[nH+]c(O)c2[nH]1	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
9.87	AttenGpKa training set	-1	-2	[O-]c1nc2ncnc(O)c2[nH]1,Oc1nc2ncnc(O)c2[n-]1,[O-]c1ncnc2nc(O)[nH]c12,[O-]c1nc2[nH+]cnc([O-])c2[nH]1	[O-]c1ncnc2nc(O)[n-]c12,[O-]c1nc2ncnc([O-])c2[nH]1,[O-]c1nc2ncnc(O)c2[n-]1	mol29508	Oc1nc2ncnc(O)c2[nH]1
3.49000000953674	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)(C)OC(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol34191	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.00999999046326	QSARToolbox	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	mol34192	O=C(O)[C@H]1O[C@@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
4.11999988555908	QSARToolbox	0	-1	O=C(O)/C=C/c1cccc(F)c1	O=C([O-])/C=C/c1cccc(F)c1	mol23298	O=C(O)/C=C/c1cccc(F)c1
4.12	AttenGpKa training set	0	-1	O=C(O)/C=C/c1cccc(F)c1	O=C([O-])/C=C/c1cccc(F)c1	mol23298	O=C(O)/C=C/c1cccc(F)c1
2.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol34193	O=C(O)[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
11.6099996566772	QSARToolbox	-1	-2	Oc1cccnc1[S-],[O-]c1cccnc1S	[O-]c1cccnc1[S-]	mol34194	Oc1cccnc1S
8.89999961853027	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1S,Oc1cccnc1S	Oc1cccnc1[S-],[O-]c1cccnc1S	mol34194	Oc1cccnc1S
6.23999977111816	QSARToolbox	-1	-2	O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1O	O=P([O-])(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H]1O,O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	mol34195	O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O
0.949999988079071	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)O)O[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H](C(=O)[O-])[C@H](C(=O)O)O[C@@H]1C(=O)O,O=C(O)[C-]1O[C@@H](C(=O)O)[C@H](C(=O)O)[C@H]1C(=O)O,O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)O)O[C@@H]1C(=O)[O-]	mol34196	O=C(O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
4.21999979019165	QSARToolbox	0	-1	CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O	CC(C)=CCC1=C(O)[C@]([O-])(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O,CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-],CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O,CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)[CH-]C(C)C)=C1O	mol34197	CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
2.94000005722046	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol34198	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O
9.30000019073486	QSARToolbox	1	0	CC[C@H]1SC2=[NH+]CCN2[C@]1(O)c1ccc(Cl)cc1	CC[C@H]1SC2=[NH+]CCN2[C@]1([O-])c1ccc(Cl)cc1,CC[C@H]1SC2=NCCN2[C@]1(O)c1ccc(Cl)cc1	mol34199	CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1
2.09999990463257	QSARToolbox	0	-1	O=C([O-])CC[C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O,O=C(O)CC[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CCC(=O)O)C(=O)O	O=C(O)CC[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CC[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CCC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CCC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CCC(=O)O)C(=O)O,O=C([O-])CC[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O	mol34200	O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
7.34000015258789	QSARToolbox	2	1	C[NH2+]C1CC[NH+](C)CC1	C[NH2+]C1CCN(C)CC1,CNC1CC[NH+](C)CC1	mol34201	CNC1CCN(C)CC1
7.03000020980835	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21	mol34202	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21
6.13000011444092	QSARToolbox	-1	-2	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
1.11000001430511	QSARToolbox	0	-1	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	mol34206	O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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4.19999980926514	QSARToolbox	2	1	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(O)=[OH+])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(O)=[OH+])c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(O)=[OH+])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(O)=[OH+])=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=[OH+])c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)[O-])c3C,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C	mol34211	CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C
13.710000038147	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]1O	mol34212	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
2.91000008583069	QSARToolbox	0	-1	O=C(O)CS[C@H](CC(=O)O)C(=O)O	O=C([O-])CS[C@H](CC(=O)O)C(=O)O,O=C(O)CS[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](SCC(=O)O)C(=O)O	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
3.91000008583069	QSARToolbox	-1	-2	O=C([O-])CS[C@H](CC(=O)O)C(=O)O,O=C(O)CS[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](SCC(=O)O)C(=O)O	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](SCC(=O)O)C(=O)[O-],O=C([O-])CS[C@H](CC(=O)O)C(=O)[O-]	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
5.03000020980835	QSARToolbox	-2	-3	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](SCC(=O)O)C(=O)[O-],O=C([O-])CS[C@H](CC(=O)O)C(=O)[O-]	O=C([O-])CS[C@H](CC(=O)[O-])C(=O)[O-]	mol34227	O=C(O)CSC(CC(=O)O)C(=O)O
4.69999980926514	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)[O-],CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)O	CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-]	mol34228	CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O
13.1199998855591	QSARToolbox	-1	-2	[O-][C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccccc2CO)O[C@H](CO)[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccccc2CO)O[C@@H]1CO,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O	[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H]([O-])[C@@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1[O-],[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,[O-][C@H]1[C@H](Oc2ccccc2CO)O[C@H](CO)[C@@H]([O-])[C@@H]1O,[O-][C@H]1[C@H]([O-])[C@@H](CO)O[C@@H](Oc2ccccc2CO)[C@@H]1O,[O-][C@@H]1[C@@H]([O-])[C@H](Oc2ccccc2CO)O[C@H](CO)[C@H]1O,[O-]Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],[O-]Cc1ccccc1O[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,[O-]C[C@H]1O[C@@H](Oc2ccccc2CO)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34229	OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
4.92000007629395	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.90000009536743	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.14000010490417	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.84000015258789	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.22000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.27999997138977	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
4.92	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
3.29	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@@H](O)C(=O)O	O=C([O-])[C@@H](O)[C@@H](O)C(=O)O	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
13.97	AttenGpKa training set	-3	-4	O=C([O-])[C-](O)[C@@H]([O-])C(=O)O,O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)O,O=C(O)[C-]([O-])[C-](O)C(=O)O,O=C(O)[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@@H](O)C(=O)[O-],O=C(O)[C-](O)[C@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H](O)C(=O)O,O=C([O-])[C-](O)[C@H](O)C(=O)[O-],O=C([O-])[C@@H](O)[C@@H]([O-])C(=O)[O-]	O=C(O)[C-]([O-])[C-](O)C(=O)[O-],O=C(O)[C-]([O-])[C@H]([O-])C(=O)[O-],O=C([O-])[C@@H]([O-])[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C-]([O-])C(=O)O,O=C([O-])[C-]([O-])[C@@H](O)C(=O)[O-],O=C([O-])[C-](O)[C@@H]([O-])C(=O)[O-],O=C([O-])[C-]([O-])[C-](O)C(=O)O,O=C([O-])[C-](O)[C-](O)C(=O)[O-]	mol22544	O=C(O)[C@@H](O)[C@@H](O)C(=O)O
10.5299997329712	QSARToolbox	1	0	C1C[NH+]2CCC1C2	C1CN2CCC1C2	mol34230	C1CN2CCC1C2
6.44999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
2.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
12.2700004577637	QSARToolbox	-1	-2	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
7.38000011444092	QSARToolbox	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])[NH+]=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)[NH+]=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
7.48	AttenGpKa training set	0	-1	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])[NH+]=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)[NH+]=C(S)N=C1[O-]	C=CC[C@]1([C@H](C)CCC)C(=O)N=C([S-])N=C1O,C=CC[C@]1([C@H](C)CCC)C(=O)N=C(S)N=C1[O-]	mol6989	C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O
2.0	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@H](N)C(O)=[OH+],Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H]([NH3+])C(O)=[OH+]	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
6.48000001907349	QSARToolbox	1	0	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	Cn1c[nH+]cc1C[C@H](N)C(=O)[O-],Cn1cncc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)[O-]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
1.69000005722046	QSARToolbox	2	1	Cn1c[nH+]cc1C[C@H](N)C(O)=[OH+],Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H]([NH3+])C(O)=[OH+]	Cn1c[nH+]cc1C[C@H]([NH3+])C(=O)[O-],Cn1c[nH+]cc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)O,Cn1cncc1C[C@H](N)C(O)=[OH+]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
8.85000038146973	QSARToolbox	0	-1	Cn1c[nH+]cc1C[C@H](N)C(=O)[O-],Cn1cncc1C[C@H](N)C(=O)O,Cn1cncc1C[C@H]([NH3+])C(=O)[O-]	Cn1cncc1C[C@H](N)C(=O)[O-]	mol34231	Cn1cncc1C[C@H](N)C(=O)O
2.82999992370605	QSARToolbox	0	-1	O=C1NC(=O)C(O)C(=O)N1	O=c1[nH]c(=O)[c-](O)c(=O)[nH]1,O=C1[N-]C(=O)C(O)C(=O)N1,O=C1NC(=O)C([O-])C(=O)N1	mol34232	O=C1NC(=O)C(O)C(=O)N1
4.21000003814697	QSARToolbox	0	-1	O=C(O)/C=C/c1ccc(F)cc1	O=C([O-])/C=C/c1ccc(F)cc1	mol23299	O=C(O)/C=C/c1ccc(F)cc1
4.21	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(F)cc1	O=C([O-])/C=C/c1ccc(F)cc1	mol23299	O=C(O)/C=C/c1ccc(F)cc1
7.17999982833862	QSARToolbox	0	-1	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(=O)c([O-])cc1[C@@H](NC(C)=O)CC2	mol34233	COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
5.71999979019165	QSARToolbox	1	0	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=[OH+])cc21,C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21	mol34234	CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
4.8899998664856	QSARToolbox	1	0	COc1ccc2c(c1OC)C[NH+](C)CCc1cc3c(cc1C(=O)C2)OCO3,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=[OH+])C2)OCO3	COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3	mol34235	COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
4.28000020980835	QSARToolbox	0	-1	O=C/C(Br)=C(/Br)C(=O)O	O=C/C(Br)=C(/Br)C(=O)[O-]	mol34236	O=C/C(Br)=C(/Br)C(=O)O
9.14000034332275	QSARToolbox	1	0	NC[C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)CO,[NH3+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,NC[C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,NC[C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO,NC[C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+]	NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol34237	NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
8.44999980926514	QSARToolbox	0	-1	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[n-]cc(c34)C[C@H]21,CN1C[C@H](C(=O)[O-])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol34238	CN1C[C@H](C(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
4.59000015258789	QSARToolbox	-1	-2	O=P([O-])([O-])C[NH+](Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)C[NH+](Cc1ccccc1)CP(=O)([O-])O,O=P(O)(O)[CH-]N(Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)CN(Cc1ccccc1)CP(=O)(O)O	O=P(O)(O)[CH-]N(Cc1ccccc1)CP(=O)([O-])O,O=P(O)(O)[CH-]N([CH-]P(=O)(O)O)Cc1ccccc1,O=P([O-])([O-])C[NH+](Cc1ccccc1)CP(=O)([O-])O,O=P([O-])(O)CN(Cc1ccccc1)CP(=O)([O-])O,O=P([O-])([O-])CN(Cc1ccccc1)CP(=O)(O)O,O=P([O-])(O)[CH-]N(Cc1ccccc1)CP(=O)(O)O	mol34239	O=P(O)(O)CN(Cc1ccccc1)CP(=O)(O)O
8.60999965667725	QSARToolbox	-1	-2	O=S(=O)(O)c1cc(O)c2cc([O-])ccc2c1,O=S(=O)(O)c1cc([O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(O)c2cc(O)ccc2c1	O=S(=O)(O)c1cc([O-])c2cc([O-])ccc2c1,O=S(=O)([O-])c1cc([O-])c2cc(O)ccc2c1,O=S(=O)([O-])c1cc(O)c2cc([O-])ccc2c1	mol34240	O=S(=O)(O)c1cc(O)c2cc(O)ccc2c1
7.82000017166138	QSARToolbox	0	-1	OCCOC(=[OH+])C[S-],O=C(C[S-])OCC[OH2+],O=C(CS)OCCO	O=C(CS)OCC[O-],O=C(C[S-])OCCO	mol34242	O=C(CS)OCCO
12.6800003051758	QSARToolbox	0	-1	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol34244	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.29999995231628	QSARToolbox	1	0	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]1O,[NH3+]c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[OH2+],Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]1O,Nc1ccccc1O[C@@H]1O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]1O	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[NH3+]c1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol34245	Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34247	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
3.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol34247	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
5.92999982833862	QSARToolbox	2	1	C[C@H](C[NH3+])[NH+](C)C	C[C@H](CN)[NH+](C)C,C[C@H](C[NH3+])N(C)C	mol34248	CC(CN)N(C)C
8.8100004196167	QSARToolbox	1	0	CC[NH2+]C[C@H](C)O,CCNC[C@H](C)[OH2+]	CCNC[C@H](C)O	mol34250	CCNCC(C)O
8.56999969482422	QSARToolbox	1	0	CC[NH2+]C[C@H](C)O,CCNC[C@H](C)[OH2+]	CCNC[C@H](C)O	mol34250	CCNCC(C)O
6.75	QSARToolbox	2	1	OCC(CO)(CO)[NH2+]CCC[NH2+]C(CO)(CO)CO	OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO	mol24414	OCC(CO)(CO)NCCCNC(CO)(CO)CO
9.1	AttenGpKa training set	1	0	OCC(CO)(CO)NCCC[NH2+]C(CO)(CO)CO	OCC(CO)(CO)NCCCNC(CO)(CO)CO	mol24414	OCC(CO)(CO)NCCCNC(CO)(CO)CO
5.5	QSARToolbox	3	2	CC[NH+](CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12	CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4cc[nH+]cc4c3cc12,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccncc4c3cc12	mol34251	CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccncc4c3cc12
3.83999991416931	QSARToolbox	1	0	COC(=O)[C@@H]1CSC[NH2+]1,COC(=[OH+])[C@@H]1CSCN1	COC(=O)[C@@H]1CSCN1	mol34252	COC(=O)[C@@H]1CSCN1
1.21000003814697	QSARToolbox	0	-1	CC[C@H](C)OP(=O)(O)O[C@@H](C)CC	CC[C@H](C)OP(=O)([O-])O[C@@H](C)CC	mol34254	CCC(C)OP(=O)(O)OC(C)CC
9.36999988555908	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.70000004768372	QSARToolbox	1	0	Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.27000045776367	QSARToolbox	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.3	AttenGpKa training set	1	0	Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
9.24	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29707	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
2.36999988555908	QSARToolbox	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
1.60000002384186	QSARToolbox	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
2.14	AttenGpKa training set	0	-1	CO[P@@](C)(=O)O	CO[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)OC	mol28886	COP(C)(=O)O
5.80000019073486	QSARToolbox	0	-1	CC1(C)C(O)=CC(=O)C=C1O	CC1(C)C([O-])=CC(=O)C=C1O	mol34257	CC1(C)C(O)=CC(=O)C=C1O
5.48999977111816	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H]([NH3+])CC2,COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=[OH+])cc1[C@@H](N)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2,COc1cc2c(c(OC)c1OC)-c1ccc([O-])c(=O)cc1[C@@H]([NH3+])CC2	mol34258	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2
2.39000010490417	QSARToolbox	0	-1	C[C@@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O	C[C@@H](CN(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O,C[C@@H](C[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol34259	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
12.0	QSARToolbox	0	-1	N=C(NCc1ccccc1)N[N+](=O)[O-]	[N-]=C(NCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCc1ccccc1,N=C([N-]Cc1ccccc1)N[N+](=O)[O-]	mol28056	N=C(NCc1ccccc1)N[N+](=O)[O-]
3.70000004768372	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
1.29999995231628	QSARToolbox	2	1	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C	C=CC1=C(C)c2cc3[nH]c(cc4[nH+]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=[OH+])OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1[nH+]2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C,C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=[OH+])OC)=C4C)c(C)c3C=C	mol34260	C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
9.23999977111816	QSARToolbox	1	0	NCC(CO)(CO)C[OH2+],[NH3+]CC(CO)(CO)CO	NCC(CO)(CO)CO	mol34261	NCC(CO)(CO)CO
10.1999998092651	QSARToolbox	-1	-2	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[CH-]C4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc([O-])c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc([O-])cc3)CC4=O)O[C@H](C[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](C[O-])[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	mol34262	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
9.60000038146973	QSARToolbox	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
9.64999961853027	QSARToolbox	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
9.6	AttenGpKa training set	0	-1	O=S(=O)([O-])C[C@@H](O)C[NH2+]C1CCCCC1,O=S(=O)(O)C[C@@H](O)CNC1CCCCC1	O=S(=O)([O-])C[C@@H](O)CNC1CCCCC1	mol24408	O=S(=O)(O)CC(O)CNC1CCCCC1
10.960000038147	QSARToolbox	0	-1	CCCCCCCCC(=O)NO	CCCCCCCCC(=O)N[O-],CCCCCCCCC(=O)[N-]O	mol34263	CCCCCCCCC(=O)NO
11.6999998092651	QSARToolbox	0	-1	O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2N1	O=C1CN2CCO[C@]2(c2ccccc2F)c2cc(Br)ccc2[N-]1	mol34264	O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1
3.07999992370605	QSARToolbox	1	0	CC(C)(C)CNC(=S)Nc1ccc[nH+]c1,CC(C)(C)CNC(=[SH+])Nc1cccnc1	CC(C)(C)CNC(=S)Nc1cccnc1	mol34265	CC(C)(C)CNC(=S)Nc1cccnc1
7.69000005722046	QSARToolbox	0	-1	COc1cc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)ccc1[O-],COc1cc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-],COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O	COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1[O-]	mol34373	COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O
7.76000022888184	QSARToolbox	0	-1	COc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)ccc1[O-],COc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)ccc1[O-],COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O,COc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)ccc1[O-]	COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1[O-],COc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)ccc1O	mol34374	COc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
7.94000005722046	QSARToolbox	0	-1	COc1cc(/[NH+]=N/c2ccccc2)ccc1[O-],COc1cc(/N=N/c2ccccc2)ccc1O,COc1cc(/N=[NH+]/c2ccccc2)ccc1[O-]	COc1cc(/N=N/c2ccccc2)ccc1[O-]	mol34375	COc1cc(/N=N/c2ccccc2)ccc1O
9.31999969482422	QSARToolbox	1	0	COc1cc2c(c(OC)c1OC)[NH+]=CNC2	COc1cc2c(c(OC)c1OC)N=CNC2	mol34376	COc1cc2c(c(OC)c1OC)N=CNC2
9.69999980926514	QSARToolbox	0	-1	COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])C[C@H]1c3cc(O)c(OC)cc3C[C@@H]2[NH+]1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)[NH+]1C	COc1cc2c(cc1[O-])C[C@H]1c3cc(O)c(OC)cc3C[C@@H]2N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc([O-])c(OC)cc3[C@H](C2)[NH+]1C	mol34377	COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C
9.80000019073486	QSARToolbox	0	-1	COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C,COc1cc2c(cc1[O-])[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)[NH+]1C	COc1cc2c(cc1[O-])[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C	mol34378	COc1cc2c(cc1O)[C@@H]1Cc3cc(OC)c(OC)cc3[C@H](C2)N1C
5.92999982833862	QSARToolbox	1	0	COc1cc2c(NN)[nH+]cnc2c(OC)c1OC,COc1cc2c([NH2+]N)ncnc2c(OC)c1OC,COc1cc2c(N[NH3+])ncnc2c(OC)c1OC,COc1cc2c(NN)nc[nH+]c2c(OC)c1OC	COc1cc2c(NN)ncnc2c(OC)c1OC	mol34379	COc1cc2c(NN)ncnc2c(OC)c1OC
6.07999992370606	QSARToolbox	1	0	COc1cc2c(NNCCO)nc[nH+]c2c(OC)c1OC,COc1cc2c(N[NH2+]CCO)ncnc2c(OC)c1OC,COc1cc2c([NH2+]NCCO)ncnc2c(OC)c1OC,COc1cc2c(NNCCO)[nH+]cnc2c(OC)c1OC,COc1cc2c(NNCC[OH2+])ncnc2c(OC)c1OC	COc1cc2c(NNCCO)ncnc2c(OC)c1OC	mol34380	COc1cc2c(NNCCO)ncnc2c(OC)c1OC
3.29999995231628	QSARToolbox	2	1	COc1cc2c(OCCNN)[nH+]c[nH+]c2c(OC)c1OC,COc1cc2c(OCC[NH2+][NH3+])ncnc2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)nc[nH+]c2c(OC)c1OC,COc1cc2c(OCCN[NH3+])nc[nH+]c2c(OC)c1OC,COc1cc2c(OCCN[NH3+])[nH+]cnc2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)[nH+]cnc2c(OC)c1OC	COc1cc2c(OCCNN)[nH+]cnc2c(OC)c1OC,COc1cc2c(OCCN[NH3+])ncnc2c(OC)c1OC,COc1cc2c(OCCNN)nc[nH+]c2c(OC)c1OC,COc1cc2c(OCC[NH2+]N)ncnc2c(OC)c1OC	mol34381	COc1cc2c(OCCNN)ncnc2c(OC)c1OC
9.10000038146973	QSARToolbox	0	-1	COc1ccc(C(=O)Oc2ccccc2)c(O)c1	COc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol30786	COc1ccc(C(=O)Oc2ccccc2)c(O)c1
9.1	AttenGpKa training set	0	-1	COc1ccc(C(=O)Oc2ccccc2)c(O)c1	COc1ccc(C(=O)Oc2ccccc2)c([O-])c1	mol30786	COc1ccc(C(=O)Oc2ccccc2)c(O)c1
4.30999994277954	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(CO)c1	COc1ccc(C(=O)O)c(C[O-])c1,COc1ccc(C(=O)[O-])c(CO)c1	mol34382	COc1ccc(C(=O)O)c(CO)c1
4.82999992370606	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O[C@H](C)c2ccc(C)cc2)c1	COc1ccc(C(=O)[O-])c(O[C@H](C)c2ccc(C)cc2)c1	mol34383	COc1ccc(C(=O)O)c(OC(C)c2ccc(C)cc2)c1
4.53000020980835	QSARToolbox	0	-1	COc1ccc(C(=O)O)c(O[C@@H](C)c2ccccc2)c1	COc1ccc(C(=O)[O-])c(O[C@@H](C)c2ccccc2)c1	mol34384	COc1ccc(C(=O)O)c(OC(C)c2ccccc2)c1
11.0	QSARToolbox	-1	-2	COc1ccc(C(=O)[O-])c(C(=O)Nc2ccccc2)c1,COc1ccc(C(=O)O)c(C(=O)[N-]c2ccccc2)c1	COc1ccc(C(=O)[O-])c(C(=O)[N-]c2ccccc2)c1	mol34385	COc1ccc(C(=O)O)c(C(=O)Nc2ccccc2)c1
3.09999990463257	QSARToolbox	0	-1	COc1ccc(CC(=O)C(=O)O)cc1OC	COc1ccc([CH-]C(=O)C(=O)O)cc1OC,COc1ccc(CC(=O)C(=O)[O-])cc1OC	mol34386	COc1ccc(CC(=O)C(=O)O)cc1OC
2.11999988555908	QSARToolbox	1	0	COc1ccc(C[C@@H](N)C(O)=[OH+])c(F)c1,COc1ccc(C[C@@H]([NH3+])C(=O)O)c(F)c1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(F)c1,COc1ccc(C[C@@H](N)C(=O)O)c(F)c1	mol34387	COc1ccc(CC(N)C(=O)O)c(F)c1
4.30000019073486	QSARToolbox	0	-1	COc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1	COc1ccc(CCC[c-]2c(=O)n(C)c(=O)n(C)c2=O)cc1	mol34388	COc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1
3.07999992370605	QSARToolbox	3	2	COc1ccc(C[NH2+]CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC,COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(CNCC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC	COc1ccc(CNCC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(C[NH2+]CC[NH+](Cc2ccccn2)Cc2ccccn2)cc1OC,COc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2cccc[nH+]2)cc1OC,COc1ccc(CNCCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1OC	mol34389	COc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1OC
10.6999998092651	QSARToolbox	0	-1	COc1ccc(NC(=N)N[N+](=O)[O-])cc1	COc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,COc1ccc([N-]C(=N)N[N+](=O)[O-])cc1,COc1ccc(NC(=N)[N-][N+](=O)[O-])cc1	mol28076	COc1ccc(NC(=N)N[N+](=O)[O-])cc1
10.7	AttenGpKa training set	0	-1	COc1ccc(NC(=N)N[N+](=O)[O-])cc1	COc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,COc1ccc([N-]C(=N)N[N+](=O)[O-])cc1,COc1ccc(NC(=N)[N-][N+](=O)[O-])cc1	mol28076	COc1ccc(NC(=N)N[N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	1	0	COc1ccc(/[NH+]=C(\N)c2ccccc2)cc1	COc1ccc(/N=C(\N)c2ccccc2)cc1	mol28091	COc1ccc(/N=C(\N)c2ccccc2)cc1
9.55	AttenGpKa training set	1	0	COc1ccc(/[NH+]=C(\N)c2ccccc2)cc1	COc1ccc(/N=C(\N)c2ccccc2)cc1	mol28091	COc1ccc(/N=C(\N)c2ccccc2)cc1
10.0900001525879	QSARToolbox	-1	-2	COc1ccc(NC(=O)C(=NO)C(C)=N[O-])cc1,COc1ccc([N-]C(=O)C(=NO)C(C)=NO)cc1,COc1ccc(NC(=O)C(=N[O-])C(C)=NO)cc1	COc1ccc([N-]C(=O)C(=NO)C(C)=N[O-])cc1,COc1ccc([N-]C(=O)C(=N[O-])C(C)=NO)cc1,COc1ccc(NC(=O)C(=N[O-])C(C)=N[O-])cc1	mol34390	COc1ccc(NC(=O)C(=NO)C(C)=NO)cc1
8.53999996185303	QSARToolbox	1	0	COc1ccc(NC(=O)C[NH3+])cc1,COc1ccc(NC(=[OH+])CN)cc1	COc1ccc(NC(=O)CN)cc1	mol34391	COc1ccc(NC(=O)CN)cc1
4.07999992370606	QSARToolbox	0	-1	COc1ccc(NC(=O)/C=C\C(=O)O)cc1	COc1ccc([N-]C(=O)/C=C\C(=O)O)cc1,COc1ccc(NC(=O)/C=C\C(=O)[O-])cc1	mol34392	COc1ccc(NC(=O)/C=C\C(=O)O)cc1
4.03000020980835	QSARToolbox	0	-1	COc1ccc(NC(=O)/C=C\C(=O)O)cc1	COc1ccc([N-]C(=O)/C=C\C(=O)O)cc1,COc1ccc(NC(=O)/C=C\C(=O)[O-])cc1	mol34392	COc1ccc(NC(=O)/C=C\C(=O)O)cc1
8.82999992370606	QSARToolbox	0	-1	COc1ccc(NC(=S)CC(C)=O)cc1,[CH2-]C(=O)CC(=[SH+])Nc1ccc(OC)cc1	COc1ccc([N-]C(=S)CC(C)=O)cc1,[CH2-]C(=O)CC(=S)Nc1ccc(OC)cc1,COc1ccc(NC(=S)[CH-]C(C)=O)cc1	mol34393	COc1ccc(NC(=S)CC(C)=O)cc1
10.210000038147	QSARToolbox	0	-1	COc1ccc([NH2+]C([O-])=CC(C)=O)cc1,COc1ccc(NC(O)=CC(C)=O)cc1	[CH2-]C(=O)C=C(O)Nc1ccc(OC)cc1,COc1ccc(NC([O-])=CC(C)=O)cc1,COc1ccc([N-]C(O)=CC(C)=O)cc1	mol34394	COc1ccc(NC(O)=CC(C)=O)cc1
7.69999980926514	QSARToolbox	0	-1	COc1ccc(NC([S-])=CC(C)=[OH+])cc1,COc1ccc(NC(S)=CC(C)=O)cc1,COc1ccc([NH2+]C([S-])=CC(C)=O)cc1	COc1ccc([N-]C(S)=CC(C)=O)cc1,COc1ccc(NC([S-])=CC(C)=O)cc1,[CH2-]C(=O)C=C(S)Nc1ccc(OC)cc1	mol34395	COc1ccc(NC(S)=CC(C)=O)cc1
3.0	QSARToolbox	0	-1	COc1ccc(NC(=S)S)cc1	COc1ccc([N-]C(=S)S)cc1,COc1ccc(NC(=S)[S-])cc1	mol34396	COc1ccc(NC(=S)S)cc1
0.800000011920929	QSARToolbox	2	1	COc1ccc([NH2+]CCN(C)C(=[OH+])c2ccccc2)cc1	COc1ccc(NCCN(C)C(=[OH+])c2ccccc2)cc1,COc1ccc([NH2+]CCN(C)C(=O)c2ccccc2)cc1	mol34398	COc1ccc(NCCN(C)C(=O)c2ccccc2)cc1
1.75999999046326	QSARToolbox	0	-1	COc1ccc(NCS(=O)(=O)O)cc1,COc1ccc([NH2+]CS(=O)(=O)[O-])cc1	COc1ccc(NCS(=O)(=O)[O-])cc1	mol34399	COc1ccc(NCS(=O)(=O)O)cc1
10.6499996185303	QSARToolbox	0	-1	COc1ccc(NN=C(C(C)=O)C(C)=O)cc1	COc1ccc([N-]N=C(C(C)=O)C(C)=O)cc1,[CH2-]C(=O)C(=NNc1ccc(OC)cc1)C(C)=O	mol34400	COc1ccc(NN=C(C(C)=O)C(C)=O)cc1
7.26999998092651	QSARToolbox	0	-1	COc1ccc(NN=C(C=O)P(=O)(OC)OC)cc1	COc1ccc([N-]N=C(C=O)P(=O)(OC)OC)cc1	mol34401	COc1ccc(NN=C(C=O)P(=O)(OC)OC)cc1
4.0	QSARToolbox	1	0	COc1ccc([NH2+]O)cc1	COc1ccc(NO)cc1	mol24742	COc1ccc(NO)cc1
5.51000022888184	QSARToolbox	0	-1	COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#[NH+])ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccc(C#N)cc3[nH+]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[n-]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1,COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1	mol34402	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3cc(C#N)ccc3[nH]2)c1
4.53000020980835	QSARToolbox	1	0	COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccccc3[nH+]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(O)=[OH+])cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2[nH]c3ccccc3[nH+]2)c1	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2[nH]c3ccccc3[nH+]2)c1,COc1ccc([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	mol34403	COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1
8.44999980926514	QSARToolbox	-2	-3	COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/Nc3ccc(OC)cc3)C(=O)[N-]C2=O)cc1,COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)NC2=O)cc1,COc1ccc(N=NC2=C(C(=O)O)/C(=N/[N-]c3ccc(OC)cc3)C(=O)[N-]C2=O)cc1	COc1ccc(N=NC2=C(C(=O)[O-])/C(=N/[N-]c3ccc(OC)cc3)C(=O)[N-]C2=O)cc1	mol34404	COc1ccc(N=NC2=C(C(=O)O)/C(=N/Nc3ccc(OC)cc3)C(=O)NC2=O)cc1
9.15999984741211	QSARToolbox	-2	-3	COc1ccc([N-]/N=C2\C(=O)NC(=O)C=C2C(=O)[O-])cc1,COc1ccc(N/N=C2\C(=O)[N-]C(=O)C=C2C(=O)[O-])cc1,COc1ccc([N-]/N=C2\C(=O)[N-]C(=O)C=C2C(=O)O)cc1	COc1ccc([N-]/N=C2\C(=O)[N-]C(=O)C=C2C(=O)[O-])cc1	mol34405	COc1ccc(N/N=C2\C(=O)NC(=O)C=C2C(=O)O)cc1
6.10500001907349	QSARToolbox	0	-1	COc1ccc(Nc2nnn[nH]2)cc1	COc1ccc([N-]c2nnn[nH]2)cc1,COc1ccc(Nc2nnn[n-]2)cc1	mol25940	COc1ccc(Nc2nnn[nH]2)cc1
12.5	QSARToolbox	-2	-3	COc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,COc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1	COc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol34406	COc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
3.15000009536743	QSARToolbox	0	-1	COc1ccc(OC(=O)CC(=O)O)cc1	COc1ccc(OC(=O)[CH-]C(=O)O)cc1,COc1ccc(OC(=O)CC(=O)[O-])cc1	mol34407	COc1ccc(OC(=O)CC(=O)O)cc1
10.7600002288818	QSARToolbox	0	-1	COc1ccc(O[P@@](=O)(NN)N(CCCl)CCCl)cc1	COc1ccc(O[P@@](=O)([N-]N)N(CCCl)CCCl)cc1	mol34408	COc1ccc(OP(=O)(NN)N(CCCl)CCCl)cc1
3.17000007629395	QSARToolbox	1	0	COc1ccc(O[P@](=O)(N[NH2+]S(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1,COc1ccc(O[P@](=[OH+])(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	COc1ccc(O[P@](=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	mol34409	COc1ccc(OP(=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1
3.16000008583069	QSARToolbox	0	-1	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34410	COc1ccc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
4.78999996185303	QSARToolbox	0	-1	COc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c1,COc1ccc(-c2nc3ccccc3[nH]2)c([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1,COc1ccc(-c2nc3ccccc3[n-]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	mol34413	COc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1
9.13000011444092	QSARToolbox	-1	-2	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-],CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)[O-],[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol34448	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O
8.60000038146973	QSARToolbox	-1	-2	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-],CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O	[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)[O-],[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol34449	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O
8.85000038146973	QSARToolbox	0	-1	CC1=C/C(=N\c2ccc(O)cc2)C(C(C)C)=CC1=O,CC1=C/C(=[NH+]\c2ccc([O-])cc2)C(C(C)C)=CC1=O	CC1=C/C(=N\c2ccc(O)cc2)C([C-](C)C)=CC1=O,CC1=C/C(=N\c2ccc([O-])cc2)C(C(C)C)=CC1=O	mol34450	CC1=C/C(=N\c2ccc(O)cc2)C(C(C)C)=CC1=O
2.34999990463257	QSARToolbox	0	-1	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C([O-])[C@@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)[CH-]C(C)C)=C(O)[C@@H]1O,CC(C)=CC[C-]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C-]1O,CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1[O-]	mol34451	CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O
8.59000015258789	QSARToolbox	1	0	CC(C)CC(=[OH+])O[C@H](CNC(C)C)COc1cccc2ccccc12,CC(C)CC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(C)CC(=O)O[C@H](CNC(C)C)COc1cccc2ccccc12	mol34452	CC(C)CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
1.23000001907349	QSARToolbox	1	0	CC(C)C[C@H](N)[P@](O)(=[OH+])CCC(=O)O,CC(C)C[C@H](N)[P@@](=O)(O)CCC(O)=[OH+],CC(C)C[C@H]([NH3+])[P@@](=O)(O)CCC(=O)O	CC(C)C[C@H]([NH3+])[P@@](=O)(O)CCC(=O)[O-],CC(C)C[C@H](N)[P@@](=O)(O)CCC(=O)O,CC(C)C[C@H]([NH3+])[P@@](=O)([O-])CCC(=O)O	mol34453	CC(C)CC(N)P(=O)(O)CCC(=O)O
8.8100004196167	QSARToolbox	-2	-3	CC(C)C[C@@H](N)[P@@](=O)(O)[CH-][CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)CCP(=O)([O-])O,CC(C)C[C-](N)[P@@](=O)(O)C[CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)([O-])CCP(=O)(O)O,CC(C)C[C@@H]([NH3+])[P@@](=O)([O-])CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)(O)[CH-]CP(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)([O-])CCP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])C[CH-]P(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-]CP(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)(O)[CH-]CP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)(O)CCP(=O)([O-])[O-],CC(C)C[C@@H](N)[P@@](=O)(O)C[CH-]P(=O)([O-])O	CC(C)C[C-](N)[P@@](=O)([O-])[CH-]CP(=O)(O)O,CC(C)C[C-](N)[P@@](=O)([O-])CCP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-][CH-]P(=O)(O)O,CC(C)C[C@@H](N)[P@@](=O)(O)[CH-][CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)([O-])C[CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)[CH-][CH-]P(=O)(O)O,CC(C)C[C-](N)[P@@](=O)(O)CCP(=O)([O-])[O-],CC(C)C[C-](N)[P@@](=O)(O)C[CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])C[CH-]P(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)([O-])[CH-]CP(=O)([O-])O,CC(C)C[C-](N)[P@@](=O)(O)[CH-]CP(=O)([O-])O,CC(C)C[C@@H](N)[P@@](=O)(O)C[CH-]P(=O)([O-])[O-],CC(C)C[C@@H](N)[P@@](=O)(O)[CH-]CP(=O)([O-])[O-]	mol34454	CC(C)CC(N)P(=O)(O)CCP(=O)(O)O
5.67999982833862	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=N[C@@H](CC(C)C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=N[C@@H](CC(C)C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+][C@@H](CC(C)C)C(=O)O)c1[O-]	mol34455	Cc1ncc(COP(=O)(O)O)c(C=NC(CC(C)C)C(=O)O)c1O
3.75999999046326	QSARToolbox	0	-1	CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	CC(C)C[C@@H]([N-]C(=O)OC(C)(C)C)C(=O)O,CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	mol34456	CC(C)CC(NC(=O)OC(C)(C)C)C(=O)O
6.53000020980835	QSARToolbox	0	-1	CC(C)CCC1(Br)C(=O)NC(=O)NC1=O	CC(C)CCC1(Br)C(=O)[N-]C(=O)NC1=O	mol34458	CC(C)CCC1(Br)C(=O)NC(=O)NC1=O
10.2600002288818	QSARToolbox	1	0	CC(C)CC[NH+]1CCCCC1	CC(C)CCN1CCCCC1	mol24558	CC(C)CCN1CCCCC1
10.46	AttenGpKa training set	1	0	CC(C)CC[NH+]1CCCCC1	CC(C)CCN1CCCCC1	mol24558	CC(C)CCN1CCCCC1
7.73000001907349	QSARToolbox	1	0	CC(C)CC[NH+]1CCc2ccccc2C1	CC(C)CCN1CCc2ccccc2C1	mol24625	CC(C)CCN1CCc2ccccc2C1
5.57999992370606	QSARToolbox	1	0	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(\CCO)SSCCC(C)C)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(\CC[OH2+])SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N,C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N	mol34459	C/C(=C(\CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N
1.39999997615814	QSARToolbox	2	1	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)C[NH+](C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	CC(C)C[NH+](C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(C[C@@H](OP(O)(O)=[OH+])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)C[NH+](C[C@@H](OP(=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=[OH+])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([NH3+])cc1	mol34460	CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
7.71000003814697	QSARToolbox	1	0	CC(C)C[NH+]1CCc2ccccc2C1	CC(C)CN1CCc2ccccc2C1	mol24609	CC(C)CN1CCc2ccccc2C1
4.25	QSARToolbox	1	0	CC(C)CNC(=O)c1c(O)ccc[n+]1C	[CH2-][n+]1cccc(O)c1C(=O)NCC(C)C,CC(C)CNC(=O)c1c([O-])ccc[n+]1C,CC(C)C[N-]C(=O)c1c(O)ccc[n+]1C	mol34461	CC(C)CNC(=O)c1c([O-])ccc[n+]1C
2.40000009536743	QSARToolbox	1	0	CC(C)CNC(=[OH+])c1ncccc1O,CC(C)CNC(=O)c1[nH+]cccc1O	CC(C)CNC(=O)c1[nH+]cccc1[O-],CC(C)CNC(=O)c1ncccc1O	mol34462	CC(C)CNC(=O)c1ncccc1O
6.55000019073486	QSARToolbox	3	2	CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C	CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=[OH+])Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=[OH+])CN(CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=[OH+])Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)C[NH2+]CC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=[OH+])CNCC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)C[NH+](CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=[OH+])C[NH2+]CC(C)C)CC(C)C,CC(C)CNCC(=[OH+])Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)C[NH2+]CC(C)C)CC(C)C	mol34463	CC(C)CNCC(=O)Nc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1NC(=O)CNCC(C)C)CC(C)C
4.65000009536743	QSARToolbox	0	-1	CC(C)N(CCSP(=O)(O)O)C(C)C	""	mol34466	CC(C)N(CCSP(=O)(O)O)C(C)C
12.0600004196167	QSARToolbox	-1	-2	CC(C)N1C(=O)[N-]C(=O)C[C@H]1C(=O)O,CC(C)N1C(=O)NC(=O)C[C@H]1C(=O)[O-]	CC(C)N1C(=O)[N-]C(=O)C[C@H]1C(=O)[O-]	mol34467	CC(C)N1C(=O)NC(=O)CC1C(=O)O
9.97000026702881	QSARToolbox	-1	-2	CC(C)N1C(=O)[N-]C(=O)[C@H]1CC(=O)O,CC(C)N1C(=O)NC(=O)[C@H]1CC(=O)[O-]	CC(C)N1C(=O)[N-]C(=O)[C@H]1CC(=O)[O-]	mol34468	CC(C)N1C(=O)NC(=O)C1CC(=O)O
8.94999980926514	QSARToolbox	1	0	CC(C)[NH+]1CCc2ccccc2C1	CC(C)N1CCc2ccccc2C1	mol24587	CC(C)N1CCc2ccccc2C1
9.1	AttenGpKa training set	1	0	CC(C)[NH+]1CCc2ccccc2C1	CC(C)N1CCc2ccccc2C1	mol24587	CC(C)N1CCc2ccccc2C1
11.5	QSARToolbox	0	-1	CC(C)NC(=N)NC(=N)Nc1ccccc1	CC(C)NC(=[N-])NC(=N)Nc1ccccc1,CC(C)NC(=N)NC(=[N-])Nc1ccccc1	mol5785	CC(C)NC(=N)NC(=N)Nc1ccccc1
4.19999980926514	QSARToolbox	0	-1	CC(C)NC(=O)/C(=C(\C(=O)O)C(C)C)C(C)C	CC(C)[N-]C(=O)/C(=C(\C(=O)O)C(C)C)C(C)C,CC(C)NC(=O)/C(=C(\C(=O)[O-])C(C)C)C(C)C	mol34469	CC(C)NC(=O)/C(=C(\C(=O)O)C(C)C)C(C)C
3.58999991416931	QSARToolbox	1	0	CC(C)NC(=O)CN(CCN(CCN(CC(=O)NC(C)C)CC(O)=[OH+])CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(O)=[OH+])CC(=O)O,CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=[OH+])NC(C)C)CC(=O)O)CC(=O)O	CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O,CC(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)[O-])CC(=O)O,CC(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)O)CC(=O)[O-],CC(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)C)CC(=O)[O-])CC(=O)[O-]	mol34470	CC(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)C)CC(=O)O)CC(=O)O
10.210000038147	QSARToolbox	0	-1	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)[N-]2,Cc1ccc2c(c1)S(=O)(=O)N=C([N-]C(C)C)N2	mol34471	Cc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2
8.5600004196167	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2N1	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2[N-]1,CC(C)[N-]C1=NS(=O)(=O)c2cc(C#N)ccc2N1	mol34472	CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2N1
8.96000003814697	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1,CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2[N-]1	mol34473	CC(C)NC1=NS(=O)(=O)c2cc(C(F)(F)F)ccc2N1
9.97999954223633	QSARToolbox	0	-1	CC(C)NC1=NS(=O)(=O)c2ccccc2N1	CC(C)[N-]C1=NS(=O)(=O)c2ccccc2N1,CC(C)NC1=NS(=O)(=O)c2ccccc2[N-]1	mol34474	CC(C)NC1=NS(=O)(=O)c2ccccc2N1
8.35000038146973	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](Br)CBr	CC(C)NC[C@H](Br)CBr	mol34475	CC(C)NCC(Br)CBr
8.72000026702881	QSARToolbox	1	0	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C1CC1,CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	mol34476	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1
8.30000019073486	QSARToolbox	1	0	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C1CC1,CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1	mol34476	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1
8.44999980926514	QSARToolbox	1	0	CC(=[OH+])O[C@@H](CNC(C)C)COc1cccc2ccccc12,CC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(=O)O[C@@H](CNC(C)C)COc1cccc2ccccc12	mol34477	CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
9.27999973297119	QSARToolbox	1	0	CC(=[OH+])O[C@@H](CNC(C)C)COc1cccc2ccccc12,CC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CC(=O)O[C@@H](CNC(C)C)COc1cccc2ccccc12	mol34477	CC(=O)OC(CNC(C)C)COc1cccc2ccccc12
8.69999980926514	QSARToolbox	1	0	C=CCc1ccccc1OC[C@H](CNC(C)C)OC(=[OH+])C1CC1,C=CCc1ccccc1OC[C@H](C[NH2+]C(C)C)OC(=O)C1CC1	C=CCc1ccccc1OC[C@H](CNC(C)C)OC(=O)C1CC1	mol34478	C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1
8.5	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])C1CC1,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)C1CC1	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1	mol34479	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1
9.32999992370606	QSARToolbox	2	1	CC(C)NC[C@H]([OH2+])COc1cc(OC[C@H](O)C[NH2+]C(C)C)cc2ccccc12,CC(C)[NH2+]C[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@@H](O)COc1cc(OC[C@@H]([OH2+])C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@@H]([OH2+])COc1cc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc2c1,CC(C)NC[C@@H]([OH2+])COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H]([OH2+])C[NH2+]C(C)C)cc2ccccc12	CC(C)NC[C@@H](O)COc1cc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H](O)C[NH2+]C(C)C)cc2ccccc12,CC(C)NC[C@@H](O)COc1cc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc2c1,CC(C)NC[C@H](O)COc1cc(OC[C@H]([OH2+])CNC(C)C)cc2ccccc12	mol34480	CC(C)NCC(O)COc1cc(OCC(O)CNC(C)C)c2ccccc2c1
9.5	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccc(NC=[OH+])cc1,CC(C)[NH2+]C[C@@H](O)COc1ccc(NC=O)cc1,CC(C)NC[C@@H]([OH2+])COc1ccc(NC=O)cc1	CC(C)NC[C@@H](O)COc1ccc(NC=O)cc1	mol34481	CC(C)NCC(O)COc1ccc(NC=O)cc1
9.35000038146973	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccc(OC[C@@H]([OH2+])CNC(C)C)c2ccccc12,CC(C)NC[C@@H](O)COc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c2ccccc12	CC(C)NC[C@@H](O)COc1ccc(OC[C@@H](O)CNC(C)C)c2ccccc12	mol34482	CC(C)NCC(O)COc1ccc(OCC(O)CNC(C)C)c2ccccc12
9.26000022888184	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1,CC(C)NC[C@H](O)COc1ccc(OC[C@@H]([OH2+])CNC(C)C)cc1	CC(C)NC[C@H](O)COc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol34483	CC(C)NCC(O)COc1ccc(OCC(O)CNC(C)C)cc1
9.38000011444092	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1ccc2cc(OC[C@H]([OH2+])CNC(C)C)ccc2c1,CC(C)NC[C@H](O)COc1ccc2cc(OC[C@H](O)C[NH2+]C(C)C)ccc2c1	CC(C)NC[C@@H](O)COc1ccc2cc(OC[C@@H](O)CNC(C)C)ccc2c1	mol34484	CC(C)NCC(O)COc1ccc2cc(OCC(O)CNC(C)C)ccc2c1
9.22999954223633	QSARToolbox	2	1	CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H]([OH2+])C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1c(OC[C@@H]([OH2+])C[NH2+]C(C)C)ccc2ccccc12,CC(C)NC[C@H]([OH2+])COc1c(OC[C@@H](O)C[NH2+]C(C)C)ccc2ccccc12,CC(C)NC[C@H]([OH2+])COc1ccc2ccccc2c1OC[C@@H]([OH2+])CNC(C)C,CC(C)NC[C@H]([OH2+])COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C,CC(C)[NH2+]C[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C	CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H]([OH2+])CNC(C)C,CC(C)NC[C@H](O)COc1ccc2ccccc2c1OC[C@@H](O)C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1c(OC[C@@H]([OH2+])CNC(C)C)ccc2ccccc12,CC(C)NC[C@H](O)COc1c(OC[C@@H](O)C[NH2+]C(C)C)ccc2ccccc12	mol34485	CC(C)NCC(O)COc1ccc2ccccc2c1OCC(O)CNC(C)C
9.32999992370606	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1cccc(OC[C@@H]([OH2+])CNC(C)C)c1,CC(C)NC[C@H](O)COc1cccc(OC[C@H](O)C[NH2+]C(C)C)c1	CC(C)NC[C@@H](O)COc1cccc(OC[C@@H](O)CNC(C)C)c1	mol34486	CC(C)NCC(O)COc1cccc(OCC(O)CNC(C)C)c1
9.30000019073486	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H](O)C[NH2+]C(C)C)cccc12,CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H]([OH2+])CNC(C)C)cccc12	CC(C)NC[C@@H](O)COc1cccc2c(OC[C@@H](O)CNC(C)C)cccc12	mol34487	CC(C)NCC(O)COc1cccc2c(OCC(O)CNC(C)C)cccc12
9.26000022888184	QSARToolbox	1	0	CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H]([OH2+])CNC(C)C)c12,CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)C[NH2+]C(C)C)c12	CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)CNC(C)C)c12	mol34488	CC(C)NCC(O)COc1cccc2cccc(OCC(O)CNC(C)C)c12
9.36999988555908	QSARToolbox	1	0	CC(C)NC[C@@H](O)COc1ccccc1-c1ccccc1OC[C@@H](O)C[NH2+]C(C)C,CC(C)NC[C@H](O)COc1ccccc1-c1ccccc1OC[C@H]([OH2+])CNC(C)C	CC(C)NC[C@@H](O)COc1ccccc1-c1ccccc1OC[C@@H](O)CNC(C)C	mol34489	CC(C)NCC(O)COc1ccccc1-c1ccccc1OCC(O)CNC(C)C
9.89999961853027	QSARToolbox	1	0	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)[nH+]c3c2n1,CC(C)NCc1ccc2ccc3ccc(C[NH2+]C(C)C)nc3c2n1	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)nc3c2n1	mol34490	CC(C)NCc1ccc2ccc3ccc(CNC(C)C)nc3c2n1
4.15999984741211	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
3.92000007629395	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
3.70000004768372	QSARToolbox	0	-1	CC(C)Nc1ccc(S(=O)(=O)O)cc1,CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1	CC(C)Nc1ccc(S(=O)(=O)[O-])cc1	mol34491	CC(C)Nc1ccc(S(=O)(=O)O)cc1
4.23999977111816	QSARToolbox	0	-1	CC(C)Nc1cccc(S(=O)(=O)O)c1,CC(C)[NH2+]c1cccc(S(=O)(=O)[O-])c1	CC(C)Nc1cccc(S(=O)(=O)[O-])c1	mol34492	CC(C)Nc1cccc(S(=O)(=O)O)c1
6.6399998664856	QSARToolbox	2	1	COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)[nH+]c12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c(C)c(C)nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c(C)c(C)[nH+]c12	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)[nH+]c12,COc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c(C)c(C)nc12,COc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c(C)c(C)nc12	mol34493	COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c(C)c(C)nc12
5.69999980926514	QSARToolbox	1	0	COc1ccc(-c2cnc(-c3cc(C)[nH+]c(C)c3)o2)cc1,COc1ccc(-c2c[nH+]c(-c3cc(C)nc(C)c3)o2)cc1	COc1ccc(-c2cnc(-c3cc(C)nc(C)c3)o2)cc1	mol34494	COc1ccc(-c2cnc(-c3cc(C)nc(C)c3)o2)cc1
5.69999980926514	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccnc(N)c3)o2)cc1,COc1ccc(-c2cnc(-c3cc[nH+]c(N)c3)o2)cc1,COc1ccc(-c2cnc(-c3ccnc([NH3+])c3)o2)cc1	COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1	mol34495	COc1ccc(-c2cnc(-c3ccnc(N)c3)o2)cc1
4.30000019073486	QSARToolbox	1	0	COc1ccc(-c2c[nH+]c(-c3ccncc3)o2)cc1,COc1ccc(-c2cnc(-c3cc[nH+]cc3)o2)cc1	COc1ccc(-c2cnc(-c3ccncc3)o2)cc1	mol34496	COc1ccc(-c2cnc(-c3ccncc3)o2)cc1
8.15999984741211	QSARToolbox	-1	-2	COc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1,COc1ccc(-c2[nH+]oc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc([O-])c2[NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(-c2noc([O-])c2N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1	COc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol34497	COc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1
1.75999999046326	QSARToolbox	1	0	COc1ccc(C#Cc2cccc[nH+]2)cc1	COc1ccc(C#Cc2ccccn2)cc1	mol34498	COc1ccc(C#Cc2ccccn2)cc1
4.19999980926514	QSARToolbox	0	-1	COc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1	COc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol30325	COc1ccc(C(=O)C2C(=O)N(c3ccccc3)N=C2C)cc1
4.2	AttenGpKa training set	0	-1	COc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1	COc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol30325	COc1ccc(C(=O)C2C(=O)N(c3ccccc3)N=C2C)cc1
0.550000011920929	QSARToolbox	2	1	COc1ccc(C(=[OH+])N(C)CC[NH2+]c2ccccc2)cc1	COc1ccc(C(=O)N(C)CC[NH2+]c2ccccc2)cc1,COc1ccc(C(=[OH+])N(C)CCNc2ccccc2)cc1	mol34500	COc1ccc(C(=O)N(C)CCNc2ccccc2)cc1
4.80000019073486	QSARToolbox	-1	-2	COc1ccc(C(=O)OP(=O)([O-])O)cc1	COc1ccc(C(=O)OP(=O)([O-])[O-])cc1	mol34501	COc1ccc(C(=O)OP(=O)(O)O)cc1
3.50999999046326	QSARToolbox	0	-1	COc1ccc(C(=O)/C=C/C(=O)O)cc1	COc1ccc(C(=O)/C=C/C(=O)[O-])cc1	mol34502	COc1ccc(C(=O)/C=C/C(=O)O)cc1
6.84999990463257	QSARToolbox	0	-1	COc1ccc([C@@H](/N=N\O)C(F)(F)F)cc1	COc1ccc([C@@H](/N=N\[O-])C(F)(F)F)cc1	mol34504	COc1ccc(C(/N=N\O)C(F)(F)F)cc1
9.89999961853027	QSARToolbox	1	0	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)[NH+](C)Cc2ccccc2)cc1	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)N(C)Cc2ccccc2)cc1	mol34505	COc1ccc(C(c2ccc(OC)cc2)(c2ccc(OC)cc2)N(C)Cc2ccccc2)cc1
12.1199998855591	QSARToolbox	0	-1	COc1ccc([C@@H](O)C(Br)(Br)Br)cc1	COc1ccc([C@@H]([O-])C(Br)(Br)Br)cc1	mol34510	COc1ccc(C(O)C(Br)(Br)Br)cc1
4.28000020980835	QSARToolbox	0	-1	COc1ccc([C@@H](O)[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1	COc1ccc([C@@H]([O-])[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1,COc1ccc([C@@H](O)[C-](C(=O)O)c2ccc(-c3ccccc3)cc2)cc1,COc1ccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1	mol34511	COc1ccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
4.09999990463257	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c1ncn1ccnc21,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c2ncn2ccnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol34514	OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
8.35999965667725	QSARToolbox	1	0	O=[N+]([O-])c1ccc(C=N[NH+]=C(Br)N2CCOCC2)cc1,O=[N+]([O-])c1ccc(C=[NH+]N=C(Br)N2CCOCC2)cc1	O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1	mol34515	O=[N+]([O-])c1ccc(C=NN=C(Br)N2CCOCC2)cc1
8.39999961853027	QSARToolbox	1	0	[NH2+]=C(Nc1ccc(Br)cc1)c1ccccc1	N=C(Nc1ccc(Br)cc1)c1ccccc1	mol28132	N=C(Nc1ccc(Br)cc1)c1ccccc1
8.7	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccc(Br)cc1)c1ccccc1	N=C(Nc1ccc(Br)cc1)c1ccccc1	mol28132	N=C(Nc1ccc(Br)cc1)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	N#CNC(=O)Nc1ccc(Br)cc1	N#C[N-]C(=O)Nc1ccc(Br)cc1,N#CNC(=O)[N-]c1ccc(Br)cc1	mol34516	N#CNC(=O)Nc1ccc(Br)cc1
5.19999980926514	QSARToolbox	0	-1	S=C(Nc1ccc(Br)cc1)Sc1ccccc1	S=C([N-]c1ccc(Br)cc1)Sc1ccccc1	mol34517	S=C(Nc1ccc(Br)cc1)Sc1ccccc1
4.26999998092651	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc(Br)cc1	O=[N+]([O-])[N-]c1ccc(Br)cc1	mol23927	O=[N+]([O-])Nc1ccc(Br)cc1
5.54400014877319	QSARToolbox	0	-1	Brc1ccc(Nc2nnn[nH]2)cc1	Brc1ccc(Nc2nnn[n-]2)cc1,Brc1ccc([N-]c2nnn[nH]2)cc1	mol34518	Brc1ccc(Nc2nnn[nH]2)cc1
8.56999969482422	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccc(Br)cc1	mol34520	O=C(CS(=O)(=O)c1ccccc1)c1ccc(Br)cc1
11.5299997329712	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1	mol34521	O=C1N/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1
1.79999995231628	QSARToolbox	2	1	[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc2N1	mol34522	O=C1CN/N=C(/c2ccccc2)c2cc(Br)ccc2N1
12.5200004577637	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1	mol34523	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Br)c1)c1ccccc1
10.8100004196167	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1	mol34524	O=C1N/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1
6.34999990463257	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1Br	N#CC(C#N)=N[N-]c1ccccc1Br	mol13220	N#CC(C#N)=NNc1ccccc1Br
10.9300003051758	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1	mol34526	O=C1N/C(=C\c2ccccc2Br)C(=O)N1c1ccccc1
5.23000001907349	QSARToolbox	0	-1	C(CCc1nnn[nH]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[nH]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
6.1	AttenGpKa training set	-1	-2	C(CCc1nnn[n-]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[n-]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
5.23	AttenGpKa training set	0	-1	C(CCc1nnn[nH]1)CCc1nnn[nH]1	C(CCc1nnn[n-]1)CCc1nnn[nH]1	mol25974	C(CCc1nnn[nH]1)CCc1nnn[nH]1
5.17000007629395	QSARToolbox	0	-1	C(CCc1nnn[nH]1)Cc1nnn[nH]1	C(CCc1nnn[nH]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
6.09	AttenGpKa training set	-1	-2	C(CCc1nnn[nH]1)Cc1nnn[n-]1	C(CCc1nnn[n-]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
5.17	AttenGpKa training set	0	-1	C(CCc1nnn[nH]1)Cc1nnn[nH]1	C(CCc1nnn[nH]1)Cc1nnn[n-]1	mol25950	C(CCc1nnn[nH]1)Cc1nnn[nH]1
7.15000009536743	QSARToolbox	1	0	c1ccc(CCC[NH+]2CCc3ccccc3C2)cc1	c1ccc(CCCN2CCc3ccccc3C2)cc1	mol34527	c1ccc(CCCN2CCc3ccccc3C2)cc1
6.67999982833862	QSARToolbox	2	1	c1[nH]cc(CCC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1[nH]cc(CCCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)[nH+]1,c1nc(CCC[NH2+]c2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	c1[nH]cc(CCCNc2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CCC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)c[nH]1,c1nc(CCCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	mol34528	c1nc(CCCNc2nc3cc4c(cc3[nH]2)OCO4)c[nH]1
7.65000009536743	QSARToolbox	1	0	c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol34529	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.69999980926514	QSARToolbox	2	1	c1ccc2[nH+]c([NH2+]CCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]c[nH+]3)[nH]c2c1	c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,c1ccc2[nH+]c(NCCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	mol34529	c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.32999992370606	QSARToolbox	1	0	c1ccc2sc(NCCCc3c[nH]c[nH+]3)nc2c1,c1ccc2sc(NCCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc([NH2+]CCCc3c[nH]cn3)nc2c1	c1ccc2sc(NCCCc3c[nH]cn3)nc2c1	mol34530	c1ccc2sc(NCCCc3c[nH]cn3)nc2c1
5.48000001907349	QSARToolbox	-1	-2	C(COCCOCCc1nnn[nH]1)OCCOCCc1nnn[n-]1	C(COCCOCCc1nnn[n-]1)OCCOCCc1nnn[n-]1	mol34531	C(COCCOCCc1nnn[nH]1)OCCOCCc1nnn[nH]1
4.6399998664856	QSARToolbox	0	-1	C(COCCc1nnn[nH]1)OCCOCCc1nnn[nH]1	C(COCCc1nnn[n-]1)OCCOCCc1nnn[nH]1	mol34532	C(COCCc1nnn[nH]1)OCCOCCc1nnn[nH]1
1.77999997138977	QSARToolbox	4	3	c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(CNCCSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1,c1ccc(C[NH2+]CCSCC[NH2+]Cc2cccc[nH+]2)nc1	mol34533	c1ccc(CNCCSCCNCc2ccccn2)nc1
3.89000010490417	QSARToolbox	4	3	c1[nH]cc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1	c1[nH]cc(CNCCSSCC[NH2+]Cc2c[nH]c[nH+]2)[nH+]1,c1nc(C[NH2+]CCSSCC[NH2+]Cc2c[nH]c[nH+]2)c[nH]1	mol34534	c1nc(CNCCSSCCNCc2c[nH]cn2)c[nH]1
1.87000000476837	QSARToolbox	4	3	c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	c1ccc(C[NH2+]CCSSCC[NH2+]Cc2cccc[nH+]2)nc1,c1ccc(CNCCSSCC[NH2+]Cc2cccc[nH+]2)[nH+]c1	mol34535	c1ccc(CNCCSSCCNCc2ccccn2)nc1
7.21000003814697	QSARToolbox	1	0	c1ccc2sc(SCCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc(SCCCc3c[nH]c[nH+]3)nc2c1	c1ccc2sc(SCCCc3c[nH]cn3)nc2c1	mol34536	c1ccc2sc(SCCCc3c[nH]cn3)nc2c1
7.55000019073486	QSARToolbox	1	0	c1ccc(-c2c[nH]c(CCCc3c[nH]c[nH+]3)n2)cc1,c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)[nH+]2)cc1	c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)n2)cc1	mol34537	c1ccc(-c2c[nH]c(CCCc3c[nH]cn3)n2)cc1
6.19000005722046	QSARToolbox	2	1	c1[nH]cc(CCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)[nH+]1,c1[nH]cc(CC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CC[NH2+]c2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	c1[nH]cc(CCNc2nc3cc4c(cc3[nH]2)OCO4)[nH+]1,c1nc(CC[NH2+]c2nc3cc4c(cc3[nH]2)OCO4)c[nH]1,c1nc(CCNc2[nH]c3cc4c(cc3[nH+]2)OCO4)c[nH]1	mol34538	c1nc(CCNc2nc3cc4c(cc3[nH]2)OCO4)c[nH]1
6.19999980926514	QSARToolbox	2	1	c1ccc2[nH+]c(NCCc3c[nH]c[nH+]3)[nH]c2c1,c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH+]c([NH2+]CCc3c[nH]cn3)[nH]c2c1	c1ccc2[nH+]c(NCCc3c[nH]cn3)[nH]c2c1,c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1	mol34539	c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
7.05000019073486	QSARToolbox	1	0	c1ccc2sc(NCCc3c[nH]c[nH+]3)nc2c1,c1ccc2sc(NCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc([NH2+]CCc3c[nH]cn3)nc2c1	c1ccc2sc(NCCc3c[nH]cn3)nc2c1	mol34540	c1ccc2sc(NCCc3c[nH]cn3)nc2c1
6.88000011444092	QSARToolbox	1	0	c1ccc2sc(SCCc3c[nH]cn3)[nH+]c2c1,c1ccc2sc(SCCc3c[nH]c[nH+]3)nc2c1	c1ccc2sc(SCCc3c[nH]cn3)nc2c1	mol34541	c1ccc2sc(SCCc3c[nH]cn3)nc2c1
6.8600001335144	QSARToolbox	1	0	c1ccc(CC[NH+]2CCc3ccccc3C2)cc1	c1ccc(CCN2CCc3ccccc3C2)cc1	mol34542	c1ccc(CCN2CCc3ccccc3C2)cc1
3.15000009536743	QSARToolbox	0	-1	c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(CCCc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[n-]4)n3)n2)cc1	mol34543	c1ccc(-c2nnn(CCCc3nnn(Cc4nnn[nH]4)n3)n2)cc1
4.94999980926514	QSARToolbox	-1	-2	C(Cc1nnn[n-]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[n-]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
5.94	AttenGpKa training set	0	-1	C(Cc1nnn[nH]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[nH]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
4.95	AttenGpKa training set	-1	-2	C(Cc1nnn[n-]1)Cc1nnn[nH]1	C(Cc1nnn[n-]1)Cc1nnn[n-]1	mol25926	C(Cc1nnn[nH]1)Cc1nnn[nH]1
3.5	QSARToolbox	0	-1	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[nH]1	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[n-]1	mol34544	C(CN(CCc1nnn[nH]1)CCc1nnn[nH]1)c1nnn[nH]1
4.42000007629395	QSARToolbox	0	-1	C(Cc1nnn[nH]1)c1nnn[nH]1	C(Cc1nnn[nH]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
5.74	AttenGpKa training set	-1	-2	C(Cc1nnn[nH]1)c1nnn[n-]1	C(Cc1nnn[n-]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
4.42	AttenGpKa training set	0	-1	C(Cc1nnn[nH]1)c1nnn[nH]1	C(Cc1nnn[nH]1)c1nnn[n-]1	mol25893	C(Cc1nnn[nH]1)c1nnn[nH]1
3.05999994277954	QSARToolbox	0	-1	c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(CCCc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34545	c1ccc(-c2nnn(CCCc3nnnn3Cc3nnn[nH]3)n2)cc1
3.00999999046326	QSARToolbox	0	-1	c1ccc(-c2nnn(CCc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(CCc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn(CCc3nnn(Cc4nnn[n-]4)n3)n2)cc1	mol34546	c1ccc(-c2nnn(CCc3nnn(Cc4nnn[nH]4)n3)n2)cc1
3.00999999046326	QSARToolbox	0	-1	c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(CCc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34547	c1ccc(-c2nnn(CCc3nnnn3Cc3nnn[nH]3)n2)cc1
3.44000005722046	QSARToolbox	-1	-2	C(c1nnn[n-]1)N(Cc1nnn[nH]1)Cc1nnn[nH]1	C(c1nnn[n-]1)N(Cc1nnn[n-]1)Cc1nnn[nH]1	mol34548	C(c1nnn[nH]1)N(Cc1nnn[nH]1)Cc1nnn[nH]1
1.79999995231628	QSARToolbox	1	0	c1ccc(NCc2c3ccccc3c(C[NH2+]c3ccccc3)c3ccccc23)cc1	c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1	mol34549	c1ccc(NCc2c3ccccc3c(CNc3ccccc3)c3ccccc23)cc1
5.25	QSARToolbox	1	0	c1ccc(CSSc2[nH]cc[nH+]2)cc1	c1ccc(CSSc2ncc[nH]2)cc1	mol34550	c1ccc(CSSc2ncc[nH]2)cc1
2.9300000667572	QSARToolbox	0	-1	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[nH]4)n3)n2)cc1	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[n-]4)n3)n2)cc1,c1ccc(-c2nnn(Cc3nnn([CH-]c4nnn[nH]4)n3)n2)cc1,c1ccc(-c2nnn([CH-]c3nnn(Cc4nnn[nH]4)n3)n2)cc1	mol34551	c1ccc(-c2nnn(Cc3nnn(Cc4nnn[nH]4)n3)n2)cc1
3.42000007629395	QSARToolbox	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
5.3	AttenGpKa training set	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
3.42	AttenGpKa training set	-1	-2	C(c1nnn[n-]1)c1nnn[nH]1,[CH-](c1nnn[nH]1)c1nnn[nH]1	[CH-](c1nnn[n-]1)c1nnn[nH]1,C(c1nnn[n-]1)c1nnn[n-]1	mol25882	C(c1nnn[nH]1)c1nnn[nH]1
3.02999997138977	QSARToolbox	0	-1	c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[nH]3)n2)cc1	c1ccc(-c2nnn(Cc3nnnn3[CH-]c3nnn[nH]3)n2)cc1,c1ccc(-c2nnn([CH-]c3nnnn3Cc3nnn[nH]3)n2)cc1,c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[n-]3)n2)cc1	mol34552	c1ccc(-c2nnn(Cc3nnnn3Cc3nnn[nH]3)n2)cc1
3.20000004768372	QSARToolbox	1	0	C1=CC=C2CC(=C1)C=CC=[NH+]2	C1=CC=C2CC(=C1)C=CC=N2	mol34553	C1=CC=C2CC(=C1)C=CC=N2
0.699999988079071	QSARToolbox	4	3	c1ccc(C[NH+]2C[C@H]3C[NH+](Cc4cccc[nH+]4)C[C@@H](C2)C3)[nH+]c1	c1ccc(C[NH+]2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)nc1,c1ccc(CN2C[C@H]3C[C@@H](C2)C[NH+](Cc2cccc[nH+]2)C3)[nH+]c1	mol34554	c1ccc(CN2CC3CC(C2)CN(Cc2ccccn2)C3)nc1
2.76999998092651	QSARToolbox	1	0	C(#CC1CCCC1)c1cccc[nH+]1	C(#CC1CCCC1)c1ccccn1	mol34555	C(#CC1CCCC1)c1ccccn1
3.99000000953674	QSARToolbox	1	0	C(#CC1CCCC1)c1ccc[nH+]c1	C(#CC1CCCC1)c1cccnc1	mol34556	C(#CC1CCCC1)c1cccnc1
4.98000001907349	QSARToolbox	1	0	C(#CC1CCCC1)c1cc[nH+]cc1	C(#CC1CCCC1)c1ccncc1	mol34557	C(#CC1CCCC1)c1ccncc1
8.46000003814697	QSARToolbox	1	0	c1nc(CCCc2[nH]cc(C3CCCCC3)[nH+]2)c[nH]1,c1[nH]cc(CCCc2nc(C3CCCCC3)c[nH]2)[nH+]1	c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1	mol34558	c1nc(CCCc2nc(C3CCCCC3)c[nH]2)c[nH]1
6.30000019073486	QSARToolbox	1	0	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
3.49000000953674	QSARToolbox	2	1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1[NH+]1CCCCC1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
4.6399998664856	QSARToolbox	2	1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1[NH+]1CCCCC1	c1c(N2CCCCC2)cc([NH+]2CCCCC2)cc1N1CCCCC1	mol34561	c1c(N2CCCCC2)cc(N2CCCCC2)cc1N1CCCCC1
11.3199996948242	QSARToolbox	2	1	C1CNCCC[NH2+][C@@H]2CCCC[C@H]2[NH2+]CCCNCCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCC[NH2+][C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]C1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCC[NH2+][C@@H]2CCCC[C@H]2NC1	C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCN[C@@H]2CCCC[C@H]2NC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCN[C@@H]2CCCC[C@H]2NC1	mol34564	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCN[C@@H]2CCCC[C@H]2NC1
8.15999984741211	QSARToolbox	1	0	c1ccc(CN2CCCN(Cc3cccc[nH+]3)CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCC[NH+](Cc3ccccn3)CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)C[NH+](Cc3ccccn3)CCC2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3cccc[nH+]3)CCC2)nc1,c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc([nH+]3)CN(Cc3ccccn3)CCC2)nc1	c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3ccccn3)CCC2)nc1	mol34565	c1ccc(CN2CCCN(Cc3ccccn3)Cc3cccc(n3)CN(Cc3ccccn3)CCC2)nc1
3.90000009536743	QSARToolbox	4	3	c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH+]c(C[NH+]3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH+]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1	c1ccc2[nH]c(C[NH+]3CC[NH2+]CC[NH+](Cc4nc5ccccc5[nH]4)CC3)nc2c1,c1ccc2[nH+]c(CN3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH]c(CN3CC[NH2+]CC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH]c(C[NH+]3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1,c1ccc2[nH+]c(CN3CC[NH2+]CCN(Cc4[nH]c5ccccc5[nH+]4)CC3)[nH]c2c1,c1ccc2[nH]c(C[NH+]3CCNCC[NH+](Cc4[nH]c5ccccc5[nH+]4)CC3)nc2c1	mol34566	c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1
6.19999980926514	QSARToolbox	1	0	c1ccc2c(C[NH+]3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	mol34567	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1
5.59999990463257	QSARToolbox	1	0	c1ccc2c(C[NH+]3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1	mol34567	c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1
3.40000009536743	QSARToolbox	1	0	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
1.07000005245209	QSARToolbox	2	1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1[NH+]1CCOCC1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
2.45000004768372	QSARToolbox	2	1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1[NH+]1CCOCC1	c1c(N2CCOCC2)cc([NH+]2CCOCC2)cc1N1CCOCC1	mol34568	c1c(N2CCOCC2)cc(N2CCOCC2)cc1N1CCOCC1
3.01999998092651	QSARToolbox	4	3	C1C[NH+]2CC[NH+](CCC[NH+]3CC[NH+](C1)CC3)CC2	C1CN2CC[NH+](CCC[NH+]3CC[NH+](C1)CC3)CC2	mol34569	C1CN2CCN(CCCN3CCN(C1)CC3)CC2
4.8600001335144	QSARToolbox	3	2	C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2	C1CN2CCSCC[NH+](CCOCCN3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCCN(CCOCC[NH+]3CCSCC[NH+](CCO1)CCSCC3)CCSCC2,C1CN2CCSCC[NH+](CCOCC[NH+]3CCSCCN(CCO1)CCSCC3)CCSCC2	mol34570	C1CN2CCSCCN(CCOCCN3CCSCCN(CCO1)CCSCC3)CCSCC2
10.6499996185303	QSARToolbox	1	0	c1ccc(CN2CCC[NH2+]CCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCC[NH+](Cc3ccccn3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCCN(Cc3cccc[nH+]3)Cc3cccc(n3)C2)nc1,c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc([nH+]3)C2)nc1	c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1	mol34571	c1ccc(CN2CCCNCCCN(Cc3ccccn3)Cc3cccc(n3)C2)nc1
5.30000019073486	QSARToolbox	3	2	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCCNC1	mol34572	C1CNCCCNCCCNCCCNC1
7.05999994277954	QSARToolbox	3	2	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCCNC1	mol34572	C1CNCCCNCCCNCCCNC1
7.15000009536743	QSARToolbox	5	4	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNCCC[NH2+]C1,C1CNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCC[NH2+]CCCNCCC[NH2+]CCC[NH2+]C1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
10.4499998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNC1,C1CNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNC1	C1CNCCCNCCCNCCC[NH2+]CCCNCCCNC1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
10.3500003814697	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNC1,C1CNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNC1,C1CNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNC1	C1CNCCCNCCCNCCC[NH2+]CCCNCCCNC1	mol34573	C1CNCCCNCCCNCCCNCCCNCCCNC1
3.34999990463257	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1	C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CCC[NH2+]C1	mol34575	C1CNCCCNCCNCCCNC1
5.07999992370606	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1	C1CNCC[NH2+]CCC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CCC[NH2+]C1	mol34575	C1CNCCCNCCNCCCNC1
4.01000022888184	QSARToolbox	4	3	C1C[NH2+]CCC[NH2+]CC[NH2+]CC[NH2+]C1	C1CNCC[NH2+]CC[NH2+]CCC[NH2+]C1,C1CNCCC[NH2+]CC[NH2+]CC[NH2+]C1,C1C[NH2+]CCC[NH2+]CCNCC[NH2+]C1	mol34576	C1CNCCCNCCNCCNC1
10.0900001525879	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNC2	c1cc2cc(c1)CNCCCNCCCNC2	mol34578	c1cc2cc(c1)CNCCCNCCCNC2
10.7799997329712	QSARToolbox	2	1	c1cc2cc(c1)CNCCCNCCC[NH2+]CC[NH2+]CCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCC[NH2+]CCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCCNCCC[NH2+]C2,c1cc2cc(c1)CNCCC[NH2+]CCCNCC[NH2+]CCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNCCNCCC[NH2+]CCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCC[NH2+]CCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCC[NH2+]CCCNCCNCCCNCCCNC2	c1cc2cc(c1)CNCCCNCCC[NH2+]CCNCCCNCCCNC2,c1cc2cc(c1)CNCCC[NH2+]CCCNCCNCCCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCCNCCNCCCNCCCNC2	mol34579	c1cc2cc(c1)CNCCCNCCCNCCNCCCNCCCNC2
9.97000026702881	QSARToolbox	2	1	c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCCNCc1cccc(n1)C[NH2+]CCCNCCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2,c1cc2[nH+]c(c1)CNCCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)C[NH2+]CCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)CNCCC[NH2+]CCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc(n1)C[NH2+]CCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)C[NH2+]CCCNCCCNC2	c1cc2nc(c1)CNCCC[NH2+]CCCNCc1cccc(n1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCCNCCCNCc1cccc([nH+]1)CNCCCNCCCNC2,c1cc2nc(c1)CNCCCNCCC[NH2+]Cc1cccc(n1)CNCCCNCCCNC2	mol34580	c1cc2nc(c1)CNCCCNCCCNCc1cccc(n1)CNCCCNCCCNC2
11.4899997711182	QSARToolbox	1	0	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCC[NH2+]CCNC1,C1CNCCCN[C@@H]2CCCC[C@H]2[NH2+]CCCNCCCNCCNC1,C1CNCCCN[C@@H]2CCCC[C@H]2NCCC[NH2+]CCCNCCNC1	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1	mol34581	C1CNCCCN[C@@H]2CCCC[C@H]2NCCCNCCCNCCNC1
8.89999961853027	QSARToolbox	2	1	c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(CN2CCNCCNCC[NH2+]CC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
8.30000019073486	QSARToolbox	1	0	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)cc(C[NH+]2CCNCCNCCNCC2)c1	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.70000004768372	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.89000010490417	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
1.89999997615814	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
2.63000011444092	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1	mol34583	c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1
7.84000015258789	QSARToolbox	3	2	c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1	c1cc(CN2CCNCCNCCNCC2)nc(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(CN2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(CN2CCNCC[NH2+]CCNCC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
2.36999988555908	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.55999994277954	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.71000003814697	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
3.49000000953674	QSARToolbox	6	5	c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1	c1cc(C[NH+]2CCNCCNCCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)nc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCCNCC2)c1,c1cc(CN2CCNCCNCCNCC2)[nH+]c(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)nc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CCNCC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CCNCCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)nc(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1cc(CN2CC[NH2+]CCNCC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1cc(CN2CCNCC[NH2+]CC[NH2+]CC2)[nH+]c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1	mol34584	c1cc(CN2CCNCCNCCNCC2)nc(CN2CCNCCNCCNCC2)c1
10.8000001907349	QSARToolbox	1	0	c1ccc(C[NH+]2CCNCCNCCNCC2)cc1,c1ccc(CN2CCNCCNCC[NH2+]CC2)cc1,c1ccc(CN2CCNCC[NH2+]CCNCC2)cc1	c1ccc(CN2CCNCCNCCNCC2)cc1	mol34585	c1ccc(CN2CCNCCNCCNCC2)cc1
2.40000009536743	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.61999988555908	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
3.33999991416931	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
2.75999999046326	QSARToolbox	6	5	c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1	c1ccc(C[NH+]2CCNCC[NH2+]CCNCC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CCNCC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCC[NH2+]CCNCC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCCNCC[NH2+]CC2)c(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(CN2CCNCC[NH2+]CC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(CN2CC[NH2+]CCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)c(C[NH+]2CCNCCNCC[NH2+]CC2)c1,c1ccc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)c(C[NH+]2CCNCCNCCNCC2)c1	mol34586	c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1
10.6000003814697	QSARToolbox	1	0	c1ccc(C[NH+]2CCNCCNCCNCC2)nc1,c1ccc(CN2CCNCC[NH2+]CCNCC2)nc1,c1ccc(CN2CCNCCNCC[NH2+]CC2)nc1,c1ccc(CN2CCNCCNCCNCC2)[nH+]c1	c1ccc(CN2CCNCCNCCNCC2)nc1	mol34587	c1ccc(CN2CCNCCNCCNCC2)nc1
11.0500001907349	QSARToolbox	0	-1	c1ccc2[nH]c(CN3CCNCCNCCNCC3)nc2c1	c1ccc2[n-]c(CN3CCNCCNCCNCC3)nc2c1	mol34588	c1ccc2[nH]c(CN3CCNCCNCCNCC3)nc2c1
10.9899997711182	QSARToolbox	1	0	c1ccc(N2CCNCC[NH2+]CCNCC2)nc1,c1ccc(N2CCNCCNCCNCC2)[nH+]c1,c1ccc([NH+]2CCNCCNCCNCC2)nc1,c1ccc(N2CCNCCNCC[NH2+]CC2)nc1	c1ccc(N2CCNCCNCCNCC2)nc1	mol34589	c1ccc(N2CCNCCNCCNCC2)nc1
12.4200000762939	QSARToolbox	1	0	C1CNCC[NH+]2CCCNCCN(C1)CC2,C1C[NH2+]CCN2CCCNCCN(C1)CC2	C1CNCCN2CCCNCCN(C1)CC2	mol34590	C1CNCCN2CCCNCCN(C1)CC2
10.0600004196167	QSARToolbox	1	0	c1ccc([C@H]2CCNCCNCCC[NH2+]CCN2)cc1,c1ccc([C@H]2CCNCC[NH2+]CCCNCCN2)cc1,c1ccc([C@H]2CC[NH2+]CCNCCCNCCN2)cc1,c1ccc([C@H]2CCNCCNCCCNCC[NH2+]2)cc1	c1ccc([C@H]2CCNCCNCCCNCCN2)cc1	mol34591	c1ccc(C2CCNCCNCCCNCCN2)cc1
11.5	QSARToolbox	1	0	c1ccc(CN2CCC[NH2+]CCNCCCNCC2)cc1,c1ccc(CN2CCCNCCNCCC[NH2+]CC2)cc1,c1ccc(C[NH+]2CCCNCCNCCCNCC2)cc1,c1ccc(CN2CCCNCC[NH2+]CCCNCC2)cc1	c1ccc(CN2CCCNCCNCCCNCC2)cc1	mol34592	c1ccc(CN2CCCNCCNCCCNCC2)cc1
11.3100004196167	QSARToolbox	1	0	c1ccc(CN2CCCNCCNCCC[NH2+]CC2)nc1,c1ccc(CN2CCCNCC[NH2+]CCCNCC2)nc1,c1ccc(CN2CCCNCCNCCCNCC2)[nH+]c1,c1ccc(C[NH+]2CCCNCCNCCCNCC2)nc1,c1ccc(CN2CCC[NH2+]CCNCCCNCC2)nc1	c1ccc(CN2CCCNCCNCCCNCC2)nc1	mol34593	c1ccc(CN2CCCNCCNCCCNCC2)nc1
9.80000019073486	QSARToolbox	1	0	c1cc2cc(c1)CNCCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCCNC2	c1cc2cc(c1)CNCCCNCCNCCCNC2	mol34594	c1cc2cc(c1)CNCCCNCCNCCCNC2
9.02000045776367	QSARToolbox	2	1	c1cc2cc(c1)C[NH2+]CCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCC[NH2+]C2,c1cc2cc(c1)C[NH2+]CCCNCC[NH2+]CCCNC2,c1cc2cc(c1)CNCCC[NH2+]CC[NH2+]CCCNC2	c1cc2cc(c1)CNCCC[NH2+]CCNCCCNC2,c1cc2cc(c1)C[NH2+]CCCNCCNCCCNC2	mol34594	c1cc2cc(c1)CNCCCNCCNCCCNC2
2.77999997138977	QSARToolbox	3	2	C1C[NH2+]CC[NH2+]CCOCC[NH2+]C1	C1CNCCOCC[NH2+]CC[NH2+]C1,C1C[NH2+]CCNCCOCC[NH2+]C1,C1CNCC[NH2+]CCOCC[NH2+]C1	mol34595	C1CNCCNCCOCCNC1
9.32999992370606	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCNCCNCCNC2,c1cc2cc(c1)CNCC[NH2+]CCNCCNC2	c1cc2cc(c1)CNCCNCCNCCNC2	mol34596	c1cc2cc(c1)CNCCNCCNCCNC2
10.9700002670288	QSARToolbox	1	0	c1cc2cc(c1)CNCC[NH2+]CCNCCNCCNC2,c1cc2cc(c1)CNCCNCC[NH2+]CCNCCNC2,c1cc2cc(c1)C[NH2+]CCNCCNCCNCCNC2	c1cc2cc(c1)CNCCNCCNCCNCCNC2	mol34597	c1cc2cc(c1)CNCCNCCNCCNCCNC2
9.86999988555908	QSARToolbox	1	0	c1ccc2c(c1)CNCCNCC[NH2+]CCNC2,c1ccc2c(c1)CNCCNCCNCC[NH2+]C2	c1ccc2c(c1)CNCCNCCNCCNC2	mol34598	c1ccc2c(c1)CNCCNCCNCCNC2
1.55999994277954	QSARToolbox	3	2	C1C[NH2+]CCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCN1	mol34599	C1CNCCOCCNCCN1
10.1099996566772	QSARToolbox	1	0	C1C[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CCN1	C1CNCCOCCNCCN1	mol34599	C1CNCCOCCNCCN1
7.19999980926514	QSARToolbox	4	3	C1CNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCC[NH2+]CC[NH2+]CCNCCOCCN1,C1C[NH2+]CCOCC[NH2+]CCNCC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCNCC[NH2+]CC[NH2+]CCOCCN1,C1C[NH2+]CC[NH2+]CCOCC[NH2+]CCNCC[NH2+]CCOCCN1,C1C[NH2+]CCNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCCN1	C1CNCCOCC[NH2+]CC[NH2+]CCNCCOCC[NH2+]CCN1,C1CNCCOCCNCC[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CCNCCOCC[NH2+]CCNCC[NH2+]CCOCCN1,C1CNCCOCC[NH2+]CCNCC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CCNCCOCC[NH2+]CC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CC[NH2+]CCOCCNCCN1	mol34600	C1CNCCOCCNCCNCCNCCOCCNCCN1
9.73999977111816	QSARToolbox	3	2	c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)C[NH2+]CCNCCNC2,c1c2[nH][nH+]c1CNCCNCC[NH2+]Cc1cc([nH+][nH]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2	c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)CNCCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH][nH+]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCCNCC[NH2+]C2,c1c2[nH][nH+]c1CNCCNCCNCc1cc([nH+][nH]1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)CNCC[NH2+]CCNC2,c1c2n[nH]c1C[NH2+]CCNCCNCc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CCNCc1cc([nH]n1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCC[NH2+]CC[NH2+]Cc1cc([nH]n1)CNCCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)CNCC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CCNCC[NH2+]C2,c1c2n[nH]c1CNCCNCCNCc1cc([nH][nH+]1)C[NH2+]CCNCCNC2,c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)C[NH2+]CC[NH2+]CCNC2,c1c2n[nH]c1CNCCNCC[NH2+]Cc1cc([nH]n1)C[NH2+]CCNCCNC2	mol34601	c1c2n[nH]c1CNCCNCCNCc1cc([nH]n1)CNCCNCCNC2
8.89999961853027	QSARToolbox	2	1	c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2[nH+]c3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCC[NH2+]CCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCC[NH2+]C3)cc1	c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCC[NH2+]CCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCNCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCNCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1	mol34602	c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1
9.57999992370606	QSARToolbox	1	0	c1cc2cc(c1)C[NH2+]CCNCCNC2,c1cc2cc(c1)CNCC[NH2+]CCNC2	c1cc2cc(c1)CNCCNCCNC2	mol34603	c1cc2cc(c1)CNCCNCCNC2
4.40999984741211	QSARToolbox	0	-1	COc1ccc(/C(C)=C(\C)C(=O)O)cc1	COc1ccc(/C(C)=C(\C)C(=O)[O-])cc1	mol34604	COc1ccc(/C(C)=C(\C)C(=O)O)cc1
4.65000009536743	QSARToolbox	0	-1	COc1ccc(/C(C)=C(/C)C(=O)O)cc1	COc1ccc(/C(C)=C(/C)C(=O)[O-])cc1	mol34605	COc1ccc(/C(C)=C(/C)C(=O)O)cc1
5.55000019073486	QSARToolbox	-1	-2	COc1ccc(C(=C(CC(=O)O)C(=O)[O-])c2ccc(OC)cc2)cc1,COc1ccc(C(=C(CC(=O)[O-])C(=O)O)c2ccc(OC)cc2)cc1	COc1ccc(C(=C(CC(=O)[O-])C(=O)[O-])c2ccc(OC)cc2)cc1	mol34606	COc1ccc(C(=C(CC(=O)O)C(=O)O)c2ccc(OC)cc2)cc1
4.59999990463257	QSARToolbox	0	-1	COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)O)cc3)C2)cc1,COc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,COc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	mol34607	COc1ccc(C2=NN(c3ccccc3)C(c3ccc(C(=O)O)cc3)C2)cc1
3.70000004768372	QSARToolbox	0	-1	COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(=O)O)C2)cc1,COc1ccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1,COc1ccc(C2=N[NH+](c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1	COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])C2)cc1	mol34608	COc1ccc(C2=NN(c3ccccc3)C(c3ccccc3C(=O)O)C2)cc1
2.21000003814697	QSARToolbox	1	0	COc1ccc(C=Nc2ccc(C(=O)NCC(O)=[OH+])cc2)cc1,COc1ccc(C=[NH+]c2ccc(C(=O)NCC(=O)O)cc2)cc1,COc1ccc(C=Nc2ccc(C(=[OH+])NCC(=O)O)cc2)cc1	COc1ccc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)cc1,COc1ccc(C=[NH+]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	mol34609	COc1ccc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
1.86000001430511	QSARToolbox	1	0	COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=[OH+])c3ccccc3C2=O)cc1,COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=[OH+])cc1,COc1ccc(N(C)C[C@H]([OH2+])C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1,COc1ccc([NH+](C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	COc1ccc(N(C)C[C@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	mol34610	COc1ccc(N(C)CC(O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
3.77999997138977	QSARToolbox	0	-1	COc1ccc(N(CC(=O)O)C(N)=O)cc1	COc1ccc(N(CC(=O)[O-])C(N)=O)cc1,COc1ccc(N(CC(=O)O)C([NH-])=O)cc1	mol34611	COc1ccc(N(CC(=O)O)C(N)=O)cc1
7.25	QSARToolbox	-1	-2	COc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1,COc1ccc(N(CCC(=O)[O-])CCC(=O)O)cc1	COc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1	mol34612	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
2.97000002861023	QSARToolbox	1	0	COc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1,COc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1,COc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1	mol34612	COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
1.71000003814697	QSARToolbox	2	1	COc1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2[NH3+])cc1,COc1ccc(N=[NH+]c2c(C)[nH+]n(-c3ccccc3)c2N)cc1,COc1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,COc1ccc([NH+]=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2[NH3+])cc1,COc1ccc([NH+]=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1	COc1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1	mol34613	COc1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1
7.30000019073486	QSARToolbox	1	0	COc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc([NH+]=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc([NH+]=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c([OH2+])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc([NH+]=Nc2c(N)nn3c(O)cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)[nH+]c23)cc1,COc1ccc([NH+]=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c(O)cc(C)[nH+]c23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c(O)cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)[nH+]c23)cc1	COc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,COc1ccc(N=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,COc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1	mol34614	COc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1
3.11999988555908	QSARToolbox	1	0	COc1ccc(P(=O)(N[NH3+])c2ccc(OC)cc2)cc1,COc1ccc(P(=[OH+])(NN)c2ccc(OC)cc2)cc1	COc1ccc(P(=O)(NN)c2ccc(OC)cc2)cc1	mol34615	COc1ccc(P(=O)(NN)c2ccc(OC)cc2)cc1
5.69999980926514	QSARToolbox	0	-1	COc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1	COc1ccc(P2(=O)[N-]C(=O)N(C)C(=O)N2)cc1	mol34616	COc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1
3.60999989509583	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1,COc1ccc(S(=O)(=O)c2ccc([NH3+])cc2C(=O)[O-])cc1	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)[O-])cc1	mol34617	COc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1
2.04999995231628	QSARToolbox	0	-1	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34618	COc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
5.05000019073486	QSARToolbox	0	-1	COc1ccc([Se@@](=O)O)cc1	COc1ccc([Se@@](=O)[O-])cc1	mol34619	COc1ccc([Se](=O)O)cc1
1.96000003814697	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)C(=O)O)cc1	COc1ccc(/C=C/C(=O)C(=O)[O-])cc1	mol34620	COc1ccc(/C=C/C(=O)C(=O)O)cc1
6.90000009536743	QSARToolbox	0	-1	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2O)cc1	COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)cc2O)cc1	mol34621	COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2O)cc1
8.17000007629395	QSARToolbox	0	-1	COc1ccc(/C=C/C(O)=C(\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(/C=C/C([O-])=C(\C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1,[CH2-]C(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)\C=C\c1ccc(OC)cc1	mol34622	COc1ccc(/C=C/C(O)=C(C(C)=O)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
1.61000001430511	QSARToolbox	1	0	COc1ccc(/C=N/NC(=[OH+])c2ccncc2)cc1,COc1ccc(/C=N/NC(=O)c2cc[nH+]cc2)cc1,COc1ccc(/C=[NH+]/NC(=O)c2ccncc2)cc1	COc1ccc(/C=N/NC(=O)c2ccncc2)cc1	mol34623	COc1ccc(/C=N/NC(=O)c2ccncc2)cc1
7.30000019073486	QSARToolbox	-1	-2	COc1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,COc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,COc1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	COc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol34624	COc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
6.80000019073486	QSARToolbox	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1O	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
8.76	AttenGpKa training set	-2	-3	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
11.54	AttenGpKa training set	-2	-3	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1O,COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c([O-])cc([O-])cc3O2)cc1[O-],COc1ccc([C@@H]2[CH-]C(=O)c3c([O-])cc(O)cc3O2)cc1[O-]	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
6.67	AttenGpKa training set	0	-1	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O	COc1ccc([C@@H]2[CH-]C(=O)c3c(O)cc(O)cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1[O-],COc1ccc([C@@H]2CC(=O)c3c([O-])cc(O)cc3O2)cc1O	mol29810	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
3.47000002861023	QSARToolbox	0	-1	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1OC,COc1ccc(C(=O)O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1OC	mol34625	COc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
8.84000015258789	QSARToolbox	0	-1	COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC	COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C[C@@H]2O)cc1OC,COc1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1OC,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1OC	mol34626	COc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1OC
7.48000001907349	QSARToolbox	0	-1	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC	COc1ccc(/C=N/[N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC	mol34627	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)cc1OC
10.0600004196167	QSARToolbox	0	-1	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	COc1ccc(/C=N/[N-]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	mol34628	COc1ccc(/C=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
9.5	QSARToolbox	1	0	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3	mol34631	COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
10.1000003814697	QSARToolbox	-1	-2	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],COc1ccc2c(c1)O[C-]([O-])C(=O)N2O,COc1ccc2c(c1)O[C-](O)C(=O)N2[O-]	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
6.92000007629395	QSARToolbox	0	-1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
6.4	AttenGpKa training set	0	-1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O	COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COc1ccc2c(c1)O[C-](O)C(=O)N2O,COc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	mol31442	COc1ccc2c(c1)OC(O)C(=O)N2O
12.460000038147	QSARToolbox	0	-1	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol34632	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.03999996185303	QSARToolbox	1	0	COc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,COc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol34632	COc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
10.1099996566772	QSARToolbox	0	-1	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)[N-]2,COc1ccc2c(c1)S(=O)(=O)N=C([N-]C(C)C)N2	mol34633	COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)C)N2
4.42000007629395	QSARToolbox	0	-1	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)O	COc1ccc2c(c1C)CC[C@@](C)(C(=O)[O-])[C@@H]2CC(=O)O,COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)[O-]	mol34634	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@@H]2CC(=O)O
4.36999988555908	QSARToolbox	0	-1	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)O	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)[O-],COc1ccc2c(c1C)CC[C@@](C)(C(=O)[O-])[C@H]2CC(=O)O	mol34635	COc1ccc2c(c1C)CC[C@@](C)(C(=O)O)[C@H]2CC(=O)O
9.69999980926514	QSARToolbox	-1	-2	COc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1	COc1ccc2[n-]c(C)c(C3(c4c(C)[n-]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1	mol34636	COc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(OC)cc45)OC(=O)c4ccccc43)c2c1
6.65000009536743	QSARToolbox	2	1	COc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,COc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,COc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	COc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,COc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,COc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol34637	COc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.42000007629395	QSARToolbox	1	0	COc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,COc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,COc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	COc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol34638	COc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
6.88000011444092	QSARToolbox	-1	-2	COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[n-]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	mol34639	COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
4.90999984741211	QSARToolbox	0	-1	COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3[NH2+]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1	COc1ccc2[n-]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1,COc1ccc2[nH]c(-c3ccccc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1	mol34640	COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
7.03999996185303	QSARToolbox	1	0	C1CO[C@H](CN2CCOCCOCC[NH+](C[C@@H]3CCCO3)CCOCCOCC2)C1	C1CO[C@H](CN2CCOCCOCCN(C[C@@H]3CCCO3)CCOCCOCC2)C1	mol34641	C1COC(CN2CCOCCOCCN(CC3CCCO3)CCOCCOCC2)C1
9.6899995803833	QSARToolbox	1	0	c1ccc([C@@H]2COCCN3CCOCCOCC[NH+](CCOCCOCC3)CCO2)cc1,c1ccc([C@@H]2COCC[NH+]3CCOCCOCCN(CCOCCOCC3)CCO2)cc1	c1ccc([C@@H]2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1	mol34642	c1ccc(C2COCCN3CCOCCOCCN(CCOCCOCC3)CCO2)cc1
10.1000003814697	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CC[NH2+]CCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1
9.35000038146973	QSARToolbox	2	1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CC[NH+]2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCC[NH2+]CC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CC[NH2+]CCOCC[NH2+]CC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CC[NH+]2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CC[NH+](CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1,C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCC[NH2+]CC2)CCN1	mol34643	C1COCCNCCN(CCN(CCN2CCNCCOCCNCC2)CCN2CCNCCOCCNCC2)CCN1
6.80000019073486	QSARToolbox	2	1	C1COCC[NH2+]CCSCC[NH2+]1	C1COCC[NH2+]CCSCCN1	mol34644	C1COCCNCCSCCN1
8.48999977111816	QSARToolbox	1	0	c1c2n[nH]c1CNCCOCC[NH2+]Cc1cc([nH]n1)CNCCOCCNC2,c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)C[NH2+]CCOCCNC2,c1c2n[nH]c1CNCCOCCNCc1cc([nH][nH+]1)CNCCOCCNC2	c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2	mol34645	c1c2n[nH]c1CNCCOCCNCc1cc([nH]n1)CNCCOCCNC2
8.73999977111816	QSARToolbox	2	1	c1ccc(Cn2nc3cc2C[NH2+]CCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2[nH+]c3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2C[NH2+]CCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCOCC[NH2+]C3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)C[NH2+]CCOCCNC3)cc1	c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)[nH+]2)CNCCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)C[NH2+]CCOCCNC3)cc1,c1ccc(Cn2nc3cc2CNCCOCC[NH2+]Cc2cc(n(Cc4ccccc4)n2)CNCCOCCNC3)cc1	mol34646	c1ccc(Cn2nc3cc2CNCCOCCNCc2cc(n(Cc4ccccc4)n2)CNCCOCCNC3)cc1
9.61999988555908	QSARToolbox	2	1	c1cc2ccc3ccc4[nH+]c3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2[nH+]1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)C[NH2+]CCOCCNC4,c1cc2ccc3ccc4[nH+]c3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCC[NH2+]Cc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)CNCCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCC[NH2+]C4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2[nH+]1)C[NH2+]CCOCCNC4	c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc([nH+]c3c2n1)CNCCOCCNC4,c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)C[NH2+]CCOCCNC4	mol34647	c1cc2ccc3ccc4nc3c2nc1CNCCOCCNCc1ccc2ccc3ccc(nc3c2n1)CNCCOCCNC4
7.40000009536743	QSARToolbox	1	0	C1COCCOCCC[NH+]2CCOCCOCCN(C1)CCOCCOCC2	C1COCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2	mol34648	C1COCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2
7.28999996185303	QSARToolbox	1	0	C1COCCOCCOCCC[NH+]2CCOCCOCCN(C1)CCOCCOCC2	C1COCCOCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2	mol34649	C1COCCOCCOCCCN2CCOCCOCCN(C1)CCOCCOCC2
3.35999989509583	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol34650	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
3.74000000953674	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1	mol34651	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOC3)cc1
3.70000004768372	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1	mol34652	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOCCOCCOC3)cc1
3.52999997138977	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol34653	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOCCOCCOC2
4.25	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOC3)cc1	mol34654	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOC3)cc1
3.97000002861023	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOC3)cc1	mol34655	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOCCOCCOC3)cc1
4.15999984741211	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOC2	mol34656	c1cc2nc(c1)COCCOCCOCCOCCOCCOC2
3.95000004768372	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOC2	mol34657	c1cc2nc(c1)COCCOCCOCCOCCOCCOCCOC2
5.11999988555908	QSARToolbox	1	0	c1ccc(-c2cc3[nH+]c(c2)COCCOCCOCCOCCOC3)cc1	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOC3)cc1	mol34658	c1ccc(-c2cc3nc(c2)COCCOCCOCCOCCOC3)cc1
4.88000011444092	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOC2	mol34659	c1cc2nc(c1)COCCOCCOCCOC2
4.94999980926514	QSARToolbox	1	0	c1cc2[nH+]c(c1)COCCOCCOCCOCCOC2	c1cc2nc(c1)COCCOCCOCCOCCOC2	mol34660	c1cc2nc(c1)COCCOCCOCCOCCOC2
9.60000038146973	QSARToolbox	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
7.28	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
9.6	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	mol24693	C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2
7.42999982833862	QSARToolbox	3	2	c1cc2[nH+]c(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)CNCCSCC[NH2+]C2,c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2	c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc(n1)C[NH2+]CCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc(n1)C[NH2+]CCSCCNC2,c1cc2nc(c1)CNCCSCC[NH2+]Cc1cccc([nH+]1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCC[NH2+]Cc1cccc(n1)CNCCSCCNC2,c1cc2nc(c1)C[NH2+]CCSCCNCc1cccc([nH+]1)CNCCSCCNC2,c1cc2[nH+]c(c1)CNCCSCCNCc1cccc([nH+]1)CNCCSCCNC2	mol34661	c1cc2nc(c1)CNCCSCCNCc1cccc(n1)CNCCSCCNC2
8.72999954223633	QSARToolbox	1	0	C1CSCCOCCSCC[NH2+]1	C1CSCCOCCSCCN1	mol34662	C1CSCCOCCSCCN1
8.10000038146973	QSARToolbox	1	0	C1CSCCSCC[NH2+]CCSCCSC1	C1CSCCSCCNCCSCCSC1	mol34663	C1CSCCSCCNCCSCCSC1
8.0	QSARToolbox	0	-1	C=C(C)[C](N)O	""	mol34667	C=C(C)[C](N)O
10.6000003814697	QSARToolbox	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
10.5200004577637	QSARToolbox	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
10.42	AttenGpKa training set	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
12.05	AttenGpKa training set	-1	-2	CC(=N\[O-])/C(C)=N/O	CC(=N\[O-])/C(C)=N/[O-]	mol31497	CC(=N\O)/C(C)=N/O
13.3999996185303	QSARToolbox	-1	-2	CC(=N[N-]C(=O)NN=C(C)c1ccccn1)c1ccccn1	CC(=N[N-]C(=O)[N-]N=C(C)c1ccccn1)c1ccccn1	mol34668	CC(=NNC(=O)NN=C(C)c1ccccn1)c1ccccn1
1.5900000333786	QSARToolbox	1	0	CC(=[NH+]NC(=O)c1cc[nH+]cc1)C(=O)[O-],CC(=NNC(=O)c1ccncc1)C(O)=[OH+],CC(=NNC(=[OH+])c1ccncc1)C(=O)O,CC(=[NH+]NC(=O)c1ccncc1)C(=O)O,CC(=NNC(=O)c1cc[nH+]cc1)C(=O)O	CC(=NNC(=O)c1cc[nH+]cc1)C(=O)[O-],CC(=[NH+]NC(=O)c1ccncc1)C(=O)[O-],CC(=NNC(=O)c1ccncc1)C(=O)O	mol34669	CC(=NNC(=O)c1ccncc1)C(=O)O
10.5	QSARToolbox	-1	-2	CC(=N[N-]C(=S)NN=C(C)c1ccccn1)c1ccccn1	CC(=N[N-]C(=S)[N-]N=C(C)c1ccccn1)c1ccccn1	mol34670	CC(=NNC(=S)NN=C(C)c1ccccn1)c1ccccn1
10.7200002670288	QSARToolbox	-1	-2	CC(=NO)C(=NO)C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=NO)C(=O)NCc1ccccc1,CC(=NO)C(=N[O-])C(=O)NCc1ccccc1	CC(=NO)C(=N[O-])C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=NO)C(=O)[N-]Cc1ccccc1,CC(=N[O-])C(=N[O-])C(=O)NCc1ccccc1	mol34671	CC(=NO)C(=NO)C(=O)NCc1ccccc1
7.48000001907349	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1ccc(Cl)cc1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1ccc(Cl)cc1,CC(=NO)C(=NO)C(=O)Nc1ccc(Cl)cc1	CC(=N[O-])C(=NO)C(=O)Nc1ccc(Cl)cc1,CC(=NO)C(=NO)C(=O)[N-]c1ccc(Cl)cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc(Cl)cc1	mol34672	CC(=NO)C(=NO)C(=O)Nc1ccc(Cl)cc1
7.8899998664856	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=NO)C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	CC(=NO)C(=NO)C(=O)[N-]c1ccc([N+](=O)[O-])cc1,CC(=N[O-])C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	mol34673	CC(=NO)C(=NO)C(=O)Nc1ccc([N+](=O)[O-])cc1
7.30000019073486	QSARToolbox	0	-1	CC(=N[O-])C(=[NH+]O)C(=O)Nc1cccc(Cl)c1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1cccc(Cl)c1,CC(=NO)C(=NO)C(=O)Nc1cccc(Cl)c1	CC(=NO)C(=NO)C(=O)[N-]c1cccc(Cl)c1,CC(=NO)C(=N[O-])C(=O)Nc1cccc(Cl)c1,CC(=N[O-])C(=NO)C(=O)Nc1cccc(Cl)c1	mol34674	CC(=NO)C(=NO)C(=O)Nc1cccc(Cl)c1
8.55000019073486	QSARToolbox	0	-1	CC(=NO)C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=N[O-])C(=[NH+]O)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=[NH+]O)C(=N[O-])C(=O)Nc1cccc([N+](=O)[O-])c1	CC(=NO)C(=N[O-])C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=N[O-])C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1,CC(=NO)C(=NO)C(=O)[N-]c1cccc([N+](=O)[O-])c1	mol34675	CC(=NO)C(=NO)C(=O)Nc1cccc([N+](=O)[O-])c1
10.4899997711182	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccccc1,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1,CC(=NO)C(=N[O-])C(=O)Nc1ccccc1	CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1,CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1	mol34676	CC(=NO)C(=NO)C(=O)Nc1ccccc1
8.98999977111816	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccccc1Cl,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1Cl,CC(=NO)C(=N[O-])C(=O)Nc1ccccc1Cl	CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1Cl,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1Cl,CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1Cl	mol34677	CC(=NO)C(=NO)C(=O)Nc1ccccc1Cl
12.539999961853	QSARToolbox	0	-1	CC(=Nc1ccccc1)c1ccccc1O,CC(=[NH+]c1ccccc1)c1ccccc1[O-]	CC(=Nc1ccccc1)c1ccccc1[O-]	mol34678	CC(=Nc1ccccc1)c1ccccc1O
9.9399995803833	QSARToolbox	0	-1	CC(=O)C(=NNc1ccc(Br)cc1)C(C)=O	[CH2-]C(=O)C(=NNc1ccc(Br)cc1)C(C)=O,CC(=O)C(=N[N-]c1ccc(Br)cc1)C(C)=O	mol34679	CC(=O)C(=NNc1ccc(Br)cc1)C(C)=O
10.1899995803833	QSARToolbox	0	-1	CC(=O)C(=NNc1ccc(C)cc1)C(C)=O	[CH2-]C(=O)C(=NNc1ccc(C)cc1)C(C)=O,CC(=O)C(=N[N-]c1ccc(C)cc1)C(C)=O	mol34680	CC(=O)C(=NNc1ccc(C)cc1)C(C)=O
10.1400003433228	QSARToolbox	0	-1	CC(=O)C(=NNc1cccc(C)c1)C(C)=O	CC(=O)C(=N[N-]c1cccc(C)c1)C(C)=O,[CH2-]C(=O)C(=NNc1cccc(C)c1)C(C)=O	mol34681	CC(=O)C(=NNc1cccc(C)c1)C(C)=O
10.0900001525879	QSARToolbox	0	-1	CC(=O)C(=NNc1cccc(Cl)c1)C(C)=O	[CH2-]C(=O)C(=NNc1cccc(Cl)c1)C(C)=O,CC(=O)C(=N[N-]c1cccc(Cl)c1)C(C)=O	mol34682	CC(=O)C(=NNc1cccc(Cl)c1)C(C)=O
6.40000009536743	QSARToolbox	0	-1	CC(=O)C(=O)NO	CC(=O)C(=O)N[O-],[CH2-]C(=O)C(=O)NO,CC(=O)C(=O)[N-]O	mol34683	CC(=O)C(=O)NO
7.75	QSARToolbox	0	-1	CC(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1	[CH2-]C(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1,CC(=O)/C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C([O-])/C=C/c1ccccc1	mol34684	CC(=O)C(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)=C(O)/C=C/c1ccccc1
13.5	QSARToolbox	0	-1	CC(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCCCC1,CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)[NH+]1CCCCC1	[CH2-]/C(O)=C(\C(C)=O)[C@H](c1ccccc1)N1CCCCC1,CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)N1CCCCC1,[CH2-]C(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCCCC1	mol34686	CC(=O)/C(=C(\C)O)C(c1ccccc1)N1CCCCC1
11.2600002288818	QSARToolbox	0	-1	CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)[NH+]1CCOCC1,CC(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCOCC1	CC(=O)/C(=C(\C)[O-])[C@H](c1ccccc1)N1CCOCC1,[CH2-]C(=O)/C(=C(\C)O)[C@H](c1ccccc1)N1CCOCC1,[CH2-]/C(O)=C(\C(C)=O)[C@H](c1ccccc1)N1CCOCC1	mol34687	CC(=O)/C(=C(\C)O)C(c1ccccc1)N1CCOCC1
8.85000038146973	QSARToolbox	0	-1	CC(=O)/C(=N/O)c1ccccc1	[CH2-]C(=O)/C(=N/O)c1ccccc1,CC(=O)/C(=N/[O-])c1ccccc1	mol31559	CC(=O)/C(=N/O)c1ccccc1
8.85	AttenGpKa training set	0	-1	CC(=O)/C(=N/O)c1ccccc1	[CH2-]C(=O)/C(=N/O)c1ccccc1,CC(=O)/C(=N/[O-])c1ccccc1	mol31559	CC(=O)/C(=N/O)c1ccccc1
5.0	QSARToolbox	-1	-2	[CH2-]C(=O)C1=C(O)C(C)(C)C(O)=C(C(C)=O)C1=O,CC(=O)C1=C([O-])C(C)(C)C(O)=C(C(C)=O)C1=O	[CH2-]C(=O)C1=C(O)C(C)(C)C([O-])=C(C(C)=O)C1=O,[CH2-]C(=O)C1=C([O-])C(C)(C)C(O)=C(C(C)=O)C1=O,CC(=O)C1=C([O-])C(C)(C)C([O-])=C(C(C)=O)C1=O,[CH2-]C(=O)C1=C(O)C(C)(C)C(O)=C(C([CH2-])=O)C1=O	mol34688	CC(=O)C1=C(O)C(C)(C)C(O)=C(C(C)=O)C1=O
4.66958999633789	QSARToolbox	0	-1	CC(=O)C1=C(O)CCC1=O	CC(=O)C1=C(O)[CH-]CC1=O,CC(=O)C1=C([O-])CCC1=O,CC(=O)C1=C(O)C[CH-]C1=O,[CH2-]C(=O)C1=C(O)CCC1=O	mol34689	CC(=O)C1=C(O)CCC1=O
5.70114994049072	QSARToolbox	0	-1	CC(=O)C1=C(O)CCCC1=O	CC(=O)C1=C(O)CC[CH-]C1=O,CC(=O)C1=C([O-])CCCC1=O,CC(=O)C1=C(O)[CH-]CCC1=O,[CH2-]C(=O)C1=C(O)CCCC1=O	mol34690	CC(=O)C1=C(O)CCCC1=O
11.1599998474121	QSARToolbox	0	-1	CC(=O)C=C(O)C=Cc1ccccc1	CC(=O)C=C([O-])C=Cc1ccccc1,[CH2-]C(=O)C=C(O)C=Cc1ccccc1	mol34692	CC(=O)C=C(O)C=Cc1ccccc1
9.71000003814697	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1ccc(Br)cc1,CC(=O)C=C([O-])[NH2+]c1ccc(Br)cc1	[CH2-]C(=O)C=C(O)Nc1ccc(Br)cc1,CC(=O)C=C([O-])Nc1ccc(Br)cc1,CC(=O)C=C(O)[N-]c1ccc(Br)cc1	mol34693	CC(=O)C=C(O)Nc1ccc(Br)cc1
10.1499996185303	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1ccc(C)cc1,CC(=O)C=C([O-])[NH2+]c1ccc(C)cc1	CC(=O)C=C(O)[N-]c1ccc(C)cc1,CC(=O)C=C([O-])Nc1ccc(C)cc1,[CH2-]C(=O)C=C(O)Nc1ccc(C)cc1	mol34694	CC(=O)C=C(O)Nc1ccc(C)cc1
9.65999984741211	QSARToolbox	0	-1	CC(=O)C=C([O-])[NH2+]c1ccc(Cl)cc1,CC(=O)C=C(O)Nc1ccc(Cl)cc1	CC(=O)C=C([O-])Nc1ccc(Cl)cc1,[CH2-]C(=O)C=C(O)Nc1ccc(Cl)cc1,CC(=O)C=C(O)[N-]c1ccc(Cl)cc1	mol34695	CC(=O)C=C(O)Nc1ccc(Cl)cc1
10.0	QSARToolbox	0	-1	CC(=O)C=C(O)Nc1cccc(C)c1,CC(=O)C=C([O-])[NH2+]c1cccc(C)c1	CC(=O)C=C(O)[N-]c1cccc(C)c1,[CH2-]C(=O)C=C(O)Nc1cccc(C)c1,CC(=O)C=C([O-])Nc1cccc(C)c1	mol34696	CC(=O)C=C(O)Nc1cccc(C)c1
9.9399995803833	QSARToolbox	0	-1	CC(=O)C=C([O-])[NH2+]c1ccccc1,CC(=O)C=C(O)Nc1ccccc1	[CH2-]C(=O)C=C(O)Nc1ccccc1,CC(=O)C=C([O-])Nc1ccccc1,CC(=O)C=C(O)[N-]c1ccccc1	mol34697	CC(=O)C=C(O)Nc1ccccc1
11.1499996185303	QSARToolbox	0	-1	CC(=O)C=C(O)c1ccccc1	[CH2-]C(=O)C=C(O)c1ccccc1,CC(=O)C=C([O-])c1ccccc1	mol34698	CC(=O)C=C(O)c1ccccc1
7.28999996185303	QSARToolbox	0	-1	CC(=O)C=C([S-])[NH2+]c1ccc(Br)cc1,CC(=O)C=C(S)Nc1ccc(Br)cc1,CC(=[OH+])C=C([S-])Nc1ccc(Br)cc1	[CH2-]C(=O)C=C(S)Nc1ccc(Br)cc1,CC(=O)C=C([S-])Nc1ccc(Br)cc1,CC(=O)C=C(S)[N-]c1ccc(Br)cc1	mol34699	CC(=O)C=C(S)Nc1ccc(Br)cc1
7.65000009536743	QSARToolbox	0	-1	CC(=[OH+])C=C([S-])Nc1ccc(C)cc1,CC(=O)C=C([S-])[NH2+]c1ccc(C)cc1,CC(=O)C=C(S)Nc1ccc(C)cc1	[CH2-]C(=O)C=C(S)Nc1ccc(C)cc1,CC(=O)C=C([S-])Nc1ccc(C)cc1,CC(=O)C=C(S)[N-]c1ccc(C)cc1	mol34700	CC(=O)C=C(S)Nc1ccc(C)cc1
7.21999979019165	QSARToolbox	0	-1	CC(=O)C=C(S)Nc1ccc(Cl)cc1,CC(=O)C=C([S-])[NH2+]c1ccc(Cl)cc1,CC(=[OH+])C=C([S-])Nc1ccc(Cl)cc1	CC(=O)C=C([S-])Nc1ccc(Cl)cc1,[CH2-]C(=O)C=C(S)Nc1ccc(Cl)cc1,CC(=O)C=C(S)[N-]c1ccc(Cl)cc1	mol34701	CC(=O)C=C(S)Nc1ccc(Cl)cc1
7.55999994277954	QSARToolbox	0	-1	CC(=[OH+])C=C([S-])Nc1cccc(C)c1,CC(=O)C=C(S)Nc1cccc(C)c1,CC(=O)C=C([S-])[NH2+]c1cccc(C)c1	CC(=O)C=C([S-])Nc1cccc(C)c1,[CH2-]C(=O)C=C(S)Nc1cccc(C)c1,CC(=O)C=C(S)[N-]c1cccc(C)c1	mol34702	CC(=O)C=C(S)Nc1cccc(C)c1
7.5	QSARToolbox	0	-1	CC(=O)C=C([S-])[NH2+]c1ccccc1,CC(=O)C=C(S)Nc1ccccc1,CC(=[OH+])C=C([S-])Nc1ccccc1	[CH2-]C(=O)C=C(S)Nc1ccccc1,CC(=O)C=C([S-])Nc1ccccc1,CC(=O)C=C(S)[N-]c1ccccc1	mol34703	CC(=O)C=C(S)Nc1ccccc1
6.44999980926514	QSARToolbox	1	0	CC(=O)CC(=O)C1=NC(C)(C)[NH+]([O])C1(C)C,CC(=O)CC(=[OH+])C1=NC(C)(C)N([O])C1(C)C,CC(=O)CC(=O)C1=[NH+]C(C)(C)N([O])C1(C)C,CC(=[OH+])CC(=O)C1=NC(C)(C)N([O])C1(C)C	CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C	mol34704	CC(=O)CC(=O)C1=NC(C)(C)N([O])C1(C)C
8.43000030517578	QSARToolbox	0	-1	[CH2-]C(=O)CC(=[SH+])Nc1ccc(Cl)cc1,CC(=O)CC(=S)Nc1ccc(Cl)cc1	[CH2-]C(=O)CC(=S)Nc1ccc(Cl)cc1,CC(=O)[CH-]C(=S)Nc1ccc(Cl)cc1,CC(=O)CC(=S)[N-]c1ccc(Cl)cc1	mol34705	CC(=O)CC(=S)Nc1ccc(Cl)cc1
12.1899995803833	QSARToolbox	0	-1	CC(=O)C[C@](O)(c1ccccc1)C(F)(F)F	[CH2-]C(=O)C[C@](O)(c1ccccc1)C(F)(F)F,CC(=O)C[C@]([O-])(c1ccccc1)C(F)(F)F,CC(=O)[CH-][C@](O)(c1ccccc1)C(F)(F)F	mol34706	CC(=O)CC(O)(c1ccccc1)C(F)(F)F
2.61999988555908	QSARToolbox	0	-1	CC(=O)CN(CC(=O)O)CC(=O)O,CC(=O)C[NH+](CC(=O)[O-])CC(=O)O	[CH2-]C(=O)CN(CC(=O)O)CC(=O)O,CC(=O)[CH-]N(CC(=O)O)CC(=O)O,CC(=O)CN(CC(=O)[O-])CC(=O)O,CC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-]	mol34708	CC(=O)CN(CC(=O)O)CC(=O)O
6.30000019073486	QSARToolbox	-1	-2	CC(=O)[CH-]P(=O)(O)O,[CH2-]C(=O)CP(=O)(O)O,CC(=O)CP(=O)([O-])O	[CH2-]C(=O)CP(=O)([O-])O,[CH2-]C(=O)[CH-]P(=O)(O)O,CC(=O)CP(=O)([O-])[O-],CC(=O)[CH-]P(=O)([O-])O	mol34709	CC(=O)CP(=O)(O)O
1.20000004768372	QSARToolbox	0	-1	CC(=O)CP(=O)(O)O	CC(=O)[CH-]P(=O)(O)O,[CH2-]C(=O)CP(=O)(O)O,CC(=O)CP(=O)([O-])O	mol34709	CC(=O)CP(=O)(O)O
8.55000019073486	QSARToolbox	-1	-2	CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1	CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)c1ccccc1	mol34710	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)c1ccccc1
8.55000019073486	QSARToolbox	-1	-2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC=O	mol34711	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC=O
8.53999996185303	QSARToolbox	-1	-2	CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCC[NH2+]S(C)(=O)=O,CC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]S(C)(=O)=O,CC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCCCCNS(C)(=O)=O,CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O	mol34712	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNS(C)(=O)=O
5.59999990463257	QSARToolbox	1	0	CC(=O)N1CC[NH+](c2ccccn2)CC1,CC(=[OH+])N1CCN(c2ccccn2)CC1,CC(=O)N1CCN(c2cccc[nH+]2)CC1	CC(=O)N1CCN(c2ccccn2)CC1	mol34713	CC(=O)N1CCN(c2ccccn2)CC1
2.23000001907349	QSARToolbox	0	-1	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)O	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)[O-]	mol34714	CC(=O)N1CS(=O)(=O)C[C@H]1C(=O)O
2.5	QSARToolbox	0	-1	CC(=O)N1C[S@@+](O)C[C@H]1C(=O)[O-],CC(=O)N1C[S@@+]([O-])C[C@H]1C(=O)O	CC(=O)N1C[S@@+]([O-])C[C@H]1C(=O)[O-]	mol34715	CC(=O)N1C[S+]([O-])C[C@H]1C(=O)O
2.92000007629395	QSARToolbox	0	-1	CC(=O)N1CSC[C@H]1C(=O)O	CC(=O)N1CSC[C@H]1C(=O)[O-]	mol34716	CC(=O)N1CSC[C@H]1C(=O)O
2.79999995231628	QSARToolbox	1	0	CC(=O)N[C@@H](C(O)=[OH+])c1ccc(F)cc1,CC(=[OH+])N[C@@H](C(=O)O)c1ccc(F)cc1	CC(=O)N[C@@H](C(=O)O)c1ccc(F)cc1	mol34718	CC(=O)NC(C(=O)O)c1ccc(F)cc1
3.19000005722046	QSARToolbox	0	-1	CC(=O)N[C@H](CC(=O)O)C(=O)O	CC(=O)N[C@H](CC(=O)O)C(=O)[O-],CC(=O)[N-][C@H](CC(=O)O)C(=O)O,CC(=O)N[C@H](CC(=O)[O-])C(=O)O	mol34719	CC(=O)NC(CC(=O)O)C(=O)O
6.88000011444092	QSARToolbox	-1	-2	CC(=O)[N-][C@H](Cc1ccccc1)P(=O)(O)O,CC(=O)N[C-](Cc1ccccc1)P(=O)(O)O,CC(=O)N[C@H](Cc1ccccc1)P(=O)([O-])O	CC(=O)N[C-](Cc1ccccc1)P(=O)([O-])O,CC(=O)N[C@H](Cc1ccccc1)P(=O)([O-])[O-],CC(=O)[N-][C@H](Cc1ccccc1)P(=O)([O-])O,CC(=O)[N-][C-](Cc1ccccc1)P(=O)(O)O	mol34720	CC(=O)NC(Cc1ccccc1)P(=O)(O)O
14.0299997329712	QSARToolbox	-1	-2	CC(=O)N[C@H]([O-])C(Cl)(Cl)Cl,CC(=O)[N-][C@H](O)C(Cl)(Cl)Cl	CC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol34721	CC(=O)NC(O)C(Cl)(Cl)Cl
6.51999998092651	QSARToolbox	-1	-2	CC(=O)N[C-](c1ccccc1)P(=O)(O)O,CC(=O)N[C@@H](c1ccccc1)P(=O)([O-])O,CC(=O)[N-][C@@H](c1ccccc1)P(=O)(O)O	CC(=O)N[C-](c1ccccc1)P(=O)([O-])O,CC(=O)N[C@@H](c1ccccc1)P(=O)([O-])[O-],CC(=O)[N-][C-](c1ccccc1)P(=O)(O)O,CC(=O)[N-][C@@H](c1ccccc1)P(=O)([O-])O	mol34722	CC(=O)NC(c1ccccc1)P(=O)(O)O
8.17000007629395	QSARToolbox	-1	-2	CC(=O)NCC[NH+](CC(=O)[O-])CC(=O)[O-],CC(=O)NCCN(CC(=O)[O-])CC(=O)O,CC(=O)[N-]CCN(CC(=O)O)CC(=O)O	CC(=O)[N-]CCN(CC(=O)[O-])CC(=O)O,CC(=O)NCCN(CC(=O)[O-])CC(=O)[O-]	mol34723	CC(=O)NCCN(CC(=O)O)CC(=O)O
11.6999998092651	QSARToolbox	-1	-2	[CH2-]C(=O)[C@@H](C#N)C(=O)SCCNC(C)=O,CC(=O)NCCSC(=O)[C-](C#N)C(C)=O,CC(=O)[N-]CCSC(=O)[C@H](C#N)C(C)=O	[CH2-]C(=O)[C@@H](C#N)C(=O)SCC[N-]C(C)=O,[CH2-]C(=O)[C-](C#N)C(=O)SCCNC(C)=O,CC(=O)[N-]CCSC(=O)[C-](C#N)C(C)=O	mol34724	CC(=O)NCCSC(=O)C(C#N)C(C)=O
11.8000001907349	QSARToolbox	0	-1	CC(=O)NN1C(=O)c2ccccc2C1=O	CC(=O)[N-]N1C(=O)c2ccccc2C1=O	mol34725	CC(=O)NN1C(=O)c2ccccc2C1=O
9.31999969482422	QSARToolbox	-1	-2	CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,CC(=O)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1	CC(=O)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,CC(=O)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1	mol34726	CC(=O)NS(=O)(=O)c1ccc(N=NC2SC(=S)N(Nc3ccccc3)C2=O)cc1
5.32000017166138	QSARToolbox	0	-1	CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2[nH+]c(CC(=O)[O-])cn2[C@H](CO)[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1c2nc(CC(=O)[O-])cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1c2nc([CH-]C(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O	mol34727	CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@@H](O)[C@@H]1O
8.85000038146973	QSARToolbox	0	-1	CC(=O)N[C@H]1CC(=O)NC1=O	CC(=O)[N-][C@H]1CC(=O)NC1=O,CC(=O)N[C@H]1CC(=O)[N-]C1=O	mol34728	CC(=O)N[C@H]1CC(=O)NC1=O
13.8999996185303	QSARToolbox	-3	-4	CC(=O)Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43,CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,CC(=O)[N-]c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43,CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43	CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43	mol34729	CC(=O)Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43
3.97000002861023	QSARToolbox	0	-1	CC(=O)Nc1ccc(C(=O)O)c(CO)c1	CC(=O)Nc1ccc(C(=O)[O-])c(CO)c1,CC(=O)Nc1ccc(C(=O)O)c(C[O-])c1,CC(=O)[N-]c1ccc(C(=O)O)c(CO)c1	mol34730	CC(=O)Nc1ccc(C(=O)O)c(CO)c1
1.96000003814697	QSARToolbox	1	0	""	CC(=O)Nc1ccc([N+](=O)[O-])c(C)c1C	mol34731	CC(=O)Nc1ccc([N+](=O)[O-])c(C)c1C
4.57000017166138	QSARToolbox	0	-1	CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)O)cc1	CC(=O)[N-]c1ccc([C@H]2C[C@@H]2C(=O)O)cc1,CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1	mol34732	CC(=O)Nc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
13.0200004577637	QSARToolbox	0	-1	CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	CC(=O)[N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol34733	CC(=O)Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
6.19999980926514	QSARToolbox	0	-1	CC(=O)Nc1cc[nH+]cc1C(=O)[O-],CC(=O)Nc1ccncc1C(=O)O	CC(=O)Nc1ccncc1C(=O)[O-],CC(=O)[N-]c1ccncc1C(=O)O	mol34734	CC(=O)Nc1ccncc1C(=O)O
1.54999995231628	QSARToolbox	1	0	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2[nH+]1,CC(=O)Nc1nc(NC(C)=[OH+])c2nc(C)cnc2n1,CC(=O)Nc1nc(NC(C)=[OH+])nc2ncc(C)nc12,CC(=O)Nc1nc2ncc(C)nc2c(NC(C)=O)[nH+]1,CC(=O)Nc1nc(NC(C)=O)c2nc(C)c[nH+]c2n1,CC(=O)Nc1nc(NC(C)=O)c2[nH+]c(C)cnc2n1	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2n1	mol34735	CC(=O)Nc1nc(NC(C)=O)c2nc(C)cnc2n1
7.94999980926514	QSARToolbox	1	0	CC(=O)O[C@@H](C[NH3+])COc1cccc2ccccc12,CC(=[OH+])O[C@@H](CN)COc1cccc2ccccc12	CC(=O)O[C@@H](CN)COc1cccc2ccccc12	mol34736	CC(=O)OC(CN)COc1cccc2ccccc12
8.69999980926514	QSARToolbox	0	-1	CC(=O)OCC(=O)/C(C)=N\O	CC(=O)OCC(=O)/C(C)=N\[O-],CC(=O)O[CH-]C(=O)/C(C)=N\O	mol34737	CC(=O)OCC(=O)/C(C)=N\O
3.40000009536743	QSARToolbox	0	-1	CC(=O)Oc1ccc([As](=O)(O)O)cc1	CC(=O)Oc1ccc([As](=O)([O-])O)cc1	mol34738	CC(=O)Oc1ccc([As](=O)(O)O)cc1
4.44999980926514	QSARToolbox	0	-1	CC(=O)Oc1ccccc1C(=O)NCCC(=O)O	CC(=O)Oc1ccccc1C(=O)[N-]CCC(=O)O,CC(=O)Oc1ccccc1C(=O)NCCC(=O)[O-]	mol34739	CC(=O)Oc1ccccc1C(=O)NCCC(=O)O
3.96000003814697	QSARToolbox	0	-1	CC(=O)Oc1ccccc1/C=C\C(=O)O	CC(=O)Oc1ccccc1/C=C\C(=O)[O-]	mol34740	CC(=O)Oc1ccccc1/C=C\C(=O)O
4.30000019073486	QSARToolbox	0	-1	CC(=O)Oc1ccccc1/C=C/C(=O)O	CC(=O)Oc1ccccc1/C=C/C(=O)[O-]	mol34741	CC(=O)Oc1ccccc1/C=C/C(=O)O
4.19000005722046	QSARToolbox	0	-1	CC(=O)[C@H]1C[C@H]1C(=O)O	CC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22234	CC(=O)[C@H]1C[C@H]1C(=O)O
4.19	AttenGpKa training set	0	-1	CC(=O)[C@H]1C[C@H]1C(=O)O	CC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22234	CC(=O)[C@H]1C[C@H]1C(=O)O
3.85999989509583	QSARToolbox	0	-1	CC(=O)/C=C(\O)C(F)(F)F	CC(=O)/C=C(\[O-])C(F)(F)F,[CH2-]C(=O)/C=C(\O)C(F)(F)F	mol34743	CC(=O)/C=C(\O)C(F)(F)F
8.27999973297119	QSARToolbox	0	-1	CC(=O)/C=C/c1ccc(O)cc1	[CH2-]C(=O)/C=C/c1ccc(O)cc1,CC(=O)/C=C/c1ccc([O-])cc1	mol34744	CC(=O)/C=C/c1ccc(O)cc1
6.09999990463257	QSARToolbox	-1	-2	[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1[O-]	[CH2-]C(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1[O-],[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[nH]2)c1[O-],CC(=O)c1c(C)c(C)cc(C(=O)[N-]c2nnn[n-]2)c1O,[CH2-]C(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[n-]2)c1O	mol34745	CC(=O)c1c(C)c(C)cc(C(=O)Nc2nnn[nH]2)c1O
11.5	QSARToolbox	0	-1	CC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	[CH2-]C(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F,CC(=O)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol34746	CC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
6.38000011444092	QSARToolbox	-1	-2	CC(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O,CC(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O	CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,CC(=O)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],[CH2-]C(=O)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O,CC(=O)c1cc(C)cc(C(=O)[N-]c2nnn[n-]2)c1O	mol34748	CC(=O)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O
3.66000008583069	QSARToolbox	0	-1	CC(=O)c1cc(C=O)c(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(C=O)c(O)c(C(C)=O)c1,[CH2-]C(=O)c1cc(C(C)=O)cc(C=O)c1O,CC(=O)c1cc(C=O)c([O-])c(C(C)=O)c1	mol34749	CC(=O)c1cc(C=O)c(O)c(C(C)=O)c1
15.6000003814697	QSARToolbox	0	-1	COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C	COc1ccc2[n-]c3c(c2c1)CCN[C@H]3C	mol34750	COc1ccc2[nH]c3c(c2c1)CCNC3C
3.19000005722046	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
3.02999997138977	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
2.89000010490417	QSARToolbox	0	-1	CC(C)[NH2+]c1ccccc1S(=O)(=O)[O-],CC(C)Nc1ccccc1S(=O)(=O)O	CC(C)Nc1ccccc1S(=O)(=O)[O-]	mol34751	CC(C)Nc1ccccc1S(=O)(=O)O
8.55000019073486	QSARToolbox	1	0	CC(C)Nc1nc(N)nc(N)[nH+]1,CC(C)[NH2+]c1nc(N)nc(N)n1,CC(C)Nc1nc(N)[nH+]c(N)n1,CC(C)Nc1nc(N)nc([NH3+])n1	CC(C)Nc1nc(N)nc(N)n1	mol34752	CC(C)Nc1nc(N)nc(N)n1
6.32000017166138	QSARToolbox	0	-1	CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C	CC(C)OP(=O)([N-]P(=O)(OC(C)C)OC(C)C)OC(C)C	mol11812	CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C
9.47000026702881	QSARToolbox	0	-1	CC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C	CC(=N[N-]c1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C	mol34754	CC(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C
8.59000015258789	QSARToolbox	0	-1	CC(C)OP(=O)(C=NNc1ccc([N+](=O)[O-])cc1)OC(C)C	CC(C)OP(=O)(C=N[N-]c1ccc([N+](=O)[O-])cc1)OC(C)C	mol34755	CC(C)OP(=O)(C=NNc1ccc([N+](=O)[O-])cc1)OC(C)C
7.76999998092651	QSARToolbox	1	0	CC(C)O[P@](C)(=[OH+])SCCN(C)C,CC(C)O[P@](C)(=O)SCC[NH+](C)C	CC(C)O[P@](C)(=O)SCCN(C)C	mol34756	CC(C)OP(C)(=O)SCCN(C)C
2.0	QSARToolbox	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
2.38000011444092	QSARToolbox	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
2.22	AttenGpKa training set	0	-1	CC(C)O[P@@](C)(=O)O	[CH2-][P@](=O)(O)OC(C)C,CC(C)O[P@@](C)(=O)[O-]	mol28892	CC(C)OP(C)(=O)O
3.07999992370605	QSARToolbox	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O	mol34757	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.17000007629395	QSARToolbox	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O	mol34758	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.70000004768372	QSARToolbox	0	-1	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-]	mol34759	CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
4.5	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1[O-]	mol30767	Cc1cc([N+](=O)[O-])c(C(C)C)c([N+](=O)[O-])c1O
2.21000003814697	QSARToolbox	3	2	CC(C)c1c([NH+]2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1	CC(C)c1c([NH+]2CCCC2)cc(N2CCCC2)cc1[NH+]1CCCC1,CC(C)c1c(N2CCCC2)cc([NH+]2CCCC2)cc1[NH+]1CCCC1	mol34760	CC(C)c1c(N2CCCC2)cc(N2CCCC2)cc1N1CCCC1
8.22999954223633	QSARToolbox	-1	-2	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1O,CC(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-],CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)cc(C(C)C)c1[O-],CC(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-]	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)cc(C(C)C)c1[O-]	mol34761	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)cc(C(C)C)c1O
8.17000007629395	QSARToolbox	-1	-2	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CC(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol34762	CC(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
6.94999980926514	QSARToolbox	0	-1	CC(C)c1ccc([C@@H](C)C(=O)O)cc1	CC(C)c1ccc([C@@H](C)C(=O)[O-])cc1	mol23384	CC(C)c1ccc(C(C)C(=O)O)cc1
11.3900003433228	QSARToolbox	0	-1	CC(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	CC(C)c1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol34763	CC(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
4.05000019073486	QSARToolbox	0	-1	C[C@@H](CC(=O)O)C(F)(F)F	C[C@@H](CC(=O)[O-])C(F)(F)F	mol22324	CC(CC(=O)O)C(F)(F)F
4.05	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)C(F)(F)F	C[C@@H](CC(=O)[O-])C(F)(F)F	mol22324	CC(CC(=O)O)C(F)(F)F
8.22999954223633	QSARToolbox	1	0	CC(CC[NH3+])([N+](=O)[O-])[N+](=O)[O-]	CC(CCN)([N+](=O)[O-])[N+](=O)[O-]	mol34765	CC(CCN)([N+](=O)[O-])[N+](=O)[O-]
6.30999994277954	QSARToolbox	1	0	C[C@H](CC[NH+]1CCOCC1)n1nc2ccccc2n1,C[C@H](CCN1CCOCC1)n1nc2ccccc2[nH+]1	C[C@H](CCN1CCOCC1)n1nc2ccccc2n1	mol34766	CC(CCN1CCOCC1)n1nc2ccccc2n1
6.19000005722046	QSARToolbox	1	0	C[C@@H](CCN1CCOCC1)n1[nH+]nc2ccccc21,C[C@@H](CC[NH+]1CCOCC1)n1nnc2ccccc21,C[C@@H](CCN1CCOCC1)n1n[nH+]c2ccccc21	C[C@@H](CCN1CCOCC1)n1nnc2ccccc21	mol34767	CC(CCN1CCOCC1)n1nnc2ccccc21
2.0	QSARToolbox	2	1	C[C@H](C[NH+](C)C)[NH+]=C(c1ccccc1O)c1ccccc1O	C[C@H](C[NH+](C)C)N=C(c1ccccc1O)c1ccccc1O,C[C@H](CN(C)C)[NH+]=C(c1ccccc1O)c1ccccc1O,C[C@H](C[NH+](C)C)[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol34768	CC(CN(C)C)N=C(c1ccccc1O)c1ccccc1O
6.03000020980835	QSARToolbox	0	-1	C[C@H](CN)OP(=O)(O)O,C[C@H](C[NH3+])OP(=O)([O-])O	C[C@H](C[NH3+])OP(=O)([O-])[O-],C[C@H](CN)OP(=O)([O-])O	mol34769	CC(CN)OP(=O)(O)O
5.07999992370606	QSARToolbox	1	0	C[C@@H](CN)c1cc([OH2+])no1,C[C@@H](CN)c1cc(O)[nH+]o1,C[C@@H](C[NH3+])c1cc(O)no1	C[C@@H](C[NH3+])c1cc([O-])no1,C[C@@H](CN)c1cc(O)no1	mol34770	CC(CN)c1cc(O)no1
9.71000003814697	QSARToolbox	0	-1	CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1O)CNC(=O)c1ccc[nH+]c1O	CC(C[N-]C(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O,CC(CNC(=O)c1cccnc1[O-])(CNC(=O)c1cccnc1[O-])CNC(=O)c1ccc[nH+]c1O	mol34771	CC(CNC(=O)c1cccnc1O)(CNC(=O)c1cccnc1O)CNC(=O)c1cccnc1O
5.84000015258789	QSARToolbox	0	-1	C[C@@H](C[NH2+]CC1CCCCC1)OP(=O)([O-])O,C[C@@H](CNCC1CCCCC1)OP(=O)(O)O	C[C@@H](CNCC1CCCCC1)OP(=O)([O-])O,C[C@@H](C[NH2+]CC1CCCCC1)OP(=O)([O-])[O-]	mol34772	CC(CNCC1CCCCC1)OP(=O)(O)O
8.81999969482422	QSARToolbox	1	0	C[C@@H](C[OH2+])NC(=O)CCN(C)C,C[C@@H](CO)NC(=O)CC[NH+](C)C,C[C@@H](CO)NC(=[OH+])CCN(C)C	C[C@@H](CO)NC(=O)CCN(C)C	mol34773	CC(CO)NC(=O)CCN(C)C
7.96000003814697	QSARToolbox	1	0	C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1	C[C@@H](C[O-])[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1,C[C@@H](CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2[N-]C(=O)C1	mol34774	CC(CO)[N+]1=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C1
9.06999969482422	QSARToolbox	1	0	C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1	C[C@@H](CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]C(=O)C1,C[C@@H](C[O-])[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1	mol34775	CC(CO)[N+]1=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)C1
4.3600001335144	QSARToolbox	0	-1	CC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	CC(COCC(=O)[O-])(COCC(=O)O)COCC(=O)O,CC(CO[CH-]C(=O)O)(COCC(=O)O)COCC(=O)O	mol34776	CC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
5.46000003814697	QSARToolbox	0	-1	CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	CC(COCCC(=O)[O-])(COCCC(=O)O)COCCC(=O)O	mol34777	CC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
2.50999999046326	QSARToolbox	0	-1	C[C@@H](C[S@+](O)C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)O,C[C@@H](C[S@+]([O-])C(C)(C)C(=O)O)C(=O)O	C[C@@H](C[S@+]([O-])C(C)(C)C(=O)O)C(=O)[O-],C[C@@H](C[S@+](O)C(C)(C)C(=O)[O-])C(=O)[O-],C[C@@H](C[S@+]([O-])C(C)(C)C(=O)[O-])C(=O)O	mol34778	CC(C[S+]([O-])C(C)(C)C(=O)O)C(=O)O
2.79999995231628	QSARToolbox	0	-1	C[C@H](C[S@@+](O)C[C@H](C)C(=O)O)C(=O)[O-],C[C@H](C[S@@+]([O-])C[C@H](C)C(=O)O)C(=O)O	C[C@H](C[S@@+](O)C[C@H](C)C(=O)[O-])C(=O)[O-],C[C@H](C[S@@+]([O-])C[C@H](C)C(=O)O)C(=O)[O-]	mol34779	CC(C[S+]([O-])CC(C)C(=O)O)C(=O)O
4.21000003814697	QSARToolbox	1	0	C[C@H](CS)c1cccc[nH+]1	C[C@H](CS)c1ccccn1,C[C@H](C[S-])c1cccc[nH+]1	mol34780	CC(CS)c1ccccn1
3.76999998092651	QSARToolbox	0	-1	C[C@H](CSC(C)(C)C(=O)O)C(=O)O	C[C@H](CSC(C)(C)C(=O)[O-])C(=O)O,C[C@H](CSC(C)(C)C(=O)O)C(=O)[O-]	mol34781	CC(CSC(C)(C)C(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	C[C@H](CSC[C@H](C)C(=O)O)C(=O)O	C[C@H](CSC[C@H](C)C(=O)[O-])C(=O)O	mol34782	CC(CSCC(C)C(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol34784	CC([N+](=O)[O-])([N+](=O)[O-])C(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
8.60000038146973	QSARToolbox	-1	-2	C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)[O-])[nH+]1,C[C@@H](C(=O)[O-])N(C)Cc1cccc(C[NH+](C)[C@@H](C)C(=O)[O-])n1,C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)O)n1	C[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C)C(=O)[O-])n1	mol34786	CC(C(=O)O)N(C)Cc1cccc(CN(C)C(C)C(=O)O)n1
6.01999998092651	QSARToolbox	-2	-3	C[C@H](C(=O)[O-])[NH+](CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)O	C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)[O-])[C@H](C)C(=O)O	mol34787	CC(C(=O)O)N(CC(=O)O)c1cc(F)ccc1OCCOc1ccc(F)cc1N(CC(=O)O)C(C)C(=O)O
6.59000015258789	QSARToolbox	-2	-3	C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])[NH+](CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)O,C[C@H](C(=O)O)N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O,C[C@H](C(=O)[O-])N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-]	C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1[NH+](CC(=O)[O-])[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])N(CC(=O)[O-])c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)[O-])[C@H](C)C(=O)O	mol34788	CC(C(=O)O)N(CC(=O)O)c1ccc(F)cc1OCCOc1cc(F)ccc1N(CC(=O)O)C(C)C(=O)O
1.88999998569489	QSARToolbox	2	1	C[C@H](C(=O)O)N(CC[NH+]([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+])[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CC[NH+]([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(=O)O,C[C@H](C(O)=[OH+])N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+]	C[C@H](C(=O)O)N(CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(O)=[OH+],C[C@H](C(=O)O)[NH+](CC[NH+]([C@@H](C)C(=O)[O-])[C@@H](C)C(=O)O)[C@@H](C)C(=O)O,C[C@H](C(=O)O)[NH+](CCN([C@@H](C)C(=O)O)[C@@H](C)C(=O)O)[C@@H](C)C(=O)O	mol34789	CC(C(=O)O)N(CCN(C(C)C(=O)O)C(C)C(=O)O)C(C)C(=O)O
6.03999996185303	QSARToolbox	0	-1	C[C@@](N)(c1ccccc1)P(=O)(O)O,C[C@@]([NH3+])(c1ccccc1)P(=O)([O-])O	C[C@@]([NH3+])(c1ccccc1)P(=O)([O-])[O-],C[C@@](N)(c1ccccc1)P(=O)([O-])O	mol34790	CC(N)(c1ccccc1)P(=O)(O)O
3.21000003814697	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])NCC(=O)NCC(=O)O,C[C@@H](N)C(=O)NCC(=[OH+])NCC(=O)O,C[C@@H](N)C(=O)NCC(=O)NCC(O)=[OH+],C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	C[C@@H](N)C(=O)NCC(=O)NCC(=O)O,C[C@@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol34792	CC(N)C(=O)NCC(=O)NCC(=O)O
4.63000011444092	QSARToolbox	1	0	Cc1c([OH2+])noc1[C@H](C)N,Cc1c(O)noc1[C@H](C)[NH3+],Cc1c(O)[nH+]oc1[C@H](C)N	Cc1c([O-])noc1[C@H](C)[NH3+],Cc1c(O)noc1[C@H](C)N	mol34794	Cc1c(O)noc1C(C)N
11.460000038147	QSARToolbox	0	-1	C[C@H](NC(=N)N[N+](=O)[O-])c1ccccc1	C[C@H](NC(=[N-])N[N+](=O)[O-])c1ccccc1,C[C@H](NC(=N)[N-][N+](=O)[O-])c1ccccc1,C[C@H]([N-]C(=N)N[N+](=O)[O-])c1ccccc1	mol28072	CC(NC(=N)N[N+](=O)[O-])c1ccccc1
11.46	AttenGpKa training set	0	-1	C[C@H](NC(=N)N[N+](=O)[O-])c1ccccc1	C[C@H](NC(=[N-])N[N+](=O)[O-])c1ccccc1,C[C@H](NC(=N)[N-][N+](=O)[O-])c1ccccc1,C[C@H]([N-]C(=N)N[N+](=O)[O-])c1ccccc1	mol28072	CC(NC(=N)N[N+](=O)[O-])c1ccccc1
6.90000009536743	QSARToolbox	-1	-2	C[C@H](NC(=O)C(C)(C)C)P(=O)([O-])O,C[C@H]([N-]C(=O)C(C)(C)C)P(=O)(O)O,C[C-](NC(=O)C(C)(C)C)P(=O)(O)O	C[C@H]([N-]C(=O)C(C)(C)C)P(=O)([O-])O,C[C-](NC(=O)C(C)(C)C)P(=O)([O-])O,C[C@H](NC(=O)C(C)(C)C)P(=O)([O-])[O-],C[C-]([N-]C(=O)C(C)(C)C)P(=O)(O)O	mol34795	CC(NC(=O)C(C)(C)C)P(=O)(O)O
3.63000011444092	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],CC(=O)[N-][C@@H](C)C(=O)N[C@@H](C)C(=O)O,CC(=O)N[C@@H](C)C(=O)[N-][C@@H](C)C(=O)O	mol34796	CC(=O)NC(C)C(=O)NC(C)C(=O)O
3.49000000953674	QSARToolbox	1	0	C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=[OH+])CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(O)=[OH+])c1ccccc1	C[C@H](NC(=O)CN(CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)O)c1ccccc1,C[C@H](NC(=O)C[NH+](CCN(CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)C[NH+](CC[NH+](CC(=O)[O-])CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1,C[C@H](NC(=O)CN(CC[NH+](CC(=O)O)CC(=O)N[C@H](C)c1ccccc1)CC(=O)[O-])c1ccccc1	mol34797	CC(NC(=O)CN(CCN(CC(=O)O)CC(=O)NC(C)c1ccccc1)CC(=O)O)c1ccccc1
1.79999995231628	QSARToolbox	2	1	CC(NC(=O)CN)(NC(=[OH+])C[NH3+])C(=O)O,CC(NC(=[OH+])CN)(NC(=[OH+])CN)C(=O)O,CC(NC(=O)CN)(NC(=[OH+])CN)C(O)=[OH+],CC(NC(=O)C[NH3+])(NC(=[OH+])CN)C(=O)O,CC(NC(=O)C[NH3+])(NC(=O)C[NH3+])C(=O)O,CC(NC(=O)CN)(NC(=O)C[NH3+])C(O)=[OH+]	CC(NC(=O)CN)(NC(=O)CN)C(O)=[OH+],CC(NC(=O)C[NH3+])(NC(=O)C[NH3+])C(=O)[O-],CC(NC(=O)CN)(NC(=[OH+])CN)C(=O)O,CC(NC(=O)CN)(NC(=O)C[NH3+])C(=O)O	mol34798	CC(NC(=O)CN)(NC(=O)CN)C(=O)O
3.50999999046326	QSARToolbox	0	-1	CC(=O)NCC(=O)N[C@@H](C)C(=O)O	CC(=O)[N-]CC(=O)N[C@@H](C)C(=O)O,CC(=O)NCC(=O)N[C@@H](C)C(=O)[O-],CC(=O)NCC(=O)[N-][C@@H](C)C(=O)O	mol34799	CC(=O)NCC(=O)NC(C)C(=O)O
9.73999977111816	QSARToolbox	-1	-2	C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O,C[C@@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)O	C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O	mol34800	CC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O
6.90000009536743	QSARToolbox	-1	-2	C[C-](NC(=O)c1ccccc1)P(=O)(O)O,C[C@@H]([N-]C(=O)c1ccccc1)P(=O)(O)O,C[C@@H](NC(=O)c1ccccc1)P(=O)([O-])O	C[C@@H](NC(=O)c1ccccc1)P(=O)([O-])[O-],C[C@@H]([N-]C(=O)c1ccccc1)P(=O)([O-])O,C[C-](NC(=O)c1ccccc1)P(=O)([O-])O,C[C-]([N-]C(=O)c1ccccc1)P(=O)(O)O	mol34801	CC(NC(=O)c1ccccc1)P(=O)(O)O
4.76000022888184	QSARToolbox	1	0	C[C@@H](NC(=[OH+])c1ccccc1)c1nc2ccccc2[nH]1,C[C@@H](NC(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1	C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34802	CC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
4.86999988555908	QSARToolbox	1	0	C[C@@H](NC(=[OH+])c1ccccc1)c1nc2ccccc2[nH]1,C[C@@H](NC(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1	C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34802	CC(NC(=O)c1ccccc1)c1nc2ccccc2[nH]1
2.97000002861023	QSARToolbox	1	0	C[C@@H](NC(=S)Nc1ccc[nH+]c1)C(C)(C)C,C[C@@H](NC(=[SH+])Nc1cccnc1)C(C)(C)C	C[C@@H](NC(=S)Nc1cccnc1)C(C)(C)C	mol34803	CC(NC(=S)Nc1cccnc1)C(C)(C)C
3.50999999046326	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)NCC(=O)O	CC(=O)[N-][C@@H](C)C(=O)NCC(=O)O,CC(=O)N[C@@H](C)C(=O)NCC(=O)[O-],CC(=O)N[C@@H](C)C(=O)[N-]CC(=O)O	mol34804	CC(=O)NC(C)C(=O)NCC(=O)O
6.80999994277954	QSARToolbox	-1	-2	CC(=O)N[C@@H](C)P(=O)([O-])O,CC(=O)N[C-](C)P(=O)(O)O,CC(=O)[N-][C@@H](C)P(=O)(O)O	CC(=O)N[C-](C)P(=O)([O-])O,CC(=O)N[C@@H](C)P(=O)([O-])[O-],CC(=O)[N-][C-](C)P(=O)(O)O,CC(=O)[N-][C@@H](C)P(=O)([O-])O	mol34805	CC(=O)NC(C)P(=O)(O)O
8.27999973297119	QSARToolbox	0	-1	C[C@@H](N[C@@H](O)c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H](O)c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)O,C[C@@H]([NH2+][C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-]	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)NCC(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)NCC(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)NCC(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)NCC(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)[N-]CC(=O)O	mol34806	CC(NC(O)c1ccncc1)C(=O)NCC(=O)O
10.0200004577637	QSARToolbox	-1	-2	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)O,C[C@@H](N[C@@H]([O-])c1cc[nH+]cc1)C(=O)[O-],C[C@@H](N[C@@H](O)c1ccncc1)C(=O)[O-],C[C@@H]([NH2+][C@@H]([O-])c1ccncc1)C(=O)[O-]	C[C@@H](N[C@@H]([O-])c1ccncc1)C(=O)[O-]	mol34807	CC(NC(O)c1ccncc1)C(=O)O
1.0900000333786	QSARToolbox	1	0	C[C@@H](NOC(C)(C)C)C(O)=[OH+],C[C@@H]([NH2+]OC(C)(C)C)C(=O)O	C[C@@H](NOC(C)(C)C)C(=O)O,C[C@@H]([NH2+]OC(C)(C)C)C(=O)[O-]	mol34808	CC(NOC(C)(C)C)C(=O)O
1.57000005245209	QSARToolbox	1	0	C[C@@H]([NH2+]OCc1ccccc1)C(=O)O,C[C@@H](NOCc1ccccc1)C(O)=[OH+]	C[C@@H](NOCc1ccccc1)C(=O)O,C[C@@H]([NH2+]OCc1ccccc1)C(=O)[O-]	mol34809	CC(NOCc1ccccc1)C(=O)O
4.78000020980835	QSARToolbox	1	0	C[C@@H](NS(=O)(=O)c1ccccc1)c1[nH]c2ccccc2[nH+]1,C[C@@H]([NH2+]S(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1	C[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1	mol34810	CC(NS(=O)(=O)c1ccccc1)c1nc2ccccc2[nH]1
8.88000011444092	QSARToolbox	0	-1	C[C@H](N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C	C[C@H]([N-]/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])[N-]c1cccc(C#N)c1)C(C)(C)C	mol34811	CC(N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C
2.27999997138977	QSARToolbox	2	1	C[C@H]([NH2+]/C(=C\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C,C[C@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])[NH2+]c1ccc[nH+]c1)C(C)(C)C	C[C@H](N/C(=C\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C,C[C@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C,C[C@H](N/C(=C\[N+](=O)[O-])Nc1ccc[nH+]c1)C(C)(C)C	mol34812	CC(N/C(=C\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C
2.70000004768372	QSARToolbox	2	1	C[C@H](N/C(=N\C#[NH+])Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(Nc1cccnc1)=[NH+]\C#[NH+])C(C)(C)C,C[C@H](N/C(Nc1ccc[nH+]c1)=[NH+]\C#N)C(C)(C)C	C[C@H](N/C(=N\C#N)Nc1ccc[nH+]c1)C(C)(C)C,C[C@H](N/C(=N\C#[NH+])Nc1cccnc1)C(C)(C)C,C[C@H](N/C(Nc1cccnc1)=[NH+]\C#N)C(C)(C)C	mol34813	CC(N/C(=N\C#N)Nc1cccnc1)C(C)(C)C
3.96000003814697	QSARToolbox	2	1	C[C@@H](N/C(=C\[N+](=O)[O-])[NH2+]c1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C	C[C@@H](N/C(=C\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C,C[C@@H](N/C(=C\[N+](=O)[O-])Nc1cc[nH+]cc1)C(C)(C)C,C[C@@H]([NH2+]/C(=C\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C	mol34814	CC(N/C(=C\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C
3.11999988555908	QSARToolbox	0	-1	C[C@H]([NH2+]c1ccccc1C(=O)O)C(=O)[O-],C[C@H]([NH2+]c1ccccc1C(=O)[O-])C(=O)O,C[C@H](Nc1ccccc1C(=O)O)C(=O)O	C[C@H]([N-]c1ccccc1C(=O)O)C(=O)O,C[C@H]([NH2+]c1ccccc1C(=O)[O-])C(=O)[O-],C[C@H](Nc1ccccc1C(=O)O)C(=O)[O-],C[C@H](Nc1ccccc1C(=O)[O-])C(=O)O	mol34815	CC(Nc1ccccc1C(=O)O)C(=O)O
2.89000010490417	QSARToolbox	0	-1	C[C@@](O)(C(=O)O)C(F)(F)F	C[C@@](O)(C(=O)[O-])C(F)(F)F,C[C@@]([O-])(C(=O)O)C(F)(F)F	mol34816	CC(O)(C(=O)O)C(F)(F)F
3.04999995231628	QSARToolbox	-1	-2	CC([O-])([P@@](=O)(O)c1ccccc1)[P@@](=O)(O)c1ccccc1,CC(O)([P@@](=O)([O-])c1ccccc1)[P@@](=O)(O)c1ccccc1	CC([O-])([P@@](=O)([O-])c1ccccc1)[P@@](=O)(O)c1ccccc1,CC(O)([P@@](=O)([O-])c1ccccc1)[P@@](=O)([O-])c1ccccc1	mol34817	CC(O)(P(=O)(O)c1ccccc1)P(=O)(O)c1ccccc1
2.80999994277954	QSARToolbox	0	-1	CC(O)=C(C)[N+](=O)[O-]	CC([O-])=C(C)[N+](=O)[O-]	mol34818	CC(O)=C(C)[N+](=O)[O-]
3.54999995231628	QSARToolbox	0	-1	C[C@@H](O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	C[C@@H]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol34819	CC(O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
4.28999996185303	QSARToolbox	1	0	C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H]([OH2+])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,C[C@@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,C[C@@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1	mol34820	CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
5.5	QSARToolbox	0	-1	C=C[C](O)OC[C@H](C)O	C=C[C](O)OC[C@H](C)[O-]	mol34821	C=C[C](O)OCC(C)O
3.72000002861023	QSARToolbox	0	-1	CC(=O)O[C@H](C)C#C/C=C\C(=O)O	CC(=O)O[C@H](C)C#C/C=C\C(=O)[O-]	mol34822	CC(=O)OC(C)C#C/C=C\C(=O)O
4.53000020980835	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccc(C)cc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccc(C)cc2C(=O)[O-])cc1	mol34823	Cc1ccc(C(C)Oc2ccc(C)cc2C(=O)O)cc1
4.17000007629395	QSARToolbox	0	-1	Cc1ccc(O[C@@H](C)c2ccccc2)c(C(=O)O)c1	Cc1ccc(O[C@@H](C)c2ccccc2)c(C(=O)[O-])c1	mol34824	Cc1ccc(OC(C)c2ccccc2)c(C(=O)O)c1
3.78999996185303	QSARToolbox	0	-1	Cc1ccc([C@@H](C)Oc2ccc(Cl)cc2C(=O)O)cc1	Cc1ccc([C@@H](C)Oc2ccc(Cl)cc2C(=O)[O-])cc1	mol34825	Cc1ccc(C(C)Oc2ccc(Cl)cc2C(=O)O)cc1
3.40000009536743	QSARToolbox	0	-1	C[C@@H](Oc1ccc(Cl)cc1C(=O)O)c1ccccc1	C[C@@H](Oc1ccc(Cl)cc1C(=O)[O-])c1ccccc1	mol34826	CC(Oc1ccc(Cl)cc1C(=O)O)c1ccccc1
3.35999989509583	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol34827	Cc1ccc(C(C)Oc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
2.92000007629395	QSARToolbox	0	-1	C[C@H](Oc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1	C[C@H](Oc1ccc([N+](=O)[O-])cc1C(=O)[O-])c1ccccc1	mol34828	CC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1
4.11999988555908	QSARToolbox	0	-1	Cc1ccc([C@H](C)Oc2ccccc2C(=O)O)cc1	Cc1ccc([C@H](C)Oc2ccccc2C(=O)[O-])cc1	mol34829	Cc1ccc(C(C)Oc2ccccc2C(=O)O)cc1
5.0	QSARToolbox	1	0	COc1ccc2[nH]cc(C[C@H](N)C(O)=[OH+])c2c1,COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)O)c2c1	COc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c2c1,COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1	mol34830	COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
6.6100001335144	QSARToolbox	1	0	COc1ccc2c(C)[nH+]c(C)cc2c1	COc1ccc2c(C)nc(C)cc2c1	mol34831	COc1ccc2c(C)nc(C)cc2c1
1.0	QSARToolbox	1	0	COc1ccc2c(ccc[n+]2O)c1	COc1ccc2c(ccc[n+]2[O-])c1	mol34832	COc1ccc2c(ccc[n+]2[O-])c1
6.19999980926514	QSARToolbox	1	0	COc1ccc2c(N(C)C)nc(-c3ccccc3)[nH+]c2c1,COc1ccc2c([NH+](C)C)nc(-c3ccccc3)nc2c1,COc1ccc2c(N(C)C)[nH+]c(-c3ccccc3)nc2c1	COc1ccc2c(N(C)C)nc(-c3ccccc3)nc2c1	mol26331	COc1ccc2c(N(C)C)nc(-c3ccccc3)nc2c1
6.05999994277954	QSARToolbox	1	0	COc1ccc2cc(C)[nH+]c(C)c2c1	COc1ccc2cc(C)nc(C)c2c1	mol34833	COc1ccc2cc(C)nc(C)c2c1
6.6100001335144	QSARToolbox	1	0	COc1ccc2[nH+]c(-c3ccccc3)nc(N(C)C)c2c1,COc1ccc2nc(-c3ccccc3)[nH+]c(N(C)C)c2c1,COc1ccc2nc(-c3ccccc3)nc([NH+](C)C)c2c1	COc1ccc2nc(-c3ccccc3)nc(N(C)C)c2c1	mol26330	COc1ccc2nc(-c3ccccc3)nc(N(C)C)c2c1
4.07999992370606	QSARToolbox	1	0	COc1ccc2[nH+]c3ccccc3c(Cl)c2c1	COc1ccc2nc3ccccc3c(Cl)c2c1	mol34834	COc1ccc2nc3ccccc3c(Cl)c2c1
4.42999982833862	QSARToolbox	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	mol34835	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
8.90999984741211	QSARToolbox	1	0	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC,COc1cccc(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC	mol34836	COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC
6.0	QSARToolbox	-1	-2	COc1cccc(C(=O)Nc2nnn[nH]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[nH]2)c1O,COc1cccc(C(=O)Nc2nnn[n-]2)c1O	COc1cccc(C(=O)Nc2nnn[n-]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[nH]2)c1[O-],COc1cccc(C(=O)[N-]c2nnn[n-]2)c1O	mol34837	COc1cccc(C(=O)Nc2nnn[nH]2)c1O
9.80000019073486	QSARToolbox	0	-1	COc1cccc(NC(=N)N[N+](=O)[O-])c1	COc1cccc(NC(=N)[N-][N+](=O)[O-])c1,COc1cccc(NC(=[N-])N[N+](=O)[O-])c1,COc1cccc([N-]C(=N)N[N+](=O)[O-])c1	mol28075	COc1cccc(NC(=N)N[N+](=O)[O-])c1
9.8	AttenGpKa training set	0	-1	COc1cccc(NC(=N)N[N+](=O)[O-])c1	COc1cccc(NC(=N)[N-][N+](=O)[O-])c1,COc1cccc(NC(=[N-])N[N+](=O)[O-])c1,COc1cccc([N-]C(=N)N[N+](=O)[O-])c1	mol28075	COc1cccc(NC(=N)N[N+](=O)[O-])c1
10.3800001144409	QSARToolbox	-1	-2	COc1cccc(NC(=O)C(=NO)C(C)=N[O-])c1,COc1cccc([N-]C(=O)C(=NO)C(C)=NO)c1,COc1cccc(NC(=O)C(=N[O-])C(C)=NO)c1	COc1cccc([N-]C(=O)C(=NO)C(C)=N[O-])c1,COc1cccc(NC(=O)C(=N[O-])C(C)=N[O-])c1,COc1cccc([N-]C(=O)C(=N[O-])C(C)=NO)c1	mol34838	COc1cccc(NC(=O)C(=NO)C(C)=NO)c1
0.600000023841858	QSARToolbox	0	-1	COc1cccc([NH2+]CS(=O)(=O)[O-])c1,COc1cccc(NCS(=O)(=O)O)c1	COc1cccc(NCS(=O)(=O)[O-])c1	mol34840	COc1cccc(NCS(=O)(=O)O)c1
10.539999961853	QSARToolbox	0	-1	COc1cccc(NN=C(C(C)=O)C(C)=O)c1	COc1cccc([N-]N=C(C(C)=O)C(C)=O)c1,[CH2-]C(=O)C(=NNc1cccc(OC)c1)C(C)=O	mol34841	COc1cccc(NN=C(C(C)=O)C(C)=O)c1
5.80200004577637	QSARToolbox	0	-1	COc1cccc(Nc2nnn[nH]2)c1	COc1cccc(Nc2nnn[n-]2)c1,COc1cccc([N-]c2nnn[nH]2)c1	mol25938	COc1cccc(Nc2nnn[nH]2)c1
8.46000003814697	QSARToolbox	0	-1	COc1cccc(O)c1C(=O)Oc1ccccc1	COc1cccc([O-])c1C(=O)Oc1ccccc1	mol30787	COc1cccc(O)c1C(=O)Oc1ccccc1
8.46	AttenGpKa training set	0	-1	COc1cccc(O)c1C(=O)Oc1ccccc1	COc1cccc([O-])c1C(=O)Oc1ccccc1	mol30787	COc1cccc(O)c1C(=O)Oc1ccccc1
1.97000002861023	QSARToolbox	0	-1	COc1cccc(/C=C/C(=O)C(=O)O)c1	COc1cccc(/C=C/C(=O)C(=O)[O-])c1	mol34842	COc1cccc(/C=C/C(=O)C(=O)O)c1
4.28000020980835	QSARToolbox	0	-1	COc1cccc([C@@H](O)[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	COc1cccc([C@@H]([O-])[C@H](C(=O)O)c2ccc(-c3ccccc3)cc2)c1,COc1cccc([C@@H](O)[C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)c1,COc1cccc([C@@H](O)[C-](C(=O)O)c2ccc(-c3ccccc3)cc2)c1	mol34843	COc1cccc(C(O)C(C(=O)O)c2ccc(-c3ccccc3)cc2)c1
11.9300003051758	QSARToolbox	0	-1	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1	COc1cccc(C2=NCC(=O)[N-]c3ccc(Cl)cc32)c1	mol34844	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
3.28999996185303	QSARToolbox	1	0	COc1cccc(C2=NCC(=[OH+])Nc3ccc(Cl)cc32)c1,COc1cccc(C2=[NH+]CC(=O)Nc3ccc(Cl)cc32)c1	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1	mol34844	COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1
10.3900003433228	QSARToolbox	-1	-2	COc1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	COc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol34845	COc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
4.65000009536743	QSARToolbox	0	-1	COc1cccc([Se@@](=O)O)c1	COc1cccc([Se@@](=O)[O-])c1	mol34846	COc1cccc([Se](=O)O)c1
7.44999980926514	QSARToolbox	-1	-2	COc1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,COc1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	COc1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol34847	COc1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
0.930000007152557	QSARToolbox	1	0	COc1cccc(C#CC2CCCC2)[nH+]1	COc1cccc(C#CC2CCCC2)n1	mol34848	COc1cccc(C#CC2CCCC2)n1
6.17000007629395	QSARToolbox	0	-1	COc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	COc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21	mol34849	COc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
6.03000020980835	QSARToolbox	1	0	COc1cccc2c(C)[nH+]c(C)cc12	COc1cccc2c(C)nc(C)cc12	mol34850	COc1cccc2c(C)nc(C)cc12
4.17000007629395	QSARToolbox	1	0	COc1cccc2c(Cl)c3ccccc3[nH+]c12	COc1cccc2c(Cl)c3ccccc3nc12	mol34851	COc1cccc2c(Cl)c3ccccc3nc12
5.15999984741211	QSARToolbox	1	0	COc1cccc2c([NH3+])nc(-c3ccccc3)nc12,COc1cccc2c(N)[nH+]c(-c3ccccc3)nc12,COc1cccc2c(N)nc(-c3ccccc3)[nH+]c12	COc1cccc2c(N)nc(-c3ccccc3)nc12	mol26306	COc1cccc2c(N)nc(-c3ccccc3)nc12
4.90999984741211	QSARToolbox	1	0	COc1cccc2c(-c3ccccc3)[nH+]c(C)cc12	COc1cccc2c(-c3ccccc3)nc(C)cc12	mol34852	COc1cccc2c(-c3ccccc3)nc(C)cc12
5.92999982833862	QSARToolbox	1	0	COc1cccc2c(N(C)C)[nH+]c(-c3ccccc3)nc12,COc1cccc2c([NH+](C)C)nc(-c3ccccc3)nc12,COc1cccc2c(N(C)C)nc(-c3ccccc3)[nH+]c12	COc1cccc2c(N(C)C)nc(-c3ccccc3)nc12	mol26332	COc1cccc2c(N(C)C)nc(-c3ccccc3)nc12
6.63000011444092	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1OC,COc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1OC	mol34853	COc1ccccc1C(=NCCCCN(C)C)c1ccccc1OC
5.8899998664856	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1OC,COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1OC	mol34854	COc1ccccc1C(=NCCCN(C)C)c1ccccc1OC
4.38000011444092	QSARToolbox	2	1	COc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1OC	COc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1OC,COc1ccccc1C(=NCC[NH+](C)C)c1ccccc1OC	mol34855	COc1ccccc1C(=NCCN(C)C)c1ccccc1OC
7.82000017166138	QSARToolbox	0	-1	COc1ccccc1C(=O)N(C)c1nnn[nH]1	COc1ccccc1C(=O)N(C)c1nnn[n-]1	mol34856	COc1ccccc1C(=O)N(C)c1nnn[nH]1
6.01000022888184	QSARToolbox	1	0	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=[OH+])c1ccccc1OC,COc1ccccc1C(=O)NCC[NH+](CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC	mol34858	COc1ccccc1C(=O)NCCN(CCNC(=O)c1ccccc1OC)CCNC(=O)c1ccccc1OC
5.09000015258789	QSARToolbox	0	-1	COc1ccccc1C(=O)Nc1nnn[nH]1	COc1ccccc1C(=O)[N-]c1nnn[nH]1,COc1ccccc1C(=O)Nc1nnn[n-]1	mol34859	COc1ccccc1C(=O)Nc1nnn[nH]1
4.19000005722046	QSARToolbox	0	-1	COc1ccccc1[C@H](O)[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	COc1ccccc1[C@H](O)[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1,COc1ccccc1[C@H](O)[C-](C(=O)O)c1ccc(-c2ccccc2)cc1,COc1ccccc1[C@H]([O-])[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	mol34860	COc1ccccc1C(O)C(C(=O)O)c1ccc(-c2ccccc2)cc1
12.0500001907349	QSARToolbox	0	-1	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	COc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol34861	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
3.66000008583069	QSARToolbox	1	0	COc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21,COc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol34861	COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
11.3500003814697	QSARToolbox	0	-1	COc1ccccc1/C=C/C=N\O	COc1ccccc1/C=C/C=N\[O-]	mol34862	COc1ccccc1C=C/C=N\O
10.789999961853	QSARToolbox	0	-1	COc1ccccc1/C=C/C=N/O	COc1ccccc1/C=C/C=N/[O-]	mol34863	COc1ccccc1C=C/C=N/O
4.19999980926514	QSARToolbox	0	-1	COc1ccccc1N(CCC(=O)O)CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
7.57999992370606	QSARToolbox	-1	-2	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	COc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
3.15000009536743	QSARToolbox	0	-1	COc1ccccc1N(CCC(=O)O)CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O	COc1ccccc1N(CCC(=O)[O-])CCC(=O)O,COc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol34864	COc1ccccc1N(CCC(=O)O)CCC(=O)O
10.0799999237061	QSARToolbox	-1	-2	COc1ccccc1NC(=O)C(=NO)C(C)=N[O-],COc1ccccc1[N-]C(=O)C(=NO)C(C)=NO,COc1ccccc1NC(=O)C(=N[O-])C(C)=NO	COc1ccccc1NC(=O)C(=N[O-])C(C)=N[O-],COc1ccccc1[N-]C(=O)C(=N[O-])C(C)=NO,COc1ccccc1[N-]C(=O)C(=NO)C(C)=N[O-]	mol34865	COc1ccccc1NC(=O)C(=NO)C(C)=NO
3.5699999332428	QSARToolbox	0	-1	COc1ccccc1NC(=O)c1ccccc1C(=O)O	COc1ccccc1[N-]C(=O)c1ccccc1C(=O)O,COc1ccccc1NC(=O)c1ccccc1C(=O)[O-]	mol34866	COc1ccccc1NC(=O)c1ccccc1C(=O)O
5.51999998092651	QSARToolbox	1	0	COc1ccccc1[NH2+]CCS	COc1ccccc1[NH2+]CC[S-],COc1ccccc1NCCS	mol34867	COc1ccccc1NCCS
5.78900003433228	QSARToolbox	0	-1	COc1ccccc1Nc1nnn[nH]1	COc1ccccc1[N-]c1nnn[nH]1,COc1ccccc1Nc1nnn[n-]1	mol25939	COc1ccccc1Nc1nnn[nH]1
11.5100002288818	QSARToolbox	0	-1	COc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O	COc1ccccc1/C=C1\[N-]C(=O)N(c2ccccc2)C1=O	mol34868	COc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O
8.69999980926514	QSARToolbox	0	-1	COc1ccccc1/C=N/NC(=N)N[N+](=O)[O-]	COc1ccccc1/C=N/NC(=[N-])N[N+](=O)[O-],COc1ccccc1/C=N/NC(=N)[N-][N+](=O)[O-],COc1ccccc1/C=N/[N-]C(=N)N[N+](=O)[O-]	mol34869	COc1ccccc1/C=N/NC(=N)N[N+](=O)[O-]
2.90000009536743	QSARToolbox	1	0	COc1ccc[nH+]c1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2,COc1cccnc1C(=[OH+])N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	COc1cccnc1C(=O)N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol34870	COc1cccnc1C(=O)NC12CC3CC(CC(C3)C1)C2
3.0	QSARToolbox	1	0	COc1cccnc1C(=[OH+])NCC(C)C,COc1ccc[nH+]c1C(=O)NCC(C)C	COc1cccnc1C(=O)NCC(C)C	mol34871	COc1cccnc1C(=O)NCC(C)C
2.54999995231628	QSARToolbox	1	0	COc1cccnc1C(=[OH+])Nc1c(C)cccc1C,COc1ccc[nH+]c1C(=O)Nc1c(C)cccc1C	COc1cccnc1C(=O)Nc1c(C)cccc1C	mol34872	COc1cccnc1C(=O)Nc1c(C)cccc1C
2.40000009536743	QSARToolbox	1	0	COc1cccnc1C(=[OH+])Nc1c(C(C)C)cccc1C(C)C,COc1ccc[nH+]c1C(=O)Nc1c(C(C)C)cccc1C(C)C	COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C	mol34873	COc1cccnc1C(=O)Nc1c(C(C)C)cccc1C(C)C
2.59999990463257	QSARToolbox	1	0	COc1ccc[nH+]c1C(=O)Nc1ccccc1,COc1cccnc1C(=[OH+])Nc1ccccc1	COc1cccnc1C(=O)Nc1ccccc1	mol34874	COc1cccnc1C(=O)Nc1ccccc1
3.0	QSARToolbox	1	0	COc1ccc[nH+]c1C(N)=O,COc1cccnc1C(N)=[OH+]	COc1cccnc1C(N)=O	mol34875	COc1cccnc1C(N)=O
1.63999998569489	QSARToolbox	1	0	COc1cnc2c[nH+]cnc2n1,COc1cnc2cncnc2[nH+]1,COc1c[nH+]c2cncnc2n1,COc1cnc2cnc[nH+]c2n1	COc1cnc2cncnc2n1	mol4826	COc1cnc2cncnc2n1
1.86000001430511	QSARToolbox	2	1	COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1,COc1c[nH+]cc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc([NH2+]/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	mol34876	COc1cncc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1
8.25	QSARToolbox	1	0	COc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,COc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,COc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,COc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29648	COc1nc(N)c(C(=O)NC(=N)N)nc1Cl
2.00999999046326	QSARToolbox	1	0	COc1nc(N)cc(N)c1C#[NH+],COc1[nH+]c(N)cc(N)c1C#N,COc1nc([NH3+])cc(N)c1C#N,COc1nc(N)cc([NH3+])c1C#N	COc1nc(N)cc(N)c1C#N	mol34877	COc1nc(N)cc(N)c1C#N
7.6399998664856	QSARToolbox	0	-1	COc1nc(N2N=C(C)CC2=O)nc(C)c1C	COc1nc(-n2nc(C)[cH-]c2=O)nc(C)c1C	mol34878	COc1nc(N2N=C(C)CC2=O)nc(C)c1C
5.23000001907349	QSARToolbox	1	0	COc1[nH+]cnc2c1N=C(N)C(C)(C)S2,COc1ncnc2c1[NH+]=C(N)C(C)(C)S2,COc1nc[nH+]c2c1N=C(N)C(C)(C)S2	COc1ncnc2c1N=C(N)C(C)(C)S2	mol34879	COc1ncnc2c1N=C(N)C(C)(C)S2
2.50999999046326	QSARToolbox	1	0	COc1[nH+]onc1N,COc1no[nH+]c1N,COc1nonc1[NH3+]	COc1nonc1N	mol34880	COc1nonc1N
8.90999984741211	QSARToolbox	0	-1	C[P@](=O)([O-])C[NH2+]CCC[NH2+]C[P@@](C)(=O)[O-],C[P@](=O)([O-])CNCCC[NH2+]C[P@@](C)(=O)O,C[P@](=O)(O)CNCCCNC[P@@](C)(=O)O,C[P@](=O)([O-])C[NH2+]CCCNC[P@@](C)(=O)O	C[P@](=O)([O-])CNCCCNC[P@@](C)(=O)O,C[P@](=O)([O-])CNCCC[NH2+]C[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)CNCCCNC[P@@](C)(=O)O,C[P@](=O)(O)[CH-]NCCCNC[P@@](C)(=O)O	mol34882	CP(=O)(O)CNCCCNCP(C)(=O)O
2.39000010490417	QSARToolbox	0	-1	C[P@](=O)(O)c1ccc(Cl)cc1	[CH2-][P@](=O)(O)c1ccc(Cl)cc1,C[P@](=O)([O-])c1ccc(Cl)cc1	mol34883	CP(=O)(O)c1ccc(Cl)cc1
10.460000038147	QSARToolbox	0	-1	CS(=O)(=O)[C@H]1CCCCC1=O	CS(=O)(=O)[C-]1CCCCC1=O,CS(=O)(=O)[C@H]1CCC[CH-]C1=O	mol34884	CS(=O)(=O)C1CCCCC1=O
4.13000011444092	QSARToolbox	0	-1	CS(=O)(=O)Cc1ccc(C(=O)O)cc1	CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1	mol22942	CS(=O)(=O)Cc1ccc(C(=O)O)cc1
4.13	AttenGpKa training set	0	-1	CS(=O)(=O)Cc1ccc(C(=O)O)cc1	CS(=O)(=O)Cc1ccc(C(=O)[O-])cc1	mol22942	CS(=O)(=O)Cc1ccc(C(=O)O)cc1
4.09000015258789	QSARToolbox	0	-1	CS(=O)(=O)Cc1cccc(C(=O)O)c1	CS(=O)(=O)Cc1cccc(C(=O)[O-])c1	mol22943	CS(=O)(=O)Cc1cccc(C(=O)O)c1
4.09	AttenGpKa training set	0	-1	CS(=O)(=O)Cc1cccc(C(=O)O)c1	CS(=O)(=O)Cc1cccc(C(=O)[O-])c1	mol22943	CS(=O)(=O)Cc1cccc(C(=O)O)c1
3.52999997138977	QSARToolbox	0	-1	CS(=O)(=O)c1cc(C(=O)O)cs1	CS(=O)(=O)c1cc(C(=O)[O-])cs1	mol34885	CS(=O)(=O)c1cc(C(=O)O)cs1
3.78999996185303	QSARToolbox	0	-1	CS(=O)(=O)c1ccc(N[N+](=O)[O-])cc1	CS(=O)(=O)c1ccc([N-][N+](=O)[O-])cc1	mol23928	CS(=O)(=O)c1ccc(N[N+](=O)[O-])cc1
10.8800001144409	QSARToolbox	-1	-2	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	CS(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
2.29	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
11.345	AttenGpKa training set	-1	-2	CS(=O)(=O)c1ccc([O-])c(C(=O)O)c1,CS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	CS(=O)(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22955	CS(=O)(=O)c1ccc(O)c(C(=O)O)c1
2.86999988555908	QSARToolbox	0	-1	CS(=O)(=O)c1csc(C(=O)O)c1	CS(=O)(=O)c1csc(C(=O)[O-])c1	mol34886	CS(=O)(=O)c1csc(C(=O)O)c1
3.94000005722046	QSARToolbox	0	-1	C[C@@H](Oc1ccccc1C(=O)O)c1ccccc1	C[C@@H](Oc1ccccc1C(=O)[O-])c1ccccc1	mol34888	CC(Oc1ccccc1C(=O)O)c1ccccc1
2.44000005722046	QSARToolbox	0	-1	C[C@H](SC#N)C(=O)O	C[C@H](SC#N)C(=O)[O-]	mol22247	CC(SC#N)C(=O)O
2.44	AttenGpKa training set	0	-1	C[C@H](SC#N)C(=O)O	C[C@H](SC#N)C(=O)[O-]	mol22247	CC(SC#N)C(=O)O
3.0	QSARToolbox	0	-1	C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)O)C(=O)O	C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)O)C(=O)[O-],C[C@H](S[C@](C)(S[C@H](C)C(=O)O)C(=O)[O-])C(=O)O	mol34889	CC(SC(C)(SC(C)C(=O)O)C(=O)O)C(=O)O
2.44000005722046	QSARToolbox	0	-1	C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)O)C(=O)O	C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)O)C(=O)[O-],C[C@H](S[C@@H](S[C@H](C)C(=O)O)C(=O)[O-])C(=O)O	mol34890	CC(SC(SC(C)C(=O)O)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H](SCCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCCS[C@H](C)C(=O)[O-])C(=O)O	mol34891	CC(SCCSC(C)C(=O)O)C(=O)O
4.40999984741211	QSARToolbox	0	-1	C[C@H](SCCS[C@H](C)C(=O)O)C(=O)O	C[C@H](SCCS[C@H](C)C(=O)[O-])C(=O)O	mol34891	CC(SCCSC(C)C(=O)O)C(=O)O
5.32999992370606	QSARToolbox	1	0	C[C@H](SSc1[nH]cc[nH+]1)c1ccccc1	C[C@H](SSc1ncc[nH]1)c1ccccc1	mol34892	CC(SSc1ncc[nH]1)c1ccccc1
5.5	QSARToolbox	-1	-2	CC(=C(C(=O)O)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)c1ccccc1,CC(=C(C(=O)[O-])C(C(=O)O)=C(c1ccccc1)c1ccccc1)c1ccccc1	CC(=C(C(=O)[O-])C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)c1ccccc1	mol34895	CC(=C(C(=O)O)C(C(=O)O)=C(c1ccccc1)c1ccccc1)c1ccccc1
6.96999979019165	QSARToolbox	0	-1	CC1(Br)C(=O)NC(=O)NC1=O	CC1(Br)C(=O)[N-]C(=O)NC1=O	mol34897	CC1(Br)C(=O)NC(=O)NC1=O
6.34999990463257	QSARToolbox	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(=O)c2ccccc2)C1=O	mol34898	CC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O
7.90000009536743	QSARToolbox	0	-1	CC1(C)C(=O)NC(=O)[C@@]12CCC(=O)O2	CC1(C)C(=O)[N-]C(=O)[C@@]12CCC(=O)O2	mol11053	CC1(C)C(=O)NC(=O)C12CCC(=O)O2
3.80134010314941	QSARToolbox	0	-1	CC1(C)CC(C)(C)[C@H](C(=O)O)C1=O	CC1(C)CC(C)(C)[C-](C(=O)O)C1=O,CC1(C)CC(C)(C)[C@H](C(=O)[O-])C1=O	mol34899	CC1(C)CC(C)(C)C(C(=O)O)C1=O
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3.20000004768372	QSARToolbox	1	0	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCC[NH+](CC(=O)O)CCN(CC(=O)O)C1	mol34902	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1
3.96000003814697	QSARToolbox	1	0	CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1(C)C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1(C)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CC1(C)CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1	mol34903	CC1(C)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
10.7799997329712	QSARToolbox	-1	-2	CC1(C)C[N-]S(=O)(=O)NC1	CC1(C)C[N-]S(=O)(=O)[N-]C1	mol28310	CC1(C)CNS(=O)(=O)NC1
10.78	AttenGpKa training set	-1	-2	CC1(C)C[N-]S(=O)(=O)NC1	CC1(C)C[N-]S(=O)(=O)[N-]C1	mol28310	CC1(C)CNS(=O)(=O)NC1
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@@H]1C(=O)O,CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)[O-]	mol34904	CC1(C)C[C@](C)(C(=O)O)C[C@@H]1C(=O)O
4.38000011444092	QSARToolbox	-1	-2	CC1(C)C[C@](C)(C(=O)O)C[C@H]1C(=O)[O-],CC1(C)C[C@](C)(C(=O)[O-])C[C@H]1C(=O)O	CC1(C)C[C@](C)(C(=O)[O-])C[C@H]1C(=O)[O-]	mol34905	CC1(C)C[C@](C)(C(=O)O)C[C@H]1C(=O)O
3.29999995231628	QSARToolbox	3	2	CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)[NH+]1[O]	CC1(C)C[C@H](N)[C@@H]([NH3+])C(C)(C)[NH+]1[O],CC1(C)C[C@H]([NH3+])[C@@H](N)C(C)(C)[NH+]1[O],CC1(C)C[C@H]([NH3+])[C@@H]([NH3+])C(C)(C)N1[O]	mol34906	CC1(C)C[C@H](N)[C@@H](N)C(C)(C)N1[O]
4.38000011444092	QSARToolbox	-1	-2	CC1(C)C[C@@](C)(C(=O)O)C[C@@H]1C(=O)[O-],CC1(C)C[C@@](C)(C(=O)[O-])C[C@@H]1C(=O)O	CC1(C)C[C@@](C)(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol34907	CC1(C)C[C@@](C)(C(=O)O)C[C@@H]1C(=O)O
4.30999994277954	QSARToolbox	0	-1	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)O	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)[O-],CC1(C)C[C@@](C)(C(=O)[O-])C[C@H]1C(=O)O	mol34908	CC1(C)C[C@@](C)(C(=O)O)C[C@H]1C(=O)O
4.65999984741211	QSARToolbox	1	0	CC1(C)N=C(C(=[OH+])CC(=O)C(F)(F)F)C(C)(C)N1[O],CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O],CC1(C)N=C(C(=O)CC(=[OH+])C(F)(F)F)C(C)(C)N1[O]	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]	mol34909	CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]
9.35999965667725	QSARToolbox	0	-1	CC1(C)N=C(C=N[O-])C(C)(C)[NH+]1[O],CC1(C)N=C(C=NO)C(C)(C)N1[O],CC1(C)[NH+]=C(C=N[O-])C(C)(C)N1[O]	CC1(C)N=C(C=N[O-])C(C)(C)N1[O]	mol34910	CC1(C)N=C(C=NO)C(C)(C)N1[O]
10.1999998092651	QSARToolbox	1	0	CC1(C)N=C(N2CCNC2=[NH+]C2CCCCC2)C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]	CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]	mol34911	CC1(C)N=C(N2CCNC2=NC2CCCCC2)C(C)(C)N1[O]
2.8199999332428	QSARToolbox	2	1	CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=[SH+])C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=[SH+])C(C)(C)[NH+]1[O]	CC1(C)N=C(N2CCNC2=S)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(N2CCNC2=S)C(C)(C)N1[O],CC1(C)N=C(N2CCNC2=[SH+])C(C)(C)N1[O]	mol34912	CC1(C)N=C(N2CCNC2=S)C(C)(C)N1[O]
5.05999994277954	QSARToolbox	2	1	CC1(C)[NH+]=C(NCCC#N)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(NCCC#[NH+])C(C)(C)N1[O],CC1(C)N=C(NCCC#[NH+])C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCCC#N)C(C)(C)N1[O],CC1(C)N=C(NCCC#N)C(C)(C)[NH+]1[O],CC1(C)N=C(NCCC#[NH+])C(C)(C)N1[O]	mol34913	CC1(C)N=C(NCCC#N)C(C)(C)N1[O]
4.1100001335144	QSARToolbox	3	2	CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCCN)C(C)(C)[NH+]1[O],CC1(C)[NH+]=C(NCC[NH3+])C(C)(C)N1[O],CC1(C)N=C(NCC[NH3+])C(C)(C)[NH+]1[O]	mol34914	CC1(C)N=C(NCCN)C(C)(C)N1[O]
5.46999979019165	QSARToolbox	2	1	""	""	mol34915	CC1(C)N=C(NCCN=[N+]=[N-])C(C)(C)N1[O]
2.05999994277954	QSARToolbox	2	1	CC1(C)[NH2+]C(C)(C)[N+](O)=C1c1ccccc1	CC1(C)[NH2+]C(C)(C)[N+]([O-])=C1c1ccccc1,CC1(C)NC(C)(C)[N+](O)=C1c1ccccc1	mol34916	CC1(C)NC(C)(C)[N+]([O-])=C1c1ccccc1
1.05999994277954	QSARToolbox	0	-1	CC1(C)OC(=O)C(=C(O)c2ccccc2)C(=O)O1	CC1(C)OC(=O)C(=C([O-])c2ccccc2)C(=O)O1	mol34917	CC1(C)OC(=O)C(=C(O)c2ccccc2)C(=O)O1
4.40000009536743	QSARToolbox	0	-1	CC1(C)OC(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1	CC1(C)OC(=O)[C-](CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1	mol34918	CC1(C)OC(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)O1
10.8400001525879	QSARToolbox	0	-1	CC1(C)OC(=O)[C@@H]([C@H](c2ccc([N+](=O)[O-])cc2)N2CCCCC2)[C@H](O)O1	CC1(C)OC(=O)[C@@H]([C@H](c2ccc([N+](=O)[O-])cc2)N2CCCCC2)[C@H]([O-])O1	mol34919	CC1(C)OC(=O)C(C(c2ccc([N+](=O)[O-])cc2)N2CCCCC2)C(O)O1
11.1599998474121	QSARToolbox	0	-1	CC1(C)OC(=O)[C@H]([C@@H](c2cccc(Cl)c2)N2CCCCC2)[C@@H](O)O1	CC1(C)OC(=O)[C@H]([C@@H](c2cccc(Cl)c2)N2CCCCC2)[C@@H]([O-])O1	mol34920	CC1(C)OC(=O)C(C(c2cccc(Cl)c2)N2CCCCC2)C(O)O1
2.55999994277954	QSARToolbox	1	0	CC1(C)OCCN1C(=O)c1ccc[nH+]c1	CC1(C)OCCN1C(=O)c1cccnc1	mol25115	CC1(C)OCCN1C(=O)c1cccnc1
2.56	AttenGpKa training set	1	0	CC1(C)OCCN1C(=O)c1ccc[nH+]c1	CC1(C)OCCN1C(=O)c1cccnc1	mol25115	CC1(C)OCCN1C(=O)c1cccnc1
2.92000007629395	QSARToolbox	1	0	CC1(C)OC[C@H](Cc2ccccc2)N1C(=[OH+])c1cccnc1,CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1ccc[nH+]c1	CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1cccnc1	mol34921	CC1(C)OC[C@H](Cc2ccccc2)N1C(=O)c1cccnc1
3.5	QSARToolbox	0	-1	CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O	CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)[O-],CC1(C)S[C@@H](C[N-]C(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O,CC1(C)S[C@@H](CNC(=O)Cc2ccccc2)N(C(=O)[N-]Cc2ccccc2)[C@@H]1C(=O)O,CC1(C)S[C@@H](CNC(=O)[CH-]c2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O	mol34922	CC1(C)SC(CNC(=O)Cc2ccccc2)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)O
3.96000003814697	QSARToolbox	0	-1	CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O	CC1(C)S[C@@H]([C@@H](NC(=O)[CH-]c2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@@H]([N-]C(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)[N-]Cc2ccccc2)N[C@H]1C(=O)O	mol34923	CC1(C)SC(C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)O
3.22000002861023	QSARToolbox	1	0	CC1(C)SCC(O)(c2cccc[nH+]2)CS1,CC1(C)SCC([OH2+])(c2ccccn2)CS1	CC1(C)SCC(O)(c2ccccn2)CS1	mol34924	CC1(C)SCC(O)(c2ccccn2)CS1
2.71000003814697	QSARToolbox	0	-1	CC1(C)SCP(=O)(O)CS1	CC1(C)SCP(=O)([O-])CS1,CC1(C)S[CH-]P(=O)(O)CS1	mol34925	CC1(C)SCP(=O)(O)CS1
4.38000011444092	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)[O-]	CC1(C)[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-]	mol34926	CC1(C)[C@@H](C(=O)O)CC[C@H]1C(=O)O
3.61999988555908	QSARToolbox	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol9995	CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O
5.05000019073486	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1O	CC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@@H]1O,CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1[O-]	mol34927	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@@H]1O
4.82999992370606	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1O	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1[O-],CC1(C)[C@@H]2CC[C@@](C(=O)[O-])(C2)[C@H]1O	mol34928	CC1(C)[C@@H]2CC[C@@](C(=O)O)(C2)[C@H]1O
2.74000000953674	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)[O-]	mol22444	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.74	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)[O-]	mol22444	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O
2.04999995231628	QSARToolbox	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)[O-]	mol22445	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
2.05	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)[O-]	mol22445	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O
3.8199999332428	QSARToolbox	-1	-2	CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)O	CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	mol34930	CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)O
3.75999999046326	QSARToolbox	0	-1	CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)O	CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)[O-],CC1(C)[C@H]2CC[C@]1(C)C(=O)[C-]2C(=O)O	mol34931	CC1(C)[C@H]2CC[C@]1(C)C(=O)C2C(=O)O
1.60000002384186	QSARToolbox	1	0	C[C@@]1([P@](O)(=[OH+])c2ccccc2)CCC(=O)N1,C[C@@]1([P@@](=O)(O)c2ccccc2)CCC(=[OH+])N1	C[C@@]1([P@@](=O)(O)c2ccccc2)CCC(=O)N1	mol34932	CC1(P(=O)(O)c2ccccc2)CCC(=O)N1
1.99000000953674	QSARToolbox	0	-1	C[C@@]1(C(=O)O)OC(=O)CS1	C[C@@]1(C(=O)[O-])OC(=O)CS1	mol34933	CC1(C(=O)O)OC(=O)CS1
3.9300000667572	QSARToolbox	0	-1	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C([O-])C1=O,[CH2-]C1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O	mol34935	CC1=C(C2=C(C)C(=O)C(O)=CC2=O)C(=O)C=C(O)C1=O
3.09999990463257	QSARToolbox	0	-1	CC1=C(C)/C(=C(\C)C(=O)O)CC1=O	[CH2-]C1=C(C)C(=O)C/C1=C(/C)C(=O)O,CC1=C(C)/C(=C(\C)C(=O)O)[CH-]C1=O,CC1=C(C)/C(=C(\C)C(=O)[O-])CC1=O	mol34936	CC1=C(C)/C(=C(\C)C(=O)O)CC1=O
6.01000022888184	QSARToolbox	-1	-2	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c([CH-]c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C\c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O	mol34937	C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
4.15999984741211	QSARToolbox	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	mol29963	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
4.16	AttenGpKa training set	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1	mol29963	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc(S(C)(=O)=O)cc1
4.03000020980835	QSARToolbox	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
4.03	AttenGpKa training set	0	-1	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccc([S@+](C)[O-])cc1	mol23690	CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
11.8000001907349	QSARToolbox	-3	-4	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=CC(=C(c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=CC(=C(c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	CC1=CC(=C(c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	mol34938	CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
3.54999995231628	QSARToolbox	1	0	CC1=CC2=CC=CC=C(C2)[NH+]=C1	CC1=CC2=CC=CC=C(C2)N=C1	mol34939	CC1=CC2=CC=CC=C(C2)N=C1
3.99000000953674	QSARToolbox	1	0	CC1=CC=[NH+]C2=CC=CC=C1C2	CC1=CC=NC2=CC=CC=C1C2	mol34940	CC1=CC=NC2=CC=CC=C1C2
6.90000009536743	QSARToolbox	0	-1	CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N[C]1O	CC1=CN([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)C(=O)N[C]1O	mol34941	CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N[C]1O
7.09999990463257	QSARToolbox	-2	-3	CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2O)C(=O)[N-][C]1O	CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)C(=O)[N-][C]1O	mol34942	CC1=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C(=O)N[C]1O
8.30000019073486	QSARToolbox	-2	-3	CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)N[C]1O	CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)[N-][C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])C(=O)N[C]1O,CC1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)[N-][C]1O	mol34943	CC1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N[C]1O
6.90000009536743	QSARToolbox	-3	-4	[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C	CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)O)C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O,CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O,[CH2-]C1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C	mol34944	CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O
6.13000011444092	QSARToolbox	-1	-2	CC1=C/C(=C(\c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	mol34945	CC1=C/C(=C(\c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
11.789999961853	QSARToolbox	-3	-4	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
-1.9	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
0.07	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
2.27	AttenGpKa training set	-1	-2	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
4.87	AttenGpKa training set	-2	-3	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
11.79	AttenGpKa training set	-3	-4	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O	mol31038	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O
12.0	QSARToolbox	-2	-3	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O,CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)cccc2Cl)C=C(C(=O)[O-])C1=O	mol31013	CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O
8.1899995803833	QSARToolbox	-1	-2	CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O,CC1=C/C(=C(/c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O	CC1=C/C(=C(/c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol34946	CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
10.3400001525879	QSARToolbox	0	-1	CC1=N[C@H](Cc2ccccc2)C(=O)O1	""	mol34947	CC1=NC(Cc2ccccc2)C(=O)O1
3.77999997138977	QSARToolbox	1	0	CC1=[NH+]C2=CC=CC=C(C=C1)C2	CC1=NC2=CC=CC=C(C=C1)C2	mol34948	CC1=NC2=CC=CC=C(C=C1)C2
7.53999996185303	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(Cl)n2)C(=O)C1	Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(Cl)n2)n1	mol34949	CC1=NN(c2nc(C)c(C)c(Cl)n2)C(=O)C1
5.48000001907349	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(O)n2)C(=O)C1,CC1=[NH+]N(c2nc(C)c(C)c([O-])n2)C(=O)C1,CC1=NN(c2nc([O-])c(C)c(C)[nH+]2)C(=O)C1	CC1=NN(c2nc(C)c(C)c([O-])n2)C(=O)C1,Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(O)n2)n1	mol34950	CC1=NN(c2nc(C)c(C)c(O)n2)C(=O)C1
8.11999988555908	QSARToolbox	0	-1	CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1	Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(C#N)n2)n1	mol34951	CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1
5.19999980926514	QSARToolbox	0	-1	CC1=[NH+]N(c2nc(C)cc([O-])n2)C(=O)C1,CC1=NN(c2nc([O-])cc(C)[nH+]2)C(=O)C1,CC1=NN(c2nc(C)cc(O)n2)C(=O)C1	Cc1cc(O)nc(-n2nc(C)[cH-]c2=O)n1,CC1=NN(c2nc(C)cc([O-])n2)C(=O)C1	mol34952	CC1=NN(c2nc(C)cc(O)n2)C(=O)C1
2.55999994277954	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(F)(F)F	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)C(F)(F)F	mol30304	CC1=NN(c2ccccc2)C(=O)C1C(=O)C(F)(F)F
2.56	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)C(F)(F)F	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)C(F)(F)F	mol30304	CC1=NN(c2ccccc2)C(=O)C1C(=O)C(F)(F)F
4.48000001907349	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc([N+](=O)[O-])cc1	mol30332	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1
4.48	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc([N+](=O)[O-])cc1	mol30332	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc([N+](=O)[O-])cc1
4.13000011444092	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc2ccccc2c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc2ccccc2c1	mol34953	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc2ccccc2c1
3.61999988555908	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cccc([N+](=O)[O-])c1	mol30333	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc([N+](=O)[O-])c1
3.62	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cccc([N+](=O)[O-])c1	mol30333	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc([N+](=O)[O-])c1
3.57999992370605	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1C	Cc1ccccc1C(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol34954	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1C
4.44000005722046	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1Cl	mol30327	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1Cl
3.85	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccccc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1Cl	mol30327	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1Cl
8.69999980926514	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=N)N	CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=N)[NH-],CC1=NN(c2ccccc2)C(=O)[C@@H]1SC(=[N-])N,Cc1nn(-c2ccccc2)c(=O)[c-]1SC(=N)N	mol34955	CC1=NN(c2ccccc2)C(=O)C1SC(=N)N
3.75999999046326	QSARToolbox	1	0	CC1=[NH+]c2nc(C)c(C)[nH+]c2[C@@H]([O-])N1,CC1=[NH+]c2nc(C)c(C)nc2[C@@H](O)N1,CC1=[NH+]c2[nH+]c(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2[nH+]c(C)c(C)[nH+]c2[C@@H]([O-])N1,CC1=Nc2nc(C)c(C)[nH+]c2[C@@H](O)N1,CC1=Nc2[nH+]c(C)c(C)nc2[C@@H](O)N1	CC1=Nc2nc(C)c(C)nc2[C@@H](O)N1,CC1=[NH+]c2nc(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2[nH+]c(C)c(C)nc2[C@@H]([O-])N1,CC1=Nc2nc(C)c(C)[nH+]c2[C@@H]([O-])N1	mol34956	CC1=Nc2nc(C)c(C)nc2C(O)N1
6.15999984741211	QSARToolbox	1	0	C[C@@H]1CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=[OH+])N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O,C[C@@H]1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=[OH+]	C[C@@H]1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O	mol34957	CC1CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
2.6800000667572	QSARToolbox	0	-1	C[C@@H]1CCC/C(=C(/CC(=O)O)C(=O)O)C1	C[C@@H]1CCC/C(=C(/CC(=O)O)C(=O)[O-])C1,C[C@@H]1CCC/C(=C(/CC(=O)[O-])C(=O)O)C1	mol34959	CC1CCC/C(=C(/CC(=O)O)C(=O)O)C1
3.79999995231628	QSARToolbox	1	0	CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1	CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1	mol34961	CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
12.0	QSARToolbox	0	-1	C[C@@H]1CO[C@]2(c3ccccc3)c3cc(Cl)ccc3NC(=O)CN12	C[C@@H]1CO[C@]2(c3ccccc3)c3cc(Cl)ccc3[N-]C(=O)CN12	mol34962	CC1COC2(c3ccccc3)c3cc(Cl)ccc3NC(=O)CN12
12.1999998092651	QSARToolbox	0	-1	C[C@H]1CO[C@@]2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12	C[C@H]1CO[C@@]2(c3ccccc3Cl)c3cc(Cl)ccc3[N-]C(=O)CN12	mol34963	CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
4.26999998092651	QSARToolbox	2	1	C[C@@H]1C(=[OH+])N(CO)C[NH+]1C	C[C@@H]1C(=O)N(CO)C[NH+]1C,C[C@@H]1C(=[OH+])N(CO)CN1C	mol34964	CC1C(=O)N(CO)CN1C
4.65999984741211	QSARToolbox	1	0	C[C@@H]1C(=O)NC[NH+]1C,C[C@@H]1C(=[OH+])NCN1C	C[C@@H]1C(=O)NCN1C	mol34965	CC1C(=O)NCN1C
8.9399995803833	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2)OC1=O	""	mol34966	CC1N=C(c2ccccc2)OC1=O
12.289999961853	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2[N-]C1=O	mol34967	CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
3.5699999332428	QSARToolbox	1	0	C[C@@H]1[NH+]=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=[OH+]	C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	mol34967	CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
10.789999961853	QSARToolbox	0	-1	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2[N-]C1=O	mol34968	CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O
1.61000001430511	QSARToolbox	1	0	C[C@@H]1[NH+]=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	C[C@@H]1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O	mol34968	CC1N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2NC1=O
2.65000009536743	QSARToolbox	0	-1	C[C@@H]1OP(=S)(S)O[C@H]1C	""	mol34969	CC1OP(=S)(S)OC1C
2.60999989509583	QSARToolbox	0	-1	C[C@H]1SC[P@](=O)(O)CS1	C[C@H]1S[CH-][P@](=O)(O)CS1,C[C@H]1SC[P@](=O)([O-])CS1	mol34970	CC1SCP(=O)(O)CS1
2.76999998092651	QSARToolbox	1	0	C[C@H]1Sc2ncnc([NH+]3CCCCC3)c2NC1=O,C[C@H]1Sc2ncnc(N3CCCCC3)c2NC1=[OH+],C[C@H]1Sc2nc[nH+]c(N3CCCCC3)c2NC1=O,C[C@H]1Sc2[nH+]cnc(N3CCCCC3)c2NC1=O	C[C@H]1Sc2ncnc(N3CCCCC3)c2NC1=O	mol34971	CC1Sc2ncnc(N3CCCCC3)c2NC1=O
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10.0	QSARToolbox	-2	-3	C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2[O-])[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O	C[C@@H]1c2cc(c(O)cc2[O-])[C@@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@@H]1c2cc(c(O)cc2[O-])[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2[O-])[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc1c(O)cc2O,C[C@H]1c2cc(c([O-])cc2[O-])[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c([O-])cc2O,C[C@@H]1c2cc(c([O-])cc2O)[C@@H](C)c2cc(c([O-])cc2O)[C@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2[O-]	mol34974	CC1c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc1c(O)cc2O
9.0	QSARToolbox	0	-1	C[C@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O	C[C@@H]1c2cc(c(O)cc2O)[C@H](C)c2cc(c([O-])cc2O)[C@@H](C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O	mol34974	CC1c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)C(C)c2cc1c(O)cc2O
4.0	QSARToolbox	1	0	CC=Cc1nc([NH3+])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1[nH+]c(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol34975	CC=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
12.3100004196167	QSARToolbox	0	-1	CCC(=Nc1ccccc1)c1ccccc1O,CCC(=[NH+]c1ccccc1)c1ccccc1[O-]	CCC(=Nc1ccccc1)c1ccccc1[O-]	mol34976	CCC(=Nc1ccccc1)c1ccccc1O
9.97999954223633	QSARToolbox	-1	-2	CCC(=[NH+]c1ccccc1[O-])c1ccccc1[O-],CCC(=Nc1ccccc1O)c1ccccc1[O-],CCC(=Nc1ccccc1[O-])c1ccccc1O	CCC(=Nc1ccccc1[O-])c1ccccc1[O-]	mol34977	CCC(=Nc1ccccc1O)c1ccccc1O
8.75	QSARToolbox	1	0	CCC(=[OH+])C1(c2cccc(OC(C)=O)c2)CCN(C)CC1,CCC(=O)C1(c2cccc(OC(C)=O)c2)CC[NH+](C)CC1,CCC(=O)C1(c2cccc(OC(C)=[OH+])c2)CCN(C)CC1	CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1	mol34978	CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1
9.0	QSARToolbox	1	0	CCC(=O)N(c1ccccn1)[C@H](C)C[NH+]1C[C@H]2CC[C@H]2C1,CCC(=O)N(c1cccc[nH+]1)[C@H](C)CN1C[C@H]2CC[C@H]2C1,CCC(=[OH+])N(c1ccccn1)[C@H](C)CN1C[C@H]2CC[C@H]2C1	CCC(=O)N(c1ccccn1)[C@H](C)CN1C[C@H]2CC[C@H]2C1	mol34979	CCC(=O)N(c1ccccn1)C(C)CN1CC2CCC2C1
14.1599998474121	QSARToolbox	-1	-2	CCC(=O)[N-][C@H](O)C(Cl)(Cl)Cl,CCC(=O)N[C@H]([O-])C(Cl)(Cl)Cl	CCC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol34980	CCC(=O)NC(O)C(Cl)(Cl)Cl
8.56999969482422	QSARToolbox	-1	-2	CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O	CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O	mol34981	CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O
9.5	QSARToolbox	1	0	CCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,CCC(=[OH+])Nc1ccc(OC[C@H](O)CNC(C)C)cc1,CCC(=O)Nc1ccc(OC[C@H]([OH2+])CNC(C)C)cc1	CCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1	mol34982	CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
9.8100004196167	QSARToolbox	0	-1	CCC(=O)/C=C(\O)CC	CCC(=O)/C=C(\[O-])CC,C[CH-]/C(O)=C/C(=O)CC,C[CH-]C(=O)/C=C(\O)CC	mol34983	CCC(=O)/C=C(\O)CC
3.00999999046326	QSARToolbox	0	-1	CC[C@@H](C(=O)O)[As](=O)(O)O	CC[C@@H](C(=O)O)[As](=O)([O-])O,CC[C@@H](C(=O)[O-])[As](=O)(O)O	mol34984	CCC(C(=O)O)[As](=O)(O)O
2.52999997138977	QSARToolbox	0	-1	CC[C@@H](C(=O)O)[Se@@](=O)O	CC[C@@H](C(=O)O)[Se@@](=O)[O-],CC[C@@H](C(=O)[O-])[Se@@](=O)O	mol34985	CCC(C(=O)O)[Se](=O)O
12.1800003051758	QSARToolbox	-1	-2	CCC(C)(C)[N-]C(=NC#N)Nc1cccnc1,CCC(C)(C)NC(=NC#N)[N-]c1cccnc1	CCC(C)(C)[N-]C(=NC#N)[N-]c1cccnc1	mol34986	CCC(C)(C)NC(=NC#N)Nc1cccnc1
8.5600004196167	QSARToolbox	1	0	CC(=O)c1ccc(NC(=[OH+])CN)cc1,CC(=O)c1ccc(NC(=O)C[NH3+])cc1,CC(=[OH+])c1ccc(NC(=O)CN)cc1	CC(=O)c1ccc(NC(=O)CN)cc1	mol34987	CC(=O)c1ccc(NC(=O)CN)cc1
5.84999990463257	QSARToolbox	0	-1	CC(=O)c1ccc(NN=C(C#N)C#N)cc1	CC(=O)c1ccc([N-]N=C(C#N)C#N)cc1	mol14435	CC(=O)c1ccc(NN=C(C#N)C#N)cc1
5.90000009536743	QSARToolbox	0	-1	CC(=O)c1ccc(O)cc1[O]	CC(=O)c1ccc([O-])cc1[O],[CH2-]C(=O)c1ccc(O)cc1[O]	mol34988	CC(=O)c1ccc(O)cc1[O]
1.41999995708466	QSARToolbox	2	1	CC(=O)c1ccc(N=[NH+]c2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=[OH+])c1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc([NH+]=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc([NH+]=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=O)c1ccc([NH+]=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1	CC(=O)c1ccc(N=[NH+]c2c(C)nn(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)[nH+]n(-c3ccccc3)c2N)cc1,CC(=O)c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2[NH3+])cc1,CC(=[OH+])c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1	mol34989	CC(=O)c1ccc(N=Nc2c(C)nn(-c3ccccc3)c2N)cc1
7.94000005722046	QSARToolbox	-1	-2	CC(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,CC(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,CC(=O)c1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,CC(=O)c1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	CC(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1	mol34990	CC(=O)c1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
11.2200002670288	QSARToolbox	0	-1	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	[CH2-]C(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2,CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)[N-]2	mol34991	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
2.67000007629395	QSARToolbox	1	0	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=[NH+]CC(=O)N2,CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=[OH+])N2,CC(=[OH+])c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	mol34991	CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
7.48000001907349	QSARToolbox	-1	-2	CC(=O)c1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,CC(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,CC(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	CC(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,[CH2-]C(=O)c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1	mol34992	CC(=O)c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
2.58999991416931	QSARToolbox	-1	-2	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)[NH+](CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	mol34996	CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.0	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	mol34997	CC(C(=O)O)S(=O)(=O)CCS(=O)(=O)C(C)C(=O)O
1.9099999666214	QSARToolbox	0	-1	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	C[C@H](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)S(=O)(=O)CCS(=O)(=O)[C@@H](C)C(=O)O	mol34997	CC(C(=O)O)S(=O)(=O)CCS(=O)(=O)C(C)C(=O)O
2.48000001907349	QSARToolbox	0	-1	C[C@@H](C(=O)O)[S@+]([O-])C(C)(C)C(=O)O,C[C-](C(=O)O)[S@+](O)C(C)(C)C(=O)O,C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)O,C[C@@H](C(=O)O)[S@+](O)C(C)(C)C(=O)[O-]	C[C-](C(=O)O)[S@+]([O-])C(C)(C)C(=O)O,C[C@@H](C(=O)O)[S@+]([O-])C(C)(C)C(=O)[O-],C[C@@H](C(=O)[O-])[S@+]([O-])C(C)(C)C(=O)O,C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)[O-],C[C-](C(=O)O)[S@+](O)C(C)(C)C(=O)[O-],C[C-](C(=O)[O-])[S@+](O)C(C)(C)C(=O)O	mol34998	CC(C(=O)O)[S+]([O-])C(C)(C)C(=O)O
2.15000009536743	QSARToolbox	0	-1	C[C@H](C(=O)O)[S@@+]([O-])CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)CC(=O)O,C[C-](C(=O)O)[S@@+](O)CC(=O)O,C[C@H](C(=O)O)[S@@+](O)CC(=O)[O-],C[C@H](C(=O)O)[S@@+](O)[CH-]C(=O)O	C[C-](C(=O)O)[S@@+](O)CC(=O)[O-],C[C-](C(=O)O)[S@@+]([O-])CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)CC(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[CH-]C(=O)O,C[C-](C(=O)O)[S@@+](O)[CH-]C(=O)O,C[C@H](C(=O)O)[S@@+]([O-])CC(=O)[O-],C[C-](C(=O)[O-])[S@@+](O)CC(=O)O,C[C@H](C(=O)[O-])[S@@+](O)[CH-]C(=O)O,C[C@H](C(=O)O)[S@@+](O)[CH-]C(=O)[O-],C[C@H](C(=O)[O-])[S@@+]([O-])CC(=O)O	mol34999	CC(C(=O)O)[S+]([O-])CC(=O)O
6.8600001335144	QSARToolbox	0	-1	C[C@@H](C(=O)O)c1ccc(Oc2ccccc2)cc1	C[C@@H](C(=O)[O-])c1ccc(Oc2ccccc2)cc1	mol23598	CC(C(=O)O)c1ccc(Oc2ccccc2)cc1
4.13000011444092	QSARToolbox	0	-1	CC(C)(C(=O)O)C(CC(=O)O)CC(=O)O	CC(C)(C(=O)O)C(CC(=O)[O-])CC(=O)O,CC(C)(C(=O)[O-])C(CC(=O)O)CC(=O)O	mol35000	CC(C)(C(=O)O)C(CC(=O)O)CC(=O)O
3.09999990463257	QSARToolbox	0	-1	CC(C)(C(O)(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1	CC(C)(C(O)(O)O)C(C(=O)[O-])(c1ccccc1)c1ccccc1,CC(C)(C([O-])(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1	mol35001	CC(C)(C(O)(O)O)C(C(=O)O)(c1ccccc1)c1ccccc1
3.00999999046326	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1	CC(C)(C(=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35002	CC(C)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
3.10999989509583	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)Oc1ccccc1	CC(C)(C(=O)[O-])C(=O)Oc1ccccc1	mol35003	CC(C)(C(=O)O)C(=O)Oc1ccccc1
3.45000004768372	QSARToolbox	0	-1	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)O	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)[O-],CC(CC(=O)[O-])(CC(=O)O)C(C)(C)C(=O)O	mol35004	CC(CC(=O)O)(CC(=O)O)C(C)(C)C(=O)O
2.20000004768372	QSARToolbox	0	-1	CC(C)(C(=O)O)[S@+]([O-])CC(=O)O,CC(C)(C(=O)O)[S@+](O)[CH-]C(=O)O,CC(C)(C(=O)[O-])[S@+](O)CC(=O)O,CC(C)(C(=O)O)[S@+](O)CC(=O)[O-]	CC(C)(C(=O)[O-])[S@+]([O-])CC(=O)O,CC(C)(C(=O)[O-])[S@+](O)CC(=O)[O-],CC(C)(C(=O)O)[S@+]([O-])CC(=O)[O-],CC(C)(C(=O)O)[S@+](O)[CH-]C(=O)[O-],CC(C)(C(=O)[O-])[S@+](O)[CH-]C(=O)O,CC(C)(C(=O)O)[S@+]([O-])[CH-]C(=O)O	mol35005	CC(C)(C(=O)O)[S+]([O-])CC(=O)O
2.5699999332428	QSARToolbox	1	0	CC(C)(C)C#Cc1cccc[nH+]1	CC(C)(C)C#Cc1ccccn1	mol35006	CC(C)(C)C#Cc1ccccn1
6.84000015258789	QSARToolbox	-1	-2	CC(C)(C)C(=O)N[C@H](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C-](Cc1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@H](Cc1ccccc1)P(=O)(O)O	CC(C)(C)C(=O)N[C-](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)[N-][C-](Cc1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@H](Cc1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C@H](Cc1ccccc1)P(=O)([O-])[O-]	mol35007	CC(C)(C)C(=O)NC(Cc1ccccc1)P(=O)(O)O
6.46000003814697	QSARToolbox	-1	-2	CC(C)(C)C(=O)N[C@@H](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C-](c1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)[N-][C@@H](c1ccccc1)P(=O)(O)O	CC(C)(C)C(=O)[N-][C@@H](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)[N-][C-](c1ccccc1)P(=O)(O)O,CC(C)(C)C(=O)N[C-](c1ccccc1)P(=O)([O-])O,CC(C)(C)C(=O)N[C@@H](c1ccccc1)P(=O)([O-])[O-]	mol35008	CC(C)(C)C(=O)NC(c1ccccc1)P(=O)(O)O
6.80000019073486	QSARToolbox	-1	-2	CC(C)(C)C(=O)NCP(=O)([O-])O,CC(C)(C)C(=O)[N-]CP(=O)(O)O,CC(C)(C)C(=O)N[CH-]P(=O)(O)O	CC(C)(C)C(=O)[N-][CH-]P(=O)(O)O,CC(C)(C)C(=O)N[CH-]P(=O)([O-])O,CC(C)(C)C(=O)[N-]CP(=O)([O-])O,CC(C)(C)C(=O)NCP(=O)([O-])[O-]	mol35009	CC(C)(C)C(=O)NCP(=O)(O)O
5.40000009536743	QSARToolbox	0	-1	CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1	CC(C)(C)C(=O)[N-]c1ccc(C(=O)O)cc1,CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1	mol35010	CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1
3.09999990463257	QSARToolbox	0	-1	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)O	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-]	mol23235	CC(C)(C)C(=O)Nc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
3.89000010490417	QSARToolbox	2	1	CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=[NH+]1	CC(C)(C)[C@@H]1CSC(Nc2ccc[nH+]c2)=N1,CC(C)(C)[C@@H]1CSC(Nc2cccnc2)=[NH+]1	mol35011	CC(C)(C)C1CSC(Nc2cccnc2)=N1
4.5	QSARToolbox	1	0	CC(C)(C)[C@H]1C(=[OH+])N=C(N)N1C(C)(C)C,CC(C)(C)[C@H]1C(=O)[NH+]=C(N)N1C(C)(C)C	CC(C)(C)[C@H]1C(=O)N=C(N)N1C(C)(C)C	mol35012	CC(C)(C)C1C(=O)N=C(N)N1C(C)(C)C
3.74000000953674	QSARToolbox	1	0	CC(C)(C)CNC(=O)Nc1ccc[nH+]c1,CC(C)(C)CNC(=[OH+])Nc1cccnc1	CC(C)(C)CNC(=O)Nc1cccnc1	mol35013	CC(C)(C)CNC(=O)Nc1cccnc1
5.46000003814697	QSARToolbox	1	0	CC(C)(C)CNC(=[OH+])Nc1ccncc1,CC(C)(C)CNC(=O)Nc1cc[nH+]cc1	CC(C)(C)CNC(=O)Nc1ccncc1	mol35014	CC(C)(C)CNC(=O)Nc1ccncc1
8.85999965667725	QSARToolbox	0	-1	CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1cccnc1	CC(C)(C)C[N-]/C(=C\[N+](=O)[O-])Nc1cccnc1,CC(C)(C)CN/C(=C\[N+](=O)[O-])[N-]c1cccnc1	mol35015	CC(C)(C)CN/C(=C\[N+](=O)[O-])Nc1cccnc1
2.82999992370605	QSARToolbox	2	1	CC(C)(C)CN/C(Nc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)CN/C(Nc1cccnc1)=[NH+]\C#[NH+],CC(C)(C)CN/C(=N\C#[NH+])Nc1ccc[nH+]c1	CC(C)(C)CN/C(Nc1cccnc1)=[NH+]\C#N,CC(C)(C)CN/C(=N\C#[NH+])Nc1cccnc1,CC(C)(C)CN/C(=N\C#N)Nc1ccc[nH+]c1	mol35016	CC(C)(C)CN/C(=N\C#N)Nc1cccnc1
3.53999996185303	QSARToolbox	0	-1	CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1	CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH-])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,CC(C)(C)CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CC(C)(C)CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,CC(C)(C)CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1	mol35017	CC(C)(C)CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.23000001907349	QSARToolbox	2	1	CC(C)(C)C/C(Nc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)C/C(Nc1cccnc1)=[NH+]\C#[NH+],CC(C)(C)C/C(=N\C#[NH+])Nc1ccc[nH+]c1	CC(C)(C)C/C(=N\C#N)Nc1ccc[nH+]c1,CC(C)(C)C/C(=N\C#[NH+])Nc1cccnc1,CC(C)(C)C/C(Nc1cccnc1)=[NH+]\C#N	mol35018	CC(C)(C)C/C(=N\C#N)Nc1cccnc1
4.15999984741211	QSARToolbox	-1	-2	CC(C)(C)N(CP(=O)([O-])O)CP(=O)(O)O,CC(C)(C)N([CH-]P(=O)(O)O)CP(=O)(O)O,CC(C)(C)[NH+](CP(=O)([O-])O)CP(=O)([O-])O,CC(C)(C)[NH+](CP(=O)([O-])[O-])CP(=O)(O)O	CC(C)(C)N([CH-]P(=O)(O)O)CP(=O)([O-])O,CC(C)(C)N([CH-]P(=O)([O-])O)CP(=O)(O)O,CC(C)(C)N([CH-]P(=O)(O)O)[CH-]P(=O)(O)O,CC(C)(C)N(CP(=O)([O-])O)CP(=O)([O-])O,CC(C)(C)N(CP(=O)([O-])[O-])CP(=O)(O)O,CC(C)(C)[NH+](CP(=O)([O-])[O-])CP(=O)([O-])O	mol35019	CC(C)(C)N(CP(=O)(O)O)CP(=O)(O)O
3.72000002861023	QSARToolbox	1	0	CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(O)=[OH+])CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=[OH+])NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)NC(C)(C)C)CC(O)=[OH+])CC(=O)O)CC(=O)O	CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)O,CC(C)(C)NC(=O)CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-],CC(C)(C)NC(=O)C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)[O-])CC(=O)[O-]	mol35020	CC(C)(C)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC(C)(C)C)CC(=O)O)CC(=O)O
2.27999997138977	QSARToolbox	0	-1	CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)NCCC(O)(P(=O)(O)O)P(=O)(O)O,CC(C)(C)[NH2+]CCC([O-])(P(=O)(O)O)P(=O)(O)O	CC(C)(C)[NH2+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC(C)(C)NCCC(O)(P(=O)([O-])O)P(=O)(O)O,CC(C)(C)NCCC([O-])(P(=O)(O)O)P(=O)(O)O,CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O	mol35021	CC(C)(C)NCCC(O)(P(=O)(O)O)P(=O)(O)O
10.0799999237061	QSARToolbox	1	0	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)[nH+]c3c2n1,CC(C)(C)NCc1ccc2ccc3ccc(C[NH2+]C(C)(C)C)nc3c2n1	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1	mol35022	CC(C)(C)NCc1ccc2ccc3ccc(CNC(C)(C)C)nc3c2n1
4.42000007629395	QSARToolbox	2	1	""	CC(C)(C)NP(=[OH+])(NC(C)(C)C)NC(C)(C)C	mol35023	CC(C)(C)NP(=O)(NC(C)(C)C)NC(C)(C)C
2.71000003814697	QSARToolbox	2	1	CC(C)(C)N/C(Cc1ccc[nH+]c1)=N\C#[NH+],CC(C)(C)N/C(Cc1ccc[nH+]c1)=[NH+]\C#N,CC(C)(C)N/C(Cc1cccnc1)=[NH+]\C#[NH+]	CC(C)(C)N/C(Cc1cccnc1)=N\C#[NH+],CC(C)(C)N/C(Cc1cccnc1)=[NH+]\C#N,CC(C)(C)N/C(Cc1ccc[nH+]c1)=N\C#N	mol35024	CC(C)(C)N/C(Cc1cccnc1)=N\C#N
3.42000007629395	QSARToolbox	0	-1	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-]	mol35026	CC(C)(C)OC(=O)N1CCCC1C(=O)O
11.0	QSARToolbox	0	-1	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C	CC(C)(C)OC(=O)[N-]C(=O)OC(C)(C)C	mol27258	CC(C)(C)OC(=O)NC(=O)OC(C)(C)C
10.3000001907349	QSARToolbox	0	-1	CC(C)(C)OC(=O)NC(=O)c1ccccc1	CC(C)(C)OC(=O)[N-]C(=O)c1ccccc1	mol27262	CC(C)(C)OC(=O)NC(=O)c1ccccc1
10.3	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NC(=O)c1ccccc1	CC(C)(C)OC(=O)[N-]C(=O)c1ccccc1	mol27262	CC(C)(C)OC(=O)NC(=O)c1ccccc1
3.61999988555908	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@H](CO)C(=O)O	CC(C)(C)OC(=O)[N-][C@H](CO)C(=O)O,CC(C)(C)OC(=O)N[C@H](C[O-])C(=O)O,CC(C)(C)OC(=O)N[C@H](CO)C(=O)[O-]	mol35027	CC(C)(C)OC(=O)NC(CO)C(=O)O
3.61999988555908	QSARToolbox	0	-1	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	CC(C)(C)OC(=O)[N-][C@@H](Cc1c[nH]c2ccccc12)C(=O)O,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-],CC(C)(C)OC(=O)N[C@@H](Cc1c[n-]c2ccccc12)C(=O)O	mol35028	CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
10.8999996185303	QSARToolbox	0	-1	CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O	CC(C)(C)OC(=O)[N-]N1C(=O)c2ccccc2C1=O	mol35029	CC(C)(C)OC(=O)NN1C(=O)c2ccccc2C1=O
5.15999984741211	QSARToolbox	1	0	CC(C)(C)SSc1[nH]cc[nH+]1	CC(C)(C)SSc1ncc[nH]1	mol35030	CC(C)(C)SSc1ncc[nH]1
7.34000015258789	QSARToolbox	0	-1	CC(C)(C)[C@H]1C[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1C[C@@H](C(=O)[O-])C1	mol35031	CC(C)(C)[C@H]1C[C@@H](C(=O)O)C1
2.27999997138977	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1,CC(C)(C)[C@H]1CC[C@H]([CH-]C2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	mol35032	CC(C)(C)[C@H]1CC[C@H](CC2=C(OCOP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
2.6800000667572	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)([O-])O)C(=O)c3ccccc3C2=O)CC1,CC(C)(C)[C@H]1CC[C@H]([CH-]C2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1	mol35033	CC(C)(C)[C@H]1CC[C@H](CC2=C(OP(=O)(O)O)C(=O)c3ccccc3C2=O)CC1
4.28999996185303	QSARToolbox	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
6.08	AttenGpKa training set	-1	-2	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
4.29	AttenGpKa training set	0	-1	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	CC(C)(C)[C@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)O)C1,CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)[O-])C1	mol22629	CC(C)(C)[C@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1
7.38000011444092	QSARToolbox	0	-1	CC(C)(C)[C@H]1C[C@H](C(=O)O)C1	CC(C)(C)[C@H]1C[C@H](C(=O)[O-])C1	mol35034	CC(C)(C)[C@H]1C[C@H](C(=O)O)C1
8.25	QSARToolbox	1	0	""	CC(C)(C)[Si](N)(C(C)(C)C)C(C)(C)C	mol35035	CC(C)(C)[Si](N)(C(C)(C)C)C(C)(C)C
11.9799995422363	QSARToolbox	-1	-2	CC(C)(C)c1cc([O-])c(O)c(CN2CCCCC2)c1,CC(C)(C)c1cc(O)c([O-])c(CN2CCCCC2)c1,CC(C)(C)c1cc([O-])c([O-])c(C[NH+]2CCCCC2)c1	CC(C)(C)c1cc([O-])c([O-])c(CN2CCCCC2)c1	mol35036	CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1
10.1000003814697	QSARToolbox	0	-1	CC(C)(C)c1cc(O)c(O)c(CN2CCOCC2)c1,CC(C)(C)c1cc(O)c([O-])c(C[NH+]2CCOCC2)c1,CC(C)(C)c1cc([O-])c(O)c(C[NH+]2CCOCC2)c1	CC(C)(C)c1cc(O)c([O-])c(CN2CCOCC2)c1,CC(C)(C)c1cc([O-])c([O-])c(C[NH+]2CCOCC2)c1,CC(C)(C)c1cc([O-])c(O)c(CN2CCOCC2)c1	mol35037	CC(C)(C)c1cc(O)c(O)c(CN2CCOCC2)c1
8.89999961853027	QSARToolbox	-1	-2	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CC(C)(C)c1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CC(C)(C)c1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol35039	CC(C)(C)c1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
3.00999999046326	QSARToolbox	1	0	CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2O)cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
9.6	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
3.11	AttenGpKa training set	1	0	CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2O)cc1	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1,CC(C)(C)c1ccc(Cc2ccc3ccc[nH+]c3c2[O-])cc1	mol26167	CC(C)(C)c1ccc(Cc2ccc3cccnc3c2O)cc1
11.0	QSARToolbox	-1	-2	CC(C)(C)c1ccc2c(c1)O[C-](O)C(=O)N2O,CC(C)(C)c1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2O	CC(C)(C)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C-](O)C(=O)N2[O-],CC(C)(C)c1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol35040	CC(C)(C)c1ccc2c(c1)OC(O)C(=O)N2O
3.5699999332428	QSARToolbox	2	1	CC(C)(C)c1csc([NH2+]c2cccnc2)[nH+]1,CC(C)(C)c1csc(Nc2ccc[nH+]c2)[nH+]1,CC(C)(C)c1csc([NH2+]c2ccc[nH+]c2)n1	CC(C)(C)c1csc(Nc2ccc[nH+]c2)n1,CC(C)(C)c1csc(Nc2cccnc2)[nH+]1,CC(C)(C)c1csc([NH2+]c2cccnc2)n1	mol35041	CC(C)(C)c1csc(Nc2cccnc2)n1
6.65000009536743	QSARToolbox	0	-1	CC(C)(C[C@@H](Cl)[N+](=O)[O-])[N+](=O)[O-]	CC(C)(C[C-](Cl)[N+](=O)[O-])[N+](=O)[O-]	mol35042	CC(C)(CC(Cl)[N+](=O)[O-])[N+](=O)[O-]
9.88000011444092	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+]1CCNCC1,C=CC(=O)NC(C)(C)CCN1CC[NH2+]CC1,C=CC(=[OH+])NC(C)(C)CCN1CCNCC1	C=CC(=O)NC(C)(C)CCN1CCNCC1	mol35043	C=CC(=O)NC(C)(C)CCN1CCNCC1
7.23000001907349	QSARToolbox	1	0	C=CC(=O)NC(C)(C)CC[NH+]1CCOCC1,C=CC(=[OH+])NC(C)(C)CCN1CCOCC1	C=CC(=O)NC(C)(C)CCN1CCOCC1	mol35044	C=CC(=O)NC(C)(C)CCN1CCOCC1
7.96000003814697	QSARToolbox	1	0	CC(C)(CO)N1CCOCCOCCN(C(C)(C)C[OH2+])CCOCCOCC1,CC(C)(CO)N1CCOCCOCC[NH+](C(C)(C)CO)CCOCCOCC1	CC(C)(CO)N1CCOCCOCCN(C(C)(C)CO)CCOCCOCC1	mol35045	CC(C)(CO)N1CCOCCOCCN(C(C)(C)CO)CCOCCOCC1
5.3899998664856	QSARToolbox	0	-1	CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,CC(C)([NH2+]CCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O	CC(C)([NH2+]CC[NH2+]CCNC(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)([NH2+]CCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)([O-])O,CC(C)(NCC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)([O-])O)P(=O)([O-])O,CC(C)([NH2+]CC[NH2+]CC[NH2+]C(C)(C)P(=O)([O-])[O-])P(=O)([O-])[O-],CC(C)(NCC[NH2+]CCNC(C)(C)P(=O)(O)O)P(=O)([O-])[O-],CC(C)(NCCNCC[NH2+]C(C)(C)P(=O)(O)O)P(=O)([O-])[O-]	mol35047	CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
4.17999982833862	QSARToolbox	1	0	CC(C)([OH2+])c1ccccn1,CC(C)(O)c1cccc[nH+]1	CC(C)(O)c1ccccn1	mol35048	CC(C)(O)c1ccccn1
3.21000003814697	QSARToolbox	0	-1	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,CC(C)(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	mol35049	CC(C)(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
3.59999990463257	QSARToolbox	-1	-2	CC(C)(SC(C)(C)C(=O)O)C(=O)[O-]	CC(C)(SC(C)(C)C(=O)[O-])C(=O)[O-]	mol35050	CC(C)(SC(C)(C)C(=O)O)C(=O)O
4.6399998664856	QSARToolbox	0	-1	CC(C)(SC(C)(C)C(=O)O)C(=O)O	CC(C)(SC(C)(C)C(=O)O)C(=O)[O-]	mol35050	CC(C)(SC(C)(C)C(=O)O)C(=O)O
3.89000010490417	QSARToolbox	0	-1	CC(C)(SCCC(=O)O)C(=O)O	CC(C)(SCCC(=O)O)C(=O)[O-],CC(C)(SCCC(=O)[O-])C(=O)O	mol35051	CC(C)(SCCC(=O)O)C(=O)O
2.21000003814697	QSARToolbox	0	-1	CC(C)([Se]C#[NH+])C(=O)[O-],CC(C)([Se]C#N)C(=O)O	CC(C)([Se]C#N)C(=O)[O-]	mol35052	CC(C)([Se]C#N)C(=O)O
4.92999982833862	QSARToolbox	-1	-2	CC(C)=C(C(=O)O)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1,CC(C)=C(C(=O)[O-])C(C(=O)O)=C(c1ccccc1)c1ccccc1	CC(C)=C(C(=O)[O-])C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35053	CC(C)=C(C(=O)O)C(C(=O)O)=C(c1ccccc1)c1ccccc1
7.11999988555908	QSARToolbox	0	-1	CC(C)=C(C(=O)O)C1=C(c2ccccc2)c2ccccc2C1=O	CC(C)=C(C(=O)[O-])C1=C(c2ccccc2)c2ccccc2C1=O	mol35054	CC(C)=C(C(=O)O)C1=C(c2ccccc2)c2ccccc2C1=O
1.79999995231628	QSARToolbox	0	-1	CC(C)=C1[C@H]2C(C(=O)O)=C(C(=O)O)[C@@H]1C(C(=O)O)=C2C(=O)O	CC(C)=C1[C@H]2C(C(=O)O)=C(C(=O)[O-])[C@@H]1C(C(=O)O)=C2C(=O)O	mol35055	CC(C)=C1C2C(C(=O)O)=C(C(=O)O)C1C(C(=O)O)=C2C(=O)O
1.61000001430511	QSARToolbox	-1	-2	CC(C)=C1[C@H]2[C@]3(C(=O)[O-])[C@@]2(C(=O)O)[C@]2(C(=O)O)[C@H]1[C@]32C(=O)O	CC(C)=C1[C@@H]2[C@]3(C(=O)[O-])[C@]4(C(=O)[O-])[C@H]1[C@]4(C(=O)O)[C@]23C(=O)O,CC(C)=C1[C@H]2[C@]3(C(=O)[O-])[C@@]2(C(=O)O)[C@]2(C(=O)[O-])[C@H]1[C@]32C(=O)O,CC(C)=C1[C@@H]2[C@@]3(C(=O)[O-])[C@]2(C(=O)[O-])[C@@]2(C(=O)O)[C@@H]1[C@@]32C(=O)O	mol35056	CC(C)=C1C2C3(C(=O)O)C2(C(=O)O)C2(C(=O)O)C1C32C(=O)O
5.05999994277954	QSARToolbox	-1	-2	CC(C)=C1[C@@H]2[C@H]3[C@]2(C(=O)[O-])[C@H]2[C@@H]1[C@]23C(=O)O	CC(C)=C1[C@@H]2[C@H]3[C@]2(C(=O)[O-])[C@H]2[C@@H]1[C@]23C(=O)[O-]	mol35057	CC(C)=C1C2C3C2(C(=O)O)C2C1C32C(=O)O
4.90000009536743	QSARToolbox	0	-1	CC(C)=C1[C@@H]2C=C(C(=O)O)[C@H]1C=C2C(=O)O	CC(C)=C1[C@@H]2C=C(C(=O)O)[C@H]1C=C2C(=O)[O-]	mol35058	CC(C)=C1C2C=C(C(=O)O)C1C=C2C(=O)O
6.75	QSARToolbox	-2	-3	C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)(O)OP(=O)([O-])[O-],C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)([O-])OP(=O)([O-])O	C=C[C@@](C)(CCC=C(C)C)O[P@@](=O)([O-])OP(=O)([O-])[O-]	mol35059	C=CC(C)(CCC=C(C)C)OP(=O)(O)OP(=O)(O)O
6.34999990463257	QSARToolbox	-2	-3	CC(C)=CCC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])O,CC(C)=CCC/C(C)=C\CO[P@](=O)(O)OP(=O)([O-])[O-]	CC(C)=CCC/C(C)=C\CO[P@](=O)([O-])OP(=O)([O-])[O-]	mol35060	CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O
6.55000019073486	QSARToolbox	-2	-3	CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])O,CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)([O-])[O-]	CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	mol35061	CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
8.02999973297119	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)[O-])N(C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)[O-])[NH+](C)Cc1cccc(C[NH+](C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)O)C(C)C)n1,CC(C)[C@@H](C(=O)O)[NH+](C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1	CC(C)[C@@H](C(=O)O)N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1,CC(C)[C@@H](C(=O)[O-])N(C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)[nH+]1,CC(C)[C@@H](C(=O)[O-])[NH+](C)Cc1cccc(CN(C)[C@@H](C(=O)[O-])C(C)C)n1	mol35062	CC(C)C(C(=O)O)N(C)Cc1cccc(CN(C)C(C(=O)O)C(C)C)n1
3.15000009536743	QSARToolbox	1	0	CC(C)[C@H](NC(=O)C[NH3+])C(=O)O,CC(C)[C@H](NC(=[OH+])CN)C(=O)O,CC(C)[C@H](NC(=O)CN)C(O)=[OH+]	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	mol35063	CC(C)C(NC(=O)CN)C(=O)O
8.22999954223633	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)C[NH3+])C(=O)[O-],CC(C)[C@H](NC(=O)CN)C(=O)O	CC(C)[C@H](NC(=O)CN)C(=O)[O-],CC(C)[C@H]([N-]C(=O)CN)C(=O)O	mol35063	CC(C)C(NC(=O)CN)C(=O)O
3.6800000667572	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[O-],CC(C)[C@H]([N-]C(=O)OC(C)(C)C)C(=O)O	mol35064	CC(C)C(NC(=O)OC(C)(C)C)C(=O)O
3.40000009536743	QSARToolbox	0	-1	CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)O	CC(C)[C@@H]([N-]C(=O)c1cccc(F)c1)C(=O)O,CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)[O-]	mol35065	CC(C)C(NC(=O)c1cccc(F)c1)C(=O)O
7.17000007629395	QSARToolbox	-1	-2	CC(C)[C@H]([N-]C(=O)c1ccccc1)P(=O)(O)O,CC(C)[C@H](NC(=O)c1ccccc1)P(=O)([O-])O,CC(C)[C-](NC(=O)c1ccccc1)P(=O)(O)O	CC(C)[C@H](NC(=O)c1ccccc1)P(=O)([O-])[O-],CC(C)[C-](NC(=O)c1ccccc1)P(=O)([O-])O,CC(C)[C-]([N-]C(=O)c1ccccc1)P(=O)(O)O,CC(C)[C@H]([N-]C(=O)c1ccccc1)P(=O)([O-])O	mol35066	CC(C)C(NC(=O)c1ccccc1)P(=O)(O)O
7.28000020980835	QSARToolbox	-1	-2	CC(=O)[N-][C@H](C(C)C)P(=O)(O)O,CC(=O)N[C@H](C(C)C)P(=O)([O-])O,CC(=O)N[C-](C(C)C)P(=O)(O)O	CC(=O)N[C-](C(C)C)P(=O)([O-])O,CC(=O)N[C@H](C(C)C)P(=O)([O-])[O-],CC(=O)[N-][C-](C(C)C)P(=O)(O)O,CC(=O)[N-][C@H](C(C)C)P(=O)([O-])O	mol35067	CC(=O)NC(C(C)C)P(=O)(O)O
3.55999994277954	QSARToolbox	0	-1	CC(C)[C@@H](NC(N)=O)C(=O)O	CC(C)[C@@H](NC([NH-])=O)C(=O)O,CC(C)[C@@H](NC(N)=O)C(=O)[O-],CC(C)[C@@H]([N-]C(N)=O)C(=O)O	mol29328	CC(C)C(NC(N)=O)C(=O)O
3.56	AttenGpKa training set	0	-1	CC(C)[C@@H](NC(N)=O)C(=O)O	CC(C)[C@@H](NC([NH-])=O)C(=O)O,CC(C)[C@@H](NC(N)=O)C(=O)[O-],CC(C)[C@@H]([N-]C(N)=O)C(=O)O	mol29328	CC(C)C(NC(N)=O)C(=O)O
9.0	QSARToolbox	0	-1	CC(C)[C@H](NCCO)C(=O)O,CC(C)[C@H]([NH2+]CCO)C(=O)[O-]	CC(C)[C@H](NCCO)C(=O)[O-],CC(C)[C@H](NCC[O-])C(=O)O	mol35068	CC(C)C(NCCO)C(=O)O
3.89000010490417	QSARToolbox	0	-1	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)C(C)C,CC(C)C(O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	mol35069	CC(C)C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
2.58999991416931	QSARToolbox	0	-1	CC(C)[C@H]([Se]C#[NH+])C(=O)[O-],CC(C)[C@H]([Se]C#N)C(=O)O	CC(C)[C@H]([Se]C#N)C(=O)[O-]	mol35070	CC(C)C([Se]C#N)C(=O)O
6.71000003814697	QSARToolbox	0	-1	CC(C)C1(Br)C(=O)NC(=O)NC1=O	CC(C)C1(Br)C(=O)[N-]C(=O)NC1=O	mol35071	CC(C)C1(Br)C(=O)NC(=O)NC1=O
7.40999984741211	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(Br)c1C	mol35072	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C
7.11999988555908	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(Br)c1C	mol35073	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(Br)c1C
6.80999994277954	QSARToolbox	-3	-4	CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C	CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)O)CC(=O)O)c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)O)c1C,CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1C	mol35074	CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C
9.94999980926514	QSARToolbox	-2	-3	N[C-](CCS(=O)(=O)O)P(=O)([O-])O,N[C-](CCS(=O)(=O)[O-])P(=O)(O)O,N[C@H](CCS(=O)(=O)[O-])P(=O)([O-])O,[NH3+][C@H](CCS(=O)(=O)[O-])P(=O)([O-])[O-],N[C@H](CCS(=O)(=O)O)P(=O)([O-])[O-]	N[C-](CCS(=O)(=O)O)P(=O)([O-])[O-],N[C-](CCS(=O)(=O)[O-])P(=O)([O-])O,N[C@H](CCS(=O)(=O)[O-])P(=O)([O-])[O-]	mol35075	NC(CCS(=O)(=O)O)P(=O)(O)O
3.09999990463257	QSARToolbox	1	0	N[C@H](CO)C(=[OH+])NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)O,N[C@H](CO)C(=O)NCC(O)=[OH+],N[C@H](C[OH2+])C(=O)NCC(=O)O	N[C@H](CO)C(=O)NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)[O-]	mol35076	NC(CO)C(=O)NCC(=O)O
7.32999992370606	QSARToolbox	0	-1	N[C@H](CO)C(=O)NCC(=O)O,[NH3+][C@H](CO)C(=O)NCC(=O)[O-]	N[C@H](C[O-])C(=O)NCC(=O)O,N[C@H](CO)C(=O)NCC(=O)[O-],N[C@H](CO)C(=O)[N-]CC(=O)O	mol35076	NC(CO)C(=O)NCC(=O)O
6.76999998092651	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)NO,[NH3+][C@@H](CO)C(=O)NO,N[C@@H](CO)C(=[OH+])NO	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	mol31393	NC(CO)C(=O)NO
8.89999961853027	QSARToolbox	0	-1	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	mol31393	NC(CO)C(=O)NO
12.7200002670288	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	N[C@@H](CO)C(=O)[N-][O-],N[C@@H](C[O-])C(=O)[N-]O,N[C@@H](C[O-])C(=O)N[O-]	mol31393	NC(CO)C(=O)NO
6.775	AttenGpKa training set	1	0	N[C@@H](C[OH2+])C(=O)NO,[NH3+][C@@H](CO)C(=O)NO,N[C@@H](CO)C(=[OH+])NO	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	mol31393	NC(CO)C(=O)NO
8.97	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)NO	N[C@@H](CO)C(=O)N[O-],N[C@@H](CO)C(=O)[N-]O,N[C@@H](C[O-])C(=O)NO	mol31393	NC(CO)C(=O)NO
9.48999977111816	QSARToolbox	-2	-3	[NH3+]C(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)[O-])(COCC(=O)O)COCC(=O)O,NC(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)COCC(=O)O	NC(CO[CH-]C(=O)[O-])(COCC(=O)[O-])COCC(=O)O,NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)COCC(=O)[O-],NC(CO[CH-]C(=O)[O-])(CO[CH-]C(=O)O)COCC(=O)O,NC(COCC(=O)[O-])(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)O)(COCC(=O)[O-])COCC(=O)[O-],NC(CO[CH-]C(=O)O)(CO[CH-]C(=O)O)CO[CH-]C(=O)O	mol35077	NC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
3.1800000667572	QSARToolbox	0	-1	N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)[O-]	N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)NCC(=O)[O-],N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)O,[NH3+][C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)NCC(=O)[O-],N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[N-]CC(=O)O	mol35078	NC(COP(=O)(O)Oc1ccccc1)C(=O)NCC(=O)O
3.13000011444092	QSARToolbox	0	-1	[NH3+][C@@H](COP(=O)([O-])O)C(=O)NCC(=O)O,N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)(O)O)C(=O)NCC(=O)[O-]	N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)[O-],N[C@@H](COP(=O)([O-])O)C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)NCC(=O)O,[NH3+][C@@H](COP(=O)([O-])O)C(=O)NCC(=O)[O-],N[C@@H](COP(=O)(O)O)C(=O)[N-]CC(=O)O	mol35079	NC(COP(=O)(O)O)C(=O)NCC(=O)O
8.14000034332275	QSARToolbox	0	-1	N[C@@H](COS(=O)(=O)O)c1ccccc1,[NH3+][C@@H](COS(=O)(=O)[O-])c1ccccc1	N[C@@H](COS(=O)(=O)[O-])c1ccccc1	mol35080	NC(COS(=O)(=O)O)c1ccccc1
0.699999988079071	QSARToolbox	0	-1	[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)(O)O,[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])O,N[C@@H](CS(=O)(=O)O)P(=O)(O)O	[NH3+][C@@H](CS(=O)(=O)[O-])P(=O)([O-])O,N[C-](CS(=O)(=O)O)P(=O)(O)O,[NH3+][C@@H](CS(=O)(=O)O)P(=O)([O-])[O-],N[C@@H](CS(=O)(=O)O)P(=O)([O-])O,N[C@@H](CS(=O)(=O)[O-])P(=O)(O)O	mol35081	NC(CS(=O)(=O)O)P(=O)(O)O
9.09000015258789	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
7.04	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NO	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
9.09	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NO,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
10.8800001144409	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)O	N[C@H](Cc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35083	NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
12.3000001907349	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]	mol35084	NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
9.28999996185303	QSARToolbox	-1	-2	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)O,[NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-],N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)[O-]	N[C@H](Cc1cc(I)c(Oc2ccc([O-])cc2)c(I)c1)C(=O)[O-]	mol35084	NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
9.69999980926514	QSARToolbox	-1	-2	CSCC[C@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)O,CSCC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O	CSCC[C@H]([N-]C(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)O,CSCC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-],CSCC[C@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]	mol35087	CSCCC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O
2.09999990463257	QSARToolbox	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCCN(CC(=O)O)CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
2.1	AttenGpKa training set	1	0	CSCCN(CC(=O)O)CC(O)=[OH+],CSCC[NH+](CC(=O)O)CC(=O)O	CSCCN(CC(=O)O)CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)O	mol29406	CSCCN(CC(=O)O)CC(=O)O
8.91	AttenGpKa training set	-1	-2	CSCCN(CC(=O)[O-])CC(=O)O,CSCC[NH+](CC(=O)[O-])CC(=O)[O-]	CSCCN(CC(=O)[O-])CC(=O)[O-]	mol29406	CSCCN(CC(=O)O)CC(=O)O
5.59000015258789	QSARToolbox	1	0	CSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,CSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,CSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+],CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N	CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol35088	CSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
3.72000002861023	QSARToolbox	1	0	CSSc1c(C)c(SSC)n2cc[nH+]cc12	CSSc1c(C)c(SSC)n2ccncc12	mol35089	CSSc1c(C)c(SSC)n2ccncc12
4.88000011444092	QSARToolbox	0	-1	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1	CSc1ccc(/C=C2\C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1	mol29905	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
4.88	AttenGpKa training set	0	-1	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1	CSc1ccc(/C=C2\C(C)=C(CC(=O)[O-])c3cc(F)ccc32)cc1	mol29905	CSc1ccc(/C=C2\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
11.1899995803833	QSARToolbox	0	-1	CSc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	CSc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35090	CSc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
11.9499998092651	QSARToolbox	0	-1	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	CSc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol35092	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
2.65000009536743	QSARToolbox	1	0	CSc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21,CSc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol35092	CSc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
8.05000019073486	QSARToolbox	1	0	CSc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CSc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CSc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CSc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,CSc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29692	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl
8.05	AttenGpKa training set	1	0	CSc1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CSc1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CSc1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CSc1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl,CSc1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29692	CSc1nc(N)c(C(=O)NC(=N)N)nc1Cl
3.22000002861023	QSARToolbox	0	-1	CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1[nH+]c([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1	CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,CSc1[nH+]c(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,CSc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(N)[nH+]1,CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c([NH3+])[nH+]1,CSc1nc([NH3+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,CSc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1	mol35093	CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
4.8899998664856	QSARToolbox	0	-1	CSc1ncnc2[nH]c[n+]([O-])c12,CSc1ncnc2[n-]c[n+](O)c12	CSc1ncnc2[n-]c[n+]([O-])c12	mol35094	CSc1ncnc2[nH]c[n+]([O-])c12
3.07999992370605	QSARToolbox	1	0	C[C@@H](N)C[C@@H](O)C(O)=[OH+],C[C@@H](N)C[C@@H]([OH2+])C(=O)O,C[C@@H]([NH3+])C[C@@H](O)C(=O)O	C[C@@H]([NH3+])C[C@@H](O)C(=O)[O-],C[C@@H](N)C[C@@H](O)C(=O)O	mol35095	C[C@@H](N)C[C@@H](O)C(=O)O
8.81999969482422	QSARToolbox	1	0	C[C@@H](/[NH+]=C/c1ccccc1O)c1cccc2ccccc12	C[C@@H](/N=C/c1ccccc1O)c1cccc2ccccc12,C[C@@H](/[NH+]=C/c1ccccc1[O-])c1cccc2ccccc12	mol35096	C[C@@H](/N=C/c1ccccc1O)c1cccc2ccccc12
4.73999977111816	QSARToolbox	0	-1	C[C@@H]1CC[C@@H](C)C1C(=O)O	C[C@@H]1CC[C@@H](C)C1C(=O)[O-]	mol35097	C[C@@H]1CC[C@@H](C)C1C(=O)O
4.01999998092651	QSARToolbox	2	1	C[C@@H]1C[NH2+][C@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
5.23	AttenGpKa training set	2	1	C[C@@H]1C[NH2+][C@H](C)C[NH2+]1	C[C@@H]1C[NH2+][C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
9.98	AttenGpKa training set	1	0	C[C@@H]1C[NH2+][C@H](C)CN1	C[C@@H]1CN[C@H](C)CN1	mol24499	C[C@@H]1CN[C@H](C)CN1
8.39999961853027	QSARToolbox	1	0	CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=[OH+],CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O	mol35098	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)[C@@H]1F)C(=O)c1ccccc1C3=O
5.30000019073486	QSARToolbox	0	-1	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol35099	C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
9.39999961853027	QSARToolbox	0	-1	C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@](O)(C(F)(F)F)O1	C[C@]1(C(F)(F)F)C[C@]([O-])(C(F)(F)F)C[C@@](O)(C(F)(F)F)O1,C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@@]([O-])(C(F)(F)F)O1	mol35100	C[C@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)CC(O)(C(F)(F)F)O1
3.97000002861023	QSARToolbox	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
4.06	AttenGpKa training set	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
6.56	AttenGpKa training set	-1	-2	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22550	C[C@@]1(C(=O)O)C[C@]1(C)C(=O)O
2.97000002861023	QSARToolbox	1	0	C[C@H](N)C[C@@H]([OH2+])C(=O)O,C[C@H](N)C[C@@H](O)C(O)=[OH+],C[C@H]([NH3+])C[C@@H](O)C(=O)O	C[C@H]([NH3+])C[C@@H](O)C(=O)[O-],C[C@H](N)C[C@@H](O)C(=O)O	mol35103	C[C@H](N)C[C@@H](O)C(=O)O
4.8899998664856	QSARToolbox	1	0	C[C@H](NC(=[SH+])Nc1ccncc1)C(C)(C)C,C[C@H](NC(=S)Nc1cc[nH+]cc1)C(C)(C)C	C[C@H](NC(=S)Nc1ccncc1)C(C)(C)C	mol35104	C[C@H](NC(=S)Nc1ccncc1)C(C)(C)C
4.88000011444092	QSARToolbox	0	-1	C[C@H]1CCC[C@@H](C(=O)O)C1	C[C@H]1CCC[C@@H](C(=O)[O-])C1	mol22287	C[C@H]1CCC[C@@H](C(=O)O)C1
4.88	AttenGpKa training set	0	-1	C[C@H]1CCC[C@@H](C(=O)O)C1	C[C@H]1CCC[C@@H](C(=O)[O-])C1	mol22287	C[C@H]1CCC[C@@H](C(=O)O)C1
10.5100002288818	QSARToolbox	1	0	C[C@H]1CCC[C@@H]([NH+](C)C)C1	C[C@H]1CCC[C@@H](N(C)C)C1	mol35105	C[C@H]1CCC[C@@H](N(C)C)C1
4.57000017166138	QSARToolbox	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
5.32	AttenGpKa training set	4	3	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C	C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
9.43	AttenGpKa training set	2	1	C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)C[NH+]1CCCN(C)C,C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1CN(CCCN(C)C)[C@@H](C)C[NH+]1CCC[NH+](C)C,C[C@@H]1CN(CCC[NH+](C)C)[C@@H](C)CN1CCC[NH+](C)C	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCC[NH+](C)C,C[C@@H]1C[NH+](CCCN(C)C)[C@@H](C)CN1CCCN(C)C	mol24675	C[C@@H]1CN(CCCN(C)C)[C@@H](C)CN1CCCN(C)C
8.89999961853027	QSARToolbox	0	-1	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)[NH2+]1,C[C@@H]1C[NH+](c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)O)C3=O)C[C@H](C)N1	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)N1,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)c[c-](C4CC4)c3c2F)C[C@H](C)N1	mol35106	C[C@@H]1CN(c2c(F)c(F)c3c(c2F)C(C2CC2)C=C(C(=O)O)C3=O)C[C@H](C)N1
10.6199998855591	QSARToolbox	1	0	""	""	mol35107	C[C@H]1C[C@H]2CC[N@@]1C2
8.43000030517578	QSARToolbox	-5	-6	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-],C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2[O-])[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]	mol35108	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O
9.5	QSARToolbox	-2	-3	C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H]([NH2+]CC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-],C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)[O-]	C[C@H]1[C@@H](NCC(=O)[O-])[C@@H](C)[C@@H](NCC(=O)[O-])[C@@H](C)[C@H]1NCC(=O)[O-]	mol35109	C[C@H]1[C@@H](NCC(=O)O)[C@@H](C)[C@@H](NCC(=O)O)[C@@H](C)[C@H]1NCC(=O)O
4.55999994277954	QSARToolbox	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC(F)(F)F	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)(F)F,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CC(F)(F)F	mol35110	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)(F)F
6.51999998092651	QSARToolbox	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC(F)F	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)F,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CC(F)F	mol35111	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(F)F
8.35000038146973	QSARToolbox	0	-1	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCF,C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CCF	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CCN2CCF	mol35112	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCF
9.57999992370606	QSARToolbox	-1	-2	C[C@](O)(C[C@@H](N)C(=O)O)C(=O)[O-],C[C@]([O-])(C[C@@H](N)C(=O)O)C(=O)O,C[C@](O)(C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-],C[C@](O)(C[C@@H](N)C(=O)[O-])C(=O)O	C[C@]([O-])(C[C@@H](N)C(=O)[O-])C(=O)O,C[C@]([O-])(C[C@@H](N)C(=O)O)C(=O)[O-],C[C@](O)(C[C@@H](N)C(=O)[O-])C(=O)[O-]	mol35113	C[C@](O)(C[C@@H](N)C(=O)O)C(=O)O
1.85000002384186	QSARToolbox	1	0	C[C@](O)(C[C@H](N)C(O)=[OH+])C(=O)O,C[C@]([OH2+])(C[C@H](N)C(=O)O)C(=O)O,C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)O,C[C@](O)(C[C@H](N)C(=O)O)C(O)=[OH+]	C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)O,C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)[O-],C[C@](O)(C[C@H](N)C(=O)O)C(=O)O	mol35114	C[C@](O)(C[C@H](N)C(=O)O)C(=O)O
3.84999990463257	QSARToolbox	0	-1	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)O	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)[O-],C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)[O-])[C@H]1C(=O)O	mol35115	C[C@@]1(C(=O)O)CCC[C@](C)(C(=O)O)[C@H]1C(=O)O
6.90000009536743	QSARToolbox	-1	-2	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N2CCCC2)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)N2CCCC2)C1	mol35116	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)N2CCCC2)C1
7.30000019073486	QSARToolbox	-2	-3	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
5.84999990463257	QSARToolbox	-2	-3	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)O)C1	C[C@]1(C(=O)[O-])C[C@@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
3.29999995231628	QSARToolbox	0	-1	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1	C[C@@]1(C(=O)[O-])C[C@](C)(C(=O)O)C[C@](C)(C(=O)O)C1	mol35117	C[C@]1(C(=O)O)C[C@@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
3.60999989509583	QSARToolbox	0	-1	C[C@@]1(C(=O)O)C[C@@]1(C)C(=O)O	C[C@@]1(C(=O)[O-])C[C@@]1(C)C(=O)O	mol35118	C[C@@]1(C(=O)O)C[C@@]1(C)C(=O)O
6.92000007629395	QSARToolbox	-2	-3	CC1(C(=O)O)C[C@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	CC1(C(=O)[O-])C[C@](C)(C(=O)[O-])C[C@@](C)(C(=O)[O-])C1	mol35119	C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1
4.40000009536743	QSARToolbox	0	-1	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)NC2=O	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)[N-]C2=O,C[C@]12CC(=O)[N-][C@@]1(CCC(=O)O)C(=O)NC2=O,C[C@]12CC(=O)N[C@@]1(CCC(=O)[O-])C(=O)NC2=O	mol35120	C[C@]12CC(=O)N[C@@]1(CCC(=O)O)C(=O)NC2=O
3.59999990463257	QSARToolbox	1	0	C[C]1CN([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)C(=O)NC1=O,C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=[OH+],C[C]1CN([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)C(=O)NC1=O,C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=[OH+])NC1=O	C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	mol35121	C[C]1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
4.90999984741211	QSARToolbox	0	-1	C[N+](C)(C)CCS[P@@](=O)([O-])O	""	mol35123	C[N+](C)(C)CCSP(=O)([O-])O
3.09999990463257	QSARToolbox	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1
3.1	AttenGpKa training set	0	-1	C[N+](C)(C)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1,C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)O)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23139	C[N+](C)(C)c1cc(C(=O)O)cc([S@TB12](=O)(=O)[O-])c1
2.92000007629395	QSARToolbox	5	4	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4[nH+]c(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol35124	C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
7.94000005722046	QSARToolbox	1	0	C[N+](CO)(CO)CO	C[N+](C[O-])(CO)CO	mol35125	C[N+](CO)(CO)CO
2.00999999046326	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCCC1	C[N+]1(CC(=O)[O-])CCCCC1	mol35126	C[N+]1(CC(=O)[O-])CCCCC1
3.4300000667572	QSARToolbox	1	0	C[N+]1(CCC(=O)O)CCCCC1	C[N+]1(CCC(=O)[O-])CCCCC1	mol35127	C[N+]1(CCC(=O)[O-])CCCCC1
4.1100001335144	QSARToolbox	1	0	C[N+]1(CCCC(=O)O)CCCCC1	C[N+]1(CCCC(=O)[O-])CCCCC1	mol35128	C[N+]1(CCCC(=O)[O-])CCCCC1
4.32999992370606	QSARToolbox	1	0	C[N+]1(CCCCC(=O)O)CCCCC1	C[N+]1(CCCCC(=O)[O-])CCCCC1	mol35129	C[N+]1(CCCCC(=O)[O-])CCCCC1
4.44000005722046	QSARToolbox	1	0	C[N+]1(CCCCCC(=O)O)CCCCC1	C[N+]1(CCCCCC(=O)[O-])CCCCC1	mol35130	C[N+]1(CCCCCC(=O)[O-])CCCCC1
2.09999990463257	QSARToolbox	1	0	C[N@+]1(CC(=O)[O-])CC[N@@+](C)(CC(=O)O)CC1	C[N@+]1(CC(=O)[O-])CC[N@@+](C)(CC(=O)[O-])CC1	mol35131	C[N+]1(CC(=O)[O-])CC[N+](C)(CC(=O)[O-])CC1
5.90000009536743	QSARToolbox	0	-1	CC[C@](C)([NH3+])P(=O)([O-])O,CC[C@](C)(N)P(=O)(O)O	CC[C@](C)(N)P(=O)([O-])O,CC[C@](C)([NH3+])P(=O)([O-])[O-]	mol35134	CCC(C)(N)P(=O)(O)O
3.75	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC[C@H](C)[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,CC[C@H](C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]	mol35135	CCC(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
10.2799997329712	QSARToolbox	1	0	CC[C@H](C)C[NH+]1CCCCC1	CC[C@H](C)CN1CCCCC1	mol24555	CCC(C)CN1CCCCC1
10.48	AttenGpKa training set	1	0	CC[C@H](C)C[NH+]1CCCCC1	CC[C@H](C)CN1CCCCC1	mol24555	CCC(C)CN1CCCCC1
7.6399998664856	QSARToolbox	1	0	CC[C@H](C)C[NH+]1CCc2ccccc2C1	CC[C@H](C)CN1CCc2ccccc2C1	mol24627	CCC(C)CN1CCc2ccccc2C1
8.11999988555908	QSARToolbox	1	0	CC[C@H](C)[NH+]1CCc2ccccc2C1	CC[C@H](C)N1CCc2ccccc2C1	mol24611	CCC(C)N1CCc2ccccc2C1
3.36999988555908	QSARToolbox	0	-1	CC[C@@H](C)OC(=O)c1ccccc1C(=O)O	CC[C@@H](C)OC(=O)c1ccccc1C(=O)[O-]	mol35136	CCC(C)OC(=O)c1ccccc1C(=O)O
1.05999994277954	QSARToolbox	1	0	CC[C@H](C)O[NH2+][C@H](C)C(=O)O,CC[C@H](C)ON[C@H](C)C(O)=[OH+]	CC[C@H](C)O[NH2+][C@H](C)C(=O)[O-],CC[C@H](C)ON[C@H](C)C(=O)O	mol35137	CCC(C)ONC(C)C(=O)O
5.13000011444092	QSARToolbox	1	0	CC[C@H](C)SSc1[nH]cc[nH+]1	CC[C@H](C)SSc1ncc[nH]1	mol35139	CCC(C)SSc1ncc[nH]1
3.20000004768372	QSARToolbox	0	-1	CCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1	CCC(CC)(C(=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35140	CCC(CC)(C(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
2.79999995231628	QSARToolbox	0	-1	CCC(CC)(C(=O)O)S(=O)(=O)N(C)c1ccccc1,CCC(CC)(C(=O)[O-])S(=O)(=O)[NH+](C)c1ccccc1	CCC(CC)(C(=O)[O-])S(=O)(=O)N(C)c1ccccc1	mol35141	CCC(CC)(C(=O)O)S(=O)(=O)N(C)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol35142	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
10.6400003433228	QSARToolbox	1	0	CCC(CC)[NH+]1CCCCC1	CCC(CC)N1CCCCC1	mol24554	CCC(CC)N1CCCCC1
10.84	AttenGpKa training set	1	0	CCC(CC)[NH+]1CCCCC1	CCC(CC)N1CCCCC1	mol24554	CCC(CC)N1CCCCC1
7.96000003814697	QSARToolbox	1	0	CCC(CC)[NH+]1CCc2ccccc2C1	CCC(CC)N1CCc2ccccc2C1	mol24628	CCC(CC)N1CCc2ccccc2C1
8.25	QSARToolbox	1	0	CCC(CC[NH3+])([N+](=O)[O-])[N+](=O)[O-]	CCC(CCN)([N+](=O)[O-])[N+](=O)[O-]	mol35143	CCC(CCN)([N+](=O)[O-])[N+](=O)[O-]
4.28999996185303	QSARToolbox	0	-1	CCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	CCC(CO[CH-]C(=O)O)(COCC(=O)O)COCC(=O)O,CCC(COCC(=O)[O-])(COCC(=O)O)COCC(=O)O	mol35144	CCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
4.1399998664856	QSARToolbox	0	-1	CCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	CCC(COCCC(=O)[O-])(COCCC(=O)O)COCCC(=O)O	mol35145	CCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
8.39000034332275	QSARToolbox	0	-1	CC[C@@H]([NH3+])C(=O)N[C@@H](CC)C(=O)[O-],CC[C@@H](N)C(=O)N[C@@H](CC)C(=O)O	CC[C@@H](N)C(=O)[N-][C@@H](CC)C(=O)O,CC[C@@H](N)C(=O)N[C@@H](CC)C(=O)[O-]	mol35147	CCC(N)C(=O)NC(CC)C(=O)O
9.11999988555908	QSARToolbox	0	-1	CC[C@@H]([NH3+])C(=O)N[O-],CC[C@@H](N)C(=O)NO	CC[C@@H](N)C(=O)[N-]O,CC[C@@H](N)C(=O)N[O-]	mol35148	CCC(N)C(=O)NO
4.65000009536743	QSARToolbox	1	0	CC[C@@H]([NH3+])c1cc(O)no1,CC[C@@H](N)c1cc(O)[nH+]o1,CC[C@@H](N)c1cc([OH2+])no1	CC[C@@H]([NH3+])c1cc([O-])no1,CC[C@@H](N)c1cc(O)no1	mol35149	CCC(N)c1cc(O)no1
8.14999961853027	QSARToolbox	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C(C)C)C1=O	CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N(C(C)C)C1=O	mol35150	CCC1(c2ccccc2)C(=O)NC(=O)N(C(C)C)C1=O
9.05000019073486	QSARToolbox	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)N=C1OC(C)C	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N=C1OC(C)C	mol35151	CCC1(c2ccccc2)C(=O)NC(=O)N=C1OC(C)C
8.0	QSARToolbox	0	-1	C/C=C/[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	C/C=C/[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol35152	C/C=C/C(C)C1(CC)C(=O)NC(=O)NC1=O
12.5200004577637	QSARToolbox	2	1	CCC1([C@H](C)c2ccccc2)C(=[OH+])NC(=O)NC1=[OH+],CCC1([C@H](C)c2ccccc2)C(=O)NC(=[OH+])NC1=[OH+]	CCC1([C@H](C)c2ccccc2)C(=O)NC(=O)NC1=[OH+],CCC1([C@H](C)c2ccccc2)C(=O)NC(=[OH+])NC1=O	mol35153	CCC1(C(C)c2ccccc2)C(=O)NC(=O)NC1=O
12.3199996948242	QSARToolbox	-1	-2	CCC1(C2CCCCC2)C(=O)[N-]C(=O)NC1=O	CCC1(C2CCCCC2)C(=O)[N-]C(=O)[N-]C1=O	mol35154	CCC1(C2CCCCC2)C(=O)NC(=O)NC1=O
6.55000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(Br)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(Br)cc2)C1=O	mol35155	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(Br)cc2)C1=O
6.6399998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(C)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(C)cc2)C1=O	mol35156	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(C)cc2)C1=O
6.80000019073486	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(OC)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccc(OC)cc2)C1=O	mol35157	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccc(OC)cc2)C1=O
6.3899998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(Br)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(Br)c2)C1=O	mol35158	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(Br)c2)C1=O
6.6399998664856	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(C)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(C)c2)C1=O	mol35159	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(C)c2)C1=O
6.51000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(OC)c2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2cccc(OC)c2)C1=O	mol35160	CCC1(CC)C(=O)NC(=O)N(C(=O)c2cccc(OC)c2)C1=O
6.40000009536743	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2)C1=O	mol35161	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O
6.55999994277954	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2Br)C1=O	mol35162	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2Br)C1=O
6.5	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2C)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(C(=O)c2ccccc2C)C1=O	mol35163	CCC1(CC)C(=O)NC(=O)N(C(=O)c2ccccc2C)C1=O
7.32000017166138	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	mol35164	CCC1(CC)C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
8.01000022888184	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccc(Cl)cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccc(Cl)cc2)C1=O	mol35165	CCC1(CC)C(=O)NC(=O)N(Cc2ccc(Cl)cc2)C1=O
7.48000001907349	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O	CCC1(CC)C(=O)[N-]C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O	mol35166	CCC1(CC)C(=O)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
7.23999977111816	QSARToolbox	0	-1	CCC1(CC)C(=O)N=C(OC(C)C)NC1=O	CCC1(CC)C(=O)N=C(OC(C)C)[N-]C1=O	mol35167	CCC1(CC)C(=O)N=C(OC(C)C)NC1=O
2.65000009536743	QSARToolbox	0	-1	CCC1(CC)COP(=S)(S)OC1	""	mol35168	CCC1(CC)COP(=S)(S)OC1
4.65999984741211	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)[O-])c1C	mol29811	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C
4.57	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)[O-])c1C	mol29811	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CCC(=O)O)c1C
4.48999977111816	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C\c1[nH]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C\c1[n-]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c([CH-]C(=O)O)c1C	mol35169	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c(CC(=O)O)c1C
4.30000019073486	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(/C=C2/N=C(/C=C3/NC(=O)C(C)=C3CC)C(C)=C2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)[N-]/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C	mol35170	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)C(CCC(=O)O)=C1C
3.90000009536743	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(/C=C2/N=C(/C=C3/NC(=O)C(C)=C3CC)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/C1=[NH+]/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C	mol35171	CCC1=C(C)C(=O)N/C1=C/C1=N/C(=C/c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
4.67999982833862	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C)c(CCC(=O)O)c1C	mol35172	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CCC(=O)O)c1C
4.59000015258789	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c([CH-]C(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C)c(CC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)[O-])c1C	mol35173	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C)c(CC(=O)O)c1C
4.5	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CC)c(CCC(=O)O)c1C	mol30158	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CC)c1C
4.19999980926514	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C/c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C	mol35174	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
4.19999980926514	QSARToolbox	0	-1	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)[N-]/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C,CCC1=C(C)C(=O)N/C1=C/c1[n-]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol35175	CCC1=C(C)C(=O)N/C1=C/c1[nH]c(C(C)(C)c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
7.67999982833862	QSARToolbox	1	0	CCC1=C(c2ccc(Cl)cc2)N2CC[NH+]=C2S1	CCC1=C(c2ccc(Cl)cc2)N2CCN=C2S1	mol35176	CCC1=C(c2ccc(Cl)cc2)N2CCN=C2S1
3.27999997138977	QSARToolbox	1	0	CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)C1	CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)C1,CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1,CCC1C[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])C1,CCC1CN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)C1,CCC1CN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])C1	mol35177	CCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
3.97000002861023	QSARToolbox	0	-1	CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CC[CH-]C(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol30301	CCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
4.15	AttenGpKa training set	0	-1	CCCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CC[CH-]C(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol30301	CCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
10.2799997329712	QSARToolbox	0	-1	CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN,CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCC[NH3+]	CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[N-]CCCCCCCCCCCCN,CCCC(=O)N[C@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCCCCCCN,CCCC(=O)[N-][C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN	mol35178	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN
9.31999969482422	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCC[NH2+]CCCN	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCCCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCC[NH3+]	mol35179	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
9.71000003814697	QSARToolbox	2	1	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCC[NH2+]CCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCC[NH3+]	CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCCCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCCN	mol35180	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN
9.47000026702881	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCC[NH3+]	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCC[NH2+]CCCCOCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCNCCCCOCCCN	mol35181	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCOCCCN
9.22999954223633	QSARToolbox	2	1	CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+],CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCC[NH3+]	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCC[NH2+]CCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCCCOCCCCNCCCN,CCCC(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCC[NH3+],CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCC[NH2+]CCC[NH3+]	mol35182	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCNCCCN
10.0100002288818	QSARToolbox	0	-1	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCC[NH3+]	CCCC(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)NCCCOCCCCOCCCN,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]CCCOCCCCOCCCN	mol35183	CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCOCCCCOCCCN
14.1899995803833	QSARToolbox	-1	-2	CCCC(=O)[N-][C@H](O)C(Cl)(Cl)Cl,CCCC(=O)N[C@H]([O-])C(Cl)(Cl)Cl	CCCC(=O)[N-][C@H]([O-])C(Cl)(Cl)Cl	mol35184	CCCC(=O)NC(O)C(Cl)(Cl)Cl
8.56999969482422	QSARToolbox	-1	-2	CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O	CCCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN([O-])C(C)=O,CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN([O-])C(C)=O,CCCC(=O)[N-]CCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)[N-]CCCCCN(O)C(C)=O	mol35185	CCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O
8.5	QSARToolbox	1	0	CCCC(=O)Nc1ccc(OC[C@@H](C[NH2+]C(C)C)OC(=O)C2CC2)c(C(C)=O)c1,CCCC(=[OH+])Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1,CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=[OH+])c1,CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=[OH+])C2CC2)c(C(C)=O)c1	CCCC(=O)Nc1ccc(OC[C@@H](CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1	mol35186	CCCC(=O)Nc1ccc(OCC(CNC(C)C)OC(=O)C2CC2)c(C(C)=O)c1
3.75	QSARToolbox	0	-1	CCCC(=O)Oc1ccccc1C(=O)O	CCCC(=O)Oc1ccccc1C(=O)[O-]	mol35187	CCCC(=O)Oc1ccccc1C(=O)O
3.0	QSARToolbox	0	-1	CCC[C@H](C(=O)O)[As](=O)(O)O	CCC[C@H](C(=O)[O-])[As](=O)(O)O,CCC[C@H](C(=O)O)[As](=O)([O-])O	mol35188	CCCC(C(=O)O)[As](=O)(O)O
2.55999994277954	QSARToolbox	0	-1	CCC[C@@H](C(=O)O)[Se@@](=O)O	CCC[C@@H](C(=O)O)[Se@@](=O)[O-],CCC[C@@H](C(=O)[O-])[Se@@](=O)O	mol35189	CCCC(C(=O)O)[Se](=O)O
10.7200002670288	QSARToolbox	1	0	CCC[C@@H](C)[NH+]1CCCCC1	CCC[C@@H](C)N1CCCCC1	mol24559	CCCC(C)N1CCCCC1
10.92	AttenGpKa training set	1	0	CCC[C@@H](C)[NH+]1CCCCC1	CCC[C@@H](C)N1CCCCC1	mol24559	CCCC(C)N1CCCCC1
8.10999965667725	QSARToolbox	1	0	CCC[C@@H](C)[NH+]1CCc2ccccc2C1	CCC[C@@H](C)N1CCc2ccccc2C1	mol24626	CCCC(C)N1CCc2ccccc2C1
9.35000038146973	QSARToolbox	0	-1	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	CCC[C@H](N)C(=O)N[O-],CCC[C@H](N)C(=O)[N-]O	mol31396	CCCC(N)C(=O)NO
7.31	AttenGpKa training set	1	0	CCC[C@H]([NH3+])C(=O)NO,CCC[C@H](N)C(=[OH+])NO	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	mol31396	CCCC(N)C(=O)NO
9.53	AttenGpKa training set	0	-1	CCC[C@H](N)C(=O)NO,CCC[C@H]([NH3+])C(=O)N[O-]	CCC[C@H](N)C(=O)N[O-],CCC[C@H](N)C(=O)[N-]O	mol31396	CCCC(N)C(=O)NO
4.69000005722046	QSARToolbox	1	0	CCC[C@H](N)c1cc(O)[nH+]o1,CCC[C@H]([NH3+])c1cc(O)no1,CCC[C@H](N)c1cc([OH2+])no1	CCC[C@H](N)c1cc(O)no1,CCC[C@H]([NH3+])c1cc([O-])no1	mol35190	CCCC(N)c1cc(O)no1
12.0600004196167	QSARToolbox	-1	-2	CCCC1(CC)C(=O)[N-]C(=O)NC1=O	CCCC1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol35191	CCCC1(CC)C(=O)NC(=O)NC1=O
6.25	QSARToolbox	0	-1	CCC[C@@H]1N[C@H](C(=O)O)CS1,CCC[C@@H]1[NH2+][C@H](C(=O)[O-])CS1	CCC[C@@H]1N[C@H](C(=O)[O-])CS1	mol35192	CCCC1N[C@H](C(=O)O)CS1
2.67000007629395	QSARToolbox	1	0	CCCCC#Cc1cccc[nH+]1	CCCCC#Cc1ccccn1	mol35193	CCCCC#Cc1ccccn1
3.65000009536743	QSARToolbox	0	-1	C=C(CC)[C@@](CCCC)(C(=O)O)C(=O)OC	C=C(CC)[C@@](CCCC)(C(=O)[O-])C(=O)OC	mol35194	C=C(CC)C(CCCC)(C(=O)O)C(=O)OC
3.07999992370605	QSARToolbox	0	-1	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCCC[C@H](CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol35195	CCCCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
11.3999996185303	QSARToolbox	0	-1	CCCC[C@@H](CC)CNC(=N)NC(=N)N	CCCC[C@@H](CC)CNC(=N)NC(=N)[NH-],CCCC[C@@H](CC)CNC(=N)NC(=[N-])N,CCCC[C@@H](CC)C[N-]C(=N)NC(=N)N,CCCC[C@@H](CC)CNC(=N)[N-]C(=N)N,CCCC[C@@H](CC)CNC(=[N-])NC(=N)N	mol35196	CCCCC(CC)CNC(=N)NC(=N)N
6.55999994277954	QSARToolbox	0	-1	CCCCC1(Br)C(=O)NC(=O)NC1=O	CCCCC1(Br)C(=O)[N-]C(=O)NC1=O	mol35197	CCCCC1(Br)C(=O)NC(=O)NC1=O
7.26999998092651	QSARToolbox	0	-1	C=CCC1(CCCC)C(=O)NC(=S)NC1=O	C=CCC1(CCCC)C(=O)[N-]C(=S)NC1=O	mol11647	C=CCC1(CCCC)C(=O)NC(=S)NC1=O
9.80000019073486	QSARToolbox	1	0	CCCCCC(=N[NH+](C)C)NN(C)C,CCCCCC(NN(C)C)=[NH+]N(C)C,CCCCCC(=NN(C)C)N[NH+](C)C	CCCCCC(=NN(C)C)NN(C)C	mol35198	CCCCCC(=NN(C)C)NN(C)C
4.07000017166138	QSARToolbox	0	-1	CCCCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CCCCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30328	CCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
5.09	AttenGpKa training set	0	-1	CCCCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CCCCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30328	CCCCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
11.039999961853	QSARToolbox	-4	-5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O,CCCCCCCCCCCCCCCC(=O)OC[C@H](C[NH+](CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-],CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol35201	CCCCCCCCCCCCCCCC(=O)OC[C@H](CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.36999988555908	QSARToolbox	0	-1	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O	CCCCCCCCCCCCCCCC(=O)OP(=O)([O-])O	mol35202	CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O
5.48000001907349	QSARToolbox	4	3	""	""	mol35204	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CNC(=O)C(CCCNCCCN)NCCCN
1.21000003814697	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[NH2+]c1ccccc1	CCCCCCCCCCCCCCCCNc1ccccc1	mol35205	CCCCCCCCCCCCCCCCNc1ccccc1
6.30999994277954	QSARToolbox	1	0	CCCCCCCCCCCCN(C)Cc1cccc(C)[nH+]1,CCCCCCCCCCCC[NH+](C)Cc1cccc(C)n1	CCCCCCCCCCCCN(C)Cc1cccc(C)n1	mol35206	CCCCCCCCCCCCN(C)Cc1cccc(C)n1
5.40999984741211	QSARToolbox	2	1	CCCCCCCCCCCC[NH+](C)Cc1cc[nH+]cc1	CCCCCCCCCCCC[NH+](C)Cc1ccncc1,CCCCCCCCCCCCN(C)Cc1cc[nH+]cc1	mol35207	CCCCCCCCCCCCN(C)Cc1ccncc1
4.57999992370606	QSARToolbox	2	1	CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1cccc[nH+]1	CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)Cc1ccccn1,CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1cccc[nH+]1	mol35208	CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1ccccn1
2.0	QSARToolbox	1	0	CCCCCCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+]	CCCCCCCCCCCCN(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O,CCCCCCCCCCCC[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O,CCCCCCCCCCCC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-],CCCCCCCCCCCC[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]	mol35209	CCCCCCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
3.80999994277954	QSARToolbox	1	0	CCCCCCCCCCCC[NH+]1CCSCCSCCCSCCSCC1	CCCCCCCCCCCCN1CCSCCSCCCSCCSCC1	mol35210	CCCCCCCCCCCCN1CCSCCSCCCSCCSCC1
5.07999992370606	QSARToolbox	2	1	CCCCCCCCCCCC[NH2+]Cc1cccc[nH+]1	CCCCCCCCCCCCNCc1cccc[nH+]1,CCCCCCCCCCCC[NH2+]Cc1ccccn1	mol35211	CCCCCCCCCCCCNCc1ccccn1
6.65000009536743	QSARToolbox	1	0	CCCCCCCCCCCCNCc1cc[nH+]cc1,CCCCCCCCCCCC[NH2+]Cc1ccncc1	CCCCCCCCCCCCNCc1ccncc1	mol35212	CCCCCCCCCCCCNCc1ccncc1
3.73000001907349	QSARToolbox	1	0	CCCCCCCCCCCCc1cccc[nH+]1	CCCCCCCCCCCCc1ccccn1	mol35213	CCCCCCCCCCCCc1ccccn1
3.15000009536743	QSARToolbox	1	0	CCCCCCCCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCCCCCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCCCCCCCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+]	CCCCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCCCCCCCCCOC(=O)C[C@@H](NCCO)C(=O)O	mol35214	CCCCCCCCCCOC(=O)CC(NCCO)C(=O)O
4.09999990463257	QSARToolbox	0	-1	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)[O-],[CH2-]C1=C(/C=C(\CCCCCCCCC)C(=O)O)C(=O)C(OC)=C(OC)C1=O	mol29979	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
4.1	AttenGpKa training set	0	-1	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)[O-],[CH2-]C1=C(/C=C(\CCCCCCCCC)C(=O)O)C(=O)C(OC)=C(OC)C1=O	mol29979	CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
7.07999992370606	QSARToolbox	1	0	CCCCCCCCN1CC[NH+](c2ccccc2)CC1,CCCCCCCC[NH+]1CCN(c2ccccc2)CC1	CCCCCCCCN1CCN(c2ccccc2)CC1	mol24670	CCCCCCCCN1CCN(c2ccccc2)CC1
7.40999984741211	QSARToolbox	1	0	CCCCCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCCCCN1CCN(c2ccccc2OC)CC1	mol24682	CCCCCCCCN1CCN(c2ccccc2OC)CC1
1.74000000953674	QSARToolbox	1	0	C[n+]1cc([O-])cc[nH+]1,C[n+]1cc(O)ccn1	[CH2-][n+]1cc(O)ccn1,C[n+]1cc([O-])ccn1	mol35216	C[n+]1cc([O-])ccn1
1.72000002861023	QSARToolbox	1	0	C[n+]1ccc(C(=O)O)cc1	C[n+]1ccc(C(=O)[O-])cc1,[CH2-][n+]1ccc(C(=O)O)cc1	mol35217	C[n+]1ccc(C(=O)[O-])cc1
7.09000015258789	QSARToolbox	1	0	C[n+]1ccc2ccc(O)cc2c1	[CH2-][n+]1ccc2ccc(O)cc2c1,C[n+]1ccc2ccc([O-])cc2c1	mol35218	C[n+]1ccc2ccc([O-])cc2c1
7.32999992370606	QSARToolbox	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
9.02000045776367	QSARToolbox	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
7.33	AttenGpKa training set	1	0	[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O,C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-]	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/[O-],[CH2-][n+]1cccc(OCCCOc2ccc[n+]([CH2-])c2/C=N/O)c1/C=N/O,[CH2-][n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/[O-])c1/C=N/O	mol31653	C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
6.80999994277954	QSARToolbox	1	0	C[n+]1cccc2cccc(O)c21	[CH2-][n+]1cccc2cccc(O)c21,C[n+]1cccc2cccc([O-])c21	mol35219	C[n+]1cccc2cccc([O-])c21
6.80000019073486	QSARToolbox	1	0	C[n+]1cccc2cccc(O)c21	[CH2-][n+]1cccc2cccc(O)c21,C[n+]1cccc2cccc([O-])c21	mol35219	C[n+]1cccc2cccc([O-])c21
4.5	QSARToolbox	0	-1	C/C(=C\c1ccc(O)c(O)c1)C(=O)O	C/C(=C\c1ccc(O)c(O)c1)C(=O)[O-],C/C(=C\c1ccc([O-])c(O)c1)C(=O)O,C/C(=C\c1ccc(O)c([O-])c1)C(=O)O	mol35220	C/C(=C\c1ccc(O)c(O)c1)C(=O)O
11.4300003051758	QSARToolbox	-1	-2	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	C/C(=N\[O-])C(=O)[O-]	mol22200	C/C(=N\O)C(=O)O
3.33	AttenGpKa training set	0	-1	C/C(=[NH+]\O)C(=O)[O-],C/C(=N\O)C(=O)O	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	mol22200	C/C(=N\O)C(=O)O
11.61	AttenGpKa training set	-1	-2	C/C(=N\O)C(=O)[O-],C/C(=N\[O-])C(=O)O	C/C(=N\[O-])C(=O)[O-]	mol22200	C/C(=N\O)C(=O)O
9.10000038146973	QSARToolbox	0	-1	C/C(=N/O)C(=O)CO	C/C(=N/O)C(=O)[CH-]O,C/C(=N/[O-])C(=O)CO,C/C(=N/O)C(=O)C[O-]	mol35222	C/C(=N/O)C(=O)CO
9.07999992370606	QSARToolbox	-1	-2	N[C-](Cc1ccc(O)c(O)c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])O,N[C@H](Cc1ccc([O-])c(O)c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc([O-])c([O-])c1)P(=O)(O)O,N[C@H](Cc1ccc(O)c([O-])c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-],[NH3+][C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])O	[NH3+][C@H](Cc1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C-](Cc1ccc(O)c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])O,N[C-](Cc1ccc([O-])c(O)c1)P(=O)(O)O,N[C@H](Cc1ccc([O-])c([O-])c1)P(=O)(O)O,[NH3+][C@H](Cc1ccc(O)c([O-])c1)P(=O)([O-])[O-],[NH3+][C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C-](Cc1ccc(O)c([O-])c1)P(=O)(O)O,N[C@H](Cc1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-]	mol35223	NC(Cc1ccc(O)c(O)c1)P(=O)(O)O
8.10000038146973	QSARToolbox	-1	-2	N[C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol35224	NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
12.6199998855591	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)O,N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-]	mol35225	NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
9.55000019073486	QSARToolbox	-1	-2	[NH3+][C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-],N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)O,N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)[O-]	N[C@@H](Cc1ccc(Oc2ccc([O-])cc2)cc1)C(=O)[O-]	mol35225	NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
2.66000008583069	QSARToolbox	2	1	N=C(N)NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(O)=[OH+],NC(=[NH2+])NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(O)=[OH+],N=C(N)NCCC[C@@H](NC(=[OH+])[C@H]([NH3+])Cc1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(O)=[OH+],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O	N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(O)=[OH+],N=C(N)NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O,NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-],NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O,N=C(N)NCCC[C@@H](NC(=[OH+])[C@H](N)Cc1ccccc1)C(=O)O	mol35226	N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O
6.78000020980835	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NO,N[C@@H](Cc1ccccc1)C(=[OH+])NO	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	mol31423	NC(Cc1ccccc1)C(=O)NO
6.9	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NO,N[C@@H](Cc1ccccc1)C(=[OH+])NO	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	mol31423	NC(Cc1ccccc1)C(=O)NO
9.05	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)NO	N[C@@H](Cc1ccccc1)C(=O)N[O-],N[C@@H](Cc1ccccc1)C(=O)[N-]O	mol31423	NC(Cc1ccccc1)C(=O)NO
10.7600002288818	QSARToolbox	-1	-2	N[C@@H](Cc1ccccc1)P(=O)([O-])O,N[C-](Cc1ccccc1)P(=O)(O)O,[NH3+][C@@H](Cc1ccccc1)P(=O)([O-])[O-]	N[C@@H](Cc1ccccc1)P(=O)([O-])[O-],N[C-](Cc1ccccc1)P(=O)([O-])O	mol35228	NC(Cc1ccccc1)P(=O)(O)O
6.59999990463257	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(Cl)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)[nH+]c1N	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N	mol29656	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N
6.6	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(Cl)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(Cl)nc1N,N=C(N)NC(=O)c1nc(Cl)c(Cl)[nH+]c1N	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N	mol29656	N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N
5.44999980926514	QSARToolbox	1	0	NC(=[NH2+])NC(=O)c1nc(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c(O)nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c([OH2+])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(O)nc1N	N=C(N)NC(=O)c1nc(Cl)c([O-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)nc1N	mol29624	N=C(N)NC(=O)c1nc(Cl)c(O)nc1N
5.45	AttenGpKa training set	1	0	NC(=[NH2+])NC(=O)c1nc(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c(O)nc1[NH3+],N=C(N)NC(=O)c1nc(Cl)c([OH2+])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c(O)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(O)nc1N	N=C(N)NC(=O)c1nc(Cl)c([O-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([O-])nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([O-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(O)nc1N	mol29624	N=C(N)NC(=O)c1nc(Cl)c(O)nc1N
4.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Cl)c(S)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(Cl)c(S)nc1N,NC(=[NH2+])NC(=[OH+])c1nc(Cl)c([S-])nc1N,NC(=[NH2+])NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c(S)nc1N,NC(=[NH2+])NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=[OH+])c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1[NH3+],N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1[NH3+]	N=C(N)NC(=[OH+])c1nc(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c(S)nc1N,N=C(N)NC(=O)c1[nH+]c(Cl)c([S-])nc1N,N=C(N)NC(=O)c1nc(Cl)c([S-])nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(Cl)c([S-])nc1N	mol29653	N=C(N)NC(=O)c1nc(Cl)c(S)nc1N
7.09999990463257	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1nc(Cl)cnc1N,N=C(N)NC(=O)c1[nH+]c(Cl)cnc1N,NC(=[NH2+])NC(=O)c1nc(Cl)cnc1N,N=C(N)NC(=O)c1nc(Cl)c[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)cnc1[NH3+]	N=C(N)NC(=O)c1nc(Cl)cnc1N	mol29593	N=C(N)NC(=O)c1nc(Cl)cnc1N
7.1	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1nc(Cl)cnc1N,N=C(N)NC(=O)c1[nH+]c(Cl)cnc1N,NC(=[NH2+])NC(=O)c1nc(Cl)cnc1N,N=C(N)NC(=O)c1nc(Cl)c[nH+]c1N,N=C(N)NC(=O)c1nc(Cl)cnc1[NH3+]	N=C(N)NC(=O)c1nc(Cl)cnc1N	mol29593	N=C(N)NC(=O)c1nc(Cl)cnc1N
9.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(F)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)nc1[NH3+],NC(=[NH2+])NC(=O)c1nc(F)c(N)nc1N,N=C(N)NC(=O)c1nc(F)c(N)[nH+]c1N,N=C(N)NC(=[OH+])c1nc(F)c(N)nc1N	N=C(N)NC(=O)c1nc(F)c(N)nc1N	mol29590	N=C(N)NC(=O)c1nc(F)c(N)nc1N
8.22000026702881	QSARToolbox	1	0	NC(=[NH2+])NC(=O)c1nc(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)[nH+]c1N,N=C(N)NC(=O)c1[nH+]c(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1[NH3+],N=C(N)NC(=O)c1nc(SC(F)(F)F)c([NH3+])nc1N,N=C(N)NC(=[OH+])c1nc(SC(F)(F)F)c(N)nc1N	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N	mol29790	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N
8.22	AttenGpKa training set	1	0	NC(=[NH2+])NC(=O)c1nc(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)[nH+]c1N,N=C(N)NC(=O)c1[nH+]c(SC(F)(F)F)c(N)nc1N,N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1[NH3+],N=C(N)NC(=O)c1nc(SC(F)(F)F)c([NH3+])nc1N,N=C(N)NC(=[OH+])c1nc(SC(F)(F)F)c(N)nc1N	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N	mol29790	N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N
9.0	QSARToolbox	1	0	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1[NH3+],N=C(N)NC(=[OH+])c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)[nH+]c1N,NC(=[NH2+])NC(=O)c1nc(Sc2ccccc2)c(N)nc1N,N=C(N)NC(=O)c1nc(Sc2ccccc2)c([NH3+])nc1N,N=C(N)NC(=O)c1[nH+]c(Sc2ccccc2)c(N)nc1N	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N	mol29813	N=C(N)NC(=O)c1nc(Sc2ccccc2)c(N)nc1N
9.30000019073486	QSARToolbox	1	0	N=C(N)NC(=[OH+])c1ncc(N)nc1N,N=C(N)NC(=O)c1ncc(N)[nH+]c1N,N=C(N)NC(=O)c1ncc(N)nc1[NH3+],N=C(N)NC(=O)c1ncc([NH3+])nc1N,NC(=[NH2+])NC(=O)c1ncc(N)nc1N,N=C(N)NC(=O)c1[nH+]cc(N)nc1N	N=C(N)NC(=O)c1ncc(N)nc1N	mol29568	N=C(N)NC(=O)c1ncc(N)nc1N
9.3	AttenGpKa training set	1	0	N=C(N)NC(=[OH+])c1ncc(N)nc1N,N=C(N)NC(=O)c1ncc(N)[nH+]c1N,N=C(N)NC(=O)c1ncc(N)nc1[NH3+],N=C(N)NC(=O)c1ncc([NH3+])nc1N,NC(=[NH2+])NC(=O)c1ncc(N)nc1N,N=C(N)NC(=O)c1[nH+]cc(N)nc1N	N=C(N)NC(=O)c1ncc(N)nc1N	mol29568	N=C(N)NC(=O)c1ncc(N)nc1N
2.54999995231628	QSARToolbox	0	-1	N#CN=C(N)NC#N	N#CN=C(N)[N-]C#N,N#CN=C([NH-])NC#N	mol35229	N#CN=C(N)NC#N
8.27999973297119	QSARToolbox	0	-1	NC(=N[N+](=O)[O-])N/N=C\C=C\c1ccccc1	[NH-]C(=N[N+](=O)[O-])N/N=C\C=C\c1ccccc1,NC(=N[N+](=O)[O-])[N-]/N=C\C=C\c1ccccc1	mol35230	NC(=N[N+](=O)[O-])NN=C/C=C/c1ccccc1
4.09999990463257	QSARToolbox	0	-1	NC(O)=C(O)c1ccccc1,[NH3+]C(O)=C([O-])c1ccccc1,[NH3+]C([O-])=C(O)c1ccccc1	[NH3+]C([O-])=C([O-])c1ccccc1,NC([O-])=C(O)c1ccccc1,NC(O)=C([O-])c1ccccc1	mol35231	NC(O)=C(O)c1ccccc1
9.0	QSARToolbox	-2	-3	N[C-](c1ccc(O)c(O)c1)P(=O)([O-])O,[NH3+][C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])O,[NH3+][C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])[O-],[NH3+][C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C@@H](c1ccc(O)c(O)c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c([O-])c1)P(=O)(O)O,N[C-](c1ccc([O-])c(O)c1)P(=O)(O)O,N[C-](c1ccc(O)c([O-])c1)P(=O)(O)O,N[C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])O	N[C-](c1ccc([O-])c(O)c1)P(=O)([O-])O,N[C@@H](c1ccc(O)c([O-])c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])O,N[C-](c1ccc(O)c(O)c1)P(=O)([O-])[O-],[NH3+][C@@H](c1ccc([O-])c([O-])c1)P(=O)([O-])[O-],N[C@@H](c1ccc([O-])c(O)c1)P(=O)([O-])[O-],N[C-](c1ccc(O)c([O-])c1)P(=O)([O-])O,N[C-](c1ccc([O-])c([O-])c1)P(=O)(O)O	mol35232	NC(c1ccc(O)c(O)c1)P(=O)(O)O
3.36999988555908	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(O)=[OH+],[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	mol35233	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
2.70000004768372	QSARToolbox	1	0	NCC(=O)N[C@H](C(=O)O)[C@H](CC(O)=[OH+])C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O,NCC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(O)=[OH+],NCC(=O)N[C@H](C(O)=[OH+])[C@H](CC(=O)O)C(=O)O,NCC(=[OH+])N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O	[NH3+]CC(=O)N[C@H](C(=O)[O-])[C@H](CC(=O)O)C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)[O-],NCC(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O	mol35234	NCC(=O)NC(C(=O)O)C(CC(=O)O)C(=O)O
3.23000001907349	QSARToolbox	1	0	NCC(=O)N[C@H](CO)C(=O)NCC(O)=[OH+],NCC(=O)N[C@H](CO)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@H](CO)C(=O)NCC(=O)O,NCC(=O)N[C@H](C[OH2+])C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)O	[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](CO)C(=O)NCC(=O)O	mol35235	NCC(=O)NC(CO)C(=O)NCC(=O)O
7.98999977111816	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@H](CO)C(=O)NCC(=O)[O-],NCC(=O)N[C@H](CO)C(=O)NCC(=O)O	NCC(=O)[N-][C@H](CO)C(=O)NCC(=O)O,NCC(=O)N[C@H](CO)C(=O)[N-]CC(=O)O,NCC(=O)N[C@H](C[O-])C(=O)NCC(=O)O,NCC(=O)N[C@H](CO)C(=O)NCC(=O)[O-]	mol35235	NCC(=O)NC(CO)C(=O)NCC(=O)O
2.96000003814697	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)O,NCC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],NCC(=O)[N-][C@@H](CO[P@](=O)(O)Oc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-],NCC(=O)N[C@@H](CO[P@](=O)([O-])Oc1ccccc1)C(=O)O	mol35237	NCC(=O)NC(COP(=O)(O)Oc1ccccc1)C(=O)O
2.90000009536743	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](COP(=O)(O)O)C(=O)[O-],NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])O)C(=O)O	NCC(=O)[N-][C@@H](COP(=O)(O)O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)O,NCC(=O)N[C@@H](COP(=O)([O-])O)C(=O)O,[NH3+]CC(=O)N[C@@H](COP(=O)([O-])O)C(=O)[O-],NCC(=O)N[C@@H](COP(=O)(O)O)C(=O)[O-]	mol35238	NCC(=O)NC(COP(=O)(O)O)C(=O)O
3.17000007629395	QSARToolbox	1	0	NCC(=O)NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)O,NCC(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)O,[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(O)=[OH+]	[NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O	mol35239	NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
2.91000008583069	QSARToolbox	1	0	NCC(=[OH+])NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(O)=[OH+]	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O	mol35240	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O
8.34000015258789	QSARToolbox	-1	-2	[NH3+]CC(=O)NCP(=O)([O-])[O-],NCC(=O)NCP(=O)([O-])O,NCC(=O)N[CH-]P(=O)(O)O,NCC(=O)[N-]CP(=O)(O)O	NCC(=O)N[CH-]P(=O)([O-])O,NCC(=O)[N-]CP(=O)([O-])O,NCC(=O)[N-][CH-]P(=O)(O)O,NCC(=O)NCP(=O)([O-])[O-]	mol35241	NCC(=O)NCP(=O)(O)O
6.19000005722046	QSARToolbox	0	-1	[NH3+]CC(=O)NCP(=O)([O-])O,NCC(=O)NCP(=O)(O)O	[NH3+]CC(=O)NCP(=O)([O-])[O-],NCC(=O)NCP(=O)([O-])O,NCC(=O)N[CH-]P(=O)(O)O,NCC(=O)[N-]CP(=O)(O)O	mol35241	NCC(=O)NCP(=O)(O)O
1.62000000476837	QSARToolbox	3	2	NCC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1	NCC(=[OH+])Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,NCC(=[OH+])Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=[OH+])c1ccccn1,[NH3+]CC(=O)Nc1ccc(Br)cc1C(=O)c1cccc[nH+]1,[NH3+]CC(=[OH+])Nc1ccc(Br)cc1C(=O)c1ccccn1,NCC(=O)Nc1ccc(Br)cc1C(=[OH+])c1cccc[nH+]1	mol35242	NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccn1
8.52000045776367	QSARToolbox	1	0	NCC(=[OH+])Nc1ccc(Cl)cc1,[NH3+]CC(=O)Nc1ccc(Cl)cc1	NCC(=O)Nc1ccc(Cl)cc1	mol35243	NCC(=O)Nc1ccc(Cl)cc1
6.28999996185303	QSARToolbox	1	0	NCC(=[OH+])Nc1ccc(Cl)cc1,[NH3+]CC(=O)Nc1ccc(Cl)cc1	NCC(=O)Nc1ccc(Cl)cc1	mol35243	NCC(=O)Nc1ccc(Cl)cc1
7.42000007629395	QSARToolbox	1	0	[NH3+]C[C@@H](Cl)CBr	NC[C@@H](Cl)CBr	mol35244	NCC(Cl)CBr
5.84999990463257	QSARToolbox	1	0	[NH3+]CC(F)(F)C(F)F	NCC(F)(F)C(F)F	mol35245	NCC(F)(F)C(F)F
5.71999979019165	QSARToolbox	-1	-2	NCC([O-])(P(=O)(O)O)P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)(O)O,[NH3+]CC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)(O)O	[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])O,NCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)([O-])O	mol35246	NCC(O)(P(=O)(O)O)P(=O)(O)O
9.35999965667725	QSARToolbox	-2	-3	[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])O,NCC(O)(P(=O)([O-])[O-])P(=O)(O)O,NCC([O-])(P(=O)([O-])O)P(=O)(O)O,NCC(O)(P(=O)([O-])O)P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC([O-])(P(=O)([O-])O)P(=O)([O-])O	NCC([O-])(P(=O)([O-])[O-])P(=O)(O)O,[NH3+]CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-],NCC(O)(P(=O)([O-])[O-])P(=O)([O-])O,[NH3+]CC([O-])(P(=O)([O-])[O-])P(=O)([O-])O,NCC([O-])(P(=O)([O-])O)P(=O)([O-])O	mol35246	NCC(O)(P(=O)(O)O)P(=O)(O)O
8.35000038146973	QSARToolbox	1	0	NC[C@H]([OH2+])CBr,[NH3+]C[C@H](O)CBr	NC[C@H](O)CBr	mol35247	NCC(O)CBr
8.52000045776367	QSARToolbox	0	-1	[NH3+]C[C@@H](OS(=O)(=O)[O-])c1ccccc1,NC[C@@H](OS(=O)(=O)O)c1ccccc1	NC[C@@H](OS(=O)(=O)[O-])c1ccccc1	mol35248	NCC(OS(=O)(=O)O)c1ccccc1
9.85999965667725	QSARToolbox	0	-1	[NH3+]CCC(=O)NCCC(=O)[O-],NCCC(=O)NCCC(=O)O	NCCC(=O)[N-]CCC(=O)O,NCCC(=O)NCCC(=O)[O-]	mol35249	NCCC(=O)NCCC(=O)O
8.80000019073486	QSARToolbox	1	0	[NH3+]CCC(F)(Cl)Cl	NCCC(F)(Cl)Cl	mol35250	NCCC(F)(Cl)Cl
7.5	QSARToolbox	1	0	[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol35251	NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
10.0799999237061	QSARToolbox	1	0	[NH3+]CCCCCCNc1ccc([N+](=O)[O-])cc1,NCCCCCC[NH2+]c1ccc([N+](=O)[O-])cc1	NCCCCCCNc1ccc([N+](=O)[O-])cc1	mol35252	NCCCCCCNc1ccc([N+](=O)[O-])cc1
10.1899995803833	QSARToolbox	1	0	[NH3+]CCCCNc1ccc([N+](=O)[O-])cc1,NCCCC[NH2+]c1ccc([N+](=O)[O-])cc1	NCCCCNc1ccc([N+](=O)[O-])cc1	mol35253	NCCCCNc1ccc([N+](=O)[O-])cc1
5.34999990463257	QSARToolbox	4	3	[NH3+]CCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1	[NH3+]CCCN1CCOCC[NH+](CCC[NH3+])CCSCC1,NCCC[NH+]1CCOCC[NH+](CCC[NH3+])CCSCC1	mol35254	NCCCN1CCOCCN(CCCN)CCSCC1
3.19000005722046	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCOCCOCCSCC1	[NH3+]CCCN1CCSCCOCCOCCSCC1,NCCC[NH+]1CCSCCOCCOCCSCC1	mol35255	NCCCN1CCSCCOCCOCCSCC1
6.92999982833862	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCOCCSCC1	NCCC[NH+]1CCSCCOCCSCC1,[NH3+]CCCN1CCSCCOCCSCC1	mol35256	NCCCN1CCSCCOCCSCC1
5.80000019073486	QSARToolbox	2	1	[NH3+]CCC[NH+]1CCSCCSCCSCC1	NCCC[NH+]1CCSCCSCCSCC1,[NH3+]CCCN1CCSCCSCCSCC1	mol35257	NCCCN1CCSCCSCCSCC1
10.0500001907349	QSARToolbox	1	0	NCCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCCNc1ccc([N+](=O)[O-])cc1	NCCCNc1ccc([N+](=O)[O-])cc1	mol35258	NCCCNc1ccc([N+](=O)[O-])cc1
5.11999988555908	QSARToolbox	0	-1	NCCCSP(=O)(O)O	""	mol35259	NCCCSP(=O)(O)O
5.36999988555908	QSARToolbox	1	0	NCCCc1cc(O)[nH+]o1,NCCCc1cc([OH2+])no1,[NH3+]CCCc1cc(O)no1	NCCCc1cc(O)no1,[NH3+]CCCc1cc([O-])no1	mol35260	NCCCc1cc(O)no1
10.2399997711182	QSARToolbox	2	1	NCC[NH+](CCN)CCC[NH+](CCN)CCN,NCCN(CCN)CCCN(CC[NH3+])CC[NH3+],NCCN(CC[NH3+])CCC[NH+](CCN)CCN,NCCN(CCN)CCC[NH+](CCN)CC[NH3+],NCCN(CC[NH3+])CCCN(CCN)CC[NH3+]	NCCN(CCN)CCCN(CCN)CC[NH3+],NCCN(CCN)CCC[NH+](CCN)CCN	mol35261	NCCN(CCN)CCCN(CCN)CCN
8.60000038146973	QSARToolbox	1	0	NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)CCc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)CCc2ccc1cc2	NCCN1CCCCCCN(CCN)c2ccc(cc2)CCc2ccc1cc2	mol35262	NCCN1CCCCCCN(CCN)c2ccc(cc2)CCc2ccc1cc2
8.64999961853027	QSARToolbox	3	2	NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2	NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCC[NH+](CCN)c2ccc(cc2)Cc2ccc(cc2)[NH+](CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2,NCCN1CCCCCCN(CC[NH3+])c2ccc(cc2)Cc2ccc(cc2)N(CC[NH3+])CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2	mol35263	NCCN1CCCCCCN(CCN)c2ccc(cc2)Cc2ccc(cc2)N(CCN)CCCCCCN(CCN)c2ccc(cc2)Cc2ccc1cc2
10.2200002670288	QSARToolbox	1	0	NCCN1CCOCCOCCN(CC[NH3+])CCN(CCN)CC1,NCCN1CCOCCOCCN(CCN)CCN(CC[NH3+])CC1,NCCN1CCOCCOCCN(CCN)CC[NH+](CCN)CC1,NCCN1CCOCCOCC[NH+](CCN)CCN(CCN)CC1	NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1	mol35264	NCCN1CCOCCOCCN(CCN)CCN(CCN)CC1
10.4899997711182	QSARToolbox	1	0	NCCNCCNCCNCCNCC[NH2+]Cc1cccc2ccccc12,NCCNCC[NH2+]CCNCCNCCNCc1cccc2ccccc12,NCCNCCNCC[NH2+]CCNCCNCc1cccc2ccccc12,NCC[NH2+]CCNCCNCCNCCNCc1cccc2ccccc12,[NH3+]CCNCCNCCNCCNCCNCc1cccc2ccccc12,NCCNCCNCCNCC[NH2+]CCNCc1cccc2ccccc12	NCCNCCNCCNCCNCCNCc1cccc2ccccc12	mol35265	NCCNCCNCCNCCNCCNCc1cccc2ccccc12
9.64999961853027	QSARToolbox	1	0	NCCNCC[NH2+]CCNCCNCc1cccc2ccccc12,NCCNCCNCCNCC[NH2+]Cc1cccc2ccccc12,NCC[NH2+]CCNCCNCCNCc1cccc2ccccc12,NCCNCCNCC[NH2+]CCNCc1cccc2ccccc12,[NH3+]CCNCCNCCNCCNCc1cccc2ccccc12	NCCNCCNCCNCCNCc1cccc2ccccc12	mol35266	NCCNCCNCCNCCNCc1cccc2ccccc12
10.1800003051758	QSARToolbox	1	0	NCCNCCNCC[NH2+]Cc1c2ccccc2cc2ccccc12,NCCNCC[NH2+]CCNCc1c2ccccc2cc2ccccc12,[NH3+]CCNCCNCCNCc1c2ccccc2cc2ccccc12,NCC[NH2+]CCNCCNCc1c2ccccc2cc2ccccc12	NCCNCCNCCNCc1c2ccccc2cc2ccccc12	mol35267	NCCNCCNCCNCc1c2ccccc2cc2ccccc12
9.02000045776367	QSARToolbox	1	0	NCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCNc1ccc([N+](=O)[O-])cc1	NCCNc1ccc([N+](=O)[O-])cc1	mol35268	NCCNc1ccc([N+](=O)[O-])cc1
9.44999980926514	QSARToolbox	1	0	NCCNc1ccc(-c2ccccc2)n[nH+]1,NCC[NH2+]c1ccc(-c2ccccc2)nn1,NCCNc1ccc(-c2ccccc2)[nH+]n1,[NH3+]CCNc1ccc(-c2ccccc2)nn1	NCCNc1ccc(-c2ccccc2)nn1	mol35269	NCCNc1ccc(-c2ccccc2)nn1
2.86999988555908	QSARToolbox	2	1	NCC[NH2+]c1n[nH+]c(-c2ccccc2)cc1C(N)=O,NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH3+],NCCNc1[nH+]nc(-c2ccccc2)cc1C(N)=[OH+],NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH3+],NCC[NH2+]c1[nH+]nc(-c2ccccc2)cc1C(N)=O,NCCNc1n[nH+]c(-c2ccccc2)cc1C(N)=[OH+],NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH3+],NC(=[OH+])c1cc(-c2ccccc2)nnc1NCC[NH3+],NCCNc1[nH+][nH+]c(-c2ccccc2)cc1C(N)=O,NCC[NH2+]c1nnc(-c2ccccc2)cc1C(N)=[OH+]	NCCNc1[nH+]nc(-c2ccccc2)cc1C(N)=O,NCC[NH2+]c1nnc(-c2ccccc2)cc1C(N)=O,NCCNc1n[nH+]c(-c2ccccc2)cc1C(N)=O,NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH3+],NCCNc1nnc(-c2ccccc2)cc1C(N)=[OH+]	mol35270	NCCNc1nnc(-c2ccccc2)cc1C(N)=O
9.5	QSARToolbox	-1	-2	NCCOc1ccc(P(=O)([O-])O)cc1,[NH3+]CCOc1ccc(P(=O)([O-])[O-])cc1	NCCOc1ccc(P(=O)([O-])[O-])cc1	mol28985	NCCOc1ccc(P(=O)(O)O)cc1
7.26000022888184	QSARToolbox	2	1	NC(=[NH2+])SCC[NH3+]	N=C(N)SCC[NH3+],NCCSC(N)=[NH2+]	mol28010	N=C(N)SCCN
7.5	AttenGpKa training set	2	1	NC(=[NH2+])SCC[NH3+]	N=C(N)SCC[NH3+],NCCSC(N)=[NH2+]	mol28010	N=C(N)SCCN
7.48000001907349	QSARToolbox	-1	-2	[NH3+]CC[C@@H](C(=O)[O-])P(=O)([O-])O,[NH3+]CC[C@@H](C(=O)O)P(=O)([O-])[O-],NCC[C-](C(=O)O)P(=O)(O)O,NCC[C@@H](C(=O)[O-])P(=O)(O)O,NCC[C@@H](C(=O)O)P(=O)([O-])O	NCC[C@@H](C(=O)[O-])P(=O)([O-])O,[NH3+]CC[C@@H](C(=O)[O-])P(=O)([O-])[O-],NCC[C-](C(=O)O)P(=O)([O-])O,NCC[C-](C(=O)[O-])P(=O)(O)O,NCC[C@@H](C(=O)O)P(=O)([O-])[O-]	mol35271	NCC[C@@H](C(=O)O)P(=O)(O)O
8.51000022888184	QSARToolbox	1	0	NCP(O)(=[OH+])CN,NCP(=O)(O)C[NH3+],[NH3+]CP(=O)([O-])C[NH3+]	NCP(=O)(O)CN,NCP(=O)([O-])C[NH3+]	mol35272	NCP(=O)(O)CN
9.10000038146973	QSARToolbox	1	0	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[OH2+],[NH3+]C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,NC[C@@H]1O[C@H](CO)[C@H]([OH2+])[C@H](O)[C@H]1O,NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]([OH2+])[C@H]1O,NC[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H](O)[C@H]1O	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol35274	NC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
8.69999980926514	QSARToolbox	1	0	[NH3+]C[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol35275	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
7.69999980926514	QSARToolbox	1	0	[NH3+]Cc1cc(O)c(F)cc1F	NCc1cc(O)c(F)cc1F,[NH3+]Cc1cc([O-])c(F)cc1F	mol35277	NCc1cc(O)c(F)cc1F
7.73000001907349	QSARToolbox	1	0	[NH3+]Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol24301	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
7.73	AttenGpKa training set	1	0	[NH3+]Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol24301	NCc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
2.40000009536743	QSARToolbox	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
7.32000017166138	QSARToolbox	-1	-2	[NH3+]N(CC(=O)[O-])CC(=O)[O-],NN(CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)[O-]	NN(CC(=O)[O-])CC(=O)[O-]	mol29399	NN(CC(=O)O)CC(=O)O
2.4	AttenGpKa training set	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
3.07	AttenGpKa training set	1	0	[NH3+]N(CC(=O)O)CC(=O)O,[NH3+][NH+](CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)O)CC(=O)O,NN(CC(=O)O)CC(O)=[OH+]	[NH3+][NH+](CC(=O)[O-])CC(=O)[O-],[NH3+]N(CC(=O)[O-])CC(=O)O,NN(CC(=O)O)CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)O	mol29399	NN(CC(=O)O)CC(=O)O
7.23	AttenGpKa training set	-1	-2	[NH3+]N(CC(=O)[O-])CC(=O)[O-],NN(CC(=O)[O-])CC(=O)O,N[NH+](CC(=O)[O-])CC(=O)[O-]	NN(CC(=O)[O-])CC(=O)[O-]	mol29399	NN(CC(=O)O)CC(=O)O
2.78999996185303	QSARToolbox	2	1	N#CC(CC(=O)NN)(CC(=[OH+])NN)C(C#N)(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)N[NH3+])CC(=[OH+])NN,[NH+]#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=[OH+])NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)N[NH3+])CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=[OH+])N[NH3+],N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#N)(CC(=O)NN)CC(=O)N[NH3+],N#CC(CC(=O)NN)(CC(=[OH+])NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#N)(CC(=O)NN)CC(=[OH+])NN	N#CC(CC(=O)NN)(CC(=O)NN)C(C#[NH+])(CC(=O)NN)CC(=O)NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=[OH+])NN,N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)N[NH3+]	mol35278	N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)NN
10.289999961853	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl	mol35279	NNP(=O)(Oc1ccc(Br)cc1)N(CCCl)CCCl
10.2600002288818	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl	mol35280	NNP(=O)(Oc1ccc(Cl)cc1)N(CCCl)CCCl
10.3500003814697	QSARToolbox	0	-1	NN[P@](=O)(Oc1ccc(F)cc1)N(CCCl)CCCl	N[N-][P@](=O)(Oc1ccc(F)cc1)N(CCCl)CCCl	mol35281	NNP(=O)(Oc1ccc(F)cc1)N(CCCl)CCCl
10.2600002288818	QSARToolbox	0	-1	NN[P@@](=O)(Oc1ccc(I)cc1)N(CCCl)CCCl	N[N-][P@@](=O)(Oc1ccc(I)cc1)N(CCCl)CCCl	mol35282	NNP(=O)(Oc1ccc(I)cc1)N(CCCl)CCCl
10.460000038147	QSARToolbox	0	-1	NN[P@@](=O)(Oc1ccccc1)N(CCCl)CCCl	N[N-][P@@](=O)(Oc1ccccc1)N(CCCl)CCCl	mol35283	NNP(=O)(Oc1ccccc1)N(CCCl)CCCl
2.78999996185303	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(Br)cc1)c1ccc(Br)cc1,[NH3+]NP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1	NNP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1	mol35284	NNP(=O)(c1ccc(Br)cc1)c1ccc(Br)cc1
2.75	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[NH3+]NP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	NNP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol35285	NNP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
4.19000005722046	QSARToolbox	1	0	NNP(=[OH+])(c1ccc(N)cc1)c1ccc(N)cc1,NNP(=O)(c1ccc(N)cc1)c1ccc([NH3+])cc1,Nc1ccc(P(=O)(N[NH3+])c2ccc(N)cc2)cc1	NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1	mol35286	NNP(=O)(c1ccc(N)cc1)c1ccc(N)cc1
2.74000000953674	QSARToolbox	1	0	[NH3+]NP(=O)(c1cccc(Br)c1)c1cccc(Br)c1,NNP(=[OH+])(c1cccc(Br)c1)c1cccc(Br)c1	NNP(=O)(c1cccc(Br)c1)c1cccc(Br)c1	mol35287	NNP(=O)(c1cccc(Br)c1)c1cccc(Br)c1
3.01999998092651	QSARToolbox	1	0	NNP(=[OH+])(c1ccccc1)c1ccccc1,[NH3+]NP(=O)(c1ccccc1)c1ccccc1	NNP(=O)(c1ccccc1)c1ccccc1	mol35288	NNP(=O)(c1ccccc1)c1ccccc1
6.5	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	[NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol35289	NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
7.69999980926514	QSARToolbox	0	-1	NS(=O)(=O)C(F)(F)c1ccccc1	[NH-]S(=O)(=O)C(F)(F)c1ccccc1	mol35290	NS(=O)(=O)C(F)(F)c1ccccc1
8.80000019073486	QSARToolbox	0	-1	NS(=O)(=O)[C@@H](F)c1ccccc1	[NH-]S(=O)(=O)[C@@H](F)c1ccccc1,NS(=O)(=O)[C-](F)c1ccccc1	mol35291	NS(=O)(=O)C(F)c1ccccc1
8.22999954223633	QSARToolbox	0	-1	NS(=O)(=O)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,NS(=O)(=O)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,[NH3+]S(=O)(=O)c1ccc(/N=N/c2ccc([O-])cc2)cc1,NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1	[NH-]S(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1,NS(=O)(=O)c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol35292	NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1
8.44369983673096	QSARToolbox	1	0	NC(=[NH2+])Sc1ccc([N+](=O)[O-])cc1	N=C(N)Sc1ccc([N+](=O)[O-])cc1	mol35293	N=C(N)Sc1ccc([N+](=O)[O-])cc1
9.30103015899658	QSARToolbox	1	0	NC(=[NH2+])Sc1ccccc1	N=C(N)Sc1ccccc1	mol35294	N=C(N)Sc1ccccc1
5.55999994277954	QSARToolbox	-1	-2	N[C@@H](CCP(O)(O)=S)C(=O)[O-]	""	mol35295	N[C@@H](CCP(O)(O)=S)C(=O)O
8.56999969482422	QSARToolbox	1	0	[NH3+][C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	N[C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1	mol35297	N[C@@H]1CCCC[C@H]1C(=O)Oc1ccc([N+](=O)[O-])cc1
13.6899995803833	QSARToolbox	-4	-5	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1N	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1N,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1N	mol35298	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
8.75	QSARToolbox	0	-1	C/C(=N/O)C(=O)CBr	C/C(=N/O)C(=O)[CH-]Br,C/C(=N/[O-])C(=O)CBr	mol35299	C/C(=N/O)C(=O)CBr
8.80000019073486	QSARToolbox	0	-1	C/C(=N/O)C(=O)CCl	C/C(=N/O)C(=O)[CH-]Cl,C/C(=N/[O-])C(=O)CCl	mol35300	C/C(=N/O)C(=O)CCl
8.69999980926514	QSARToolbox	0	-1	C/C(=N/O)C(=O)CI	C/C(=N/[O-])C(=O)CI,C/C(=N/O)C(=O)[CH-]I	mol35301	C/C(=N/O)C(=O)CI
9.25	QSARToolbox	0	-1	C/C(=N\O)C(=O)c1ccccc1	C/C(=N\[O-])C(=O)c1ccccc1	mol31558	C/C(=N\O)C(=O)c1ccccc1
5.57999992370606	QSARToolbox	2	1	C/C(=[NH+]\O)C(C)(C)NCCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=N/O,C/C(=N\O)C(C)(C)[NH2+]CCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)NCC[NH2+]C(C)(C)/C(C)=[NH+]/O	C/C(=N\O)C(C)(C)NCC[NH2+]C(C)(C)/C(C)=N/O,C/C(=N\[O-])C(C)(C)NCC[NH2+]C(C)(C)/C(C)=[NH+]/O,C/C(=N\O)C(C)(C)NCCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CCNC(C)(C)/C(C)=[NH+]/O,C/C(=N\[O-])C(C)(C)[NH2+]CC[NH2+]C(C)(C)/C(C)=N/O	mol35302	C/C(=N\O)C(C)(C)NCCNC(C)(C)/C(C)=N/O
4.55000019073486	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(Br)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(Br)cc1	mol35303	C/C(C(=O)O)=C(\C)c1ccc(Br)cc1
4.55000019073486	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(Cl)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(Cl)cc1	mol35304	C/C(C(=O)O)=C(\C)c1ccc(Cl)cc1
4.53999996185303	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(F)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(F)cc1	mol35305	C/C(C(=O)O)=C(\C)c1ccc(F)cc1
4.67000007629395	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccccc1	C/C(C(=O)[O-])=C(\C)c1ccccc1	mol35306	C/C(C(=O)O)=C(\C)c1ccccc1
2.52999997138977	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)C(=O)O	C/C(C(=O)[O-])=C(/C)C(=O)O	mol35307	C/C(C(=O)O)=C(/C)C(=O)O
4.38000011444092	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(Br)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(Br)cc1	mol35308	C/C(C(=O)O)=C(/C)c1ccc(Br)cc1
4.38000011444092	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(F)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(F)cc1	mol35309	C/C(C(=O)O)=C(/C)c1ccc(F)cc1
4.44000005722046	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccccc1	C/C(C(=O)[O-])=C(/C)c1ccccc1	mol23322	C/C(C(=O)O)=C(/C)c1ccccc1
4.34999990463257	QSARToolbox	0	-1	C/C(=N/N)C(=O)O,C/C(=N/[NH3+])C(=O)[O-],C/C(=[NH+]/N)C(=O)[O-]	C/C(=N/N)C(=O)[O-],C/C(=N/[NH-])C(=O)O	mol35310	C/C(=N/N)C(=O)O
12.3000001907349	QSARToolbox	0	-1	C/C(CSc1nn[nH+]n1-c1ccccc1)=N\[O-],C/C(CSc1nnnn1-c1ccccc1)=N\O,C/C(CSc1[nH+]nnn1-c1ccccc1)=N\[O-],C/C(CSc1n[nH+]nn1-c1ccccc1)=N\[O-]	C/C(CSc1nnnn1-c1ccccc1)=N\[O-]	mol35311	C/C(CSc1nnnn1-c1ccccc1)=N\O
4.05000019073486	QSARToolbox	0	-1	C/C(O)=C/C(=O)O	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	mol22197	C/C(O)=C/C(=O)O
4.05	AttenGpKa training set	0	-1	C/C(O)=C/C(=O)O	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	mol22197	C/C(O)=C/C(=O)O
13.18	AttenGpKa training set	-1	-2	C/C(O)=C/C(=O)[O-],C/C([O-])=C/C(=O)O	C/C([O-])=C/C(=O)[O-]	mol22197	C/C(O)=C/C(=O)O
3.83999991416931	QSARToolbox	-1	-2	C/C(OP(=O)(O)O)=C1\C=CC=CC1=[N+]([O-])[O-],C/C(OP(=O)([O-])[O-])=C1\C=CC=CC1=[N+](O)O,C/C(OP(=O)([O-])O)=C1\C=CC=CC1=[N+]([O-])O	C/C(OP(=O)([O-])O)=C1\C=CC=CC1=[N+]([O-])[O-],C/C(OP(=O)([O-])[O-])=C1\C=CC=CC1=[N+]([O-])O	mol35315	C/C(OP(=O)(O)O)=C1\C=CC=CC1=[N+]([O-])O
3.75999999046326	QSARToolbox	-1	-2	C/C(OS(=O)(=O)[O-])=C1\C=CC=CC1=[N+]([O-])O,C/C(OS(=O)(=O)O)=C1\C=CC=CC1=[N+]([O-])[O-]	C/C(OS(=O)(=O)[O-])=C1\C=CC=CC1=[N+]([O-])[O-]	mol35316	C/C(OS(=O)(=O)O)=C1\C=CC=CC1=[N+]([O-])O
5.65000009536743	QSARToolbox	-1	-2	C/C(=C(\CC(=O)[O-])C(=O)O)c1ccccc1,C/C(=C(\CC(=O)O)C(=O)[O-])c1ccccc1	C/C(=C(\CC(=O)[O-])C(=O)[O-])c1ccccc1	mol35317	C/C(=C(\CC(=O)O)C(=O)O)c1ccccc1
10.4899997711182	QSARToolbox	0	-1	C/C(=N\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1O,C/C(=N\CCC/[NH+]=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=[NH+]\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-],C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1O	C/C(=N\CCC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-],C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1[O-]	mol35318	C/C(=N\CCC/N=C(\C)c1ccccc1O)c1ccccc1O
10.7600002288818	QSARToolbox	0	-1	C/C(=N\CC/[NH+]=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1O,C/C(=N\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1O,C/C(=[NH+]\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-]	C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1[O-],C/C(=N\CC/[NH+]=C(\C)c1ccccc1[O-])c1ccccc1[O-]	mol35319	C/C(=N\CC/N=C(\C)c1ccccc1O)c1ccccc1O
9.69999980926514	QSARToolbox	-1	-2	Cc1[n-]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)OC(=O)c2ccccc21	Cc1[n-]c2ccccc2c1C1(c2c(C)[n-]c3ccccc23)OC(=O)c2ccccc21	mol35321	Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)OC(=O)c2ccccc21
11.8000001907349	QSARToolbox	-1	-2	Cc1[n-]c2ccccc2c1[C@]1(c2c[nH]c3ccccc23)OC(=O)c2ccccc21,Cc1[nH]c2ccccc2c1[C@]1(c2c[n-]c3ccccc23)OC(=O)c2ccccc21	Cc1[n-]c2ccccc2c1[C@]1(c2c[n-]c3ccccc23)OC(=O)c2ccccc21	mol35322	Cc1[nH]c2ccccc2c1C1(c2c[nH]c3ccccc23)OC(=O)c2ccccc21
5.8600001335144	QSARToolbox	3	2	Cc1[nH]cnc1C[NH+](CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]c[nH+]c1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]c[nH+]c1C[NH+](CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C	Cc1[nH]c[nH+]c1CN(CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1CN(CCc1c[nH]c[nH+]1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1C[NH+](CCc1c[nH]cn1)Cc1[nH+]c[nH]c1C,Cc1[nH]cnc1C[NH+](CCc1c[nH]c[nH+]1)Cc1nc[nH]c1C	mol35323	Cc1[nH]cnc1CN(CCc1c[nH]cn1)Cc1nc[nH]c1C
4.86999988555908	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
-0.85	AttenGpKa training set	0	-1	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	mol31056	CC1=C(Br)C(=O)C(Br)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
4.59999990463257	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc(O)c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc([O-])c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1ccc([O-])c(Br)c1C	mol35324	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1ccc(O)c(Br)c1C
4.67000007629395	QSARToolbox	-1	-2	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C	[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c([O-])c(Br)c1C,CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C	mol35325	CC1=C(Br)C(=O)C(Br)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C
5.26000022888184	QSARToolbox	1	0	Cc1c(O)noc1CC[NH3+],Cc1c(O)[nH+]oc1CCN,Cc1c([OH2+])noc1CCN	Cc1c([O-])noc1CC[NH3+],Cc1c(O)noc1CCN	mol35326	Cc1c(O)noc1CCN
2.29999995231628	QSARToolbox	1	0	Cc1c(SS(C)(=O)=O)c2c[nH+]ccn2c1SS(C)(=O)=O	Cc1c(SS(C)(=O)=O)c2cnccn2c1SS(C)(=O)=O	mol35327	Cc1c(SS(C)(=O)=O)c2cnccn2c1SS(C)(=O)=O
5.40000009536743	QSARToolbox	2	1	Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1cc[nH+]cc12,Cc1c2cc[nH+]c([NH3+])c2cc2c1[nH]c1ccncc12,Cc1c2ccnc([NH3+])c2cc2c1[nH]c1cc[nH+]cc12	Cc1c2ccnc(N)c2cc2c1[nH]c1cc[nH+]cc12,Cc1c2ccnc([NH3+])c2cc2c1[nH]c1ccncc12,Cc1c2cc[nH+]c(N)c2cc2c1[nH]c1ccncc12	mol35329	Cc1c2ccnc(N)c2cc2c1[nH]c1ccncc12
1.0	QSARToolbox	1	0	Cc1cc(Br)c(O)c2[n+]1[C@H](C(=O)O)CS2	Cc1cc(Br)c([O-])c2[n+]1[C@H](C(=O)O)CS2,Cc1cc(Br)c(O)c2[n+]1[C@H](C(=O)[O-])CS2,Cc1cc(Br)c(O)c2[n+]1[C-](C(=O)O)CS2	mol35330	Cc1cc(Br)c(O)c2[n+]1C(C(=O)O)CS2
8.32999992370606	QSARToolbox	0	-1	Cc1cc(C(c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]	""	mol35332	Cc1cc(C(c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(C)c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
8.10000038146973	QSARToolbox	2	1	Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CC[NH+](CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1C[NH+]1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CC[NH+](CCO)CC1,Cc1cc(C)c(CN2CCN(CC[OH2+])CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(C[NH+]2CC[NH+](CCO)CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CCN(CC[OH2+])CC1,Cc1cc(C)c(CN2CC[NH+](CC[OH2+])CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CC[OH2+])CC2)cc1CN1CCN(CCO)CC1	Cc1cc(C)c(CN2CCN(CC[OH2+])CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(C[NH+]2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1,Cc1cc(C)c(CN2CC[NH+](CCO)CC2)cc1CN1CCN(CCO)CC1	mol35334	Cc1cc(C)c(CN2CCN(CCO)CC2)cc1CN1CCN(CCO)CC1
7.40000009536743	QSARToolbox	-2	-3	Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)(O)O	Cc1cc(C)c(CP(=O)([O-])[O-])c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])[O-]	mol35335	Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)(O)O
8.15999984741211	QSARToolbox	-2	-3	Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)(O)O	Cc1cc(C)c(CP(=O)([O-])[O-])c(C)c1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)c(C)c1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)(O)O)c(C)c1[CH-]P(=O)([O-])[O-]	mol35335	Cc1cc(C)c(CP(=O)(O)O)c(C)c1CP(=O)(O)O
7.23999977111816	QSARToolbox	-2	-3	Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)([O-])[O-]	Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])[O-])cc1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)([O-])O	mol35336	Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)(O)O
7.78000020980835	QSARToolbox	-2	-3	Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)(O)O,Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)([O-])[O-]	Cc1cc(C)c(CP(=O)(O)O)cc1[CH-]P(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])O)cc1CP(=O)([O-])[O-],Cc1cc(C)c(CP(=O)([O-])[O-])cc1[CH-]P(=O)(O)O,Cc1cc(C)c([CH-]P(=O)(O)O)cc1[CH-]P(=O)([O-])O,Cc1cc(C)c(CP(=O)([O-])O)cc1[CH-]P(=O)([O-])O	mol35336	Cc1cc(C)c(CP(=O)(O)O)cc1CP(=O)(O)O
9.34000015258789	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(=O)CC(=O)c2ccco2)c1	Cc1cc(C)c([O-])c(C(=O)CC(=O)c2ccco2)c1,Cc1cc(C)c(O)c(C(=O)[CH-]C(=O)c2ccco2)c1	mol35338	Cc1cc(C)c(O)c(C(=O)CC(=O)c2ccco2)c1
8.85000038146973	QSARToolbox	0	-1	Cc1cc(C)c(O)c(C(=O)CC(=O)c2cccs2)c1	Cc1cc(C)c(O)c(C(=O)[CH-]C(=O)c2cccs2)c1,Cc1cc(C)c([O-])c(C(=O)CC(=O)c2cccs2)c1	mol35339	Cc1cc(C)c(O)c(C(=O)CC(=O)c2cccs2)c1
12.5600004196167	QSARToolbox	0	-1	Cc1cc(C)c(/C=C2\NC(=O)N(c3ccccc3)C2=O)c(C)c1	Cc1cc(C)c(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)c(C)c1	mol35340	Cc1cc(C)c(/C=C2\NC(=O)N(c3ccccc3)C2=O)c(C)c1
5.32999992370606	QSARToolbox	-2	-3	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)([O-])[O-],Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])O	Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])[O-]	mol35341	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)(O)O
5.92000007629395	QSARToolbox	-2	-3	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)([O-])[O-],Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])O	Cc1cc(C)c(C(F)(F)P(=O)([O-])O)cc1C(F)(F)P(=O)([O-])[O-]	mol35341	Cc1cc(C)c(C(F)(F)P(=O)(O)O)cc1C(F)(F)P(=O)(O)O
4.07000017166138	QSARToolbox	1	0	Cc1cc(C)c2c(Cl)c3ccccc3[nH+]c2c1	Cc1cc(C)c2c(Cl)c3ccccc3nc2c1	mol35342	Cc1cc(C)c2c(Cl)c3ccccc3nc2c1
9.19999980926514	QSARToolbox	0	-1	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccc([N+](=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccc([N+](=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc([N+](=O)[O-])cc3)sc2[nH+]1,Cc1cc(C)c2c(O)c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1	Cc1cc(C)c2c([O-])c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1	mol35343	Cc1cc(C)c2c(O)c(N=Nc3ccc([N+](=O)[O-])cc3)sc2n1
9.06999969482422	QSARToolbox	-1	-2	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)O)cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c(O)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2[nH+]1	Cc1cc(C)c2c([O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)sc2n1	mol35344	Cc1cc(C)c2c(O)c(N=Nc3ccc(S(=O)(=O)O)cc3)sc2n1
9.63000011444092	QSARToolbox	0	-1	Cc1cc(C)c2c([O-])c([NH+]=Nc3ccccc3)sc2n1,Cc1cc(C)c2c([O-])c(N=[NH+]c3ccccc3)sc2n1,Cc1cc(C)c2c(O)c(N=Nc3ccccc3)sc2n1,Cc1cc(C)c2c([O-])c(N=Nc3ccccc3)sc2[nH+]1	Cc1cc(C)c2c([O-])c(N=Nc3ccccc3)sc2n1	mol35345	Cc1cc(C)c2c(O)c(N=Nc3ccccc3)sc2n1
10.8299999237061	QSARToolbox	-1	-2	Cc1cc(C)cc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cc(C)cc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cc(C)cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cc(C)cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1	Cc1cc(C)cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol35346	Cc1cc(C)cc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
7.19999980926514	QSARToolbox	0	-1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[C@@H]3SC(=[SH+])N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[C@@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)n1	Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[C@@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)n1,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)n1	mol35347	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N(Nc4ccccc4)C3=O)cc2)n1
1.66999995708466	QSARToolbox	2	1	Cc1cc(C)nc(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)[nH+]1,Cc1cc(C)nc([NH+](COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1,Cc1cc(C)[nH+]c(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1	Cc1cc(C)[nH+]c(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc(N(COC(=[OH+])c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc([NH+](COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1,Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc([NH3+])cc2)n1	mol35348	Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1
10.9399995803833	QSARToolbox	-1	-2	Cc1cc(CN2CCOCC2)c([O-])c([O-])c1C[NH+]1CCOCC1,Cc1cc(CN2CCOCC2)c(O)c([O-])c1CN1CCOCC1,Cc1cc(CN2CCOCC2)c([O-])c(O)c1CN1CCOCC1,Cc1cc(C[NH+]2CCOCC2)c([O-])c([O-])c1CN1CCOCC1	Cc1cc(CN2CCOCC2)c([O-])c([O-])c1CN1CCOCC1	mol35349	Cc1cc(CN2CCOCC2)c(O)c(O)c1CN1CCOCC1
10.6400003433228	QSARToolbox	-1	-2	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc(C)c1O,Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(C)c1[O-]	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc(C)c1[O-]	mol35350	Cc1cc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc(C)c1O
2.6800000667572	QSARToolbox	0	-1	Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)O	Cc1cc(Cl)ccc1S(=O)(=O)[CH-]C(=O)O,Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)[O-]	mol35351	Cc1cc(Cl)ccc1S(=O)(=O)CC(=O)O
2.8199999332428	QSARToolbox	0	-1	Cc1cc(Cl)ccc1[S@@+](O)CC(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])CC(=O)O,Cc1cc(Cl)ccc1[S@@+](O)[CH-]C(=O)O	Cc1cc(Cl)ccc1[S@@+](O)[CH-]C(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])CC(=O)[O-],Cc1cc(Cl)ccc1[S@@+]([O-])[CH-]C(=O)O	mol35352	Cc1cc(Cl)ccc1[S+]([O-])CC(=O)O
5.25	QSARToolbox	0	-1	Cc1cc(N)c(SS(=O)(=O)[O-])cc1[NH3+],Cc1cc([NH3+])c(SS(=O)(=O)[O-])cc1N,Cc1cc(N)c(SS(=O)(=O)O)cc1N	Cc1cc(N)c(SS(=O)(=O)[O-])cc1N	mol35353	Cc1cc(N)c(SS(=O)(=O)O)cc1N
3.84999990463257	QSARToolbox	0	-1	Cc1cc(N)ccc1[As](=O)(O)O,Cc1cc([NH3+])ccc1[As](=O)([O-])O	Cc1cc(N)ccc1[As](=O)([O-])O,Cc1cc([NH3+])ccc1[As](=O)([O-])[O-]	mol35355	Cc1cc(N)ccc1[As](=O)(O)O
9.14000034332275	QSARToolbox	-1	-2	Cc1cc([N-]S(=O)(=O)c2ccc(N=N[C@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=NC3SC(=[SH+])N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n(Nc4ccccc4)c3=O)cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=[SH+])n([N-]c4ccccc4)c3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=NC3SC(=S)N([N-]c4ccccc4)C3=O)cc2)no1,Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1	mol35356	Cc1cc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1
9.03999996185303	QSARToolbox	-3	-4	Cc1cc([O-])c(-c2c([O-])cc(C)cc2O)c([O-])c1	Cc1cc([O-])c(-c2c([O-])cc(C)cc2[O-])c([O-])c1	mol35357	Cc1cc(O)c(-c2c(O)cc(C)cc2O)c(O)c1
8.25	QSARToolbox	-1	-2	Cc1cc(O)cc(C)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12,Cc1cc([O-])cc(C)c1/N=[NH+]/c1ccc(S(=O)(=O)[O-])c2ccccc12,Cc1cc([O-])cc(C)c1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12,Cc1cc([O-])cc(C)c1/[NH+]=N/c1ccc(S(=O)(=O)[O-])c2ccccc12	Cc1cc([O-])cc(C)c1/N=N/c1ccc(S(=O)(=O)[O-])c2ccccc12	mol35358	Cc1cc(O)cc(C)c1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12
10.6999998092651	QSARToolbox	0	-1	Cc1cc(O)ccc1-c1ccc(O)cc1C	Cc1cc([O-])ccc1-c1ccc(O)cc1C	mol35359	Cc1cc(O)ccc1-c1ccc(O)cc1C
7.13000011444092	QSARToolbox	0	-1	Cc1cc([O-])n2[nH+]c(N)c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=[NH+]c3ccc(Cl)cc3)c2n1,Cc1cc(O)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccc(Cl)cc3)c2[nH+]1,Cc1cc([O-])n2nc([NH3+])c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c([NH+]=Nc3ccc(Cl)cc3)c2n1	Cc1cc(O)n2nc([NH-])c(N=Nc3ccc(Cl)cc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1	mol35360	Cc1cc(O)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2n1
7.55999994277954	QSARToolbox	1	0	CCCCCCCC[NH+]1CCc2ccccc2C1	CCCCCCCCN1CCc2ccccc2C1	mol24659	CCCCCCCCN1CCc2ccccc2C1
9.47000026702881	QSARToolbox	1	0	CCCCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCCCN1[C@H](C)CCC[C@@H]1C	mol24647	CCCCCCCCN1[C@H](C)CCC[C@@H]1C
9.10000038146973	QSARToolbox	0	-1	CCCCCCCCN=C(N)S[C@@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCCCCCN=C([NH-])S[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol35361	CCCCCCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
8.55000019073486	QSARToolbox	1	0	CCCCCCCC[NH2+]Cc1ccccc1O	CCCCCCCC[NH2+]Cc1ccccc1[O-],CCCCCCCCNCc1ccccc1O	mol35362	CCCCCCCCNCc1ccccc1O
3.0	QSARToolbox	1	0	CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCCCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+],CCCCCCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCCCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O	CCCCCCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCCCCCCCOC(=O)C[C@@H](NCCO)C(=O)O	mol35363	CCCCCCCCOC(=O)CC(NCCO)C(=O)O
4.55000019073486	QSARToolbox	0	-1	CCCCCCCCOC(=O)/C=C\C(=O)O	CCCCCCCCOC(=O)/C=C\C(=O)[O-]	mol35364	CCCCCCCCOC(=O)/C=C\C(=O)O
6.57999992370606	QSARToolbox	0	-1	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1C[CH-][P@](=O)(O)O1,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)([O-])O1	mol35365	CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CCP(=O)(O)O1
9.15999984741211	QSARToolbox	1	0	CCCCCCC[NH+]1CCCCC1	CCCCCCCN1CCCCC1	mol24600	CCCCCCCN1CCCCC1
7.11999988555908	QSARToolbox	1	0	CCCCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCCCN1CCN(c2ccccc2)CC1	mol24666	CCCCCCCN1CCN(c2ccccc2)CC1
6.80000019073486	QSARToolbox	1	0	CCCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCCN1CCN(c2ncccn2)CC1	mol24668	CCCCCCCN1CCN(c2ncccn2)CC1
7.53999996185303	QSARToolbox	1	0	CCCCCCC[NH+]1CCc2ccccc2C1	CCCCCCCN1CCc2ccccc2C1	mol24649	CCCCCCCN1CCc2ccccc2C1
9.5	QSARToolbox	1	0	CCCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCCN1[C@H](C)CCC[C@@H]1C	mol24635	CCCCCCCN1[C@H](C)CCC[C@@H]1C
4.86999988555908	QSARToolbox	1	0	CCCCCCCP(=[OH+])(CCCCCCC)NC1CCCCC1	CCCCCCCP(=O)(CCCCCCC)NC1CCCCC1	mol15680	CCCCCCCP(=O)(CCCCCCC)NC1CCCCC1
4.82999992370606	QSARToolbox	0	-1	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1	mol35367	CCCCCCCc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1
10.7799997329712	QSARToolbox	-1	-2	CCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	CCCCCCN(CC(=O)[O-])CC(=O)[O-]	mol35368	CCCCCCN(CC(=O)O)CC(=O)O
2.54999995231628	QSARToolbox	0	-1	CCCCCCN(CC(=O)O)CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)O	CCCCCCN(CC(=O)[O-])CC(=O)O,CCCCCC[NH+](CC(=O)[O-])CC(=O)[O-]	mol35368	CCCCCCN(CC(=O)O)CC(=O)O
8.10000038146973	QSARToolbox	1	0	CCCCCC[NH+](CCCCCC)Cc1ccccc1O	CCCCCC[NH+](CCCCCC)Cc1ccccc1[O-],CCCCCCN(CCCCCC)Cc1ccccc1O	mol35369	CCCCCCN(CCCCCC)Cc1ccccc1O
9.22000026702881	QSARToolbox	1	0	CCCCCC[NH+]1CCCCC1	CCCCCCN1CCCCC1	mol24583	CCCCCCN1CCCCC1
7.13000011444092	QSARToolbox	1	0	CCCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCCN1CCN(c2ccccc2)CC1	mol24660	CCCCCCN1CCN(c2ccccc2)CC1
7.3600001335144	QSARToolbox	1	0	CCCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCCN1CCN(c2ccccc2OC)CC1	mol24671	CCCCCCN1CCN(c2ccccc2OC)CC1
7.92000007629395	QSARToolbox	1	0	CCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCN1CCN(c2ncccn2)CC1	mol24662	CCCCCCN1CCN(c2ncccn2)CC1
8.02	AttenGpKa training set	1	0	CCCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCCN1CC[NH+](c2ncccn2)CC1,CCCCCCN1CCN(c2nccc[nH+]2)CC1	CCCCCCN1CCN(c2ncccn2)CC1	mol24662	CCCCCCN1CCN(c2ncccn2)CC1
7.61999988555908	QSARToolbox	1	0	CCCCCC[NH+]1CCc2ccccc2C1	CCCCCCN1CCc2ccccc2C1	mol24640	CCCCCCN1CCc2ccccc2C1
9.52000045776367	QSARToolbox	1	0	CCCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCCN1[C@H](C)CCC[C@@H]1C	mol24619	CCCCCCN1[C@H](C)CCC[C@@H]1C
11.8000001907349	QSARToolbox	0	-1	CCCCCCN=C(N)C(=O)O,CCCCCC[NH+]=C(N)C(=O)[O-]	CCCCCCN=C(N)C(=O)[O-],CCCCCCN=C([NH-])C(=O)O	mol35370	CCCCCCN=C(N)C(=O)O
9.0	QSARToolbox	0	-1	CCCCCCN=C(N)S[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCCCN=C([NH-])S[C@H]1C(=O)N(c2ccccc2)N=C1C	mol35371	CCCCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
5.98999977111816	QSARToolbox	0	-1	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O	CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-]	mol35372	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O
6.90999984741211	QSARToolbox	0	-1	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O	CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],CCCCCCN=Cc1c(COP(=O)([O-])O)cnc(C)c1O,CCCCCC[NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-]	mol35372	CCCCCCN=Cc1c(COP(=O)(O)O)cnc(C)c1O
4.82999992370606	QSARToolbox	1	0	CCCCCCNP(=[OH+])(NCCCCCC)NCCCCCC	CCCCCCNP(=O)(NCCCCCC)NCCCCCC	mol35373	CCCCCCNP(=O)(NCCCCCC)NCCCCCC
6.80000019073486	QSARToolbox	1	0	CCCCCCNc1cccc(-c2cccc([NH2+]CCCCCC)n2)n1,CCCCCCNc1cccc(-c2cccc(NCCCCCC)[nH+]2)n1	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1	mol35374	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1
6.40000009536743	QSARToolbox	1	0	CCCCCCNc1cccc(-c2cccc([NH2+]CCCCCC)n2)n1,CCCCCCNc1cccc(-c2cccc(NCCCCCC)[nH+]2)n1	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1	mol35374	CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1
2.94000005722046	QSARToolbox	1	0	CCCCCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCCCCOC(=O)C[C@H](NCC[OH2+])C(=O)O,CCCCCCOC(=O)C[C@H](NCCO)C(O)=[OH+]	CCCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCCCCOC(=O)C[C@H](NCCO)C(=O)O	mol35375	CCCCCCOC(=O)CC(NCCO)C(=O)O
1.25	QSARToolbox	0	-1	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)(O)O	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)([O-])O	mol35376	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)P(=O)(O)O
2.17000007629395	QSARToolbox	0	-1	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)[P@@](=O)(O)OCCCCCC	CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)[P@@](=O)([O-])OCCCCCC	mol35377	CCCCCCOP(=O)(O)C(Cl)(Cl)P(=O)(OCCCCCC)OCCCCCC
2.90000009536743	QSARToolbox	-1	-2	CCCCCCO[P@@](=O)([O-])C(Cl)(Cl)[P@](=O)(O)OCCCCCC	CCCCCCO[P@@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])OCCCCCC	mol35378	CCCCCCOP(=O)(O)C(Cl)(Cl)P(=O)(O)OCCCCCC
3.54999995231628	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SC(C)C	CCCCC[CH-][P@](=O)(O)SC(C)C	mol35379	CCCCCCP(=O)(O)SC(C)C
3.46000003814697	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCC	CCCCC[CH-][P@](=O)(O)SCC	mol35380	CCCCCCP(=O)(O)SCC
3.5	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCCC	CCCCC[CH-][P@](=O)(O)SCCC	mol35381	CCCCCCP(=O)(O)SCCC
3.6800000667572	QSARToolbox	0	-1	CCCCCC[P@](=O)(O)SCCCC	CCCCC[CH-][P@](=O)(O)SCCCC	mol35382	CCCCCCP(=O)(O)SCCCC
10.6499996185303	QSARToolbox	-2	-3	CCCCCC/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-],CCCCCC/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],CCCCCC/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,CCCCCC/N=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-]	CCCCCC/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]	mol35383	CCCCCC/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
7.32999992370606	QSARToolbox	1	0	CCCCC[NH+](CCCCC)Cc1ccccc1O	CCCCCN(CCCCC)Cc1ccccc1O,CCCCC[NH+](CCCCC)Cc1ccccc1[O-]	mol35384	CCCCCN(CCCCC)Cc1ccccc1O
8.88000011444092	QSARToolbox	1	0	CCCCC[NH+](CCCCC)Cc1ccccc1O	CCCCCN(CCCCC)Cc1ccccc1O,CCCCC[NH+](CCCCC)Cc1ccccc1[O-]	mol35384	CCCCCN(CCCCC)Cc1ccccc1O
7.28000020980835	QSARToolbox	1	0	CCCCC[NH+]1CCN(c2ccccc2)CC1,CCCCCN1CC[NH+](c2ccccc2)CC1	CCCCCN1CCN(c2ccccc2)CC1	mol24650	CCCCCN1CCN(c2ccccc2)CC1
7.57999992370606	QSARToolbox	1	0	CCCCCN1CC[NH+](c2ccccc2OC)CC1,CCCCC[NH+]1CCN(c2ccccc2OC)CC1	CCCCCN1CCN(c2ccccc2OC)CC1	mol24667	CCCCCN1CCN(c2ccccc2OC)CC1
8.09000015258789	QSARToolbox	1	0	CCCCCN1CCN(c2nccc[nH+]2)CC1,CCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCN1CC[NH+](c2ncccn2)CC1	CCCCCN1CCN(c2ncccn2)CC1	mol24654	CCCCCN1CCN(c2ncccn2)CC1
8.19	AttenGpKa training set	1	0	CCCCCN1CCN(c2nccc[nH+]2)CC1,CCCCC[NH+]1CCN(c2ncccn2)CC1,CCCCCN1CC[NH+](c2ncccn2)CC1	CCCCCN1CCN(c2ncccn2)CC1	mol24654	CCCCCN1CCN(c2ncccn2)CC1
7.59999990463257	QSARToolbox	1	0	CCCCC[NH+]1CCc2ccccc2C1	CCCCCN1CCc2ccccc2C1	mol24629	CCCCCN1CCc2ccccc2C1
9.5600004196167	QSARToolbox	1	0	CCCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCCN1[C@H](C)CCC[C@@H]1C	mol24599	CCCCCN1[C@H](C)CCC[C@@H]1C
6.67000007629395	QSARToolbox	1	0	CCCCCNCP(=[OH+])(OCC)OCC,CCCCC[NH2+]CP(=O)(OCC)OCC	CCCCCNCP(=O)(OCC)OCC	mol35385	CCCCCNCP(=O)(OCC)OCC
2.90000009536743	QSARToolbox	1	0	CCCCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCCCOC(=O)C[C@H](NCCO)C(O)=[OH+],CCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCCCOC(=O)C[C@H](NCC[OH2+])C(=O)O	CCCCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCCCOC(=O)C[C@H](NCCO)C(=O)O	mol35386	CCCCCOC(=O)CC(NCCO)C(=O)O
5.98000001907349	QSARToolbox	1	0	CCCCCOP(=[OH+])(CN1CCCCC1)OCCCCC,CCCCCOP(=O)(C[NH+]1CCCCC1)OCCCCC	CCCCCOP(=O)(CN1CCCCC1)OCCCCC	mol35387	CCCCCOP(=O)(CN1CCCCC1)OCCCCC
10.9899997711182	QSARToolbox	-1	-2	CCCCN(CCCC)C(=O)C(=NO)C(C)=N[O-],CCCCN(CCCC)C(=O)C(=N[O-])C(C)=NO	CCCCN(CCCC)C(=O)C(=N[O-])C(C)=N[O-]	mol35388	CCCCN(CCCC)C(=O)C(=NO)C(C)=NO
7.76999998092651	QSARToolbox	1	0	CCCCN1CC[NH+](c2cccc3ccoc23)CC1,CCCC[NH+]1CCN(c2cccc3ccoc23)CC1	CCCCN1CCN(c2cccc3ccoc23)CC1	mol35389	CCCCN1CCN(c2cccc3ccoc23)CC1
7.84000015258789	QSARToolbox	1	0	CCCCN1CC[NH+](c2ccccc2)CC1,CCCC[NH+]1CCN(c2ccccc2)CC1	CCCCN1CCN(c2ccccc2)CC1	mol24641	CCCCN1CCN(c2ccccc2)CC1
7.94	AttenGpKa training set	1	0	CCCCN1CC[NH+](c2ccccc2)CC1,CCCC[NH+]1CCN(c2ccccc2)CC1	CCCCN1CCN(c2ccccc2)CC1	mol24641	CCCCN1CCN(c2ccccc2)CC1
8.22999954223633	QSARToolbox	1	0	CCCC[NH+]1CCN(c2ccccc2OC)CC1,CCCCN1CC[NH+](c2ccccc2OC)CC1	CCCCN1CCN(c2ccccc2OC)CC1	mol24661	CCCCN1CCN(c2ccccc2OC)CC1
8.33	AttenGpKa training set	1	0	CCCC[NH+]1CCN(c2ccccc2OC)CC1,CCCCN1CC[NH+](c2ccccc2OC)CC1	CCCCN1CCN(c2ccccc2OC)CC1	mol24661	CCCCN1CCN(c2ccccc2OC)CC1
7.78999996185303	QSARToolbox	1	0	CCCC[NH+]1CCN(c2ncccn2)CC1,CCCCN1CC[NH+](c2ncccn2)CC1,CCCCN1CCN(c2nccc[nH+]2)CC1	CCCCN1CCN(c2ncccn2)CC1	mol24644	CCCCN1CCN(c2ncccn2)CC1
7.89	AttenGpKa training set	1	0	CCCC[NH+]1CCN(c2ncccn2)CC1,CCCCN1CC[NH+](c2ncccn2)CC1,CCCCN1CCN(c2nccc[nH+]2)CC1	CCCCN1CCN(c2ncccn2)CC1	mol24644	CCCCN1CCN(c2ncccn2)CC1
5.8600001335144	QSARToolbox	1	0	CCCC[NH+]1CCSCCSCCCSCCSCC1	CCCCN1CCSCCSCCCSCCSCC1	mol35390	CCCCN1CCSCCSCCCSCCSCC1
7.78999996185303	QSARToolbox	1	0	CCCC[NH+]1CCc2ccccc2C1	CCCCN1CCc2ccccc2C1	mol24610	CCCCN1CCc2ccccc2C1
10.8199996948242	QSARToolbox	1	0	CCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCN1[C@H](C)CCC[C@@H]1C	mol24582	CCCCN1[C@H](C)CCC[C@@H]1C
11.02	AttenGpKa training set	1	0	CCCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCCN1[C@H](C)CCC[C@@H]1C	mol24582	CCCCN1[C@H](C)CCC[C@@H]1C
11.8000001907349	QSARToolbox	0	-1	CCCC[NH+]=C(N)C(=O)[O-],CCCCN=C(N)C(=O)O	CCCCN=C(N)C(=O)[O-],CCCCN=C([NH-])C(=O)O	mol35391	CCCCN=C(N)C(=O)O
8.89999961853027	QSARToolbox	0	-1	CCCCN=C(N)S[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CCCCN=C([NH-])S[C@H]1C(=O)N(c2ccccc2)N=C1C	mol35392	CCCCN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
2.67000007629395	QSARToolbox	0	-1	CCCCNC(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]	CCCCNC(=O)NN(C(=O)NCCCC)[C-]([N+](=O)[O-])[N+](=O)[O-],CCCC[N-]C(=O)N(NC(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-],CCCCNC(=O)[N-]N(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-],CCCC[N-]C(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]	mol35393	CCCCNC(=O)NN(C(=O)NCCCC)C([N+](=O)[O-])[N+](=O)[O-]
5.90999984741211	QSARToolbox	0	-1	CCCCNC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]	CCCCNC(c1ccccc1)(c1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol35394	CCCCNC(c1ccccc1)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
10.8000001907349	QSARToolbox	0	-1	CCCC[NH2+][C@]([O-])(c1ccccc1)C(F)(F)F,CCCCN[C@](O)(c1ccccc1)C(F)(F)F	CCCCN[C@]([O-])(c1ccccc1)C(F)(F)F	mol35395	CCCCNC(O)(c1ccccc1)C(F)(F)F
8.0	QSARToolbox	0	-1	CCCC[NH2+][C@]([O-])(c1ccccc1)C(F)(F)F,CCCCN[C@](O)(c1ccccc1)C(F)(F)F	CCCCN[C@]([O-])(c1ccccc1)C(F)(F)F	mol35395	CCCCNC(O)(c1ccccc1)C(F)(F)F
9.69999980926514	QSARToolbox	1	0	CCCC[NH2+]C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	CCCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	mol35396	CCCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
5.30000019073486	QSARToolbox	1	0	CCCC[NH2+]CP(=O)(OC(C)C)OC(C)C,CCCCNCP(=[OH+])(OC(C)C)OC(C)C	CCCCNCP(=O)(OC(C)C)OC(C)C	mol35397	CCCCNCP(=O)(OC(C)C)OC(C)C
5.71000003814697	QSARToolbox	1	0	CCCCNCP(=[OH+])(OC)OC,CCCC[NH2+]CP(=O)(OC)OC	CCCCNCP(=O)(OC)OC	mol35398	CCCCNCP(=O)(OC)OC
5.21000003814697	QSARToolbox	1	0	CCCC[NH2+]CP(=O)(OCC(C)C)OCC(C)C,CCCCNCP(=[OH+])(OCC(C)C)OCC(C)C	CCCCNCP(=O)(OCC(C)C)OCC(C)C	mol35399	CCCCNCP(=O)(OCC(C)C)OCC(C)C
5.55000019073486	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCC)OCC,CCCC[NH2+]CP(=O)(OCC)OCC	CCCCNCP(=O)(OCC)OCC	mol35400	CCCCNCP(=O)(OCC)OCC
6.92999982833862	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCC)OCC,CCCC[NH2+]CP(=O)(OCC)OCC	CCCCNCP(=O)(OCC)OCC	mol35400	CCCCNCP(=O)(OCC)OCC
5.30999994277954	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCCC(C)C)OCCC(C)C,CCCC[NH2+]CP(=O)(OCCC(C)C)OCCC(C)C	CCCCNCP(=O)(OCCC(C)C)OCCC(C)C	mol35401	CCCCNCP(=O)(OCCC(C)C)OCCC(C)C
5.42000007629395	QSARToolbox	1	0	CCCCNCP(=[OH+])(OCCC)OCCC,CCCC[NH2+]CP(=O)(OCCC)OCCC	CCCCNCP(=O)(OCCC)OCCC	mol35402	CCCCNCP(=O)(OCCC)OCCC
9.72000026702881	QSARToolbox	1	0	CCCCNCc1ccc2ccc3ccc(C[NH2+]CCCC)nc3c2n1,CCCCNCc1ccc2ccc3ccc(CNCCCC)[nH+]c3c2n1	CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1	mol35403	CCCCNCc1ccc2ccc3ccc(CNCCCC)nc3c2n1
8.44999980926514	QSARToolbox	1	0	CCCC[NH2+]Cc1ccccc1O	CCCC[NH2+]Cc1ccccc1[O-],CCCCNCc1ccccc1O	mol35404	CCCCNCc1ccccc1O
4.78000020980835	QSARToolbox	1	0	CCCCNP(=[OH+])(NCCCC)NCCCC	CCCCNP(=O)(NCCCC)NCCCC	mol35405	CCCCNP(=O)(NCCCC)NCCCC
2.92000007629395	QSARToolbox	0	-1	CCCCNP(=O)(O)O	CCCC[N-]P(=O)(O)O,CCCCNP(=O)([O-])O	mol35406	CCCCNP(=O)(O)O
2.88000011444092	QSARToolbox	1	0	CCCCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCCCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O,CCCCOC(=O)C[C@@H](NCCO)C(O)=[OH+]	CCCCOC(=O)C[C@@H](NCCO)C(=O)O,CCCCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-]	mol35407	CCCCOC(=O)CC(NCCO)C(=O)O
9.13000011444092	QSARToolbox	0	-1	CCCCOC(=S)NC(=O)c1ccccc1	CCCCOC(=S)[N-]C(=O)c1ccccc1	mol35408	CCCCOC(=S)NC(=O)c1ccccc1
6.15000009536743	QSARToolbox	1	0	CCCCOP(=O)(C[NH+](C)C)OCCCC,CCCCOP(=[OH+])(CN(C)C)OCCCC	CCCCOP(=O)(CN(C)C)OCCCC	mol35409	CCCCOP(=O)(CN(C)C)OCCCC
3.61999988555908	QSARToolbox	1	0	CCCCOP(=[OH+])(CN1CCOCC1)OCCCC,CCCCOP(=O)(C[NH+]1CCOCC1)OCCCC	CCCCOP(=O)(CN1CCOCC1)OCCCC	mol35410	CCCCOP(=O)(CN1CCOCC1)OCCCC
11.6000003814697	QSARToolbox	0	-1	CCCCOP(=O)(NC1CCCCC1)NC1CCCCC1	CCCCOP(=O)([N-]C1CCCCC1)NC1CCCCC1	mol35411	CCCCOP(=O)(NC1CCCCC1)NC1CCCCC1
4.73000001907349	QSARToolbox	0	-1	CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC	CCCCOP(=O)([N-]P(=O)(OCC)OCC)OCCCC	mol11811	CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC
8.68000030517578	QSARToolbox	1	0	CCCCOc1ccc(NC(=O)OCC[NH+](CC)CC)cc1,CCCCOc1ccc(NC(=[OH+])OCCN(CC)CC)cc1	CCCCOc1ccc(NC(=O)OCCN(CC)CC)cc1	mol35412	CCCCOc1ccc(NC(=O)OCCN(CC)CC)cc1
5.90000009536743	QSARToolbox	1	0	CCCCOc1ccc(C(=O)OCCC[NH+]2CCCCC2)cc1,CCCCOc1ccc(C(=[OH+])OCCCN2CCCCC2)cc1	CCCCOc1ccc(C(=O)OCCCN2CCCCC2)cc1	mol35413	CCCCOc1ccc(C(=O)OCCCN2CCCCC2)cc1
8.64000034332275	QSARToolbox	1	0	CCCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1,CCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1	mol35414	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1
8.69999980926514	QSARToolbox	1	0	CCCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OCC,CCCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OCC	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC	mol35415	CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
8.68000030517578	QSARToolbox	1	0	CCCCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1,CCCCOc1cccc(NC(=[OH+])OCCN(CC)CC)c1	CCCCOc1cccc(NC(=O)OCCN(CC)CC)c1	mol35416	CCCCOc1cccc(NC(=O)OCCN(CC)CC)c1
8.68000030517578	QSARToolbox	1	0	CCCCOc1ccccc1NC(=[OH+])OCCN(CC)CC,CCCCOc1ccccc1NC(=O)OCC[NH+](CC)CC	CCCCOc1ccccc1NC(=O)OCCN(CC)CC	mol35417	CCCCOc1ccccc1NC(=O)OCCN(CC)CC
13.3999996185303	QSARToolbox	0	-1	CCCCP(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1	CCC[CH-]P(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1,CCCCP(=O)(CCCC)C([O-])(c1ccccc1)c1ccccc1	mol35419	CCCCP(=O)(CCCC)C(O)(c1ccccc1)c1ccccc1
13.3400001525879	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@H](O)c1ccc(Cl)cc1	CCCCP(=O)(CCCC)[C-](O)c1ccc(Cl)cc1,CCCCP(=O)(CCCC)[C@H]([O-])c1ccc(Cl)cc1,CCC[CH-]P(=O)(CCCC)[C@H](O)c1ccc(Cl)cc1	mol35420	CCCCP(=O)(CCCC)C(O)c1ccc(Cl)cc1
13.3599996566772	QSARToolbox	0	-1	CCCCP(=O)(CCCC)[C@@H](O)c1ccc(N(C)C)cc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccc([NH+](C)C)cc1	CCCCP(=O)(CCCC)[C-](O)c1ccc(N(C)C)cc1,CCCCP(=O)(CCCC)[C@@H]([O-])c1ccc(N(C)C)cc1,CCC[CH-]P(=O)(CCCC)[C@@H](O)c1ccc(N(C)C)cc1	mol35421	CCCCP(=O)(CCCC)C(O)c1ccc(N(C)C)cc1
6.69999980926514	QSARToolbox	2	1	CCCCc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	CCCCc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CCCCc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol35423	CCCCc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.26999998092651	QSARToolbox	2	1	CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,CCCCc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	CCCCc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,CCCCc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CCCCc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	mol35424	CCCCc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
11.0	QSARToolbox	-1	-2	CCCN(CCC)C(=O)C(=NO)C(C)=N[O-],CCCN(CCC)C(=O)C(=N[O-])C(C)=NO	CCCN(CCC)C(=O)C(=N[O-])C(C)=N[O-]	mol35425	CCCN(CCC)C(=O)C(=NO)C(C)=NO
5.40000009536743	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12	mol35426	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(C)cc12
2.25	QSARToolbox	2	1	CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=[OH+])C[NH+](C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12	CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(C)cc12	mol35427	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(C)cc12
4.80000019073486	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12	mol35428	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(Cl)cc12
2.29999995231628	QSARToolbox	1	0	CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12	mol35429	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(Cl)cc12
5.15000009536743	QSARToolbox	1	0	CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=[OH+])OCC)cnc2ccc(OC)cc12	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12	mol35430	CCCN(CCC)C(=O)CN(C)c1c(C(=O)OCC)cnc2ccc(OC)cc12
2.20000004768372	QSARToolbox	1	0	CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(O)=[OH+])cnc2ccc(OC)cc12	CCCN(CCC)C(=O)C[NH+](C)c1c(C(=O)[O-])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CN(C)c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12	mol35431	CCCN(CCC)C(=O)CN(C)c1c(C(=O)O)cnc2ccc(OC)cc12
7.09999990463257	QSARToolbox	1	0	CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(C)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12	mol35432	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(C)cc12
3.04999995231628	QSARToolbox	2	1	CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(C)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(C)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(C)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(C)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(C)cc12	mol35433	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(C)cc12
6.44999980926514	QSARToolbox	1	0	CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12	mol35434	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(Cl)cc12
3.0	QSARToolbox	2	1	CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12	CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(Cl)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(Cl)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(Cl)cc12	mol35435	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(Cl)cc12
6.90000009536743	QSARToolbox	1	0	CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=[OH+])OCC)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)OCC)c[nH+]c2ccc(OC)cc12	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12	mol35436	CCCN(CCC)C(=O)CNc1c(C(=O)OCC)cnc2ccc(OC)cc12
3.04999995231628	QSARToolbox	2	1	CCCN(CCC)C(=[OH+])CNc1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])C[NH2+]c1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)c[nH+]c2ccc(OC)cc12	CCCN(CCC)C(=O)CNc1c(C(O)=[OH+])cnc2ccc(OC)cc12,CCCN(CCC)C(=O)CNc1c(C(=O)O)c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)[O-])c[nH+]c2ccc(OC)cc12,CCCN(CCC)C(=[OH+])CNc1c(C(=O)O)cnc2ccc(OC)cc12,CCCN(CCC)C(=O)C[NH2+]c1c(C(=O)O)cnc2ccc(OC)cc12	mol35437	CCCN(CCC)C(=O)CNc1c(C(=O)O)cnc2ccc(OC)cc12
6.30000019073486	QSARToolbox	1	0	CCCN(CCC)c1cccc(-c2cccc([NH+](CCC)CCC)n2)n1,CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)[nH+]2)n1	CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)n2)n1	mol35438	CCCN(CCC)c1cccc(-c2cccc(N(CCC)CCC)n2)n1
2.59999990463257	QSARToolbox	0	-1	CCCN(CCN[N+](=O)[O-])C(=O)N[N+](=O)[O-]	CCCN(CCN[N+](=O)[O-])C(=O)[N-][N+](=O)[O-],CCCN(CC[N-][N+](=O)[O-])C(=O)N[N+](=O)[O-]	mol35439	CCCN(CCN[N+](=O)[O-])C(=O)N[N+](=O)[O-]
7.84000015258789	QSARToolbox	1	0	CCC[NH+]1CCN(c2cccc3ccoc23)CC1,CCCN1CC[NH+](c2cccc3ccoc23)CC1	CCCN1CCN(c2cccc3ccoc23)CC1	mol35440	CCCN1CCN(c2cccc3ccoc23)CC1
7.80999994277954	QSARToolbox	1	0	CCCN1CCN(c2nccc[nH+]2)CC1,CCCN1CC[NH+](c2ncccn2)CC1,CCC[NH+]1CCN(c2ncccn2)CC1	CCCN1CCN(c2ncccn2)CC1	mol24631	CCCN1CCN(c2ncccn2)CC1
7.91	AttenGpKa training set	1	0	CCCN1CCN(c2nccc[nH+]2)CC1,CCCN1CC[NH+](c2ncccn2)CC1,CCC[NH+]1CCN(c2ncccn2)CC1	CCCN1CCN(c2ncccn2)CC1	mol24631	CCCN1CCN(c2ncccn2)CC1
4.23000001907349	QSARToolbox	1	0	CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,CCCN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1	CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,CCC[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCCN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,CCC[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCC[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,CCCN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1	mol35441	CCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
10.8100004196167	QSARToolbox	1	0	CCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCN1[C@H](C)CCC[C@@H]1C	mol24551	CCCN1[C@H](C)CCC[C@@H]1C
11.01	AttenGpKa training set	1	0	CCC[NH+]1[C@H](C)CCC[C@@H]1C	CCCN1[C@H](C)CCC[C@@H]1C	mol24551	CCCN1[C@H](C)CCC[C@@H]1C
1.92999994754791	QSARToolbox	1	0	CCCNC(=[OH+])c1ccccn1,CCCNC(=O)c1cccc[nH+]1	CCCNC(=O)c1ccccn1	mol35442	CCCNC(=O)c1ccccn1
9.69999980926514	QSARToolbox	1	0	CCC[NH2+]C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	CCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1	mol35443	CCCNC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
8.18000030517578	QSARToolbox	1	0	CCCNCC(=[OH+])NCc1ccccn1,CCCNCC(=O)NCc1cccc[nH+]1,CCC[NH2+]CC(=O)NCc1ccccn1	CCCNCC(=O)NCc1ccccn1	mol35444	CCCNCC(=O)NCc1ccccn1
9.81999969482422	QSARToolbox	1	0	CCCNCc1ccc2ccc3ccc(CNCCC)[nH+]c3c2n1,CCCNCc1ccc2ccc3ccc(C[NH2+]CCC)nc3c2n1	CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1	mol35445	CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1
1.57000005245209	QSARToolbox	1	0	CCCNc1ccc(C2(c3ccc([NH2+]CCC)cc3)OS(=O)(=O)c3ccccc32)cc1	CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35446	CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1
2.85999989509583	QSARToolbox	1	0	CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)O,CCCOC(=[OH+])C[C@H](NCCO)C(=O)O,CCCOC(=O)C[C@H](NCC[OH2+])C(=O)O,CCCOC(=O)C[C@H](NCCO)C(O)=[OH+]	CCCOC(=O)C[C@H]([NH2+]CCO)C(=O)[O-],CCCOC(=O)C[C@H](NCCO)C(=O)O	mol35447	CCCOC(=O)CC(NCCO)C(=O)O
6.15000009536743	QSARToolbox	1	0	CCCOP(=[OH+])(CN(C)C)OCCC,CCCOP(=O)(C[NH+](C)C)OCCC	CCCOP(=O)(CN(C)C)OCCC	mol35448	CCCOP(=O)(CN(C)C)OCCC
6.65999984741211	QSARToolbox	1	0	CCCOP(=O)(C[NH+](CC)CC)OCCC,CCCOP(=[OH+])(CN(CC)CC)OCCC	CCCOP(=O)(CN(CC)CC)OCCC	mol35449	CCCOP(=O)(CN(CC)CC)OCCC
6.55999994277954	QSARToolbox	1	0	CCCOP(=[OH+])(CN1CCCCC1)OCCC,CCCOP(=O)(C[NH+]1CCCCC1)OCCC	CCCOP(=O)(CN1CCCCC1)OCCC	mol35450	CCCOP(=O)(CN1CCCCC1)OCCC
3.9300000667572	QSARToolbox	1	0	CCCOP(=O)(C[NH+]1CCOCC1)OCCC,CCCOP(=[OH+])(CN1CCOCC1)OCCC	CCCOP(=O)(CN1CCOCC1)OCCC	mol35451	CCCOP(=O)(CN1CCOCC1)OCCC
6.0	QSARToolbox	0	-1	CCCO/C(=N\CCN[N+](=O)[O-])N[N+](=O)[O-]	CCCO/C(=N\CCN[N+](=O)[O-])[N-][N+](=O)[O-],CCCO/C(=N\CC[N-][N+](=O)[O-])N[N+](=O)[O-]	mol35452	CCCO/C(=N\CCN[N+](=O)[O-])N[N+](=O)[O-]
3.95000004768372	QSARToolbox	0	-1	CCCOc1cc[n+](O)c(C(=O)[O-])c1,CCCOc1cc[n+]([O-])c(C(=O)O)c1	CCCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25197	CCCOc1cc[n+]([O-])c(C(=O)O)c1
3.965	AttenGpKa training set	0	-1	CCCOc1cc[n+](O)c(C(=O)[O-])c1,CCCOc1cc[n+]([O-])c(C(=O)O)c1	CCCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25197	CCCOc1cc[n+]([O-])c(C(=O)O)c1
6.80000019073486	QSARToolbox	1	0	CCCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1CC,CCCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1CC	CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC	mol35453	CCCOc1ccc(C(=O)OCCN(CC)CC)cc1CC
6.09000015258789	QSARToolbox	1	0	CCCOc1cccc(C(=O)OCC[NH+](CC)CC)c1,CCCOc1cccc(C(=[OH+])OCCN(CC)CC)c1	CCCOc1cccc(C(=O)OCCN(CC)CC)c1	mol35454	CCCOc1cccc(C(=O)OCCN(CC)CC)c1
7.1100001335144	QSARToolbox	0	-1	Cc1cc([O-])n2nc(N)c(N=[NH+]c3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccccc3)c2[nH+]1,Cc1cc([O-])n2nc([NH3+])c(N=Nc3ccccc3)c2n1,Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2[nH+]c(N)c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c([NH+]=Nc3ccccc3)c2n1	Cc1cc(O)n2nc([NH-])c(N=Nc3ccccc3)c2n1,Cc1cc([O-])n2nc(N)c(N=Nc3ccccc3)c2n1	mol35455	Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1
8.0	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-],Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1O,Cc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(C)cc1[O-],Cc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-]	Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(C)cc1[O-]	mol35456	Cc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)c(C)cc1O
5.6399998664856	QSARToolbox	0	-1	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1O	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1[O-]	mol35458	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)cc(Br)c1O
11.5100002288818	QSARToolbox	-2	-3	Cc1cc(/N=[NH+]/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/[NH+]=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-],Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1O,Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)O)c1[O-],Cc1cc(/N=N/c2ccc(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-]	Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)cc(C(=O)[O-])c1[O-]	mol35459	Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)O)c1O
6.84999990463257	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1[O-]	mol35461	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O
7.40000009536743	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1[O-]	mol35461	Cc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C)c1O
8.43000030517578	QSARToolbox	-1	-2	Cc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1O	Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)cc(C)c1[O-]	mol35462	Cc1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)cc(C)c1O
7.8899998664856	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(C(=O)O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(C(=O)[O-])cc2)cc(C)c1O	Cc1cc(/N=N/c2ccc(C(=O)[O-])cc2)cc(C)c1[O-]	mol35463	Cc1cc(/N=N/c2ccc(C(=O)O)cc2)cc(C)c1O
7.67999982833862	QSARToolbox	0	-1	Cc1cc(/N=N/c2ccc(S([NH3+])(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S([NH-])(=O)=O)cc2)cc(C)c1O	mol35464	Cc1cc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc(C)c1O
8.09000015258789	QSARToolbox	-1	-2	Cc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc(C)c1[O-]	mol35465	Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1O
7.8899998664856	QSARToolbox	-1	-2	Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-]	Cc1cc(/N=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1O,Cc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-],Cc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)cc(C)c1[O-],Cc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)cc(C)c1[O-]	mol35466	Cc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)cc(C)c1O
4.71000003814697	QSARToolbox	0	-1	Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-]	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3[O-])c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1O,Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2[O-])c1[O-],Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)[NH+](CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2[O-])c1[O-],Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)[NH+](CCO)CCO)cc(C)c3[O-])c2O)c1[O-]	mol35467	Cc1cc(S(=O)(=O)N(CCO)CCO)cc(Cc2cc(S(=O)(=O)N(CCO)CCO)cc(Cc3cc(S(=O)(=O)N(CCO)CCO)cc(C)c3O)c2O)c1O
9.34000015258789	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc(O)cc1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc([O-])cc1	mol35468	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)/C=C/c1ccc(O)cc1
4.25	QSARToolbox	1	0	Cc1cc([As](O)(O)=[OH+])ccc1N,Cc1cc([As](=O)(O)O)ccc1[NH3+]	Cc1cc([As](=O)(O)O)ccc1N,Cc1cc([As](=O)([O-])O)ccc1[NH3+]	mol35470	Cc1cc([As](=O)(O)O)ccc1N
9.60999965667725	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])ccc1[NH+]=Cc1c([O-])ccc2ccccc12,Cc1cc([N+](=O)[O-])ccc1N=Cc1c(O)ccc2ccccc12	Cc1cc([N+](=O)[O-])ccc1N=Cc1c([O-])ccc2ccccc12	mol35471	Cc1cc([N+](=O)[O-])ccc1N=Cc1c(O)ccc2ccccc12
7.09999990463257	QSARToolbox	-1	-2	Cc1cc([N+](=O)[O-])ccc1/N=N/C([O-])=N/Nc1ccc([N+](=O)[O-])cc1C,Cc1cc([N+](=O)[O-])ccc1/N=N/C(O)=N/[N-]c1ccc([N+](=O)[O-])cc1C	Cc1cc([N+](=O)[O-])ccc1/N=N/C([O-])=N/[N-]c1ccc([N+](=O)[O-])cc1C	mol35472	Cc1cc([N+](=O)[O-])ccc1/N=N/C(O)=NNc1ccc([N+](=O)[O-])cc1C
7.53000020980835	QSARToolbox	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1[O-]	mol35473	Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)ccc1O
9.48999977111816	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[nH+]nc1NCCN,Cc1cc(-c2ccccc2)nnc1[NH2+]CCN,Cc1cc(-c2ccccc2)nnc1NCC[NH3+],Cc1cc(-c2ccccc2)n[nH+]c1NCCN	Cc1cc(-c2ccccc2)nnc1NCCN	mol35474	Cc1cc(-c2ccccc2)nnc1NCCN
12.1000003814697	QSARToolbox	0	-1	Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)CNCc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])C[NH2+]Cc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])CNCc1cccc([nH+]1)CNC2,Cc1cc2c([O-])c(c1)C[NH2+]Cc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2	Cc1cc2c([O-])c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc(n1)C[NH2+]Cc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2,Cc1cc2c([O-])c(c1)CNCc1cccc([nH+]1)CNCc1cc(C)cc(c1[O-])CNCc1cccc(n1)CNC2	mol35475	Cc1cc2c(O)c(c1)CNCc1cccc(n1)CNCc1cc(C)cc(c1O)CNCc1cccc(n1)CNC2
6.59000015258789	QSARToolbox	1	0	Cc1cc2c(C)cccc2c(C)[nH+]1	Cc1cc2c(C)cccc2c(C)n1	mol35476	Cc1cc2c(C)cccc2c(C)n1
4.88000011444092	QSARToolbox	1	0	Cc1cc2c(C)cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c(C)cccc2c(-c2ccccc2)n1	mol35477	Cc1cc2c(C)cccc2c(-c2ccccc2)n1
5.03000020980835	QSARToolbox	1	0	Cc1cc2c(Cl)cccc2c(C)[nH+]1	Cc1cc2c(Cl)cccc2c(C)n1	mol35478	Cc1cc2c(Cl)cccc2c(C)n1
3.91000008583069	QSARToolbox	1	0	Cc1cc2c(Cl)cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c(Cl)cccc2c(-c2ccccc2)n1	mol35479	Cc1cc2c(Cl)cccc2c(-c2ccccc2)n1
4.01999998092651	QSARToolbox	1	0	Cc1cc2c([N+](=O)[O-])cccc2c(C)[nH+]1	Cc1cc2c([N+](=O)[O-])cccc2c(C)n1	mol35480	Cc1cc2c([N+](=O)[O-])cccc2c(C)n1
3.0699999332428	QSARToolbox	1	0	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)[nH+]1	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)n1	mol35481	Cc1cc2c([N+](=O)[O-])cccc2c(-c2ccccc2)n1
5.23000001907349	QSARToolbox	1	0	Cc1cc2cc(Cl)ccc2c(C)[nH+]1	Cc1cc2cc(Cl)ccc2c(C)n1	mol35482	Cc1cc2cc(Cl)ccc2c(C)n1
4.5	QSARToolbox	1	0	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)[nH+]1	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)n1	mol35483	Cc1cc2cc(Cl)ccc2c(-c2ccccc2)n1
3.08999991416931	QSARToolbox	1	0	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)[nH+]1	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)n1	mol35484	Cc1cc2cc([N+](=O)[O-])ccc2c(-c2ccccc2)n1
5.07999992370606	QSARToolbox	1	0	Cc1cc2ccc(Cl)cc2c(C)[nH+]1	Cc1cc2ccc(Cl)cc2c(C)n1	mol35485	Cc1cc2ccc(Cl)cc2c(C)n1
4.15999984741211	QSARToolbox	1	0	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)[nH+]1	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)n1	mol35486	Cc1cc2ccc(Cl)cc2c(-c2ccccc2)n1
3.83999991416931	QSARToolbox	1	0	Cc1cc2ccc([N+](=O)[O-])cc2c(C)[nH+]1	Cc1cc2ccc([N+](=O)[O-])cc2c(C)n1	mol35487	Cc1cc2ccc([N+](=O)[O-])cc2c(C)n1
3.39000010490417	QSARToolbox	1	0	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)[nH+]1	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1	mol35488	Cc1cc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)n1
5.3899998664856	QSARToolbox	1	0	Cc1cc2ccc3ccc[nH+]c3c2[nH]1	Cc1cc2ccc3cccnc3c2[nH]1	mol35489	Cc1cc2ccc3cccnc3c2[nH]1
4.98999977111816	QSARToolbox	1	0	Cc1cc2ccccc2c(-c2ccccc2)[nH+]1	Cc1cc2ccccc2c(-c2ccccc2)n1	mol26104	Cc1cc2ccccc2c(-c2ccccc2)n1
6.30000019073486	QSARToolbox	1	0	Cc1cc2nc3ccc(N)cc3nc2cc1[NH3+],Cc1cc2nc3ccc([NH3+])cc3nc2cc1N,Cc1cc2nc3ccc(N)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N)cc3nc2cc1N	Cc1cc2nc3ccc(N)cc3nc2cc1N	mol35490	Cc1cc2nc3ccc(N)cc3nc2cc1N
4.09000015258789	QSARToolbox	1	0	Cc1cc2[nH+]c3ccccc3c(Cl)c2cc1C	Cc1cc2nc3ccccc3c(Cl)c2cc1C	mol35491	Cc1cc2nc3ccccc3c(Cl)c2cc1C
4.57999992370606	QSARToolbox	1	0	Cc1cc2[nH+]cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3[OH2+])c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H]([OH2+])[C@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3OC[C@H]([OH2+])[C@H](O)[C@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C	mol35492	Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C
9.72000026702881	QSARToolbox	1	0	N[C@H]1CCCC[C@H]1[OH2+],[NH3+][C@H]1CCCC[C@H]1O	N[C@H]1CCCC[C@H]1O	mol35493	N[C@H]1CCCC[C@H]1O
9.69999980926514	QSARToolbox	1	0	N[C@H]1CCC[C@H]1[OH2+],[NH3+][C@H]1CCC[C@H]1O	N[C@H]1CCC[C@H]1O	mol35494	N[C@H]1CCC[C@H]1O
10.5	QSARToolbox	1	0	N[C@@H]1C[C@H](N)C[C@H]([NH3+])C1	N[C@H]1C[C@@H](N)C[C@@H](N)C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
9.06999969482422	QSARToolbox	2	1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@@H]1C[C@H](N)C[C@H]([NH3+])C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
7.76000022888184	QSARToolbox	3	2	[NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	mol35495	N[C@H]1C[C@@H](N)C[C@@H](N)C1
7.82000017166138	QSARToolbox	1	0	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1[OH2+])O2,[NH3+][C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2	mol35496	N[C@@H]1[C@@H]2OC[C@H](C[C@@H]1O)O2
7.01999998092651	QSARToolbox	1	0	N[C@@H]1c2nccn2[C@H](C[OH2+])[C@@H](O)[C@@H]1O,N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1[OH2+],[NH3+][C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O,N[C@@H]1c2[nH+]ccn2[C@H](CO)[C@@H](O)[C@@H]1O,N[C@@H]1c2nccn2[C@H](CO)[C@@H]([OH2+])[C@@H]1O	N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O	mol35497	N[C@@H]1c2nccn2[C@H](CO)[C@@H](O)[C@@H]1O
7.05999994277954	QSARToolbox	1	0	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1[OH2+],[NH3+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O	mol35498	N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](OCc2ccccc2)[C@@H]1O
7.90000009536743	QSARToolbox	0	-1	C=C[C](N)O	""	mol35499	C=C[C](N)O
12.3000001907349	QSARToolbox	-2	-3	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
10.289999961853	QSARToolbox	-2	-3	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
8.85000038146973	QSARToolbox	-1	-2	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C([O-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(O)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([O-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35509	N/C(O)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
12.1999998092651	QSARToolbox	-2	-3	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
9.92000007629395	QSARToolbox	-1	-2	N/C([S-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
7.40999984741211	QSARToolbox	-1	-2	N/C([S-])=N/[NH+]=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21	N/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C([S-])=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)O)cc21,N/C(S)=N/N=C1/C(=O)[N-]c2ccc(S(=O)(=O)[O-])cc21,[NH-]/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)[O-])cc21,[NH-]/C([S-])=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21	mol35510	N/C(S)=N/N=C1/C(=O)Nc2ccc(S(=O)(=O)O)cc21
5.1399998664856	QSARToolbox	0	-1	Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,[NH3+]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,[NH-]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	mol35517	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
3.74000000953674	QSARToolbox	0	-1	Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=[NH+]c2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c([NH+]=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,[NH3+]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	Nc1c(N=Nc2ccc(-c3ccc(N=[NH+]c4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4[NH3+])cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,[NH-]c1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc([NH+]=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12	mol35517	Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
2.40000009536743	QSARToolbox	1	0	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1O,[NH3+]c1c2c(ncn2Cc2ccccc2)nc[n+]1[O-],Nc1c2c(ncn2Cc2ccccc2)[nH+]c[n+]1[O-],Nc1c2c(nc[n+]1[O-])[nH+]cn2Cc1ccccc1	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1[O-]	mol14850	Nc1c2c(ncn2Cc2ccccc2)nc[n+]1[O-]
5.21000003814697	QSARToolbox	1	0	Nc1c([NH3+])cc(Br)cc1[N+](=O)[O-],Nc1cc(Br)cc([N+](=O)[O-])c1[NH3+]	Nc1cc(Br)cc([N+](=O)[O-])c1N	mol35518	Nc1cc(Br)cc([N+](=O)[O-])c1N
4.19999980926514	QSARToolbox	2	1	N=C1C=CC(=[NH+]c2ccc(Cl)cc2[NH3+])C=C1,[NH2+]=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1,Nc1cc(Cl)ccc1[NH+]=C1C=CC(=[NH2+])C=C1	Nc1cc(Cl)ccc1N=C1C=CC(=[NH2+])C=C1,N=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1,N=C1C=CC(=[NH+]c2ccc(Cl)cc2N)C=C1	mol35519	N=C1C=CC(=Nc2ccc(Cl)cc2N)C=C1
10.7399997711182	QSARToolbox	1	0	Nc1cc([N+](=O)[O-])ccc1N1CCNCC[NH2+]CCNCC1,Nc1cc([N+](=O)[O-])ccc1[NH+]1CCNCCNCCNCC1,[NH3+]c1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1,Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCC[NH2+]CC1	Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1	mol35520	Nc1cc([N+](=O)[O-])ccc1N1CCNCCNCCNCC1
10.4200000762939	QSARToolbox	1	0	Nc1ccc(N2CCNCCNCC[NH2+]CC2)c([N+](=O)[O-])c1,Nc1ccc([NH+]2CCNCCNCCNCC2)c([N+](=O)[O-])c1,Nc1ccc(N2CCNCC[NH2+]CCNCC2)c([N+](=O)[O-])c1,[NH3+]c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	mol35522	Nc1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1
7.90000009536743	QSARToolbox	1	0	Nc1ccc(NC(=[OH+])CN2CCCCC2)cc1,Nc1ccc(NC(=O)C[NH+]2CCCCC2)cc1,[NH3+]c1ccc(NC(=O)CN2CCCCC2)cc1	Nc1ccc(NC(=O)CN2CCCCC2)cc1	mol35523	Nc1ccc(NC(=O)CN2CCCCC2)cc1
3.09999990463257	QSARToolbox	1	0	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])cc1,Nc1ccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	mol35525	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.22000002861023	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1,[NH3+]c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c1	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c1	mol35526	Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
3.29999995231628	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1,[NH3+]c1ccc(S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)[O-])c1	mol35527	Nc1ccc(S(=O)(=O)c2ccccc2)c(C(=O)O)c1
1.5900000333786	QSARToolbox	1	0	Nc1ccc(C2(c3ccc([NH3+])cc3)OS(=O)(=O)c3ccccc32)cc1	Nc1ccc(C2(c3ccc(N)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35528	Nc1ccc(C2(c3ccc(N)cc3)OS(=O)(=O)c3ccccc32)cc1
1.54999995231628	QSARToolbox	2	1	Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2c[nH+]cs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2c[nH+]cs2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=[OH+])c2ccccc2)c2cncs2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2cncs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2c[nH+]cs2)cc1	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2c[nH+]cs2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2cncs2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2cncs2)cc1	mol35530	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2cncs2)cc1
1.07000005245209	QSARToolbox	2	1	[NH3+]c1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2[nH+]ccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2nccc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)N(COC(=[OH+])c2ccccc2)c2ncccn2)cc1,Nc1ccc(S(=O)(=O)[NH+](COC(=O)c2ccccc2)c2ncccn2)cc1	mol35531	Nc1ccc(S(=O)(=O)N(COC(=O)c2ccccc2)c2ncccn2)cc1
8.39999961853027	QSARToolbox	0	-1	[NH3+]c1ccc(S(=O)(=O)c2cc([O-])ccc2O)cc1,Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1,[NH3+]c1ccc(S(=O)(=O)c2cc(O)ccc2[O-])cc1	[NH3+]c1ccc(S(=O)(=O)c2cc([O-])ccc2[O-])cc1,Nc1ccc(S(=O)(=O)c2cc([O-])ccc2O)cc1,Nc1ccc(S(=O)(=O)c2cc(O)ccc2[O-])cc1	mol35532	Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
9.80000019073486	QSARToolbox	0	-1	Nc1ccc([C](O)c2ccccc2)cc1	""	mol35533	Nc1ccc([C](O)c2ccccc2)cc1
3.70000004768372	QSARToolbox	0	-1	Nc1ccc([P@@H](=O)O)cc1,[NH3+]c1ccc([P@@H](=O)[O-])cc1	Nc1ccc([P@@H](=O)[O-])cc1	mol35534	Nc1ccc([PH](=O)O)cc1
3.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	[NH3+]c1ccc([As](=O)([O-])O)cc1[N+](=O)[O-],Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	mol35535	Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
6.0	QSARToolbox	1	0	Nc1ccc([As](O)(O)=[OH+])cc1N,[NH3+]c1ccc([As](=O)([O-])O)cc1[NH3+],Nc1cc([As](=O)(O)O)ccc1[NH3+],Nc1ccc([As](=O)(O)O)cc1[NH3+]	Nc1ccc([As](=O)(O)O)cc1N,Nc1ccc([As](=O)([O-])O)cc1[NH3+],[NH3+]c1ccc([As](=O)([O-])[O-])cc1[NH3+],Nc1cc([As](=O)([O-])O)ccc1[NH3+]	mol35536	Nc1ccc([As](=O)(O)O)cc1N
10.1000003814697	QSARToolbox	-1	-2	Nc1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	Nc1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24840	Nc1ccc2c(c1)C(O)(OO)N=NC2=O
10.1	AttenGpKa training set	-1	-2	Nc1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	Nc1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24840	Nc1ccc2c(c1)C(O)(OO)N=NC2=O
7.84999990463257	QSARToolbox	1	0	Nc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,[NH3+]c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	Nc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35537	Nc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.75	QSARToolbox	1	0	Nc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,Nc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,[NH3+]c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,Nc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol35538	Nc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
4.30000019073486	QSARToolbox	0	-1	Nc1ccc2ccccc2c1OS(=O)(=O)O,[NH3+]c1ccc2ccccc2c1OS(=O)(=O)[O-]	Nc1ccc2ccccc2c1OS(=O)(=O)[O-]	mol35539	Nc1ccc2ccccc2c1OS(=O)(=O)O
2.90000009536743	QSARToolbox	1	0	Nc1ccc2[nH+]c3ccc(Cl)cc3nc2c1,Nc1ccc2nc3ccc(Cl)cc3[nH+]c2c1,[NH3+]c1ccc2nc3ccc(Cl)cc3nc2c1	Nc1ccc2nc3ccc(Cl)cc3nc2c1	mol35541	Nc1ccc2nc3ccc(Cl)cc3nc2c1
5.69999980926514	QSARToolbox	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.0	QSARToolbox	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
5.8	AttenGpKa training set	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.525	AttenGpKa training set	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
1.3	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1C(=O)O	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O,[NH3+]c1cccc(C(=O)[O-])c1C(=O)O	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
2.97000002861023	QSARToolbox	1	0	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])c1,[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	mol35542	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
5.59999990463257	QSARToolbox	1	0	Nc1cccc(-c2cccc(Br)[nH+]2)n1,[NH3+]c1cccc(-c2cccc(Br)n2)n1,Nc1cccc(-c2cccc(Br)n2)[nH+]1	Nc1cccc(-c2cccc(Br)n2)n1	mol35543	Nc1cccc(-c2cccc(Br)n2)n1
5.69999980926514	QSARToolbox	1	0	Nc1cccc(-c2cccc(Cl)n2)[nH+]1,[NH3+]c1cccc(-c2cccc(Cl)n2)n1,Nc1cccc(-c2cccc(Cl)[nH+]2)n1	Nc1cccc(-c2cccc(Cl)n2)n1	mol35544	Nc1cccc(-c2cccc(Cl)n2)n1
10.3999996185303	QSARToolbox	-1	-2	Nc1cccc2c1[C@@](O)(O[O-])N=NC2=O	Nc1cccc2c1[C@@]([O-])(O[O-])N=NC2=O	mol24839	Nc1cccc2c1C(O)(OO)N=NC2=O
10.4	AttenGpKa training set	-1	-2	Nc1cccc2c1[C@@](O)(O[O-])N=NC2=O	Nc1cccc2c1[C@@]([O-])(O[O-])N=NC2=O	mol24839	Nc1cccc2c1C(O)(OO)N=NC2=O
4.30000019073486	QSARToolbox	2	1	N=C1C=CC(=[NH+]c2ccccc2[NH3+])C=C1,[NH2+]=C1C=CC(=Nc2ccccc2[NH3+])C=C1,Nc1ccccc1[NH+]=C1C=CC(=[NH2+])C=C1	N=C1C=CC(=[NH+]c2ccccc2N)C=C1,N=C1C=CC(=Nc2ccccc2[NH3+])C=C1,Nc1ccccc1N=C1C=CC(=[NH2+])C=C1	mol35546	N=C1C=CC(=Nc2ccccc2N)C=C1
8.80000019073486	QSARToolbox	0	-1	Nc1ccccc1[C](O)c1ccccc1	""	mol35547	Nc1ccccc1[C](O)c1ccccc1
3.25	QSARToolbox	1	0	Nc1cc[nH+]cc1O,[NH3+]c1ccncc1O,[NH3+]c1cc[nH+]cc1[O-]	[NH3+]c1ccncc1[O-],Nc1ccncc1O,Nc1cc[nH+]cc1[O-]	mol35548	Nc1ccncc1O
3.38000011444092	QSARToolbox	1	0	[NH3+]c1ccsc1	Nc1ccsc1	mol35549	Nc1ccsc1
6.05000019073486	QSARToolbox	1	0	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[NH3+]c1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1cncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol35550	Nc1cncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.40000009536743	QSARToolbox	1	0	[NH3+]c1c2[n+]([O-])cnc-2ncn1Cc1ccccc1,Nc1c2[n+](O)cnc-2ncn1Cc1ccccc1,Nc1c2[n+]([O-])cnc-2[nH+]cn1Cc1ccccc1,Nc1c2[n+]([O-])c[nH+]c-2ncn1Cc1ccccc1	[NH-]c1c2[n+](O)cnc-2ncn1Cc1ccccc1,Nc1c2[n+]([O-])cnc-2ncn1Cc1ccccc1	mol35551	Nc1c2[n+]([O-])cnc-2ncn1Cc1ccccc1
3.70000004768372	QSARToolbox	1	0	C=Cc1nc(N)[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc(N)nc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1,C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,C=Cc1[nH+]c(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,C=Cc1nc([NH3+])nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol35552	C=Cc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
8.80000019073486	QSARToolbox	1	0	C=CCNc1nc(N)[nH+]c(N)n1,C=CCNc1nc(N)nc([NH3+])n1,C=CCNc1nc(N)nc(N)[nH+]1,C=CC[NH2+]c1nc(N)nc(N)n1	C=CCNc1nc(N)nc(N)n1	mol35553	C=CCNc1nc(N)nc(N)n1
8.84000015258789	QSARToolbox	1	0	Nc1nc([NH3+])nc(NCCO)n1,Nc1nc(N)nc([NH2+]CCO)n1,Nc1nc(NCCO)nc(N)[nH+]1,Nc1nc(N)[nH+]c(NCCO)n1,Nc1nc(N)nc(NCC[OH2+])n1	Nc1nc(N)nc(NCCO)n1	mol35554	Nc1nc(N)nc(NCCO)n1
8.88000011444092	QSARToolbox	0	-1	Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1C	Cc1ccc(C(=O)CC(=O)c2ccco2)c([O-])c1C,Cc1ccc(C(=O)[CH-]C(=O)c2ccco2)c(O)c1C	mol35555	Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1C
11.0	QSARToolbox	-1	-2	Cc1ccc(C(=O)O)c(C(=O)[N-]c2ccccc2)c1,Cc1ccc(C(=O)[O-])c(C(=O)Nc2ccccc2)c1	Cc1ccc(C(=O)[O-])c(C(=O)[N-]c2ccccc2)c1	mol35556	Cc1ccc(C(=O)O)c(C(=O)Nc2ccccc2)c1
8.77000045776367	QSARToolbox	0	-1	Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1O	Cc1ccc(C)c(C(=O)[CH-]C(=O)c2ccco2)c1O,Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1[O-]	mol35557	Cc1ccc(C)c(C(=O)CC(=O)c2ccco2)c1O
10.1000003814697	QSARToolbox	0	-1	Cc1ccc(C)c(/N=[NH+]/C([O-])=N/Nc2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C(O)=N/Nc2cc(C)ccc2C)c1,Cc1ccc(C)c(N/N=C([O-])/N=[NH+]/c2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C([O-])=N/[NH2+]c2cc(C)ccc2C)c1	Cc1ccc(C)c(/N=N/C(O)=N/[N-]c2cc(C)ccc2C)c1,Cc1ccc(C)c(/N=N/C([O-])=N/Nc2cc(C)ccc2C)c1	mol35558	Cc1ccc(C)c(/N=N/C(O)=NNc2cc(C)ccc2C)c1
6.14799976348877	QSARToolbox	0	-1	Cc1ccc(C)c(Nc2nnn[nH]2)c1	Cc1ccc(C)c(Nc2nnn[n-]2)c1,Cc1ccc(C)c([N-]c2nnn[nH]2)c1	mol35559	Cc1ccc(C)c(Nc2nnn[nH]2)c1
10.5600004196167	QSARToolbox	0	-1	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1O	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1[O-]	mol35560	Cc1ccc(C)c(Oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1O
10.4799995422363	QSARToolbox	0	-1	Cc1ccc(C=Nc2ccccc2)c(O)c1,Cc1ccc(C=[NH+]c2ccccc2)c([O-])c1	Cc1ccc(C=Nc2ccccc2)c([O-])c1	mol35561	Cc1ccc(C=Nc2ccccc2)c(O)c1
10.0	QSARToolbox	-1	-2	Cc1ccc(C=Nc2ccccc2[O-])c(O)c1,Cc1ccc(C=[NH+]c2ccccc2[O-])c([O-])c1,Cc1ccc(C=Nc2ccccc2O)c([O-])c1	Cc1ccc(C=Nc2ccccc2[O-])c([O-])c1	mol35562	Cc1ccc(C=Nc2ccccc2O)c(O)c1
0.25	QSARToolbox	1	0	Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1,Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1,Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1	Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1	mol35563	Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1
6.88800001144409	QSARToolbox	0	-1	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1,Cc1ccc([NH+]=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])nc1	mol35564	Cc1ccc(N=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)nc1
7.16400003433228	QSARToolbox	0	-1	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])[nH+]c1,Cc1ccc([NH+]=Cc2cc([N+](=O)[O-])ccc2[O-])nc1,Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])nc1	mol35565	Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1
6.23400020599365	QSARToolbox	1	0	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)[nH+]c1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2O)nc1	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2[O-])[nH+]c1,Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)nc1,Cc1ccc([NH+]=Cc2cccc([N+](=O)[O-])c2[O-])nc1	mol35566	Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2O)nc1
9.3129997253418	QSARToolbox	0	-1	Cc1ccc(N=Cc2ccccc2[O-])[nH+]c1,Cc1ccc(N=Cc2ccccc2O)nc1,Cc1ccc([NH+]=Cc2ccccc2[O-])nc1	Cc1ccc(N=Cc2ccccc2[O-])nc1	mol35567	Cc1ccc(N=Cc2ccccc2O)nc1
10.8500003814697	QSARToolbox	0	-1	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28057	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
10.85	AttenGpKa training set	0	-1	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28057	Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
9.19999980926514	QSARToolbox	1	0	Cc1ccc(NC(=[NH2+])c2ccccc2)cc1	Cc1ccc(NC(=N)c2ccccc2)cc1	mol28077	Cc1ccc(NC(=N)c2ccccc2)cc1
9.4	AttenGpKa training set	1	0	Cc1ccc(NC(=[NH2+])c2ccccc2)cc1	Cc1ccc(NC(=N)c2ccccc2)cc1	mol28077	Cc1ccc(NC(=N)c2ccccc2)cc1
10.3500003814697	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1ccc(C)cc1,CC(=NO)C(=N[O-])C(=O)Nc1ccc(C)cc1,CC(=NO)C(=NO)C(=O)[N-]c1ccc(C)cc1	CC(=N[O-])C(=NO)C(=O)[N-]c1ccc(C)cc1,CC(=N[O-])C(=N[O-])C(=O)Nc1ccc(C)cc1,CC(=NO)C(=N[O-])C(=O)[N-]c1ccc(C)cc1	mol35568	CC(=NO)C(=NO)C(=O)Nc1ccc(C)cc1
5.5	QSARToolbox	0	-1	Cc1ccc(NC(=S)Sc2ccccc2)cc1	Cc1ccc([N-]C(=S)Sc2ccccc2)cc1	mol35569	Cc1ccc(NC(=S)Sc2ccccc2)cc1
1.42999994754791	QSARToolbox	0	-1	Cc1ccc(NCS(=O)(=O)O)cc1,Cc1ccc([NH2+]CS(=O)(=O)[O-])cc1	Cc1ccc(NCS(=O)(=O)[O-])cc1	mol35571	Cc1ccc(NCS(=O)(=O)O)cc1
9.80000019073486	QSARToolbox	-1	-2	Cc1ccc(/N=N/C(O)=N/[N-]c2ccc(C)cc2)cc1,Cc1ccc(/N=N/C([O-])=N/Nc2ccc(C)cc2)cc1	Cc1ccc(/N=N/C([O-])=N/[N-]c2ccc(C)cc2)cc1	mol35572	Cc1ccc(/N=N/C(O)=NNc2ccc(C)cc2)cc1
7.09999990463257	QSARToolbox	0	-1	Cc1ccc(N/N=C([O-])/N=[NH+]/c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C(O)=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C([O-])=N/[NH2+]c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=[NH+]/C([O-])=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	Cc1ccc(/N=N/C(O)=N/[N-]c2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1,Cc1ccc(/N=N/C([O-])=N/Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	mol35573	Cc1ccc(/N=N/C(O)=NNc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
5.98999977111816	QSARToolbox	1	0	Cc1ccc(N/[NH+]=C/c2ccccn2)nc1,Cc1ccc(N/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/N=C/c2cccc[nH+]2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)nc1	Cc1ccc(N/N=C/c2ccccn2)nc1	mol35574	Cc1ccc(N/N=C/c2ccccn2)nc1
3.27999997138977	QSARToolbox	2	1	Cc1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,Cc1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1,Cc1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1,Cc1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1	Cc1ccc(N/[NH+]=C/c2ccccn2)nc1,Cc1ccc(N/N=C/c2ccccn2)[nH+]c1,Cc1ccc(N/N=C/c2cccc[nH+]2)nc1,Cc1ccc([NH2+]/N=C/c2ccccn2)nc1	mol35574	Cc1ccc(N/N=C/c2ccccn2)nc1
9.35000038146973	QSARToolbox	0	-1	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2c([O-])cccc2C3=O)cc1	Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2c(O)cccc2C3=O)cc1,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1	mol35575	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1
9.5	QSARToolbox	0	-1	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc(Nc2ccc([NH2+]c3ccc(C)cc3)c3c2C(=O)c2c([O-])cccc2C3=O)cc1	Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2c(O)cccc2C3=O)cc1,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc([O-])c2C3=O)cc1,Cc1ccc([N-]c2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1	mol35575	Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1
2.13000011444092	QSARToolbox	1	0	Cc1ccc([NH2+]c2ccccc2C(=O)O)cc1C,Cc1ccc(Nc2ccccc2C(O)=[OH+])cc1C	Cc1ccc([NH2+]c2ccccc2C(=O)[O-])cc1C,Cc1ccc(Nc2ccccc2C(=O)O)cc1C	mol35577	Cc1ccc(Nc2ccccc2C(=O)O)cc1C
3.6800000667572	QSARToolbox	1	0	CC1=NN(c2nc(C)c(C)c([NH2+]c3ccc(C)cc3)n2)C(=O)C1,CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=[OH+])C1,CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)[nH+]2)C(=O)C1,CC1=[NH+]N(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1,CC1=NN(c2nc(Nc3ccc(C)cc3)c(C)c(C)[nH+]2)C(=O)C1	CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1	mol35578	CC1=NN(c2nc(C)c(C)c(Nc3ccc(C)cc3)n2)C(=O)C1
6.0460000038147	QSARToolbox	0	-1	Cc1ccc(Nc2nnn[nH]2)cc1	Cc1ccc(Nc2nnn[n-]2)cc1,Cc1ccc([N-]c2nnn[nH]2)cc1	mol25912	Cc1ccc(Nc2nnn[nH]2)cc1
5.66800022125244	QSARToolbox	0	-1	Cc1ccc(Nc2nnn[nH]2)cc1Cl	Cc1ccc([N-]c2nnn[nH]2)cc1Cl,Cc1ccc(Nc2nnn[n-]2)cc1Cl	mol35579	Cc1ccc(Nc2nnn[nH]2)cc1Cl
10.5200004577637	QSARToolbox	0	-1	Cc1ccc(O)c(C=Nc2ccccc2)c1,Cc1ccc([O-])c(C=[NH+]c2ccccc2)c1	Cc1ccc([O-])c(C=Nc2ccccc2)c1	mol35580	Cc1ccc(O)c(C=Nc2ccccc2)c1
10.4499998092651	QSARToolbox	-1	-2	Cc1ccc(O)c(C=Nc2ccccc2[O-])c1,Cc1ccc([O-])c(C=Nc2ccccc2O)c1,Cc1ccc([O-])c(C=[NH+]c2ccccc2[O-])c1	Cc1ccc([O-])c(C=Nc2ccccc2[O-])c1	mol35581	Cc1ccc(O)c(C=Nc2ccccc2O)c1
12.1000003814697	QSARToolbox	-2	-3	Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1,Cc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,Cc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol35582	Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
3.84999990463257	QSARToolbox	0	-1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])c1,Cc1ccc([O-])c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1	mol35583	Cc1ccc(O)c(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
6.03000020980835	QSARToolbox	-1	-2	Cc1ccc([O-])c(C(=O)Nc2nnn[nH]2)c1,Cc1ccc(O)c(C(=O)Nc2nnn[n-]2)c1,Cc1ccc(O)c(C(=O)[N-]c2nnn[nH]2)c1	Cc1ccc([O-])c(C(=O)Nc2nnn[n-]2)c1,Cc1ccc(O)c(C(=O)[N-]c2nnn[n-]2)c1,Cc1ccc([O-])c(C(=O)[N-]c2nnn[nH]2)c1	mol35585	Cc1ccc(O)c(C(=O)Nc2nnn[nH]2)c1
2.0	QSARToolbox	1	0	Cc1ccc(O)c2[n+]1C[C@@H](C(=O)O)S2	Cc1ccc([O-])c2[n+]1C[C@@H](C(=O)O)S2,Cc1ccc(O)c2[n+]1C[C@@H](C(=O)[O-])S2,Cc1ccc(O)c2[n+]1[CH-][C@@H](C(=O)O)S2	mol35586	Cc1ccc(O)c2[n+]1CC(C(=O)O)S2
4.07999992370606	QSARToolbox	0	-1	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-],Cc1ccc([O-])cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol35587	Cc1ccc(O)cc1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
3.00999999046326	QSARToolbox	0	-1	Cc1ccc(OC(=O)CC(=O)O)cc1	Cc1ccc(OC(=O)[CH-]C(=O)O)cc1,Cc1ccc(OC(=O)CC(=O)[O-])cc1	mol35588	Cc1ccc(OC(=O)CC(=O)O)cc1
3.01999998092651	QSARToolbox	0	-1	Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1	Cc1ccc(OC(=O)c2ccccc2C(=O)[O-])cc1	mol35589	Cc1ccc(OC(=O)c2ccccc2C(=O)O)cc1
2.38000011444092	QSARToolbox	0	-1	Cc1ccc(OCP(=O)(O)COc2ccc(C)cc2)cc1	Cc1ccc(O[CH-]P(=O)(O)COc2ccc(C)cc2)cc1,Cc1ccc(OCP(=O)([O-])COc2ccc(C)cc2)cc1	mol35590	Cc1ccc(OCP(=O)(O)COc2ccc(C)cc2)cc1
10.7700004577637	QSARToolbox	0	-1	Cc1ccc(O[P@@](=O)(NN)N(CCCl)CCCl)cc1	Cc1ccc(O[P@@](=O)([N-]N)N(CCCl)CCCl)cc1	mol35591	Cc1ccc(OP(=O)(NN)N(CCCl)CCCl)cc1
3.15000009536743	QSARToolbox	1	0	Cc1ccc(O[P@@](=O)(N[NH2+]S(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1,Cc1ccc(O[P@@](=[OH+])(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	Cc1ccc(O[P@@](=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1	mol35592	Cc1ccc(OP(=O)(NNS(=O)(=O)c2ccc(C)cc2)N(CCCl)CCCl)cc1
5.30000019073486	QSARToolbox	0	-1	Cc1ccc(SC(=S)Nc2ccccc2)cc1	Cc1ccc(SC(=S)[N-]c2ccccc2)cc1	mol35593	Cc1ccc(SC(=S)Nc2ccccc2)cc1
7.34999990463257	QSARToolbox	-1	-2	Cc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1,Cc1ccc(-c2noc([O-])c2N=[NH+]c2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2noc([O-])c2[NH+]=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2[nH+]oc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1,Cc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	Cc1ccc(-c2noc([O-])c2N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1	mol35594	Cc1ccc(-c2noc(O)c2N=Nc2ccc(S(=O)(=O)O)cc2)cc1
4.01999998092651	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C)cc1	Cc1ccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)cc1	mol35596	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(C)cc1
9.43000030517578	QSARToolbox	0	-1	Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1	Cc1ccc(C(=O)[CH-]S(=O)(=O)c2ccccc2)cc1	mol35597	Cc1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
9.77999973297119	QSARToolbox	0	-1	Cc1ccc(C(=O)N(O)c2cccc(Cl)c2)cc1	Cc1ccc(C(=O)N([O-])c2cccc(Cl)c2)cc1	mol35598	Cc1ccc(C(=O)N(O)c2cccc(Cl)c2)cc1
12.6499996185303	QSARToolbox	0	-1	Cc1ccc(C(=O)Nc2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(C(=O)[N-]c2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol35599	Cc1ccc(C(=O)Nc2ccccc2S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
6.84999990463257	QSARToolbox	0	-1	Cc1ccc([C@@H](/N=N\O)C(F)(F)F)cc1	Cc1ccc([C@@H](/N=N\[O-])C(F)(F)F)cc1	mol35601	Cc1ccc(C(/N=N\O)C(F)(F)F)cc1
5.07999992370606	QSARToolbox	0	-1	Cc1ccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)cc1,Cc1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)cc1,Cc1ccc(C([C-](O)c2ccccc2)=[N+](O)O)cc1	Cc1ccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)cc1,Cc1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])cc1,Cc1ccc(C([C-]([O-])c2ccccc2)=[N+](O)O)cc1,Cc1ccc(C([C-](O)c2ccccc2)=[N+]([O-])O)cc1	mol35602	Cc1ccc(C(C(O)c2ccccc2)=[N+]([O-])O)cc1
4.44999980926514	QSARToolbox	0	-1	C/C(C(=O)O)=C(/C)c1ccc(C)cc1	C/C(C(=O)[O-])=C(/C)c1ccc(C)cc1	mol35603	C/C(C(=O)O)=C(/C)c1ccc(C)cc1
4.67999982833862	QSARToolbox	0	-1	C/C(C(=O)O)=C(\C)c1ccc(C)cc1	C/C(C(=O)[O-])=C(\C)c1ccc(C)cc1	mol35604	C/C(C(=O)O)=C(\C)c1ccc(C)cc1
6.96999979019165	QSARToolbox	-1	-2	Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1,Cc1ccc(N(CCC(=O)[O-])CCC(=O)O)cc1	Cc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1	mol35605	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
2.99000000953674	QSARToolbox	1	0	Cc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1,Cc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1,Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1	mol35605	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1
10.7600002288818	QSARToolbox	0	-1	Cc1ccc([NH+]=Cc2ccccc2[O-])cc1,Cc1ccc(N=Cc2ccccc2O)cc1	Cc1ccc(N=Cc2ccccc2[O-])cc1	mol35606	Cc1ccc(N=Cc2ccccc2O)cc1
7.25	QSARToolbox	0	-1	Cc1ccc(N=Nc2c(N)[nH+]n3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c(N)nn3c([O-])cc(C)[nH+]c23)cc1,Cc1ccc([NH+]=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1,Cc1ccc(N=[NH+]c2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c([NH3+])nn3c([O-])cc(C)nc23)cc1	Cc1ccc(N=Nc2c(N)nn3c([O-])cc(C)nc23)cc1,Cc1ccc(N=Nc2c([NH-])nn3c(O)cc(C)nc23)cc1	mol35607	Cc1ccc(N=Nc2c(N)nn3c(O)cc(C)nc23)cc1
9.61999988555908	QSARToolbox	0	-1	Cc1ccc(N=Nc2sc3[nH+]c(C)cc(C)c3c2[O-])cc1,Cc1ccc([NH+]=Nc2sc3nc(C)cc(C)c3c2[O-])cc1,Cc1ccc(N=[NH+]c2sc3nc(C)cc(C)c3c2[O-])cc1,Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2O)cc1	Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2[O-])cc1	mol35608	Cc1ccc(N=Nc2sc3nc(C)cc(C)c3c2O)cc1
3.40000009536743	QSARToolbox	1	0	Cc1ccc(P(=[OH+])(NN)c2ccc(C)cc2)cc1,Cc1ccc(P(=O)(N[NH3+])c2ccc(C)cc2)cc1	Cc1ccc(P(=O)(NN)c2ccc(C)cc2)cc1	mol35609	Cc1ccc(P(=O)(NN)c2ccc(C)cc2)cc1
5.34999990463257	QSARToolbox	0	-1	Cc1ccc(P2(=O)NC(=O)NC(=O)N2)cc1	Cc1ccc(P2(=O)NC(=O)[N-]C(=O)N2)cc1,Cc1ccc(P2(=O)[N-]C(=O)NC(=O)N2)cc1	mol35610	Cc1ccc(P2(=O)NC(=O)NC(=O)N2)cc1
1.5	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+])cc1	Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1	mol35612	Cc1ccc(S(=O)(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
6.17999982833862	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)NBr)cc1	Cc1ccc(S(=O)(=O)[N-]Br)cc1	mol35613	Cc1ccc(S(=O)(=O)NBr)cc1
5.51999998092651	QSARToolbox	1	0	CCCSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,CCCSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+]	CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol35614	CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
6.05999994277954	QSARToolbox	1	0	CCCn1cccc2c(=[OH+])cccc1-2	CCCn1cccc2c(=O)cccc1-2	mol35615	CCCn1cccc2c(=O)cccc1-2
7.07999992370606	QSARToolbox	1	0	CCC[n+]1cccc2cc(O)ccc21	CCC[n+]1cccc2cc([O-])ccc21,CC[CH-][n+]1cccc2cc(O)ccc21	mol35616	CCC[n+]1cccc2cc([O-])ccc21
7.98999977111816	QSARToolbox	-1	-2	CCCc1cc(/[NH+]=N/c2ccc(C(=O)[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(C(=O)[O-])cc2)ccc1O,CCCc1cc(/N=N/c2ccc(C(=O)O)cc2)ccc1[O-],CCCc1cc(/N=[NH+]/c2ccc(C(=O)[O-])cc2)ccc1[O-]	CCCc1cc(/N=N/c2ccc(C(=O)[O-])cc2)ccc1[O-]	mol35617	CCCc1cc(/N=N/c2ccc(C(=O)O)cc2)ccc1O
8.1899995803833	QSARToolbox	-1	-2	CCCc1cc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],CCCc1cc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1O	CCCc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1[O-]	mol35618	CCCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O
7.96999979019165	QSARToolbox	-1	-2	CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)ccc1O,CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/[NH+]=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-],CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)ccc1[O-]	CCCc1cc(/[NH+]=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)([O-])O)cc2)ccc1[O-],CCCc1cc(/N=N/c2ccc([As](=O)([O-])[O-])cc2)ccc1O,CCCc1cc(/N=[NH+]/c2ccc([As](=O)([O-])[O-])cc2)ccc1[O-]	mol35619	CCCc1cc(/N=N/c2ccc([As](=O)(O)O)cc2)ccc1O
8.39999961853027	QSARToolbox	-1	-2	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CCCc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CCCc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol35620	CCCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
3.65000009536743	QSARToolbox	2	1	CCCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCCc1ccc([C@@H]2CCC[NH+]2C)cn1,CCCc1ccc([C@@H]2CCCN2C)c[nH+]1	mol35621	CCCc1ccc([C@@H]2CCCN2C)cn1
6.5	QSARToolbox	1	0	CC[NH+](C)Cc1ccc(N2CCOCC2)cc1,CCN(C)Cc1ccc([NH+]2CCOCC2)cc1	CCN(C)Cc1ccc(N2CCOCC2)cc1	mol35622	CCN(C)Cc1ccc(N2CCOCC2)cc1
0.72000002861023	QSARToolbox	1	0	CC[NH+](CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	mol35623	CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
1.38999998569489	QSARToolbox	1	0	CC[NH+](CC(F)(F)C(F)F)c1ccccc1	CCN(CC(F)(F)C(F)F)c1ccccc1	mol35624	CCN(CC(F)(F)C(F)F)c1ccccc1
10.9499998092651	QSARToolbox	-1	-2	CCN(CC)C(=O)C(=NO)C(C)=N[O-],CCN(CC)C(=O)C(=N[O-])C(C)=NO	CCN(CC)C(=O)C(=N[O-])C(C)=N[O-]	mol35625	CCN(CC)C(=O)C(=NO)C(C)=NO
11.1999998092651	QSARToolbox	0	-1	CCN(CC)C(=O)N(C)O	CCN(CC)C(=O)N(C)[O-]	mol35626	CCN(CC)C(=O)N(C)O
7.42999982833862	QSARToolbox	1	0	""	""	mol35627	CCN(CC)C(=O)c1cccc(C(=O)N(C)CCCN(CCCN(C)C(=O)c2cccc(C(=O)N(CC)CC)n2)CCCN(C)C(=O)c2cccc(C(=O)N(CC)CC)n2)n1
7.78000020980835	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1c(C)cc(F)cc1C,CCN(CC)CC(=[OH+])Nc1c(C)cc(F)cc1C	CCN(CC)CC(=O)Nc1c(C)cc(F)cc1C	mol35629	CCN(CC)CC(=O)Nc1c(C)cc(F)cc1C
8.14999961853027	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(N)cc1,CC[NH+](CC)CC(=O)Nc1ccc(N)cc1,CCN(CC)CC(=O)Nc1ccc([NH3+])cc1	CCN(CC)CC(=O)Nc1ccc(N)cc1	mol35630	CCN(CC)CC(=O)Nc1ccc(N)cc1
8.05000019073486	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(N(C)C)cc1,CCN(CC)CC(=[OH+])Nc1ccc(N(C)C)cc1,CCN(CC)CC(=O)Nc1ccc([NH+](C)C)cc1	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1	mol35631	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1
8.22999954223633	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1ccc(N(C)C)cc1,CCN(CC)CC(=[OH+])Nc1ccc(N(C)C)cc1,CCN(CC)CC(=O)Nc1ccc([NH+](C)C)cc1	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1	mol35631	CCN(CC)CC(=O)Nc1ccc(N(C)C)cc1
2.5	QSARToolbox	0	-1	CC[NH+](CC)CCC(O)(P(=O)([O-])O)P(=O)(O)O,CC[NH+](CC)CCC([O-])(P(=O)(O)O)P(=O)(O)O,CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O	CC[NH+](CC)CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CCN(CC)CCC([O-])(P(=O)(O)O)P(=O)(O)O,CC[NH+](CC)CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC[NH+](CC)CCC(O)(P(=O)([O-])O)P(=O)([O-])O,CCN(CC)CCC(O)(P(=O)([O-])O)P(=O)(O)O	mol35632	CCN(CC)CCC(O)(P(=O)(O)O)P(=O)(O)O
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCCC[NH+](CCCl)CCCl	CC[NH+](CC)CCCCCN(CCCl)CCCl,CCN(CC)CCCCC[NH+](CCCl)CCCl	mol35633	CCN(CC)CCCCCN(CCCl)CCCl
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCCC[NH+](CCCl)CCCl	CC[NH+](CC)CCCCN(CCCl)CCCl,CCN(CC)CCCC[NH+](CCCl)CCCl	mol35634	CCN(CC)CCCCN(CCCl)CCCl
4.30000019073486	QSARToolbox	2	1	CC[NH+](CC)CCC[NH+](CCCl)CCCl	CCN(CC)CCC[NH+](CCCl)CCCl,CC[NH+](CC)CCCN(CCCl)CCCl	mol35635	CCN(CC)CCCN(CCCl)CCCl
5.40000009536743	QSARToolbox	3	2	CC[NH+](CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C	CCN(CC)CCC[NH2+]c1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CC[NH+](CC)CCCNc1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CCN(CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C,CCN(CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C,CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1cnccc1n3C	mol35636	CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C
2.54999995231628	QSARToolbox	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O	CC[NH+](CC)CCN=C(c1ccccc1O)c1ccccc1O,CC[NH+](CC)CC[NH+]=C(c1ccccc1[O-])c1ccccc1O,CCN(CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O	mol35637	CCN(CC)CCN=C(c1ccccc1O)c1ccccc1O
1.89999997615814	QSARToolbox	3	2	CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
1.9	AttenGpKa training set	3	2	CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.33	AttenGpKa training set	2	1	CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CCN(CC)CC[NH2+]c1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
9.8	AttenGpKa training set	1	0	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)[nH+]1,CC[NH+](CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)nc(NC(=[NH2+])Nc2ccc(Cl)cc2)n1,CCN(CC)CC[NH2+]c1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1,CCN(CC)CCNc1cc(C)[nH+]c(NC(=N)Nc2ccc(Cl)cc2)n1	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1	mol25854	CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1
8.97000026702881	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)NC1CCCCC1,CCN(CC)CCOC(=[OH+])NC1CCCCC1	CCN(CC)CCOC(=O)NC1CCCCC1	mol35638	CCN(CC)CCOC(=O)NC1CCCCC1
8.85000038146973	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc(C)cc1,CC[NH+](CC)CCOC(=O)Nc1ccc(C)cc1	CCN(CC)CCOC(=O)Nc1ccc(C)cc1	mol35639	CCN(CC)CCOC(=O)Nc1ccc(C)cc1
8.81999969482422	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccc(C)cc1C,CCN(CC)CCOC(=[OH+])Nc1ccc(C)cc1C	CCN(CC)CCOC(=O)Nc1ccc(C)cc1C	mol35640	CCN(CC)CCOC(=O)Nc1ccc(C)cc1C
8.8100004196167	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccc(OC)cc1,CC[NH+](CC)CCOC(=O)Nc1ccc(OC)cc1	CCN(CC)CCOC(=O)Nc1ccc(OC)cc1	mol35641	CCN(CC)CCOC(=O)Nc1ccc(OC)cc1
8.84000015258789	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1cccc(C)c1,CCN(CC)CCOC(=[OH+])Nc1cccc(C)c1	CCN(CC)CCOC(=O)Nc1cccc(C)c1	mol35642	CCN(CC)CCOC(=O)Nc1cccc(C)c1
8.77000045776367	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1cccc(OC)c1,CC[NH+](CC)CCOC(=O)Nc1cccc(OC)c1	CCN(CC)CCOC(=O)Nc1cccc(OC)c1	mol35643	CCN(CC)CCOC(=O)Nc1cccc(OC)c1
8.8100004196167	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)Nc1ccccc1C,CCN(CC)CCOC(=[OH+])Nc1ccccc1C	CCN(CC)CCOC(=O)Nc1ccccc1C	mol35644	CCN(CC)CCOC(=O)Nc1ccccc1C
8.84000015258789	QSARToolbox	1	0	CCN(CC)CCOC(=[OH+])Nc1ccccc1OC,CC[NH+](CC)CCOC(=O)Nc1ccccc1OC	CCN(CC)CCOC(=O)Nc1ccccc1OC	mol35645	CCN(CC)CCOC(=O)Nc1ccccc1OC
8.52000045776367	QSARToolbox	1	0	CC[NH+](CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1,CCN(CC)CCOC(=[OH+])c1cc(OC)c(OC)c(OC)c1	CCN(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1	mol35646	CCN(CC)CCOC(=O)c1cc(OC)c(OC)c(OC)c1
6.30000019073486	QSARToolbox	1	0	CCN(CC)CP(=[OH+])(OC)OC,CC[NH+](CC)CP(=O)(OC)OC	CCN(CC)CP(=O)(OC)OC	mol35647	CCN(CC)CP(=O)(OC)OC
13.039999961853	QSARToolbox	-1	-2	CCN(CC)Cc1c([O-])c(O)c(CN(CC)CC)c2ccccc12,CCN(CC)Cc1c([O-])c([O-])c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c([O-])c([O-])c(CN(CC)CC)c2ccccc12	mol35648	CCN(CC)Cc1c(O)c(O)c(CN(CC)CC)c2ccccc12
7.59999990463257	QSARToolbox	1	0	CCN(CC)Cc1c2ccccc2c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12	mol35649	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12
7.90000009536743	QSARToolbox	1	0	CCN(CC)Cc1c2ccccc2c(C[NH+](CC)CC)c2ccccc12	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12	mol35649	CCN(CC)Cc1c2ccccc2c(CN(CC)CC)c2ccccc12
7.90000009536743	QSARToolbox	1	0	CC[NH+](CC)Cc1c2ccccc2c(Cl)c2ccccc12	CCN(CC)Cc1c2ccccc2c(Cl)c2ccccc12	mol35650	CCN(CC)Cc1c2ccccc2c(Cl)c2ccccc12
6.46000003814697	QSARToolbox	2	1	CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O	CCN(CC)Cc1ccc(C[NH+](CC)CC)c(O)c1O,CC[NH+](CC)Cc1ccc(C[NH+](CC)CC)c(O)c1[O-]	mol35651	CCN(CC)Cc1ccc(CN(CC)CC)c(O)c1O
11.1000003814697	QSARToolbox	0	-1	CCN(CC)c1cc([NH+](CC)CC)ccc1[P@](=O)([O-])OC,CCN(CC)c1ccc([P@](=O)(O)OC)c(N(CC)CC)c1,CCN(CC)c1ccc([P@](=O)([O-])OC)c([NH+](CC)CC)c1	CCN(CC)c1ccc([P@](=O)([O-])OC)c(N(CC)CC)c1	mol35654	CCN(CC)c1ccc(P(=O)(O)OC)c(N(CC)CC)c1
4.40000009536743	QSARToolbox	2	1	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=[OH+])c5ccc6ccccc6c5)ccc43)[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1,CCN(CC)c1ccc2nc3c(cc([NH3+])c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1	mol35655	CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1
2.09999990463257	QSARToolbox	2	1	CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CCN(CC)c1ccc2nc3c(C(N)=[OH+])cc(O)c(O)c3[o+]c2c1	CCN(CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2nc3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc(O)c([O-])c3[o+]c2c1,CCN(CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c(O)c3[o+]c2c1,CC[NH+](CC)c1ccc2[nH+]c3c(C(N)=O)cc([O-])c([O-])c3[o+]c2c1	mol35656	CCN(CC)c1ccc2nc3c(C(N)=O)cc(O)c(O)c3[o+]c2c1
5.80999994277954	QSARToolbox	1	0	CC[NH+](CC)c1nc(-c2ccccc2)nc2c(OC)cccc12,CCN(CC)c1nc(-c2ccccc2)[nH+]c2c(OC)cccc12,CCN(CC)c1[nH+]c(-c2ccccc2)nc2c(OC)cccc12	CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12	mol26343	CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12
4.59999990463257	QSARToolbox	0	-1	CCN(CCC(=O)O)CCC(=O)O,CC[NH+](CCC(=O)[O-])CCC(=O)O	CC[NH+](CCC(=O)[O-])CCC(=O)[O-],CCN(CCC(=O)[O-])CCC(=O)O	mol35657	CCN(CCC(=O)O)CCC(=O)O
8.46000003814697	QSARToolbox	1	0	CCN(CCCNC(=O)C=[NH+]O)Cc1ccccc1,CCN(CCCNC(=[OH+])C=NO)Cc1ccccc1,CC[NH+](CCCNC(=O)C=NO)Cc1ccccc1	CCN(CCCNC(=O)C=NO)Cc1ccccc1,CC[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1	mol35658	CCN(CCCNC(=O)C=NO)Cc1ccccc1
8.44999980926514	QSARToolbox	1	0	CCN(CCN)c1ccc(Cc2ccc(N(CC)CC[NH3+])cc2)cc1,CCN(CCN)c1ccc(Cc2ccc([NH+](CC)CCN)cc2)cc1	CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1	mol35659	CCN(CCN)c1ccc(Cc2ccc(N(CC)CCN)cc2)cc1
8.5	QSARToolbox	1	0	CC[NH+](CCN)c1ccccc1,CCN(CC[NH3+])c1ccccc1	CCN(CCN)c1ccccc1	mol35660	CCN(CCN)c1ccccc1
4.90000009536743	QSARToolbox	-2	-3	CC[NH+](Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc([NH2+]c3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)O)cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)O)ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc([NH3+])cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)[NH+](c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1[NH2+]2	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)[O-])cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)[O-])ccc1N2	mol35661	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2c(c1)N(c1ccc(S(=O)(=O)O)cc1)c1cc(Nc3ccc(N)cc3S(=O)(=O)O)ccc1N2
3.5	QSARToolbox	-1	-2	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([NH2+]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc([NH3+])cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CC[NH+](Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2[nH+]c3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1	CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc2nc3ccc([N-]c4ccc(N)cc4S(=O)(=O)[O-])cc3[n+](-c3ccc(S(=O)(=O)O)cc3)c2c1	mol35662	CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc2nc3ccc(Nc4ccc(N)cc4S(=O)(=O)O)cc3[n+](-c3ccc(S(=O)(=O)[O-])cc3)c2c1
2.96000003814697	QSARToolbox	1	0	CCN(N)P(=[OH+])(c1ccccc1)c1ccccc1,CCN([NH3+])P(=O)(c1ccccc1)c1ccccc1	CCN(N)P(=O)(c1ccccc1)c1ccccc1	mol35663	CCN(N)P(=O)(c1ccccc1)c1ccccc1
12.2200002670288	QSARToolbox	-1	-2	CCN1C(=O)[N-]C(=O)C[C@@H]1C(=O)O,CCN1C(=O)NC(=O)C[C@@H]1C(=O)[O-]	CCN1C(=O)[N-]C(=O)C[C@@H]1C(=O)[O-]	mol35664	CCN1C(=O)NC(=O)CC1C(=O)O
9.72000026702881	QSARToolbox	-1	-2	CCN1C(=O)NC(=O)[C@@H]1CC(=O)[O-],CCN1C(=O)[N-]C(=O)[C@@H]1CC(=O)O	CCN1C(=O)[N-]C(=O)[C@@H]1CC(=O)[O-]	mol35665	CCN1C(=O)NC(=O)C1CC(=O)O
7.80000019073486	QSARToolbox	1	0	CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1,CCN1CC[NH+](c2cccc(C(F)(F)F)c2)CC1	CCN1CCN(c2cccc(C(F)(F)F)c2)CC1	mol35666	CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
7.78999996185303	QSARToolbox	1	0	CC[NH+]1CCN(c2cccc3ccoc23)CC1,CCN1CC[NH+](c2cccc3ccoc23)CC1	CCN1CCN(c2cccc3ccoc23)CC1	mol35667	CCN1CCN(c2cccc3ccoc23)CC1
7.69999980926514	QSARToolbox	1	0	CCN1CC[NH+](c2ccccc2)CC1,CC[NH+]1CCN(c2ccccc2)CC1	CCN1CCN(c2ccccc2)CC1	mol24613	CCN1CCN(c2ccccc2)CC1
7.8	AttenGpKa training set	1	0	CCN1CC[NH+](c2ccccc2)CC1,CC[NH+]1CCN(c2ccccc2)CC1	CCN1CCN(c2ccccc2)CC1	mol24613	CCN1CCN(c2ccccc2)CC1
8.09000015258789	QSARToolbox	1	0	CCN1CC[NH+](c2ccccc2OC)CC1,CC[NH+]1CCN(c2ccccc2OC)CC1	CCN1CCN(c2ccccc2OC)CC1	mol24643	CCN1CCN(c2ccccc2OC)CC1
8.19	AttenGpKa training set	1	0	CCN1CC[NH+](c2ccccc2OC)CC1,CC[NH+]1CCN(c2ccccc2OC)CC1	CCN1CCN(c2ccccc2OC)CC1	mol24643	CCN1CCN(c2ccccc2OC)CC1
7.69999980926514	QSARToolbox	1	0	CC[NH+]1CCN(c2ncccn2)CC1,CCN1CCN(c2nccc[nH+]2)CC1,CCN1CC[NH+](c2ncccn2)CC1	CCN1CCN(c2ncccn2)CC1	mol24615	CCN1CCN(c2ncccn2)CC1
7.8	AttenGpKa training set	1	0	CC[NH+]1CCN(c2ncccn2)CC1,CCN1CCN(c2nccc[nH+]2)CC1,CCN1CC[NH+](c2ncccn2)CC1	CCN1CCN(c2ncccn2)CC1	mol24615	CCN1CCN(c2ncccn2)CC1
10.7799997329712	QSARToolbox	1	0	CC[NH+]1CCOCCN(C)CCOCCN(C)CCOCC1,CCN1CCOCCN(C)CCOCC[NH+](C)CCOCC1	CCN1CCOCCN(C)CCOCCN(C)CCOCC1	mol35668	CCN1CCOCCN(C)CCOCCN(C)CCOCC1
9.42000007629395	QSARToolbox	0	-1	CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C,CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	CCN1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C	mol35669	CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
8.51000022888184	QSARToolbox	1	0	CC[NH+]1CCc2ccccc2C1	CCN1CCc2ccccc2C1	mol24571	CCN1CCc2ccccc2C1
8.61	AttenGpKa training set	1	0	CC[NH+]1CCc2ccccc2C1	CCN1CCc2ccccc2C1	mol24571	CCN1CCc2ccccc2C1
10.6800003051758	QSARToolbox	1	0	CC[NH+]1[C@H](C)CCC[C@@H]1C	CCN1[C@H](C)CCC[C@@H]1C	mol24525	CCN1[C@H](C)CCC[C@@H]1C
10.88	AttenGpKa training set	1	0	CC[NH+]1[C@H](C)CCC[C@@H]1C	CCN1[C@H](C)CCC[C@@H]1C	mol24525	CCN1[C@H](C)CCC[C@@H]1C
9.89999961853027	QSARToolbox	0	-1	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)[C@@]21O	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)[C@@]21[O-]	mol35672	CCN1c2cc(C)c(C)cc2N(C)C2=NC(=O)N(C)C(=O)C21O
11.8000001907349	QSARToolbox	0	-1	CCN=C(N)C(=O)O,CC[NH+]=C(N)C(=O)[O-]	CCN=C(N)C(=O)[O-],CCN=C([NH-])C(=O)O	mol35673	CCN=C(N)C(=O)O
11.5100002288818	QSARToolbox	-2	-3	CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O,CCNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,CCNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-]	CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CC[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O	mol35675	CCNC(=S)N/N=C/c1c(CO)cnc(C)c1O
12.1300001144409	QSARToolbox	1	0	CC/N=C1\C=C([NH2+]CC)CC(C)(C)C1,CCNC1=C/C(=[NH+]\CC)CC(C)(C)C1	CC/N=C1\C=C(NCC)CC(C)(C)C1	mol35676	CC/N=C1\C=C(NCC)CC(C)(C)C1
2.49000000953674	QSARToolbox	0	-1	CC[NH2+]CCC(O)(P(=O)([O-])O)P(=O)(O)O,CCNCCC(O)(P(=O)(O)O)P(=O)(O)O,CC[NH2+]CCC([O-])(P(=O)(O)O)P(=O)(O)O	CC[NH2+]CCC([O-])(P(=O)([O-])O)P(=O)(O)O,CC[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O,CC[NH2+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O,CCNCCC([O-])(P(=O)(O)O)P(=O)(O)O,CCNCCC(O)(P(=O)([O-])O)P(=O)(O)O	mol35677	CCNCCC(O)(P(=O)(O)O)P(=O)(O)O
3.65000009536743	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)O)cc1	mol35678	Cc1ccc(S(=O)(=O)NC(CC(=O)O)C(=O)O)cc1
3.90000009536743	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)O)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[NH2+][C@H](CCC(=O)[O-])C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	mol35679	Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1
2.97000002861023	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1	mol35680	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(Br)cc2)N(CCCl)CCCl)cc1
3.00999999046326	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1	mol35681	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(Cl)cc2)N(CCCl)CCCl)cc1
3.03999996185303	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1	mol35682	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(F)cc2)N(CCCl)CCCl)cc1
3.0	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)NN[P@@](=[OH+])(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)[NH2+]N[P@@](=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@@](=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1	mol35683	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccc(I)cc2)N(CCCl)CCCl)cc1
3.07999992370605	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)[NH2+]N[P@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1,Cc1ccc(S(=O)(=O)NN[P@](=[OH+])(Oc2ccccc2)N(CCCl)CCCl)cc1	Cc1ccc(S(=O)(=O)NN[P@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1	mol35684	Cc1ccc(S(=O)(=O)NNP(=O)(Oc2ccccc2)N(CCCl)CCCl)cc1
9.09000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CC[NH+]2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CCN2CC3)cc1	mol24678	Cc1ccc(S(=O)(=O)OCC2CC3CCN2CC3)cc1
9.09	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CC[NH+]2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CC3CCN2CC3)cc1	mol24678	Cc1ccc(S(=O)(=O)OCC2CC3CCN2CC3)cc1
9.77999973297119	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2C[NH+]3CCC2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CN3CCC2CC3)cc1	mol24680	Cc1ccc(S(=O)(=O)OCC2CN3CCC2CC3)cc1
9.78	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OC[C@H]2C[NH+]3CCC2CC3)cc1	Cc1ccc(S(=O)(=O)OC[C@H]2CN3CCC2CC3)cc1	mol24680	Cc1ccc(S(=O)(=O)OCC2CN3CCC2CC3)cc1
9.60000038146973	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3ccc([O-])cc23)cc1,Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)[O-])cc3ccc(O)cc23)cc1	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)[O-])cc3ccc([O-])cc23)cc1	mol35685	Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3ccc(O)cc23)cc1
8.69999980926514	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)cc([O-])c3c2)cc1,Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])cc(O)c3c2)cc1	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)[O-])cc([O-])c3c2)cc1	mol35686	Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)cc1
3.42000007629395	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1,Cc1ccc(S(=O)(=O)c2ccc([NH3+])cc2C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)[O-])cc1	mol35687	Cc1ccc(S(=O)(=O)c2ccc(N)cc2C(=O)O)cc1
2.05999994277954	QSARToolbox	0	-1	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	mol35688	Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
5.8899998664856	QSARToolbox	2	1	C[N+]12CN3C[NH+](CP(C3)C1)C2	C[N+]12CN3CN(CP(C3)C1)C2	mol35689	C[N+]12CN3CN(CP(C3)C1)C2
11.4799995422363	QSARToolbox	0	-1	Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	Cc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35691	Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
8.80000019073486	QSARToolbox	0	-1	Cc1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1	Cc1ccc(/C=N/[N-]C(=N)N[N+](=O)[O-])cc1,Cc1ccc(/C=N/NC(=N)[N-][N+](=O)[O-])cc1,Cc1ccc(/C=N/NC(=[N-])N[N+](=O)[O-])cc1	mol35692	Cc1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1
8.60999965667725	QSARToolbox	0	-1	Cc1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,Cc1ccc(/N=N/c2ccc(O)cc2)cc1,Cc1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	Cc1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30667	Cc1ccc(/N=N/c2ccc(O)cc2)cc1
2.82999992370605	QSARToolbox	1	0	Cc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1C,Cc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1C	Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)O)cc1C,Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1C	mol35693	Cc1ccc(N(CCC(=O)O)CCC(=O)O)cc1C
8.5	QSARToolbox	-1	-2	Cc1ccc([N+](=O)[O-])cc1/N=N/C([O-])=N\Nc1cc([N+](=O)[O-])ccc1C,Cc1ccc([N+](=O)[O-])cc1/N=N/C(O)=N\[N-]c1cc([N+](=O)[O-])ccc1C	Cc1ccc([N+](=O)[O-])cc1/N=N/C([O-])=N\[N-]c1cc([N+](=O)[O-])ccc1C	mol35694	Cc1ccc([N+](=O)[O-])cc1/N=N/C(O)=NNc1cc([N+](=O)[O-])ccc1C
6.09999990463257	QSARToolbox	1	0	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=[OH+],Cc1ccc2c(c1)C(=[OH+])N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O,Cc1ccc2c(c1)C(=O)N(CCN1CC[NH+](c3cccc4c3OCCO4)CC1)C2=O,Cc1ccc2c(c1)C(=O)N(CC[NH+]1CCN(c3cccc4c3OCCO4)CC1)C2=O	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O	mol35695	Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O
10.5600004196167	QSARToolbox	-1	-2	Cc1ccc2c(c1)O[C@@H]([O-])C(=O)N2O,Cc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],Cc1ccc2c(c1)O[C-](O)C(=O)N2O	Cc1ccc2c(c1)O[C-](O)C(=O)N2[O-],Cc1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],Cc1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol35697	Cc1ccc2c(c1)OC(O)C(=O)N2O
12.4399995803833	QSARToolbox	0	-1	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol35698	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.3899998664856	QSARToolbox	1	0	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2,Cc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	mol35698	Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
2.70000004768372	QSARToolbox	2	1	Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\NCC(=[OH+])N2,Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\[NH2+]CC(=O)N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\[NH2+]CC(=[OH+])N2	Cc1ccc2c(c1)/C(c1ccccc1)=[NH+]\NCC(=O)N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\NCC(=[OH+])N2,Cc1ccc2c(c1)/C(c1ccccc1)=N\[NH2+]CC(=O)N2	mol35699	Cc1ccc2c(c1)/C(c1ccccc1)=N\NCC(=O)N2
9.19999980926514	QSARToolbox	-1	-2	Cc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1	Cc1ccc2[n-]c(C)c(C3(c4c(C)[n-]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1	mol35700	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4c([N+](=O)[O-])cccc43)c2c1
9.69999980926514	QSARToolbox	0	-1	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1	Cc1ccc2[n-]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1	mol35701	Cc1ccc2[nH]c(C)c(C3(c4c(C)[nH]c5ccc(C)cc45)OC(=O)c4ccccc43)c2c1
6.76000022888184	QSARToolbox	2	1	Cc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1,Cc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1	Cc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Cc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol35702	Cc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
6.26999998092651	QSARToolbox	2	1	Cc1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,Cc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1	Cc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,Cc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,Cc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	mol35703	Cc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
4.59999990463257	QSARToolbox	1	0	Cc1ccc2[nH]cc(C[C@@H](N)C(O)=[OH+])c2c1,Cc1ccc2[nH]cc(C[C@@H]([NH3+])C(=O)O)c2c1	Cc1ccc2[nH]cc(C[C@@H]([NH3+])C(=O)[O-])c2c1,Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1	mol35704	Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
6.71999979019165	QSARToolbox	1	0	Cc1ccc2c(C)[nH+]c(C)cc2c1	Cc1ccc2c(C)nc(C)cc2c1	mol35705	Cc1ccc2c(C)nc(C)cc2c1
5.46999979019165	QSARToolbox	1	0	Cc1ccc2c(-c3ccccc3)[nH+]c(C)cc2c1	Cc1ccc2c(-c3ccccc3)nc(C)cc2c1	mol35706	Cc1ccc2c(-c3ccccc3)nc(C)cc2c1
5.28000020980835	QSARToolbox	1	0	Cc1ccc2cc(C)[nH+]c(-c3ccccc3)c2c1	Cc1ccc2cc(C)nc(-c3ccccc3)c2c1	mol35707	Cc1ccc2cc(C)nc(-c3ccccc3)c2c1
6.67000007629395	QSARToolbox	1	0	Cc1ccc2cc(C)[nH+]c(C)c2c1	Cc1ccc2cc(C)nc(C)c2c1	mol35708	Cc1ccc2cc(C)nc(C)c2c1
1.6599999666214	QSARToolbox	1	0	Cc1ccc2cc(O)ccc2[n+]1O	Cc1ccc2cc(O)ccc2[n+]1[O-],Cc1ccc2cc([O-])ccc2[n+]1O	mol26065	Cc1ccc2cc(O)ccc2[n+]1[O-]
8.21	AttenGpKa training set	0	-1	Cc1ccc2cc(O)ccc2[n+]1[O-],Cc1ccc2cc([O-])ccc2[n+]1O	Cc1ccc2cc([O-])ccc2[n+]1[O-]	mol26065	Cc1ccc2cc(O)ccc2[n+]1[O-]
5.01000022888184	QSARToolbox	1	0	Cc1ccc2cc(O)ccc2[nH+]1	Cc1ccc2cc([O-])ccc2[nH+]1,Cc1ccc2cc(O)ccc2n1	mol35709	Cc1ccc2cc(O)ccc2n1
8.80000019073486	QSARToolbox	1	0	Nc1nc([NH3+])nc(NCc2ccccc2)n1,Nc1nc(N)[nH+]c(NCc2ccccc2)n1,Nc1nc(NCc2ccccc2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]Cc2ccccc2)n1	Nc1nc(N)nc(NCc2ccccc2)n1	mol35710	Nc1nc(N)nc(NCc2ccccc2)n1
3.96000003814697	QSARToolbox	1	0	Nc1nc(-c2cccc[nH+]2)cs1,[NH3+]c1nc(-c2ccccn2)cs1,Nc1[nH+]c(-c2ccccn2)cs1	Nc1nc(-c2ccccn2)cs1	mol35712	Nc1nc(-c2ccccn2)cs1
1.53999996185303	QSARToolbox	2	1	[NH3+]c1nc(-c2cc[nH+]cc2)cs1,[NH3+]c1[nH+]c(-c2ccncc2)cs1,Nc1[nH+]c(-c2cc[nH+]cc2)cs1	Nc1[nH+]c(-c2ccncc2)cs1,[NH3+]c1nc(-c2ccncc2)cs1,Nc1nc(-c2cc[nH+]cc2)cs1	mol35713	Nc1nc(-c2ccncc2)cs1
7.1100001335144	QSARToolbox	1	0	Nc1nc([NH3+])ncc1Cc1cc2c(cc1Br)OCO2,Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)[nH+]1,Nc1nc(N)c(Cc2cc3c(cc2Br)OCO3)c[nH+]1,Nc1ncc(Cc2cc3c(cc2Br)OCO3)c([NH3+])n1	Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1	mol35714	Nc1ncc(Cc2cc3c(cc2Br)OCO3)c(N)n1
5.80000019073486	QSARToolbox	1	0	[NH3+]c1nc[nH+]c2[nH]c([O-])nc12,Nc1ncnc2[nH]c(O)[nH+]c12,Nc1[nH+]c[nH+]c2[nH]c([O-])nc12,Nc1[nH+]cnc2[nH]c(O)nc12,[NH3+]c1[nH+]cnc2[nH]c([O-])nc12,[NH3+]c1ncnc2[nH]c(O)nc12,Nc1nc[nH+]c2[nH]c(O)nc12,Nc1ncnc2[nH]c([OH2+])nc12	[NH3+]c1ncnc2[nH]c([O-])nc12,Nc1nc[nH+]c2[nH]c([O-])nc12,Nc1ncnc2[nH]c(O)nc12,Nc1[nH+]cnc2[nH]c([O-])nc12	mol35715	Nc1ncnc2[nH]c(O)nc12
6.84000015258789	QSARToolbox	-1	-2	[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)([O-])O,[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,[NH-]c1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](C[O-])O[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)([O-])O	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
5.30000019073486	QSARToolbox	0	-1	Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O,Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])O,Nc1ncnc2c1ncn2C[C@@H](C[O-])OCP(=O)(O)O,Nc1ncnc2c1[nH+]cn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1ncnc2c1ncn2C[C@@H](CO)O[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2C[C@@H](CO)OCP(=O)([O-])[O-]	mol35716	Nc1ncnc2c1ncn2C[C@@H](CO)OCP(=O)(O)O
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5.28000020980835	QSARToolbox	0	-1	Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],Nc1nc[nH+]c2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O	mol35718	Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.78999996185303	QSARToolbox	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
6.21000003814697	QSARToolbox	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)([O-])O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
3.81	AttenGpKa training set	0	-1	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
6.17	AttenGpKa training set	-1	-2	Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1OP(=O)([O-])O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1OP(=O)(O)O,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	mol29916	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O
12.7399997711182	QSARToolbox	-4	-5	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1F,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1F,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1F	[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1F,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]1F	mol35719	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
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3.90000009536743	QSARToolbox	-1	-2	[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1	[NH3+]c1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)O1,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,[NH-]c1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])O1,[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)O1,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)O1,Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O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3.94000005722046	QSARToolbox	0	-1	[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H]([O-])[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]1O	mol35721	Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
3.19000005722046	QSARToolbox	0	-1	Nc1nonc1C(=O)O,Nc1no[nH+]c1C(=O)[O-],[NH3+]c1nonc1C(=O)[O-],Nc1[nH+]onc1C(=O)[O-]	Nc1nonc1C(=O)[O-],[NH-]c1nonc1C(=O)O	mol35722	Nc1nonc1C(=O)O
1.94000005722046	QSARToolbox	1	0	Nc1no[nH+]c1N,Nc1nonc1[NH3+]	Nc1nonc1N	mol35723	Nc1nonc1N
4.19000005722046	QSARToolbox	1	0	[OH+]=C(C=C1C=CNC=C1)c1ccccc1,O=C(C=C1C=C[NH2+]C=C1)c1ccccc1	O=C(C=C1C=CNC=C1)c1ccccc1	mol35726	O=C(C=C1C=CNC=C1)c1ccccc1
7.57999992370606	QSARToolbox	0	-1	O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	O=C([CH-]S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	mol35727	O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
10.3000001907349	QSARToolbox	0	-1	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1	O=C([N-]C(=O)OCc1ccccc1)OCc1ccccc1	mol27326	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1
10.3	AttenGpKa training set	0	-1	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1	O=C([N-]C(=O)OCc1ccccc1)OCc1ccccc1	mol27326	O=C(NC(=O)OCc1ccccc1)OCc1ccccc1
9.39999961853027	QSARToolbox	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccccc1	O=C([N-]C(=O)c1ccccc1)OCc1ccccc1	mol27298	O=C(NC(=O)c1ccccc1)OCc1ccccc1
9.4	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccccc1	O=C([N-]C(=O)c1ccccc1)OCc1ccccc1	mol27298	O=C(NC(=O)c1ccccc1)OCc1ccccc1
4.84000015258789	QSARToolbox	2	1	[OH+]=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1)c1ccccc1,O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1,[OH+]=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)c1nc2ccccc2[nH]1)c1ccccc1,[OH+]=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1,O=C(N[C@@H](Cc1nc2ccccc2[nH]1)c1[nH]c2ccccc2[nH+]1)c1ccccc1	mol35729	O=C(NC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1)c1ccccc1
1.69000005722046	QSARToolbox	1	0	O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=[OH+])OCc2ccccc2)n[nH]1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)[nH+]1)OCc1ccccc1,O=C(NCCNC(=O)c1nc(C(=[OH+])NCCNC(=O)OCc2ccccc2)n[nH]1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=[OH+])NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1,O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=[OH+])OCc2ccccc2)n1)OCc1ccccc1,O=C(NCCNC(=O)c1nc(C(=O)NCCNC(=O)OCc2ccccc2)[nH+][nH]1)OCc1ccccc1	O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1	mol35730	O=C(NCCNC(=O)c1n[nH]c(C(=O)NCCNC(=O)OCc2ccccc2)n1)OCc1ccccc1
5.65000009536743	QSARToolbox	1	0	[OH+]=C(NCCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1	mol35731	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1
5.34999990463257	QSARToolbox	1	0	[OH+]=C(NCCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1	mol35731	O=C(NCCc1nc2ccccc2[nH]1)c1ccccc1
4.75	QSARToolbox	1	0	[OH+]=C(NCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	mol35732	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1
4.55000019073486	QSARToolbox	1	0	[OH+]=C(NCc1nc2ccccc2[nH]1)c1ccccc1,O=C(NCc1[nH]c2ccccc2[nH+]1)c1ccccc1	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	mol35732	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1
2.08999991416931	QSARToolbox	0	-1	O=C(NN(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C([N-]N(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,O=C(NN(C(=O)c1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol35733	O=C(NN(C(=O)c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
9.02000045776367	QSARToolbox	0	-1	O=C(NNc1ccccc1)c1nc2ccccc2s1	O=C([N-]Nc1ccccc1)c1nc2ccccc2s1	mol35734	O=C(NNc1ccccc1)c1nc2ccccc2s1
1.19000005722046	QSARToolbox	1	0	O=C(N/[NH+]=C/c1ccco1)c1ccccc1,[OH+]=C(N/N=C/c1ccco1)c1ccccc1	O=C(N/N=C/c1ccco1)c1ccccc1	mol35735	O=C(N/N=C/c1ccco1)c1ccccc1
1.73000001907349	QSARToolbox	1	0	O=C(N/N=C/c1ccco1)c1cc[nH+]cc1,[OH+]=C(N/N=C/c1ccco1)c1ccncc1,O=C(N/[NH+]=C/c1ccco1)c1ccncc1	O=C(N/N=C/c1ccco1)c1ccncc1	mol35736	O=C(N/N=C/c1ccco1)c1ccncc1
13.2799997329712	QSARToolbox	0	-1	O=C(Nc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	O=C([N-]c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1	mol35737	O=C(Nc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
12.8000001907349	QSARToolbox	-2	-3	O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21	O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21,O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21	mol35738	O=C(Nc1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21
12.3500003814697	QSARToolbox	0	-1	N#Cc1ccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)cc1	N#Cc1ccc(OS(=O)(=O)c2ccccc2[N-]C(=O)c2ccccc2)cc1	mol35739	N#Cc1ccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)cc1
12.2600002288818	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	mol35740	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
12.3500003814697	QSARToolbox	0	-1	N#Cc1cccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)c1	N#Cc1cccc(OS(=O)(=O)c2ccccc2[N-]C(=O)c2ccccc2)c1	mol35741	N#Cc1cccc(OS(=O)(=O)c2ccccc2NC(=O)c2ccccc2)c1
12.6499996185303	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1	mol35742	O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1
9.03999996185303	QSARToolbox	0	-1	O=C(OCCOCCO[C@H]1CCCCO1)c1cc(C(=O)OCCOCCO[C@H]2CCCCO2)[nH]n1	O=C(OCCOCCO[C@H]1CCCCO1)c1cc(C(=O)OCCOCCO[C@H]2CCCCO2)[n-]n1	mol35743	O=C(OCCOCCOC1CCCCO1)c1cc(C(=O)OCCOCCOC2CCCCO2)[nH]n1
6.88000011444092	QSARToolbox	0	-1	O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=[SH+])n1Nc1ccccc1,O=C1[C@@H](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=[SH+])N1Nc1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=[SH+])N1[N-]c1ccccc1,O=C1[C@@H](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1	O=C1[C@@H](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=S)N1Nc1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)SC(=[SH+])N1[N-]c1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=[SH+])n1[N-]c1ccccc1,O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1[N-]c1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)sc(=[SH+])n1Nc1ccccc1,O=c1[c-](N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc(=S)n1Nc1ccccc1	mol35744	O=C1C(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC(=S)N1Nc1ccccc1
5.90000009536743	QSARToolbox	1	0	O=C1C=CC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1C=CC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1C=CC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35745	O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
3.84999990463257	QSARToolbox	0	-1	O=C1CC(=O)N(c2ccccc2)C(=O)N1	O=C1CC(=O)N(c2ccccc2)C(=O)[N-]1,O=c1[cH-]c(=O)n(-c2ccccc2)c(=O)[nH]1	mol35746	O=C1CC(=O)N(c2ccccc2)C(=O)N1
4.0	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1	O=C1CC(=O)N(Cc2ccccc2)C(=O)[N-]1,O=c1[cH-]c(=O)n(Cc2ccccc2)c(=O)[nH]1	mol35747	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1
4.01000022888184	QSARToolbox	0	-1	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1	O=c1[cH-]c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1	mol35748	O=C1CC(=O)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
5.40000009536743	QSARToolbox	0	-1	O=C1CC(=O)NC=N1	O=C1CC(=O)[N-]C=N1,O=c1[cH-]c(=O)[nH]cn1	mol35749	O=C1CC(=O)NC=N1
6.15999984741211	QSARToolbox	1	0	O=C1CCC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1CCC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1CCC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1	O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35751	O=C1CCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
6.40000009536743	QSARToolbox	1	0	O=C1CCCC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1CCCC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1CCCC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1CCCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol35752	O=C1CCCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
7.84000015258789	QSARToolbox	0	-1	N#C[C@@H]1CCCC1=O	N#C[C-]1CCCC1=O,N#C[C@@H]1CC[CH-]C1=O	mol35753	N#CC1CCCC1=O
10.4499998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2[N-]1	mol35756	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1
0.920000016689301	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1	mol35756	O=C1CN=C(c2ccccc2[N+](=O)[O-])c2cc([N+](=O)[O-])ccc2N1
4.21999979019165	QSARToolbox	3	2	O=C1CNCC(=[OH+])NCC[NH2+]CC[NH2+]CCN1,O=C1C[NH2+]CC(=O)NCC[NH2+]CC[NH2+]CCN1,[OH+]=C1CNCC(=[OH+])NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=[OH+])NCCNCC[NH2+]CCN1,[OH+]=C1C[NH2+]CC(=[OH+])NCCNCCNCCN1,O=C1C[NH2+]CC(=[OH+])NCC[NH2+]CCNCCN1	O=C1CNCC(=O)NCC[NH2+]CC[NH2+]CCN1,[OH+]=C1CNCC(=[OH+])NCCNCCNCCN1,O=C1CNCC(=[OH+])NCCNCC[NH2+]CCN1,O=C1CNCC(=[OH+])NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=O)NCC[NH2+]CCNCCN1,O=C1C[NH2+]CC(=[OH+])NCCNCCNCCN1	mol35757	O=C1CNCC(=O)NCCNCCNCCN1
2.59999990463257	QSARToolbox	2	1	O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2ccccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2ccccc2N1,[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2ccccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2ccccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2ccccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2ccccc2N1	mol35758	O=C1CN/N=C(/c2ccccc2)c2ccccc2N1
2.67000007629395	QSARToolbox	1	0	O=C1CSc2ncnc([NH+]3CCCCC3)c2N1,O=C1CSc2[nH+]cnc(N3CCCCC3)c2N1,O=C1CSc2nc[nH+]c(N3CCCCC3)c2N1,[OH+]=C1CSc2ncnc(N3CCCCC3)c2N1	O=C1CSc2ncnc(N3CCCCC3)c2N1	mol35759	O=C1CSc2ncnc(N3CCCCC3)c2N1
8.27000045776367	QSARToolbox	0	-1	O=C1Cc2ccccc2C(=O)N1	O=C1Cc2ccccc2C(=O)[N-]1,O=c1[cH-]c2ccccc2c(=O)[nH]1	mol35760	O=C1Cc2ccccc2C(=O)N1
3.32999992370605	QSARToolbox	0	-1	O=C1NC(=O)C(Cc2ccccc2)C(=O)N1	O=C1[N-]C(=O)C(Cc2ccccc2)C(=O)N1,O=c1[nH]c(=O)[c-](Cc2ccccc2)c(=O)[nH]1	mol35761	O=C1NC(=O)C(Cc2ccccc2)C(=O)N1
4.8899998664856	QSARToolbox	0	-1	O=C1NC(=O)NP(=O)(c2ccccc2)N1	O=C1[N-]P(=O)(c2ccccc2)NC(=O)N1,O=C1[N-]C(=O)NP(=O)(c2ccccc2)N1	mol35762	O=C1NC(=O)NP(=O)(c2ccccc2)N1
0.0299999993294477	QSARToolbox	1	0	[OH+]=C1C=CC2=CC=CC=C(C2)N1	O=C1C=CC2=CC=CC=C(C2)N1	mol35763	O=C1C=CC2=CC=CC=C(C2)N1
9.96000003814697	QSARToolbox	0	-1	O=C1NCCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O	O=C1[N-]CCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O,O=C1NCCNCCCNCCNC(=O)[C-]1C1C(=O)NCCNCCCNCCNC1=O	mol35764	O=C1NCCNCCCNCCNC(=O)C1C1C(=O)NCCNCCCNCCNC1=O
8.64999961853027	QSARToolbox	0	-1	O=C1NC(=O)[C@H](Cc2ccccc2)N1	O=C1[N-]C(=O)[C@H](Cc2ccccc2)N1,O=C1[N-][C@@H](Cc2ccccc2)C(=O)N1	mol35765	O=C1NC(=O)[C@H](Cc2ccccc2)N1
8.64999961853027	QSARToolbox	0	-1	O=C1NC(=O)[C@@H](Cc2ccccc2)N1	O=C1[N-][C@H](Cc2ccccc2)C(=O)N1,O=C1[N-]C(=O)[C@@H](Cc2ccccc2)N1	mol35766	O=C1NC(=O)[C@@H](Cc2ccccc2)N1
12.5100002288818	QSARToolbox	0	-1	O=C1N/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1	mol35767	O=C1N/C(=C\CCC2CCCCC2)C(=O)N1c1ccccc1
11.9799995422363	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1	mol35768	O=C1N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1
10.0799999237061	QSARToolbox	0	-1	N#Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	N#Cc1ccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)cc1	mol35769	N#Cc1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
10.3800001144409	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1	mol35770	O=C1N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1
11.2700004577637	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2)C(=O)N1c1ccccc1	mol35771	O=C1N/C(=C\c2ccccc2)C(=O)N1c1ccccc1
10.6800003051758	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1	mol35772	O=C1N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccccc1
8.72000026702881	QSARToolbox	0	-1	O=C1OC(c2ccccc2)=N[C@@H]1Cc1ccccc1	""	mol35773	O=C1OC(c2ccccc2)=NC1Cc1ccccc1
8.19999980926514	QSARToolbox	0	-1	O=C1OC(c2c(-c3ccccc3)[nH]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	O=C1OC(c2c(-c3ccccc3)[n-]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	mol35774	O=C1OC(c2c(-c3ccccc3)[nH]c3ccccc23)(c2c(-c3ccccc3)[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21
10.3000001907349	QSARToolbox	-1	-2	O=C1OC(c2c[n-]c3ccccc23)(c2c[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21	O=C1OC(c2c[n-]c3ccccc23)(c2c[n-]c3ccccc23)c2cccc([N+](=O)[O-])c21	mol35775	O=C1OC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2cccc([N+](=O)[O-])c21
10.6999998092651	QSARToolbox	-1	-2	O=C1OC(c2c[n-]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21	O=C1OC(c2c[n-]c3ccccc23)(c2c[n-]c3ccccc23)c2ccccc21	mol35778	O=C1OC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21
9.10000038146973	QSARToolbox	0	-1	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	mol35779	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2
10.8999996185303	QSARToolbox	-1	-2	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	O=C1OCCOCCOC(=O)c2cc(n[n-]2)C(=O)OCCOCCOC(=O)c2cc1n[n-]2	mol35779	O=C1OCCOCCOC(=O)c2cc(n[nH]2)C(=O)OCCOCCOC(=O)c2cc1n[nH]2
0.899999976158142	QSARToolbox	0	-1	O=[N+]([O-])C(CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-](CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol35787	O=[N+]([O-])C(CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
2.0	QSARToolbox	0	-1	O=[N+]([O-])[C@H]1C=Cc2ccccc21	O=[N+]([O-])[c-]1ccc2ccccc21	mol27870	O=[N+]([O-])C1C=Cc2ccccc21
5.21000003814697	QSARToolbox	0	-1	N#CCCN[N+](=O)[O-]	N#CCC[N-][N+](=O)[O-]	mol27836	N#CCCN[N+](=O)[O-]
5.24	AttenGpKa training set	0	-1	N#CCCN[N+](=O)[O-]	N#CCC[N-][N+](=O)[O-]	mol27836	N#CCCN[N+](=O)[O-]
9.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1	O=[N+]([O-])N/C(=N\c1ccccc1)[N-]CCNc1ccccc1,O=[N+]([O-])[N-]/C(=N\c1ccccc1)NCCNc1ccccc1	mol28135	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1
9.3	AttenGpKa training set	0	-1	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1	O=[N+]([O-])N/C(=N\c1ccccc1)[N-]CCNc1ccccc1,O=[N+]([O-])[N-]/C(=N\c1ccccc1)NCCNc1ccccc1	mol28135	O=[N+]([O-])N/C(=N\c1ccccc1)NCCNc1ccccc1
5.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccccn1	O=[N+]([O-])[N-]c1ccccn1	mol35789	O=[N+]([O-])Nc1ccccn1
4.03000020980835	QSARToolbox	1	0	Cc1ccc2[nH+]c3ccccc3c(Cl)c2c1	Cc1ccc2nc3ccccc3c(Cl)c2c1	mol35797	Cc1ccc2nc3ccccc3c(Cl)c2c1
10.8999996185303	QSARToolbox	0	-1	Cc1cccc(C=[NH+]c2ccccc2)c1[O-],Cc1cccc(C=Nc2ccccc2)c1O	Cc1cccc(C=Nc2ccccc2)c1[O-]	mol35798	Cc1cccc(C=Nc2ccccc2)c1O
10.6899995803833	QSARToolbox	-1	-2	Cc1cccc(C=[NH+]c2ccccc2[O-])c1[O-],Cc1cccc(C=Nc2ccccc2O)c1[O-],Cc1cccc(C=Nc2ccccc2[O-])c1O	Cc1cccc(C=Nc2ccccc2[O-])c1[O-]	mol35799	Cc1cccc(C=Nc2ccccc2O)c1O
2.16000008583069	QSARToolbox	4	3	Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2[nH+]cccc2C)[nH+]1	Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2ncccc2C)[nH+]1,Cc1cccc(CNCCSSCC[NH2+]Cc2[nH+]cccc2C)[nH+]1,Cc1cccc(C[NH2+]CCSSCCNCc2[nH+]cccc2C)[nH+]1,Cc1cccc(C[NH2+]CCSSCC[NH2+]Cc2[nH+]cccc2C)n1	mol35800	Cc1cccc(CNCCSSCCNCc2ncccc2C)n1
10.6499996185303	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)Nc1cccc(C)c1,CC(=NO)C(=NO)C(=O)[N-]c1cccc(C)c1,CC(=NO)C(=N[O-])C(=O)Nc1cccc(C)c1	CC(=N[O-])C(=NO)C(=O)[N-]c1cccc(C)c1,CC(=NO)C(=N[O-])C(=O)[N-]c1cccc(C)c1,CC(=N[O-])C(=N[O-])C(=O)Nc1cccc(C)c1	mol35801	CC(=NO)C(=NO)C(=O)Nc1cccc(C)c1
3.90000009536743	QSARToolbox	0	-1	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)O	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-],Cc1cccc([N-]C(=O)C(C)(C)C)c1C(=O)O	mol35802	Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)O
10.8400001525879	QSARToolbox	-2	-3	Cc1cccc([N-]C(=S)N/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)N/N=C/c2c(C[O-])cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)[N-]/N=C/c2c(CO)cnc(C)c2O)c1,Cc1cccc([N-]C(=S)N/N=C/c2c(CO)cnc(C)c2[O-])c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(CO)cnc(C)c2[O-])c1	Cc1cccc([N-]C(=S)[N-]/N=C/c2c(CO)cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)N/N=C/c2c(C[O-])cnc(C)c2[O-])c1,Cc1cccc([N-]C(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2O)c1,Cc1cccc(NC(=S)[N-]/N=C/c2c(C[O-])cnc(C)c2[O-])c1	mol35803	Cc1cccc(NC(=S)N/N=C/c2c(CO)cnc(C)c2O)c1
6.44000005722046	QSARToolbox	1	0	Cc1cccc(/C=N/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)n1,Cc1cccc(N/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)n2)n1	Cc1cccc(/C=N/Nc2cccc(C)n2)n1	mol35805	Cc1cccc(/C=N/Nc2cccc(C)n2)n1
3.84999990463257	QSARToolbox	2	1	Cc1cccc([NH2+]/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=N/[NH2+]c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)[nH+]1,Cc1cccc(N/[NH+]=C/c2cccc(C)[nH+]2)n1	Cc1cccc(/C=N/[NH2+]c2cccc(C)n2)n1,Cc1cccc(/C=N/Nc2cccc(C)[nH+]2)n1,Cc1cccc(N/N=C/c2cccc(C)[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc(C)n2)n1	mol35805	Cc1cccc(/C=N/Nc2cccc(C)n2)n1
3.34999990463257	QSARToolbox	2	1	Cc1cccc(N/[NH+]=C/c2ccccn2)[nH+]1,Cc1cccc([NH2+]/N=C/c2cccc[nH+]2)n1,Cc1cccc([NH2+]/N=C/c2ccccn2)[nH+]1,Cc1cccc(N/[NH+]=C/c2cccc[nH+]2)n1,Cc1cccc([NH2+]/[NH+]=C/c2ccccn2)n1,Cc1cccc(N/N=C/c2cccc[nH+]2)[nH+]1	Cc1cccc(N/N=C/c2ccccn2)[nH+]1,Cc1cccc(N/N=C/c2cccc[nH+]2)n1,Cc1cccc(N/[NH+]=C/c2ccccn2)n1,Cc1cccc([NH2+]/N=C/c2ccccn2)n1	mol35806	Cc1cccc(N/N=C/c2ccccn2)n1
5.90100002288818	QSARToolbox	0	-1	Cc1cccc(Nc2nnn[nH]2)c1	Cc1cccc(Nc2nnn[n-]2)c1,Cc1cccc([N-]c2nnn[nH]2)c1	mol25911	Cc1cccc(Nc2nnn[nH]2)c1
11.2200002670288	QSARToolbox	0	-1	Cc1cccc(O)c1-c1c(C)cccc1O	Cc1cccc([O-])c1-c1c(C)cccc1O	mol30683	Cc1cccc(O)c1-c1c(C)cccc1O
6.03000020980835	QSARToolbox	1	0	Cc1cccc(/C=[NH+]/Nc2ccccn2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2ccccn2)n1	Cc1cccc(/C=N/Nc2ccccn2)n1	mol35807	Cc1cccc(/C=N/Nc2ccccn2)n1
3.83999991416931	QSARToolbox	2	1	Cc1cccc(/C=N/[NH2+]c2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2cccc[nH+]2)n1,Cc1cccc(/C=[NH+]/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)[nH+]1,Cc1cccc(/C=[NH+]/Nc2ccccn2)[nH+]1,Cc1cccc(/C=[NH+]/[NH2+]c2ccccn2)n1	Cc1cccc(/C=[NH+]/Nc2ccccn2)n1,Cc1cccc(/C=N/Nc2cccc[nH+]2)n1,Cc1cccc(/C=N/Nc2ccccn2)[nH+]1,Cc1cccc(/C=N/[NH2+]c2ccccn2)n1	mol35807	Cc1cccc(/C=N/Nc2ccccn2)n1
4.09000015258789	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cccc(C)c1	Cc1cccc(C(=O)[c-]2c(C)nn(-c3ccccc3)c2=O)c1	mol35808	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cccc(C)c1
6.71999979019165	QSARToolbox	-1	-2	Cc1cccc(N(CCC(=O)[O-])CCC(=O)O)c1,Cc1cccc([NH+](CCC(=O)[O-])CCC(=O)[O-])c1	Cc1cccc(N(CCC(=O)[O-])CCC(=O)[O-])c1	mol35809	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1
3.04999995231628	QSARToolbox	1	0	Cc1cccc([NH+](CCC(=O)O)CCC(=O)O)c1,Cc1cccc(N(CCC(=O)O)CCC(O)=[OH+])c1	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1,Cc1cccc([NH+](CCC(=O)[O-])CCC(=O)O)c1	mol35809	Cc1cccc(N(CCC(=O)O)CCC(=O)O)c1
10.3800001144409	QSARToolbox	0	-1	Cc1cccc([NH+]=Cc2ccccc2[O-])c1,Cc1cccc(N=Cc2ccccc2O)c1	Cc1cccc(N=Cc2ccccc2[O-])c1	mol35810	Cc1cccc(N=Cc2ccccc2O)c1
10.6700000762939	QSARToolbox	-1	-2	Cc1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	Cc1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol35811	Cc1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
2.98000001907349	QSARToolbox	1	0	Cc1cccc(P(=O)(N[NH3+])c2cccc(C)c2)c1,Cc1cccc(P(=[OH+])(NN)c2cccc(C)c2)c1	Cc1cccc(P(=O)(NN)c2cccc(C)c2)c1	mol35812	Cc1cccc(P(=O)(NN)c2cccc(C)c2)c1
11.2600002288818	QSARToolbox	0	-1	Cc1cccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c1	Cc1cccc(/C=C2\[N-]C(=O)N(c3ccccc3)C2=O)c1	mol35813	Cc1cccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)c1
5.15999984741211	QSARToolbox	0	-1	Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)[nH+]1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)O)n2)n1	Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1,Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1	mol35814	Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
3.49000000953674	QSARToolbox	1	0	Cc1cccc(C#CC2CCCC2)[nH+]1	Cc1cccc(C#CC2CCCC2)n1	mol35815	Cc1cccc(C#CC2CCCC2)n1
4.01000022888184	QSARToolbox	1	0	Cc1cccc2c(Cl)c3ccccc3[nH+]c12	Cc1cccc2c(Cl)c3ccccc3nc12	mol35817	Cc1cccc2c(Cl)c3ccccc3nc12
3.59999990463257	QSARToolbox	0	-1	""	""	mol35818	Cc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
3.09999990463257	QSARToolbox	0	-1	""	""	mol35818	Cc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
11.960000038147	QSARToolbox	0	-1	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21	mol35819	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
3.14000010490417	QSARToolbox	1	0	Cc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21,Cc1ccccc1C1=NCC(=[OH+])Nc2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21	mol35819	Cc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21
2.57999992370605	QSARToolbox	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
2.68	AttenGpKa training set	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
2.58	AttenGpKa training set	1	0	Cc1ccccc1[NH+](CC(=O)O)CC(=O)O	Cc1ccccc1N(CC(=O)O)CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
5.65	AttenGpKa training set	-1	-2	Cc1ccccc1N(CC(=O)[O-])CC(=O)O,Cc1ccccc1[NH+](CC(=O)[O-])CC(=O)[O-]	Cc1ccccc1N(CC(=O)[O-])CC(=O)[O-]	mol22626	Cc1ccccc1N(CC(=O)O)CC(=O)O
3.95000004768372	QSARToolbox	0	-1	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(=O)O	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-],Cc1ccccc1N(CCC(=O)[O-])CCC(=O)O	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
7.17999982833862	QSARToolbox	-1	-2	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)[O-],Cc1ccccc1N(CCC(=O)[O-])CCC(=O)O	Cc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
2.92000007629395	QSARToolbox	1	0	Cc1ccccc1[NH+](CCC(=O)O)CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(O)=[OH+]	Cc1ccccc1[NH+](CCC(=O)[O-])CCC(=O)O,Cc1ccccc1N(CCC(=O)O)CCC(=O)O	mol35820	Cc1ccccc1N(CCC(=O)O)CCC(=O)O
10.3199996948242	QSARToolbox	0	-1	Cc1ccccc1[NH+]=Cc1ccccc1[O-],Cc1ccccc1N=Cc1ccccc1O	Cc1ccccc1N=Cc1ccccc1[O-]	mol35821	Cc1ccccc1N=Cc1ccccc1O
10.25	QSARToolbox	-1	-2	CC(=NO)C(=N[O-])C(=O)Nc1ccccc1C,CC(=N[O-])C(=NO)C(=O)Nc1ccccc1C,CC(=NO)C(=NO)C(=O)[N-]c1ccccc1C	CC(=N[O-])C(=N[O-])C(=O)Nc1ccccc1C,CC(=N[O-])C(=NO)C(=O)[N-]c1ccccc1C,CC(=NO)C(=N[O-])C(=O)[N-]c1ccccc1C	mol35822	CC(=NO)C(=NO)C(=O)Nc1ccccc1C
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1c(Cl)cc(Cl)cc1Cl,CCNCCO[P@](=O)(O)Oc1c(Cl)cc(Cl)cc1Cl	CCNCCO[P@](=O)([O-])Oc1c(Cl)cc(Cl)cc1Cl	mol35823	CCNCCOP(=O)(O)Oc1c(Cl)cc(Cl)cc1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl,CCNCCO[P@@](=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl	CCNCCO[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	mol35824	CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@@](=O)([O-])Oc1ccccc1,CCNCCO[P@@](=O)(O)Oc1ccccc1	CCNCCO[P@@](=O)([O-])Oc1ccccc1	mol35825	CCNCCOP(=O)(O)Oc1ccccc1
9.84000015258789	QSARToolbox	1	0	CCNCc1ccc2ccc3ccc(CNCC)[nH+]c3c2n1,CCNCc1ccc2ccc3ccc(C[NH2+]CC)nc3c2n1	CCNCc1ccc2ccc3ccc(CNCC)nc3c2n1	mol35826	CCNCc1ccc2ccc3ccc(CNCC)nc3c2n1
4.5	QSARToolbox	0	-1	CC[NH2+]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1cc[nH+]c1,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)n1ccnc1,CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1	mol35827	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)n1ccnc1
6.80999994277954	QSARToolbox	1	0	CCN/C(=C\C(=[OH+])c1cccc(S(=O)(=O)O)c1)NC,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC,CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)[NH2+]C,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)[NH2+]C	CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC,CC[NH2+]/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)NC,CCN/C(=C\C(=O)c1cccc(S(=O)(=O)[O-])c1)[NH2+]C	mol35828	CCN/C(=C\C(=O)c1cccc(S(=O)(=O)O)c1)NC
12.6000003814697	QSARToolbox	-1	-2	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCCO,CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCC[O-],CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO	mol35829	CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCCO
11.9899997711182	QSARToolbox	1	0	CCN/C(=[NH+]/CC)c1ccc(CC)cc1	CC/N=C(/NCC)c1ccc(CC)cc1	mol35830	CC/N=C(/NCC)c1ccc(CC)cc1
1.73000001907349	QSARToolbox	1	0	CCNc1ccc(C2(c3ccc([NH2+]CC)cc3)OS(=O)(=O)c3ccccc32)cc1	CCNc1ccc(C2(c3ccc(NCC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol35832	CCNc1ccc(C2(c3ccc(NCC)cc3)OS(=O)(=O)c3ccccc32)cc1
3.80999994277954	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.5699999332428	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.35999989509583	QSARToolbox	0	-1	CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1,CCNc1ccc(S(=O)(=O)O)cc1	CCNc1ccc(S(=O)(=O)[O-])cc1	mol35833	CCNc1ccc(S(=O)(=O)O)cc1
3.90000009536743	QSARToolbox	0	-1	CC[NH2+]c1cccc(S(=O)(=O)[O-])c1,CCNc1cccc(S(=O)(=O)O)c1	CCNc1cccc(S(=O)(=O)[O-])c1	mol35834	CCNc1cccc(S(=O)(=O)O)c1
2.92000007629395	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
2.75999999046326	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
2.63000011444092	QSARToolbox	0	-1	CC[NH2+]c1ccccc1S(=O)(=O)[O-],CCNc1ccccc1S(=O)(=O)O	CCNc1ccccc1S(=O)(=O)[O-]	mol35835	CCNc1ccccc1S(=O)(=O)O
6.73000001907349	QSARToolbox	1	0	CCOC(=N)CCP(=[OH+])(OCC)OCC,CCOC(=[NH2+])CCP(=O)(OCC)OCC	CCOC(=N)CCP(=O)(OCC)OCC	mol35836	CCOC(=N)CCP(=O)(OCC)OCC
4.92000007629395	QSARToolbox	1	0	CCOC(=N)CP(=[OH+])(OCC)OCC,CCOC(=[NH2+])CP(=O)(OCC)OCC	CCOC(=N)CP(=O)(OCC)OCC	mol35837	CCOC(=N)CP(=O)(OCC)OCC
7.09000015258789	QSARToolbox	0	-1	CCOC(=O)/C(C#[NH+])=C/c1ccc([O-])c(O)c1,CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1,CCOC(=O)/C(C#[NH+])=C/c1ccc(O)c([O-])c1	CCOC(=O)/C(C#N)=C/c1ccc([O-])c(O)c1,CCOC(=O)/C(C#[NH+])=C/c1ccc([O-])c([O-])c1,CCOC(=O)/C(C#N)=C/c1ccc(O)c([O-])c1	mol35839	CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
9.30000019073486	QSARToolbox	0	-1	CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC	CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC	mol35840	CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC
8.80000019073486	QSARToolbox	0	-1	CCOC(=O)C(=O)NC(=O)OC(C)(C)C	CCOC(=O)C(=O)[N-]C(=O)OC(C)(C)C	mol35841	CCOC(=O)C(=O)NC(=O)OC(C)(C)C
9.64999961853027	QSARToolbox	0	-1	CCOC(=O)C(C(C)=O)=C(O)C=Cc1ccccc1	[CH2-]C(=O)C(C(=O)OCC)=C(O)C=Cc1ccccc1,CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccccc1	mol35843	CCOC(=O)C(C(C)=O)=C(O)C=Cc1ccccc1
3.35999989509583	QSARToolbox	0	-1	CCOC(=O)C(C(=O)O)=C(C)C	CCOC(=O)C(C(=O)[O-])=C(C)C	mol35845	CCOC(=O)C(C(=O)O)=C(C)C
16.7000007629395	QSARToolbox	0	-1	CCOC(=O)C(C)(C)N(C)C(=O)Nc1ccccc1	CCOC(=O)C(C)(C)N(C)C(=O)[N-]c1ccccc1	mol35846	CCOC(=O)C(C)(C)N(C)C(=O)Nc1ccccc1
4.51999998092651	QSARToolbox	0	-1	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22660	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.52	AttenGpKa training set	0	-1	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22660	CCOC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
8.89999961853027	QSARToolbox	0	-1	CCOC(=O)[C@H](Sc1ccccc1)S(=O)(=O)c1ccccc1	CCOC(=O)[C-](Sc1ccccc1)S(=O)(=O)c1ccccc1	mol35847	CCOC(=O)C(Sc1ccccc1)S(=O)(=O)c1ccccc1
9.64000034332275	QSARToolbox	0	-1	CCOC(=O)/C(C)=N/O	CCOC(=O)/C(C)=N/[O-]	mol31513	CCOC(=O)/C(C)=N/O
9.64	AttenGpKa training set	0	-1	CCOC(=O)/C(C)=N/O	CCOC(=O)/C(C)=N/[O-]	mol31513	CCOC(=O)/C(C)=N/O
8.94999980926514	QSARToolbox	0	-1	CCOC(=O)/C(=N/O)c1ccccc1	CCOC(=O)/C(=N/[O-])c1ccccc1	mol31609	CCOC(=O)/C(=N/O)c1ccccc1
8.95	AttenGpKa training set	0	-1	CCOC(=O)/C(=N/O)c1ccccc1	CCOC(=O)/C(=N/[O-])c1ccccc1	mol31609	CCOC(=O)/C(=N/O)c1ccccc1
6.28999996185303	QSARToolbox	0	-1	CCOC(=O)/C1=C\N(Cc2ccccc2)CCc2[nH]c(C(=O)C(F)(F)F)cc2C1	CCOC(=O)/C1=C\N(Cc2ccccc2)CCc2[n-]c(C(=O)C(F)(F)F)cc2C1	mol35853	CCOC(=O)/C1=C/N(Cc2ccccc2)CCc2[nH]c(C(=O)C(F)(F)F)cc2C1
8.25	QSARToolbox	1	0	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CC[NH+](CC)C1,CCOC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CCN(CC)C1	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CCN(CC)C1	mol35854	CCOC(=O)C1Cc2c([nH]c3ccccc23)CCN(CC)C1
2.03999996185303	QSARToolbox	1	0	CCOC(=O)[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=[OH+],CCOC(=O)[C@@H]1Sc2[nH+]cnc(N3CCCCC3)c2NC1=O,CCOC(=O)[C@@H]1Sc2nc[nH+]c(N3CCCCC3)c2NC1=O,CCOC(=[OH+])[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=O,CCOC(=O)[C@@H]1Sc2ncnc([NH+]3CCCCC3)c2NC1=O	CCOC(=O)[C@@H]1Sc2ncnc(N3CCCCC3)c2NC1=O	mol35855	CCOC(=O)C1Sc2ncnc(N3CCCCC3)c2NC1=O
6.92000007629395	QSARToolbox	0	-1	CCOC(=O)CC(=O)C=NO	CCOC(=O)CC(=O)C=N[O-],CCOC(=O)[CH-]C(=O)C=NO	mol35856	CCOC(=O)CC(=O)C=NO
4.05000019073486	QSARToolbox	0	-1	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22659	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
4.05	AttenGpKa training set	0	-1	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1	CCOC(=O)CC(C(=O)[O-])(c1ccccc1)c1ccccc1	mol22659	CCOC(=O)CC(C(=O)O)(c1ccccc1)c1ccccc1
2.83999991416931	QSARToolbox	1	0	CCOC(=O)C[C@@H](NCCO)C(O)=[OH+],CCOC(=[OH+])C[C@@H](NCCO)C(=O)O,CCOC(=O)C[C@@H](NCC[OH2+])C(=O)O,CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)O	CCOC(=O)C[C@@H]([NH2+]CCO)C(=O)[O-],CCOC(=O)C[C@@H](NCCO)C(=O)O	mol35857	CCOC(=O)CC(NCCO)C(=O)O
16.1000003814697	QSARToolbox	0	-1	CCOC(=O)CN(C)C(=O)Nc1ccccc1	CCOC(=O)CN(C)C(=O)[N-]c1ccccc1	mol35859	CCOC(=O)CN(C)C(=O)Nc1ccccc1
18.7999992370605	QSARToolbox	-1	-2	CCOC(=O)C[N-]C(=O)NC,CCOC(=O)CNC(=O)[N-]C	CCOC(=O)C[N-]C(=O)[N-]C	mol35860	CCOC(=O)CNC(=O)NC
4.76000022888184	QSARToolbox	2	1	CCOC(=[OH+])CNC1=[NH+]C(C)(C)N([O])C1(C)C,CCOC(=O)CNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C,CCOC(=[OH+])CNC1=NC(C)(C)[NH+]([O])C1(C)C	CCOC(=[OH+])CNC1=NC(C)(C)N([O])C1(C)C,CCOC(=O)CNC1=NC(C)(C)[NH+]([O])C1(C)C,CCOC(=O)CNC1=[NH+]C(C)(C)N([O])C1(C)C	mol35861	CCOC(=O)CNC1=NC(C)(C)N([O])C1(C)C
6.82999992370606	QSARToolbox	0	-1	CCOC(=O)CS(=O)(=O)C(F)(F)F	CCOC(=O)[CH-]S(=O)(=O)C(F)(F)F	mol27462	CCOC(=O)CS(=O)(=O)C(F)(F)F
6.83	AttenGpKa training set	0	-1	CCOC(=O)CS(=O)(=O)C(F)(F)F	CCOC(=O)[CH-]S(=O)(=O)C(F)(F)F	mol27462	CCOC(=O)CS(=O)(=O)C(F)(F)F
11.3199996948242	QSARToolbox	-1	-2	CCOC(=O)[N-]C(=O)c1ccccc1C(=O)O,CCOC(=O)NC(=O)c1ccccc1C(=O)[O-]	CCOC(=O)[N-]C(=O)c1ccccc1C(=O)[O-]	mol35862	CCOC(=O)NC(=O)c1ccccc1C(=O)O
3.45000004768372	QSARToolbox	0	-1	CCOC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	CCOC(=O)[N-]N(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)NN(C(=O)[N-]C)C([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)NN(C(=O)NC)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol35863	CCOC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]
3.05999994277954	QSARToolbox	0	-1	CCOC(=O)NN(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]	CCOC(=O)NN(C(=O)OCC)[C-]([N+](=O)[O-])[N+](=O)[O-],CCOC(=O)[N-]N(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]	mol35864	CCOC(=O)NN(C(=O)OCC)C([N+](=O)[O-])[N+](=O)[O-]
7.15999984741211	QSARToolbox	0	-1	CCOC(=O)NN=C(Cl)[N+](=O)[O-]	CCOC(=O)[N-]N=C(Cl)[N+](=O)[O-]	mol35865	CCOC(=O)NN=C(Cl)[N+](=O)[O-]
2.40000009536743	QSARToolbox	0	-1	CCOC(=O)NP(=O)(O)O	CCOC(=O)NP(=O)([O-])O,CCOC(=O)[N-]P(=O)(O)O	mol35866	CCOC(=O)NP(=O)(O)O
4.26000022888184	QSARToolbox	0	-1	CCOC(=O)[C@@H]1C[C@@H]1C(=O)O	CCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol35867	CCOC(=O)[C@@H]1C[C@@H]1C(=O)O
6.15000009536743	QSARToolbox	0	-1	CCOC(=O)/C=C1/C=C(O)C(=O)S1	CCOC(=O)/C=C1/C=C([O-])C(=O)S1	mol35870	CCOC(=O)/C=C1/C=C(O)C(=O)S1
3.40000009536743	QSARToolbox	0	-1	CCOC(=O)/C=C1\SC(=O)C(O)=C1C(=O)OCC	CCOC(=O)/C=C1\SC(=O)C([O-])=C1C(=O)OCC	mol35871	CCOC(=O)/C=C1\SC(=O)C(O)=C1C(=O)OCC
5.94999980926514	QSARToolbox	0	-1	CCOC(=O)/C=C1\SC(=O)C(O)=C1O	CCOC(=O)/C=C1\SC(=O)C(O)=C1[O-],CCOC(=O)/C=C1\SC(=O)C([O-])=C1O	mol35872	CCOC(=O)/C=C1\SC(=O)C(O)=C1O
5.0	QSARToolbox	0	-1	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1O,CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1[O-]	mol35873	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
8.39999961853027	QSARToolbox	-1	-2	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1O,CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1[O-]	CCOC(=O)/C=C/c1cc(Br)c([O-])c(Br)c1[O-]	mol35873	CCOC(=O)/C=C/c1cc(Br)c(O)c(Br)c1O
4.67999982833862	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CCC(=O)O)c1C	mol35874	CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.36999988555908	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c([CH-]C(=O)O)c1C,CCOC(=O)c1[nH]c(C)c(CC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CC(=O)O)c1C	mol35875	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C
4.3899998664856	QSARToolbox	0	-1	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C	CCOC(=O)c1[nH]c(C)c([CH-]C(=O)O)c1C,CCOC(=O)c1[nH]c(C)c(CC(=O)[O-])c1C,CCOC(=O)c1[n-]c(C)c(CC(=O)O)c1C	mol35875	CCOC(=O)c1[nH]c(C)c(CC(=O)O)c1C
4.71999979019165	QSARToolbox	0	-1	CCOC(=O)c1c(C(=O)[O-])cc(C)[nH+]c1C,CCOC(=O)c1c(C(=O)O)cc(C)nc1C	CCOC(=O)c1c(C(=O)[O-])cc(C)nc1C	mol35876	CCOC(=O)c1c(C(=O)O)cc(C)nc1C
4.67999982833862	QSARToolbox	0	-1	CCOC(=O)c1cc(C)[nH+]c(C)c1C(=O)[O-],CCOC(=O)c1cc(C)nc(C)c1C(=O)O	CCOC(=O)c1cc(C)nc(C)c1C(=O)[O-]	mol35877	CCOC(=O)c1cc(C)nc(C)c1C(=O)O
1.39999997615814	QSARToolbox	1	0	CCOC(=[OH+])c1cc2c([nH]1)-c1cccnc1C(=O)C2=O,CCOC(=O)c1cc2c([nH]1)-c1ccc[nH+]c1C(=O)C2=O,CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=[OH+],CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=[OH+])C2=O	CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O	mol35878	CCOC(=O)c1cc2c([nH]1)-c1cccnc1C(=O)C2=O
3.53999996185303	QSARToolbox	1	0	CCOC(=[OH+])c1cc2c(O)c(O)c3ncccc3c2[nH]1,CCOC(=O)c1cc2c(O)c(O)c3[nH+]cccc3c2[nH]1	CCOC(=O)c1cc2c(O)c(O)c3ncccc3c2[nH]1,CCOC(=O)c1cc2c(O)c([O-])c3[nH+]cccc3c2[nH]1,CCOC(=O)c1cc2c([O-])c(O)c3[nH+]cccc3c2[nH]1	mol35879	CCOC(=O)c1cc2c(O)c(O)c3ncccc3c2[nH]1
7.78000020980835	QSARToolbox	1	0	CCOC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CCOC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35880	CCOC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.09000015258789	QSARToolbox	1	0	CCOC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CCOC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol35881	CCOC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
2.34999990463257	QSARToolbox	0	-1	CCOC(=NC#N)NC#N	CCOC(=NC#N)[N-]C#N	mol35882	CCOC(=NC#N)NC#N
2.50999999046326	QSARToolbox	0	-1	CCO[C@@H]1CCCC[C@H]1CC(=O)O	CCO[C@@H]1CCCC[C@H]1CC(=O)[O-]	mol35883	CCOC1CCCCC1CC(=O)O
2.50999999046326	QSARToolbox	1	0	CCOCC[NH2+]c1cccc(C(F)(F)F)c1	CCOCCNc1cccc(C(F)(F)F)c1	mol35884	CCOCCNc1cccc(C(F)(F)F)c1
7.01999998092651	QSARToolbox	-1	-2	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	CCO[CH-]P(=O)([O-])O,CCOCP(=O)([O-])[O-]	mol28898	CCOCP(=O)(O)O
1.57	AttenGpKa training set	0	-1	CCOCP(=O)(O)O	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	mol28898	CCOCP(=O)(O)O
7.02	AttenGpKa training set	-1	-2	CCO[CH-]P(=O)(O)O,CCOCP(=O)([O-])O	CCO[CH-]P(=O)([O-])O,CCOCP(=O)([O-])[O-]	mol28898	CCOCP(=O)(O)O
4.98000001907349	QSARToolbox	0	-1	CCON=C(CC)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O,CCO[NH+]=C(CC)C1=C([O-])C[C@@H](c2c(C)cc(C)cc2C)CC1=O	CCON=C(CC)C1=C([O-])C[C@@H](c2c(C)cc(C)cc2C)CC1=O,CCON=C(CC)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)[CH-]C1=O,CCON=C(CC)C1=C(O)[CH-][C@@H](c2c(C)cc(C)cc2C)CC1=O	mol35885	CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
5.67000007629395	QSARToolbox	1	0	CCOP(=[OH+])(CCN1CCOCC1)OCC,CCOP(=O)(CC[NH+]1CCOCC1)OCC	CCOP(=O)(CCN1CCOCC1)OCC	mol35886	CCOP(=O)(CCN1CCOCC1)OCC
6.53999996185303	QSARToolbox	1	0	CCOP(=O)(C[NH+]1CCCCC1)OCC,CCOP(=[OH+])(CN1CCCCC1)OCC	CCOP(=O)(CN1CCCCC1)OCC	mol35888	CCOP(=O)(CN1CCCCC1)OCC
6.3899998664856	QSARToolbox	1	0	CCOP(=[OH+])(CNC(C)(C)C)OCC,CCOP(=O)(C[NH2+]C(C)(C)C)OCC	CCOP(=O)(CNC(C)(C)C)OCC	mol35889	CCOP(=O)(CNC(C)(C)C)OCC
6.69999980926514	QSARToolbox	1	0	CCOP(=O)(C[NH2+]C1CCCCC1)OCC,CCOP(=[OH+])(CNC1CCCCC1)OCC	CCOP(=O)(CNC1CCCCC1)OCC	mol35890	CCOP(=O)(CNC1CCCCC1)OCC
6.6399998664856	QSARToolbox	1	0	CCOP(=O)(C[NH2+]CC(C)C)OCC,CCOP(=[OH+])(CNCC(C)C)OCC	CCOP(=O)(CNCC(C)C)OCC	mol35891	CCOP(=O)(CNCC(C)C)OCC
5.5	QSARToolbox	1	0	CCOP(=O)(C[NH2+]Cc1ccccc1)OCC,CCOP(=[OH+])(CNCc1ccccc1)OCC	CCOP(=O)(CNCc1ccccc1)OCC	mol35892	CCOP(=O)(CNCc1ccccc1)OCC
2.07999992370605	QSARToolbox	0	-1	CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC	CCOP(=O)([N-]S(=O)(=O)c1ccccc1)OCC	mol11485	CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC
2.35999989509583	QSARToolbox	0	-1	CCOP(=O)(NS(C)(=O)=O)OCC	CCOP(=O)([N-]S(C)(=O)=O)OCC	mol9522	CCOP(=O)(NS(C)(=O)=O)OCC
2.22000002861023	QSARToolbox	1	0	CCOP(=O)(OCC)c1ccc([NH3+])cc1	CCOP(=O)(OCC)c1ccc(N)cc1	mol23973	CCOP(=O)(OCC)c1ccc(N)cc1
2.22	AttenGpKa training set	1	0	CCOP(=O)(OCC)c1ccc([NH3+])cc1	CCOP(=O)(OCC)c1ccc(N)cc1	mol23973	CCOP(=O)(OCC)c1ccc(N)cc1
3.08999991416931	QSARToolbox	1	0	CCOP(=O)(OCC)c1cccc([NH3+])c1	CCOP(=O)(OCC)c1cccc(N)c1	mol23974	CCOP(=O)(OCC)c1cccc(N)c1
3.09	AttenGpKa training set	1	0	CCOP(=O)(OCC)c1cccc([NH3+])c1	CCOP(=O)(OCC)c1cccc(N)c1	mol23974	CCOP(=O)(OCC)c1cccc(N)c1
8.60999965667725	QSARToolbox	0	-1	CCO[P@](=O)([O-])[C@@](C)([NH3+])CC,CCO[P@](=O)(O)[C@@](C)(N)CC	CCO[P@](=O)([O-])[C@@](C)(N)CC	mol35894	CCOP(=O)(O)C(C)(N)CC
1.97000002861023	QSARToolbox	0	-1	CCO[P@](=O)(O)CCC(C)C	CCO[P@](=O)(O)[CH-]CC(C)C,CCO[P@](=O)([O-])CCC(C)C	mol35896	CCOP(=O)(O)CCC(C)C
1.21000003814697	QSARToolbox	0	-1	CCO[P@@](=O)(O)CCC[P@@](=O)(O)OCC	CCO[P@@](=O)(O)CCC[P@@](=O)([O-])OCC,CCO[P@@](=O)(O)[CH-]CC[P@@](=O)(O)OCC	mol35897	CCOP(=O)(O)CCCP(=O)(O)OCC
4.82999992370606	QSARToolbox	0	-1	CCO[C@@H]1C[C@@H]1C(=O)O	CCO[C@@H]1C[C@@H]1C(=O)[O-]	mol35898	CCO[C@@H]1C[C@@H]1C(=O)O
4.46000003814697	QSARToolbox	0	-1	CCO[C@@H]1C[C@H]1C(=O)O	CCO[C@@H]1C[C@H]1C(=O)[O-]	mol35899	CCO[C@@H]1C[C@H]1C(=O)O
7.34999990463257	QSARToolbox	0	-1	CCOc1cc(C)nc(N2N=C(C)CC2=O)n1	CCOc1cc(C)nc(-n2nc(C)[cH-]c2=O)n1	mol35900	CCOc1cc(C)nc(N2N=C(C)CC2=O)n1
7.03999996185303	QSARToolbox	1	0	CCOc1cc(Cc2cnc([NH3+])nc2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)[OH2+],CCOc1cc(Cc2c[nH+]c(N)nc2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)[nH+]c2N)cc(OCC)c1C(C)(C)O,CCOc1cc(Cc2cnc(N)nc2[NH3+])cc(OCC)c1C(C)(C)O	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O	mol35901	CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1C(C)(C)O
8.48999977111816	QSARToolbox	1	0	CCOc1cc(C(=[OH+])OCCN(CC)CC)cc(OCC)c1OCC,CCOc1cc(C(=O)OCC[NH+](CC)CC)cc(OCC)c1OCC	CCOc1cc(C(=O)OCCN(CC)CC)cc(OCC)c1OCC	mol35902	CCOc1cc(C(=O)OCCN(CC)CC)cc(OCC)c1OCC
3.98000001907349	QSARToolbox	0	-1	CCOc1cc[n+](O)c(C(=O)[O-])c1,CCOc1cc[n+]([O-])c(C(=O)O)c1	CCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25190	CCOc1cc[n+]([O-])c(C(=O)O)c1
4.15	AttenGpKa training set	0	-1	CCOc1cc[n+](O)c(C(=O)[O-])c1,CCOc1cc[n+]([O-])c(C(=O)O)c1	CCOc1cc[n+]([O-])c(C(=O)[O-])c1	mol25190	CCOc1cc[n+]([O-])c(C(=O)O)c1
8.92000007629395	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)c(OCC)c1,CCOc1ccc(C(=O)OCC[NH+](CC)CC)c(OCC)c1	CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1	mol35903	CCOc1ccc(C(=O)OCCN(CC)CC)c(OCC)c1
4.30999994277954	QSARToolbox	0	-1	CCOc1ccc(C(=O)O)c(CO)c1	CCOc1ccc(C(=O)O)c(C[O-])c1,CCOc1ccc(C(=O)[O-])c(CO)c1	mol35904	CCOc1ccc(C(=O)O)c(CO)c1
10.8199996948242	QSARToolbox	1	0	CCOc1ccc(NC(=N)NC(N)=[NH2+])cc1,CCOc1ccc(NC(=[NH2+])NC(=N)N)cc1	CCOc1ccc(NC(=N)NC(=N)N)cc1	mol35905	CCOc1ccc(NC(=N)NC(=N)N)cc1
8.80000019073486	QSARToolbox	1	0	CCOc1ccc(NC(=[OH+])OCCN(CC)CC)cc1,CCOc1ccc(NC(=O)OCC[NH+](CC)CC)cc1	CCOc1ccc(NC(=O)OCCN(CC)CC)cc1	mol35906	CCOc1ccc(NC(=O)OCCN(CC)CC)cc1
6.20900011062622	QSARToolbox	0	-1	CCOc1ccc(Nc2nnn[nH]2)cc1	CCOc1ccc([N-]c2nnn[nH]2)cc1,CCOc1ccc(Nc2nnn[n-]2)cc1	mol35908	CCOc1ccc(Nc2nnn[nH]2)cc1
1.72000002861023	QSARToolbox	0	-1	CCOc1ccc(/C=C(\Br)C(=O)C(=O)O)cc1	CCOc1ccc(/C=C(\Br)C(=O)C(=O)[O-])cc1	mol35909	CCOc1ccc(/C=C(\Br)C(=O)C(=O)O)cc1
8.72000026702881	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OC,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OC	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OC	mol35910	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OC
8.77000045776367	QSARToolbox	1	0	CCOc1ccc(C(=[OH+])OCCN(CC)CC)cc1OCC,CCOc1ccc(C(=O)OCC[NH+](CC)CC)cc1OCC	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC	mol35911	CCOc1ccc(C(=O)OCCN(CC)CC)cc1OCC
8.76000022888184	QSARToolbox	1	0	CCOc1cccc(NC(=O)OCC[NH+](CC)CC)c1,CCOc1cccc(NC(=[OH+])OCCN(CC)CC)c1	CCOc1cccc(NC(=O)OCCN(CC)CC)c1	mol35912	CCOc1cccc(NC(=O)OCCN(CC)CC)c1
9.60000038146973	QSARToolbox	0	-1	Cc1ccccc1N/N=C([O-])/N=[NH+]/c1ccccc1C,Cc1ccccc1/N=[NH+]/C([O-])=N/Nc1ccccc1C,Cc1ccccc1/N=N/C(O)=N/Nc1ccccc1C,Cc1ccccc1/N=N/C([O-])=N/[NH2+]c1ccccc1C	Cc1ccccc1/N=N/C([O-])=N/Nc1ccccc1C,Cc1ccccc1/N=N/C(O)=N/[N-]c1ccccc1C	mol35913	Cc1ccccc1/N=N/C(O)=NNc1ccccc1C
6.02899980545044	QSARToolbox	0	-1	Cc1ccccc1Nc1nnn[nH]1	Cc1ccccc1Nc1nnn[n-]1,Cc1ccccc1[N-]c1nnn[nH]1	mol25914	Cc1ccccc1Nc1nnn[nH]1
11.4799995422363	QSARToolbox	0	-1	Cc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O	Cc1ccccc1/C=C1\[N-]C(=O)N(c2ccccc2)C1=O	mol35915	Cc1ccccc1/C=C1\NC(=O)N(c2ccccc2)C1=O
7.30999994277954	QSARToolbox	0	-1	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-],Cc1cccnc1[NH+]=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol35916	Cc1cccnc1N=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.63700008392334	QSARToolbox	0	-1	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1O,Cc1cccnc1[NH+]=Cc1cc([N+](=O)[O-])ccc1[O-],Cc1ccc[nH+]c1N=Cc1cc([N+](=O)[O-])ccc1[O-]	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1[O-]	mol35917	Cc1cccnc1N=Cc1cc([N+](=O)[O-])ccc1O
5.57800006866455	QSARToolbox	1	0	Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1O,Cc1ccc[nH+]c1[NH+]=Cc1cccc([N+](=O)[O-])c1[O-]	Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O,Cc1cccnc1[NH+]=Cc1cccc([N+](=O)[O-])c1[O-],Cc1ccc[nH+]c1N=Cc1cccc([N+](=O)[O-])c1[O-]	mol35918	Cc1cccnc1N=Cc1cccc([N+](=O)[O-])c1O
4.15000009536743	QSARToolbox	1	0	Cc1cc[nH+]c(N=Cc2ccccc2[O-])[nH+]1,Cc1cc[nH+]c([NH+]=Cc2ccccc2[O-])n1,Cc1ccnc([NH+]=Cc2ccccc2[O-])[nH+]1,Cc1ccnc([NH+]=Cc2ccccc2O)n1,Cc1cc[nH+]c(N=Cc2ccccc2O)n1,Cc1ccnc(N=Cc2ccccc2O)[nH+]1	Cc1ccnc([NH+]=Cc2ccccc2[O-])n1,Cc1cc[nH+]c(N=Cc2ccccc2[O-])n1,Cc1ccnc(N=Cc2ccccc2[O-])[nH+]1,Cc1ccnc(N=Cc2ccccc2O)n1	mol35919	Cc1ccnc(N=Cc2ccccc2O)n1
2.9300000667572	QSARToolbox	1	0	Cc1[nH+]c2c([nH+]c1C)[C@@H]([O-])NC=N2,Cc1nc2c([nH+]c1C)N=CN[C@@H]2O,Cc1nc2c([nH+]c1C)[NH+]=CN[C@@H]2[O-],Cc1nc2c([nH+]c1C)[C@@H](O)NC=N2,Cc1nc2c([nH+]c1C)[C@@H]([O-])NC=[NH+]2,Cc1nc2c(nc1C)[C@@H](O)NC=[NH+]2	Cc1nc2c(nc1C)[C@@H]([O-])NC=[NH+]2,Cc1nc2c(nc1C)[C@@H](O)NC=N2,Cc1nc2c([nH+]c1C)[C@@H]([O-])NC=N2,Cc1nc2c([nH+]c1C)N=CN[C@@H]2[O-]	mol35920	Cc1nc2c(nc1C)C(O)NC=N2
11.039999961853	QSARToolbox	1	0	O=[N+]([O-])c1ccc(N2CCNCC[NH2+]CCNCC2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]2CCNCCNCCNCC2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N2CCNCCNCC[NH2+]CC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1	mol35921	O=[N+]([O-])c1ccc(N2CCNCCNCCNCC2)c([N+](=O)[O-])c1
4.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(NC(=S)Sc2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]C(=S)Sc2ccccc2)cc1	mol35922	O=[N+]([O-])c1ccc(NC(=S)Sc2ccccc2)cc1
3.75	QSARToolbox	2	1	O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)[nH+]c1	mol35923	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
0.959999978542328	QSARToolbox	3	2	O=[N+]([O-])c1ccc(N[NH+]=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1	mol35923	O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
0.579999983310699	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2ccc3ccccc3n2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3[nH+]2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3n2)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3n2)[nH+]c1	O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccc3ccccc3n2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3[nH+]2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3n2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccc3ccccc3n2)nc1	mol35928	O=[N+]([O-])c1ccc(N/N=C/c2ccc3ccccc3n2)nc1
3.99000000953674	QSARToolbox	1	0	O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)[nH+]c1	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1	mol35929	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1
0.300000011920929	QSARToolbox	2	1	O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1	O=[N+]([O-])c1ccc(N/N=C/c2cccc[nH+]2)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2ccccn2)nc1,O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)[nH+]c1	mol35929	O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)nc1
0.100000001490116	QSARToolbox	2	1	O=[N+]([O-])c1ccc(N/[NH+]=C/c2nccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2nccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc(N/N=C/c2[nH+]ccc3ccccc23)[nH+]c1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2[nH+]ccc3ccccc23)nc1,O=[N+]([O-])c1ccc([NH2+]/[NH+]=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc([NH2+]/N=C/c2[nH+]ccc3ccccc23)nc1	O=[N+]([O-])c1ccc([NH2+]/N=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/[NH+]=C/c2nccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/N=C/c2[nH+]ccc3ccccc23)nc1,O=[N+]([O-])c1ccc(N/N=C/c2nccc3ccccc23)[nH+]c1	mol35930	O=[N+]([O-])c1ccc(N/N=C/c2nccc3ccccc23)nc1
7.05000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccccc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]c2ccccc2)cc1	mol28622	O=[N+]([O-])c1ccc(OS(=O)(=O)Nc2ccccc2)cc1
12.8400001525879	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
12.8900003433228	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
14.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol22150	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
10.8599996566772	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35931	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
9.93000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35931	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
9.10999965667725	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35932	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
7.67999982833862	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	""	mol35932	O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
15.539999961853	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	""	mol35933	O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
7.34000015258789	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol35934	O=[N+]([O-])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
4.76000022888184	QSARToolbox	2	1	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	O=[N+]([O-])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	mol35935	O=[N+]([O-])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
8.13000011444092	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc([N-]S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1	O=[N+]([O-])c1cccc([N-]S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	mol35936	O=[N+]([O-])c1cccc(NS(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1
5.06500005722046	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(Nc2nnn[nH]2)c1	O=[N+]([O-])c1cccc(Nc2nnn[n-]2)c1,O=[N+]([O-])c1cccc([N-]c2nnn[nH]2)c1	mol35937	O=[N+]([O-])c1cccc(Nc2nnn[nH]2)c1
6.78000020980835	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NCCN3CCOCC3)c12,O=[N+]([O-])c1cccc2nccc([NH2+]CCN3CCOCC3)c12,O=[N+]([O-])c1cccc2nccc(NCC[NH+]3CCOCC3)c12	O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12	mol35938	O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12
0.519999980926514	QSARToolbox	3	2	O=[N+]([O-])c1ccc[nH+]c1N[NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1NN=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+][NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+]N=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+]N=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1N[NH+]=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+][NH+]=C(c1ccccn1)c1ccccn1	O=[N+]([O-])c1ccc[nH+]c1NN=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1N[NH+]=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1ccc[nH+]c1[NH2+]N=C(c1ccccn1)c1ccccn1,O=[N+]([O-])c1ccc[nH+]c1N[NH+]=C(c1ccccn1)c1ccccn1,O=[N+]([O-])c1cccnc1[NH2+]N=C(c1ccccn1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1NN=C(c1cccc[nH+]1)c1cccc[nH+]1,O=[N+]([O-])c1cccnc1[NH2+][NH+]=C(c1ccccn1)c1ccccn1	mol35939	O=[N+]([O-])c1cccnc1NN=C(c1ccccn1)c1ccccn1
4.32999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c2nc3[nH]nc([N+](=O)[O-])c3nc12	O=[N+]([O-])c1n[n-]c2nc3[nH]nc([N+](=O)[O-])c3nc12	mol35940	O=[N+]([O-])c1n[nH]c2nc3[nH]nc([N+](=O)[O-])c3nc12
0.920000016689301	QSARToolbox	0	-1	O=[N+]([O-])c1n[nH]c(-n2cnc([N+](=O)[O-])n2)n1	O=[N+]([O-])c1n[n-]c(-n2cnc([N+](=O)[O-])n2)n1	mol35941	O=[N+]([O-])c1n[nH]c(-n2cnc([N+](=O)[O-])n2)n1
2.63000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1nnn(Cc2nnn[nH]2)n1	O=[N+]([O-])c1nnn([CH-]c2nnn[nH]2)n1,O=[N+]([O-])c1nnn(Cc2nnn[n-]2)n1	mol35942	O=[N+]([O-])c1nnn(Cc2nnn[nH]2)n1
6.59999990463257	QSARToolbox	1	0	O=NN1CCCC[C@H]1c1ccc[nH+]c1,O=N[NH+]1CCCC[C@H]1c1cccnc1	O=NN1CCCC[C@H]1c1cccnc1	mol35943	O=NN1CCCC[C@H]1c1cccnc1
12.6999998092651	QSARToolbox	-1	-2	O=P([N-]c1ccccc1)(Nc1ccccc1)Oc1ccccc1	O=P([N-]c1ccccc1)([N-]c1ccccc1)Oc1ccccc1	mol29056	O=P(Nc1ccccc1)(Nc1ccccc1)Oc1ccccc1
12.3000001907349	QSARToolbox	-1	-2	O=S(=O)([N-]C1CCCCC1)NC1CCCCC1	O=S(=O)([N-]C1CCCCC1)[N-]C1CCCCC1	mol35944	O=S(=O)(NC1CCCCC1)NC1CCCCC1
12.5500001907349	QSARToolbox	-1	-2	O=S(=O)([N-]CCc1nc2ccccc2[nH]1)c1ccccc1,O=S(=O)(NCCc1nc2ccccc2[n-]1)c1ccccc1	O=S(=O)([N-]CCc1nc2ccccc2[n-]1)c1ccccc1	mol35945	O=S(=O)(NCCc1nc2ccccc2[nH]1)c1ccccc1
11.6000003814697	QSARToolbox	-1	-2	O=S(=O)([N-]Cc1nc2ccccc2[nH]1)c1ccccc1,O=S(=O)(NCc1nc2ccccc2[n-]1)c1ccccc1	O=S(=O)([N-]Cc1nc2ccccc2[n-]1)c1ccccc1	mol35946	O=S(=O)(NCc1nc2ccccc2[nH]1)c1ccccc1
8.0	QSARToolbox	0	-1	O=S(=O)(Nc1ccccn1)Nc1ccccn1	O=S(=O)([N-]c1ccccn1)Nc1ccccn1	mol35947	O=S(=O)(Nc1ccccn1)Nc1ccccn1
0.300000011920929	QSARToolbox	1	0	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc([NH2+]Cc3ccccc3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21	mol35950	O=S1(=O)OC(c2ccc(NCc3ccccc3)cc2)(c2ccc(NCc3ccccc3)cc2)c2ccccc21
3.0699999332428	QSARToolbox	1	0	[O-][n+]1c[nH]c2[nH+]cnc(NCc3ccccc3)c21,O[n+]1c[nH]c2ncnc(NCc3ccccc3)c21,[O-][n+]1c[nH]c2ncnc([NH2+]Cc3ccccc3)c21,[O-][n+]1c[nH]c2nc[nH+]c(NCc3ccccc3)c21	[O-][n+]1c[nH]c2ncnc(NCc3ccccc3)c21,O[n+]1c[n-]c2ncnc(NCc3ccccc3)c21,O[n+]1c[nH]c2ncnc([N-]Cc3ccccc3)c21	mol35951	[O-][n+]1c[nH]c2ncnc(NCc3ccccc3)c21
3.25	QSARToolbox	1	0	O[n+]1ccc(N2CCOCC2)cc1,[O-][n+]1ccc([NH+]2CCOCC2)cc1	[O-][n+]1ccc(N2CCOCC2)cc1	mol35952	[O-][n+]1ccc(N2CCOCC2)cc1
1.3400000333786	QSARToolbox	1	0	[O-][n+]1ccccc1-c1nn[nH+][nH]1,O[n+]1ccccc1-c1nnn[nH]1,[O-][n+]1ccccc1-c1[nH]nn[nH+]1,[O-][n+]1ccccc1-c1n[nH+]n[nH]1	[O-][n+]1ccccc1-c1nnn[nH]1,O[n+]1ccccc1-c1nnn[n-]1	mol35953	[O-][n+]1ccccc1-c1nnn[nH]1
12.0	QSARToolbox	0	-1	O=C(C=C(O)c1ccccc1)c1ccccc1	O=C(C=C([O-])c1ccccc1)c1ccccc1	mol35954	O=C(C=C(O)c1ccccc1)c1ccccc1
5.84000015258789	QSARToolbox	1	0	OC(=Cc1ccc[nH+]c1)c1ccccc1	OC(=Cc1cccnc1)c1ccccc1	mol15767	OC(=Cc1cccnc1)c1ccccc1
6.21000003814697	QSARToolbox	1	0	OC(=Cc1cc[nH+]cc1)c1ccccc1	OC(=Cc1ccncc1)c1ccccc1	mol15768	OC(=Cc1ccncc1)c1ccccc1
6.69999980926514	QSARToolbox	2	1	O=[N+]([O-])c1ccc(N/N=C(O)\[NH+]=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=[NH+]\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=[NH+]\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/[NH+]=C(O)\N=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(/N=[NH+]/C(O)=N\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/N=C(O)\N=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(N/N=C([O-])\[NH+]=[NH+]\c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/C(O)=[NH+]\Nc2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/C([O-])=N\[NH2+]c2ccc([N+](=O)[O-])cc2)cc1	mol35955	O=[N+]([O-])c1ccc(/N=N/C(O)=NNc2ccc([N+](=O)[O-])cc2)cc1
9.30000019073486	QSARToolbox	0	-1	[O-]C(=N\Nc1ccccc1)/[NH+]=N/c1ccccc1,OC(=N\Nc1ccccc1)/N=N/c1ccccc1,[O-]C(=N\[NH2+]c1ccccc1)/N=N/c1ccccc1,[O-]C(=N\Nc1ccccc1)/N=[NH+]/c1ccccc1	OC(=N\[N-]c1ccccc1)/N=N/c1ccccc1,[O-]C(=N\Nc1ccccc1)/N=N/c1ccccc1	mol35956	OC(=NNc1ccccc1)/N=N/c1ccccc1
6.5	QSARToolbox	1	0	O=[N+]([O-])c1ccccc1/N=[NH+]/C(O)=N/Nc1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C([O-])/[NH+]=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C(O)/N=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/[NH+]=N/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=[NH+]/Nc1ccccc1[N+](=O)[O-]	O=[N+]([O-])c1ccccc1/N=[NH+]/C([O-])=N/Nc1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C([O-])=N/[NH2+]c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1N/N=C([O-])/N=[NH+]/c1ccccc1[N+](=O)[O-],O=[N+]([O-])c1ccccc1/N=N/C(O)=N/Nc1ccccc1[N+](=O)[O-]	mol35957	O=[N+]([O-])c1ccccc1/N=N/C(O)=NNc1ccccc1[N+](=O)[O-]
5.86999988555908	QSARToolbox	-1	-2	O=C([O-])C(C(C(=O)O)=C1CCCC1)=C(c1ccccc1)c1ccccc1,O=C([O-])C(=C1CCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1	O=C([O-])C(=C1CCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35958	O=C(O)C(=C1CCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
4.80999994277954	QSARToolbox	-1	-2	O=C([O-])C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1,O=C([O-])C(C(C(=O)O)=C1CCCCC1)=C(c1ccccc1)c1ccccc1	O=C([O-])C(=C1CCCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol35960	O=C(O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
1.62999999523163	QSARToolbox	0	-1	O=C(O)C(=O)CP(=O)(O)O	O=C(O)C(=O)CP(=O)([O-])O,O=C([O-])C(=O)CP(=O)(O)O,O=C(O)C(=O)[CH-]P(=O)(O)O	mol28909	O=C(O)C(=O)CP(=O)(O)O
3.5	AttenGpKa training set	-1	-2	O=C(O)C(=O)CP(=O)([O-])O,O=C([O-])C(=O)CP(=O)(O)O,O=C(O)C(=O)[CH-]P(=O)(O)O	O=C(O)C(=O)[CH-]P(=O)([O-])O,O=C(O)C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])O,O=C([O-])C(=O)[CH-]P(=O)(O)O	mol28909	O=C(O)C(=O)CP(=O)(O)O
6.38	AttenGpKa training set	-2	-3	O=C(O)C(=O)[CH-]P(=O)([O-])O,O=C(O)C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])O,O=C([O-])C(=O)[CH-]P(=O)(O)O	O=C(O)C(=O)[CH-]P(=O)([O-])[O-],O=C([O-])C(=O)CP(=O)([O-])[O-],O=C([O-])C(=O)[CH-]P(=O)([O-])O	mol28909	O=C(O)C(=O)CP(=O)(O)O
2.92000007629395	QSARToolbox	-1	-2	O=C(O)C(=O)[N-]c1ccc([As](=O)(O)O)cc1,O=C(O)C(=O)Nc1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)Nc1ccc([As](=O)(O)O)cc1	O=C(O)C(=O)Nc1ccc([As](=O)([O-])[O-])cc1,O=C(O)C(=O)[N-]c1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)Nc1ccc([As](=O)([O-])O)cc1,O=C([O-])C(=O)[N-]c1ccc([As](=O)(O)O)cc1	mol35961	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1
2.01999998092651	QSARToolbox	0	-1	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]	O=C([O-])C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-],O=C(O)C(=O)[N-]c1ccc([As](=O)(O)O)cc1[N+](=O)[O-],O=C(O)C(=O)Nc1ccc([As](=O)([O-])O)cc1[N+](=O)[O-]	mol35962	O=C(O)C(=O)Nc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
1.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)/C=C/c1ccc(Br)cc1	O=C([O-])C(=O)/C=C/c1ccc(Br)cc1	mol35963	O=C(O)C(=O)/C=C/c1ccc(Br)cc1
6.11999988555908	QSARToolbox	-1	-2	O=C([O-])C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	O=C([O-])C(C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	mol35964	O=C(O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
11.8800001144409	QSARToolbox	-5	-6	O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C@H]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C@H]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)O)P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])O	O=C([O-])[C@H]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C-](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-]([C-](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([C@@H](C(=O)O)P(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([C@@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)[O-])P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-]([C-](C(=O)O)P(=O)([O-])O)P(=O)([O-])[O-]	mol35965	O=C(O)C(C(C(=O)O)P(=O)(O)O)P(=O)(O)O
4.82999992370606	QSARToolbox	-3	-4	O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)O,O=C(O)[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)O,O=C(O)[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O,O=C(O)[C@H]([C@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O,O=C([O-])[C@H]([C@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]	O=C(O)[C-]([C-](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)O)S(=O)(=O)O)S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O,O=C([O-])[C@H]([C@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C-](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)O,O=C([O-])[C-]([C@@H](C(=O)O)S(=O)(=O)[O-])S(=O)(=O)[O-],O=C([O-])[C-]([C@@H](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-],O=C(O)[C-]([C@@H](C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],O=C(O)[C-]([C-](C(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-]	mol35966	O=C(O)C(C(C(=O)O)S(=O)(=O)O)S(=O)(=O)O
6.84000015258789	QSARToolbox	0	-1	O=CC[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	O=C[CH-][C@](Cc1ccccc1)(C(=O)O)c1ccccc1,O=CC[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol35967	O=CCC(Cc1ccccc1)(C(=O)O)c1ccccc1
6.88000011444092	QSARToolbox	0	-1	O=CCC(C(=O)O)(c1ccccc1)c1ccccc1	O=CCC(C(=O)[O-])(c1ccccc1)c1ccccc1,O=C[CH-]C(C(=O)O)(c1ccccc1)c1ccccc1	mol35968	O=CCC(C(=O)O)(c1ccccc1)c1ccccc1
2.02999997138977	QSARToolbox	0	-1	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)O,N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)O,[NH+]#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	mol35969	N#C[Se]C(CCC([Se]C#N)C(=O)O)C(=O)O
3.13000011444092	QSARToolbox	0	-1	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)O,N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)O,[NH+]#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	N#C[Se][C@@H](CC[C@H]([Se]C#N)C(=O)O)C(=O)[O-],N#C[Se][C@@H](CC[C@H]([Se]C#[NH+])C(=O)[O-])C(=O)[O-]	mol35969	N#C[Se]C(CCC([Se]C#N)C(=O)O)C(=O)O
3.70000004768372	QSARToolbox	0	-1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1	O=C([N-]CCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1,O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1,O=C([N-][C@H](CCCNC(=O)c1ccccc1)C(=O)O)c1ccccc1	mol35970	O=C(NCCCC(NC(=O)c1ccccc1)C(=O)O)c1ccccc1
1.60000002384186	QSARToolbox	1	0	O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C(O)C(N[C@@H](CNC(C(=O)O)C(O)=[OH+])C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(O)=[OH+])C(=O)O)C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(=O)O)C(O)=[OH+])C(=O)O	O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)[O-],O=C(O)C(N[C@@H](C[NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H](NC(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C(O)C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C([O-])C([NH2+]C[C@H]([NH2+]C(C(=O)[O-])C(=O)O)C(=O)O)C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C(NC[C@H]([NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)O,O=C(O)C(N[C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C([NH2+][C@@H](C[NH2+]C(C(=O)O)C(=O)O)C(=O)O)C(=O)[O-]	mol35971	O=C(O)C(CNC(C(=O)O)C(=O)O)NC(C(=O)O)C(=O)O
10.3199996948242	QSARToolbox	-4	-5	O=C([O-])[C-](CP(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C@@H]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C(O)[C-]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C@@H]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C([O-])[C-](CP(=O)([O-])O)P(=O)([O-])O,O=C(O)[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C-](CP(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C@@H](CP(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-](CP(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-](CP(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-]([CH-]P(=O)(O)O)P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)([O-])O)P(=O)(O)O,O=C(O)[C@@H](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C@@H](CP(=O)([O-])O)P(=O)([O-])[O-],O=C(O)[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])O	O=C(O)[C-]([CH-]P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)[C-](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])[C@@H](CP(=O)([O-])[O-])P(=O)([O-])[O-],O=C(O)[C-]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-](CP(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)([O-])[O-])P(=O)(O)O,O=C([O-])[C-](CP(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C-]([CH-]P(=O)([O-])O)P(=O)([O-])O,O=C([O-])[C@@H]([CH-]P(=O)([O-])O)P(=O)([O-])[O-],O=C([O-])[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])[C-]([CH-]P(=O)(O)O)P(=O)([O-])[O-],O=C(O)[C@@H]([CH-]P(=O)([O-])[O-])P(=O)([O-])[O-]	mol35972	O=C(O)C(CP(=O)(O)O)P(=O)(O)O
2.91000008583069	QSARToolbox	0	-1	O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)N1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
2.91	AttenGpKa training set	0	-1	O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)N1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
9.21	AttenGpKa training set	-1	-2	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)N1,O=C1CN([C@H](Cc2ccccc2)C(=O)O)C(=O)[N-]1	O=C1CN([C@H](Cc2ccccc2)C(=O)[O-])C(=O)[N-]1	mol27568	O=C1CN(C(Cc2ccccc2)C(=O)O)C(=O)N1
3.20000004768372	QSARToolbox	0	-1	O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([N-][C@@H](Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol35973	O=C(NC(Cc1ccccc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
2.46000003814697	QSARToolbox	0	-1	C=C(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(C(=O)O)C(F)(F)F	C=C(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(C(=O)[O-])C(F)(F)F	mol35974	C=C(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(=O)O)C(F)(F)F
2.61999988555908	QSARToolbox	0	-1	O=C([O-])[C@H](c1ccccc1)[NH+]1CCS1(=O)=O,O=C(O)[C@H](c1ccccc1)N1CCS1(=O)=O	O=C([O-])[C@H](c1ccccc1)N1CCS1(=O)=O,O=C(O)[C-](c1ccccc1)N1CCS1(=O)=O	mol35975	O=C(O)C(c1ccccc1)N1CCS1(=O)=O
2.61999988555908	QSARToolbox	0	-1	N#C/C(=C\c1ccc(O)cc1)C(=O)O,[NH+]#C/C(=C\c1ccc([O-])cc1)C(=O)O,[NH+]#C/C(=C\c1ccc(O)cc1)C(=O)[O-]	[NH+]#C/C(=C\c1ccc([O-])cc1)C(=O)[O-],N#C/C(=C\c1ccc([O-])cc1)C(=O)O,N#C/C(=C\c1ccc(O)cc1)C(=O)[O-]	mol35976	N#C/C(=C\c1ccc(O)cc1)C(=O)O
5.03000020980835	QSARToolbox	-1	-2	O=C([O-])C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)O,O=C(O)C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)[O-]	mol35977	O=C(O)C(=C1CCCCC1)/C(=C/c1ccccc1)C(=O)O
2.60999989509583	QSARToolbox	0	-1	O=C(O)/C(F)=C/c1ccccc1	O=C([O-])/C(F)=C/c1ccccc1	mol23300	O=C(O)/C(F)=C/c1ccccc1
2.61	AttenGpKa training set	0	-1	O=C(O)/C(F)=C/c1ccccc1	O=C([O-])/C(F)=C/c1ccccc1	mol23300	O=C(O)/C(F)=C/c1ccccc1
2.24000000953674	QSARToolbox	0	-1	O=C(O)/C(I)=C\c1ccccc1	O=C([O-])/C(I)=C\c1ccccc1	mol23662	O=C(O)/C(I)=C\c1ccccc1
3.29999995231628	QSARToolbox	0	-1	O=C(O)/C(I)=C/c1ccccc1	O=C([O-])/C(I)=C/c1ccccc1	mol23664	O=C(O)/C(I)=C/c1ccccc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)C1(C(=O)Oc2ccccc2)CC1	O=C([O-])C1(C(=O)Oc2ccccc2)CC1	mol35981	O=C(O)C1(C(=O)Oc2ccccc2)CC1
2.79999995231628	QSARToolbox	-1	-2	O=C([O-])C1=C(C(=O)O)[C@@H]2CC[C@H]1C2	O=C([O-])C1=C(C(=O)[O-])[C@H]2CC[C@@H]1C2	mol10896	O=C(O)C1=C(C(=O)O)C2CCC1C2
7.59999990463257	QSARToolbox	-2	-3	O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)NC(=O)/C1=N\[N-]c1ccc(Cl)cc1,O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\Nc1ccc(Cl)cc1,O=C(O)C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc(Cl)cc1	O=C([O-])C1=C(N=Nc2ccc(Cl)cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc(Cl)cc1	mol35982	O=C(O)C1=C(N=Nc2ccc(Cl)cc2)C(=O)NC(=O)/C1=N\Nc1ccc(Cl)cc1
7.03999996185303	QSARToolbox	-2	-3	O=C(O)C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1	O=C([O-])C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C(=O)/C1=N\[N-]c1ccc([N+](=O)[O-])cc1	mol35983	O=C(O)C1=C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1
9.10000038146973	QSARToolbox	-2	-3	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc(Cl)cc2)C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc(Cl)cc2)C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc(Cl)cc2)C(=O)[N-]1	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc(Cl)cc2)C(=O)[N-]1	mol35984	O=C1C=C(C(=O)O)/C(=N/Nc2ccc(Cl)cc2)C(=O)N1
8.93000030517578	QSARToolbox	-1	-2	O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1,O=C1C=C(C(=O)O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)N1	O=C1C=C(C(=O)O)/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)[N-]1,O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccc([N+](=O)[O-])cc2)C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)[N-]1	mol35985	O=C1C=C(C(=O)O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(=O)N1
9.77999973297119	QSARToolbox	-3	-4	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)N1,O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)O)C(=O)[N-]1,O=C1C=C(C(=O)[O-])/C(=N/Nc2ccccc2C(=O)[O-])C(=O)[N-]1,O=C1C=C(C(=O)O)/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)[N-]1	O=C1C=C(C(=O)[O-])/C(=N/[N-]c2ccccc2C(=O)[O-])C(=O)[N-]1	mol35986	O=C1C=C(C(=O)O)/C(=N/Nc2ccccc2C(=O)O)C(=O)N1
13.1000003814697	QSARToolbox	0	-1	O=C([O-])C1=[NH+]CCCN1,O=C(O)C1=NCCCN1	O=C(O)C1=NCCC[N-]1,O=C([O-])C1=NCCCN1	mol35987	O=C(O)C1=NCCCN1
2.53999996185303	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O,O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)[O-]	mol35988	O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O
9.32999992370606	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)[O-])[nH+]1,O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)O)n1,O=C([O-])[C@@H]1CCCN1Cc1cccc(C[NH+]2CCC[C@H]2C(=O)[O-])n1	O=C([O-])[C@@H]1CCCN1Cc1cccc(CN2CCC[C@H]2C(=O)[O-])n1	mol35989	O=C(O)C1CCCN1Cc1cccc(CN2CCCC2C(=O)O)n1
3.33999991416931	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCC[NH+]1c1ccc([N+](=O)[O-])cc1,O=C(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1	mol35990	O=C(O)C1CCCN1c1ccc([N+](=O)[O-])cc1
3.29999995231628	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCCc2no[nH+]c21,O=C([O-])[C@@H]1CCCc2[nH+]onc21,O=C(O)[C@@H]1CCCc2nonc21	O=C([O-])[C@@H]1CCCc2nonc21,O=C(O)[C-]1CCCc2nonc21	mol35991	O=C(O)C1CCCc2nonc21
4.03999996185303	QSARToolbox	0	-1	O=C([O-])[C@@H]1CCc2[nH+]onc2C1,O=C(O)[C@@H]1CCc2nonc2C1,O=C([O-])[C@@H]1CCc2no[nH+]c2C1	O=C([O-])[C@@H]1CCc2nonc2C1	mol35992	O=C(O)C1CCc2nonc2C1
1.20000004768372	QSARToolbox	1	0	O=C(O)[C@@H]1CSc2c(O)ccc[n+]21	O=C(O)[C-]1CSc2c(O)ccc[n+]21,O=C(O)[C@@H]1CSc2c([O-])ccc[n+]21,O=C([O-])[C@@H]1CSc2c(O)ccc[n+]21	mol35993	O=C(O)C1CSc2c(O)ccc[n+]21
4.59999990463257	QSARToolbox	1	0	OC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CN1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	mol35994	O=C(O)C1Cc2c([nH]c3ccccc23)CN1
1.19000005722046	QSARToolbox	0	-1	O=C(O)C1=CC(=O)C(=O)[C@H](C(=O)O)O1	O=C(O)C1=CC(=O)C(=O)[C@H](C(=O)[O-])O1,O=C(O)c1cc(=O)c(=O)[c-](C(=O)O)o1,O=C([O-])C1=CC(=O)C(=O)[C@H](C(=O)O)O1	mol35995	O=C(O)C1=CC(=O)C(=O)C(C(=O)O)O1
10.8100004196167	QSARToolbox	-2	-3	O=C([O-])c1cc(=O)c(=O)[c-](C(=O)O)o1,O=C([O-])C1=CC(=O)C(=O)[C@H](C(=O)[O-])O1,O=C(O)c1cc(=O)c(=O)[c-](C(=O)[O-])o1	O=C([O-])c1cc(=O)c(=O)[c-](C(=O)[O-])o1	mol35995	O=C(O)C1=CC(=O)C(=O)C(C(=O)O)O1
5.42999982833862	QSARToolbox	-4	-5	O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O	O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C-]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCC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5.71000003814697	QSARToolbox	-2	-3	O=C(O)CC(C(=O)[O-])C(=O)[O-],O=C([O-])C[C-](C(=O)O)C(=O)O,O=C([O-])CC(C(=O)[O-])C(=O)O,O=C(O)C[C-](C(=O)[O-])C(=O)O	O=C([O-])CC(C(=O)[O-])C(=O)[O-],O=C(O)C[C-](C(=O)[O-])C(=O)[O-],O=C([O-])C[C-](C(=O)[O-])C(=O)O	mol36001	O=C(O)CC(C(=O)O)C(=O)O
11.4399995803833	QSARToolbox	-5	-6	O=C(O)C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])O,O=C(O)C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])O)P(=O)([O-])O,O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)(O)O,O=C(O)C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])[O-]	O=C(O)C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)[O-])C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)O)[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=C([O-])C[C@H](C(=O)[O-])[C-](P(=O)([O-])[O-])P(=O)([O-])O	mol36002	O=C(O)CC(C(=O)O)C(P(=O)(O)O)P(=O)(O)O
1.94000005722046	QSARToolbox	0	-1	O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)S,O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(O)=[OH+])C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C(O)C[C@@H](C(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)[C@H](CC(O)=[OH+])N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-]	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(S)=[SH+],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(O)=[OH+])C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(O)=[OH+])C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(=S)S,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)O)C(=S)[S-],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)[S-])[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+],O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(S)=[SH+])[C@@H](CC(=O)O)C(=O)[O-])C(S)=[SH+],O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)O)N(CCN(C(S)=[SH+])[C@@H](CC(=O)[O-])C(=O)O)C(=S)S,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(S)=[SH+]	mol36003	O=C(O)CC(C(=O)O)N(CCN(C(=S)S)C(CC(=O)O)C(=O)O)C(=S)S
7.92000007629395	QSARToolbox	-1	-2	O=C([O-])C[C@H]([NH+]=Cc1ccccc1O)C(=O)[O-],O=C(O)C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C(O)C[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C([O-])C[C@H](N=Cc1ccccc1O)C(=O)O,O=C(O)C[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)O	O=C([O-])C[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)C[C@H](N=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])C[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])C[C@H](N=Cc1ccccc1[O-])C(=O)O	mol36004	O=C(O)CC(N=Cc1ccccc1O)C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	O=C([O-])C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]	mol36005	O=C(O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
5.19000005722046	QSARToolbox	-1	-2	O=C(O)CC([O-])(CC(=O)O)C(=O)Nc1ccccc1,O=C(O)CC(O)(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC(O)(CC(=O)O)C(=O)Nc1ccccc1	O=C(O)CC([O-])(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC(O)(CC(=O)[O-])C(=O)Nc1ccccc1,O=C([O-])CC(O)(CC(=O)O)C(=O)[N-]c1ccccc1,O=C([O-])CC([O-])(CC(=O)O)C(=O)Nc1ccccc1	mol36006	O=C(O)CC(O)(CC(=O)O)C(=O)Nc1ccccc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)CC(O)(O)C(F)(F)F	O=C([O-])CC(O)(O)C(F)(F)F,O=C(O)CC([O-])(O)C(F)(F)F	mol36007	O=C(O)CC(O)(O)C(F)(F)F
2.75	QSARToolbox	0	-1	O=C(O)C[C@@H](Oc1ccccc1)C(=O)O	O=C([O-])C[C@@H](Oc1ccccc1)C(=O)O,O=C(O)C[C-](Oc1ccccc1)C(=O)O,O=C(O)C[C@@H](Oc1ccccc1)C(=O)[O-]	mol36008	O=C(O)CC(Oc1ccccc1)C(=O)O
4.19000005722046	QSARToolbox	1	0	C/C(=C(/[S-])CCO)N(C=[OH+])Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+]	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N
7.30000019073486	QSARToolbox	1	0	C/C(=C(/[S-])CCO)N(C=[OH+])Cc1c[nH+]c(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/S)CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)[nH+]c1N,C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1[NH3+],C/C(=C(/S)CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)[nH+]c1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)[nH+]c1N,C/C(=C(/S)CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1[NH3+]	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1c[nH+]c(C)nc1N,C/C(=C(/[S-])CCO)N(C=[OH+])Cc1cnc(C)nc1N,C/C(=C(/[S-])CC[OH2+])N(C=O)Cc1cnc(C)nc1N,C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)nc1[NH3+],C/C(=C(/[S-])CCO)N(C=O)Cc1cnc(C)[nH+]c1N	mol36009	C/C(=C(/S)CCO)N(C=O)Cc1cnc(C)nc1N
5.65000009536743	QSARToolbox	1	0	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1c[nH+]c(C)nc1N,C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+],C=CCSS/C(CCO)=C(/C)N(C=[OH+])Cc1cnc(C)nc1N,C=CCSS/C(CC[OH2+])=C(/C)N(C=O)Cc1cnc(C)nc1N,C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)[nH+]c1N	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N	mol36010	C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N
5.0	QSARToolbox	1	0	CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)[nH+]c1N,CC1=C(CC[OH2+])S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)[nH+]c1N	CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N
4.28999996185303	QSARToolbox	1	0	CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)[nH+]c1N,CC1=C(CC[OH2+])S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)[NH+]1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H](O)N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1[NH3+],CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)[nH+]c1N	CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)[nH+]c1N,CC1=C(CCO)S[C@H]([O-])N1Cc1c[nH+]c(C)nc1N,CC1=C(CCO)S[C@H]([O-])N1Cc1cnc(C)nc1[NH3+],CC1=C(CCO)S[C@H](O)N1Cc1cnc(C)nc1N,CC1=C(CCO)S[C@H]([O-])[NH+]1Cc1cnc(C)nc1N	mol36011	CC1=C(CCO)SC(O)N1Cc1cnc(C)nc1N
8.0	QSARToolbox	1	0	Cc1ncc(CN2CCCCC2)c([NH3+])n1,Cc1ncc(CN2CCCCC2)c(N)[nH+]1,Cc1nc(N)c(CN2CCCCC2)c[nH+]1,Cc1ncc(C[NH+]2CCCCC2)c(N)n1	Cc1ncc(CN2CCCCC2)c(N)n1	mol36012	Cc1ncc(CN2CCCCC2)c(N)n1
6.30000019073486	QSARToolbox	1	0	Cc1ncc(CNc2ccccc2)c([NH3+])n1,Cc1ncc(CNc2ccccc2)c(N)[nH+]1,Cc1ncc(C[NH2+]c2ccccc2)c(N)n1,Cc1nc(N)c(CNc2ccccc2)c[nH+]1	Cc1ncc(CNc2ccccc2)c(N)n1	mol36013	Cc1ncc(CNc2ccccc2)c(N)n1
2.45000004768372	QSARToolbox	2	1	Cc1ncc(C[OH2+])c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(C[OH2+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(CO)c(/C=N/NC(=[OH+])c2cc[nH+]cc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O	Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(CO)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1ncc(CO)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(C[OH2+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(CO)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	mol36014	Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O
11.5799999237061	QSARToolbox	-2	-3	C=CC[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-],C=CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,C=CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,C=CCNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C=CCNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O	C=CCNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C=CC[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,C=CC[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-]	mol36015	C=CCNC(=S)N/N=C/c1c(CO)cnc(C)c1O
11.5500001907349	QSARToolbox	-2	-3	Cc1ncc(C[O-])c(/C=N/NC(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)Nc2ccccc2)c1O,Cc1ncc(CO)c(/C=N/NC(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/NC(=S)[N-]c2ccccc2)c1O,Cc1ncc(CO)c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1O	Cc1ncc(CO)c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)Nc2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/NC(=S)[N-]c2ccccc2)c1[O-],Cc1ncc(C[O-])c(/C=N/[N-]C(=S)[N-]c2ccccc2)c1O	mol36016	Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccccc2)c1O
7.94000005722046	QSARToolbox	0	-1	Cc1ncc(CO)c(/C=[NH+]/NC(N)=S)c1[O-],Cc1ncc(CO)c(/C=N/NC(N)=S)c1O,Cc1ncc(CO)c(/C=N/NC(N)=[SH+])c1[O-],Cc1ncc(C[O-])c(/C=N/NC(N)=[SH+])c1O,Cc1[nH+]cc(CO)c(/C=N/NC(N)=S)c1[O-]	Cc1ncc(C[O-])c(/C=N/NC(N)=[SH+])c1[O-],Cc1ncc(CO)c(/C=N/NC([NH-])=S)c1O,Cc1ncc(CO)c(/C=N/NC(N)=S)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(N)=S)c1O,Cc1ncc(C[O-])c(/C=N/NC(N)=S)c1O	mol36017	Cc1ncc(CO)c(/C=N/NC(N)=S)c1O
2.61999988555908	QSARToolbox	2	1	Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2ccccn2)c1O,Cc1[nH+]cc(C[OH2+])c(/C=N/Nc2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1[O-],Cc1ncc(C[OH2+])c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1O,Cc1ncc(C[OH2+])c(/C=N/[NH2+]c2ccccn2)c1O,Cc1ncc(C[OH2+])c(/C=[NH+]/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1[O-]	Cc1ncc(CO)c(/C=N/Nc2cccc[nH+]2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=N/[NH2+]c2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2ccccn2)c1O,Cc1[nH+]cc(CO)c(/C=N/Nc2cccc[nH+]2)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[NH2+]c2ccccn2)c1[O-],Cc1[nH+]cc(CO)c(/C=[NH+]/Nc2ccccn2)c1[O-],Cc1ncc(C[OH2+])c(/C=N/Nc2ccccn2)c1O,Cc1ncc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c1[O-],Cc1ncc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c1[O-]	mol36018	Cc1ncc(CO)c(/C=N/Nc2ccccn2)c1O
5.92999982833862	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1O,Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#N)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C-](O)C#N)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C@H]([O-])C#N)c1O	Cc1ncc(COP(=O)([O-])O)c([C-](O)C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C-]([O-])C#N)c1O,Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1O,Cc1ncc(COP(=O)([O-])[O-])c([C@H](O)C#[NH+])c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H](O)C#N)c1[O-],Cc1ncc(COP(=O)(O)O)c([C-](O)C#N)c1[O-],Cc1ncc(COP(=O)([O-])O)c([C@H]([O-])C#N)c1O,Cc1ncc(COP(=O)(O)O)c([C@H]([O-])C#N)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c([C@H](O)C#N)c1[O-]	mol36019	Cc1ncc(COP(=O)(O)O)c(C(O)C#N)c1O
5.46000003814697	QSARToolbox	-1	-2	Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=[NH+]CC(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCC(=O)O)c1[O-]	mol36020	Cc1ncc(COP(=O)(O)O)c(C=NCC(=O)O)c1O
5.69000005722046	QSARToolbox	-1	-2	Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=[NH+]CCCCCC(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C=NCCCCCC(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C=[NH+]CCCCCC(=O)O)c1[O-]	mol36021	Cc1ncc(COP(=O)(O)O)c(C=NCCCCCC(=O)O)c1O
2.75	QSARToolbox	1	0	Cc1ncc(COP(O)(O)=[OH+])c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=[OH+])c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/NC(=O)c2ccncc2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2ccncc2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/NC(=O)c2cc[nH+]cc2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/NC(=O)c2cc[nH+]cc2)c1O	mol36022	Cc1ncc(COP(=O)(O)O)c(/C=N/NC(=O)c2ccncc2)c1O
5.84999990463257	QSARToolbox	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c([O-])c2)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](Cc2ccc([O-])c(O)c2)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)[O-])c1[O-]	mol36023	Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](Cc2ccc(O)c(O)c2)C(=O)O)c1O
0.221848994493484	QSARToolbox	3	2	Cc1nc(N)c(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c([NH3+])n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1nc(N)c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CC[OH2+])c2C)c(N)n1,Cc1nc(N)c(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@]([OH2+])(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1	Cc1ncc(C[n+]2c([C@]([OH2+])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1[nH+]cc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1nc([NH3+])c(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1[nH+]cc(C[n+]2c([C@]([O-])(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c([NH3+])n1,Cc1ncc(C[n+]2c([C@](O)(C(O)=[OH+])c3ccccc3)sc(CCO)c2C)c(N)n1,Cc1ncc(C[n+]2c([C@](O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c([NH3+])[nH+]1,Cc1nc(N)c(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CCO)c2C)c(N)[nH+]1,Cc1ncc(C[n+]2c([C@](O)(C(=O)O)c3ccccc3)sc(CC[OH2+])c2C)c(N)n1	mol36024	Cc1ncc(C[n+]2c(C(O)(C(=O)[O-])c3ccccc3)sc(CCO)c2C)c(N)n1
1.03999996185303	QSARToolbox	2	1	Cc1nn(-c2ccccc2)c(N)c1[NH+]=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c([NH3+])c1N=Nc1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1[NH+]=Nc1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1[NH+]=Nc1ccc([N+](=O)[O-])cc1	Cc1nn(-c2ccccc2)c(N)c1N=[NH+]c1ccc([N+](=O)[O-])cc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=Nc1ccc([N+](=O)[O-])cc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1	mol36025	Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1
1.83000004291534	QSARToolbox	2	1	Cc1nn(-c2ccccc2)c(N)c1[NH+]=[NH+]c1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=[NH+]c1ccccc1,Cc1[nH+]n(-c2ccccc2)c(N)c1N=[NH+]c1ccccc1,Cc1[nH+]n(-c2ccccc2)c([NH3+])c1N=Nc1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1[NH+]=Nc1ccccc1,Cc1[nH+]n(-c2ccccc2)c(N)c1[NH+]=Nc1ccccc1	Cc1[nH+]n(-c2ccccc2)c(N)c1N=Nc1ccccc1,Cc1nn(-c2ccccc2)c(N)c1N=[NH+]c1ccccc1,Cc1nn(-c2ccccc2)c([NH3+])c1N=Nc1ccccc1	mol36026	Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
6.5	QSARToolbox	1	0	Cc1[nH+]nc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl,Cc1nnc(C[NH3+])n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl,Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=[OH+])c1ccccc1Cl,Cc1n[nH+]c(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl	Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl	mol36027	Cc1nnc(CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
5.71999979019165	QSARToolbox	0	-1	Cc1n[nH+]c(N=Nc2ccc(O)cc2[O-])s1,Cc1[nH+]nc([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc(O)cc2[O-])s1,Cc1nnc(N=[NH+]c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(N=Nc2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc([O-])cc2O)s1,Cc1nnc([NH+]=[NH+]c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=Nc2ccc([O-])cc2O)s1,Cc1[nH+]nc(N=Nc2ccc(O)cc2[O-])s1,Cc1n[nH+]c([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(N=Nc2ccc([O-])cc2O)s1,Cc1n[nH+]c(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1nnc(N=Nc2ccc(O)cc2O)s1,Cc1nnc(N=[NH+]c2ccc([O-])cc2O)s1	Cc1nnc(N=Nc2ccc(O)cc2[O-])s1,Cc1n[nH+]c(N=Nc2ccc([O-])cc2[O-])s1,Cc1nnc(N=Nc2ccc([O-])cc2O)s1,Cc1nnc(N=[NH+]c2ccc([O-])cc2[O-])s1,Cc1nnc([NH+]=Nc2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(N=Nc2ccc([O-])cc2[O-])s1	mol36028	Cc1nnc(N=Nc2ccc(O)cc2O)s1
2.90000009536743	QSARToolbox	1	0	Cc1n[nH+]n(-c2ccccc2)n1,Cc1nn(-c2ccccc2)n[nH+]1,Cc1nnn(-c2ccccc2)[nH+]1	Cc1nnn(-c2ccccc2)n1	mol36029	Cc1nnn(-c2ccccc2)n1
9.32999992370606	QSARToolbox	0	-1	O=C(Cl)c1cc(C(=O)Cl)[nH]n1	O=C(Cl)c1cc(C(=O)Cl)[n-]n1	mol36031	O=C(Cl)c1cc(C(=O)Cl)[nH]n1
9.80000019073486	QSARToolbox	0	-1	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	O=C([N-]C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	mol27359	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
9.8	AttenGpKa training set	0	-1	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	O=C([N-]C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1	mol27359	O=C(NC(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
9.10000038146973	QSARToolbox	0	-1	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl	O=C([N-]C(=O)c1ccccc1)OCC(Cl)(Cl)Cl	mol27332	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
9.1	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl	O=C([N-]C(=O)c1ccccc1)OCC(Cl)(Cl)Cl	mol27332	O=C(NC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
6.30000019073486	QSARToolbox	0	-1	O=C(CCl)NBr	O=C(CCl)[N-]Br,O=C([CH-]Cl)NBr	mol36032	O=C(CCl)NBr
8.81999969482422	QSARToolbox	1	0	CCOc1ccccc1NC(=O)OCC[NH+](CC)CC,CCOc1ccccc1NC(=[OH+])OCCN(CC)CC	CCOc1ccccc1NC(=O)OCCN(CC)CC	mol36034	CCOc1ccccc1NC(=O)OCCN(CC)CC
5.21000003814697	QSARToolbox	1	0	CCOc1nc2nccn2c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,CCOc1nc2[nH+]ccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1[nH+]c2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol36035	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
9.26000022888184	QSARToolbox	0	-1	CCP(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O	C[CH-]P(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O,[CH2-]C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(CC)CC,CCP(=O)(CC)C(=N[N-]c1ccc([N+](=O)[O-])cc1)C(C)=O	mol36036	CCP(=O)(CC)C(=NNc1ccc([N+](=O)[O-])cc1)C(C)=O
8.27999973297119	QSARToolbox	0	-1	CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1	C[CH-]P(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1,CCP(=O)(CC)C(C=O)=N[N-]c1ccc([N+](=O)[O-])cc1	mol36037	CCP(=O)(CC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1
6.3600001335144	QSARToolbox	1	0	CCP(=O)(CC)NP(=[OH+])(CC)CC	CCP(=O)(CC)NP(=O)(CC)CC	mol10822	CCP(=O)(CC)NP(=O)(CC)CC
9.5	QSARToolbox	0	-1	CCP(=S)(CC)C([S-])=N[NH+](C)C,CCP(=S)(CC)C(S)=NN(C)C	CCP(=S)(CC)C([S-])=NN(C)C	mol36038	CCP(=S)(CC)C(S)=NN(C)C
4.90000009536743	QSARToolbox	1	0	CCS[C@H]1[C@H]([OH2+])[C@H]2CC(=O)C[C@@H]1N2C,CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C,CCS[C@H]1[C@H](O)[C@H]2CC(=[OH+])C[C@@H]1N2C	CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C	mol36039	CCSC1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C
2.02999997138977	QSARToolbox	0	-1	CCS[P@](=O)(O)CC	C[CH-][P@@](=O)(O)SCC	mol36040	CCSP(=O)(O)CC
5.90000009536743	QSARToolbox	-1	-2	""	""	mol36041	CCSP(=O)(O)O
5.05000019073486	QSARToolbox	1	0	CCSSc1[nH]cc[nH+]1	CCSSc1ncc[nH]1	mol36042	CCSSc1ncc[nH]1
7.51000022888184	QSARToolbox	1	0	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c([O-])cccc2C3=O)[C@H]1C(=O)OC,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2[O-])C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC	mol36043	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
6.57000017166138	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])N[C@@H](CC(N)=O)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=[OH+])C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(O)=[OH+],CC[C@H](C)[C@H](NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	mol36044	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)O
3.65000009536743	QSARToolbox	1	0	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol36045	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
1.89999997615814	QSARToolbox	2	1	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol36046	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2OC)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
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8.35999965667725	QSARToolbox	1	0	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36056	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
7.44999980926514	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CCC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36057	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
5.6100001335144	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+](C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+](C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(C)CC[NH+](C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36058	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.18000030517578	QSARToolbox	2	1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC[NH+]2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mol36059	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
8.35999965667725	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	mol36060	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O
8.76000022888184	QSARToolbox	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O	mol36061	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O
11.3500003814697	QSARToolbox	0	-1	CC[N+](C)(CC)CC(=NO)C(C)=N[O-],CC[N+](C)(CC)CC(=N[O-])C(C)=NO	CC[N+](C)(CC)CC(=N[O-])C(C)=N[O-]	mol36062	CC[N+](C)(CC)CC(=NO)C(C)=NO
9.10000038146973	QSARToolbox	0	-1	CC[N+](C)(CC)CC(=NO)C(C)=N[O-],CC[N+](C)(CC)CC(=N[O-])C(C)=NO	CC[N+](C)(CC)CC(=N[O-])C(C)=N[O-]	mol36062	CC[N+](C)(CC)CC(=NO)C(C)=NO
3.20000004768372	QSARToolbox	0	-1	CC/C(=C/C(=O)NC)C(=O)O	CC/C(=C/C(=O)NC)C(=O)[O-],CC/C(=C/C(=O)[N-]C)C(=O)O	mol36064	CC/C(=C/C(=O)NC)C(=O)O
5.15000009536743	QSARToolbox	0	-1	CC/C(C)=C\C(=O)O	CC/C(C)=C\C(=O)[O-]	mol22211	CC/C(C)=C\C(=O)O
5.15	AttenGpKa training set	0	-1	CC/C(C)=C\C(=O)O	CC/C(C)=C\C(=O)[O-]	mol22211	CC/C(C)=C\C(=O)O
5.1399998664856	QSARToolbox	0	-1	CC/C(C)=C/C(=O)O	CC/C(C)=C/C(=O)[O-]	mol22210	CC/C(C)=C/C(=O)O
5.13	AttenGpKa training set	0	-1	CC/C(C)=C/C(=O)O	CC/C(C)=C/C(=O)[O-]	mol22210	CC/C(C)=C/C(=O)O
12.0600004196167	QSARToolbox	-1	-2	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)NC1=O	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol29611	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
8.0	AttenGpKa training set	0	-1	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O	CC/C=C(\C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol29611	CC/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
9.5	QSARToolbox	-1	-2	CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c([O-])cc2O)c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c([O-])cc1O,CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2O)c([O-])cc1[O-],CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c(O)cc1[O-]	CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c(O)cc2[O-])c([O-])cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1O,CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c([O-])cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2[O-])c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c([O-])cc2O)c(O)cc1[O-],CCc1cc([C-](c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1[O-],CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2[O-])c([O-])cc1O,CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c([O-])cc2O)c([O-])cc1[O-]	mol36066	CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1O
8.35000038146973	QSARToolbox	-1	-2	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1O,CCc1cc(/[NH+]=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-],CCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1[O-],CCc1cc(/N=[NH+]/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)ccc1[O-]	mol36067	CCc1cc(/N=N/c2cccc3c(S(=O)(=O)O)cccc23)ccc1O
4.11999988555908	QSARToolbox	1	0	CCc1cc2c(ccc3[nH+]cccc32)[nH]1	CCc1cc2c(ccc3ncccc32)[nH]1	mol36068	CCc1cc2c(ccc3ncccc32)[nH]1
3.69000005722046	QSARToolbox	2	1	CCc1ccc([C@@H]2CCC[NH+]2C)c[nH+]1	CCc1ccc([C@@H]2CCCN2C)c[nH+]1,CCc1ccc([C@@H]2CCC[NH+]2C)cn1	mol36069	CCc1ccc([C@@H]2CCCN2C)cn1
12.25	QSARToolbox	0	-1	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)[N-]2	mol36070	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
3.41000008583069	QSARToolbox	1	0	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=[OH+])N2,CCc1ccc2c(c1)C(c1ccccc1F)=[NH+]CC(=O)N2	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2	mol36070	CCc1ccc2c(c1)C(c1ccccc1F)=NCC(=O)N2
11.4499998092651	QSARToolbox	0	-1	CN(/N=C/c1ccccc1)C(=N)N[N+](=O)[O-]	CN(/N=C/c1ccccc1)C(=[N-])N[N+](=O)[O-],CN(/N=C/c1ccccc1)C(=N)[N-][N+](=O)[O-]	mol36072	CN(/N=C/c1ccccc1)C(=N)N[N+](=O)[O-]
5.55000019073486	QSARToolbox	0	-1	CN(C(=O)c1ccccc1[O-])c1n[nH+]n[nH]1,CN(C(=O)c1ccccc1O)c1nnn[nH]1,CN(C(=O)c1ccccc1[O-])c1[nH]nn[nH+]1,CN(C(=O)c1ccccc1[O-])c1nn[nH+][nH]1	CN(C(=O)c1ccccc1[O-])c1nnn[nH]1,CN(C(=O)c1ccccc1O)c1nnn[n-]1	mol36073	CN(C(=O)c1ccccc1O)c1nnn[nH]1
11.7700004577637	QSARToolbox	1	0	CN(C)C(=[NH+]c1ccccc1)N(C)C	CN(C)C(=Nc1ccccc1)N(C)C	mol28049	CN(C)C(=Nc1ccccc1)N(C)C
11.975	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1)N(C)C	CN(C)C(=Nc1ccccc1)N(C)C	mol28049	CN(C)C(=Nc1ccccc1)N(C)C
7.15000009536743	QSARToolbox	2	1	CN(C)C(=O)CN1CCC[NH+](CC(=O)N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=[OH+])N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=[OH+])N(C)C)CCCN(CC(=[OH+])N(C)C)CCC1	CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCCN(CC(=[OH+])N(C)C)CCC1	mol36074	CN(C)C(=O)CN1CCCN(CC(=O)N(C)C)CCCN(CC(=O)N(C)C)CCC1
6.09999990463257	QSARToolbox	3	2	CN(C)C(=O)C[NH+]1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCC[NH2+]CCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=[OH+])CN1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=[OH+])CN1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1	CN(C)C(=O)CN1CCC[NH2+]CCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCCNCCC[NH+](CC(=[OH+])N(C)C)CCC1,CN(C)C(=[OH+])CN1CCCNCCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCC[NH+](CC(=O)N(C)C)CCC1,CN(C)C(=O)C[NH+]1CCCNCCCN(CC(=[OH+])N(C)C)CCC1,CN(C)C(=O)CN1CCC[NH2+]CCC[NH+](CC(=O)N(C)C)CCC1	mol36075	CN(C)C(=O)CN1CCCNCCCN(CC(=O)N(C)C)CCC1
3.25	QSARToolbox	4	3	CN(C)C(=O)CN1CC[NH+](CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=[OH+])CN1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1	CN(C)C(=O)CN1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=O)N(C)C)CC1,CN(C)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)C)CC[NH+](CC(=O)N(C)C)CC1,CN(C)C(=[OH+])CN1CCN(CC(=[OH+])N(C)C)CCN(CC(=[OH+])N(C)C)CC1,CN(C)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)C)CCN(CC(=[OH+])N(C)C)CC1,CN(C)C(=O)CN1CCN(CC(=[OH+])N(C)C)CC[NH+](CC(=[OH+])N(C)C)CC1	mol36076	CN(C)C(=O)CN1CCN(CC(=O)N(C)C)CCN(CC(=O)N(C)C)CC1
3.41000008583069	QSARToolbox	1	0	CN(C)C(=O)NS(=O)(=O)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=[OH+])c3cccc(F)c3)cc21,CN(C)C(=[OH+])NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21,CN(C)C(=O)NS(=O)(=O)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21	mol36078	CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3)cc21
3.09999990463257	QSARToolbox	-5	-6	""	""	mol36079	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)cc(C(=O)NCCN(CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)CCNC(=O)c3cc(S(=O)(=O)O)cc(-c4cc(S(=O)(=O)O)cc(C(=O)N(C)C)c4O)c3O)c2O)c1O
6.30000019073486	QSARToolbox	0	-1	CN(C)C(=O)c1cccc(-c2ccccc2O)c1O	CN(C)C(=O)c1cccc(-c2ccccc2O)c1[O-],CN(C)C(=O)c1cccc(-c2ccccc2[O-])c1O	mol36080	CN(C)C(=O)c1cccc(-c2ccccc2O)c1O
11.1599998474121	QSARToolbox	-2	-3	Cc1ncc(C[O-])c(/C=N/[N-]C(=S)N(C)C)c1O,Cc1ncc(C[O-])c(/C=N/NC(=S)N(C)C)c1[O-],Cc1ncc(CO)c(/C=N/[N-]C(=S)N(C)C)c1[O-]	Cc1ncc(C[O-])c(/C=N/[N-]C(=S)N(C)C)c1[O-]	mol36081	Cc1ncc(CO)c(/C=N/NC(=S)N(C)C)c1O
5.59000015258789	QSARToolbox	2	1	C[NH+](C)C(C)(C)C[NH3+]	CN(C)C(C)(C)C[NH3+],C[NH+](C)C(C)(C)CN	mol36082	CN(C)C(C)(C)CN
5.73999977111816	QSARToolbox	0	-1	CN(C)C(C)(C)P(=O)(O)O,C[NH+](C)C(C)(C)P(=O)([O-])O	C[NH+](C)C(C)(C)P(=O)([O-])[O-],CN(C)C(C)(C)P(=O)([O-])O	mol36083	CN(C)C(C)(C)P(=O)(O)O
4.48999977111816	QSARToolbox	1	0	CN(C)C(=[OH+])OCC[C@@H](N(C)C)C(F)(F)F,CN(C)C(=O)OCC[C@@H]([NH+](C)C)C(F)(F)F	CN(C)C(=O)OCC[C@@H](N(C)C)C(F)(F)F	mol36084	CN(C)C(=O)OCCC(N(C)C)C(F)(F)F
5.90000009536743	QSARToolbox	1	0	Clc1c2ccccc2c(C[NH+]2CCOCC2)c2ccccc12	Clc1c2ccccc2c(CN2CCOCC2)c2ccccc12	mol36087	Clc1c2ccccc2c(CN2CCOCC2)c2ccccc12
2.40000009536743	QSARToolbox	1	0	Clc1c2ccccc2c(C[NH2+]c2ccccc2)c2ccccc12	Clc1c2ccccc2c(CNc2ccccc2)c2ccccc12	mol36088	Clc1c2ccccc2c(CNc2ccccc2)c2ccccc12
4.78399991989136	QSARToolbox	0	-1	Clc1cc(Cl)c(Nc2nnn[nH]2)cc1Cl	Clc1cc(Cl)c(Nc2nnn[n-]2)cc1Cl,Clc1cc(Cl)c([N-]c2nnn[nH]2)cc1Cl	mol36089	Clc1cc(Cl)c(Nc2nnn[nH]2)cc1Cl
4.1399998664856	QSARToolbox	0	-1	O=C(O)Cc1ccc([C@H](CC(=O)O)c2ccccc2)cc1	O=C(O)[CH-]c1ccc([C@H](CC(=O)O)c2ccccc2)cc1,O=C([O-])Cc1ccc([C@H](CC(=O)O)c2ccccc2)cc1,O=C([O-])C[C@H](c1ccccc1)c1ccc(CC(=O)O)cc1	mol36090	O=C(O)Cc1ccc(C(CC(=O)O)c2ccccc2)cc1
4.03999996185303	QSARToolbox	0	-1	O=C(O)CC=C(Cl)Cl	O=C([O-])CC=C(Cl)Cl	mol22321	O=C(O)CC=C(Cl)Cl
4.04	AttenGpKa training set	0	-1	O=C(O)CC=C(Cl)Cl	O=C([O-])CC=C(Cl)Cl	mol22321	O=C(O)CC=C(Cl)Cl
3.59999990463257	QSARToolbox	0	-1	O=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1	O=C(O)CCC(=O)Oc1ccc(C(=O)[O-])cc1,O=C([O-])CCC(=O)Oc1ccc(C(=O)O)cc1	mol36091	O=C(O)CCC(=O)Oc1ccc(C(=O)O)cc1
7.78999996185303	QSARToolbox	-1	-2	O=C([O-])CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H](N=Cc1ccccc1O)C(=O)O,O=C(O)CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H]([NH+]=Cc1ccccc1O)C(=O)[O-]	O=C([O-])CC[C@H](N=Cc1ccccc1[O-])C(=O)O,O=C([O-])CC[C@H]([NH+]=Cc1ccccc1[O-])C(=O)[O-],O=C([O-])CC[C@H](N=Cc1ccccc1O)C(=O)[O-],O=C(O)CC[C@H](N=Cc1ccccc1[O-])C(=O)[O-]	mol36092	O=C(O)CCC(N=Cc1ccccc1O)C(=O)O
3.67000007629395	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C(O)CC[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C([O-])CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	mol36093	O=C(O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
4.01999998092651	QSARToolbox	0	-1	O=C(O)CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O	O=C([O-])CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-]	mol36094	O=C(O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O
4.57000017166138	QSARToolbox	0	-1	O=C(O)CCC=C(Cl)Cl	O=C([O-])CCC=C(Cl)Cl	mol22365	O=C(O)CCC=C(Cl)Cl
4.57	AttenGpKa training set	0	-1	O=C(O)CCC=C(Cl)Cl	O=C([O-])CCC=C(Cl)Cl	mol22365	O=C(O)CCC=C(Cl)Cl
4.30000019073486	QSARToolbox	0	-1	O=C(O)CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	O=C([O-])CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]	mol36095	O=C(O)CCCC(=O)Oc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
4.51999998092651	QSARToolbox	0	-1	O=C(O)CCCC(Cl)(Cl)Cl	O=C([O-])CCCC(Cl)(Cl)Cl	mol22461	O=C(O)CCCC(Cl)(Cl)Cl
4.52	AttenGpKa training set	0	-1	O=C(O)CCCC(Cl)(Cl)Cl	O=C([O-])CCCC(Cl)(Cl)Cl	mol22461	O=C(O)CCCC(Cl)(Cl)Cl
4.09000015258789	QSARToolbox	0	-1	O=C(O)CCCCCC[C@H](C(=O)O)c1ccccc1	O=C([O-])CCCCCC[C@H](C(=O)O)c1ccccc1,O=C(O)CCCCCC[C@H](C(=O)[O-])c1ccccc1,O=C(O)CCCCCC[C-](C(=O)O)c1ccccc1	mol36096	O=C(O)CCCCCCC(C(=O)O)c1ccccc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)CCCCCCC[C@H](C(=O)O)c1ccccc1	O=C(O)CCCCCCC[C-](C(=O)O)c1ccccc1,O=C([O-])CCCCCCC[C@H](C(=O)O)c1ccccc1,O=C(O)CCCCCCC[C@H](C(=O)[O-])c1ccccc1	mol36097	O=C(O)CCCCCCCC(C(=O)O)c1ccccc1
1.75999999046326	QSARToolbox	0	-1	O=C(O)CCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=C([O-])CCCCC[NH+](CP(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O	O=C(O)CCCCCN(CP(=O)([O-])O)CP(=O)(O)O,O=C([O-])CCCCCN(CP(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCCN([CH-]P(=O)(O)O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])O)CP(=O)([O-])O,O=C([O-])CCCCC[NH+](CP(=O)([O-])O)CP(=O)(O)O,O=C(O)CCCCC[NH+](CP(=O)([O-])[O-])CP(=O)(O)O	mol36098	O=C(O)CCCCCN(CP(=O)(O)O)CP(=O)(O)O
8.46000003814697	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccc(Br)cc1,O=C([O-])CCCCCNS(=O)(=O)c1ccc(Br)cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc(Br)cc1	mol36099	O=C(O)CCCCCNS(=O)(=O)c1ccc(Br)cc1
8.46000003814697	QSARToolbox	-1	-2	O=C([O-])CCCCCNS(=O)(=O)c1ccc(Cl)cc1,O=C(O)CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	mol36100	O=C(O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1
8.42000007629395	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1,O=C([O-])CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol36101	O=C(O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
8.39999961853027	QSARToolbox	-1	-2	O=C(O)CCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-],O=C([O-])CCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	O=C([O-])CCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	mol36102	O=C(O)CCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
5.09999990463257	QSARToolbox	0	-1	O=C(O)CCCCC[C@H]1NC(=O)CS1	O=C([O-])CCCCC[C@H]1NC(=O)CS1,O=C(O)CCCCC[C@H]1[N-]C(=O)CS1	mol36103	O=C(O)CCCCC[C@H]1NC(=O)CS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@H]1CCSS1	O=C([O-])CCCC[C@H]1CCSS1	mol36104	O=C(O)CCCC[C@H]1CCSS1
4.59999990463257	QSARToolbox	0	-1	O=C(O)CCCOC(=O)CCCCl	O=C([O-])CCCOC(=O)CCCCl	mol36105	O=C(O)CCCOC(=O)CCCCl
4.46999979019165	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol36106	O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1
3.25	QSARToolbox	0	-1	O=C([O-])C[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC(=O)O,O=C(O)CCN(CCC(=O)O)CC(=O)O	O=C([O-])CCN(CCC(=O)O)CC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC(=O)O)CCC(=O)O	mol36107	O=C(O)CCN(CCC(=O)O)CC(=O)O
10.3199996948242	QSARToolbox	-2	-3	O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc([O-])cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc([O-])cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
7.55000019073486	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc([O-])cc1,O=C(O)CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CCN(CCC(=O)O)c1ccc(O)cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc(O)cc1,O=C([O-])CCN(CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc([O-])cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
2.94000005722046	QSARToolbox	1	0	O=C(O)CC[NH+](CCC(=O)O)c1ccc(O)cc1,O=C(O)CCN(CCC(O)=[OH+])c1ccc(O)cc1	O=C(O)CC[NH+](CCC(=O)O)c1ccc([O-])cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc(O)cc1,O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1	mol36108	O=C(O)CCN(CCC(=O)O)c1ccc(O)cc1
11.0	QSARToolbox	-2	-3	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O,O=C([O-])CCN(CCC(=O)O)c1ccccc1[O-]	O=C([O-])CCN(CCC(=O)[O-])c1ccccc1[O-]	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
7.13000011444092	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1[O-],O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1[O-],O=C([O-])CCN(CCC(=O)O)c1ccccc1O	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O,O=C([O-])CCN(CCC(=O)O)c1ccccc1[O-]	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
3.22000002861023	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1O,O=C(O)CC[NH+](CCC(=O)O)c1ccccc1[O-]	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1[O-],O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O,O=C(O)CCN(CCC(=O)O)c1ccccc1[O-],O=C([O-])CCN(CCC(=O)O)c1ccccc1O	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
9.10000038146973	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)[O-])c1cc[nH+]cc1,O=C([O-])CCN(CCC(=O)O)c1ccncc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccncc1	O=C([O-])CCN(CCC(=O)[O-])c1ccncc1	mol36110	O=C(O)CCN(CCC(=O)O)c1ccncc1
5.51999998092651	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)O)c1ccc(Br)cc1,O=C([O-])CC[NH+](CCC(=O)[O-])c1ccc(Br)cc1	O=C([O-])CCN(CCC(=O)[O-])c1ccc(Br)cc1	mol36111	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1
2.91000008583069	QSARToolbox	1	0	O=C(O)CCN(CCC(O)=[OH+])c1ccc(Br)cc1,O=C(O)CC[NH+](CCC(=O)O)c1ccc(Br)cc1	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccc(Br)cc1	mol36111	O=C(O)CCN(CCC(=O)O)c1ccc(Br)cc1
6.46999979019165	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1,O=C([O-])CCN(CCC(=O)O)c1ccccc1	O=C([O-])CCN(CCC(=O)[O-])c1ccccc1	mol36112	O=C(O)CCN(CCC(=O)O)c1ccccc1
2.91000008583069	QSARToolbox	1	0	O=C(O)CCN(CCC(O)=[OH+])c1ccccc1,O=C(O)CC[NH+](CCC(=O)O)c1ccccc1	O=C(O)CCN(CCC(=O)O)c1ccccc1,O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1	mol36112	O=C(O)CCN(CCC(=O)O)c1ccccc1
4.71999979019165	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCCCC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCCCCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCCCCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36113	O=C(O)CCN(CCCCCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
4.80999994277954	QSARToolbox	0	-1	O=C(O)CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCC[NH+](CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CC[NH+](CCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CCN(CCC[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36114	O=C(O)CCN(CCCN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
3.0	QSARToolbox	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
3.4300000667572	QSARToolbox	-1	-2	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
6.76999998092651	QSARToolbox	-2	-3	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
10.48	AttenGpKa training set	-3	-4	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
6.88	AttenGpKa training set	-2	-3	O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-],O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O	O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-]	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
4.68	AttenGpKa training set	0	-1	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
3.61	AttenGpKa training set	0	-1	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	O=C([O-])CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CCN(CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
2.81	AttenGpKa training set	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
1.5	AttenGpKa training set	1	0	O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(O)=[OH+]	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O,O=C([O-])CCN(CCC(=O)O)CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CC[NH+](CCC(=O)[O-])CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)[O-])CC[NH+](CCC(=O)O)CCC(=O)O,O=C([O-])CC[NH+](CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	mol29411	O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
2.45000004768372	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)O,O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-]	O=C([O-])CCN(CC[NH+](CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CC[NH+](CCC(=O)[O-])CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CC[NH+](CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])CCN(CC[NH+](CCC(=O)[O-])CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CCN(CCN(CCC(=O)[O-])CCS(=O)(=O)O)CCS(=O)(=O)O	mol36115	O=C(O)CCN(CCN(CCC(=O)O)CCS(=O)(=O)O)CCS(=O)(=O)O
8.94999980926514	QSARToolbox	0	-1	O=C([O-])CC[NH+]=C1CCCN1,O=C(O)CCN=C1CCCN1	O=C([O-])CCN=C1CCCN1,O=C(O)CCN=C1CCC[N-]1	mol36116	O=C(O)CCN=C1CCCN1
9.72999954223633	QSARToolbox	-1	-2	O=C(O)CC[N-]C(=O)CNS(=O)(=O)c1ccccc1,O=C([O-])CCNC(=O)CNS(=O)(=O)c1ccccc1,O=C(O)CCNC(=O)C[N-]S(=O)(=O)c1ccccc1	O=C([O-])CC[N-]C(=O)CNS(=O)(=O)c1ccccc1,O=C([O-])CCNC(=O)C[N-]S(=O)(=O)c1ccccc1,O=C(O)CC[N-]C(=O)C[N-]S(=O)(=O)c1ccccc1	mol36117	O=C(O)CCNC(=O)CNS(=O)(=O)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	O=C(O)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(O)CC[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C([O-])CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol36118	O=C(O)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.40999984741211	QSARToolbox	0	-1	O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	O=C([O-])CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O	mol36119	O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
3.73000001907349	QSARToolbox	0	-1	O=C(O)CC[As](=O)(O)O	O=C(O)CC[As](=O)([O-])O,O=C([O-])CC[As](=O)(O)O	mol36120	O=C(O)CC[As](=O)(O)O
4.3600001335144	QSARToolbox	0	-1	O=C(O)CC[C@@H]1NC(=O)CNC1=O	O=C(O)CC[C@@H]1NC(=O)C[N-]C1=O,O=C(O)CC[C@@H]1[N-]C(=O)CNC1=O,O=C([O-])CC[C@@H]1NC(=O)CNC1=O	mol36121	O=C(O)CC[C@@H]1NC(=O)CNC1=O
3.05999994277954	QSARToolbox	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
3.06	AttenGpKa training set	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
4.34	AttenGpKa training set	0	-1	N#CC[NH+](CC(=O)[O-])CC(=O)O,N#CCN(CC(=O)O)CC(=O)O,[NH+]#CCN(CC(=O)[O-])CC(=O)O,[NH+]#CC[NH+](CC(=O)[O-])CC(=O)[O-]	[NH+]#CCN(CC(=O)[O-])CC(=O)[O-],N#CC[NH+](CC(=O)[O-])CC(=O)[O-],N#CCN(CC(=O)[O-])CC(=O)O	mol29402	N#CCN(CC(=O)O)CC(=O)O
2.20000004768372	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	mol36122	O=C(O)CN(CC(=O)O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
2.75	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)O)CC(=O)O)C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)O)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])C[C@@H](C(=O)[O-])N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](CN(CC(=O)O)CC(=O)O)C(=O)[O-],O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)O,O=C([O-])CN(CC(=O)O)C[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	mol36122	O=C(O)CN(CC(=O)O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
1.60000002384186	QSARToolbox	-1	-2	O=C(O)CN(CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)O)CCCCCC1,O=C([O-])C[NH+](CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])CN(CC(=O)O)C1(C(=O)O)CCCCCC1	O=C([O-])CN(CC(=O)O)C1(C(=O)[O-])CCCCCC1,O=C([O-])C[NH+](CC(=O)[O-])C1(C(=O)[O-])CCCCCC1,O=C([O-])CN(CC(=O)[O-])C1(C(=O)O)CCCCCC1	mol36123	O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCCC1
2.0699999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C(O)CN(CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1	O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)O)CC(=O)O)CC1,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H]([NH+](CC(=O)[O-])CC(=O)O)CC1,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@H](N(CC(=O)O)CC(=O)O)CC1	mol36124	O=C(O)CN(CC(=O)O)C1CCC(N(CC(=O)O)CC(=O)O)CC1
1.76999998092651	QSARToolbox	2	1	O=C(O)CN(CC(O)=[OH+])[C@@H]1CCC[C@@H](N(CC(=O)O)CC(O)=[OH+])C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H](N(CC(O)=[OH+])CC(O)=[OH+])C1,O=C(O)CN(CC(O)=[OH+])[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)C[NH+](CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(O)=[OH+])C1	O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCC[C@@H]([NH+](CC(=O)O)CC(=O)O)C1,O=C(O)CN(CC(=O)O)[C@@H]1CCC[C@@H](N(CC(=O)O)CC(O)=[OH+])C1	mol36125	O=C(O)CN(CC(=O)O)C1CCCC(N(CC(=O)O)CC(=O)O)C1
11.1700000762939	QSARToolbox	-5	-6	O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(C[NH+](CC(=O)[O-])CC(=O)[O-])c1ccccc1,O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(CN(CC(=O)[O-])CC(=O)O)c1ccccc1	O=C([O-])CN(CC(=O)[O-])CC(CN(CC(=O)[O-])CC(=O)[O-])(CN(CC(=O)[O-])CC(=O)[O-])c1ccccc1	mol36126	O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)c1ccccc1
10.3500003814697	QSARToolbox	-2	-3	O=Cc1ccc([O-])c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,O=Cc1ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1,O=Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)O)c1	O=Cc1ccc([O-])c(CN(CC(=O)[O-])CC(=O)[O-])c1	mol36127	O=Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1
12.3000001907349	QSARToolbox	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(F)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(F)ccc1O,O=C([O-])CN(CC(=O)O)Cc1cc(F)ccc1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc(F)ccc1[O-]	mol36128	O=C(O)CN(CC(=O)O)Cc1cc(F)ccc1O
2.0	QSARToolbox	1	0	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(O)=[OH+])c1O,O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-]	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)[O-])CC(=O)O)c1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O,O=C(O)C[NH+](CC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(C[NH+](CC(=O)O)CC(=O)O)c1[O-],O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O,O=C([O-])CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(C[NH+](CC(=O)O)CC(=O)O)c1O	mol36129	O=C(O)CN(CC(=O)O)Cc1cc(S(=O)(=O)O)cc(CN(CC(=O)O)CC(=O)O)c1O
3.09999990463257	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1	mol36130	O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)cc1
3.29999995231628	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)O)CC(=O)O)cc4)c23)c1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)[O-])cc4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4ccc(CN(CC(=O)O)CC(=O)O)cc4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])c4)c23)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])c4)c23)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)[O-])CC(=O)O)c4)c23)cc1,O=C([O-])CN(CC(=O)[O-])Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1	mol36131	O=C(O)CN(CC(=O)O)Cc1ccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)cc1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C(O)CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1	O=C([O-])CN(CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(C[NH+](CC(=O)[O-])CC(=O)O)cc2)cc1,O=C([O-])CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1	mol36132	O=C(O)CN(CC(=O)O)Cc1ccc(/C=C/c2ccc(CN(CC(=O)O)CC(=O)O)cc2)cc1
2.40000009536743	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)O)CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1	O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)O)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]1,O=C([O-])CN(CC(=O)O)Cc1cccc(CN(CC(=O)[O-])CC(=O)O)n1	mol36133	O=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)n1
3.20000004768372	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1,O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1	O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc3cccc(-c4cccc(C[NH+](CC(=O)[O-])CC(=O)O)c4)c23)c1	mol36134	O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc3cccc(-c4cccc(CN(CC(=O)O)CC(=O)O)c4)c23)c1
8.30000019073486	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)[nH+]2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)[nH+]1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)O)n2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)O)Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)[nH+]1	O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n2)n1,O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cccc(CN(CC(=O)[O-])CC(=O)O)n2)n1	mol36135	O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
2.90000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O	mol36136	O=C(O)CN(CC(=O)O)Cc1ccccc1C#Cc1ccccc1CN(CC(=O)O)CC(=O)O
2.70000004768372	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1CCc1ccccc1C[NH+](CC(=O)[O-])CC(=O)O	mol36137	O=C(O)CN(CC(=O)O)Cc1ccccc1CCc1ccccc1CN(CC(=O)O)CC(=O)O
2.79999995231628	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])Cc1ccccc1/C=C/c1ccccc1C[NH+](CC(=O)O)CC(=O)O	mol36138	O=C(O)CN(CC(=O)O)Cc1ccccc1/C=C/c1ccccc1CN(CC(=O)O)CC(=O)O
2.40000009536743	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C(O)CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O	mol36139	O=C(O)CN(CC(=O)O)[C@H]1CCC[C@@H]1N(CC(=O)O)CC(=O)O
2.70000004768372	QSARToolbox	1	0	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(O)=[OH+],O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O	mol36140	O=C(O)CN(CC(=O)O)[C@H]1CC[C@@H]1N(CC(=O)O)CC(=O)O
2.30999994277954	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
2.31	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
4.28	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C(O)CN(CC(=O)O)c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)O)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)[O-])cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
5.2	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(C(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(C(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(C(=O)[O-])cc1	mol22638	O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C(O)C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
2.4	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C(O)C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)O)c1	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
4.06	AttenGpKa training set	-1	-2	O=C(O)CN(CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)O)c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(C(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)O)c1	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
5.1	AttenGpKa training set	-2	-3	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(C(=O)[O-])c1,O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(C(=O)[O-])c1	O=C([O-])CN(CC(=O)[O-])c1cccc(C(=O)[O-])c1	mol22636	O=C(O)CN(CC(=O)O)c1cccc(C(=O)O)c1
2.98000001907349	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.33999991416931	QSARToolbox	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
7.75	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1C(=O)[O-]	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.34	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.98	AttenGpKa training set	0	-1	O=C(O)C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)O)c1ccccc1C(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1C(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1C(=O)O	mol22637	O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O
2.9300000667572	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol36141	O=C(O)CN(CC(=O)O)c1ccccc1OCCCCOc1ccccc1N(CC(=O)O)CC(=O)O
2.8199999332428	QSARToolbox	0	-1	O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O	O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1OCCCOc1ccccc1[NH+](CC(=O)[O-])CC(=O)O	mol36142	O=C(O)CN(CC(=O)O)c1ccccc1OCCCOc1ccccc1N(CC(=O)O)CC(=O)O
2.09999990463257	QSARToolbox	-1	-2	O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-],O=C([O-])C[NH+](CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCCOCCCCN(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCCOCCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)O	mol36143	O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O
10.8599996566772	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36144	O=C(O)CN(CCCN(CC(=O)O)CC(Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
10.9099998474121	QSARToolbox	-4	-5	O=C([O-])CN(CCC[NH+](CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCCN(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCC[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CCCN(CC(=O)[O-])CC(=O)[O-]	mol36145	O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CCCN(CC(=O)O)CC(=O)O
10.6999998092651	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)O)C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@H](Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36146	O=C(O)CN(CCCN(CC(=O)O)C[C@H](Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
7.80999994277954	QSARToolbox	-1	-2	O=C([O-])CN(CCCl)CCN(CCCl)CC(=O)O,O=C([O-])CN(CCCl)CC[NH+](CCCl)CC(=O)[O-]	O=C([O-])CN(CCCl)CCN(CCCl)CC(=O)[O-]	mol36147	O=C(O)CN(CCCl)CCN(CCCl)CC(=O)O
1.60000002384186	QSARToolbox	2	1	O=C(O)CN(CC[NH+](CC(=O)O)CC(O)=[OH+])C1CCCCC1,O=C(O)CN(CCN(CC(O)=[OH+])CC(O)=[OH+])C1CCCCC1,O=C(O)CN(CC[NH+](CC(O)=[OH+])C1CCCCC1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)C1CCCCC1)CC(O)=[OH+],O=C(O)CN(CCN(CC(O)=[OH+])C1CCCCC1)CC(O)=[OH+],O=C(O)C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C(O)C[NH+](CCN(CC(O)=[OH+])C1CCCCC1)CC(=O)O	O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)C1CCCCC1,O=C([O-])C[NH+](CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(O)=[OH+],O=C(O)CN(CCN(CC(O)=[OH+])C1CCCCC1)CC(=O)O,O=C(O)CN(CC[NH+](CC(=O)O)C1CCCCC1)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)CC(=O)O)C1CCCCC1	mol36148	O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O
3.53999996185303	QSARToolbox	1	0	O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=[OH+])NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(O)=[OH+])CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)NCc1ccccc1)CC(O)=[OH+]	O=C([O-])C[NH+](CCN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)CC(=O)NCc1ccccc1)CC(=O)[O-])CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1)CC(=O)O)CC(=O)NCc1ccccc1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)NCc1ccccc1)CC[NH+](CC(=O)[O-])CC(=O)NCc1ccccc1	mol36149	O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1ccccc1)CCN(CC(=O)O)CC(=O)NCc1ccccc1
6.82000017166138	QSARToolbox	0	-1	O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1cccc[nH+]1,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])C[NH+](CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1cccc[nH+]1,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1cccc[nH+]1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1,O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1	O=C([O-])CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1,O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1,O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)[N-]c1ccccn1,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1	mol36150	O=C(O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccn1)CC(=O)Nc1ccccn1
8.5	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)[O-])[nH+]1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CCN(CC(=O)O)Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1	O=C([O-])CN(CCN(CC(=O)[O-])Cc1cccc(C(=O)[O-])n1)Cc1cccc(C(=O)[O-])n1	mol36151	O=C(O)CN(CCN(CC(=O)O)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
4.21999979019165	QSARToolbox	0	-1	O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C(O)CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C(O)CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O	O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O,O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CCN(CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CC[NH+](CC(=O)O)Cc1ccccc1[O-],O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1[O-])CCN(CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CCN(CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O,O=C([O-])C[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)O)Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O,O=C([O-])CN(CCN(CCN(CC(=O)O)Cc1ccccc1O)CC(=O)O)Cc1ccccc1O,O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])CC(=O)O)Cc1ccccc1O	mol36152	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O
8.59000015258789	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1	O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]	mol36153	O=C(O)CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O
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8.64999961853027	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2cccc[nH+]2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O,O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O,O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2cccc[nH+]2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-]	O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)[nH+]c(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)[O-],O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])c1cc(-c2ccccn2)nc(-c2cccc[nH+]2)c1)CC(=O)[O-]	mol36158	O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)c1cc(-c2ccccn2)nc(-c2ccccn2)c1)CC(=O)O
3.29999995231628	QSARToolbox	-2	-3	O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)O,O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)(O)O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C(O)C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-]	O=C([O-])C[NH+](CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)([O-])[O-])CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)(O)O)CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])C[NH+](CCN(CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C([O-])CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)O,O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)O)CCS(=O)(=O)[O-],O=C(O)CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)O,O=C(O)CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)[O-],O=C([O-])C[NH+](CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])[O-])CCS(=O)(=O)[O-],O=C(O)CN(CCN(CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN([CH-]P(=O)([O-])O)CCS(=O)(=O)O)CCS(=O)(=O)O,O=C([O-])CN(CC[NH+](CCS(=O)(=O)[O-])CP(=O)([O-])O)CCS(=O)(=O)[O-],O=C([O-])CN(CCN([CH-]P(=O)(O)O)CCS(=O)(=O)[O-])CCS(=O)(=O)O,O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)([O-])[O-])CCS(=O)(=O)[O-]	mol36159	O=C(O)CN(CCN(CCS(=O)(=O)O)CP(=O)(O)O)CCS(=O)(=O)O
1.89999997615814	QSARToolbox	2	1	O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCSCCSCCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O	O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CCSCCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36160	O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O
4.73000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+](CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(C[NH+](CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C(O)CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-],O=C([O-])C[NH+](C[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=C([O-])CN(C[NH+](CC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=C([O-])CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	mol36161	O=C(O)CN(CN(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
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2.46000003814697	QSARToolbox	0	-1	O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)[NH+](CC(=O)[O-])CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[NH+](CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)C[C@H](Cc1ccc([N+](=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1.96000003814697	QSARToolbox	2	1	O=C(O)CN(C/C=C/CN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(C/C=C/CN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O	O=C(O)CN(C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(C/C=C/CN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36164	O=C(O)CN(C/C=C/CN(CC(=O)O)CC(=O)O)CC(=O)O
2.80999994277954	QSARToolbox	0	-1	O=C(O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
2.81	AttenGpKa training set	0	-1	O=C(O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
8.96	AttenGpKa training set	-1	-2	O=C([O-])CN1C(=O)NC(=O)[C@H]1Cc1ccccc1,O=C(O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	O=C([O-])CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27569	O=C(O)CN1C(=O)NC(=O)C1Cc1ccccc1
6.69999980926514	QSARToolbox	-1	-2	O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2O)sc2ccccc21,O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21,O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2O)sc2ccccc21,O=C([O-])C[n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21,O=C([O-])CN1C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21,O=C([O-])C[n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4[NH+]3CC(=O)[O-])=C2[O-])sc2ccccc21,O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21	O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)O)=C2[O-])sc2ccccc21,O=C(O)[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2[O-])sc2ccccc21,O=C([O-])CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)[O-])C2=O)Sc2ccccc21,O=C([O-])[CH-][n+]1c(C=C2C(=O)C(C=C3Sc4ccccc4N3CC(=O)[O-])=C2O)sc2ccccc21	mol36165	O=C(O)CN1C(=CC2=C([O-])C(=Cc3sc4ccccc4[n+]3CC(=O)O)C2=O)Sc2ccccc21
3.95000004768372	QSARToolbox	1	0	O=C(O)CN1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=[OH+])N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCN(CC(O)=[OH+])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	O=C(O)CN1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	mol36166	O=C(O)CN1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
3.32999992370605	QSARToolbox	1	0	O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=[OH+])Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(O)=[OH+])CC(=O)Nc2ccccc2NC(=O)C1	O=C([O-])CN1CC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1	mol36167	O=C(O)CN1CCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1
4.40000009536743	QSARToolbox	1	0	O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C(O)CN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(O)=[OH+])CC1,O=C(O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C(O)CN1CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C(O)CN1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1	O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C(O)CN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1	mol36168	O=C(O)CN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1
4.19999980926514	QSARToolbox	1	0	O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1	O=C([O-])CN1CCN(CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)Cc2cccc(n2)C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc([nH+]2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)CN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)Cc2cccc([nH+]2)CN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)C1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)[O-])Cc2cccc([nH+]2)C1	mol36169	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1
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CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1	mol36171	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
10.1000003814697	QSARToolbox	-4	-5	O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CC1	O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1	mol36171	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
4.40000009536743	QSARToolbox	1	0	O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH2+]CC[NH+](CC(=O)O)CC1,O=C(O)CN1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CC[NH2+]CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH2+]CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1	O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CCNCC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCNCCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH2+]CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CCN(CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH2+]CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,O=C([O-])CN1CC[NH2+]CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCNCC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCNCC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1,O=C([O-])CN1CCNCC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1	mol36172	O=C(O)CN1CCNCCN(CC(=O)O)CCN(CC(=O)O)CC1
6.98000001907349	QSARToolbox	0	-1	O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	O=C([O-])CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1	mol36173	O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1
5.1399998664856	QSARToolbox	0	-1	O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1	O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)Nc2ccccc2NC(=O)C1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2[N-]C(=O)C1	mol36174	O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccccc2NC(=O)C1
3.66000008583069	QSARToolbox	0	-1	O=C(O)CNC(=[OH+])[C@H](S)C[S-],OC(=[OH+])CNC(=[OH+])[C@H]([S-])C[S-],O=C(O)CNC(=[OH+])[C@H]([S-])CS,O=C(NCC(O)=[OH+])[C@H](S)C[S-],O=C(NCC(O)=[OH+])[C@H]([S-])CS,O=C(O)CNC(=O)[C@H](S)CS	O=C(O)CNC(=[OH+])[C@H]([S-])C[S-],O=C(O)C[N-]C(=O)[C@H](S)CS,O=C(NCC(O)=[OH+])[C@H]([S-])C[S-],O=C([O-])CNC(=O)[C@H](S)CS,O=C(O)CNC(=O)[C@H](S)C[S-],O=C(O)CNC(=O)[C@H]([S-])CS	mol36175	O=C(O)CNC(=O)C(S)CS
10.6599998474121	QSARToolbox	-1	-2	O=C([O-])CNC(=O)CCNS(=O)(=O)c1ccccc1,O=C(O)CNC(=O)CC[N-]S(=O)(=O)c1ccccc1,O=C(O)C[N-]C(=O)CCNS(=O)(=O)c1ccccc1	O=C([O-])CNC(=O)CC[N-]S(=O)(=O)c1ccccc1,O=C([O-])C[N-]C(=O)CCNS(=O)(=O)c1ccccc1,O=C(O)C[N-]C(=O)CC[N-]S(=O)(=O)c1ccccc1	mol36176	O=C(O)CNC(=O)CCNS(=O)(=O)c1ccccc1
3.26999998092651	QSARToolbox	1	0	O=C(O)CNC(=[OH+])CNC(=O)CNC(=O)[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=[OH+])[C@@H]1CCCN1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=[OH+])CNC(=O)[C@@H]1CCCN1,O=C(CNC(=O)CNC(=O)[C@@H]1CCCN1)NCC(O)=[OH+]	O=C([O-])CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1	mol36177	O=C(O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1
3.29999995231628	QSARToolbox	0	-1	O=C(O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C(O)C[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol36178	O=C(O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3.54999995231628	QSARToolbox	-1	-2	O=C(O)CNC(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C(O)C[N-]C(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)C[NH+](CC(=O)[O-])CC(=O)O)cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1	O=C([O-])CN(CC(=O)O)CC(=O)[N-]c1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)CC(=O)Nc1ccc(C(=O)[N-]CC(=O)O)cc1,O=C(O)C[N-]C(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc([N-]C(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])C[N-]C(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1,O=C([O-])CN(CC(=O)[O-])CC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,O=C([O-])CNC(=O)c1ccc(NC(=O)CN(CC(=O)[O-])CC(=O)O)cc1	mol36179	O=C(O)CNC(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1
7.40000009536743	QSARToolbox	-1	-2	O=C([O-])CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,O=C(O)CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C(O)C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,O=C([O-])CNC(=O)c1ccc([NH+]=Cc2ccc([O-])cc2)cc1	O=C(O)C[N-]C(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C([O-])CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1,O=C([O-])C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1	mol36180	O=C(O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1
2.0699999332428	QSARToolbox	2	1	OC(=[OH+])CNC(=[OH+])c1ccc(N=Cc2ccccc2)cc1,O=C(O)CNC(=[OH+])c1ccc([NH+]=Cc2ccccc2)cc1,O=C(NCC(O)=[OH+])c1ccc([NH+]=Cc2ccccc2)cc1	O=C(O)CNC(=[OH+])c1ccc(N=Cc2ccccc2)cc1,O=C(O)CNC(=O)c1ccc([NH+]=Cc2ccccc2)cc1,O=C(NCC(O)=[OH+])c1ccc(N=Cc2ccccc2)cc1	mol36181	O=C(O)CNC(=O)c1ccc(N=Cc2ccccc2)cc1
3.84999990463257	QSARToolbox	0	-1	O=C(O)CNC(=O)c1ccccn1,O=C([O-])CNC(=O)c1cccc[nH+]1	O=C(O)C[N-]C(=O)c1ccccn1,O=C([O-])CNC(=O)c1ccccn1	mol36182	O=C(O)CNC(=O)c1ccccn1
5.90000009536743	QSARToolbox	0	-1	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1	O=C(O)[CH-]OC1COc2ccccc2OCCOCCOc2ccccc2OC1,O=C([O-])COC1COc2ccccc2OCCOCCOc2ccccc2OC1	mol36183	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1
4.55999994277954	QSARToolbox	0	-1	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1	O=C(O)[CH-]OC1COc2ccccc2OCCOCCOc2ccccc2OC1,O=C([O-])COC1COc2ccccc2OCCOCCOc2ccccc2OC1	mol36183	O=C(O)COC1COc2ccccc2OCCOCCOc2ccccc2OC1
4.98000001907349	QSARToolbox	0	-1	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O,O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O	mol36184	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)COCC(=O)O
2.90000009536743	QSARToolbox	0	-1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1,O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1,O=C([O-])COCC(COCC(=O)[O-])(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1,O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1	mol36185	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1
3.04999995231628	QSARToolbox	0	-1	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1	O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1,O=C(O)[CH-]OCC(COCC(=O)O)(COCC(=O)O)c1ccccc1	mol36186	O=C(O)COCC(COCC(=O)O)(COCC(=O)O)c1ccccc1
7.30000019073486	QSARToolbox	-1	-2	O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1	O=C([O-])COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[n-]2)cc1,O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1	mol36187	O=C(O)COc1ccc(S(=O)(=O)Nc2cc(-c3nccs3)ccc2-c2nc3ccccc3[nH]2)cc1
6.75	QSARToolbox	0	-1	N#Cc1ccc(-c2nc3ccccc3[nH]2)c([NH2+]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2[nH]c3ccccc3[nH+]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,[NH+]#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1,N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c1,N#Cc1ccc(-c2nc3ccccc3[n-]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1	mol36188	N#Cc1ccc(-c2nc3ccccc3[nH]2)c(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c1
7.98000001907349	QSARToolbox	-1	-2	O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1	O=C(O)[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C(O)[CH-]Oc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C(O)COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[n-]2)OCO3)cc1,O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1,O=C([O-])[CH-]Oc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1	mol36189	O=C(O)COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1
5.21000003814697	QSARToolbox	0	-1	[NH+]#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3[NH2+]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1	N#Cc1ccc2[n-]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3[N-]S(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1,N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(O[CH-]C(=O)O)cc3)nc2c1	mol36190	N#Cc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1
4.05000019073486	QSARToolbox	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1
2.586	AttenGpKa training set	0	-1	O=C(O)C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	O=C([O-])C[S@+]([O-])c1ccc([N+](=O)[O-])cc1	mol23547	O=C(O)C[S+]([O-])c1ccc([N+](=O)[O-])cc1
3.59999990463257	QSARToolbox	-1	-2	O=C([O-])CS[C@@H](S)C(=O)O,O=C(O)CS[C@@H](S)C(=O)[O-],O=C(O)CS[C@@H]([S-])C(=O)O	O=C([O-])CS[C@@H]([S-])C(=O)O,O=C(O)CS[C@@H]([S-])C(=O)[O-],O=C([O-])CS[C@@H](S)C(=O)[O-]	mol36191	O=C(O)CSC(S)C(=O)O
7.44999980926514	QSARToolbox	1	0	O=S(=O)(Cc1ccc(Cl)cc1)[NH2+]CCCCc1c[nH]cn1,O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]c[nH+]1	O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1	mol36192	O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1
6.69000005722046	QSARToolbox	1	0	Clc1ccc(Cc2noc(CCc3c[nH]c[nH+]3)n2)cc1,Clc1ccc(Cc2noc(CCc3c[nH]cn3)[nH+]2)cc1,Clc1ccc(Cc2nc(CCc3c[nH]cn3)o[nH+]2)cc1	Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1	mol36193	Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
5.32800006866455	QSARToolbox	0	-1	Clc1ccc(Cl)c(Nc2nnn[nH]2)c1	Clc1ccc(Cl)c(Nc2nnn[n-]2)c1,Clc1ccc(Cl)c([N-]c2nnn[nH]2)c1	mol36194	Clc1ccc(Cl)c(Nc2nnn[nH]2)c1
9.69999980926514	QSARToolbox	0	-1	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]	[N-]=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-]c1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccc(Cl)cc1	mol28078	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]
9.7	AttenGpKa training set	0	-1	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]	[N-]=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-]c1ccc(Cl)cc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccc(Cl)cc1	mol28078	N=C(Nc1ccc(Cl)cc1)N[N+](=O)[O-]
8.5	QSARToolbox	1	0	N/C(=[NH+]\c1ccc(Cl)cc1)c1ccccc1	N/C(=N\c1ccc(Cl)cc1)c1ccccc1	mol28094	N/C(=N\c1ccc(Cl)cc1)c1ccccc1
8.8	AttenGpKa training set	1	0	N/C(=[NH+]\c1ccc(Cl)cc1)c1ccccc1	N/C(=N\c1ccc(Cl)cc1)c1ccccc1	mol28094	N/C(=N\c1ccc(Cl)cc1)c1ccccc1
4.69000005722046	QSARToolbox	1	0	Clc1ccc(N/N=C/c2ccccn2)[nH+]c1,Clc1ccc([NH2+]/N=C/c2ccccn2)nc1,Clc1ccc(N/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)nc1	Clc1ccc(N/N=C/c2ccccn2)nc1	mol36197	Clc1ccc(N/N=C/c2ccccn2)nc1
2.0699999332428	QSARToolbox	2	1	Clc1ccc([NH2+]/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)[nH+]c1,Clc1ccc(N/N=C/c2cccc[nH+]2)[nH+]c1,Clc1ccc([NH2+]/[NH+]=C/c2ccccn2)nc1,Clc1ccc([NH2+]/N=C/c2ccccn2)[nH+]c1,Clc1ccc(N/[NH+]=C/c2cccc[nH+]2)nc1	Clc1ccc(N/N=C/c2ccccn2)[nH+]c1,Clc1ccc([NH2+]/N=C/c2ccccn2)nc1,Clc1ccc(N/N=C/c2cccc[nH+]2)nc1,Clc1ccc(N/[NH+]=C/c2ccccn2)nc1	mol36197	Clc1ccc(N/N=C/c2ccccn2)nc1
5.01900005340576	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)c(Cl)c1	Clc1ccc(Nc2nnn[n-]2)c(Cl)c1,Clc1ccc([N-]c2nnn[nH]2)c(Cl)c1	mol36198	Clc1ccc(Nc2nnn[nH]2)c(Cl)c1
5.62400007247925	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)cc1	Clc1ccc([N-]c2nnn[nH]2)cc1,Clc1ccc(Nc2nnn[n-]2)cc1	mol36199	Clc1ccc(Nc2nnn[nH]2)cc1
5.27799987792969	QSARToolbox	0	-1	Clc1ccc(Nc2nnn[nH]2)cc1Cl	Clc1ccc(Nc2nnn[n-]2)cc1Cl,Clc1ccc([N-]c2nnn[nH]2)cc1Cl	mol36200	Clc1ccc(Nc2nnn[nH]2)cc1Cl
5.11999988555908	QSARToolbox	0	-1	S=C(Nc1ccccc1)Sc1ccc(Cl)cc1	S=C([N-]c1ccccc1)Sc1ccc(Cl)cc1	mol36201	S=C(Nc1ccccc1)Sc1ccc(Cl)cc1
10.3900003433228	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1	mol36202	O=C1N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1
7.90000009536743	QSARToolbox	1	0	Clc1ccc(C=NCC[NH+]=Cc2ccc(Cl)cc2)cc1	Clc1ccc(C=NCCN=Cc2ccc(Cl)cc2)cc1	mol36204	Clc1ccc(C=NCCN=Cc2ccc(Cl)cc2)cc1
11.789999961853	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1	mol36205	O=C1N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1
1.66999995708466	QSARToolbox	1	0	[OH+]=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1,O=C(N/N=C/c1ccc(Cl)cc1)c1cc[nH+]cc1,O=C(N/[NH+]=C/c1ccc(Cl)cc1)c1ccncc1	O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1	mol36206	O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1
10.5299997329712	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1	mol36207	O=C1N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1
11.8400001525879	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2[N-]1	mol36208	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1
2.08999991416931	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2Br)c2cc(Cl)ccc2N1,[OH+]=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1	mol36208	O=C1CN=C(c2ccccc2Br)c2cc(Cl)ccc2N1
2.0	QSARToolbox	2	1	O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1,[OH+]=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc2N1,[OH+]=C1CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1	[OH+]=C1CN/N=C(/c2ccccc2)c2cc(Cl)ccc2N1,O=C1CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc2N1	mol36209	O=C1CN/N=C(/c2ccccc2)c2cc(Cl)ccc2N1
6.19999980926514	QSARToolbox	2	1	Clc1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1	Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	mol36210	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.44000005722046	QSARToolbox	1	0	Clc1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,Clc1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol36210	Clc1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.15999984741211	QSARToolbox	1	0	Clc1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,Clc1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,Clc1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1	Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol36211	Clc1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
3.84999990463257	QSARToolbox	1	0	Clc1ccc2[nH+]c3ccccc3c(Cl)c2c1	Clc1ccc2nc3ccccc3c(Cl)c2c1	mol36212	Clc1ccc2nc3ccccc3c(Cl)c2c1
5.15000009536743	QSARToolbox	0	-1	S=C(Nc1cccc(Cl)c1)Sc1ccccc1	S=C([N-]c1cccc(Cl)c1)Sc1ccccc1	mol36213	S=C(Nc1cccc(Cl)c1)Sc1ccccc1
5.15000009536743	QSARToolbox	0	-1	N#CC(C#N)=NNc1cccc(Cl)c1Cl	N#CC(C#N)=N[N-]c1cccc(Cl)c1Cl	mol14298	N#CC(C#N)=NNc1cccc(Cl)c1Cl
5.53499984741211	QSARToolbox	0	-1	Clc1cccc(Nc2nnn[nH]2)c1	Clc1cccc([N-]c2nnn[nH]2)c1,Clc1cccc(Nc2nnn[n-]2)c1	mol25953	Clc1cccc(Nc2nnn[nH]2)c1
12.3500003814697	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1	O=C([N-]c1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1	mol36215	O=C(Nc1ccccc1S(=O)(=O)Oc1cccc(Cl)c1)c1ccccc1
11.5200004577637	QSARToolbox	0	-1	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	O=C([N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	mol36216	O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1
10.6999998092651	QSARToolbox	0	-1	O=C1N/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1	mol36217	O=C1N/C(=C\c2cccc(Cl)c2)C(=O)N1c1ccccc1
5.2979998588562	QSARToolbox	0	-1	Clc1ccccc1Nc1nnn[nH]1	Clc1ccccc1Nc1nnn[n-]1,Clc1ccccc1[N-]c1nnn[nH]1	mol25952	Clc1ccccc1Nc1nnn[nH]1
10.8500003814697	QSARToolbox	0	-1	O=C1N/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1	mol36218	O=C1N/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1
11.8000001907349	QSARToolbox	0	-1	Cn1cc([C@@]2(c3c[nH]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21	Cn1cc([C@@]2(c3c[n-]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21	mol36220	Cn1cc(C2(c3c[nH]c4ccccc34)OC(=O)c3ccccc32)c2ccccc21
9.60999965667725	QSARToolbox	-1	-2	Cn1cc[nH+]c1C(O)(C[S-])C[S-],Cn1ccnc1C(O)(C[S-])CS,Cn1ccnc1C([O-])(CS)CS,Cn1ccnc1C([OH2+])(C[S-])C[S-]	Cn1ccnc1C([O-])(C[S-])CS,Cn1ccnc1C(O)(C[S-])C[S-]	mol36221	Cn1ccnc1C(O)(CS)CS
10.1199998855591	QSARToolbox	1	0	C[NH+](C)CC#CCCCCCN,CN(C)CC#CCCCCC[NH3+]	CN(C)CC#CCCCCCN	mol36222	CN(C)CC#CCCCCCN
7.46000003814697	QSARToolbox	1	0	CC(Cc1ccccc1)=[NH+]NC(=O)CN(C)C,CC(Cc1ccccc1)=NNC(=O)C[NH+](C)C,CC(Cc1ccccc1)=NNC(=[OH+])CN(C)C	CC(Cc1ccccc1)=NNC(=O)CN(C)C	mol36223	CC(Cc1ccccc1)=NNC(=O)CN(C)C
5.21000003814697	QSARToolbox	2	1	C[NH+](C)CC(C)(C)[NH3+]	C[NH+](C)CC(C)(C)N,CN(C)CC(C)(C)[NH3+]	mol24469	CN(C)CC(C)(C)N
10.13	AttenGpKa training set	1	0	C[NH+](C)CC(C)(C)N,CN(C)CC(C)(C)[NH3+]	CN(C)CC(C)(C)N	mol24469	CN(C)CC(C)(C)N
7.44999980926514	QSARToolbox	1	0	CC(=[OH+])O[C@H](COc1cccc2ccccc12)CN(C)C,CC(=O)O[C@H](COc1cccc2ccccc12)C[NH+](C)C	CC(=O)O[C@H](COc1cccc2ccccc12)CN(C)C	mol36224	CC(=O)OC(COc1cccc2ccccc12)CN(C)C
6.5	QSARToolbox	1	0	CN(C)C[C@H](CSC(=O)c1ccccc1)SC(=[OH+])c1ccccc1,CN(C)C[C@H](CSC(=[OH+])c1ccccc1)SC(=O)c1ccccc1,C[NH+](C)C[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1	CN(C)C[C@H](CSC(=O)c1ccccc1)SC(=O)c1ccccc1	mol36225	CN(C)CC(CSC(=O)c1ccccc1)SC(=O)c1ccccc1
7.80000019073486	QSARToolbox	1	0	C[NH+](C)C[C@H](CSC(N)=O)SC(N)=O,CN(C)C[C@H](CSC(N)=O)SC(N)=[OH+],CN(C)C[C@H](CSC(N)=[OH+])SC(N)=O	CN(C)C[C@H](CSC(N)=O)SC(N)=O	mol36226	CN(C)CC(CSC(N)=O)SC(N)=O
5.0	QSARToolbox	1	0	C[NH+](C)CC(F)(F)C(F)(F)F	CN(C)CC(F)(F)C(F)(F)F	mol36227	CN(C)CC(F)(F)C(F)(F)F
6.32000017166138	QSARToolbox	1	0	C[NH+](C)CC(F)F	CN(C)CC(F)F	mol36228	CN(C)CC(F)F
5.76999998092651	QSARToolbox	2	1	C[NH+](C)C[C@H]1CCC[NH2+]1	CN(C)C[C@H]1CCC[NH2+]1,C[NH+](C)C[C@H]1CCCN1	mol36229	CN(C)CC1CCCN1
8.64999961853027	QSARToolbox	1	0	CN(C)CCC(=[OH+])NCCO,C[NH+](C)CCC(=O)NCCO,CN(C)CCC(=O)NCC[OH2+]	CN(C)CCC(=O)NCCO	mol36230	CN(C)CCC(=O)NCCO
8.27000045776367	QSARToolbox	1	0	CN(C)CCC(=O)O[NH3+],CN(C)CCC(=[OH+])ON,C[NH+](C)CCC(=O)ON	CN(C)CCC(=O)ON	mol36231	CN(C)CCC(=O)ON
8.10000038146973	QSARToolbox	1	0	C[NH+](C)CCC(F)(Cl)Cl	CN(C)CCC(F)(Cl)Cl	mol36232	CN(C)CCC(F)(Cl)Cl
8.05000019073486	QSARToolbox	1	0	C[NH+](C)CCC(F)(F)F	CN(C)CCC(F)(F)F	mol36233	CN(C)CCC(F)(F)F
9.88000011444092	QSARToolbox	1	0	C[NH+](C)CCCC(=O)Oc1ccc(Cl)cc1,CN(C)CCCC(=[OH+])Oc1ccc(Cl)cc1	CN(C)CCCC(=O)Oc1ccc(Cl)cc1	mol36234	CN(C)CCCC(=O)Oc1ccc(Cl)cc1
10.1300001144409	QSARToolbox	1	0	C[NH+](C)CCCCC(=O)Oc1ccc(Cl)cc1,CN(C)CCCCC(=[OH+])Oc1ccc(Cl)cc1	CN(C)CCCCC(=O)Oc1ccc(Cl)cc1	mol36235	CN(C)CCCCC(=O)Oc1ccc(Cl)cc1
10.4399995803833	QSARToolbox	1	0	CN(C)CCCCC[NH3+],C[NH+](C)CCCCCN	CN(C)CCCCCN	mol36236	CN(C)CCCCCN
3.73000001907349	QSARToolbox	2	1	C[NH+](C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O	C[NH+](C)CCCCN=C(c1ccccc1O)c1ccccc1O,CN(C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCCC[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol36237	CN(C)CCCCN=C(c1ccccc1O)c1ccccc1O
3.38000011444092	QSARToolbox	2	1	Cc1ccccc1C(=[NH+]CCC[NH+](C)C)c1cccc(C(F)(F)F)c1	Cc1ccccc1C(=NCCC[NH+](C)C)c1cccc(C(F)(F)F)c1,Cc1ccccc1C(=[NH+]CCCN(C)C)c1cccc(C(F)(F)F)c1	mol36238	Cc1ccccc1C(=NCCCN(C)C)c1cccc(C(F)(F)F)c1
3.95000004768372	QSARToolbox	2	1	CC(=[OH+])Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C,CC(=O)Nc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C,CC(=[OH+])Nc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C	CC(=O)Nc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C,CC(=[OH+])Nc1ccccc1C(=NCCCN(C)C)c1ccccc1C,CC(=O)Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C	mol36239	CC(=O)Nc1ccccc1C(=NCCCN(C)C)c1ccccc1C
3.41000008583069	QSARToolbox	2	1	C[NH+](C)CCC[NH+]=C(c1ccccc1O)c1ccccc1O	CN(C)CCC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCCN=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCC[NH+]=C(c1ccccc1[O-])c1ccccc1O	mol36240	CN(C)CCCN=C(c1ccccc1O)c1ccccc1O
9.13000011444092	QSARToolbox	1	0	CC(=[NH+]O)C(=O)NCCCN(C)C,CC(=NO)C(=[OH+])NCCCN(C)C,CC(=NO)C(=O)NCCC[NH+](C)C	CC(=NO)C(=O)NCCCN(C)C,CC(=N[O-])C(=O)NCCC[NH+](C)C	mol36241	CC(=NO)C(=O)NCCCN(C)C
3.11999988555908	QSARToolbox	5	4	C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C	mol36242	CN(C)CCN(C)CCN(C)CCN(C)CCN(C)C
5.90000009536743	QSARToolbox	4	3	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C,CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C	CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)C,CN(CCN(C)CC[NH+](C)C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)CCN(C)C,CN(CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)C)CC[NH+](C)C,CN(C)CC[NH+](C)CC[NH+](C)CCN(C)CCN(C)CC[NH+](C)C,CN(C)CC[NH+](C)CCN(C)CCN(C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CCN(C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C,CN(C)CCN(C)CC[NH+](C)CCN(C)CC[NH+](C)CC[NH+](C)C	mol36243	CN(C)CCN(C)CCN(C)CCN(C)CCN(C)CCN(C)C
2.49000000953674	QSARToolbox	2	1	C[NH+](C)CC[NH+]=C(c1ccccc1O)c1ccccc1O	C[NH+](C)CC[NH+]=C(c1ccccc1[O-])c1ccccc1O,CN(C)CC[NH+]=C(c1ccccc1O)c1ccccc1O,C[NH+](C)CCN=C(c1ccccc1O)c1ccccc1O	mol36244	CN(C)CCN=C(c1ccccc1O)c1ccccc1O
5.07999992370606	QSARToolbox	2	1	C[NH+](C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc([NH2+]c2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1	CN(C)CCNC(=O)c1ccc([NH2+]c2ccnc3cccc([N+](=O)[O-])c23)cc1,C[NH+](C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1,CN(C)CCNC(=O)c1ccc(Nc2cc[nH+]c3cccc([N+](=O)[O-])c23)cc1	mol36245	CN(C)CCNC(=O)c1ccc(Nc2ccnc3cccc([N+](=O)[O-])c23)cc1
4.19999980926514	QSARToolbox	1	0	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCC[NH+](C)C)n1,CN(C)CCNC(=O)c1nc(C(=[OH+])NCCN(C)C)n[nH]1,CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)[nH+]1,CN(C)CCNC(=O)c1n[nH]c(C(=[OH+])NCCN(C)C)n1,CN(C)CCNC(=O)c1nc(C(=O)NCCN(C)C)[nH+][nH]1,CN(C)CCNC(=O)c1nc(C(=O)NCC[NH+](C)C)n[nH]1	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1	mol36246	CN(C)CCNC(=O)c1n[nH]c(C(=O)NCCN(C)C)n1
3.73000001907349	QSARToolbox	3	2	C[NH+](C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C	C[NH+](C)CCNC1=NC(C)(C)[NH+]([O])C1(C)C,CN(C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C,C[NH+](C)CCNC1=[NH+]C(C)(C)N([O])C1(C)C	mol36247	CN(C)CCNC1=NC(C)(C)N([O])C1(C)C
7.03999996185303	QSARToolbox	1	0	CN(C)CCS(=O)(=[OH+])c1ccccc1,C[NH+](C)CCS(=O)(=O)c1ccccc1	CN(C)CCS(=O)(=O)c1ccccc1	mol36248	CN(C)CCS(=O)(=O)c1ccccc1
7.05000019073486	QSARToolbox	1	0	CN(C)CCS(=O)(=[OH+])c1ccccc1,C[NH+](C)CCS(=O)(=O)c1ccccc1	CN(C)CCS(=O)(=O)c1ccccc1	mol36248	CN(C)CCS(=O)(=O)c1ccccc1
4.36999988555908	QSARToolbox	0	-1	CN(C)CCSP(=O)(O)O	""	mol36249	CN(C)CCSP(=O)(O)O
6.05000019073486	QSARToolbox	0	-1	CN(C)CS(=O)(=O)O,C[NH+](C)CS(=O)(=O)[O-]	CN(C)CS(=O)(=O)[O-]	mol36250	CN(C)CS(=O)(=O)O
4.92000007629395	QSARToolbox	3	2	C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O	CN(C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1[O-],CN(C)Cc1cc(C[NH+](C)C)c(O)c(O)c1C[NH+](C)C,CN(C)Cc1c(C[NH+](C)C)cc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c([O-])c1O	mol30876	CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O
4.92	AttenGpKa training set	3	2	C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O	CN(C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c(O)c1[O-],CN(C)Cc1cc(C[NH+](C)C)c(O)c(O)c1C[NH+](C)C,CN(C)Cc1c(C[NH+](C)C)cc(C[NH+](C)C)c(O)c1O,C[NH+](C)Cc1cc(C[NH+](C)C)c(C[NH+](C)C)c([O-])c1O	mol30876	CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O
4.59999990463257	QSARToolbox	1	0	CC(=N[NH+](C)C)NC(=O)Nc1cccc2ccccc12,CC(NC(=O)Nc1cccc2ccccc12)=[NH+]N(C)C,CC(=NN(C)C)NC(=[OH+])Nc1cccc2ccccc12	CC(=NN(C)C)NC(=O)Nc1cccc2ccccc12	mol36251	CC(=NN(C)C)NC(=O)Nc1cccc2ccccc12
9.69999980926514	QSARToolbox	1	0	CC(NN(C)C)=[NH+]N(C)C,CC(=N[NH+](C)C)NN(C)C,CC(=NN(C)C)N[NH+](C)C	CC(=NN(C)C)NN(C)C	mol36252	CC(=NN(C)C)NN(C)C
9.73999977111816	QSARToolbox	0	-1	CN(C)S(=O)(=O)Nc1cccc(Cl)c1	CN(C)S(=O)(=O)[N-]c1cccc(Cl)c1	mol36253	CN(C)S(=O)(=O)Nc1cccc(Cl)c1
5.8600001335144	QSARToolbox	3	2	CN(C)[C@@H]1[C@H](O)[C@H](N(C)C)[C@H]([OH2+])[C@H]([NH+](C)C)[C@@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+],C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+]	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@@H]1[C@H](O)[C@H]([NH+](C)C)[C@H](O)[C@H](N(C)C)[C@@H]1[OH2+]	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
5.8899998664856	QSARToolbox	3	2	CN(C)[C@@H]1[C@H](O)[C@H](N(C)C)[C@H]([OH2+])[C@H]([NH+](C)C)[C@@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+],C[NH+](C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1[OH2+]	CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H]([OH2+])[C@@H](N(C)C)[C@H]1O,CN(C)[C@H]1[C@@H]([OH2+])[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1[OH2+],CN(C)[C@H]1[C@@H](O)[C@@H]([NH+](C)C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]1O,CN(C)[C@@H]1[C@H](O)[C@H]([NH+](C)C)[C@H](O)[C@H](N(C)C)[C@@H]1[OH2+]	mol36254	CN(C)[C@H]1[C@@H](O)[C@@H](N(C)C)[C@@H](O)[C@@H](N(C)C)[C@H]1O
10.7799997329712	QSARToolbox	1	0	""	CN(C)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C	mol36255	CN(C)[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
4.80000019073486	QSARToolbox	0	-1	CN(C)c1c(OS(=O)(=O)O)ccc2ccccc12,C[NH+](C)c1c(OS(=O)(=O)[O-])ccc2ccccc12	CN(C)c1c(OS(=O)(=O)[O-])ccc2ccccc12	mol36256	CN(C)c1c(OS(=O)(=O)O)ccc2ccccc12
4.53000020980835	QSARToolbox	1	0	Cc1cccc2cc([NH+](C)C)cc(C)c12	Cc1cccc2cc(N(C)C)cc(C)c12	mol23884	Cc1cccc2cc(N(C)C)cc(C)c12
4.57000017166138	QSARToolbox	1	0	Cc1cc([NH+](C)C)cc2ccccc12	Cc1cc(N(C)C)cc2ccccc12	mol23840	Cc1cc(N(C)C)cc2ccccc12
3.70000004768372	QSARToolbox	-1	-2	C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)O)CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)O)CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)[O-])CC(=O)O)c1,C[NH+](C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,CN(C)c1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1	mol36257	CN(C)c1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1
7.15999984741211	QSARToolbox	1	0	Cc1c(N(C)C)cc(Cc2cnc(N)nc2[NH3+])cc1N(C)C,Cc1c(N(C)C)cc(Cc2cnc(N)[nH+]c2N)cc1N(C)C,Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1[NH+](C)C,Cc1c(N(C)C)cc(Cc2cnc([NH3+])nc2N)cc1N(C)C,Cc1c(N(C)C)cc(Cc2c[nH+]c(N)nc2N)cc1N(C)C	Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C	mol36258	Cc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C
6.8899998664856	QSARToolbox	1	0	CN(C)c1cc(N(C)C)nc([NH+](C)C)n1,CN(C)c1cc(N(C)C)[nH+]c(N(C)C)n1,CN(C)c1cc([NH+](C)C)nc(N(C)C)n1	CN(C)c1cc(N(C)C)nc(N(C)C)n1	mol36259	CN(C)c1cc(N(C)C)nc(N(C)C)n1
4.92000007629395	QSARToolbox	1	0	C[NH+](C)c1cc2c3c(cccc3c1)CC2	CN(C)c1cc2c3c(cccc3c1)CC2	mol23877	CN(C)c1cc2c3c(cccc3c1)CC2
4.88000011444092	QSARToolbox	1	0	Cc1cc2c(cc1[NH+](C)C)Oc1cc(N)ccc1N2,Cc1cc2c(cc1N(C)C)Oc1cc([NH3+])ccc1N2,Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1[NH2+]2	Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1N2	mol36260	Cc1cc2c(cc1N(C)C)Oc1cc(N)ccc1N2
3.09999990463257	QSARToolbox	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.80000019073486	QSARToolbox	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
5.8	AttenGpKa training set	-1	-2	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	CN(C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
3.1	AttenGpKa training set	0	-1	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1,C[NH+](C)c1ccc(C(=O)O)c(C(=O)[O-])c1,C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)O)c1	C[NH+](C)c1ccc(C(=O)[O-])c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)O)c(C(=O)[O-])c1,CN(C)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22920	CN(C)c1ccc(C(=O)O)c(C(=O)O)c1
4.73999977111816	QSARToolbox	1	0	Cc1cccc2c([NH+](C)C)ccc(C)c12	Cc1cccc2c(N(C)C)ccc(C)c12	mol23883	Cc1cccc2c(N(C)C)ccc(C)c12
4.73000001907349	QSARToolbox	1	0	Cc1ccc([NH+](C)C)c2ccccc12	Cc1ccc(N(C)C)c2ccccc12	mol23839	Cc1ccc(N(C)C)c2ccccc12
4.09999990463257	QSARToolbox	2	1	C[NH+](C)c1ccc(C[NH3+])cc1	C[NH+](C)c1ccc(CN)cc1,CN(C)c1ccc(C[NH3+])cc1	mol24256	CN(C)c1ccc(CN)cc1
9.775	AttenGpKa training set	1	0	C[NH+](C)c1ccc(CN)cc1,CN(C)c1ccc(C[NH3+])cc1	CN(C)c1ccc(CN)cc1	mol24256	CN(C)c1ccc(CN)cc1
5.8899998664856	QSARToolbox	0	-1	Cn1[nH+]nnc1NC(=O)c1ccccc1[O-],Cn1nn[nH+]c1NC(=O)c1ccccc1[O-],Cn1n[nH+]nc1NC(=O)c1ccccc1[O-],Cn1nnnc1NC(=O)c1ccccc1O	Cn1nnnc1[N-]C(=O)c1ccccc1O,Cn1nnnc1NC(=O)c1ccccc1[O-]	mol36262	Cn1nnnc1NC(=O)c1ccccc1O
2.72000002861023	QSARToolbox	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
6.03999996185303	QSARToolbox	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
-5.83	AttenGpKa training set	1	0	Cn1nnnc1[NH2+][N+](=O)[O-],Cn1nn[nH+]c1N[N+](=O)[O-],Cn1n[nH+]nc1N[N+](=O)[O-],Cn1[nH+]nnc1N[N+](=O)[O-]	Cn1nnnc1N[N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
0.79	AttenGpKa training set	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
6.04	AttenGpKa training set	0	-1	Cn1nnnc1N[N+](=O)[O-]	Cn1nnnc1[N-][N+](=O)[O-]	mol25359	Cn1nnnc1N[N+](=O)[O-]
11.6999998092651	QSARToolbox	0	-1	O=C(c1ccccc1)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	O=C(c1ccccc1)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol36264	O=C(c1ccccc1)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
1.54999995231628	QSARToolbox	0	-1	FC(F)(F)CNC(=S)S	FC(F)(F)CNC(=S)[S-],FC(F)(F)C[N-]C(=S)S	mol36265	FC(F)(F)CNC(=S)S
12.0	QSARToolbox	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F	O=C([N-]c1ccc([N+](=O)[O-])cc1)OCC(F)(F)F	mol36266	O=C(Nc1ccc([N+](=O)[O-])cc1)OCC(F)(F)F
5.40000009536743	QSARToolbox	1	0	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2[NH2+]S(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F,O=S(=O)(Nc1ccccc1CN1CCOCCOCC[NH+](Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F	mol36268	O=S(=O)(Nc1ccccc1CN1CCOCCOCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCOCCOCC1)C(F)(F)F
10.039999961853	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2	mol36270	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCOCCO2
10.0500001907349	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2	mol36271	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
7.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1	mol36272	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(C(F)(F)F)c1
7.46000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1	O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1	mol36273	O=[N+]([O-])c1cc([N+](=O)[O-])c(N/N=C/c2ccc3c(c2)OCCOCCOCCOCCO3)c(C(F)(F)F)c1
5.30000019073486	QSARToolbox	-1	-2	N#C[C-](C#N)c1ccc(C(C#N)C#N)cc1C(F)(F)F,N#C[C-](C#N)c1ccc(C(C#N)C#N)c(C(F)(F)F)c1	N#C[C-](C#N)c1ccc([C-](C#N)C#N)c(C(F)(F)F)c1	mol36274	N#CC(C#N)c1ccc(C(C#N)C#N)c(C(F)(F)F)c1
12.3000001907349	QSARToolbox	0	-1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2[N-]1	mol36275	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1
3.05999994277954	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1	mol36275	O=C1CN=C(c2ccc(C(F)(F)F)cc2)c2ccccc2N1
10.5100002288818	QSARToolbox	0	-1	O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1	O=C1[N-]/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1	mol36276	O=C1N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1c1ccccc1
7.40999984741211	QSARToolbox	1	0	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,FC(F)(F)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1	mol36277	FC(F)(F)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
7.07000017166138	QSARToolbox	1	0	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,FC(F)(F)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1	mol36278	FC(F)(F)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
5.05000019073486	QSARToolbox	0	-1	FC(F)(F)c1cccc(SC(=S)Nc2ccccc2)c1	FC(F)(F)c1cccc(SC(=S)[N-]c2ccccc2)c1	mol36279	FC(F)(F)c1cccc(SC(=S)Nc2ccccc2)c1
12.2600002288818	QSARToolbox	0	-1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2[N-]1	mol36280	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1
3.22000002861023	QSARToolbox	1	0	[OH+]=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1,O=C1C[NH+]=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1	mol36280	O=C1CN=C(c2cccc(C(F)(F)F)c2)c2ccccc2N1
11.9499998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2[N-]1	mol36281	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
1.73000001907349	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1	mol36281	O=C1CN=C(c2ccccc2C(F)(F)F)c2cc(Cl)ccc2N1
12.2399997711182	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2[N-]1	mol36282	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1
2.39000010490417	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1,O=C1C[NH+]=C(c2ccccc2C(F)(F)F)c2ccccc2N1	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1	mol36282	O=C1CN=C(c2ccccc2C(F)(F)F)c2ccccc2N1
5.0	QSARToolbox	0	-1	N#CC(C#N)=NNc1ccccc1C(F)(F)F	N#CC(C#N)=N[N-]c1ccccc1C(F)(F)F	mol15233	N#CC(C#N)=NNc1ccccc1C(F)(F)F
0.25	QSARToolbox	1	0	FC(F)C(F)(F)C(F)(F)C(F)(F)C[NH2+]c1ccccc1	FC(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccccc1	mol36283	FC(F)C(F)(F)C(F)(F)C(F)(F)CNc1ccccc1
3.08999991416931	QSARToolbox	1	0	FC(F)C(F)(F)C[NH2+]CC(F)(F)C(F)F	FC(F)C(F)(F)CNCC(F)(F)C(F)F	mol36284	FC(F)C(F)(F)CNCC(F)(F)C(F)F
0.779999971389771	QSARToolbox	1	0	FC(F)C(F)(F)C[NH2+]c1ccccc1	FC(F)C(F)(F)CNc1ccccc1	mol36285	FC(F)C(F)(F)CNc1ccccc1
9.22000026702881	QSARToolbox	1	0	O=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCCNCCC[NH2+]CCNC(=O)C1(F)F	O=C1NCCNCCCNCCNC(=O)C1(F)F	mol36286	O=C1NCCNCCCNCCNC(=O)C1(F)F
5.17999982833862	QSARToolbox	2	1	O=C1NCCNCCC[NH2+]CCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CCCNCCNC(=[OH+])C1(F)F,[OH+]=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1(F)F	O=C1NCCNCCCNCCNC(=[OH+])C1(F)F,O=C1NCCNCCC[NH2+]CCNC(=O)C1(F)F	mol36286	O=C1NCCNCCCNCCNC(=O)C1(F)F
1.89999997615814	QSARToolbox	3	2	[OH+]=C1NCCNCC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F	O=C1NCC[NH2+]CC(F)(F)C[NH2+]CCNC(=O)C1(F)F,[OH+]=C1NCCNCC(F)(F)CNCCNC(=[OH+])C1(F)F,O=C1NCC[NH2+]CC(F)(F)CNCCNC(=[OH+])C1(F)F,O=C1NCCNCC(F)(F)C[NH2+]CCNC(=[OH+])C1(F)F	mol36287	O=C1NCCNCC(F)(F)CNCCNC(=O)C1(F)F
6.69999980926514	QSARToolbox	1	0	FC1(F)CNCCNCC(F)(F)C[NH2+]CCNC1	FC1(F)CNCCNCC(F)(F)CNCCNC1	mol36288	FC1(F)CNCCNCC(F)(F)CNCCNC1
10.7799997329712	QSARToolbox	1	0	FC1(F)CNCCNCCCNCC[NH2+]C1,FC1(F)CNCCNCCC[NH2+]CCNC1	FC1(F)CNCCNCCCNCCNC1	mol36289	FC1(F)CNCCNCCCNCCNC1
7.51999998092651	QSARToolbox	2	1	FC1(F)C[NH2+]CCNCCCNCC[NH2+]C1,FC1(F)CNCC[NH2+]CCC[NH2+]CCNC1,FC1(F)CNCCNCCC[NH2+]CC[NH2+]C1,FC1(F)CNCC[NH2+]CCCNCC[NH2+]C1	FC1(F)CNCCNCCCNCC[NH2+]C1,FC1(F)CNCCNCCC[NH2+]CCNC1	mol36289	FC1(F)CNCCNCCCNCCNC1
9.36999988555908	QSARToolbox	1	0	O=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=O)C1F	O=C1NCCNCCCNCCNC(=O)C1F	mol36290	O=C1NCCNCCCNCCNC(=O)C1F
5.65000009536743	QSARToolbox	2	1	O=C1NCC[NH2+]CCC[NH2+]CCNC(=O)C1F,[OH+]=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCC[NH2+]CCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=[OH+])C1F	O=C1NCCNCCCNCCNC(=[OH+])C1F,O=C1NCCNCCC[NH2+]CCNC(=O)C1F	mol36290	O=C1NCCNCCCNCCNC(=O)C1F
10.960000038147	QSARToolbox	1	0	FC1CNCCNCCCNCC[NH2+]C1,FC1CNCCNCCC[NH2+]CCNC1	FC1CNCCNCCCNCCNC1	mol36291	FC1CNCCNCCCNCCNC1
9.40999984741211	QSARToolbox	1	0	FC1CNCCNCCCNCC[NH2+]C1,FC1CNCCNCCC[NH2+]CCNC1	FC1CNCCNCCCNCCNC1	mol36291	FC1CNCCNCCCNCCNC1
4.39040994644165	QSARToolbox	0	-1	O=[N+]([O-])Nc1ccc(F)cc1	O=[N+]([O-])[N-]c1ccc(F)cc1	mol23759	O=[N+]([O-])Nc1ccc(F)cc1
5.80499982833862	QSARToolbox	0	-1	Fc1ccc(Nc2nnn[nH]2)cc1	Fc1ccc(Nc2nnn[n-]2)cc1,Fc1ccc([N-]c2nnn[nH]2)cc1	mol36294	Fc1ccc(Nc2nnn[nH]2)cc1
12.0699996948242	QSARToolbox	0	-1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2[N-]1	mol36295	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
3.21000003814697	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1	mol36295	O=C1CN=C(c2ccc(F)cc2)c2cc(Cl)ccc2N1
12.3100004196167	QSARToolbox	0	-1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2[N-]1	mol36296	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1
4.01000022888184	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccc(F)cc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccc(F)cc2)c2ccccc2N1	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1	mol36296	O=C1CN=C(c2ccc(F)cc2)c2ccccc2N1
4.40000009536743	QSARToolbox	0	-1	O=C1C[C@]2(CCOc3ccc(F)cc32)S(=O)(=O)C1	O=C1[CH-][C@]2(CCOc3ccc(F)cc32)S(=O)(=O)C1,O=C1[CH-]S(=O)(=O)[C@@]2(CCOc3ccc(F)cc32)C1	mol36297	O=C1CC2(CCOc3ccc(F)cc32)S(=O)(=O)C1
4.09999990463257	QSARToolbox	0	-1	O=C1CS(=O)(=O)C[C@@]12CCOc1ccc(F)cc12	O=C1[CH-]S(=O)(=O)C[C@@]12CCOc1ccc(F)cc12	mol36298	O=C1CS(=O)(=O)CC12CCOc1ccc(F)cc12
4.40000009536743	QSARToolbox	-1	-2	O=C(O)C[C@@H]1CCC[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1CCC[C@@H]1C(=O)O	O=C([O-])C[C@@H]1CCC[C@@H]1C(=O)[O-]	mol36299	O=C(O)C[C@@H]1CCC[C@@H]1C(=O)O
4.42000007629395	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@H]1CC(=O)O	mol36300	O=C(O)C[C@H]1CCC[C@H]1CC(=O)O
4.3899998664856	QSARToolbox	0	-1	O=C(O)C[C@@H]1CCC[C@H]1C(=O)O	O=C(O)C[C@@H]1CCC[C@H]1C(=O)[O-],O=C([O-])C[C@@H]1CCC[C@H]1C(=O)O	mol36301	O=C(O)C[C@@H]1CCC[C@H]1C(=O)O
3.9300000667572	QSARToolbox	0	-1	O=C(O)C[C@@H]1NC(=O)CNC1=O	O=C([O-])C[C@@H]1NC(=O)CNC1=O,O=C(O)C[C@@H]1[N-]C(=O)CNC1=O,O=C(O)C[C@@H]1NC(=O)C[N-]C1=O	mol36302	O=C(O)C[C@@H]1NC(=O)CNC1=O
3.10999989509583	QSARToolbox	0	-1	O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	O=C(O)C[C@@H]1[N-]C(=O)[C@H](CC(=O)O)NC1=O,O=C([O-])C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O	mol36303	O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
8.65999984741211	QSARToolbox	-2	-3	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1cccc[nH+]1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])[NH+](CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1	O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C(O)C[C@@H](C(=O)[O-])N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)[O-])Cc1ccccn1	mol36304	O=C(O)C[C@@H](C(=O)O)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1
9.96000003814697	QSARToolbox	-2	-3	O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-],O=C([O-])C[C@H](NCC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H]([NH2+]CCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)O,O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)O,O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)O	O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)O,O=C(O)C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](NCCN[C@@H](Cc1c[n-]cn1)C(=O)O)C(=O)[O-]	mol36305	O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
4.42999982833862	QSARToolbox	0	-1	O=C(O)C[C@H]1CCC[C@@H]1CC(=O)O	O=C([O-])C[C@H]1CCC[C@@H]1CC(=O)O	mol36306	O=C(O)C[C@H]1CCC[C@@H]1CC(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)C[Se@](=O)O	O=C(O)C[Se@](=O)[O-],O=C([O-])C[Se@](=O)O	mol36307	O=C(O)C[Se](=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)C[Se]c1ccc(C(=O)O)cc1	O=C([O-])C[Se]c1ccc(C(=O)O)cc1,O=C(O)C[Se]c1ccc(C(=O)[O-])cc1	mol36308	O=C(O)C[Se]c1ccc(C(=O)O)cc1
5.3600001335144	QSARToolbox	0	-1	O=C(O)Cc1ccc(SC(F)(F)F)cc1	O=C([O-])Cc1ccc(SC(F)(F)F)cc1,O=C(O)[CH-]c1ccc(SC(F)(F)F)cc1	mol36309	O=C(O)Cc1ccc(SC(F)(F)F)cc1
3.78999996185303	QSARToolbox	0	-1	O=C(O)Cc1ccc(C(=O)O)cc1	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
4.78	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	O=C([O-])Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
3.79	AttenGpKa training set	0	-1	O=C(O)Cc1ccc(C(=O)O)cc1	O=C([O-])Cc1ccc(C(=O)O)cc1,O=C(O)Cc1ccc(C(=O)[O-])cc1	mol22743	O=C(O)Cc1ccc(C(=O)O)cc1
4.8600001335144	QSARToolbox	0	-1	O=C(O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1	O=C([O-])Cc1ccc(S(=O)(=O)C(F)(F)F)cc1,O=C(O)[CH-]c1ccc(S(=O)(=O)C(F)(F)F)cc1	mol36310	O=C(O)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
2.92000007629395	QSARToolbox	0	-1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	O=C([O-])Cn1cc[n+](CC(=O)[O-])c1,O=C([O-])[CH-][n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)[O-])c1	mol36311	O=C([O-])C[n+]1ccn(CC(=O)O)c1
3.08999991416931	QSARToolbox	0	-1	O=C([O-])Cn1nnc(CCCn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1n[nH+]c(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(CCCn2nnc(-c3ccccc3)n2)n[nH+]1,O=C(O)Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)[nH+]2)n1,O=C([O-])Cn1nnc(CCCn2n[nH+]c(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)n2)[nH+]1	O=C(O)[CH-]n1nnc(CCCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1	mol36312	O=C(O)Cn1nnc(CCCn2nnc(-c3ccccc3)n2)n1
3.00999999046326	QSARToolbox	0	-1	O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)[nH+]2)n1,O=C(O)Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(CCn2nnc(-c3ccccc3)n2)n[nH+]1,O=C([O-])Cn1n[nH+]c(CCn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)n2)[nH+]1,O=C([O-])Cn1nnc(CCn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1nnc(CCn2n[nH+]c(-c3ccccc3)n2)n1	O=C([O-])Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1,O=C(O)[CH-]n1nnc(CCn2nnc(-c3ccccc3)n2)n1	mol36313	O=C(O)Cn1nnc(CCn2nnc(-c3ccccc3)n2)n1
2.91000008583069	QSARToolbox	0	-1	O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1n[nH+]c(Cn2nnc(-c3ccccc3)n2)n1,O=C([O-])Cn1nc(Cn2nnc(-c3ccccc3)n2)n[nH+]1,O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)n2)[nH+]1,O=C([O-])Cn1nnc(Cn2nc(-c3ccccc3)n[nH+]2)n1,O=C([O-])Cn1nnc(Cn2n[nH+]c(-c3ccccc3)n2)n1,O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)[nH+]2)n1	O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C(O)[CH-]n1nnc(Cn2nnc(-c3ccccc3)n2)n1,O=C(O)Cn1nnc([CH-]n2nnc(-c3ccccc3)n2)n1	mol36314	O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1
3.30999994277954	QSARToolbox	0	-1	O=C([O-])Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1	O=C([O-])Cn1nnc(-c2ccc(Cl)cc2)n1,O=C(O)[CH-]n1nnc(-c2ccc(Cl)cc2)n1	mol26009	O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1
-4.5	AttenGpKa training set	2	1	OC(=[OH+])Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,OC(=[OH+])Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Cl)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Cl)cc2)[nH+][nH+]1	O=C(O)Cn1nc(-c2ccc(Cl)cc2)n[nH+]1,O=C(O)Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1n[nH+]c(-c2ccc(Cl)cc2)[nH+]1,O=C([O-])Cn1nc(-c2ccc(Cl)cc2)[nH+][nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,O=C([O-])Cn1[nH+]nc(-c2ccc(Cl)cc2)[nH+]1	mol26009	O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1
3.30999994277954	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nc(-c2ccccc2)n[nH+]1	O=C(O)[CH-]n1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)n1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1
-4.13	AttenGpKa training set	1	0	OC(=[OH+])Cn1nnc(-c2ccccc2)n1,O=C(O)Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nc(-c2ccccc2)[nH+][nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccccc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nc(-c2ccccc2)[nH+]1	O=C([O-])Cn1n[nH+]c(-c2ccccc2)n1,O=C([O-])Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nc(-c2ccccc2)n[nH+]1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1
2.95000004768372	QSARToolbox	0	-1	O=C([O-])Cn1n[nH+]nc1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCCn1n[nH+]c(-c2ccccc2)n1,O=C(O)Cn1nnnc1CCCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCCn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1nnnc1CCCn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1[nH+]nnc1CCCn1nnc(-c2ccccc2)n1	O=C([O-])Cn1nnnc1CCCn1nnc(-c2ccccc2)n1,O=C(O)[CH-]n1nnnc1CCCn1nnc(-c2ccccc2)n1	mol36315	O=C(O)Cn1nnnc1CCCn1nnc(-c2ccccc2)n1
3.00999999046326	QSARToolbox	0	-1	O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1n[nH+]nc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nnnc1CCn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1nnnc1CCn1n[nH+]c(-c2ccccc2)n1	O=C(O)[CH-]n1nnnc1CCn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1CCn1nnc(-c2ccccc2)n1	mol36316	O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1
2.96000003814697	QSARToolbox	0	-1	O=C([O-])Cn1nnnc1Cn1nc(-c2ccccc2)n[nH+]1,O=C([O-])Cn1nnnc1Cn1nnc(-c2ccccc2)[nH+]1,O=C([O-])Cn1n[nH+]nc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nn[nH+]c1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1[nH+]nnc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1Cn1n[nH+]c(-c2ccccc2)n1,O=C(O)Cn1nnnc1Cn1nnc(-c2ccccc2)n1	O=C(O)Cn1nnnc1[CH-]n1nnc(-c2ccccc2)n1,O=C(O)[CH-]n1nnnc1Cn1nnc(-c2ccccc2)n1,O=C([O-])Cn1nnnc1Cn1nnc(-c2ccccc2)n1	mol36317	O=C(O)Cn1nnnc1Cn1nnc(-c2ccccc2)n1
6.32999992370606	QSARToolbox	0	-1	O=C(O)[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O	O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-],O=C(O)[C-](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1O,O=C(O)[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O,O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1O,O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H](NCC[NH2+][C@H](C(=O)O)c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)[O-])c1ccccc1O)c1ccccc1[O-],O=C([O-])[C@@H]([NH2+]CC[NH2+][C@H](C(=O)O)c1ccccc1[O-])c1ccccc1[O-]	mol36318	O=C(O)[C@@H](NCCN[C@H](C(=O)O)c1ccccc1O)c1ccccc1O
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
6.15	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)[O-]	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
4.09	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	mol22598	O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
12.1099996566772	QSARToolbox	-1	-2	O=C([O-])[C@H]1[NH2+]CCC[C@H]1C(=O)[O-],O=C([O-])[C@H]1NCCC[C@H]1C(=O)O,O=C(O)[C@H]1NCCC[C@H]1C(=O)[O-]	O=C([O-])[C@H]1NCCC[C@H]1C(=O)[O-]	mol36319	O=C(O)[C@H]1NCCC[C@H]1C(=O)O
10.2700004577637	QSARToolbox	-1	-2	O=C(O)[C@@H]1CCN[C@H](C(=O)[O-])C1,O=C([O-])[C@@H]1CC[NH2+][C@H](C(=O)[O-])C1,O=C([O-])[C@@H]1CCN[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCN[C@H](C(=O)[O-])C1	mol36320	O=C(O)[C@@H]1CCN[C@H](C(=O)O)C1
10.0500001907349	QSARToolbox	-1	-2	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)NC1,O=C(O)[C@@H]1CC[C@@H](C(=O)[O-])NC1,O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])NC1	mol36321	O=C(O)[C@@H]1CC[C@@H](C(=O)O)NC1
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	O=C(O)[C-]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C@@H]1CC[C@](C(=O)[O-])(c2ccccc2)c2ccccc21,O=C([O-])[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	mol36322	O=C(O)[C@@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21
9.22999954223633	QSARToolbox	0	-1	O=C([O-])[C@@H]1C[C@@H](F)C[NH2+]1,O=C(O)[C@@H]1C[C@@H](F)CN1	O=C([O-])[C@@H]1C[C@@H](F)CN1	mol36323	O=C(O)[C@@H]1C[C@@H](F)CN1
5.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2	O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1C2	mol36324	O=C(O)[C@@H]1C[C@@H]2CC[C@H]1C2
4.11999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]1Cl	O=C([O-])[C@@H]1C[C@H]1Cl	mol36325	O=C(O)[C@@H]1C[C@H]1Cl
5.07999992370606	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]2CC[C@@H]1C2	O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1C2	mol36326	O=C(O)[C@@H]1C[C@H]2CC[C@@H]1C2
4.73000001907349	QSARToolbox	1	0	O=C(O)[C@@H]1Cc2[nH]c[nH+]c2CN1,O=C(O)[C@@H]1Cc2[nH]cnc2C[NH2+]1,OC(=[OH+])[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2C[NH2+]1	O=C(O)[C@@H]1Cc2[nH]cnc2CN1,O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	mol36327	O=C(O)[C@@H]1Cc2[nH]cnc2CN1
8.80000019073486	QSARToolbox	0	-1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)CN1,O=C(O)[C@@H]1Cc2c([n-]c3ccccc23)CN1	mol36328	O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
4.0	QSARToolbox	0	-1	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@@H]1Cc2ccccc2C[C@H]1C(=O)O	mol36329	O=C(O)[C@@H]1Cc2ccccc2C[C@H]1C(=O)O
3.25	QSARToolbox	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
1.91999995708466	QSARToolbox	0	-1	O=C(O)[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)O	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
2.145	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
3.305	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1O[C@H]1C(=O)O	O=C([O-])[C@@H]1O[C@H]1C(=O)[O-]	mol22529	O=C(O)[C@@H]1O[C@H]1C(=O)O
4.65999984741211	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@@H]2C=C[C@H]1CC2	mol36330	O=C(O)[C@@H]1[C@@H]2C=C[C@H]1CC2
4.07000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
5.66	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[O-]	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
4.07	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	mol22583	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
3.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
5.92000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
6.395	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.27	AttenGpKa training set	-1	-2	O=C(O)[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol22596	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.05999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	mol36331	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
5.73999977111816	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol36331	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
3.04999995231628	QSARToolbox	1	0	O=C(O)[C@@]12CC[NH2+]C[C@@H]1O2,OC(=[OH+])[C@@]12CCNC[C@@H]1O2	O=C(O)[C@@]12CCNC[C@@H]1O2,O=C([O-])[C@@]12CC[NH2+]C[C@@H]1O2	mol36332	O=C(O)[C@@]12CCNC[C@@H]1O2
2.63000011444092	QSARToolbox	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2,OC(=[OH+])[C@@]12CNCC[C@@H]1O2	O=C(O)[C@@]12CNCC[C@@H]1O2,O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol36333	O=C(O)[C@@]12CNCC[C@@H]1O2
8.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1cccc[nH+]1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CC[NH+](Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C(O)[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1	O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1,O=C([O-])[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)[O-])Cc1ccccn1,O=C([O-])[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1,O=C(O)[C@H](Cc1c[n-]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[n-]cn1)C(=O)O)Cc1ccccn1	mol36334	O=C(O)[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1
1.0900000333786	QSARToolbox	0	-1	O=C(O)[C@H](Cl)Br	O=C(O)[C-](Cl)Br,O=C([O-])[C@H](Cl)Br	mol36335	O=C(O)[C@H](Cl)Br
4.78999996185303	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
6.95	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
4.79	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H]2CC[C@H](CC2)[C@@H]1C(=O)[O-]	mol22597	O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O
3.95000004768372	QSARToolbox	0	-1	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	mol36336	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O
5.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol36336	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O
4.36999988555908	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
6.24	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
4.37	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCCC[C@@H]1C(=O)[O-]	mol22601	O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O
6.15999984741211	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
4.30000019073486	QSARToolbox	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
8.18	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
4.3	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCCC[C@@H]1C(=O)[O-]	mol22587	O=C(O)[C@H]1CCCCC[C@@H]1C(=O)O
10.539999961853	QSARToolbox	-1	-2	O=C(O)[C@H]1CCCN[C@@H]1C(=O)[O-],O=C([O-])[C@H]1CCC[NH2+][C@@H]1C(=O)[O-],O=C([O-])[C@H]1CCCN[C@@H]1C(=O)O	O=C([O-])[C@H]1CCCN[C@@H]1C(=O)[O-]	mol36337	O=C(O)[C@H]1CCCN[C@@H]1C(=O)O
4.30999994277954	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CCC[C@H](C(=O)O)C1	mol36338	O=C(O)[C@H]1CCC[C@H](C(=O)O)C1
3.96000003814697	QSARToolbox	0	-1	O=C(O)[C@H]1CCC[C@@H]1C(=O)O	O=C([O-])[C@H]1CCC[C@@H]1C(=O)O	mol36339	O=C(O)[C@H]1CCC[C@@H]1C(=O)O
4.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
4.1	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
5.46	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])C1	mol22560	O=C(O)[C@@H]1CCC[C@H](C(=O)O)C1
10.4499998092651	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[NH2+][C@H](C(=O)[O-])C1,O=C([O-])[C@H]1CCN[C@H](C(=O)O)C1,O=C(O)[C@H]1CCN[C@H](C(=O)[O-])C1	O=C([O-])[C@H]1CCN[C@H](C(=O)[O-])C1	mol36340	O=C(O)[C@H]1CCN[C@H](C(=O)O)C1
5.42000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CC[C@H](C(=O)O)C1	mol36341	O=C(O)[C@H]1CC[C@H](C(=O)O)C1
4.32000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)C1	O=C([O-])[C@H]1CC[C@H](C(=O)O)C1	mol36341	O=C(O)[C@H]1CC[C@H](C(=O)O)C1
3.9300000667572	QSARToolbox	0	-1	O=C(O)[C@@H]1C=C[C@@H](C(=O)O)CC1	O=C([O-])[C@@H]1C=C[C@@H](C(=O)O)CC1	mol36342	O=C(O)[C@@H]1C=C[C@@H](C(=O)O)CC1
4.34999990463257	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@H]1CC[C@H](C(=O)[O-])[Se]1	mol36343	O=C(O)[C@H]1CC[C@H](C(=O)O)[Se]1
3.46000003814697	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@H](C(=O)O)[Se]1	O=C([O-])[C@H]1CC[C@H](C(=O)[O-])[Se]1	mol36343	O=C(O)[C@H]1CC[C@H](C(=O)O)[Se]1
5.63000011444092	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC[C@@H]1C(=O)[O-]	mol36344	O=C(O)[C@H]1CC[C@@H]1C(=O)O
4.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1C=C[C@H](C(=O)O)CC1	O=C([O-])[C@@H]1C=C[C@H](C(=O)O)CC1	mol36345	O=C(O)[C@@H]1C=C[C@H](C(=O)O)CC1
10.3900003433228	QSARToolbox	-1	-2	O=C([O-])[C@H]1CC[C@@H](C(=O)O)NC1,O=C(O)[C@H]1CC[C@@H](C(=O)[O-])NC1,O=C([O-])[C@H]1CC[C@@H](C(=O)[O-])[NH2+]C1	O=C([O-])[C@H]1CC[C@@H](C(=O)[O-])NC1	mol36346	O=C(O)[C@H]1CC[C@@H](C(=O)O)NC1
4.07000017166138	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21	O=C([O-])[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C-]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21,O=C(O)[C@H]1CC[C@](C(=O)[O-])(c2ccccc2)c2ccccc21	mol36347	O=C(O)[C@H]1CC[C@](C(=O)O)(c2ccccc2)c2ccccc21
3.16000008583069	QSARToolbox	1	0	OC(=[OH+])[C@H]1C[NH2+]CC[C@@H]1[S-],OC(=[OH+])[C@H]1CNCC[C@@H]1S,O=C(O)[C@H]1C[NH2+]CC[C@@H]1S	O=C([O-])[C@H]1C[NH2+]CC[C@@H]1S,O=C(O)[C@H]1C[NH2+]CC[C@@H]1[S-],O=C(O)[C@H]1CNCC[C@@H]1S,OC(=[OH+])[C@H]1CNCC[C@@H]1[S-]	mol36348	O=C(O)[C@H]1CNCC[C@@H]1S
3.3199999332428	QSARToolbox	1	0	OC(=[OH+])[C@H]1CNCC[C@H]1S,OC(=[OH+])[C@H]1C[NH2+]CC[C@H]1[S-],O=C(O)[C@H]1C[NH2+]CC[C@H]1S	O=C(O)[C@H]1C[NH2+]CC[C@H]1[S-],O=C(O)[C@H]1CNCC[C@H]1S,OC(=[OH+])[C@H]1CNCC[C@H]1[S-],O=C([O-])[C@H]1C[NH2+]CC[C@H]1S	mol36349	O=C(O)[C@H]1CNCC[C@H]1S
3.79999995231628	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol36350	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
4.5	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	O=C([O-])[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1	mol36350	O=C(O)[C@H]1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1
2.50999999046326	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	O=C([O-])[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O,O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)[O-]	mol36351	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O
3.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1Cc2ccccc2C[C@H]1C(=O)O	O=C([O-])[C@H]1Cc2ccccc2C[C@H]1C(=O)O	mol36352	O=C(O)[C@H]1Cc2ccccc2C[C@H]1C(=O)O
4.94000005722046	QSARToolbox	-2	-3	O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-]	O=C([O-])[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C@H]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O,O=C(O)[C-]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCOCCO[C-](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)[O-]	mol36353	O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O
4.51999998092651	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
6.72	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
4.52	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-]	mol22582	O=C(O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O
4.65999984741211	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.76999998092651	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.55000019073486	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
6.77	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.66	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1CC2	mol22577	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1CC2
4.25	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol36354	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
7.03999996185303	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol36354	O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
2.08999991416931	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
7.38	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
2.09	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-]	mol22584	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
4.55999994277954	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1CC2	mol36355	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1CC2
4.46000003814697	QSARToolbox	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
6.63	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
4.46	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22578	O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
3.0699999332428	QSARToolbox	0	-1	N#C/C(=C\C(=O)O)c1ccccc1	N#C/C(=C\C(=O)[O-])c1ccccc1	mol22384	N#C/C(=C\C(=O)O)c1ccccc1
3.07	AttenGpKa training set	0	-1	N#C/C(=C\C(=O)O)c1ccccc1	N#C/C(=C\C(=O)[O-])c1ccccc1	mol22384	N#C/C(=C\C(=O)O)c1ccccc1
1.77999997138977	QSARToolbox	0	-1	O=C(O)/C=C(\Cl)C(=O)O	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
3.81	AttenGpKa training set	-1	-2	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	O=C([O-])/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
1.7	AttenGpKa training set	0	-1	O=C(O)/C=C(\Cl)C(=O)O	O=C([O-])/C=C(\Cl)C(=O)O,O=C(O)/C=C(\Cl)C(=O)[O-]	mol22541	O=C(O)/C=C(\Cl)C(=O)O
1.85000002384186	QSARToolbox	0	-1	O=C(O)/C=C(\O)C(F)(F)F	O=C([O-])/C=C(\O)C(F)(F)F,O=C(O)/C=C(\[O-])C(F)(F)F	mol36356	O=C(O)/C=C(\O)C(F)(F)F
1.88999998569489	QSARToolbox	0	-1	O=C(O)/C=C(\SC1CCCCC1)C(=O)O	O=C([O-])/C=C(\SC1CCCCC1)C(=O)O,O=C(O)/C=C(\SC1CCCCC1)C(=O)[O-]	mol36357	O=C(O)/C=C(\SC1CCCCC1)C(=O)O
1.89999997615814	QSARToolbox	0	-1	O=C(O)/C=C(/SC1CCCCC1)C(=O)O	O=C([O-])/C=C(/SC1CCCCC1)C(=O)O,O=C(O)/C=C(/SC1CCCCC1)C(=O)[O-]	mol36358	O=C(O)/C=C(/SC1CCCCC1)C(=O)O
3.52999997138977	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C(O)/C=C\C(=O)[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	mol36359	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1
3.44000005722046	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	O=C(O)/C=C\C(=O)[N-]c1ccc([N+](=O)[O-])cc1,O=C([O-])/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1	mol36359	O=C(O)/C=C\C(=O)Nc1ccc([N+](=O)[O-])cc1
4.13000011444092	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccccc1	O=C(O)/C=C\C(=O)[N-]c1ccccc1,O=C([O-])/C=C\C(=O)Nc1ccccc1	mol36360	O=C(O)/C=C\C(=O)Nc1ccccc1
4.07999992370606	QSARToolbox	0	-1	O=C(O)/C=C\C(=O)Nc1ccccc1	O=C(O)/C=C\C(=O)[N-]c1ccccc1,O=C([O-])/C=C\C(=O)Nc1ccccc1	mol36360	O=C(O)/C=C\C(=O)Nc1ccccc1
3.96000003814697	QSARToolbox	0	-1	O=C(O)/C=C\c1ccc2c(c1)OCO2	O=C([O-])/C=C\c1ccc2c(c1)OCO2	mol36361	O=C(O)/C=C\c1ccc2c(c1)OCO2
3.19000005722046	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(Br)cc1	O=C([O-])/C=C/C(=O)c1ccc(Br)cc1	mol36362	O=C(O)/C=C/C(=O)c1ccc(Br)cc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(Cl)cc1	O=C([O-])/C=C/C(=O)c1ccc(Cl)cc1	mol36363	O=C(O)/C=C/C(=O)c1ccc(Cl)cc1
3.27999997138977	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(F)cc1	O=C([O-])/C=C/C(=O)c1ccc(F)cc1	mol36364	O=C(O)/C=C/C(=O)c1ccc(F)cc1
3.55999994277954	QSARToolbox	0	-1	O=C(O)/C=C/C(=O)c1ccc(O)cc1	O=C([O-])/C=C/C(=O)c1ccc(O)cc1,O=C(O)/C=C/C(=O)c1ccc([O-])cc1	mol36365	O=C(O)/C=C/C(=O)c1ccc(O)cc1
11.8000001907349	QSARToolbox	-3	-4	O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)[O-])[nH]c3c(Cl)cccc23)c2ccccc21,O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)O)[n-]c3c(Cl)cccc23)c2ccccc21	O=C1OC(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21	mol36366	O=C1OC(c2c(C(=O)O)[nH]c3c(Cl)cccc23)(c2c(C(=O)O)[nH]c3c(Cl)cccc23)c2ccccc21
10.1999998092651	QSARToolbox	-2	-3	O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)O)[n-]c3c(Cl)cccc23)c2ccccc21,O=C1O[C@@](c2c[nH]c3ccccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21,O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)[O-])[nH]c3c(Cl)cccc23)c2ccccc21	O=C1O[C@@](c2c[n-]c3ccccc23)(c2c(C(=O)[O-])[n-]c3c(Cl)cccc23)c2ccccc21	mol36367	O=C1OC(c2c[nH]c3ccccc23)(c2c(C(=O)O)[nH]c3c(Cl)cccc23)c2ccccc21
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23263	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
3.93	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23263	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOCCOC2
3.94000005722046	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23260	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2
3.94	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2	mol23260	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOCCOC2
3.79999995231628	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	mol23259	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2
3.8	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2	mol23259	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOCCOCCOC2
4.38000011444092	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOC2	mol23255	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2
4.38	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOCCOC2	mol23255	O=C(O)c1c2cccc1COCCOCCOCCOCCOCCOC2
5.30999994277954	QSARToolbox	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOC2	mol23222	O=C(O)c1c2cccc1COCCOCCOCCOC2
5.80000019073486	QSARToolbox	0	-1	O=C([O-])c1c2cccc1COCCOCc1cccc([nH+]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2	O=C(O)c1c2cccc1COCCOCc1cccc(n1)[CH-]OCCOC2,O=C([O-])c1c2cccc1COCCOCc1cccc(n1)COCCOC2	mol36368	O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2
3.59999990463257	QSARToolbox	0	-1	O=C([O-])c1c2cccc1COCCOCc1cccc([nH+]1)COCCOC2,O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2	O=C(O)c1c2cccc1COCCOCc1cccc(n1)[CH-]OCCOC2,O=C([O-])c1c2cccc1COCCOCc1cccc(n1)COCCOC2	mol36368	O=C(O)c1c2cccc1COCCOCc1cccc(n1)COCCOC2
2.49000000953674	QSARToolbox	0	-1	O=C(O)c1cc(Br)c(Br)o1	O=C([O-])c1cc(Br)c(Br)o1	mol36369	O=C(O)c1cc(Br)c(Br)o1
4.51000022888184	QSARToolbox	0	-1	O=Cc1cc(C(=O)O)c2cccccc1-2	O=Cc1cc(C(=O)[O-])c2cccccc1-2	mol36370	O=Cc1cc(C(=O)O)c2cccccc1-2
7.90999984741211	QSARToolbox	-1	-2	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
0.58	AttenGpKa training set	0	-1	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
7.91	AttenGpKa training set	-1	-2	O=Cc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1,O=Cc1cc(C(=O)O)c([O-])c([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])c([O-])c([N+](=O)[O-])c1	mol22927	O=Cc1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
3.09999990463257	QSARToolbox	0	-1	O=C(O)c1cc(Cl)cs1	O=C([O-])c1cc(Cl)cs1	mol36371	O=C(O)c1cc(Cl)cs1
6.40000009536743	QSARToolbox	0	-1	O=C(O)c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-]	O=C([O-])c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-],O=C(O)c1cc([N-]C(=O)C(F)(F)F)ccc1[N+](=O)[O-]	mol36372	O=C(O)c1cc(NC(=O)C(F)(F)F)ccc1[N+](=O)[O-]
6.96000003814697	QSARToolbox	-1	-2	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
0.0	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
6.96	AttenGpKa training set	-1	-2	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-],O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1[O-]	mol23144	O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O
8.85000038146973	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
1.33	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
8.85	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1O,O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1[O-]	O=C([O-])c1cc([N+](=O)[O-])cc(Cl)c1[O-]	mol22959	O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1O
10.3999996185303	QSARToolbox	-1	-2	O=C(O)c1cc([N+](=O)[O-])ccc1[N-]C(=O)C(F)(F)F,O=C([O-])c1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F	O=C([O-])c1cc([N+](=O)[O-])ccc1[N-]C(=O)C(F)(F)F	mol36373	O=C(O)c1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F
10.6499996185303	QSARToolbox	-1	-2	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	mol30883	O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
11.09	AttenGpKa training set	-1	-2	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2cccc([N+](=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1[O-]	mol30883	O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
1.91999995708466	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1	O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1	mol36374	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccc(Cl)cc1
2.14000010490417	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1	mol36375	O=C(O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)c1ccccc1
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1S	O=C([O-])c1cc([N+](=O)[O-])ccc1S,O=C(O)c1cc([N+](=O)[O-])ccc1[S-]	mol36376	O=C(O)c1cc([N+](=O)[O-])ccc1S
3.75999999046326	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O	mol36377	O=C(O)c1cc([N+](=O)[O-])ccc1SSc1ccc([N+](=O)[O-])cc1C(=O)O
7.59000015258789	QSARToolbox	0	-1	O=C(O)c1cc2ccc1CCc1ccc(cc1)CC2	O=C([O-])c1cc2ccc1CCc1ccc(cc1)CC2	mol36379	O=C(O)c1cc2ccc1CCc1ccc(cc1)CC2
7.28000020980835	QSARToolbox	0	-1	O=C(O)c1cc2ccc1CCc1ccc(c(Br)c1)CC2	O=C([O-])c1cc2ccc1CCc1ccc(c(Br)c1)CC2	mol36380	O=C(O)c1cc2ccc1CCc1ccc(c(Br)c1)CC2
10.8800001144409	QSARToolbox	-1	-2	O=C([O-])c1ccc(Br)cc1C(=O)Nc1ccccc1,O=C(O)c1ccc(Br)cc1C(=O)[N-]c1ccccc1	O=C([O-])c1ccc(Br)cc1C(=O)[N-]c1ccccc1	mol36381	O=C(O)c1ccc(Br)cc1C(=O)Nc1ccccc1
6.40000009536743	QSARToolbox	-1	-2	O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2[NH+]1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1	O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C(O)=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1,O=C1C(=Cc2sc3ccccc3[n+]2[CH-]c2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1,O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)[O-])cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)[O-])cc1	mol36382	O=C1C(=Cc2sc3ccccc3[n+]2Cc2ccc(C(=O)O)cc2)C([O-])=C1C=C1Sc2ccccc2N1Cc1ccc(C(=O)O)cc1
7.25	QSARToolbox	0	-1	O=C1C[S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+](O)C1,O=C1[CH-][S@@+](O)[C@]2(CCOc3ccc(F)cc32)C1	O=C1[CH-][S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+]([O-])C1,O=C1[CH-][S@@+](O)[C@@]2([CH-]1)CCOc1ccc(F)cc12	mol36383	O=C1C[S+]([O-])[C@]2(CCOc3ccc(F)cc32)C1
6.59999990463257	QSARToolbox	0	-1	O=C1C[S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+](O)C1,O=C1[CH-][S@@+](O)[C@]2(CCOc3ccc(F)cc32)C1	O=C1[CH-][S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1,O=C1[CH-][C@@]2(CCOc3ccc(F)cc32)[S@+]([O-])C1,O=C1[CH-][S@@+](O)[C@@]2([CH-]1)CCOc1ccc(F)cc12	mol36383	O=C1C[S+]([O-])[C@]2(CCOc3ccc(F)cc32)C1
11.3599996566772	QSARToolbox	0	-1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2[N-]1	mol36384	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1
1.95000004768372	QSARToolbox	1	0	[OH+]=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1,O=C1C[NH+]=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1	mol36384	O=C1CN=C(c2c(F)cccc2F)c2ccc(Cl)cc2N1
11.6400003433228	QSARToolbox	0	-1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2[N-]1	mol36385	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1
1.62999999523163	QSARToolbox	1	0	[OH+]=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1	mol36385	O=C1CN=C(c2c(F)cccc2F)c2cc(Cl)ccc2N1
5.57299995422363	QSARToolbox	0	-1	Fc1cccc(Nc2nnn[nH]2)c1	Fc1cccc([N-]c2nnn[nH]2)c1,Fc1cccc(Nc2nnn[n-]2)c1	mol36386	Fc1cccc(Nc2nnn[nH]2)c1
11.1999998092651	QSARToolbox	0	-1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2[N-]1	mol36387	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1
2.25999999046326	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1,[OH+]=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1	mol36387	O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1
10.6999998092651	QSARToolbox	0	-1	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc([N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(NC(=N)[N-][N+](=O)[O-])cc1,CN(C)c1ccc(NC(=[N-])N[N+](=O)[O-])cc1	mol28085	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1
10.7	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc([N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(NC(=N)[N-][N+](=O)[O-])cc1,CN(C)c1ccc(NC(=[N-])N[N+](=O)[O-])cc1	mol28085	CN(C)c1ccc(NC(=N)N[N+](=O)[O-])cc1
7.80000019073486	QSARToolbox	1	0	C[NH+](C)c1ccc(NC(=O)CN2CCCCC2)cc1,CN(C)c1ccc(NC(=O)C[NH+]2CCCCC2)cc1,CN(C)c1ccc(NC(=[OH+])CN2CCCCC2)cc1	CN(C)c1ccc(NC(=O)CN2CCCCC2)cc1	mol36388	CN(C)c1ccc(NC(=O)CN2CCCCC2)cc1
8.01000022888184	QSARToolbox	-1	-2	CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1,CN(C)c1ccc(NS(=O)(=O)c2ccc(O[CH-]C(=O)O)cc2)c(-c2nc3ccccc3[n-]2)c1,CN(C)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c(-c2nc3ccccc3[nH]2)c1	mol36389	CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)c(-c2nc3ccccc3[nH]2)c1
5.03999996185303	QSARToolbox	2	1	CN(C)c1ccc([NH2+]c2ccc3c[n+]4ccccc4cc3c2)cc1,C[NH+](C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1	CN(C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1	mol36390	CN(C)c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
7.30000019073486	QSARToolbox	0	-1	Cc1ccccc1/C=C/c1ccc([NH+](C)C)c(OS(=O)(=O)[O-])c1,Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)O)c1	Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)[O-])c1	mol36391	Cc1ccccc1/C=C/c1ccc(N(C)C)c(OS(=O)(=O)O)c1
9.64999961853027	QSARToolbox	0	-1	C[NH+](C)c1ccc(C(=N[O-])C(F)(F)F)cc1,CN(C)c1ccc(C(=NO)C(F)(F)F)cc1	CN(C)c1ccc(C(=N[O-])C(F)(F)F)cc1	mol36392	CN(C)c1ccc(C(=NO)C(F)(F)F)cc1
12.3699998855591	QSARToolbox	0	-1	CN(C)c1ccc([C@H](O)C(F)(F)F)cc1	CN(C)c1ccc([C@H]([O-])C(F)(F)F)cc1	mol36393	CN(C)c1ccc(C(O)C(F)(F)F)cc1
4.80000019073486	QSARToolbox	0	-1	CN(C)c1ccc([C@@H](C=[N+]([O-])O)SCCO)cc1,CN(C)c1ccc([C-](C=[N+](O)O)SCCO)cc1,C[NH+](C)c1ccc([C@@H](C=[N+]([O-])[O-])SCCO)cc1,CN(C)c1ccc([C@@H](C=[N+](O)O)SCC[O-])cc1	CN(C)c1ccc([C-](C=[N+]([O-])O)SCCO)cc1,CN(C)c1ccc([C@@H](C=[N+]([O-])[O-])SCCO)cc1,CN(C)c1ccc([C-](C=[N+](O)O)SCC[O-])cc1,CN(C)c1ccc([C@@H](C=[N+]([O-])O)SCC[O-])cc1	mol36394	CN(C)c1ccc(C(C=[N+]([O-])O)SCCO)cc1
3.32999992370605	QSARToolbox	1	0	CN(C)c1ccc(C=NNC(=[OH+])c2ccncc2)cc1,C[NH+](C)c1ccc(C=NNC(=O)c2ccncc2)cc1,CN(C)c1ccc(C=[NH+]NC(=O)c2ccncc2)cc1,CN(C)c1ccc(C=NNC(=O)c2cc[nH+]cc2)cc1	CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1	mol36395	CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1
1.62999999523163	QSARToolbox	2	1	Cc1cc[nH+]c(N=Cc2ccc([NH+](C)C)cc2)n1,Cc1ccnc([NH+]=Cc2ccc(N(C)C)cc2)[nH+]1,Cc1ccnc(N=Cc2ccc([NH+](C)C)cc2)[nH+]1,Cc1ccnc([NH+]=Cc2ccc([NH+](C)C)cc2)n1,Cc1cc[nH+]c(N=Cc2ccc(N(C)C)cc2)[nH+]1,Cc1cc[nH+]c([NH+]=Cc2ccc(N(C)C)cc2)n1	Cc1cc[nH+]c(N=Cc2ccc(N(C)C)cc2)n1,Cc1ccnc([NH+]=Cc2ccc(N(C)C)cc2)n1,Cc1ccnc(N=Cc2ccc([NH+](C)C)cc2)n1,Cc1ccnc(N=Cc2ccc(N(C)C)cc2)[nH+]1	mol36396	Cc1ccnc(N=Cc2ccc(N(C)C)cc2)n1
1.62000000476837	QSARToolbox	2	1	CN(C)c1ccc(C=Nc2[nH+]ccc[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2nccc[nH+]2)cc1,C[NH+](C)c1ccc(C=[NH+]c2ncccn2)cc1,CN(C)c1ccc(C=[NH+]c2nccc[nH+]2)cc1	CN(C)c1ccc(C=Nc2nccc[nH+]2)cc1,CN(C)c1ccc(C=[NH+]c2ncccn2)cc1,C[NH+](C)c1ccc(C=Nc2ncccn2)cc1	mol36397	CN(C)c1ccc(C=Nc2ncccn2)cc1
2.0699999332428	QSARToolbox	1	0	Cc1ccc(N=[NH+]c2ccc(N(C)C)cc2)cc1Cl,Cc1ccc(N=Nc2ccc([NH+](C)C)cc2)cc1Cl	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1Cl	mol36398	Cc1ccc(N=Nc2ccc(N(C)C)cc2)cc1Cl
2.17000007629395	QSARToolbox	2	1	Cc1cc([NH+]=Nc2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc(N=[NH+]c2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc([NH+]=[NH+]c2ccc(N(C)C)cc2)ccc1Cl	Cc1cc(N=Nc2ccc([NH+](C)C)cc2)ccc1Cl,Cc1cc(N=[NH+]c2ccc(N(C)C)cc2)ccc1Cl	mol36399	Cc1cc(N=Nc2ccc(N(C)C)cc2)ccc1Cl
1.86000001430511	QSARToolbox	1	0	C[NH+](C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(Cl)c(Cl)c2)cc1	CN(C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1	mol36400	CN(C)c1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1
4.80000019073486	QSARToolbox	0	-1	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)O)cc2)cc1,CN(C)c1ccc([NH+]=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(N=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1,CN(C)c1ccc(N=[NH+]c2ccc(/C=C/C(=O)[O-])cc2)cc1	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)[O-])cc2)cc1	mol36401	CN(C)c1ccc(N=Nc2ccc(/C=C/C(=O)O)cc2)cc1
4.69999980926514	QSARToolbox	1	0	CN(C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)O)c2)cc1,CN(C)c1ccc(N=Nc2cccc(/C=C/C(O)=[OH+])c2)cc1,CN(C)c1ccc([NH+]=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1	CN(C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1,C[NH+](C)c1ccc(N=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc([NH+]=Nc2cccc(/C=C/C(=O)[O-])c2)cc1,CN(C)c1ccc(N=[NH+]c2cccc(/C=C/C(=O)[O-])c2)cc1	mol36402	CN(C)c1ccc(N=Nc2cccc(/C=C/C(=O)O)c2)cc1
10.6999998092651	QSARToolbox	0	-1	CN(C)c1ccc([C](O)c2ccc(N(C)C)cc2)cc1	""	mol36403	CN(C)c1ccc([C](O)c2ccc(N(C)C)cc2)cc1
10.1999998092651	QSARToolbox	0	-1	CN(C)c1ccc([C](O)c2ccccc2)cc1	""	mol36404	CN(C)c1ccc([C](O)c2ccccc2)cc1
12.0900001525879	QSARToolbox	3	1	C[NH+](C)c1ccc(/C=C2\NC(=[OH+])N(c3ccccc3)C2=[OH+])cc1	CN(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=[OH+])cc1,CN(C)c1ccc(/C=C2\NC(=[OH+])N(c3ccccc3)C2=O)cc1,C[NH+](C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1	mol36405	CN(C)c1ccc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1
7.05000019073486	QSARToolbox	1	0	CN(C)c1ccc(/C=N/CC/N=C/c2ccc([NH+](C)C)cc2)cc1,CN(C)c1ccc(/C=N/CC/[NH+]=C/c2ccc(N(C)C)cc2)cc1	CN(C)c1ccc(/C=N/CC/N=C/c2ccc(N(C)C)cc2)cc1	mol36406	CN(C)c1ccc(/C=N/CC/N=C/c2ccc(N(C)C)cc2)cc1
9.19999980926514	QSARToolbox	0	-1	CN(C)c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1	CN(C)c1ccc(/C=N/[N-]C(=N)N[N+](=O)[O-])cc1,CN(C)c1ccc(/C=N/NC(=[N-])N[N+](=O)[O-])cc1,CN(C)c1ccc(/C=N/NC(=N)[N-][N+](=O)[O-])cc1	mol36407	CN(C)c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1
5.05999994277954	QSARToolbox	0	-1	C[NH+](C)c1ccc(/N=N/c2ccc(CCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N/c2ccc(CCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(CCC(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(CCC(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(CCC(=O)[O-])cc2)cc1	mol36408	CN(C)c1ccc(/N=N/c2ccc(CCC(=O)O)cc2)cc1
2.59999990463257	QSARToolbox	1	0	CC(=O)Oc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1,CC(=[OH+])Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,CC(=O)Oc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1	CC(=O)Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1	mol36409	CC(=O)Oc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
4.19999980926514	QSARToolbox	0	-1	CN(C)c1ccc(/[NH+]=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(C(=O)[N-]CC(=O)O)cc2)cc1,CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	mol36410	CN(C)c1ccc(/N=N/c2ccc(C(=O)NCC(=O)O)cc2)cc1
2.07999992370605	QSARToolbox	1	0	C[NH+](C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1	CN(C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1	mol36411	CN(C)c1ccc(/N=N/c2ccc(C(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1
1.25	QSARToolbox	2	1	C[NH+](C)c1ccc(/[NH+]=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1	mol36412	CN(C)c1ccc(/N=N/c2ccccc2C(=O)NC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
10.5	QSARToolbox	-1	-2	CN(C)c1ccc2c(c1)[C@@](O)(O[O-])N=NC2=O	CN(C)c1ccc2c(c1)[C@@]([O-])(O[O-])N=NC2=O	mol24867	CN(C)c1ccc2c(c1)C(O)(OO)N=NC2=O
5.07000017166138	QSARToolbox	1	0	C[NH+](C)c1ccc2c3c(cccc13)CC2	CN(C)c1ccc2c3c(cccc13)CC2	mol23876	CN(C)c1ccc2c3c(cccc13)CC2
12.7600002288818	QSARToolbox	0	-1	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2	mol36413	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
4.59999990463257	QSARToolbox	2	1	C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,CN(C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=[OH+])N2,C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	CN(C)c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2,C[NH+](C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2	mol36413	CN(C)c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2
8.89000034332275	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
5.40000009536743	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
5.69999980926514	QSARToolbox	1	0	Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2,Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2,Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2,Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2	mol36414	Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2
6.90000009536743	QSARToolbox	0	-1	C[NH+](C)c1ccc2ccccc2c1OS(=O)(=O)[O-],CN(C)c1ccc2ccccc2c1OS(=O)(=O)O	CN(C)c1ccc2ccccc2c1OS(=O)(=O)[O-]	mol36415	CN(C)c1ccc2ccccc2c1OS(=O)(=O)O
10.6000003814697	QSARToolbox	0	-1	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC([NH-])=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC([NH-])=O)CCN(CC(N)=O)CC3)cccc12,CN(C)c1cccc2c(S(=O)(=O)[N-]CCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12	mol36416	CN(C)c1cccc2c(S(=O)(=O)NCCN3CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC3)cccc12
9.44999980926514	QSARToolbox	0	-1	C[NH+](C)c1ccccc1C(=N[O-])C(F)(F)F,CN(C)c1ccccc1C(=NO)C(F)(F)F	CN(C)c1ccccc1C(=N[O-])C(F)(F)F	mol36417	CN(C)c1ccccc1C(=NO)C(F)(F)F
2.96000003814697	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
2.79999995231628	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
2.6800000667572	QSARToolbox	0	-1	C[NH+](C)c1ccccc1S(=O)(=O)[O-],CN(C)c1ccccc1S(=O)(=O)O	CN(C)c1ccccc1S(=O)(=O)[O-]	mol36418	CN(C)c1ccccc1S(=O)(=O)O
9.39999961853027	QSARToolbox	0	-1	CN(C)c1cc[nH+]cc1C(=O)[O-],C[NH+](C)c1ccncc1C(=O)[O-],CN(C)c1ccncc1C(=O)O	CN(C)c1ccncc1C(=O)[O-]	mol36419	CN(C)c1ccncc1C(=O)O
3.52999997138977	QSARToolbox	1	0	C[NH+](C)c1ccsc1	CN(C)c1ccsc1	mol36420	CN(C)c1ccsc1
8.76000022888184	QSARToolbox	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
8.76	AttenGpKa training set	1	0	CN(C)c1nc(N)c(C(=O)NC(N)=[NH2+])nc1Cl,CN(C)c1[nH+]c(N)c(C(=O)NC(=N)N)nc1Cl,C[NH+](C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl,CN(C)c1nc(N)c(C(=O)NC(=N)N)[nH+]c1Cl,CN(C)c1nc(N)c(C(=[OH+])NC(=N)N)nc1Cl,CN(C)c1nc([NH3+])c(C(=O)NC(=N)N)nc1Cl	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl	mol29680	CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
8.34000015258789	QSARToolbox	0	-1	CN(C)c1nc(-c2ccccc2)[nH+]c2c([O-])cccc12,C[NH+](C)c1nc(-c2ccccc2)nc2c([O-])cccc12,CN(C)c1[nH+]c(-c2ccccc2)nc2c([O-])cccc12,CN(C)c1nc(-c2ccccc2)nc2c(O)cccc12	CN(C)c1nc(-c2ccccc2)nc2c([O-])cccc12	mol26320	CN(C)c1nc(-c2ccccc2)nc2c(O)cccc12
5.80000019073486	QSARToolbox	1	0	CN(C)c1nc(N2CCCCC2)nc2c([NH+](C)C)nc(N3CCCCC3)nc12,CN(C)c1nc([NH+]2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12,CN(C)c1nc(N2CCCCC2)[nH+]c2c(N(C)C)nc(N3CCCCC3)nc12,CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)[nH+]c(N3CCCCC3)nc12	CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12	mol36421	CN(C)c1nc(N2CCCCC2)nc2c(N(C)C)nc(N3CCCCC3)nc12
0.200000002980232	QSARToolbox	1	0	CN(CC(=O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccc(Br)cc1,CN(CC(=[OH+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccc(Br)cc1,C[NH+](CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	mol36422	CN(CC(=O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
0.660000026226044	QSARToolbox	1	0	C[NH+](CC(F)(F)C(F)F)c1ccccc1	CN(CC(F)(F)C(F)F)c1ccccc1	mol36424	CN(CC(F)(F)C(F)F)c1ccccc1
12.1300001144409	QSARToolbox	0	-1	CN(CC(F)(F)F)c1ccc([C@H](O)C(F)(F)F)cc1	CN(CC(F)(F)F)c1ccc([C@H]([O-])C(F)(F)F)cc1	mol36425	CN(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
8.14999961853027	QSARToolbox	0	-1	CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])[nH+]1,CN(CC(=O)O)Cc1cccc(C[NH+](C)CC(=O)[O-])n1,C[NH+](CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])n1,CN(CC(=O)O)Cc1cccc(CN(C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)O)[nH+]1	CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)[O-])[nH+]1,CN(CC(=O)[O-])Cc1cccc(CN(C)CC(=O)O)n1,CN(CC(=O)[O-])Cc1cccc(C[NH+](C)CC(=O)[O-])n1	mol36426	CN(CC(=O)O)Cc1cccc(CN(C)CC(=O)O)n1
1.45000004768372	QSARToolbox	1	0	CN(C[C@H]([OH2+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccc(Br)cc1,C[NH+](C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccc(Br)cc1	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	mol36427	CN(CC(O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
1.70000004768372	QSARToolbox	1	0	Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=[OH+])cc1,Cc1ccc([NH+](C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1,Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=[OH+])c3ccccc3C2=O)cc1,Cc1ccc(N(C)C[C@@H]([OH2+])C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	Cc1ccc(N(C)C[C@@H](O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1	mol36428	Cc1ccc(N(C)CC(O)C2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
1.62000000476837	QSARToolbox	1	0	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccccc1,CN(C[C@H]([OH2+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1,CN(C[C@H](O)C1=C(c2ccccc2)C(=[OH+])c2ccccc2C1=O)c1ccccc1,C[NH+](C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1	CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1	mol36429	CN(CC(O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
2.0	QSARToolbox	1	0	CN(CCC#[NH+])CC(F)(F)F,C[NH+](CCC#N)CC(F)(F)F	CN(CCC#N)CC(F)(F)F	mol36430	CN(CCC#N)CC(F)(F)F
9.47999954223633	QSARToolbox	-1	-2	CN(CCC(=O)[O-])CCC(=O)O,C[NH+](CCC(=O)[O-])CCC(=O)[O-]	CN(CCC(=O)[O-])CCC(=O)[O-]	mol36431	CN(CCC(=O)O)CCC(=O)O
9.0	QSARToolbox	0	-1	CN(CCC(=O)[O-])c1cc[nH+]cc1,C[NH+](CCC(=O)[O-])c1ccncc1,CN(CCC(=O)O)c1ccncc1	CN(CCC(=O)[O-])c1ccncc1	mol36432	CN(CCC(=O)O)c1ccncc1
8.40999984741211	QSARToolbox	1	0	CN(CCCNC(=[OH+])C=NO)Cc1ccccc1,CN(CCCNC(=O)C=[NH+]O)Cc1ccccc1,C[NH+](CCCNC(=O)C=NO)Cc1ccccc1	C[NH+](CCCNC(=O)C=N[O-])Cc1ccccc1,CN(CCCNC(=O)C=NO)Cc1ccccc1	mol36433	CN(CCCNC(=O)C=NO)Cc1ccccc1
3.04999995231628	QSARToolbox	2	1	CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,C[NH+](CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CCN(CC(O)=[OH+])CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(O)=[OH+],CN(CC[NH+](C)CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],CN(CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](C)CCN(CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O	CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](C)CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,CN(CCN(C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)[O-],CN(CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CN(CC[NH+](C)CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(C)CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(=O)O,CN(CC[NH+](C)CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](C)CCN(CC(=O)O)CC(=O)O	mol36434	CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
4.90999984741211	QSARToolbox	0	-1	CN(CCN(C)CCP(=O)(O)O)CCP(=O)(O)O,C[NH+](CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])[O-],C[NH+](CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)([O-])O)CCP(=O)(O)O	CN(CC[NH+](C)CCP(=O)(O)O)CCP(=O)([O-])[O-],CN(CCN(C)CCP(=O)(O)O)CCP(=O)([O-])O,C[NH+](CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])[O-],CN(CC[NH+](C)CCP(=O)([O-])O)CCP(=O)([O-])O,CN(CC[NH+](C)CCP(=O)([O-])[O-])CCP(=O)(O)O,CN(C[CH-]P(=O)(O)O)CCN(C)CCP(=O)(O)O	mol36435	CN(CCN(C)CCP(=O)(O)O)CCP(=O)(O)O
1.63999998569489	QSARToolbox	3	2	CN(CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,CN(CC[NH+](C)CCN(C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(O)=[OH+])cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,C[NH+](CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(=O)O)cc1)Cc1ccc(C(O)=[OH+])cc1	C[NH+](CC[NH+](C)Cc1ccc(C(=O)[O-])cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(O)=[OH+])cc1,CN(CC[NH+](C)CC[NH+](C)Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)Cc1ccc(C(=O)O)cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1,CN(CC[NH+](C)CCN(C)Cc1ccc(C(O)=[OH+])cc1)Cc1ccc(C(=O)O)cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CCN(C)Cc1ccc(C(O)=[OH+])cc1,CN(CCN(C)Cc1ccc(C(O)=[OH+])cc1)CC[NH+](C)Cc1ccc(C(=O)O)cc1	mol36436	CN(CCN(C)Cc1ccc(C(=O)O)cc1)CCN(C)Cc1ccc(C(=O)O)cc1
2.79999995231628	QSARToolbox	1	0	CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+],CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,C[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O	CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O,CN(CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,CN(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O,C[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)[O-],C[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,C[NH+](CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O,CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O	mol36437	CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
0.140000000596046	QSARToolbox	2	1	CN(CC[NH2+]c1ccc2ccccc2c1)C(=[OH+])c1ccccc1	CN(CC[NH2+]c1ccc2ccccc2c1)C(=O)c1ccccc1,CN(CCNc1ccc2ccccc2c1)C(=[OH+])c1ccccc1	mol36438	CN(CCNc1ccc2ccccc2c1)C(=O)c1ccccc1
0.239999994635582	QSARToolbox	2	1	Cc1cccc([NH2+]CCN(C)C(=[OH+])c2ccccc2)c1	Cc1cccc([NH2+]CCN(C)C(=O)c2ccccc2)c1,Cc1cccc(NCCN(C)C(=[OH+])c2ccccc2)c1	mol36439	Cc1cccc(NCCN(C)C(=O)c2ccccc2)c1
0.0799999982118607	QSARToolbox	2	1	CN(CC[NH2+]c1ccccc1)C(=[OH+])c1ccccc1	CN(CCNc1ccccc1)C(=[OH+])c1ccccc1,CN(CC[NH2+]c1ccccc1)C(=O)c1ccccc1	mol36440	CN(CCNc1ccccc1)C(=O)c1ccccc1
5.69999980926514	QSARToolbox	0	-1	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1O,C[NH+](CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1[O-],CN(CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O	mol36441	CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1O
10.8500003814697	QSARToolbox	-1	-2	CC(=N[O-])C(=NO)C(=O)N(C)Cc1ccccc1,CC(=NO)C(=N[O-])C(=O)N(C)Cc1ccccc1	CC(=N[O-])C(=N[O-])C(=O)N(C)Cc1ccccc1	mol36442	CC(=NO)C(=NO)C(=O)N(C)Cc1ccccc1
2.44000005722046	QSARToolbox	2	1	CN(O)C(=[OH+])CN1CCN(CC(=[OH+])N(C)O)CC1,CN(O)C(=O)C[NH+]1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)C[NH+]1CCN(CC(=[OH+])N(C)O)CC1,CN(O)C(=O)CN1CC[NH+](CC(=[OH+])N(C)O)CC1	CN([O-])C(=O)C[NH+]1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)CN1CC[NH+](CC(=O)N(C)O)CC1,CN(O)C(=O)CN1CCN(CC(=[OH+])N(C)O)CC1	mol36443	CN(O)C(=O)CN1CCN(CC(=O)N(C)O)CC1
7.78000020980835	QSARToolbox	0	-1	CN(O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc(Cl)cc([N+](=O)[O-])c1	mol36444	CN(O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
7.40999984741211	QSARToolbox	0	-1	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31458	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
7.41	AttenGpKa training set	0	-1	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	CN([O-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31458	CN(O)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.0600004196167	QSARToolbox	0	-1	CN(O)C(=O)c1ccc(C(F)(F)F)cc1	CN([O-])C(=O)c1ccc(C(F)(F)F)cc1	mol31448	CN(O)C(=O)c1ccc(C(F)(F)F)cc1
8.06	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(C(F)(F)F)cc1	CN([O-])C(=O)c1ccc(C(F)(F)F)cc1	mol31448	CN(O)C(=O)c1ccc(C(F)(F)F)cc1
4.84999990463257	QSARToolbox	1	0	CN(C1=[NH+]SC(c2ccccc2)=NS1)c1ccccc1,CN(C1=NSC(c2ccccc2)=[NH+]S1)c1ccccc1	CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1	mol36445	CN(C1=NSC(c2ccccc2)=NS1)c1ccccc1
4.30000019073486	QSARToolbox	0	-1	Cc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1	Cc1ccc(CCC[c-]2c(=O)n(C)c(=O)n(C)c2=O)cc1	mol36447	Cc1ccc(CCCC2C(=O)N(C)C(=O)N(C)C2=O)cc1
3.70000004768372	QSARToolbox	0	-1	CN1C(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	Cn1c(=O)[c-](CCCc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	mol36448	CN1C(=O)C(CCCc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O
3.16000008583069	QSARToolbox	0	-1	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)O)C1=O	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)[O-])C1=O	mol27577	CN1C(=O)C(Cc2ccccc2)N(CC(=O)O)C1=O
3.16	AttenGpKa training set	0	-1	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)O)C1=O	CN1C(=O)[C@@H](Cc2ccccc2)N(CC(=O)[O-])C1=O	mol27577	CN1C(=O)C(Cc2ccccc2)N(CC(=O)O)C1=O
1.79999995231628	QSARToolbox	2	1	CN1C(=[OH+])CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=O)C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=[OH+])C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc21	CN1C(=O)C[NH2+]/N=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=[OH+])CN/N=C(/c2ccccc2)c2cc(Br)ccc21,CN1C(=O)CN/[NH+]=C(/c2ccccc2)c2cc(Br)ccc21	mol36449	CN1C(=O)CN/N=C(/c2ccccc2)c2cc(Br)ccc21
1.79999995231628	QSARToolbox	2	1	CN1C(=O)C[NH2+]/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=[OH+])C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=[OH+])CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21	CN1C(=[OH+])CN/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)C[NH2+]/N=C(/c2ccccc2)c2cc(Cl)ccc21,CN1C(=O)CN/[NH+]=C(/c2ccccc2)c2cc(Cl)ccc21	mol36450	CN1C(=O)CN/N=C(/c2ccccc2)c2cc(Cl)ccc21
2.50999999046326	QSARToolbox	1	0	CN1C(=O)CSc2[nH+]cnc(N3CCCCC3)c21,CN1C(=O)CSc2ncnc([NH+]3CCCCC3)c21,CN1C(=[OH+])CSc2ncnc(N3CCCCC3)c21,CN1C(=O)CSc2nc[nH+]c(N3CCCCC3)c21	CN1C(=O)CSc2ncnc(N3CCCCC3)c21	mol36451	CN1C(=O)CSc2ncnc(N3CCCCC3)c21
5.5	QSARToolbox	0	-1	Cc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1	Cc1ccc(P2(=O)[N-]C(=O)N(C)C(=O)N2)cc1	mol36452	Cc1ccc(P2(=O)NC(=O)N(C)C(=O)N2)cc1
4.75	QSARToolbox	1	0	""	CN1C(=O)NP(=O)(c2ccc([N+](=O)[O-])cc2)NC1=O	mol36453	CN1C(=O)NP(=O)(c2ccc([N+](=O)[O-])cc2)NC1=O
5.44999980926514	QSARToolbox	0	-1	CN1C(=O)NP(=O)(c2ccccc2)NC1=O	CN1C(=O)[N-]P(=O)(c2ccccc2)NC1=O	mol36454	CN1C(=O)NP(=O)(c2ccccc2)NC1=O
7.42999982833862	QSARToolbox	1	0	CN1C(=[OH+])/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21,CN1C(=O)/C(=[NH+]/NC(N)=[SH+])c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N/NC(N)=[SH+])c2cc(S(=O)(=O)O)ccc21,CN1C(=O)/C(=[NH+]/NC(N)=S)c2cc(S(=O)(=O)O)ccc21	CN1C(=O)/C(=N/NC(N)=[SH+])c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=[NH+]/NC(N)=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21	mol36455	CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21
10.7299995422363	QSARToolbox	-2	-3	CN1C(=O)/C(=N\NC([NH-])=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N\[N-]C(N)=S)c2cc(S(=O)(=O)[O-])ccc21,CN1C(=O)/C(=N\[N-]C([NH-])=S)c2cc(S(=O)(=O)O)ccc21	CN1C(=O)/C(=N\[N-]C([NH-])=S)c2cc(S(=O)(=O)[O-])ccc21	mol36456	CN1C(=O)/C(=N\NC(N)=S)c2cc(S(=O)(=O)O)ccc21
2.25	QSARToolbox	2	1	C[NH+]1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C	C[NH+]1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C,CN1C(C)(C)C(c2ccccc2)=[N+](O)C1(C)C	mol36457	CN1C(C)(C)C(c2ccccc2)=[N+]([O-])C1(C)C
12.1099996566772	QSARToolbox	-1	-2	CN1C(=O)[N-]C(=O)C[C@@H]1C(=O)O,CN1C(=O)NC(=O)C[C@@H]1C(=O)[O-]	CN1C(=O)[N-]C(=O)C[C@@H]1C(=O)[O-]	mol36458	CN1C(=O)NC(=O)CC1C(=O)O
3.04999995231628	QSARToolbox	0	-1	CN1C(=O)N(CC(=O)O)C(=O)[C@H]1Cc1ccccc1	CN1C(=O)N(CC(=O)[O-])C(=O)[C@H]1Cc1ccccc1	mol27578	CN1C(=O)N(CC(=O)O)C(=O)C1Cc1ccccc1
3.05	AttenGpKa training set	0	-1	CN1C(=O)N(CC(=O)O)C(=O)[C@H]1Cc1ccccc1	CN1C(=O)N(CC(=O)[O-])C(=O)[C@H]1Cc1ccccc1	mol27578	CN1C(=O)N(CC(=O)O)C(=O)C1Cc1ccccc1
11.6199998855591	QSARToolbox	0	-1	CN1C(=O)c2ccccc2[C@H]1O	CN1C(=O)c2ccccc2[C@H]1[O-]	mol36459	CN1C(=O)c2ccccc2C1O
1.89999997615814	QSARToolbox	1	0	CC(=O)N(C(C)=O)C1=NC(=[OH+])CN1C,CC(=O)N(C(C)=O)C1=[NH+]C(=O)CN1C,CC(=O)N(C(C)=[OH+])C1=NC(=O)CN1C	CC(=O)N(C(C)=O)C1=NC(=O)CN1C	mol36460	CC(=O)N(C(C)=O)C1=NC(=O)CN1C
8.78999996185303	QSARToolbox	0	-1	CN1CC(=O)N=C1NC(=O)c1ccccc1	CN1CC(=O)N=C1[N-]C(=O)c1ccccc1	mol36461	CN1CC(=O)N=C1NC(=O)c1ccccc1
3.50999999046326	QSARToolbox	1	0	CC(=O)NC1=NC(=[OH+])CN1C,CC(=[OH+])NC1=NC(=O)CN1C,CC(=O)NC1=[NH+]C(=O)CN1C	CC(=O)NC1=NC(=O)CN1C	mol36462	CC(=O)NC1=NC(=O)CN1C
8.35000038146973	QSARToolbox	0	-1	CC(=O)NC1=NC(=O)CN1C	CC(=O)[N-]C1=NC(=O)CN1C	mol36462	CC(=O)NC1=NC(=O)CN1C
5.42000007629395	QSARToolbox	2	1	C[NH+]1CCCC[C@H]1c1ccc[nH+]c1	CN1CCCC[C@H]1c1ccc[nH+]c1,C[NH+]1CCCC[C@H]1c1cccnc1	mol36463	CN1CCCC[C@H]1c1cccnc1
5.36999988555908	QSARToolbox	3	2	C[NH+]1CCC[NH+](C)CCOCC[NH+](C)CCC1	CN1CCC[NH+](C)CCC[NH+](C)CCOCC1,CN1CCC[NH+](C)CCOCC[NH+](C)CCC1	mol36464	CN1CCCN(C)CCOCCN(C)CCC1
11.1599998474121	QSARToolbox	1	0	N#Cc1ccc(N2CCNCC[NH2+]CCNCC2)nc1,N#Cc1ccc([NH+]2CCNCCNCCNCC2)nc1,[NH+]#Cc1ccc(N2CCNCCNCCNCC2)nc1,N#Cc1ccc(N2CCNCCNCCNCC2)[nH+]c1,N#Cc1ccc(N2CCNCCNCC[NH2+]CC2)nc1	N#Cc1ccc(N2CCNCCNCCNCC2)nc1	mol36465	N#Cc1ccc(N2CCNCCNCCNCC2)nc1
5.71000003814697	QSARToolbox	1	0	c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=NNc2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2ccccn2)nc1	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1	mol36466	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1
2.79999995231628	QSARToolbox	3	2	c1ccc(C(=N[NH2+]c2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1,c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1,c1ccc(C(=[NH+]Nc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)[nH+]c1	c1ccc(C(=NNc2ccc3ccccc3[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+][NH2+]c2ccc3ccccc3n2)c2ccccn2)nc1,c1ccc(C(=[NH+]Nc2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=[NH+]Nc2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3[nH+]2)c2ccccn2)nc1,c1ccc(C(=N[NH2+]c2ccc3ccccc3n2)c2cccc[nH+]2)nc1,c1ccc(C(=NNc2ccc3ccccc3n2)c2cccc[nH+]2)[nH+]c1	mol36466	c1ccc(C(=NNc2ccc3ccccc3n2)c2ccccn2)nc1
1.21000003814697	QSARToolbox	2	1	c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)cc1,c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)cc1,c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)cc1	c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)cc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)cc1	mol36467	c1ccc(NN=C(c2ccccn2)c2ccccn2)cc1
5.40999984741211	QSARToolbox	1	0	c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1	mol36468	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
3.01999998092651	QSARToolbox	2	1	c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2cccc[nH+]2)nc1,c1ccc(C(=[NH+]Nc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc(C(=N[NH2+]c2cccc[nH+]2)c2ccccn2)nc1	c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1,c1ccc(C(=NNc2cccc[nH+]2)c2ccccn2)nc1,c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1,c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1	mol36468	c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1
5.44000005722046	QSARToolbox	1	0	C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	mol36470	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1
2.5	QSARToolbox	2	1	C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1	C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccc2ccccc2n1,C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	mol36470	C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1
5.48000001907349	QSARToolbox	1	0	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1
2.96000003814697	QSARToolbox	2	1	C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1cccc[nH+]1)\c1ccc2ccccc2n1,C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2[nH+]1,C(=[NH+]/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2[nH+]1	C(=[NH+]/Nc1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1cccc[nH+]1)\c1ccc2ccccc2n1,C(=N/[NH2+]c1ccccn1)\c1ccc2ccccc2n1,C(=N/Nc1ccccn1)\c1ccc2ccccc2[nH+]1	mol36471	C(=N/Nc1ccccn1)\c1ccc2ccccc2n1
5.98999977111816	QSARToolbox	1	0	C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccccn1,C(=N/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccccn1	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1	mol36472	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1
2.75999999046326	QSARToolbox	2	1	C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1cccc[nH+]1,C(=[NH+]/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1cccc[nH+]1,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1ccccn1	C(=[NH+]/Nc1ccc2ccccc2n1)\c1ccccn1,C(=N/Nc1ccc2ccccc2n1)\c1cccc[nH+]1,C(=N/Nc1ccc2ccccc2[nH+]1)\c1ccccn1,C(=N/[NH2+]c1ccc2ccccc2n1)\c1ccccn1	mol36472	C(=N/Nc1ccc2ccccc2n1)\c1ccccn1
3.17000007629395	QSARToolbox	2	1	C(=N/[NH2+]c1cccc[nH+]1)\c1ccccn1,C(=[NH+]/[NH2+]c1ccccn1)\c1ccccn1,C(=N/Nc1cccc[nH+]1)\c1cccc[nH+]1,C(=[NH+]/Nc1cccc[nH+]1)\c1ccccn1,C(=[NH+]/Nc1ccccn1)\c1cccc[nH+]1,C(=N/[NH2+]c1ccccn1)\c1cccc[nH+]1	C(=[NH+]/Nc1ccccn1)\c1ccccn1,C(=N/[NH2+]c1ccccn1)\c1ccccn1,C(=N/Nc1ccccn1)\c1cccc[nH+]1,C(=N/Nc1cccc[nH+]1)\c1ccccn1	mol36473	C(=N/Nc1ccccn1)\c1ccccn1
3.64000010490417	QSARToolbox	2	1	C(=N/[NH2+]c1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/Nc1ccc2ccccc2[nH+]1)\c1[nH+]ccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12,C(=[NH+]/[NH2+]c1ccc2ccccc2n1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12	C(=N/Nc1ccc2ccccc2n1)\c1[nH+]ccc2ccccc12,C(=N/Nc1ccc2ccccc2[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccc2ccccc2n1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccc2ccccc2n1)\c1nccc2ccccc12	mol36475	C(=N/Nc1ccc2ccccc2n1)\c1nccc2ccccc12
6.05000019073486	QSARToolbox	1	0	C(=[NH+]/Nc1ccccn1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1nccc2ccccc12,C(=N/Nc1ccccn1)\c1[nH+]ccc2ccccc12	C(=N/Nc1ccccn1)\c1nccc2ccccc12	mol36476	C(=N/Nc1ccccn1)\c1nccc2ccccc12
3.70000004768372	QSARToolbox	2	1	C(=N/[NH2+]c1cccc[nH+]1)\c1nccc2ccccc12,C(=[NH+]/Nc1ccccn1)\c1[nH+]ccc2ccccc12,C(=[NH+]/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1[nH+]ccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1[nH+]ccc2ccccc12,C(=[NH+]/[NH2+]c1ccccn1)\c1nccc2ccccc12	C(=[NH+]/Nc1ccccn1)\c1nccc2ccccc12,C(=N/Nc1cccc[nH+]1)\c1nccc2ccccc12,C(=N/[NH2+]c1ccccn1)\c1nccc2ccccc12,C(=N/Nc1ccccn1)\c1[nH+]ccc2ccccc12	mol36476	C(=N/Nc1ccccn1)\c1nccc2ccccc12
5.78800010681152	QSARToolbox	0	-1	c1ccc2cc(Nc3nnn[nH]3)ccc2c1	c1ccc2cc([N-]c3nnn[nH]3)ccc2c1,c1ccc2cc(Nc3nnn[n-]3)ccc2c1	mol36477	c1ccc2cc(Nc3nnn[nH]3)ccc2c1
5.1399998664856	QSARToolbox	1	0	C(=N/[NH2+]c1ccccc1)\c1ccccn1,C(=N/Nc1ccccc1)\c1cccc[nH+]1,C(=[NH+]/Nc1ccccc1)\c1ccccn1	C(=N/Nc1ccccc1)\c1ccccn1	mol36478	C(=N/Nc1ccccc1)\c1ccccn1
6.05999994277954	QSARToolbox	1	0	C(=N/Nc1cccc[nH+]1)\c1ccccc1,C(=N/[NH2+]c1ccccn1)\c1ccccc1,C(=[NH+]/Nc1ccccn1)\c1ccccc1	C(=N/Nc1ccccn1)\c1ccccc1	mol36479	C(=N/Nc1ccccn1)\c1ccccc1
5.89799976348877	QSARToolbox	0	-1	c1ccc2c(Nc3nnn[nH]3)cccc2c1	c1ccc2c([N-]c3nnn[nH]3)cccc2c1,c1ccc2c(Nc3nnn[n-]3)cccc2c1	mol36481	c1ccc2c(Nc3nnn[nH]3)cccc2c1
12.25	QSARToolbox	0	-1	N=C(NCCc1ccccc1)N[N+](=O)[O-]	N=C([N-]CCc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])NCCc1ccccc1,[N-]=C(NCCc1ccccc1)N[N+](=O)[O-]	mol28073	N=C(NCCc1ccccc1)N[N+](=O)[O-]
8.5	QSARToolbox	0	-1	N=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-]	N=C(N/N=C/[CH-]c1ccccc1)N[N+](=O)[O-],N=C([N-]/N=C/Cc1ccccc1)N[N+](=O)[O-],[N-]=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C/Cc1ccccc1	mol36482	N=C(N/N=C/Cc1ccccc1)N[N+](=O)[O-]
8.38000011444092	QSARToolbox	0	-1	N=C(N/N=C/c1ccccc1)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])N/N=C/c1ccccc1,N=C([N-]/N=C/c1ccccc1)N[N+](=O)[O-],[N-]=C(N/N=C/c1ccccc1)N[N+](=O)[O-]	mol36483	N=C(N/N=C/c1ccccc1)N[N+](=O)[O-]
8.60000038146973	QSARToolbox	0	-1	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	N#Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,N#Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,N#Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28062	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
8.6	AttenGpKa training set	0	-1	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1	N#Cc1ccc(NC(=[N-])N[N+](=O)[O-])cc1,N#Cc1ccc(NC(=N)[N-][N+](=O)[O-])cc1,N#Cc1ccc([N-]C(=N)N[N+](=O)[O-])cc1	mol28062	N#Cc1ccc(NC(=N)N[N+](=O)[O-])cc1
10.5	QSARToolbox	0	-1	N=C(Nc1ccccc1)N[N+](=O)[O-]	[N-]=C(Nc1ccccc1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccc1,N=C([N-]c1ccccc1)N[N+](=O)[O-]	mol28043	N=C(Nc1ccccc1)N[N+](=O)[O-]
8.39999961853027	QSARToolbox	1	0	N/C(=[NH+]\c1ccccc1)c1ccccc1	N/C(=N\c1ccccc1)c1ccccc1	mol28059	N/C(=N\c1ccccc1)c1ccccc1
9.15	AttenGpKa training set	1	0	N/C(=[NH+]\c1ccccc1)c1ccccc1	N/C(=N\c1ccccc1)c1ccccc1	mol28059	N/C(=N\c1ccccc1)c1ccccc1
10.6999998092651	QSARToolbox	0	-1	N=C(Nc1ccccn1)N[N+](=O)[O-]	N=C([N-]c1ccccn1)N[N+](=O)[O-],[N-]=C(Nc1ccccn1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccn1	mol28044	N=C(Nc1ccccn1)N[N+](=O)[O-]
10.7	AttenGpKa training set	0	-1	N=C(Nc1ccccn1)N[N+](=O)[O-]	N=C([N-]c1ccccn1)N[N+](=O)[O-],[N-]=C(Nc1ccccn1)N[N+](=O)[O-],N=C([N-][N+](=O)[O-])Nc1ccccn1	mol28044	N=C(Nc1ccccn1)N[N+](=O)[O-]
11.1999998092651	QSARToolbox	0	-1	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	[N-]=C(N)C(=O)O,N=C(N)C(=O)[O-],N=C([NH-])C(=O)O	mol28000	N=C(N)C(=O)O
2.22	AttenGpKa training set	1	0	N=C(N)C(O)=[OH+],NC(=[NH2+])C(=O)O	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	mol28000	N=C(N)C(=O)O
11.04	AttenGpKa training set	0	-1	N=C(N)C(=O)O,NC(=[NH2+])C(=O)[O-]	[N-]=C(N)C(=O)O,N=C(N)C(=O)[O-],N=C([NH-])C(=O)O	mol28000	N=C(N)C(=O)O
11.3299999237061	QSARToolbox	1	0	N=C(N)NC(N)=[NH+]C1CCCCC1,NC(=[NH2+])NC(N)=NC1CCCCC1	N=C(N)NC(N)=NC1CCCCC1	mol33214	N=C(N)NC(N)=NC1CCCCC1
11.539999961853	QSARToolbox	-1	-2	[N-]=C(NCCCCCCNC(=N)NC(=N)N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)N,N=C(N)NC(=N)[N-]CCCCCCNC(=N)NC(=N)N	[N-]=C(NCCCCCCNC(=N)[N-]C(=N)N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)[NH-],N=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)[NH-],[N-]=C([NH-])NC(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=[N-])NCCCCCCNC(=N)NC(=N)N,N=C(N)NC(=N)[N-]CCCCCC[N-]C(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C(NCCCCCCNC(=[N-])NC(=N)N)NC(=N)N,[N-]=C(N)[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,[N-]=C(NCCCCCC[N-]C(=N)NC(=N)N)NC(=N)N,[N-]=C(NCCCCCCNC(=N)NC(=N)N)NC(=N)[NH-],[N-]=C(N)NC(=N)NCCCCCCNC(=N)[N-]C(=N)N,N=C(N)[N-]C(=N)[N-]CCCCCCNC(=N)NC(=N)N,N=C([NH-])NC(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C([N-]C(=N)N)NCCCCCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCCNC(=N)[N-]C(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=[N-])NC(=N)N,N=C([NH-])NC(=N)[N-]CCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)[N-]CCCCCCNC(=N)NC(=N)N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=[N-])N,[N-]=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)[NH-],[N-]=C([N-]CCCCCCNC(=N)NC(=N)N)NC(=N)N,N=C([NH-])[N-]C(=N)NCCCCCCNC(=N)NC(=N)N,N=C(N)[N-]C(=N)NCCCCCC[N-]C(=N)NC(=N)N,[N-]=C(NCCCCCCNC(=N)NC(=N)[NH-])NC(=N)N	mol36484	N=C(N)NC(=N)NCCCCCCNC(=N)NC(=N)N
5.34999990463257	QSARToolbox	0	-1	N=C(N)NCCCSP(=O)(O)O	N=C(N)[N-]CCCSP(=O)(O)O,[N-]=C(N)NCCCSP(=O)(O)O,N=C([NH-])NCCCSP(=O)(O)O	mol36485	N=C(N)NCCCSP(=O)(O)O
5.01999998092651	QSARToolbox	0	-1	N=C(N)NCCSP(=O)(O)O	N=C([NH-])NCCSP(=O)(O)O,N=C(N)[N-]CCSP(=O)(O)O,[N-]=C(N)NCCSP(=O)(O)O	mol36486	N=C(N)NCCSP(=O)(O)O
9.05000019073486	QSARToolbox	-1	-2	[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1	N=C([NH-])[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n([N-]c3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,[N-]=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=[SH+])N(Nc3ccccc3)C2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n(Nc3ccccc3)c2=O)cc1,N=C([NH-])[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=N[C@H]2SC(=S)N(Nc3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1,[N-]=C(N)[N-]S(=O)(=O)c1ccc(N=NC2SC(=[SH+])N([N-]c3ccccc3)C2=O)cc1,N=C([NH-])NS(=O)(=O)c1ccc(N=N[c-]2sc(=[SH+])n([N-]c3ccccc3)c2=O)cc1,[N-]=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1	mol36487	N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N(Nc3ccccc3)C2=O)cc1
10.1000003814697	QSARToolbox	0	-1	NC(=O)/C(=N\O)c1ccccc1	[NH-]C(=O)/C(=N\O)c1ccccc1,NC(=O)/C(=N\[O-])c1ccccc1	mol31562	NC(=O)/C(=N\O)c1ccccc1
10.1	AttenGpKa training set	0	-1	NC(=O)/C(=N\O)c1ccccc1	[NH-]C(=O)/C(=N\O)c1ccccc1,NC(=O)/C(=N\[O-])c1ccccc1	mol31562	NC(=O)/C(=N\O)c1ccccc1
9.55000019073486	QSARToolbox	0	-1	NC(=O)/C(=N/O)c1ccccc1	[NH-]C(=O)/C(=N/O)c1ccccc1,NC(=O)/C(=N/[O-])c1ccccc1	mol31563	NC(=O)/C(=N/O)c1ccccc1
9.55	AttenGpKa training set	0	-1	NC(=O)/C(=N/O)c1ccccc1	[NH-]C(=O)/C(=N/O)c1ccccc1,NC(=O)/C(=N/[O-])c1ccccc1	mol31563	NC(=O)/C(=N/O)c1ccccc1
0.589999973773956	QSARToolbox	1	0	[NH+]#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O,N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=[OH+],N#C[C@@H]1C=C[NH+](Cc2ccc(Br)cc2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O	mol36488	N#CC1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O
0.409999996423721	QSARToolbox	1	0	N#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=[OH+],[NH+]#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O,N#C[C@@H]1C=C[NH+](Cc2ccc(F)cc2)C=C1C(N)=O	N#C[C@@H]1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O	mol36489	N#CC1C=CN(Cc2ccc(F)cc2)C=C1C(N)=O
1.82000005245209	QSARToolbox	1	0	N#Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1,N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1,N#Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1,N#C[C@H]1C=CN(Cc2ccc(C#[NH+])cc2)C=C1C(N)=O	N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1	mol36490	N#Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1
1.75	QSARToolbox	1	0	N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=[OH+])=C2)c1,N#Cc1cccc(C[NH+]2C=C[C@@H](C#N)C(C(N)=O)=C2)c1,N#C[C@@H]1C=CN(Cc2cccc(C#[NH+])c2)C=C1C(N)=O,N#Cc1cccc(CN2C=C[C@@H](C#[NH+])C(C(N)=O)=C2)c1	N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=O)=C2)c1	mol36491	N#Cc1cccc(CN2C=CC(C#N)C(C(N)=O)=C2)c1
0.389999985694885	QSARToolbox	1	0	[NH+]#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O,N#C[C@@H]1C=C[NH+](Cc2ccccc2)C=C1C(N)=O,N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=[OH+]	N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O	mol36492	N#CC1C=CN(Cc2ccccc2)C=C1C(N)=O
8.89000034332275	QSARToolbox	0	-1	NC(=O)C=C(O)c1ccccc1	NC(=O)C=C([O-])c1ccccc1,[NH-]C(=O)C=C(O)c1ccccc1	mol36493	NC(=O)C=C(O)c1ccccc1
3.41000008583069	QSARToolbox	2	1	NC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	NC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,NC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1	mol36494	NC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1
10.039999961853	QSARToolbox	0	-1	NC(=O)CC(=O)c1ccccc1	[NH-]C(=O)CC(=O)c1ccccc1,NC(=O)[CH-]C(=O)c1ccccc1	mol26849	NC(=O)CC(=O)c1ccccc1
10.04	AttenGpKa training set	0	-1	NC(=O)CC(=O)c1ccccc1	[NH-]C(=O)CC(=O)c1ccccc1,NC(=O)[CH-]C(=O)c1ccccc1	mol26849	NC(=O)CC(=O)c1ccccc1
11.4700002670288	QSARToolbox	-3	-4	CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH+](C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN([CH-]P(=O)(O)O)CC1	CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(C)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(C)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(C)CCCN([CH-]P(=O)([O-])O)CC1	mol36495	CN1CCCN(CP(=O)(O)O)CCN(C)CCCN(CP(=O)(O)O)CC1
10.8699998855591	QSARToolbox	-3	-4	CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH+](Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1	CN1CCCN([CH-]P(=O)(O)O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CCN(Cc2ccccc2)CCCN([CH-]P(=O)([O-])[O-])CC1,CN1CCCN([CH-]P(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN([CH-]P(=O)(O)O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCN(Cc2ccccc2)CCCN(CP(=O)([O-])[O-])CC1	mol36496	CN1CCCN(CP(=O)(O)O)CCN(Cc2ccccc2)CCCN(CP(=O)(O)O)CC1
7.75	QSARToolbox	0	-1	CN1CCCN(CP(=O)(O)O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,CN1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1	CN1CCCN([CH-]P(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCCN(CP(=O)(O)O)CC1,CN1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN([CH-]P(=O)(O)O)CC1,C[NH+]1CCC[NH+](CP(=O)([O-])[O-])CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CCNCCC[NH+](CP(=O)(O)O)CC1,C[NH+]1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1,CN1CCC[NH+](CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])O)CCNCCCN(CP(=O)([O-])O)CC1,CN1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CCNCCC[NH+](CP(=O)([O-])[O-])CC1,CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)([O-])O)CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CCNCCCN(CP(=O)(O)O)CC1,CN1CCC[NH+](CP(=O)(O)O)CCNCCCN(CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCC[NH+](CP(=O)([O-])[O-])CC1,C[NH+]1CCCN(CP(=O)([O-])[O-])CC[NH2+]CCCN(CP(=O)([O-])O)CC1,CN1CCC[NH+](CP(=O)([O-])O)CC[NH2+]CCCN(CP(=O)([O-])[O-])CC1	mol36497	CN1CCCN(CP(=O)(O)O)CCNCCCN(CP(=O)(O)O)CC1
3.4300000667572	QSARToolbox	5	4	C[NH+]1CCC[NH+]2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2	CN1CCC[NH+]2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2,C[NH+]1CCCN2CC[NH+](C)CC[NH+](CCC1)CC[NH+](C)CC2,CN1CC[NH+]2CCC[NH+](C)CCC[NH+](CC1)CC[NH+](C)CC2	mol36498	CN1CCCN2CCN(C)CCN(CCC1)CCN(C)CC2
10.75	QSARToolbox	1	0	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCC[NH2+]Cc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc([nH+]c5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CC[NH+]2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCC[NH+](C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1,CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4[nH+]3)C2)CCC1	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1	mol36499	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CN(CCN2CCCN(C)CCCNCc3ccc4ccc5ccc(nc5c4n3)C2)CCC1
9.85999965667725	QSARToolbox	1	0	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)C[NH2+]CCC1,CN1CCCNCc2ccc3ccc4ccc([nH+]c4c3n2)CNCCC1,C[NH+]1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1	mol36500	CN1CCCNCc2ccc3ccc4ccc(nc4c3n2)CNCCC1
11.1999998092651	QSARToolbox	0	-1	CN1CCCNS1(=O)=O	CN1CCC[N-]S1(=O)=O	mol28304	CN1CCCNS1(=O)=O
11.2	AttenGpKa training set	0	-1	CN1CCCNS1(=O)=O	CN1CCC[N-]S1(=O)=O	mol28304	CN1CCCNS1(=O)=O
6.44000005722046	QSARToolbox	4	3	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C1,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C1,CN1CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1	CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+](C)CC1	mol36502	CN1CCN(C)Cc2ccc(cc2)CN(C)CCN(C)CCN(C)Cc2ccc(cc2)CN(C)CC1
7.53999996185303	QSARToolbox	1	0	CN1CC[NH+](c2cccc3ccoc23)CC1,C[NH+]1CCN(c2cccc3ccoc23)CC1	CN1CCN(c2cccc3ccoc23)CC1	mol36503	CN1CCN(c2cccc3ccoc23)CC1
7.48000001907349	QSARToolbox	1	0	C[NH+]1CCN(c2ncccn2)CC1,CN1CCN(c2nccc[nH+]2)CC1,CN1CC[NH+](c2ncccn2)CC1	CN1CCN(c2ncccn2)CC1	mol24592	CN1CCN(c2ncccn2)CC1
7.58	AttenGpKa training set	1	0	C[NH+]1CCN(c2ncccn2)CC1,CN1CCN(c2nccc[nH+]2)CC1,CN1CC[NH+](c2ncccn2)CC1	CN1CCN(c2ncccn2)CC1	mol24592	CN1CCN(c2ncccn2)CC1
11.3800001144409	QSARToolbox	-1	-2	CN1CCN(CC(=O)[O-])CCN(C)CC[NH+](CC(=O)[O-])CC1,CN1CCN(CC(=O)[O-])CC[NH+](C)CCN(CC(=O)[O-])CC1,CN1CCN(CC(=O)[O-])CCN(C)CCN(CC(=O)O)CC1	CN1CCN(CC(=O)[O-])CCN(C)CCN(CC(=O)[O-])CC1	mol36504	CN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
7.8600001335144	QSARToolbox	1	0	CN1CCN2CCCCCCC[NH+](CC1)CCN(C)CC2,CN1CCN2CCCCCCCN(CC1)CC[NH+](C)CC2	CN1CCN2CCCCCCCN(CC1)CCN(C)CC2	mol36505	CN1CCN2CCCCCCCN(CC1)CCN(C)CC2
7.80000019073486	QSARToolbox	2	1	C[NH+]1CCN2CCCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCCC[NH+](CC1)CC[NH+](C)CC2,CN1CC[NH+]2CCCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCCC[NH+](CC1)CCN(C)CC2	mol36506	CN1CCN2CCCCN(CC1)CCN(C)CC2
11.210000038147	QSARToolbox	1	0	CN1CCN2CCCOCCC[NH+](CC1)CCN(C)CC2,CN1CCN2CCCOCCCN(CC1)CC[NH+](C)CC2	CN1CCN2CCCOCCCN(CC1)CCN(C)CC2	mol36507	CN1CCN2CCCOCCCN(CC1)CCN(C)CC2
10.7700004577637	QSARToolbox	0	-1	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=[NH+]/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CC[NH+](C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/[NH+]=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	mol36508	CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2
11.1700000762939	QSARToolbox	-1	-2	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/[NH+]=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CC[NH+](C)CC2,CN1CCN2CCc3cc(/N=[NH+]/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2	mol36509	CN1CCN2CCc3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc(c3O)CCN(CC1)CCN(C)CC2
11.6700000762939	QSARToolbox	0	-1	CN1CCN2CCc3cccc(c3O)CCN(CC1)CCN(C)CC2,CN1CCN2CCc3cccc(c3[O-])CC[NH+](CC1)CCN(C)CC2,CN1CCN2CCc3cccc(c3[O-])CCN(CC1)CC[NH+](C)CC2	CN1CCN2CCc3cccc(c3[O-])CCN(CC1)CCN(C)CC2	mol36510	CN1CCN2CCc3cccc(c3O)CCN(CC1)CCN(C)CC2
3.11999988555908	QSARToolbox	4	3	C[NH+]1CC[NH+]2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1	CN1CC[NH+]2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1,C[NH+]1CCN2CC[NH+](C)Cc3cc(cc(c3)C[NH+](C)CC2)C1	mol36511	CN1CCN2CCN(C)Cc3cc(cc(c3)CN(C)CC2)C1
11.2799997329712	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2	mol36512	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2
8.39000034332275	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2	mol36512	CN1CCN2CCOCCOCCOCCN(CC1)CCN(C)CC2
11.5200004577637	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2	mol36513	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2
8.76000022888184	QSARToolbox	1	0	CN1CCN2CCOCCOCCOCCOCCN(CC1)CC[NH+](C)CC2,CN1CCN2CCOCCOCCOCCOCC[NH+](CC1)CCN(C)CC2	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2	mol36513	CN1CCN2CCOCCOCCOCCOCCN(CC1)CCN(C)CC2
10.3900003433228	QSARToolbox	0	-1	CN1CCNS1(=O)=O	CN1CC[N-]S1(=O)=O	mol28299	CN1CCNS1(=O)=O
10.39	AttenGpKa training set	0	-1	CN1CCNS1(=O)=O	CN1CC[N-]S1(=O)=O	mol28299	CN1CCNS1(=O)=O
10.9700002670288	QSARToolbox	1	0	CN1CCOCCN(C)CC[NH+](C)CC1,CN1CCOCC[NH+](C)CCN(C)CC1	CN1CCOCCN(C)CCN(C)CC1	mol36514	CN1CCOCCN(C)CCN(C)CC1
8.28999996185303	QSARToolbox	2	1	CN1CC[NH+](C)CCOCC[NH+](C)CC1,CN1CCOCC[NH+](C)CC[NH+](C)CC1	CN1CCOCCN(C)CC[NH+](C)CC1,CN1CCOCC[NH+](C)CCN(C)CC1	mol36514	CN1CCOCCN(C)CCN(C)CC1
6.90000009536743	QSARToolbox	3	2	C[NH+]1CCOCC[NH2+]CCOCC[NH+](C)CCOCC1	CN1CCOCC[NH2+]CCOCC[NH+](C)CCOCC1,C[NH+]1CCOCCNCCOCC[NH+](C)CCOCC1	mol36515	CN1CCOCCNCCOCCN(C)CCOCC1
6.03000020980835	QSARToolbox	2	1	C[NH+]1CCSCC[NH+](C)CCSCC1	CN1CCSCC[NH+](C)CCSCC1	mol36516	CN1CCSCCN(C)CCSCC1
6.8899998664856	QSARToolbox	1	0	C[NH+]1CCSCCSCCCSCCSCC1	CN1CCSCCSCCCSCCSCC1	mol36517	CN1CCSCCSCCCSCCSCC1
4.5	QSARToolbox	1	0	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=[NH+]2,Cc1cc2c(cc1C)N(C)C1=[NH+]CN(C)C(=O)C1=N2,Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=[OH+])C1=N2	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2	mol36518	Cc1cc2c(cc1C)N(C)C1=NCN(C)C(=O)C1=N2
1.50999999046326	QSARToolbox	1	0	CN1CSC[C@H]1C(O)=[OH+],C[NH+]1CSC[C@H]1C(=O)O	C[NH+]1CSC[C@H]1C(=O)[O-],CN1CSC[C@H]1C(=O)O	mol36519	CN1CSC[C@H]1C(=O)O
6.40000009536743	QSARToolbox	1	0	C[NH+]1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4,CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H]([OH2+])Cc3cc4c(cc3[C@@H]21)OCO4	CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4	mol36520	CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
10.8500003814697	QSARToolbox	0	-1	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2,C[NH+]1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	CN1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	mol36521	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
10.0500001907349	QSARToolbox	0	-1	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2,C[NH+]1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	CN1[C@@H]2CC=C(C(=O)[O-])[C@H]1CC2	mol36521	CN1[C@@H]2CC=C(C(=O)O)[C@H]1CC2
8.80000019073486	QSARToolbox	0	-1	CN=C(N)S[C@@H]1C(=O)N(c2ccccc2)N=C1C	CN=C(N)S[c-]1c(C)nn(-c2ccccc2)c1=O,CN=C([NH-])S[C@@H]1C(=O)N(c2ccccc2)N=C1C	mol36522	CN=C(N)SC1C(=O)N(c2ccccc2)N=C1C
3.65000009536743	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CC1	C[N-]C(=O)C1=C(C(=O)O)CC1,CNC(=O)C1=C(C(=O)[O-])CC1	mol36523	CNC(=O)C1=C(C(=O)O)CC1
4.19999980926514	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CCC1	C[N-]C(=O)C1=C(C(=O)O)CCC1,CNC(=O)C1=C(C(=O)[O-])CCC1	mol36524	CNC(=O)C1=C(C(=O)O)CCC1
3.5	QSARToolbox	0	-1	CNC(=O)C1=C(C(=O)O)CCCC1	CNC(=O)C1=C(C(=O)[O-])CCCC1,C[N-]C(=O)C1=C(C(=O)O)CCCC1	mol36525	CNC(=O)C1=C(C(=O)O)CCCC1
3.41000008583069	QSARToolbox	1	0	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N(C)C)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N(C)C)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1	mol36526	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N(C)C)c2c1
3.41000008583069	QSARToolbox	2	1	CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCCC3)c2c1	mol36527	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1
3.41000008583069	QSARToolbox	2	1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc([NH3+])n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2[nH+]c(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=[OH+])C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=[OH+])N3CCOCC3)c2c1	mol36528	CNC(=O)C=C(c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1
9.48999977111816	QSARToolbox	0	-1	CNC(=O)CCCCCCCCC(=O)NO	CNC(=O)CCCCCCCCC(=O)N[O-],CNC(=O)CCCCCCCCC(=O)[N-]O,C[N-]C(=O)CCCCCCCCC(=O)NO	mol36529	CNC(=O)CCCCCCCCC(=O)NO
2.8199999332428	QSARToolbox	0	-1	CNC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	CNC(=O)NN(C(=O)NC)[C-]([N+](=O)[O-])[N+](=O)[O-],C[N-]C(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],C[N-]C(=O)N(NC(=O)NC)C([N+](=O)[O-])[N+](=O)[O-],CNC(=O)[N-]N(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]	mol36530	CNC(=O)NN(C(=O)NC)C([N+](=O)[O-])[N+](=O)[O-]
10.039999961853	QSARToolbox	0	-1	CNC(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)Nc1c[n+](O)cc(-c2ccccc2)[n+]1[O-],CNC(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1O,CNC(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-]	CNC(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-],C[N-]C(=O)[N-]c1c[n+]([O-])cc(-c2ccccc2)[n+]1O,C[N-]C(=O)[N-]c1c[n+](O)cc(-c2ccccc2)[n+]1[O-]	mol36531	CNC(=O)Nc1c[n+]([O-])cc(-c2ccccc2)[n+]1[O-]
5.30000019073486	QSARToolbox	-1	-2	C[N-]C(=O)OP(=O)(O)O,CNC(=O)OP(=O)([O-])O	C[N-]C(=O)OP(=O)([O-])O,CNC(=O)OP(=O)([O-])[O-]	mol36532	CNC(=O)OP(=O)(O)O
13.6499996185303	QSARToolbox	0	-1	CNC(=O)Oc1cccc(OC(=O)NC)c1	C[N-]C(=O)Oc1cccc(OC(=O)NC)c1	mol36533	CNC(=O)Oc1cccc(OC(=O)NC)c1
3.59999990463257	QSARToolbox	0	-1	CNC(=O)/C=C(\C(=O)O)C(C)C	CNC(=O)/C=C(\C(=O)[O-])C(C)C,C[N-]C(=O)/C=C(\C(=O)O)C(C)C	mol36534	CNC(=O)/C=C(\C(=O)O)C(C)C
6.03999996185303	QSARToolbox	2	1	CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]c[nH+]3)nc2c1,CNC(=[OH+])c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)[nH+]c2c1	CNC(=[OH+])c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]c[nH+]3)nc2c1	mol36535	CNC(=O)c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1
5.67000007629395	QSARToolbox	2	1	CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CNC(=[OH+])c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]c[nH+]3)nc2c1	CNC(=[OH+])c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c([NH2+]CCc3c[nH]cn3)nc2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)[nH+]c2c1,CNC(=O)c1ccc2[nH]c(NCCc3c[nH]c[nH+]3)nc2c1	mol36536	CNC(=O)c1ccc2[nH]c(NCCc3c[nH]cn3)nc2c1
8.53999996185303	QSARToolbox	0	-1	CNC(=[SH+])N(C)/N=C/c1c(CO)cnc(C)c1[O-],CNC(=S)N(C)/[NH+]=C/c1c(CO)cnc(C)c1[O-],CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1O,CNC(=[SH+])N(C)/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)N(C)/N=C/c1c(CO)c[nH+]c(C)c1[O-]	CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N(C)/N=C/c1c(CO)cnc(C)c1O,CNC(=S)N(C)/N=C/c1c(C[O-])cnc(C)c1O,CNC(=[SH+])N(C)/N=C/c1c(C[O-])cnc(C)c1[O-]	mol36537	CNC(=S)N(C)/N=C/c1c(CO)cnc(C)c1O
11.6700000762939	QSARToolbox	-2	-3	C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O,C[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],CNC(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N/N=C/c1c(CO)cnc(C)c1[O-],CNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O	C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-],C[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-],C[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O,CNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-]	mol36538	CNC(=S)N/N=C/c1c(CO)cnc(C)c1O
7.94999980926514	QSARToolbox	1	0	C[NH2+][C@@H](C)C(N)=O,CN[C@@H](C)C(N)=[OH+]	CN[C@@H](C)C(N)=O	mol36539	CNC(C)C(N)=O
2.34999990463257	QSARToolbox	0	-1	CNC(=NC#N)NC#N	C[N-]C(=NC#N)NC#N,CNC(=NC#N)[N-]C#N	mol36540	CNC(=NC#N)NC#N
0.620000004768372	QSARToolbox	2	1	CNC1=[NH+]C(=[OH+])C(=O)N1,CNC1=NC(=[OH+])C(=[OH+])N1,CNC1=[NH+]C(=O)C(=[OH+])N1	CNC1=[NH+]C(=O)C(=O)N1,CNC1=NC(=[OH+])C(=O)N1,CNC1=NC(=O)C(=[OH+])N1	mol36541	CNC1=NC(=O)C(=O)N1
8.35000038146973	QSARToolbox	1	0	CNCC(=O)NCC(=[OH+])OC,C[NH2+]CC(=O)NCC(=O)OC,CNCC(=[OH+])NCC(=O)OC	CNCC(=O)NCC(=O)OC	mol36542	CNCC(=O)NCC(=O)OC
6.21999979019165	QSARToolbox	1	0	C[NH2+]CC(F)(F)C(F)F	CNCC(F)(F)C(F)F	mol36543	CNCC(F)(F)C(F)F
5.6100001335144	QSARToolbox	2	1	C[NH2+]CCNCc1cccc[nH+]1,CNCC[NH2+]Cc1cccc[nH+]1,C[NH2+]CC[NH2+]Cc1ccccn1	C[NH2+]CCNCc1ccccn1,CNCC[NH2+]Cc1ccccn1,CNCCNCc1cccc[nH+]1	mol36544	CNCCNCc1ccccn1
4.63000011444092	QSARToolbox	0	-1	CNCCSP(=O)(O)O	""	mol36545	CNCCSP(=O)(O)O
4.53000020980835	QSARToolbox	1	0	CNCc1cc(O)[nH+]o1,CNCc1cc([OH2+])no1,C[NH2+]Cc1cc(O)no1	CNCc1cc(O)no1,C[NH2+]Cc1cc([O-])no1	mol36546	CNCc1cc(O)no1
5.40000009536743	QSARToolbox	1	0	CNCc1cc([OH2+])ns1,CNCc1cc(O)[nH+]s1,C[NH2+]Cc1cc(O)ns1	C[NH2+]Cc1cc([O-])ns1,CNCc1cc(O)ns1	mol36547	CNCc1cc(O)ns1
9.71000003814697	QSARToolbox	1	0	CNCc1ccc2ccc3ccc(CNC)[nH+]c3c2n1,CNCc1ccc2ccc3ccc(C[NH2+]C)nc3c2n1	CNCc1ccc2ccc3ccc(CNC)nc3c2n1	mol36548	CNCc1ccc2ccc3ccc(CNC)nc3c2n1
10.25	QSARToolbox	0	-1	CNNC(=O)c1nc2ccccc2s1	CN[N-]C(=O)c1nc2ccccc2s1	mol36549	CNNC(=O)c1nc2ccccc2s1
9.43000030517578	QSARToolbox	1	0	""	CN[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C	mol36551	CN[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
8.10000038146973	QSARToolbox	0	-1	CN/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1	CN/C(=N\[N+](=O)[O-])[N-]/N=C/c1ccccc1,C[N-]/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1	mol36553	CN/C(=N\[N+](=O)[O-])N/N=C/c1ccccc1
1.36000001430511	QSARToolbox	1	0	CNc1ccc(C2(c3ccc([NH2+]C)cc3)OS(=O)(=O)c3ccccc32)cc1	CNc1ccc(C2(c3ccc(NC)cc3)OS(=O)(=O)c3ccccc32)cc1	mol36554	CNc1ccc(C2(c3ccc(NC)cc3)OS(=O)(=O)c3ccccc32)cc1
2.95000004768372	QSARToolbox	1	0	CNc1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,C[NH2+]c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,CNc1ccc(N=[NH+]c2ccc(O)cc2)cc1,CNc1ccc([NH+]=Nc2ccc(O)cc2)cc1,C[NH2+]c1ccc(N=Nc2ccc(O)cc2)cc1,C[NH2+]c1ccc([NH+]=Nc2ccc([O-])cc2)cc1	CNc1ccc(N=Nc2ccc(O)cc2)cc1,CNc1ccc([NH+]=Nc2ccc([O-])cc2)cc1,C[NH2+]c1ccc(N=Nc2ccc([O-])cc2)cc1,CNc1ccc(N=[NH+]c2ccc([O-])cc2)cc1	mol36555	CNc1ccc(N=Nc2ccc(O)cc2)cc1
3.65000009536743	QSARToolbox	0	-1	CNc1cccc(S(=O)(=O)O)c1,C[NH2+]c1cccc(S(=O)(=O)[O-])c1	CNc1cccc(S(=O)(=O)[O-])c1	mol36556	CNc1cccc(S(=O)(=O)O)c1
2.74000000953674	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
2.58999991416931	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
2.45000004768372	QSARToolbox	0	-1	C[NH2+]c1ccccc1S(=O)(=O)[O-],CNc1ccccc1S(=O)(=O)O	CNc1ccccc1S(=O)(=O)[O-]	mol36557	CNc1ccccc1S(=O)(=O)O
6.59999990463257	QSARToolbox	1	0	CNc1ccncc1C(=[OH+])OC,CNc1cc[nH+]cc1C(=O)OC,C[NH2+]c1ccncc1C(=O)OC	CNc1ccncc1C(=O)OC	mol36558	CNc1ccncc1C(=O)OC
9.19999980926514	QSARToolbox	0	-1	CNc1cc[nH+]cc1C(=O)[O-],CNc1ccncc1C(=O)O,C[NH2+]c1ccncc1C(=O)[O-]	C[N-]c1ccncc1C(=O)O,CNc1ccncc1C(=O)[O-]	mol36559	CNc1ccncc1C(=O)O
0.800000011920929	QSARToolbox	1	0	C[NH2+]c1ccsc1	CNc1ccsc1	mol36560	CNc1ccsc1
2.25	QSARToolbox	2	1	CNc1nc(NC)c2nc([NH2+]C)nc([NH2+]C)c2n1,CNc1nc2c(NC)[nH+]c(NC)nc2c(NC)[nH+]1,CNc1nc(NC)c2[nH+]c([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc(NC)[nH+]c([NH2+]C)c2n1,CNc1nc([NH2+]C)nc2c(NC)nc([NH2+]C)nc12,CNc1nc2c(NC)nc([NH2+]C)nc2c(NC)[nH+]1,CNc1nc([NH2+]C)c2nc([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc([NH2+]C)[nH+]c(NC)c2n1,CNc1nc(NC)c2[nH+]c(NC)[nH+]c(NC)c2n1,CNc1nc([NH2+]C)c2nc(NC)nc([NH2+]C)c2n1,CNc1nc(NC)c2[nH+]c(NC)nc(NC)c2[nH+]1,CNc1nc2c(NC)nc(NC)[nH+]c2c(NC)[nH+]1,CNc1nc([NH2+]C)c2[nH+]c(NC)nc(NC)c2n1,CNc1nc(NC)c2nc([NH2+]C)nc(NC)c2[nH+]1,CNc1nc(NC)c2[nH+]c(NC)nc([NH2+]C)c2n1,CNc1nc([NH2+]C)c2nc(NC)[nH+]c(NC)c2n1	CNc1nc(NC)c2nc([NH2+]C)nc(NC)c2n1,CNc1nc(NC)c2nc(NC)[nH+]c(NC)c2n1,CNc1nc([NH2+]C)c2nc(NC)nc(NC)c2n1,CNc1nc(NC)c2[nH+]c(NC)nc(NC)c2n1	mol36561	CNc1nc(NC)c2nc(NC)nc(NC)c2n1
2.32999992370605	QSARToolbox	2	1	C[NH2+]c1[nH+]c(-c2ccccn2)cs1,CNc1[nH+]c(-c2cccc[nH+]2)cs1,C[NH2+]c1nc(-c2cccc[nH+]2)cs1	CNc1[nH+]c(-c2ccccn2)cs1,C[NH2+]c1nc(-c2ccccn2)cs1,CNc1nc(-c2cccc[nH+]2)cs1	mol36562	CNc1nc(-c2ccccn2)cs1
1.3400000333786	QSARToolbox	2	1	C[NH2+]c1nc(-c2ccc[nH+]c2)cs1,C[NH2+]c1[nH+]c(-c2cccnc2)cs1,CNc1[nH+]c(-c2ccc[nH+]c2)cs1	CNc1nc(-c2ccc[nH+]c2)cs1,CNc1[nH+]c(-c2cccnc2)cs1,C[NH2+]c1nc(-c2cccnc2)cs1	mol36563	CNc1nc(-c2cccnc2)cs1
1.12999999523163	QSARToolbox	2	1	C[NH2+]c1nc(-c2cc[nH+]cc2)cs1,CNc1[nH+]c(-c2cc[nH+]cc2)cs1,C[NH2+]c1[nH+]c(-c2ccncc2)cs1	CNc1[nH+]c(-c2ccncc2)cs1,C[NH2+]c1nc(-c2ccncc2)cs1,CNc1nc(-c2cc[nH+]cc2)cs1	mol36564	CNc1nc(-c2ccncc2)cs1
3.88000011444092	QSARToolbox	-1	-2	CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]c[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1[O-],CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1[O-],CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1[O-],CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]1O,CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]1O,C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[N-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol36565	CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
6.32999992370606	QSARToolbox	0	-1	COC(=O)C(=C(C)C)C(C(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(=C(C)C)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36566	COC(=O)C(=C(C)C)C(C(=O)O)=C(c1ccccc1)c1ccccc1
6.32999992370606	QSARToolbox	0	-1	COC(=O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(=C1CCCCC1)C(C(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36569	COC(=O)C(=C1CCCCC1)C(C(=O)O)=C(c1ccccc1)c1ccccc1
6.23999977111816	QSARToolbox	0	-1	COC(=O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	COC(=O)C(C(C(=O)[O-])=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1	mol36570	COC(=O)C(C(C(=O)O)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
8.05000019073486	QSARToolbox	1	0	COC(=O)[C@@H](C)[NH2+][C@@H]([O-])c1cc[nH+]cc1,COC(=O)[C@@H](C)N[C@@H](O)c1cc[nH+]cc1,COC(=[OH+])[C@@H](C)N[C@@H](O)c1ccncc1,COC(=O)[C@@H](C)[NH2+][C@@H](O)c1ccncc1	COC(=O)[C@@H](C)N[C@@H](O)c1ccncc1,COC(=O)[C@@H](C)N[C@@H]([O-])c1cc[nH+]cc1,COC(=O)[C@@H](C)[NH2+][C@@H]([O-])c1ccncc1	mol36571	COC(=O)C(C)NC(O)c1ccncc1
5.8899998664856	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])=C(c1ccccc1)c1ccccc1	mol36572	COC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1
5.32999992370606	QSARToolbox	0	-1	COC(=O)[C@@H]([NH3+])COP(=O)([O-])O,COC(=O)[C@@H](N)COP(=O)(O)O	COC(=O)[C@@H](N)COP(=O)([O-])O,COC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-]	mol36573	COC(=O)C(N)COP(=O)(O)O
12.3999996185303	QSARToolbox	0	-1	COC(=O)C(OO)(c1ccccc1)c1ccccc1	COC(=O)C(O[O-])(c1ccccc1)c1ccccc1	mol31382	COC(=O)C(OO)(c1ccccc1)c1ccccc1
12.4	AttenGpKa training set	0	-1	COC(=O)C(OO)(c1ccccc1)c1ccccc1	COC(=O)C(O[O-])(c1ccccc1)c1ccccc1	mol31382	COC(=O)C(OO)(c1ccccc1)c1ccccc1
7.25299978256226	QSARToolbox	0	-1	COC(=O)/C(C#N)=C/c1ccc(O)cc1,COC(=O)/C(C#[NH+])=C/c1ccc([O-])cc1	COC(=O)/C(C#N)=C/c1ccc([O-])cc1	mol36574	COC(=O)/C(C#N)=C/c1ccc(O)cc1
8.86999988555908	QSARToolbox	0	-1	COC(=O)/C(=N/O)c1ccccc1	COC(=O)/C(=N/[O-])c1ccccc1	mol31585	COC(=O)/C(=N/O)c1ccccc1
8.87	AttenGpKa training set	0	-1	COC(=O)/C(=N/O)c1ccccc1	COC(=O)/C(=N/[O-])c1ccccc1	mol31585	COC(=O)/C(=N/O)c1ccccc1
5.94000005722046	QSARToolbox	0	-1	COC(=O)/C1=C(\C(=O)OC)N(C)C[C@H](C)c2[nH]c(C(=O)C(F)(F)F)cc2[C@@H]1C	COC(=O)/C1=C(\C(=O)OC)N(C)C[C@H](C)c2[n-]c(C(=O)C(F)(F)F)cc2[C@@H]1C	mol36575	COC(=O)/C1=C(\C(=O)OC)N(C)CC(C)c2[nH]c(C(=O)C(F)(F)F)cc2C1C
9.1899995803833	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccccc1	COC(=O)C=C([O-])c1ccccc1	mol36578	COC(=O)C=C(O)c1ccccc1
8.32999992370606	QSARToolbox	0	-1	COC(=O)C=C(O)c1ccccn1,COC(=O)C=C([O-])c1cccc[nH+]1	COC(=O)C=C([O-])c1ccccn1	mol36579	COC(=O)C=C(O)c1ccccn1
8.15999984741211	QSARToolbox	0	-1	COC(=O)C=C([O-])c1ccc[nH+]c1,COC(=O)C=C(O)c1cccnc1	COC(=O)C=C([O-])c1cccnc1	mol36580	COC(=O)C=C(O)c1cccnc1
8.39999961853027	QSARToolbox	0	-1	COC(=O)CC(=O)c1ccccn1	COC(=O)[CH-]C(=O)c1ccccn1	mol26876	COC(=O)CC(=O)c1ccccn1
8.4	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1ccccn1	COC(=O)[CH-]C(=O)c1ccccn1	mol26876	COC(=O)CC(=O)c1ccccn1
2.74000000953674	QSARToolbox	1	0	COC(=O)C[C@H](NCCO)C(O)=[OH+],COC(=O)C[C@H](NCC[OH2+])C(=O)O,COC(=[OH+])C[C@H](NCCO)C(=O)O,COC(=O)C[C@H]([NH2+]CCO)C(=O)O	COC(=O)C[C@H](NCCO)C(=O)O,COC(=O)C[C@H]([NH2+]CCO)C(=O)[O-]	mol36581	COC(=O)CC(NCCO)C(=O)O
8.14999961853027	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1	mol36582	COC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1
4.48999977111816	QSARToolbox	3	2	NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+],NC(=[OH+])CCN[C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+]	NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1[NH2+]CCC(N)=O,NC(=[OH+])CCN[C@H]1CCCC[C@@H]1NCCC(N)=[OH+],NC(=O)CCN[C@H]1CCCC[C@@H]1[NH2+]CCC(N)=[OH+],NC(=O)CC[NH2+][C@H]1CCCC[C@@H]1NCCC(N)=[OH+]	mol36583	NC(=O)CCN[C@H]1CCCC[C@@H]1NCCC(N)=O
3.63000011444092	QSARToolbox	0	-1	NC(=O)N(CC(=O)O)c1ccc(Cl)cc1	NC(=O)N(CC(=O)[O-])c1ccc(Cl)cc1,[NH-]C(=O)N(CC(=O)O)c1ccc(Cl)cc1	mol36584	NC(=O)N(CC(=O)O)c1ccc(Cl)cc1
3.75999999046326	QSARToolbox	0	-1	NC(=O)N(CC(=O)O)c1ccccc1	[NH-]C(=O)N(CC(=O)O)c1ccccc1,NC(=O)N(CC(=O)[O-])c1ccccc1	mol36585	NC(=O)N(CC(=O)O)c1ccccc1
3.44000005722046	QSARToolbox	1	0	NC(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,NC(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	NC(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29357	NC(=O)NC(Cc1ccccc1)C(=O)O
3.44	AttenGpKa training set	1	0	NC(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,NC(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	NC(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29357	NC(=O)NC(Cc1ccccc1)C(=O)O
4.5	QSARToolbox	0	-1	NC(=O)NN=C(CS)C(=O)O,NC(=O)N[NH+]=C(C[S-])C(=O)O,NC(=O)NN=C(C[S-])C(O)=[OH+],NC(=O)N[NH+]=C(CS)C(=O)[O-],NC(=[OH+])NN=C(C[S-])C(=O)O	[NH-]C(=O)NN=C(CS)C(=O)O,NC(=O)[N-]N=C(CS)C(=O)O,NC(=O)N[NH+]=C(C[S-])C(=O)[O-],NC(=O)NN=C(CS)C(=O)[O-],NC(=O)NN=C(C[S-])C(=O)O	mol36586	NC(=O)NN=C(CS)C(=O)O
3.0	QSARToolbox	0	-1	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)[O-],[NH-]C(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O,NC(=O)[C@@H]1CC(=O)[N-][C@H]1C(=O)O	mol36587	NC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)O
8.60999965667725	QSARToolbox	0	-1	NC(=O)/C=C/c1ccc(O)cc1	NC(=O)/C=C/c1ccc([O-])cc1,[NH-]C(=O)/C=C/c1ccc(O)cc1	mol36588	NC(=O)/C=C/c1ccc(O)cc1
11.3999996185303	QSARToolbox	-1	-2	NC(=S)N=Nc1c([O-])c2ccccc2c2ccccc12,[NH-]C(=S)N=Nc1c(O)c2ccccc2c2ccccc12	[NH-]C(=S)N=Nc1c([O-])c2ccccc2c2ccccc12	mol36589	NC(=S)N=Nc1c(O)c2ccccc2c2ccccc12
2.94000005722046	QSARToolbox	1	0	NC(=S)NN(CC(=O)O)CC(O)=[OH+],NC(=S)N[NH+](CC(=O)O)CC(=O)O,NC(=[SH+])NN(CC(=O)O)CC(=O)O,NC(=[SH+])N[NH+](CC(=O)[O-])CC(=O)O	NC(=S)N[NH+](CC(=O)[O-])CC(=O)O,NC(=S)NN(CC(=O)O)CC(=O)O,NC(=[SH+])NN(CC(=O)[O-])CC(=O)O,NC(=[SH+])N[NH+](CC(=O)[O-])CC(=O)[O-]	mol36590	NC(=S)NN(CC(=O)O)CC(=O)O
6.80000019073486	QSARToolbox	0	-1	N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C-](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C@H](C(=O)[N-][C@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol36591	NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1
2.0	QSARToolbox	1	0	[NH3+][C@@H](C(=O)O)C(F)(F)C(F)(F)F,N[C@@H](C(O)=[OH+])C(F)(F)C(F)(F)F	N[C@@H](C(=O)O)C(F)(F)C(F)(F)F,[NH3+][C@@H](C(=O)[O-])C(F)(F)C(F)(F)F	mol36592	NC(C(=O)O)C(F)(F)C(F)(F)F
2.08999991416931	QSARToolbox	2	1	N[C@@H](C[C@H](N)C(O)=[OH+])C(O)=[OH+],[NH3+][C@@H](C[C@H]([NH3+])C(=O)O)C(=O)O,N[C@@H](C[C@H]([NH3+])C(O)=[OH+])C(=O)O,N[C@@H](C[C@H]([NH3+])C(=O)O)C(O)=[OH+]	N[C@@H](C[C@H](N)C(O)=[OH+])C(=O)O,N[C@@H](C[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@@H](C[C@H]([NH3+])C(=O)O)C(=O)[O-]	mol36593	NC(CC(N)C(=O)O)C(=O)O
10.8400001525879	QSARToolbox	-2	-3	N[C@H](CC(=O)[O-])CP(=O)([O-])O,[NH3+][C@H](CC(=O)[O-])CP(=O)([O-])[O-],N[C@H](CC(=O)O)CP(=O)([O-])[O-],N[C@@H]([CH-]P(=O)([O-])O)CC(=O)O,N[C@@H]([CH-]P(=O)(O)O)CC(=O)[O-]	N[C@H](CC(=O)[O-])CP(=O)([O-])[O-],N[C@@H]([CH-]P(=O)([O-])O)CC(=O)[O-],N[C@@H]([CH-]P(=O)([O-])[O-])CC(=O)O	mol36594	NC(CC(=O)O)CP(=O)(O)O
4.09999990463257	QSARToolbox	0	-1	[NH3+][C@@H](CCC(=O)O)P(=O)([O-])O,N[C@@H](CCC(=O)O)P(=O)(O)O,[NH3+][C@@H](CCC(=O)[O-])P(=O)(O)O	[NH3+][C@@H](CCC(=O)[O-])P(=O)([O-])O,N[C@@H](CCC(=O)[O-])P(=O)(O)O,N[C@@H](CCC(=O)O)P(=O)([O-])O,N[C-](CCC(=O)O)P(=O)(O)O,[NH3+][C@@H](CCC(=O)O)P(=O)([O-])[O-]	mol36595	NC(CCC(=O)O)P(=O)(O)O
7.86999988555908	QSARToolbox	0	-1	COC(=O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	COC(=O)CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol36596	COC(=O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
5.51999998092651	QSARToolbox	1	0	COC(=[OH+])CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2C[OH2+],COC(=O)CCc1cn2c([nH+]1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@H]2CO	COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO	mol36597	COC(=O)CCc1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
7.80999994277954	QSARToolbox	0	-1	COC(=O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	COC(=O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27576	COC(=O)CN1C(=O)NC(=O)C1Cc1ccccc1
7.81	AttenGpKa training set	0	-1	COC(=O)CN1C(=O)NC(=O)[C@H]1Cc1ccccc1	COC(=O)CN1C(=O)[N-]C(=O)[C@H]1Cc1ccccc1	mol27576	COC(=O)CN1C(=O)NC(=O)C1Cc1ccccc1
2.86999988555908	QSARToolbox	1	0	COC(=O)CNC(=O)c1ccc([NH3+])cc1,COC(=[OH+])CNC(=O)c1ccc(N)cc1,COC(=O)CNC(=[OH+])c1ccc(N)cc1	COC(=O)CNC(=O)c1ccc(N)cc1	mol36598	COC(=O)CNC(=O)c1ccc(N)cc1
7.21999979019165	QSARToolbox	0	-1	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,COC(=O)CNC(=O)c1ccc([NH+]=Cc2ccc([O-])cc2)cc1	COC(=O)C[N-]C(=O)c1ccc(N=Cc2ccc(O)cc2)cc1,COC(=O)CNC(=O)c1ccc(N=Cc2ccc([O-])cc2)cc1	mol36599	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1
3.02999997138977	QSARToolbox	1	0	COC(=O)CNC(=O)c1ccc([NH+]=Cc2ccc(OC)cc2)cc1,COC(=[OH+])CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1,COC(=O)CNC(=[OH+])c1ccc(N=Cc2ccc(OC)cc2)cc1	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1	mol36600	COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1
13.9799995422363	QSARToolbox	0	-1	COC(=O)CS[C@H](C)O	COC(=O)CS[C@H](C)[O-]	mol31160	COC(=O)CSC(C)O
4.61999988555908	QSARToolbox	1	0	COC(=O)Cc1cn2c([nH+]1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=[OH+])Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H]([OH2+])[C@H](O)[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H]([OH2+])[C@H]2CO,COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2C[OH2+],COC(=O)Cc1cn2c(n1)[C@H](NC(C)=[OH+])[C@@H](O)[C@H](O)[C@H]2CO	COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO	mol36601	COC(=O)Cc1cn2c(n1)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H]2CO
7.0	QSARToolbox	0	-1	COC(=[OH+])N(C[S-])CCN(C[S-])C(=[OH+])OC,COC(=O)N(CS)CCN(CS)C(=O)OC,COC(=O)N(C[S-])CCN(CS)C(=[OH+])OC,COC(=O)N(CS)CCN(C[S-])C(=[OH+])OC	COC(=O)N(C[S-])CCN(C[S-])C(=[OH+])OC,COC(=O)N(C[S-])CCN(CS)C(=O)OC	mol36602	COC(=O)N(CS)CCN(CS)C(=O)OC
2.73000001907349	QSARToolbox	0	-1	COC(=O)N(NC(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)N([N-]C(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-],COC(=O)N(NC(=O)Oc1ccccc1)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol36603	COC(=O)N(NC(=O)Oc1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
3.6800000667572	QSARToolbox	1	0	COC(=O)N=c1c[n+](C(C)C)[nH]o1	COC(=O)N=c1c[n+](C(C)C)[n-]o1,COC(=O)N=c1c[n+]([C-](C)C)[nH]o1	mol36604	COC(=O)N=c1c[n+](C(C)C)[n-]o1
2.90000009536743	QSARToolbox	0	-1	COC(=O)NN(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)[N-]N(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-],COC(=O)NN(C(=O)OC)[C-]([N+](=O)[O-])[N+](=O)[O-]	mol36605	COC(=O)NN(C(=O)OC)C([N+](=O)[O-])[N+](=O)[O-]
7.01999998092651	QSARToolbox	0	-1	COC(=O)NN=C(Cl)[N+](=O)[O-]	COC(=O)[N-]N=C(Cl)[N+](=O)[O-]	mol36606	COC(=O)NN=C(Cl)[N+](=O)[O-]
4.65000009536743	QSARToolbox	0	-1	COC(=O)NN=C([N+](=O)[O-])[N+](=O)[O-]	COC(=O)[N-]N=C([N+](=O)[O-])[N+](=O)[O-]	mol36607	COC(=O)NN=C([N+](=O)[O-])[N+](=O)[O-]
2.09999990463257	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc(Cl)cc1	mol36608	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1
0.97000002861023	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]	COC(=O)[N-]S(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]	mol36609	COC(=O)NS(=O)(=O)Oc1ccc(Cl)cc1[N+](=O)[O-]
1.71000003814697	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(C#N)cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc(C#N)cc1	mol36610	COC(=O)NS(=O)(=O)Oc1ccc(C#N)cc1
1.85000002384186	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc(C(C)=O)cc1	[CH2-]C(=O)c1ccc(OS(=O)(=O)NC(=O)OC)cc1,COC(=O)[N-]S(=O)(=O)Oc1ccc(C(C)=O)cc1	mol36611	COC(=O)NS(=O)(=O)Oc1ccc(C(C)=O)cc1
1.54999995231628	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol36612	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
1.1599999666214	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl	mol36613	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1Cl
0.46000000834465	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	COC(=O)[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol36614	COC(=O)NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2.40000009536743	QSARToolbox	0	-1	COC(=O)NS(=O)(=O)Oc1ccccc1	COC(=O)[N-]S(=O)(=O)Oc1ccccc1	mol36615	COC(=O)NS(=O)(=O)Oc1ccccc1
8.47000026702881	QSARToolbox	-1	-2	COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1,COC(=O)[N-]c1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,COC(=O)Nc1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1	COC(=O)[N-]c1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1,COC(=O)Nc1ccc(S(=O)(=O)[N-]CCCCCC(=O)[O-])cc1,COC(=O)[N-]c1ccc(S(=O)(=O)[N-]CCCCCC(=O)O)cc1	mol36616	COC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
3.34999990463257	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1	mol36617	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1
4.21999979019165	QSARToolbox	0	-1	COC(=O)[C@@H]1C[C@@H]1C(=O)O	COC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	mol36618	COC(=O)[C@@H]1C[C@@H]1C(=O)O
3.99000000953674	QSARToolbox	0	-1	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1C(=O)O,COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)[O-]	mol36619	COC(=O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C(=O)O
4.51999998092651	QSARToolbox	0	-1	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC	COC(=O)[C@H]1[C@](C)(C(=O)[O-])CCC[C@]1(C)C(=O)OC	mol36620	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)OC
4.17999982833862	QSARToolbox	0	-1	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)O	COC(=O)[C@H]1[C@](C)(C(=O)[O-])CCC[C@]1(C)C(=O)O	mol36621	COC(=O)[C@H]1[C@](C)(C(=O)O)CCC[C@]1(C)C(=O)O
9.05000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C,COC(=O)[C@H]1[C@@H](OC(=[OH+])c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C	mol36622	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C
7.30000019073486	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=[OH+])c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C,COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C	mol36623	COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
9.0	QSARToolbox	1	0	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1[NH+]2C,COC(=O)[C@H]1[C@@H](OC(=[OH+])c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C,COC(=[OH+])[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C	mol36624	COC(=O)[C@H]1[C@@H](OC(=O)c2cccc(C)c2)C[C@@H]2CC[C@H]1N2C
4.23999977111816	QSARToolbox	0	-1	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)O	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)[O-]	mol36625	COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C(=O)O
2.67000007629395	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)O)c1C	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)[O-])c1C,COC(=O)c1[n-]c(C)c(C[C@@H](F)C(=O)O)c1C,COC(=O)c1[nH]c(C)c(C[C-](F)C(=O)O)c1C	mol29646	COC(=O)c1[nH]c(C)c(CC(F)C(=O)O)c1C
2.67	AttenGpKa training set	0	-1	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)O)c1C	COC(=O)c1[nH]c(C)c(C[C@@H](F)C(=O)[O-])c1C,COC(=O)c1[n-]c(C)c(C[C@@H](F)C(=O)O)c1C,COC(=O)c1[nH]c(C)c(C[C-](F)C(=O)O)c1C	mol29646	COC(=O)c1[nH]c(C)c(CC(F)C(=O)O)c1C
4.67999982833862	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.69999980926514	QSARToolbox	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.69	AttenGpKa training set	0	-1	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C	COC(=O)c1[n-]c(C)c(CCC(=O)O)c1C,COC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C	mol25540	COC(=O)c1[nH]c(C)c(CCC(=O)O)c1C
4.19999980926514	QSARToolbox	0	-1	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)[O-])c1C,COC(=O)c1[nH]c([CH-]c2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,COC(=O)c1[n-]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol36632	COC(=O)c1[nH]c(Cc2[nH]c(C(=O)OC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
11.6999998092651	QSARToolbox	0	-1	COC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F	COC(=O)c1c[n-]cc1C(F)(F)C(F)(F)C(F)(F)F	mol36633	COC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
13.3000001907349	QSARToolbox	0	-1	COC(=O)c1c[nH]cc1C(F)(F)F	COC(=O)c1c[n-]cc1C(F)(F)F	mol36634	COC(=O)c1c[nH]cc1C(F)(F)F
10.3900003433228	QSARToolbox	-1	-2	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	COC(=O)c1cc(Cl)c([O-])c(C(=O)[O-])c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
1.84	AttenGpKa training set	0	-1	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
10.39	AttenGpKa training set	-1	-2	COC(=O)c1cc(Cl)c(O)c(C(=O)[O-])c1,COC(=O)c1cc(Cl)c([O-])c(C(=O)O)c1	COC(=O)c1cc(Cl)c([O-])c(C(=O)[O-])c1	mol23014	COC(=O)c1cc(Cl)c(O)c(C(=O)O)c1
2.35999989509583	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)[O-]	mol36635	COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
5.73999977111816	QSARToolbox	0	-1	COC(=O)c1cc([N+](=O)[O-])ccc1S	COC(=O)c1cc([N+](=O)[O-])ccc1[S-]	mol36636	COC(=O)c1cc([N+](=O)[O-])ccc1S
11.9099998474121	QSARToolbox	-1	-2	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	COC(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
2.51	AttenGpKa training set	0	-1	COC(=O)c1ccc(O)c(C(=O)O)c1	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
11.91	AttenGpKa training set	-1	-2	COC(=O)c1ccc(O)c(C(=O)[O-])c1,COC(=O)c1ccc([O-])c(C(=O)O)c1	COC(=O)c1ccc([O-])c(C(=O)[O-])c1	mol22841	COC(=O)c1ccc(O)c(C(=O)O)c1
10.4799995422363	QSARToolbox	0	-1	COC(=O)c1ccc(/C=N/O)cc1	COC(=O)c1ccc(/C=N/[O-])cc1	mol31586	COC(=O)c1ccc(/C=N/O)cc1
10.28	AttenGpKa training set	0	-1	COC(=O)c1ccc(/C=N/O)cc1	COC(=O)c1ccc(/C=N/[O-])cc1	mol31586	COC(=O)c1ccc(/C=N/O)cc1
2.50999999046326	QSARToolbox	0	-1	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol36637	COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
9.89999961853027	QSARToolbox	-1	-2	COC(=O)c1ccc2c(c1)O[C@@H](O)C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2O,COC(=O)c1ccc2c(c1)O[C-](O)C(=O)N2O	COC(=O)c1ccc2c(c1)O[C-](O)C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C@@H]([O-])C(=O)N2[O-],COC(=O)c1ccc2c(c1)O[C-]([O-])C(=O)N2O	mol36638	COC(=O)c1ccc2c(c1)OC(O)C(=O)N2O
6.19999980926514	QSARToolbox	0	-1	COC(=O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)O)c21	COC(=O)c1cccc2c1[C@@H]1CC[C@H]2c2cccc(C(=O)[O-])c21	mol36639	COC(=O)c1cccc2c1C1CCC2c2cccc(C(=O)O)c21
9.35000038146973	QSARToolbox	0	-1	COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1	COC(=O)c1ccccc1NC(=S)[N-]C(=O)c1ccccc1,COC(=O)c1ccccc1[N-]C(=S)NC(=O)c1ccccc1	mol36640	COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1
6.59999990463257	QSARToolbox	1	0	COC(=O)c1cnccc1[NH3+],COC(=[OH+])c1cnccc1N,COC(=O)c1c[nH+]ccc1N	COC(=O)c1cnccc1N	mol36641	COC(=O)c1cnccc1N
6.90000009536743	QSARToolbox	1	0	COC(=[OH+])c1cnccc1N(C)C,COC(=O)c1cnccc1[NH+](C)C,COC(=O)c1c[nH+]ccc1N(C)C	COC(=O)c1cnccc1N(C)C	mol36642	COC(=O)c1cnccc1N(C)C
1.60000002384186	QSARToolbox	0	-1	COC(S)=C1c2ccccc2-c2ccccc21	COC([S-])=C1c2ccccc2-c2ccccc21	mol31249	COC(S)=C1c2ccccc2-c2ccccc21
1.6	AttenGpKa training set	0	-1	COC(S)=C1c2ccccc2-c2ccccc21	COC([S-])=C1c2ccccc2-c2ccccc21	mol31249	COC(S)=C1c2ccccc2-c2ccccc21
4.01999998092651	QSARToolbox	0	-1	COC1=C(C2=C(O)C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O	[CH2-]C1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(OC)C1=O,[CH2-]C1=CC(=O)C(C2=C(OC)C(=O)C(C)=CC2=O)=C(O)C1=O,COC1=C(C2=C([O-])C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O	mol36643	COC1=C(C2=C(O)C(=O)C(C)=CC2=O)C(=O)C=C(C)C1=O
3.74000000953674	QSARToolbox	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
3.74	AttenGpKa training set	1	0	COC1=C(C)C(=[OH+])C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+],COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
5.69	AttenGpKa training set	0	-1	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O	[CH2-]C1=C(OC)C(=O)C(C)=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C1=O,COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)[O-])=C(C)C1=O,[CH2-]C1=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C(=O)C(C)=C(OC)C1=O	mol29985	COC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O
5.90000009536743	QSARToolbox	0	-1	C=C(C)[C@@]1(O)OC(=O)C=C1OC	C=C(C)[C@@]1([O-])OC(=O)C=C1OC	mol36644	C=C(C)C1(O)OC(=O)C=C1OC
0.730000019073486	QSARToolbox	1	0	COC1=[NH+]C2=CC=CC=C(C=C1)C2	COC1=NC2=CC=CC=C(C=C1)C2	mol36645	COC1=NC2=CC=CC=C(C=C1)C2
8.60000038146973	QSARToolbox	0	-1	COCC(=O)/C=C(\O)COC	COCC(=O)/C=C(\[O-])COC,CO[CH-]/C(O)=C/C(=O)COC,CO[CH-]C(=O)/C=C(\O)COC	mol36646	COCC(=O)/C=C(\O)COC
13.1700000762939	QSARToolbox	0	-1	COCC(O)(O)COC	COCC([O-])(O)COC	mol36647	COCC(O)(O)COC
4.23000001907349	QSARToolbox	1	0	COC[C@H](O)CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)=[OH+])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(O)=[OH+])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H]([OH2+])CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1	COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CCN(CC(=O)O)CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)O)CCN(CC(=O)O)CC1,COC[C@H](O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC1,COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	mol36648	COCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
4.01999998092651	QSARToolbox	2	1	COC[C@@H]([OH2+])C[NH+]1CCNCC1,COC[C@@H]([OH2+])CN1CC[NH2+]CC1,COC[C@@H](O)C[NH+]1CC[NH2+]CC1	COC[C@@H](O)CN1CC[NH2+]CC1,COC[C@@H]([OH2+])CN1CCNCC1,COC[C@@H](O)C[NH+]1CCNCC1	mol36649	COCC(O)CN1CCNCC1
2.20000004768372	QSARToolbox	0	-1	COCC[NH+](CC(=O)[O-])CC(=O)O,COCCN(CC(=O)O)CC(=O)O	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	mol29405	COCCN(CC(=O)O)CC(=O)O
2.2	AttenGpKa training set	0	-1	COCC[NH+](CC(=O)[O-])CC(=O)O,COCCN(CC(=O)O)CC(=O)O	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	mol29405	COCCN(CC(=O)O)CC(=O)O
8.96	AttenGpKa training set	-1	-2	COCC[NH+](CC(=O)[O-])CC(=O)[O-],COCCN(CC(=O)[O-])CC(=O)O	COCCN(CC(=O)[O-])CC(=O)[O-]	mol29405	COCCN(CC(=O)O)CC(=O)O
6.44999980926514	QSARToolbox	1	0	COCCN(N)c1[nH+]cnc2c(OC)c(OC)c(OC)cc12,COCCN(N)c1nc[nH+]c2c(OC)c(OC)c(OC)cc12,COCCN([NH3+])c1ncnc2c(OC)c(OC)c(OC)cc12,COCC[NH+](N)c1ncnc2c(OC)c(OC)c(OC)cc12	COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12	mol36650	COCCN(N)c1ncnc2c(OC)c(OC)c(OC)cc12
6.8899998664856	QSARToolbox	1	0	COCCN1CCOCCOCC[NH+](CCOC)CCOCCOCC1	COCCN1CCOCCOCCN(CCOC)CCOCCOCC1	mol36651	COCCN1CCOCCOCCN(CCOC)CCOCCOCC1
8.0	QSARToolbox	1	0	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[OH2+],COCCNC[C@@H]1O[C@H](C[OH2+])[C@H](O)[C@H](O)[C@H]1O,COCCNC[C@@H]1O[C@H](CO)[C@H]([OH2+])[C@H](O)[C@H]1O,COCC[NH2+]C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H]([OH2+])[C@H]1O	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol36652	COCCNC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
2.79999995231628	QSARToolbox	0	-1	COCCNP(=O)(O)O	COCC[N-]P(=O)(O)O,COCCNP(=O)([O-])O	mol36653	COCCNP(=O)(O)O
2.5	QSARToolbox	1	0	COCC[NH2+]c1cccc(C(F)(F)F)c1	COCCNc1cccc(C(F)(F)F)c1	mol36654	COCCNc1cccc(C(F)(F)F)c1
9.09000015258789	QSARToolbox	0	-1	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[nH]n1	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[n-]n1	mol36655	COCCOCCOC(=O)c1cc(C(=O)OCCOCCOC)[nH]n1
3.52999997138977	QSARToolbox	1	0	COCCOCc1cccc(COCCOC)[nH+]1	COCCOCc1cccc(COCCOC)n1	mol36656	COCCOCc1cccc(COCCOC)n1
6.5	QSARToolbox	0	-1	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1O,COCc1cc([NH+]=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-],COCc1cc(N=[NH+]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-]	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1[O-]	mol36657	COCc1cc(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(COC)c1O
3.29999995231628	QSARToolbox	0	-1	COCc1cccc(COC)c1C(=O)O	COCc1cccc(COC)c1C(=O)[O-]	mol36658	COCc1cccc(COC)c1C(=O)O
5.90000009536743	QSARToolbox	1	0	COCc1cnc[nH+]c1N,COCc1cncnc1[NH3+],COCc1c[nH+]cnc1N	COCc1cncnc1N	mol36659	COCc1cncnc1N
4.34999990463257	QSARToolbox	0	-1	COCc1cocc1C(=O)O	COCc1cocc1C(=O)[O-]	mol36660	COCc1cocc1C(=O)O
4.82999992370606	QSARToolbox	0	-1	CON=C(C)c1cc(C)cc(C(=O)Nc2[nH]nn[nH+]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O,CON=C(C)c1cc(C)cc(C(=O)Nc2nn[nH+][nH]2)c1[O-],CO[NH+]=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2n[nH+]n[nH]2)c1[O-]	CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1[O-],CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[n-]2)c1O,CON=C(C)c1cc(C)cc(C(=O)[N-]c2nnn[nH]2)c1O	mol36661	CON=C(C)c1cc(C)cc(C(=O)Nc2nnn[nH]2)c1O
1.41999995708466	QSARToolbox	1	0	CON[C@H](C)C(O)=[OH+],CO[NH2+][C@H](C)C(=O)O	CON[C@H](C)C(=O)O,CO[NH2+][C@H](C)C(=O)[O-]	mol36662	CONC(C)C(=O)O
2.20000004768372	QSARToolbox	0	-1	COP(=O)(NS(C)(=O)=O)OC	COP(=O)([N-]S(C)(=O)=O)OC	mol9116	COP(=O)(NS(C)(=O)=O)OC
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc(Br)cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc(Br)cc1	mol36666	COP(=O)(OC)C(C=O)=NNc1ccc(Br)cc1
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc(F)cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc(F)cc1	mol36667	COP(=O)(OC)C(C=O)=NNc1ccc(F)cc1
7.21999979019165	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1	COP(=O)(OC)C(C=O)=N[N-]c1ccc([N+](=O)[O-])cc1	mol36668	COP(=O)(OC)C(C=O)=NNc1ccc([N+](=O)[O-])cc1
7.65000009536743	QSARToolbox	0	-1	COP(=O)(OC)C(C=O)=NNc1ccccc1[N+](=O)[O-]	COP(=O)(OC)C(C=O)=N[N-]c1ccccc1[N+](=O)[O-]	mol36669	COP(=O)(OC)C(C=O)=NNc1ccccc1[N+](=O)[O-]
0.699999988079071	QSARToolbox	0	-1	CO[P@@](=O)(O)CC(C)=O	CO[P@@](=O)([O-])CC(C)=O,CO[P@@](=O)(O)[CH-]C(C)=O,[CH2-]C(=O)C[P@](=O)(O)OC	mol36670	COP(=O)(O)CC(C)=O
4.3899998664856	QSARToolbox	-1	-2	CO[P@@](=O)([O-])O/C(C)=C1/C=CC=CC1=[N+]([O-])O,CO[P@@](=O)(O)O/C(C)=C1/C=CC=CC1=[N+]([O-])[O-]	CO[P@@](=O)([O-])O/C(C)=C1/C=CC=CC1=[N+]([O-])[O-]	mol36671	COP(=O)(O)O/C(C)=C1/C=CC=CC1=[N+]([O-])O
6.96000003814697	QSARToolbox	0	-1	CO[P@](=O)(O)Oc1cccc2cccc(N(C)C)c12,CO[P@](=O)([O-])Oc1cccc2cccc([NH+](C)C)c12	CO[P@](=O)([O-])Oc1cccc2cccc(N(C)C)c12	mol36672	COP(=O)(O)Oc1cccc2cccc(N(C)C)c12
1.97000002861023	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccc(Cl)cc1	COS(=O)(=O)[N-]C(=O)Oc1ccc(Cl)cc1	mol36674	COS(=O)(=O)NC(=O)Oc1ccc(Cl)cc1
1.76999998092651	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1	COS(=O)(=O)[N-]C(=O)Oc1ccc(C#N)cc1	mol36675	COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1
1.87000000476837	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1cccc(Cl)c1	COS(=O)(=O)[N-]C(=O)Oc1cccc(Cl)c1	mol36676	COS(=O)(=O)NC(=O)Oc1cccc(Cl)c1
2.25	QSARToolbox	0	-1	COS(=O)(=O)NC(=O)Oc1ccccc1	COS(=O)(=O)[N-]C(=O)Oc1ccccc1	mol36677	COS(=O)(=O)NC(=O)Oc1ccccc1
3.79999995231628	QSARToolbox	3	2	CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]	CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)N1[O],CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]	mol36678	CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)N1[O]
4.46999979019165	QSARToolbox	0	-1	CO[C@@H]1C[C@H]1C(=O)O	CO[C@@H]1C[C@H]1C(=O)[O-]	mol36679	CO[C@@H]1C[C@H]1C(=O)O
2.98000001907349	QSARToolbox	0	-1	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol36680	CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
13.1700000762939	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CO[C@@H]1O[C@H](CO)[C@@H]([O-])[C@@H]1[O-]	mol36681	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
13.1800003051758	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1[O-]	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@@H]1[O-]	mol36682	CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
12.8699998855591	QSARToolbox	-1	-2	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@H]1O	CO[C@@H]1O[C@H](C[O-])[C@H](O)[C@H]1[O-],CO[C@@H]1O[C@H](C[O-])[C@H]([O-])[C@H]1O,CO[C@@H]1O[C@H](CO)[C@H]([O-])[C@H]1[O-]	mol36683	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
13.6899995803833	QSARToolbox	-1	-2	CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO,CO[C@H]1[C@@H](O)[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1CO	CO[C@H]1[C@@H](O)[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[O-],CO[C@H]1[C@@H]([O-])[C@H](n2cnc3c([NH-])ncnc32)O[C@@H]1CO	mol36684	CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
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13.3000001907349	QSARToolbox	-1	-2	CO[C@H]1O[C@H](CO)[C@H](O)[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1O,CO[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1O	CO[C@H]1O[C@H](CO)[C@H]([O-])[C@H]1[O-],CO[C@H]1O[C@H](C[O-])[C@H]([O-])[C@H]1O,CO[C@H]1O[C@H](C[O-])[C@H](O)[C@H]1[O-]	mol36690	CO[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
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3.38000011444092	QSARToolbox	-1	-2	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
9.60000038146973	QSARToolbox	-2	-3	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1([N-]C(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C-](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
2.17000007629395	QSARToolbox	1	0	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(O)=[OH+])=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=[OH+])[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(O)=[OH+])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=[OH+])N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21	CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+]n[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3n[nH+][nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nn[nH+]n3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)[O-])=C(CSc3[nH+][nH+]nn3C)CO[C@@H]21,CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3[nH+]nnn3C)CO[C@@H]21	mol36692	CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21
5.80999994277954	QSARToolbox	0	-1	CO/C(C)=C\C(=O)O	CO/C(C)=C\C(=O)[O-]	mol36693	CO/C(C)=C\C(=O)O
9.38000011444092	QSARToolbox	1	0	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=[NH+]/O,CO/[NH+]=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O,CO/[NH+]=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/[O-],CO/[NH+]=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/O,CO/N=C(\C)CC(C)(C)[NH2+]CC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/O	CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/[O-],CO/[NH+]=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/[O-],CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O,CO/N=C(\C)CC(C)(C)[NH2+]CCNC(C)(C)C/C(C)=N/[O-]	mol36694	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/O
9.34000015258789	QSARToolbox	1	0	CO/N=C(\C)CC(C)(C)NCC[NH2+]C(C)(C)C/C(C)=N/OC,CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=[NH+]/OC	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/OC	mol36695	CO/N=C(\C)CC(C)(C)NCCNC(C)(C)C/C(C)=N/OC
2.95000004768372	QSARToolbox	1	0	COc1c(I)cc(Cl)c2ccc[nH+]c12	COc1c(I)cc(Cl)c2cccnc12	mol36696	COc1c(I)cc(Cl)c2cccnc12
7.17999982833862	QSARToolbox	1	0	COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2cnc(N)[nH+]c2[NH3+])cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)nc2[NH3+])cc1O,COc1c(O)cc(Cc2c[nH+]c(N)nc2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2[NH3+])cc1[O-],COc1c(O)cc(Cc2cnc(N)nc2[NH3+])cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2cnc([NH3+])nc2[NH3+])cc1O	COc1c([O-])cc(Cc2cnc([NH3+])nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2c[nH+]c(N)nc2[NH3+])cc1[O-],COc1c([O-])cc(Cc2cnc(N)[nH+]c2[NH3+])cc1[O-],COc1c([O-])cc(Cc2cnc([NH3+])[nH+]c2N)cc1[O-],COc1c([O-])cc(Cc2cnc(N)nc2[NH3+])cc1O,COc1c([O-])cc(Cc2cnc(N)[nH+]c2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c([NH3+])nc2N)cc1[O-],COc1c(O)cc(Cc2cnc(N)nc2N)cc1O,COc1c([O-])cc(Cc2c[nH+]c(N)nc2N)cc1O,COc1c([O-])cc(Cc2cnc([NH3+])nc2[NH3+])cc1[O-]	mol36697	COc1c(O)cc(Cc2cnc(N)nc2N)cc1O
7.07000017166138	QSARToolbox	1	0	COc1c(N(C)C)cc(Cc2cnc(N)[nH+]c2N)cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2cnc([NH3+])nc2N)cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=[OH+],COc1c(N(C)C(C)=O)cc(Cc2cnc(N)nc2N)cc1[NH+](C)C,COc1c(N(C)C)cc(Cc2cnc(N)nc2[NH3+])cc1N(C)C(C)=O,COc1c(N(C)C)cc(Cc2c[nH+]c(N)nc2N)cc1N(C)C(C)=O	COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=O	mol36698	COc1c(N(C)C)cc(Cc2cnc(N)nc2N)cc1N(C)C(C)=O
9.13000011444092	QSARToolbox	1	0	COc1cc(C(=[OH+])N(N)CCO)c(/N=C/N)c(OC)c1OC,COc1cc(C(=O)N(N)CC[OH2+])c(/N=C/N)c(OC)c1OC,COc1cc(C(=O)N(N)CCO)c(/[NH+]=C/N)c(OC)c1OC,COc1cc(C(=O)N([NH3+])CCO)c(/N=C/N)c(OC)c1OC	COc1cc(C(=O)N(N)CCO)c(/N=C/N)c(OC)c1OC	mol36700	COc1cc(C(=O)N(N)CCO)c(/N=C/N)c(OC)c1OC
9.89999961853027	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36701	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.1999998092651	QSARToolbox	-1	-2	""	""	mol36702	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CC(=O)O)C(O)C(O)C2O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
9.80000019073486	QSARToolbox	1	0	COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36703	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.8500003814697	QSARToolbox	-1	-2	O=C(O)c1ccc(Cl)cc1C(=O)[N-]c1ccccc1,O=C([O-])c1ccc(Cl)cc1C(=O)Nc1ccccc1	O=C([O-])c1ccc(Cl)cc1C(=O)[N-]c1ccccc1	mol36704	O=C(O)c1ccc(Cl)cc1C(=O)Nc1ccccc1
8.15999984741211	QSARToolbox	-1	-2	O=C(O)c1ccc(NCCS(=O)(=O)[O-])cc1,O=C([O-])c1ccc(NCCS(=O)(=O)O)cc1,O=C([O-])c1ccc([NH2+]CCS(=O)(=O)[O-])cc1	O=C([O-])c1ccc(NCCS(=O)(=O)[O-])cc1	mol36705	O=C(O)c1ccc(NCCS(=O)(=O)O)cc1
4.6100001335144	QSARToolbox	0	-1	O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1	O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C([O-])c1ccc(-n2[nH+]c(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)[nH+]c2-c2ccccc2[O-])cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2O)cc1,O=C([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2O)cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=C(O)c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1	mol36706	O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
4.40000009536743	QSARToolbox	0	-1	O=C(O)c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1,O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=N[NH+]2c2ccccc2)cc1,O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=[NH+]N2c2ccccc2)cc1	O=C([O-])c1ccc([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1	mol36707	O=C(O)c1ccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1
4.5	QSARToolbox	0	-1	N#Cc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,[NH+]#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,N#Cc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1,N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)O)cc3)C2)cc1	N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1	mol36708	N#Cc1ccc(C2=NN(c3ccccc3)C(c3ccc(C(=O)O)cc3)C2)cc1
4.40000009536743	QSARToolbox	0	-1	O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=[NH+]N2c2ccccc2)cc1,O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=N[NH+]2c2ccccc2)cc1,O=C(O)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	O=C([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	mol36709	O=C(O)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
10.6999998092651	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)[N-]c1ccccc1	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[N-]c1ccccc1	mol36710	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1
4.59999990463257	QSARToolbox	-2	-3	O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+][NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1	O=C([O-])c1ccc(S(=O)(=O)[O-])cc1[NH+]=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=[NH+]C(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=[NH+]Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[NH2+]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-])c1ccccc1,O=C(O)c1ccc(S(=O)(=O)[O-])cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1,O=C([O-])c1ccc(S(=O)(=O)O)cc1N=NC(=N[N-]c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1	mol36711	O=C(O)c1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O)c1ccccc1
10.5	QSARToolbox	-2	-3	O=C([O-])c1cccc(N=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C(O)c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C([O-])c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,O=C([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=C([O-])c1cccc([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	O=C([O-])c1cccc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol36713	O=C(O)c1cccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
5.67000007629395	QSARToolbox	0	-1	O=C(O)c1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	O=C([O-])c1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	mol36714	O=C(O)c1cccc2c1C1CCC2c2cccc(C(=O)O)c21
6.07000017166138	QSARToolbox	0	-1	[NH+]#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21,N#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)O)c21	N#Cc1cccc2c1[C@H]1CC[C@@H]2c2cccc(C(=O)[O-])c21	mol36715	N#Cc1cccc2c1C1CCC2c2cccc(C(=O)O)c21
16.3899993896484	QSARToolbox	-1	-2	O=C([O-])c1cccc2[nH]ccc12,O=C(O)c1cccc2[n-]ccc12	O=C([O-])c1cccc2[n-]ccc12	mol36716	O=C(O)c1cccc2[nH]ccc12
3.25	QSARToolbox	0	-1	O=C(O)c1cccc2noc(-c3ccccc3)c12,O=C([O-])c1cccc2[nH+]oc(-c3ccccc3)c12	O=C([O-])c1cccc2noc(-c3ccccc3)c12	mol36717	O=C(O)c1cccc2noc(-c3ccccc3)c12
5.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)C(Br)(Br)Br	O=C([O-])c1ccccc1C(=O)C(Br)(Br)Br	mol36718	O=C(O)c1ccccc1C(=O)C(Br)(Br)Br
3.33999991416931	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Nc1ccccc1O	O=C([O-])c1ccccc1C(=O)Nc1ccccc1O,O=C(O)c1ccccc1C(=O)[N-]c1ccccc1O,O=C(O)c1ccccc1C(=O)Nc1ccccc1[O-]	mol36719	O=C(O)c1ccccc1C(=O)Nc1ccccc1O
2.95000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1ccc(Cl)cc1	O=C([O-])c1ccccc1C(=O)Oc1ccc(Cl)cc1	mol36720	O=C(O)c1ccccc1C(=O)Oc1ccc(Cl)cc1
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1cccc(Cl)c1	O=C([O-])c1ccccc1C(=O)Oc1cccc(Cl)c1	mol36721	O=C(O)c1ccccc1C(=O)Oc1cccc(Cl)c1
3.05999994277954	QSARToolbox	0	-1	O=C(O)c1ccccc1C(=O)Oc1ccccc1	O=C([O-])c1ccccc1C(=O)Oc1ccccc1	mol36722	O=C(O)c1ccccc1C(=O)Oc1ccccc1
3.79999995231628	QSARToolbox	0	-1	[NH+]#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=N[NH+](c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1,N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)O)C2)cc1	N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])C2)cc1	mol36723	N#Cc1ccc(C2=NN(c3ccccc3)C(c3ccccc3C(=O)O)C2)cc1
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1,O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=N[NH+]1c1ccccc1,O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=[NH+]N1c1ccccc1	O=C([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccccc1	mol36724	O=C(O)c1ccccc1C1CC(c2ccccc2)=NN1c1ccccc1
3.83999991416931	QSARToolbox	1	0	O=C(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,OC(=[OH+])c1ccccc1N=C(c1ccccc1)c1ccccc1O	O=C(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=C([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,O=C(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-]	mol36725	O=C(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O
8.28999996185303	QSARToolbox	0	-1	O=C([O-])c1ccccc1[NH+]=C1CCCN1,O=C(O)c1ccccc1N=C1CCCN1	O=C([O-])c1ccccc1N=C1CCCN1,O=C(O)c1ccccc1N=C1CCC[N-]1	mol36726	O=C(O)c1ccccc1N=C1CCCN1
6.11999988555908	QSARToolbox	1	0	O=C(O)c1ccccc1/[NH+]=C\C=C\c1ccccc1,OC(=[OH+])c1ccccc1/N=C\C=C\c1ccccc1	O=C([O-])c1ccccc1/[NH+]=C\C=C\c1ccccc1,O=C(O)c1ccccc1/N=C\C=C\c1ccccc1	mol36727	O=C(O)c1ccccc1N=C/C=C/c1ccccc1
8.22999954223633	QSARToolbox	0	-1	O=C([O-])c1ccccc1[NH+]=Cc1ccccc1O,O=C(O)c1ccccc1N=Cc1ccccc1O,O=C(O)c1ccccc1[NH+]=Cc1ccccc1[O-]	O=C([O-])c1ccccc1N=Cc1ccccc1O,O=C(O)c1ccccc1N=Cc1ccccc1[O-],O=C([O-])c1ccccc1[NH+]=Cc1ccccc1[O-]	mol36728	O=C(O)c1ccccc1N=Cc1ccccc1O
9.85000038146973	QSARToolbox	-1	-2	O=C(NC(=S)Nc1ccccc1C(=O)[O-])c1ccccc1,O=C(NC(=S)[N-]c1ccccc1C(=O)O)c1ccccc1,O=C([N-]C(=S)Nc1ccccc1C(=O)O)c1ccccc1	O=C([N-]C(=S)Nc1ccccc1C(=O)[O-])c1ccccc1,O=C([N-]C(=S)[N-]c1ccccc1C(=O)O)c1ccccc1,O=C(NC(=S)[N-]c1ccccc1C(=O)[O-])c1ccccc1	mol36729	O=C(NC(=S)Nc1ccccc1C(=O)O)c1ccccc1
2.0699999332428	QSARToolbox	-1	-2	O=C(O)c1ccccc1NS(=O)(=O)[O-],O=C(O)c1ccccc1[N-]S(=O)(=O)O,O=C([O-])c1ccccc1[NH2+]S(=O)(=O)[O-],O=C([O-])c1ccccc1NS(=O)(=O)O	O=C([O-])c1ccccc1NS(=O)(=O)[O-],O=C(O)c1ccccc1[N-]S(=O)(=O)[O-],O=C([O-])c1ccccc1[N-]S(=O)(=O)O	mol36730	O=C(O)c1ccccc1NS(=O)(=O)O
6.13000011444092	QSARToolbox	0	-1	O=C1NC(=O)C(/N=[NH+]/c2ccccc2C(=O)[O-])C(=O)N1,O=C1NC(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1,O=C1NC(=O)C(/[NH+]=N/c2ccccc2C(=O)[O-])C(=O)N1	O=C1NC(=O)C(/N=N/c2ccccc2C(=O)[O-])C(=O)N1,O=C1[N-]C(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=O)[nH]c1=O	mol36731	O=C1NC(=O)C(/N=N/c2ccccc2C(=O)O)C(=O)N1
7.44999980926514	QSARToolbox	0	-1	O=C([O-])c1ccccc1/[NH+]=N/C1C(=O)NC(=S)NC1=O,O=C([O-])c1ccccc1/N=N/C1C(=O)NC(=[SH+])NC1=O,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,O=C([O-])c1ccccc1/N=[NH+]/C1C(=O)NC(=S)NC1=O,O=C(O)c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O	O=C(O)c1ccccc1/N=N/C1C(=O)[N-]C(=S)NC1=O,O=C([O-])c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O,O=C([O-])c1ccccc1/N=N/[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,O=C(O)c1ccccc1/N=N/[c-]1c(=O)[nH]c(=S)[nH]c1=O	mol36732	O=C(O)c1ccccc1/N=N/C1C(=O)NC(=S)NC1=O
3.60999989509583	QSARToolbox	0	-1	O=Cc1cc(C(=O)O)cs1	O=Cc1cc(C(=O)[O-])cs1	mol36733	O=Cc1cc(C(=O)O)cs1
3.29999995231628	QSARToolbox	0	-1	O=C([O-])c1nnc(O)[nH+]c1O,O=C(O)c1n[nH+]c(O)nc1[O-],O=C(O)c1nnc(O)nc1O,O=C([O-])c1[nH+][nH+]c(O)nc1[O-],O=C([O-])c1n[nH+]c(O)nc1O,O=C([O-])c1[nH+]nc(O)nc1O,O=C(O)c1[nH+]nc(O)nc1[O-],O=C(O)c1[nH+]nc([O-])nc1O	O=C(O)c1nnc(O)nc1[O-],O=C(O)c1[nH+]nc([O-])nc1[O-],O=C([O-])c1n[nH+]c(O)nc1[O-],O=C([O-])c1nnc(O)nc1O,O=C(O)c1nnc([O-])nc1O,O=C([O-])c1[nH+]nc(O)nc1[O-],O=C([O-])c1[nH+]nc([O-])nc1O	mol36734	O=C(O)c1nnc(O)nc1O
3.5	QSARToolbox	-1	-2	O=C([O-])c1n[nH+]c(S)nc1[O-],O=C(O)c1[nH+]nc([S-])nc1[O-],O=C(O)c1nnc([S-])nc1O,O=C([O-])c1[nH+]nc(S)nc1[O-],O=C([O-])c1nnc(S)nc1O,O=C([O-])c1[nH+]nc([S-])nc1O,O=C(O)c1nnc(S)nc1[O-]	O=C([O-])c1nnc(S)nc1[O-],O=C([O-])c1nnc([S-])nc1O,O=C(O)c1nnc([S-])nc1[O-],O=C([O-])c1[nH+]nc([S-])nc1[O-]	mol36735	O=C(O)c1nnc(S)nc1O
4.30000019073486	QSARToolbox	-1	-2	O=C([O-])c1nncnc1O,O=C([O-])c1n[nH+]cnc1[O-],O=C(O)c1nncnc1[O-],O=C([O-])c1[nH+]ncnc1[O-]	O=C([O-])c1nncnc1[O-]	mol36736	O=C(O)c1nncnc1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)c1occ(Cl)c1Cl	O=C([O-])c1occ(Cl)c1Cl	mol36737	O=C(O)c1occ(Cl)c1Cl
2.59999990463257	QSARToolbox	0	-1	OC(=S)COc1ccc(Cl)cc1Cl	[O-]C(=S)COc1ccc(Cl)cc1Cl	mol36738	OC(=S)COc1ccc(Cl)cc1Cl
4.76999998092651	QSARToolbox	0	-1	[O-]C(=S)c1ccc[nH+]c1,OC(=S)c1cccnc1	[O-]C(=S)c1cccnc1	mol36739	OC(=S)c1cccnc1
4.21000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccc(Br)cc1,O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(Br)cc1	mol36740	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(Br)cc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1	O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccc(Cl)cc1,O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@H]([O-])c1ccc(Cl)cc1	mol36741	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(Cl)cc1
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1	O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1,O=C([O-])[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccc(F)cc1,O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccc(F)cc1	mol36742	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccc(F)cc1
4.03999996185303	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1	O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1cccc(F)c1,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1cccc(F)c1	mol36743	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1cccc(F)c1
4.05000019073486	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F	O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F,O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1F,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@@H]([O-])c1ccccc1F	mol36744	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccccc1F
3.9300000667572	QSARToolbox	0	-1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1	O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C@H]([O-])c1ccco1,O=C([O-])[C@H](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1,O=C(O)[C-](c1ccc(-c2ccccc2)cc1)[C@H](O)c1ccco1,O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)[C-](O)c1ccco1	mol36745	O=C(O)C(c1ccc(-c2ccccc2)cc1)C(O)c1ccco1
4.30000019073486	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1	O=C([O-])[C@@H](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1,O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@H]([O-])c1ccc(Br)cc1,O=C(O)[C-](c1ccc(C2CCCCC2)cc1)[C@H](O)c1ccc(Br)cc1	mol36746	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccc(Br)cc1
4.26999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1	O=C(O)[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H]([O-])c1ccc(Cl)cc1,O=C([O-])[C@@H](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1,O=C(O)[C-](c1ccc(C2CCCCC2)cc1)[C@@H](O)c1ccc(Cl)cc1	mol36747	O=C(O)C(c1ccc(C2CCCCC2)cc1)C(O)c1ccc(Cl)cc1
8.85999965667725	QSARToolbox	-3	-4	O=P(O)(O)[C-](O)[C@@H](O)P(=O)([O-])[O-],O=P([O-])([O-])[C@H](O)[C@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])(O)[C-](O)[C@@H](O)P(=O)([O-])O,O=P(O)(O)[C-](O)[C@@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-](O)[C@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H]([O-])P(=O)(O)O,O=P(O)(O)[C-]([O-])[C-](O)P(=O)(O)O,O=P([O-])(O)[C@H]([O-])[C@H]([O-])P(=O)(O)O,O=P([O-])([O-])[C-](O)[C@H](O)P(=O)(O)O,O=P([O-])(O)[C@H](O)[C@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-]([O-])[C@H](O)P(=O)(O)O,O=P([O-])([O-])[C@H](O)[C@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@H]([O-])[C@H](O)P(=O)(O)O,O=P([O-])(O)[C-](O)[C-](O)P(=O)(O)O	O=P(O)(O)[C-]([O-])[C@@H]([O-])P(=O)([O-])O,O=P([O-])([O-])[C@H]([O-])[C@H]([O-])P(=O)(O)O,O=P([O-])(O)[C-](O)[C@@H](O)P(=O)([O-])[O-],O=P(O)(O)[C-](O)[C@@H]([O-])P(=O)([O-])[O-],O=P([O-])([O-])[C@H](O)[C@H]([O-])P(=O)([O-])O,O=P([O-])([O-])[C-](O)[C@H]([O-])P(=O)(O)O,O=P([O-])(O)[C@H]([O-])[C@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-]([O-])[C@@H]([O-])P(=O)(O)O,O=P([O-])([O-])[C-](O)[C-](O)P(=O)(O)O,O=P([O-])(O)[C-](O)[C@@H]([O-])P(=O)([O-])O,O=P([O-])(O)[C-](O)[C-](O)P(=O)([O-])O,O=P([O-])(O)[C-](O)[C-]([O-])P(=O)(O)O,O=P([O-])(O)[C-]([O-])[C-](O)P(=O)(O)O,O=P([O-])([O-])[C-](O)[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@H](O)[C@H](O)P(=O)([O-])[O-],O=P(O)(O)[C-]([O-])[C-]([O-])P(=O)(O)O,O=P([O-])(O)[C-]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C@@H]([O-])[C@@H](O)P(=O)([O-])O,O=P([O-])([O-])[C-]([O-])[C@H](O)P(=O)(O)O,O=P(O)(O)[C-]([O-])[C@@H](O)P(=O)([O-])[O-]	mol36748	O=P(O)(O)C(O)C(O)P(=O)(O)O
4.0	QSARToolbox	0	-1	O=C(O)C[C@@H](O)C(Cl)(Cl)Cl	O=C(O)C[C@@H]([O-])C(Cl)(Cl)Cl,O=C([O-])C[C@@H](O)C(Cl)(Cl)Cl	mol36749	O=C(O)CC(O)C(Cl)(Cl)Cl
3.10999989509583	QSARToolbox	-1	-2	O=[N+]([O-])OC[C@@H](CCCC([O-])(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-]	O=[N+]([O-])OC[C@@H](CCCC([O-])(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])O)P(=O)([O-])O)O[N+](=O)[O-],O=[N+]([O-])OC[C@@H](CCCC(O)(P(=O)([O-])[O-])P(=O)(O)O)O[N+](=O)[O-]	mol36750	O=[N+]([O-])OCC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
2.84999990463257	QSARToolbox	-1	-2	O=[N+]([O-])OCCCCC(O)(P(=O)([O-])O)P(=O)(O)O,O=[N+]([O-])OCCCCC([O-])(P(=O)(O)O)P(=O)(O)O	O=[N+]([O-])OCCCCC(O)(P(=O)([O-])[O-])P(=O)(O)O,O=[N+]([O-])OCCCCC(O)(P(=O)([O-])O)P(=O)([O-])O,O=[N+]([O-])OCCCCC([O-])(P(=O)([O-])O)P(=O)(O)O	mol36751	O=[N+]([O-])OCCCCC(O)(P(=O)(O)O)P(=O)(O)O
5.73999977111816	QSARToolbox	-1	-2	O=P([O-])([O-])C(O)(CC[NH+]1CCCCC1)P(=O)(O)O,O=P([O-])(O)C(O)(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C(O)(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P(O)(O)C([O-])(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CC[NH+]1CCCCC1)P(=O)(O)O	O=P([O-])(O)C([O-])(CCN1CCCCC1)P(=O)(O)O,O=P([O-])([O-])C([O-])(CC[NH+]1CCCCC1)P(=O)(O)O,O=P([O-])([O-])C(O)(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCN1CCCCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CC[NH+]1CCCCC1)P(=O)([O-])O,O=P([O-])(O)C(O)(CCN1CCCCC1)P(=O)([O-])O	mol36752	O=P(O)(O)C(O)(CCN1CCCCC1)P(=O)(O)O
11.5	QSARToolbox	-3	-4	O=P([O-])([O-])C(O)(CCN1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CC[NH+]1CCOCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH+]1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C([O-])(CCN1CCOCC1)P(=O)(O)O,O=P([O-])(O)C([O-])(CCN1CCOCC1)P(=O)([O-])O	O=P([O-])([O-])C([O-])(CCN1CCOCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCN1CCOCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH+]1CCOCC1)P(=O)([O-])[O-]	mol36753	O=P(O)(O)C(O)(CCN1CCOCC1)P(=O)(O)O
11.8000001907349	QSARToolbox	-3	-4	O=P([O-])([O-])C([O-])(CC[NH2+]C1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CC[NH2+]C1CCCCC1)P(=O)([O-])[O-],O=P([O-])(O)C([O-])(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C([O-])(CCNC1CCCCC1)P(=O)(O)O	O=P([O-])([O-])C([O-])(CCNC1CCCCC1)P(=O)([O-])O,O=P([O-])([O-])C(O)(CCNC1CCCCC1)P(=O)([O-])[O-],O=P([O-])([O-])C([O-])(CC[NH2+]C1CCCCC1)P(=O)([O-])[O-]	mol36754	O=P(O)(O)C(O)(CCNC1CCCCC1)P(=O)(O)O
10.6499996185303	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
10.5699996948242	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
9.05000019073486	QSARToolbox	-5	-6	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
7.1399998664856	QSARToolbox	-4	-5	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
6.05000019073486	QSARToolbox	-2	-3	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
4.84000015258789	QSARToolbox	-3	-4	""	""	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
3.48000001907349	QSARToolbox	0	-1	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	[O-]C(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
1.49000000953674	QSARToolbox	1	0	OP(O)OCN(COP(O)O)CC([OH2+])CN(COP(O)O)COP(O)O,OC(CN(COP(O)O)COP(O)O)C[NH+](COP(O)O)COP(O)O	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O	mol36755	OC(CN(COP(O)O)COP(O)O)CN(COP(O)O)COP(O)O
5.44999980926514	QSARToolbox	1	0	[OH2+]C(C[S-])(CS)c1[nH]cc[nH+]1,[OH2+]C(CS)(CS)c1ncc[nH]1,OC(CS)(CS)c1[nH]cc[nH+]1	[OH2+]C(C[S-])(CS)c1ncc[nH]1,OC(CS)(CS)c1ncc[nH]1,OC(C[S-])(CS)c1[nH]cc[nH+]1,[OH2+]C(C[S-])(C[S-])c1[nH]cc[nH+]1	mol36756	OC(CS)(CS)c1ncc[nH]1
7.55999994277954	QSARToolbox	0	-1	O=C(N[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	O=C([N-][C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	mol36757	O=C(NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
9.26000022888184	QSARToolbox	-1	-2	O=C([N-][C@H](O)C(Cl)(Cl)Cl)C(Cl)Cl,O=C(N[C@H](O)C(Cl)(Cl)Cl)[C-](Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)C(Cl)Cl	O=C([N-][C@H]([O-])C(Cl)(Cl)Cl)C(Cl)Cl,O=C([N-][C@H](O)C(Cl)(Cl)Cl)[C-](Cl)Cl,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)[C-](Cl)Cl	mol36758	O=C(NC(O)C(Cl)(Cl)Cl)C(Cl)Cl
12.9499998092651	QSARToolbox	-1	-2	C=CC(=O)[N-][C@@H](O)C(Cl)(Cl)Cl,C=CC(=O)N[C@@H]([O-])C(Cl)(Cl)Cl	C=CC(=O)[N-][C@@H]([O-])C(Cl)(Cl)Cl	mol36759	C=CC(=O)NC(O)C(Cl)(Cl)Cl
11.3999996185303	QSARToolbox	-1	-2	O=C(CCl)[N-][C@@H](O)C(Cl)(Cl)Cl,O=C([CH-]Cl)N[C@@H](O)C(Cl)(Cl)Cl,O=C(CCl)N[C@@H]([O-])C(Cl)(Cl)Cl	O=C([CH-]Cl)[N-][C@@H](O)C(Cl)(Cl)Cl,O=C(CCl)[N-][C@@H]([O-])C(Cl)(Cl)Cl,O=C([CH-]Cl)N[C@@H]([O-])C(Cl)(Cl)Cl	mol36760	O=C(CCl)NC(O)C(Cl)(Cl)Cl
11.7399997711182	QSARToolbox	-1	-2	O=C([N-][C@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1,O=C(N[C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1	O=C([N-][C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1	mol36761	O=C(NC(O)C(Cl)(Cl)Cl)c1ccc(Br)cc1
0.550000011920929	QSARToolbox	0	-1	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(Oc1ccccc1)C1=CC(=C([O-])O)c2ccccc21	mol31291	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21
0.55	AttenGpKa training set	0	-1	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(Oc1ccccc1)C1=CC(=C([O-])O)c2ccccc21	mol31291	O=S(=O)(Oc1ccccc1)C1=CC(=C(O)O)c2ccccc21
0.439999997615814	QSARToolbox	0	-1	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(O)C1=CC(=C([O-])O)c2ccccc21,O=S(=O)([O-])C1=CC(=C(O)O)c2ccccc21	mol31248	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21
0.55	AttenGpKa training set	0	-1	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21	O=S(=O)(O)C1=CC(=C([O-])O)c2ccccc21,O=S(=O)([O-])C1=CC(=C(O)O)c2ccccc21	mol31248	O=S(=O)(O)C1=CC(=C(O)O)c2ccccc21
1.04999995231628	QSARToolbox	0	-1	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C([O-])O	mol31292	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O
1.05	AttenGpKa training set	0	-1	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C([O-])O	mol31292	O=S(=O)(Oc1ccccc1)c1cccc2c1C=CC2=C(O)O
1.33000004291534	QSARToolbox	0	-1	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O	O=S(=O)(O)c1cccc2c1C=CC2=C([O-])O,O=S(=O)([O-])c1cccc2c1C=CC2=C(O)O	mol31247	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O
1.33	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O	O=S(=O)(O)c1cccc2c1C=CC2=C([O-])O,O=S(=O)([O-])c1cccc2c1C=CC2=C(O)O	mol31247	O=S(=O)(O)c1cccc2c1C=CC2=C(O)O
1.89999997615814	QSARToolbox	0	-1	OC(O)=C1C=Cc2ccccc21	[O-]C(O)=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
1.9	AttenGpKa training set	0	-1	OC(O)=C1C=Cc2ccccc21	[O-]C(O)=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
8.3	AttenGpKa training set	-1	-2	[O-]C(O)=C1C=Cc2ccccc21	[O-]C([O-])=C1C=Cc2ccccc21	mol31171	OC(O)=C1C=Cc2ccccc21
5.19999980926514	QSARToolbox	-1	-2	O=C([O-])[CH][C@@H](O)C(=O)O,O=C(O)[CH][C@@H]([O-])C(=O)O,O=C(O)[CH][C@@H](O)C(=O)[O-],O=C(O)[CH][C-](O)C(=O)O	O=C([O-])[CH][C@@H](O)C(=O)[O-],O=C([O-])[CH][C-](O)C(=O)O,O=C(O)[CH][C-]([O-])C(=O)O,O=C([O-])[CH][C@@H]([O-])C(=O)O,O=C(O)[CH][C@@H]([O-])C(=O)[O-],O=C(O)[CH][C-](O)C(=O)[O-]	mol36764	O=C(O)[CH]C(O)C(=O)O
11.6000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([C@@H](O)C(Cl)(Cl)Cl)cc1	O=[N+]([O-])c1ccc([C@@H]([O-])C(Cl)(Cl)Cl)cc1	mol36766	O=[N+]([O-])c1ccc(C(O)C(Cl)(Cl)Cl)cc1
6.98000001907349	QSARToolbox	-2	-3	O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1	O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)([O-])O)c1	mol36767	O=P(O)(O)Cc1cccc(C(O)P(=O)(O)O)c1
7.28999996185303	QSARToolbox	-2	-3	O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1	O=P(O)(O)Cc1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc([C@@H](O)P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)[CH-]c1cccc([C@@H]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)Cc1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C@@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)Cc1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc([C@@H](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C-](O)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc([C@@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc([C-](O)P(=O)([O-])O)c1	mol36767	O=P(O)(O)Cc1cccc(C(O)P(=O)(O)O)c1
6.78000020980835	QSARToolbox	-2	-3	O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1	O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1	mol36768	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)c1
7.23000001907349	QSARToolbox	-2	-3	O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1	O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)c1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)c1	mol36768	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)c1
6.55000019073486	QSARToolbox	-2	-3	O=P(O)(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](O)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])O)c1	O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])O)c1	mol36769	O=P(O)(O)c1cccc(C(O)P(=O)(O)O)c1
7.46000003814697	QSARToolbox	-3	-4	O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc([C-]([O-])P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-]([O-])P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H](O)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@H]([O-])P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](O)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-]([O-])P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C-](O)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@H]([O-])P(=O)([O-])[O-])c1	mol36769	O=P(O)(O)c1cccc(C(O)P(=O)(O)O)c1
6.57000017166138	QSARToolbox	-2	-3	O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)[nH+]1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])[O-])[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	mol36770	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1
7.57999992370606	QSARToolbox	-2	-3	O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)[nH+]1,O=P([O-])(O)[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	O=P([O-])(O)[C-]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)[nH+]1,O=P(O)(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])[O-])n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)[nH+]1,O=P(O)(O)[C-]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-](O)c1cccc([C@H]([O-])P(=O)([O-])O)n1,O=P([O-])([O-])[C@@H]([O-])c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C-](O)P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])([O-])[C-](O)c1cccc([C@H](O)P(=O)(O)O)n1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P(O)(O)[C-]([O-])c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)(O)O)n1,O=P([O-])(O)[C-](O)c1cccc([C@H](O)P(=O)([O-])O)n1,O=P([O-])(O)[C@@H]([O-])c1cccc([C@H]([O-])P(=O)([O-])O)[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])[O-])[nH+]1,O=P([O-])([O-])[C@@H](O)c1cccc([C@H](O)P(=O)([O-])O)n1	mol36770	O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1
11.960000038147	QSARToolbox	0	-1	O[C@H](c1ccccc1)C(Br)(Br)Br	[O-][C@H](c1ccccc1)C(Br)(Br)Br	mol36771	OC(c1ccccc1)C(Br)(Br)Br
4.71999979019165	QSARToolbox	0	-1	[O-][N+](O)=C(c1ccc(Br)cc1)[C@@H](O)c1ccccc1,[O-][C@H](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1,O[C-](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1	[O-][C-](C(c1ccc(Br)cc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccc(Br)cc1)[C-](O)c1ccccc1,[O-][C@H](C(c1ccc(Br)cc1)=[N+]([O-])O)c1ccccc1,[O-][N+]([O-])=C(c1ccc(Br)cc1)[C@@H](O)c1ccccc1	mol36772	[O-][N+](O)=C(c1ccc(Br)cc1)C(O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C([C-](O)c2ccccc2)=[N+](O)O)cc1,O=[N+]([O-])c1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)cc1,O=[N+]([O-])c1ccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)cc1	O=[N+]([O-])c1ccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])cc1,O=[N+]([O-])c1ccc(C([C-]([O-])c2ccccc2)=[N+](O)O)cc1,O=[N+]([O-])c1ccc(C([C-](O)c2ccccc2)=[N+]([O-])O)cc1,O=[N+]([O-])c1ccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)cc1	mol36773	O=[N+]([O-])c1ccc(C(C(O)c2ccccc2)=[N+]([O-])O)cc1
4.40999984741211	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(C([C@H]([O-])c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C-](O)c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C@H](O)c2ccccc2)=[N+]([O-])O)c1	O=[N+]([O-])c1cccc(C([C@H]([O-])c2ccccc2)=[N+]([O-])O)c1,O=[N+]([O-])c1cccc(C([C@H](O)c2ccccc2)=[N+]([O-])[O-])c1,O=[N+]([O-])c1cccc(C([C-]([O-])c2ccccc2)=[N+](O)O)c1,O=[N+]([O-])c1cccc(C([C-](O)c2ccccc2)=[N+]([O-])O)c1	mol36774	O=[N+]([O-])c1cccc(C(C(O)c2ccccc2)=[N+]([O-])O)c1
4.84999990463257	QSARToolbox	0	-1	O[C-](C(c1ccccc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccccc1)[C@H](O)c1ccccc1,[O-][C@@H](C(c1ccccc1)=[N+](O)O)c1ccccc1	[O-][C-](C(c1ccccc1)=[N+](O)O)c1ccccc1,[O-][N+](O)=C(c1ccccc1)[C-](O)c1ccccc1,[O-][C@@H](C(c1ccccc1)=[N+]([O-])O)c1ccccc1,[O-][N+]([O-])=C(c1ccccc1)[C@H](O)c1ccccc1	mol36775	[O-][N+](O)=C(c1ccccc1)C(O)c1ccccc1
1.75	QSARToolbox	0	-1	O=[P@H](O)[C@@H](O)c1ccccc1	O=[P@H](O)[C-](O)c1ccccc1,O=[P@H]([O-])[C@@H](O)c1ccccc1,O=[P@H](O)[C@@H]([O-])c1ccccc1	mol28913	O=[PH](O)C(O)c1ccccc1
8.30000019073486	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccc(F)cc2)CC1)c1ccc(F)cc1,OC1(c2ccc(F)cc2)CCN(CCCC(=[OH+])c2ccc(F)cc2)CC1,O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1	mol36779	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1
8.5	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccccc2)CC1)c1ccc(F)cc1,OC1(c2ccccc2)CCN(CCCC(=[OH+])c2ccc(F)cc2)CC1,O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1	mol36780	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
8.19999980926514	QSARToolbox	1	0	O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1,OC1(c2ccc(Cl)cc2)CCN(CCCC(=[OH+])c2ccccc2)CC1,O=C(CCCN1CCC([OH2+])(c2ccc(Cl)cc2)CC1)c1ccccc1	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	mol36781	O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
8.5	QSARToolbox	1	0	O=C(CCCN1CCC([OH2+])(c2ccc(F)cc2)CC1)c1ccccc1,O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1,OC1(c2ccc(F)cc2)CCN(CCCC(=[OH+])c2ccccc2)CC1	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1	mol36782	O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1
7.51000022888184	QSARToolbox	-2	-3	O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1O,O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)O)C=C1[O-]	O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1O,O=C1C=C/C(=C(\c2ccc(O)c([O-])c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c([O-])c2)c2ccccc2S(=O)(=O)O)C=C1[O-],O=C1C=C/C(=C(\c2ccc([O-])c(O)c2)c2ccccc2S(=O)(=O)[O-])C=C1[O-]	mol36783	O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O
8.89999961853027	QSARToolbox	-2	-3	O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-]	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C@@H]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1[O-],O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1[O-],O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1[O-],O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc([O-])c(O)c2)[C@@H]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2c([O-])cc(O)cc2O[C@@H](c2ccc([O-])c([O-])c2)[C@@H]1O,O=C1c2c([O-])cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1[O-]	mol36790	O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
3.1800000667572	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
3.0	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	mol36791	O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
5.40000009536743	QSARToolbox	-1	-2	O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-]	O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)C(F)(F)C[C@H]1O[C@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)C(F)(F)C[C@H]1O[C@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O	mol36792	O=P(O)(O)C(F)(F)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
7.59999990463257	QSARToolbox	-1	-2	O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	O=P([O-])([O-])CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P(O)(O)CC[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[CH-]C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)CC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[CH-]C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O	mol36793	O=P(O)(O)CC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
6.19999980926514	QSARToolbox	-1	-2	O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O	O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])([O-])[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H]1O,O=P([O-])(O)[C@H](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H]([O-])[C@@H](O)[C@@H]1O,O=P(O)(O)[C@H](F)C[C@H]1O[C@@H]([O-])[C@H](O)[C@@H]([O-])[C@@H]1O,O=P(O)(O)[C-](F)C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1[O-]	mol36794	O=P(O)(O)[C@H](F)C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
10.2200002670288	QSARToolbox	-1	-2	O=C1[C-](O)Oc2cc(Cl)ccc2N1O,O=C1[C@@H](O)Oc2cc(Cl)ccc2N1[O-],O=C1[C@@H]([O-])Oc2cc(Cl)ccc2N1O	O=C1[C-](O)Oc2cc(Cl)ccc2N1[O-],O=C1[C@@H]([O-])Oc2cc(Cl)ccc2N1[O-],O=C1[C-]([O-])Oc2cc(Cl)ccc2N1O	mol36795	O=C1C(O)Oc2cc(Cl)ccc2N1O
10.1000003814697	QSARToolbox	-1	-2	O=C1[C@H]([O-])Oc2cc(F)ccc2N1O,O=C1[C-](O)Oc2cc(F)ccc2N1O,O=C1[C@H](O)Oc2cc(F)ccc2N1[O-]	O=C1[C-]([O-])Oc2cc(F)ccc2N1O,O=C1[C-](O)Oc2cc(F)ccc2N1[O-],O=C1[C@H]([O-])Oc2cc(F)ccc2N1[O-]	mol36796	O=C1C(O)Oc2cc(F)ccc2N1O
9.39999961853027	QSARToolbox	-1	-2	O=C1[C@H]([O-])Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C-](O)Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C@H](O)Oc2cc([N+](=O)[O-])ccc2N1[O-]	O=C1[C-](O)Oc2cc([N+](=O)[O-])ccc2N1[O-],O=C1[C-]([O-])Oc2cc([N+](=O)[O-])ccc2N1O,O=C1[C@H]([O-])Oc2cc([N+](=O)[O-])ccc2N1[O-]	mol36797	O=C1C(O)Oc2cc([N+](=O)[O-])ccc2N1O
10.5500001907349	QSARToolbox	-1	-2	O=C1[C@@H]([O-])Oc2ccccc2N1O,O=C1[C-](O)Oc2ccccc2N1O,O=C1[C@@H](O)Oc2ccccc2N1[O-]	O=C1[C-]([O-])Oc2ccccc2N1O,O=C1[C-](O)Oc2ccccc2N1[O-],O=C1[C@@H]([O-])Oc2ccccc2N1[O-]	mol36798	O=C1C(O)Oc2ccccc2N1O
1.17999994754791	QSARToolbox	0	-1	O=[N+]([O-])C(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])C(CC(C[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],O=[N+]([O-])[C-](CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol36799	O=[N+]([O-])C(CC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3.26999998092651	QSARToolbox	0	-1	O[CH-]C(CO)=[N+](O)O,[O-][N+](O)=C(CO)CO,[O-]CC(CO)=[N+](O)O	[O-][CH-]C(CO)=[N+](O)O,[O-][N+](O)=C([CH-]O)CO,[O-]CC(CO)=[N+]([O-])O,[O-][N+]([O-])=C(CO)CO,O[CH-]C([CH-]O)=[N+](O)O,[O-]CC([CH-]O)=[N+](O)O,[O-]CC(C[O-])=[N+](O)O	mol27844	[O-][N+](O)=C(CO)CO
3.6	AttenGpKa training set	0	-1	O[CH-]C(CO)=[N+](O)O,[O-][N+](O)=C(CO)CO,[O-]CC(CO)=[N+](O)O	[O-][CH-]C(CO)=[N+](O)O,[O-][N+](O)=C([CH-]O)CO,[O-]CC(CO)=[N+]([O-])O,[O-][N+]([O-])=C(CO)CO,O[CH-]C([CH-]O)=[N+](O)O,[O-]CC([CH-]O)=[N+](O)O,[O-]CC(C[O-])=[N+](O)O	mol27844	[O-][N+](O)=C(CO)CO
5.84999990463257	QSARToolbox	0	-1	O=C(O)CCOCC(CO)(COCCC(=O)O)COCCC(=O)O	O=C(O)CCOCC(C[O-])(COCCC(=O)O)COCCC(=O)O,O=C([O-])CCOCC(CO)(COCCC(=O)O)COCCC(=O)O	mol36800	O=C(O)CCOCC(CO)(COCCC(=O)O)COCCC(=O)O
11.3400001525879	QSARToolbox	0	-1	OC[C@@H](F)C(F)(F)C(F)(F)C(F)(F)F	[O-]C[C@@H](F)C(F)(F)C(F)(F)C(F)(F)F	mol36801	OCC(F)C(F)(F)C(F)(F)C(F)(F)F
4.3899998664856	QSARToolbox	0	-1	""	[O-][S+]([O-])O[C@H](O)[C@@H](O)CO	mol36802	[O-][S+]([O-])OC(O)C(O)CO
3.11999988555908	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)C[C@H](O)CO,O=C([O-])C[NH+](CC(=O)O)C[C@H](O)CO	O=C(O)CN(CC(=O)O)C[C@H]([O-])CO,O=C([O-])CN(CC(=O)O)C[C@H](O)CO,O=C(O)CN(CC(=O)O)C[C@H](O)C[O-],O=C([O-])C[NH+](CC(=O)[O-])C[C@H](O)CO	mol36803	O=C(O)CN(CC(=O)O)CC(O)CO
4.40000009536743	QSARToolbox	1	0	O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)C[OH2+])CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H]([OH2+])CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(O)=[OH+])CC1,O=C(O)CN1CCN(CC(O)=[OH+])CCN(CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1	O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C(O)CN1CCN(CC(=O)O)CCN(C[C@H](O)CO)CCN(CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)O)CCN(CC(=O)[O-])CC[NH+](C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CCN(CC(=O)O)CC[NH+](CC(=O)O)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(C[C@H](O)CO)CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1,O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC1,O=C([O-])C[NH+]1CCN(C[C@H](O)CO)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CCN(C[C@H](O)CO)CC1,O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)O)CC[NH+](C[C@H](O)CO)CC1	mol36804	O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CO)CCN(CC(=O)O)CC1
6.80999994277954	QSARToolbox	1	0	O=[N+]([O-])c1cccc2[nH+]ccc(NC[C@H](O)CO)c12,O=[N+]([O-])c1cccc2nccc([NH2+]C[C@H](O)CO)c12	O=[N+]([O-])c1cccc2nccc(NC[C@H](O)CO)c12	mol36805	O=[N+]([O-])c1cccc2nccc(NCC(O)CO)c12
4.94000005722046	QSARToolbox	0	-1	""	[O-][S+]([O-])O[C@H](O)CO	mol36806	[O-][S+]([O-])OC(O)CO
8.22999954223633	QSARToolbox	0	-1	[O-]c1nc(S)[nH+]c2ccccc12,Oc1nc(S)nc2ccccc12,[OH2+]c1nc([S-])nc2ccccc12	[O-]c1nc(S)nc2ccccc12,Oc1nc([S-])nc2ccccc12	mol36807	Oc1nc(S)nc2ccccc12
10.0	QSARToolbox	0	-1	O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C(NCC[NH+](CCNC(=O)c1cccnc1[O-])CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O,O=C(NCC[NH+](CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]	O=C(NCCN(CCNC(=O)c1cccnc1[O-])CCNC(=O)c1ccc[nH+]c1O)c1cccnc1[O-],O=C([N-]CCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O,O=C(NCC[NH+](CCNC(=O)c1cccnc1[O-])CCNC(=O)c1cccnc1O)c1cccnc1[O-],O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1[O-]	mol36808	O=C(NCCN(CCNC(=O)c1cccnc1O)CCNC(=O)c1cccnc1O)c1cccnc1O
7.15000009536743	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2O)cc1,O=S(=O)([O-])c1ccc(N=[NH+]c2c(-c3ccc(Br)cc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)[nH+]oc2[O-])cc1	O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2[O-])cc1	mol36809	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccc(Br)cc3)noc2O)cc1
7.05999994277954	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(N=[NH+]c2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)(O)c1ccc(N=Nc2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)[nH+]oc2[O-])cc1,O=S(=O)([O-])c1ccc([NH+]=Nc2c(-c3ccccc3)noc2[O-])cc1,O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1	O=S(=O)([O-])c1ccc(N=Nc2c(-c3ccccc3)noc2[O-])cc1	mol36810	O=S(=O)(O)c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1
7.01999998092651	QSARToolbox	1	0	[SH+]=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,S=C(NC1CCCCC1)N1CCC(c2c[nH]c[nH+]2)CC1	S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,[SH+]=C(NC1CCCCC1)N1CCC(c2c[n-]cn2)CC1	mol36811	S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1
5.25	QSARToolbox	0	-1	S=C(Nc1ccccc1)Sc1ccccc1	S=C([N-]c1ccccc1)Sc1ccccc1	mol36812	S=C(Nc1ccccc1)Sc1ccccc1
2.84999990463257	QSARToolbox	0	-1	S=C([S-])NCCNC(S)=[SH+],S=C(S)[N-]CCNC(S)=[SH+],S=C(S)NCCNC(=S)S	S=C([S-])NCCNC(=S)S,S=C(S)[N-]CCNC(=S)S,S=C([S-])[N-]CCNC(S)=[SH+]	mol36813	S=C(S)NCCNC(=S)S
2.40000009536743	QSARToolbox	0	-1	S=C(S)Nc1ccc(Cl)cc1	S=C(S)[N-]c1ccc(Cl)cc1,S=C([S-])Nc1ccc(Cl)cc1	mol36814	S=C(S)Nc1ccc(Cl)cc1
4.90000009536743	QSARToolbox	0	-1	O[n+]1c[nH]c2ncnc([S-])c21,[O-][n+]1c[nH]c2[nH+]cnc([S-])c21,O[n+]1c[n-]c2ncnc(S)c21,[O-][n+]1c[nH]c2ncnc(S)c21	[O-][n+]1c[nH]c2ncnc([S-])c21,O[n+]1c[n-]c2ncnc([S-])c21,[O-][n+]1c[n-]c2ncnc(S)c21	mol36815	[O-][n+]1c[nH]c2ncnc(S)c21
3.15000009536743	QSARToolbox	1	0	Cn1nnc(-c2ccccc2)[nH+]1,Cn1nc(-c2ccccc2)n[nH+]1,Cn1n[nH+]c(-c2ccccc2)n1	Cn1nnc(-c2ccccc2)n1	mol25891	Cn1nnc(-c2ccccc2)n1
-3.27	AttenGpKa training set	1	0	Cn1nnc(-c2ccccc2)[nH+]1,Cn1nc(-c2ccccc2)n[nH+]1,Cn1n[nH+]c(-c2ccccc2)n1	Cn1nnc(-c2ccccc2)n1	mol25891	Cn1nnc(-c2ccccc2)n1
2.5	QSARToolbox	1	0	Cn1[nH+]nnc1-c1ccccc1,Cn1nn[nH+]c1-c1ccccc1,Cn1n[nH+]nc1-c1ccccc1	Cn1nnnc1-c1ccccc1	mol25398	Cn1nnnc1-c1ccccc1
-2.41	AttenGpKa training set	1	0	Cn1[nH+]nnc1-c1ccccc1,Cn1nn[nH+]c1-c1ccccc1,Cn1n[nH+]nc1-c1ccccc1	Cn1nnnc1-c1ccccc1	mol25398	Cn1nnnc1-c1ccccc1
1.70000004768372	QSARToolbox	0	-1	CC1(C)C=C[P@@](=O)(O)O1	CC1(C)C=C[P@@](=O)([O-])O1	mol36816	CC1(C)C=CP(=O)(O)O1
4.69999980926514	QSARToolbox	5	4	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1[nH+]c(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1	mol36820	C1=Cc2nc1c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCCC[n+]3ccccc3)cc2)C=C1
4.80000019073486	QSARToolbox	5	4	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1[nH+]c(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1	mol36821	C1=Cc2nc1c(-c1ccc(OCC[n+]3ccccc3)cc1)c1ccc([nH]1)c(-c1ccc(OCC[n+]3ccccc3)cc1)c1nc(c(-c3ccc(OCC[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(OCC[n+]3ccccc3)cc2)C=C1
9.25	QSARToolbox	1	0	CC(=O)Nc1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2	CC(=O)[N-]c1ccc2c(c1)[C@@H]([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2,CC(=O)Nc1ccc2c3ccccc3[c-]([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2c1	mol36822	CC(=O)Nc1ccc2c(c1)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-2
10.8000001907349	QSARToolbox	1	0	CC(CC[N+](C)(C)C(C)C)=NO	CC(CC[N+](C)(C)C(C)C)=N[O-]	mol36823	CC(CC[N+](C)(C)C(C)C)=NO
10.75	QSARToolbox	1	0	CC(CC[N+](C)(C)C)=NO	CC(CC[N+](C)(C)C)=N[O-]	mol36824	CC(CC[N+](C)(C)C)=NO
10.7399997711182	QSARToolbox	1	0	CC(CC[N+](C)(C)C)=NO	CC(CC[N+](C)(C)C)=N[O-]	mol36824	CC(CC[N+](C)(C)C)=NO
10.7299995422363	QSARToolbox	1	0	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=NO)=N[O-]	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=N[O-])=N[O-]	mol36825	CC(CC[N+](C)(C)CCCC[N+](C)(C)CCC(C)=NO)=NO
10.5500001907349	QSARToolbox	1	0	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=NO)=N[O-]	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=N[O-])=N[O-]	mol36826	CC(CC[N+](C)(C)CCC[N+](C)(C)CCC(C)=NO)=NO
10.6599998474121	QSARToolbox	1	0	CC(CC[N+](C)(C)Cc1ccccc1)=NO	CC(CC[N+](C)(C)Cc1ccccc1)=N[O-]	mol36827	CC(CC[N+](C)(C)Cc1ccccc1)=NO
10.7299995422363	QSARToolbox	1	0	CC(CC[N+](C)(C)Cc1ccccc1)=NO	CC(CC[N+](C)(C)Cc1ccccc1)=N[O-]	mol36827	CC(CC[N+](C)(C)Cc1ccccc1)=NO
10.9700002670288	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.47999954223633	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.57999992370606	QSARToolbox	1	0	CC(C[N+](C)(C)C)=NO	CC(C[N+](C)(C)C)=N[O-]	mol36828	CC(C[N+](C)(C)C)=NO
9.52000045776367	QSARToolbox	1	0	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=NO)=N[O-]	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=N[O-])=N[O-]	mol36829	CC(C[N+](C)(C)CCC[N+](C)(C)CC(C)=NO)=NO
9.69999980926514	QSARToolbox	1	0	CC(C[N+](C)(C)Cc1ccccc1)=NO	CC(C[N+](C)(C)Cc1ccccc1)=N[O-]	mol36830	CC(C[N+](C)(C)Cc1ccccc1)=NO
9.60000038146973	QSARToolbox	1	0	CC(C[N+](C)(C)Cc1ccccc1)=NO	CC(C[N+](C)(C)Cc1ccccc1)=N[O-]	mol36830	CC(C[N+](C)(C)Cc1ccccc1)=NO
2.70000004768372	QSARToolbox	1	0	C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O,C[C@H](Sc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1)C(=O)[O-],C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1)C(=O)[O-]	C[C@H](Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)[O-]	mol36831	CC(Sc1nn(-c2ccccc2)[n+](-c2ccccc2)n1)C(=O)O
7.75	QSARToolbox	1	0	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)OO	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)O[O-],CCCCCCCCCCCCCCCCCC[N+](C)(C)CC[N-]C(=O)c1ccccc1C(=O)OO	mol36832	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)c1ccccc1C(=O)OO
9.30000019073486	QSARToolbox	2	1	""	""	mol36833	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(CCCCN)NC(=O)CCCCC[N+](C)(C)C
9.10000038146973	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NO	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)N[O-],CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[N-]O	mol36834	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)NO
4.30000019073486	QSARToolbox	1	0	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]	mol36835	CCCCCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
9.85000038146973	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=NO)c1ccccc1	CCCCCCCCCCCC[N+](C)(C)CC(=N[O-])c1ccccc1	mol36836	CCCCCCCCCCCC[N+](C)(C)CC(=NO)c1ccccc1
10.4200000762939	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCC[N+](C)(C)CC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol36837	CCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1
12.8199996948242	QSARToolbox	1	0	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol36838	CCCCCCCCCCCC[N+](C)(C)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1
1.52999997138977	QSARToolbox	1	0	CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1	CCCCCCCCCCCc1cc[n+]([CH-]C(=O)O)cc1,CCCCCCCCCCCc1cc[n+](CC(=O)[O-])cc1	mol36839	CCCCCCCCCCCc1cc[n+](CC(=O)O)cc1
1.75	QSARToolbox	1	0	CCCCCCc1cc[n+](CC(=O)O)cc1	CCCCCCc1cc[n+](CC(=O)[O-])cc1,CCCCCCc1cc[n+]([CH-]C(=O)O)cc1	mol36840	CCCCCCc1cc[n+](CC(=O)O)cc1
1.75999999046326	QSARToolbox	1	0	CCCc1cc[n+](CC(=O)O)cc1	CCCc1cc[n+]([CH-]C(=O)O)cc1,CCCc1cc[n+](CC(=O)[O-])cc1	mol36841	CCCc1cc[n+](CC(=O)O)cc1
2.30999994277954	QSARToolbox	2	1	CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/[NH2+]c2ccccn2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2cccc[nH+]2)c([O-])c1C,CCOC(=[OH+])C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(C[OH2+])c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2cccc[nH+]2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2cccc[nH+]2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2ccccn2)c(O)c1C	CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2cccc[nH+]2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=[NH+]/Nc2ccccn2)c([O-])c1C,CCOC(=O)C[n+]1cc(CO)c(/C=N/[NH2+]c2ccccn2)c([O-])c1C	mol36842	CCOC(=O)C[n+]1cc(CO)c(/C=N/Nc2ccccn2)c(O)c1C
9.69999980926514	QSARToolbox	1	0	CC[N+](C)(C)CC(C)=NO	CC[N+](C)(C)CC(C)=N[O-]	mol36843	CC[N+](C)(C)CC(C)=NO
9.64999961853027	QSARToolbox	1	0	CC[N+](C)(C)CC(C)=NO	CC[N+](C)(C)CC(C)=N[O-]	mol36843	CC[N+](C)(C)CC(C)=NO
10.7200002670288	QSARToolbox	1	0	CC[N+](C)(C)CCC(C)=NO	CC[N+](C)(C)CCC(C)=N[O-]	mol36844	CC[N+](C)(C)CCC(C)=NO
10.75	QSARToolbox	1	0	CC[N+](C)(C)CCC(C)=NO	CC[N+](C)(C)CCC(C)=N[O-]	mol36844	CC[N+](C)(C)CCC(C)=NO
9.80000019073486	QSARToolbox	1	0	CC[N+](C)(CC)CC(C)=NO	CC[N+](C)(CC)CC(C)=N[O-]	mol36845	CC[N+](C)(CC)CC(C)=NO
6.59999990463257	QSARToolbox	1	0	CC[N+](CC)(CC)CC(=O)NO	CC[N+](CC)(CC)CC(=O)[N-]O,CC[N+](CC)(CC)CC(=O)N[O-]	mol36846	CC[N+](CC)(CC)CC(=O)NO
9.89999961853027	QSARToolbox	1	0	CC[N+](CC)(CC)CC(C)=NO	CC[N+](CC)(CC)CC(C)=N[O-]	mol36847	CC[N+](CC)(CC)CC(C)=NO
10.0	QSARToolbox	1	0	CC[N+](CC)(CC)CC(C)=NO	CC[N+](CC)(CC)CC(C)=N[O-]	mol36847	CC[N+](CC)(CC)CC(C)=NO
5.23999977111816	QSARToolbox	1	0	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)N(C)C)cc1,CN(C)C(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31230	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1
5.24	AttenGpKa training set	1	0	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)N(C)C)cc1,CN(C)C(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31230	CN(C)C(=O)/C=C(\O)c1cc[n+](C)cc1
5.90999984741211	QSARToolbox	2	1	CN(C)C(=O)CC(=[OH+])c1cc[n+](C)cc1,CN(C)C(=[OH+])CC(=O)c1cc[n+](C)cc1	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1	mol26929	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1
5.91	AttenGpKa training set	2	1	CN(C)C(=O)CC(=[OH+])c1cc[n+](C)cc1,CN(C)C(=[OH+])CC(=O)c1cc[n+](C)cc1	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1	mol26929	CN(C)C(=O)CC(=O)c1cc[n+](C)cc1
2.09999990463257	QSARToolbox	2	1	C[NH+](C)c1cc[n+](CC(=O)O)cc1,CN(C)c1cc[n+](CC(O)=[OH+])cc1	CN(C)c1cc[n+](CC(=O)O)cc1,C[NH+](C)c1cc[n+](CC(=O)[O-])cc1	mol36849	CN(C)c1cc[n+](CC(=O)O)cc1
7.65999984741211	QSARToolbox	1	0	CN(C)c1cc[n+](C=C(O)c2ccccc2)cc1,C[NH+](C)c1cc[n+](C=C([O-])c2ccccc2)cc1	CN(C)c1cc[n+](C=C([O-])c2ccccc2)cc1	mol36850	CN(C)c1cc[n+](C=C(O)c2ccccc2)cc1
8.77999973297119	QSARToolbox	2	1	CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CNC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,C[N-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36851	CNC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
5.42000007629395	QSARToolbox	1	0	COC(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)OC)cc1,COC(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31208	COC(=O)/C=C(\O)c1cc[n+](C)cc1
5.42	AttenGpKa training set	1	0	COC(=O)/C=C(\O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(/C(O)=C/C(=O)OC)cc1,COC(=O)/C=C(\[O-])c1cc[n+](C)cc1	mol31208	COC(=O)/C=C(\O)c1cc[n+](C)cc1
6.3600001335144	QSARToolbox	1	0	COC(=O)CC(=O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(C(=O)CC(=O)OC)cc1,COC(=O)[CH-]C(=O)c1cc[n+](C)cc1	mol26902	COC(=O)CC(=O)c1cc[n+](C)cc1
6.36	AttenGpKa training set	1	0	COC(=O)CC(=O)c1cc[n+](C)cc1	[CH2-][n+]1ccc(C(=O)CC(=O)OC)cc1,COC(=O)[CH-]C(=O)c1cc[n+](C)cc1	mol26902	COC(=O)CC(=O)c1cc[n+](C)cc1
6.78000020980835	QSARToolbox	1	0	COC(=O)CC(=O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(C(=O)CC(=O)OC)c1,COC(=O)[CH-]C(=O)c1ccc[n+](C)c1	mol26903	COC(=O)CC(=O)c1ccc[n+](C)c1
6.78	AttenGpKa training set	1	0	COC(=O)CC(=O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(C(=O)CC(=O)OC)c1,COC(=O)[CH-]C(=O)c1ccc[n+](C)c1	mol26903	COC(=O)CC(=O)c1ccc[n+](C)c1
9.14000034332275	QSARToolbox	2	1	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	COC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,COC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,COC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36852	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.84000015258789	QSARToolbox	2	1	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	COC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,COC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,COC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36852	COC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
3.76999998092651	QSARToolbox	1	0	C[N+](C)(C)Cc1cccc(C(=O)O)c1	C[N+](C)(C)Cc1cccc(C(=O)[O-])c1	mol22829	C[N+](C)(C)Cc1cccc(C(=O)O)c1
3.65	AttenGpKa training set	1	0	C[N+](C)(C)Cc1cccc(C(=O)O)c1	C[N+](C)(C)Cc1cccc(C(=O)[O-])c1	mol22829	C[N+](C)(C)Cc1cccc(C(=O)O)c1
6.69999980926514	QSARToolbox	1	0	C[N+](C)(CC(=O)NO)Cc1ccccc1	C[N+](C)(CC(=O)[N-]O)Cc1ccccc1,C[N+](C)(CC(=O)N[O-])Cc1ccccc1	mol36856	C[N+](C)(CC(=O)NO)Cc1ccccc1
6.19999980926514	QSARToolbox	2	1	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)NO	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)[N-]O,C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)N[O-]	mol36857	C[N+](C)(CCC[N+](C)(C)CC(=O)NO)CC(=O)NO
1.91999995708466	QSARToolbox	1	0	C[N+]1(CC(=O)O)CCCC1	C[N+]1(CC(=O)[O-])CCCC1	mol36858	C[N+]1(CC(=O)O)CCCC1
3.27999997138977	QSARToolbox	1	0	C[N+]1(CCC(=O)O)CCCC1	C[N+]1(CCC(=O)[O-])CCCC1	mol36859	C[N+]1(CCC(=O)O)CCCC1
3.96000003814697	QSARToolbox	1	0	C[N+]1(CCCC(=O)O)CCCC1	C[N+]1(CCCC(=O)[O-])CCCC1	mol36860	C[N+]1(CCCC(=O)O)CCCC1
4.21999979019165	QSARToolbox	1	0	C[N+]1(CCCCC(=O)O)CCCC1	C[N+]1(CCCCC(=O)[O-])CCCC1	mol36861	C[N+]1(CCCCC(=O)O)CCCC1
4.3600001335144	QSARToolbox	1	0	C[N+]1(CCCCCC(=O)O)CCCC1	C[N+]1(CCCCCC(=O)[O-])CCCC1	mol36862	C[N+]1(CCCCCC(=O)O)CCCC1
4.6399998664856	QSARToolbox	1	0	C[N+]1(CCCCCCCCCCC(=O)O)CCCC1	C[N+]1(CCCCCCCCCCC(=O)[O-])CCCC1	mol36863	C[N+]1(CCCCCCCCCCC(=O)O)CCCC1
5.98999977111816	QSARToolbox	2	1	C[n+]1ccc(C(=O)CC(N)=[OH+])cc1,C[n+]1ccc(C(=[OH+])CC(N)=O)cc1	C[n+]1ccc(C(=O)CC(N)=O)cc1	mol26879	C[n+]1ccc(C(=O)CC(N)=O)cc1
5.99	AttenGpKa training set	2	1	C[n+]1ccc(C(=O)CC(N)=[OH+])cc1,C[n+]1ccc(C(=[OH+])CC(N)=O)cc1	C[n+]1ccc(C(=O)CC(N)=O)cc1	mol26879	C[n+]1ccc(C(=O)CC(N)=O)cc1
5.23000001907349	QSARToolbox	1	0	C[n+]1ccc(/C(O)=C/C(N)=O)cc1	[CH2-][n+]1ccc(/C(O)=C/C(N)=O)cc1,C[n+]1ccc(/C(O)=C/C([NH-])=O)cc1,C[n+]1ccc(/C([O-])=C/C(N)=O)cc1	mol31196	C[n+]1ccc(/C(O)=C/C(N)=O)cc1
5.23	AttenGpKa training set	1	0	C[n+]1ccc(/C(O)=C/C(N)=O)cc1	[CH2-][n+]1ccc(/C(O)=C/C(N)=O)cc1,C[n+]1ccc(/C(O)=C/C([NH-])=O)cc1,C[n+]1ccc(/C([O-])=C/C(N)=O)cc1	mol31196	C[n+]1ccc(/C(O)=C/C(N)=O)cc1
6.51000022888184	QSARToolbox	1	0	C[n+]1cccc(C(=O)CC(N)=O)c1	[CH2-][n+]1cccc(C(=O)CC(N)=O)c1,C[n+]1cccc(C(=O)CC([NH-])=O)c1,C[n+]1cccc(C(=O)[CH-]C(N)=O)c1	mol26878	C[n+]1cccc(C(=O)CC(N)=O)c1
6.51	AttenGpKa training set	1	0	C[n+]1cccc(C(=O)CC(N)=O)c1	[CH2-][n+]1cccc(C(=O)CC(N)=O)c1,C[n+]1cccc(C(=O)CC([NH-])=O)c1,C[n+]1cccc(C(=O)[CH-]C(N)=O)c1	mol26878	C[n+]1cccc(C(=O)CC(N)=O)c1
5.59999990463257	QSARToolbox	1	0	C[n+]1cccc(/C(O)=C/C(N)=O)c1	C[n+]1cccc(/C([O-])=C/C(N)=O)c1,[CH2-][n+]1cccc(/C(O)=C/C(N)=O)c1,C[n+]1cccc(/C(O)=C/C([NH-])=O)c1	mol31197	C[n+]1cccc(/C(O)=C/C(N)=O)c1
5.6	AttenGpKa training set	1	0	C[n+]1cccc(/C(O)=C/C(N)=O)c1	C[n+]1cccc(/C([O-])=C/C(N)=O)c1,[CH2-][n+]1cccc(/C(O)=C/C(N)=O)c1,C[n+]1cccc(/C(O)=C/C([NH-])=O)c1	mol31197	C[n+]1cccc(/C(O)=C/C(N)=O)c1
9.14000034332275	QSARToolbox	2	1	NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1	NC(=O)c1cc[n+]([CH-]CC[n+]2cccc(C=NO)c2)cc1,NC(=O)c1cc[n+](CC[CH-][n+]2cccc(C=NO)c2)cc1,[NH-]C(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1,NC(=O)c1cc[n+](CCC[n+]2cccc(C=N[O-])c2)cc1	mol36884	NC(=O)c1cc[n+](CCC[n+]2cccc(C=NO)c2)cc1
8.64999961853027	QSARToolbox	2	1	NC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	[NH-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36885	NC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
4.59999990463257	QSARToolbox	1	0	O=C(O)CCCCCCCCCC[n+]1ccccc1	O=C([O-])CCCCCCCCCC[n+]1ccccc1,O=C(O)CCCCCCCCC[CH-][n+]1ccccc1	mol36895	O=C(O)CCCCCCCCCC[n+]1ccccc1
4.34999990463257	QSARToolbox	1	0	O=C(O)CCCCC[n+]1ccccc1	O=C(O)CCCC[CH-][n+]1ccccc1,O=C([O-])CCCCC[n+]1ccccc1	mol36896	O=C(O)CCCCC[n+]1ccccc1
4.19999980926514	QSARToolbox	1	0	O=C(O)CCCC[n+]1ccccc1	O=C([O-])CCCC[n+]1ccccc1	mol23358	O=C(O)CCCC[n+]1ccccc1
4.2	AttenGpKa training set	1	0	O=C(O)CCCC[n+]1ccccc1	O=C([O-])CCCC[n+]1ccccc1	mol23358	O=C(O)CCCC[n+]1ccccc1
3.94000005722046	QSARToolbox	1	0	O=C(O)CCC[n+]1ccccc1	O=C([O-])CCC[n+]1ccccc1	mol23307	O=C(O)CCC[n+]1ccccc1
3.94	AttenGpKa training set	1	0	O=C(O)CCC[n+]1ccccc1	O=C([O-])CCC[n+]1ccccc1	mol23307	O=C(O)CCC[n+]1ccccc1
3.79999995231628	QSARToolbox	1	0	O=C([O-])CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1,O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1,O=C([O-])CCSc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1	O=C([O-])CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	mol36897	O=C(O)CCSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
1.73000001907349	QSARToolbox	1	0	O=C(O)C[n+]1ccccc1	O=C([O-])C[n+]1ccccc1	mol23270	O=C(O)C[n+]1ccccc1
1.73	AttenGpKa training set	1	0	O=C(O)C[n+]1ccccc1	O=C([O-])C[n+]1ccccc1	mol23270	O=C(O)C[n+]1ccccc1
3.71000003814697	QSARToolbox	1	0	O=C(O)c1ccc(C[n+]2ccccc2)cc1	O=C([O-])c1ccc(C[n+]2ccccc2)cc1	mol22945	O=C(O)c1ccc(C[n+]2ccccc2)cc1
3.71	AttenGpKa training set	1	0	O=C(O)c1ccc(C[n+]2ccccc2)cc1	O=C([O-])c1ccc(C[n+]2ccccc2)cc1	mol22945	O=C(O)c1ccc(C[n+]2ccccc2)cc1
3.83999991416931	QSARToolbox	1	0	O=C(O)c1cccc(C[n+]2ccccc2)c1	O=C([O-])c1cccc(C[n+]2ccccc2)c1	mol22946	O=C(O)c1cccc(C[n+]2ccccc2)c1
3.84	AttenGpKa training set	1	0	O=C(O)c1cccc(C[n+]2ccccc2)c1	O=C([O-])c1cccc(C[n+]2ccccc2)c1	mol22946	O=C(O)c1cccc(C[n+]2ccccc2)c1
7.80000019073486	QSARToolbox	0	-1	[O-]CC[n+]1ccccc1/C=N/O,OC[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1CCO	[O-]C[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1[CH-]CO,[O-]CC[n+]1ccccc1/C=N/[O-]	mol31569	OCC[n+]1ccccc1/C=N/O
7.8	AttenGpKa training set	0	-1	[O-]CC[n+]1ccccc1/C=N/O,OC[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1CCO	[O-]C[CH-][n+]1ccccc1/C=N/O,[O-]/N=C/c1cccc[n+]1[CH-]CO,[O-]CC[n+]1ccccc1/C=N/[O-]	mol31569	OCC[n+]1ccccc1/C=N/O
8.73999977111816	QSARToolbox	1	0	[O-]N=Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,ON=Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	[O-]N=Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,[O-]N=Cc1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,ON=Cc1ccc[n+]([CH-]C[CH-][n+]2cccc(C=NO)c2)c1,[O-]N=Cc1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36898	ON=Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.71000003814697	QSARToolbox	2	1	O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C([N-]C1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol36899	O=C(NC1CCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.55000019073486	QSARToolbox	2	1	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C([N-]C1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(NC1CCCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol36900	O=C(NC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.42000007629395	QSARToolbox	2	1	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(Nc1ccccc1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C([N-]c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,O=C(Nc1ccccc1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36901	O=C(Nc1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.64999961853027	QSARToolbox	2	1	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(OC1CCCCC1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,O=C(OC1CCCCC1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1	mol36902	O=C(OC1CCCCC1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.0	QSARToolbox	1	0	C=CC[n+]1ccccc1/C=N/O	C=CC[n+]1ccccc1/C=N/[O-],C=C[CH-][n+]1ccccc1/C=N/O	mol31560	C=CC[n+]1ccccc1/C=N/O
6.13000011444092	QSARToolbox	2	1	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32	mol36903	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[N+](C)(C)[C@@H]4CC1)[C@H]32
2.59999990463257	QSARToolbox	2	1	CC[C@@]12CCC[N@@+]3(C)CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@@H]23	CC[C@@]12CCC[N@@+]3(C)CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@@H]23	mol36904	CC[C@@]12CCC[N+]3(C)CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@@H]23
13.8400001525879	QSARToolbox	0	-1	OCC=CCO	[O-]CC=CCO	mol36905	OCC=CCO
3.28999996185303	QSARToolbox	0	-1	O[CH-]C=[N+](O)O,[O-]/[N+](O)=C\CO,[O-]CC=[N+](O)O	[O-][N+]([O-])=CCO,[O-]C/C=[N+](\[O-])O,[O-][CH-]C=[N+](O)O,[O-]/[N+](O)=C\[CH-]O	mol27824	[O-]/[N+](O)=C\CO
3.44	AttenGpKa training set	0	-1	O[CH-]C=[N+](O)O,[O-]/[N+](O)=C\CO,[O-]CC=[N+](O)O	[O-][N+]([O-])=CCO,[O-]C/C=[N+](\[O-])O,[O-][CH-]C=[N+](O)O,[O-]/[N+](O)=C\[CH-]O	mol27824	[O-]/[N+](O)=C\CO
11.3299999237061	QSARToolbox	0	-1	OCC[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	[O-]CC[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol36906	OCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
2.05999994277954	QSARToolbox	1	0	O=C(O)CN(CCCO)CC(O)=[OH+],O=C(O)C[NH+](CCCO)CC(=O)O,O=C(O)CN(CCC[OH2+])CC(=O)O	O=C(O)CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
2.06	AttenGpKa training set	1	0	O=C(O)CN(CCCO)CC(O)=[OH+],O=C(O)C[NH+](CCCO)CC(=O)O,O=C(O)CN(CCC[OH2+])CC(=O)O	O=C(O)CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
9.24	AttenGpKa training set	-1	-2	O=C([O-])CN(CCCO)CC(=O)O,O=C([O-])C[NH+](CCCO)CC(=O)[O-],O=C(O)CN(CCC[O-])CC(=O)O	O=C([O-])CN(CCCO)CC(=O)[O-],O=C([O-])CN(CCC[O-])CC(=O)O	mol29404	O=C(O)CN(CCCO)CC(=O)O
5.6100001335144	QSARToolbox	-1	-2	O=P(O)(O)SCCC[O-]	""	mol36907	O=P(O)(O)SCCCO
3.46000003814697	QSARToolbox	1	0	N#CCC[NH+](CCO)CCC#N,N#CCCN(CCO)CCC#[NH+],N#CCCN(CC[OH2+])CCC#N	N#CCCN(CCO)CCC#N	mol36908	N#CCCN(CCO)CCC#N
1.39999997615814	QSARToolbox	3	2	O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CCN(CC[OH2+])CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)C[NH+](CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC[OH2+])CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CC[NH+](CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC[NH+](CC[OH2+])CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CCN(CCO)CC(O)=[OH+])CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[OH2+])CC(O)=[OH+],O=C(O)CN(CC[OH2+])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCN(CC[OH2+])CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[OH2+])CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CCN(CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCO)CCN(CCN(CC(O)=[OH+])CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(O)=[OH+],O=C(O)C[NH+](CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCN(CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC[OH2+])CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O	O=C(O)CN(CCN(CCO)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CC[NH+](CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](CC[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CCO)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(=O)O)CC(O)=[OH+],O=C(O)CN(CCO)CCN(CCN(CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CCN(CCO)CC(O)=[OH+])CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC[NH+](CCO)CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CCO)CC(O)=[OH+],O=C(O)CN(CCN(CCN(CCO)CC(O)=[OH+])CC(O)=[OH+])CC(=O)O,O=C(O)CN(CCO)CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(O)=[OH+],O=C(O)CN(CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C([O-])C[NH+](CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CCN(CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CC[OH2+])CC[NH+](CCN(CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCO)CC[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC(=O)O,O=C(O)CN(CC[NH+](CC[NH+](CCO)CC(=O)O)CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC[OH2+])CC(=O)O,O=C(O)CN(CCN(CCO)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC[OH2+])CC(O)=[OH+],O=C(O)CN(CCO)CC[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC(=O)O	mol36909	O=C(O)CN(CCO)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
3.47000002861023	QSARToolbox	-1	-2	O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)O)N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)O)[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O	O=C([O-])C[C@H](C(=O)O)N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CCO)[C@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@H](C(=O)[O-])N(CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CCO)CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[NH+](CCO)CC[NH+](CCO)[C@H](CC(=O)[O-])C(=O)[O-],O=C([O-])C[C@H](C(=O)O)N(CCO)CCN(CCO)[C@H](CC(=O)[O-])C(=O)O,O=C(O)C[C@H](C(=O)O)N(CC[O-])CCN(CC[O-])[C@H](CC(=O)O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])N(CC[O-])CCN(CCO)[C@H](CC(=O)O)C(=O)O	mol36910	O=C(O)CC(C(=O)O)N(CCO)CCN(CCO)C(CC(=O)O)C(=O)O
4.6399998664856	QSARToolbox	0	-1	O=C([O-])C[NH+](CCN(CCO)CCO)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCO)CC(=O)O,O=C([O-])C[NH+](CC[NH+](CCO)CCO)CC(=O)[O-],O=C(O)CN(CCN(CCO)CCO)CC(=O)O	O=C([O-])C[NH+](CCN(CCO)CCO)CC(=O)[O-],O=C(O)CN(CCN(CC[O-])CCO)CC(=O)O,O=C([O-])CN(CC[NH+](CCO)CCO)CC(=O)[O-],O=C([O-])CN(CCN(CCO)CCO)CC(=O)O	mol36911	O=C(O)CN(CCN(CCO)CCO)CC(=O)O
7.15999984741211	QSARToolbox	1	0	OCCN(CCO)Cc1cccc[nH+]1,OCC[NH+](CCO)Cc1ccccn1,OCCN(CC[OH2+])Cc1ccccn1	OCCN(CCO)Cc1ccccn1	mol36912	OCCN(CCO)Cc1ccccn1
1.79999995231628	QSARToolbox	0	-1	O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)[NH+](CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO	O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO,O=S(=O)(c1cc2c([O-])c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])Cc1cc(S(=O)(=O)[NH+](CCO)CCO)cc(c1[O-])C2)N(CCO)CCO	mol36913	O=S(=O)(c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)Cc1cc(S(=O)(=O)N(CCO)CCO)cc(c1O)C2)N(CCO)CCO
5.80000019073486	QSARToolbox	1	0	OCCN(CCO)c1nc(N2CCCCC2)nc2c([NH+](CCO)CCO)nc(N3CCCCC3)nc12,OCCN(CCO)c1nc([NH+]2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)[nH+]c(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CC[OH2+])nc(N3CCCCC3)nc12,OCCN(CCO)c1nc(N2CCCCC2)[nH+]c2c(N(CCO)CCO)nc(N3CCCCC3)nc12	OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12	mol36914	OCCN(CCO)c1nc(N2CCCCC2)nc2c(N(CCO)CCO)nc(N3CCCCC3)nc12
4.73999977111816	QSARToolbox	1	0	OCC[NH+](CCOCCc1nnn[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1[nH]nn[nH+]1)CCc1nnn[nH]1,[OH2+]CCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nn[nH+][nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nnn[nH]1)CCc1[nH]nn[nH+]1,OCCN(CCOCCc1nnn[nH]1)CCc1n[nH+]n[nH]1,OCCN(CCOCCc1n[nH+]n[nH]1)CCc1nnn[nH]1,OCCN(CCOCCc1nnn[nH]1)CCc1nn[nH+][nH]1	OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1	mol36915	OCCN(CCOCCc1nnn[nH]1)CCc1nnn[nH]1
7.82000017166138	QSARToolbox	1	0	OCCN1CCN(Cc2cccc(CN3CCN(CC[OH2+])CC3)n2)CC1,OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)[nH+]2)CC1,OCCN1CCN(Cc2cccc(C[NH+]3CCN(CCO)CC3)n2)CC1,OCCN1CCN(Cc2cccc(CN3CC[NH+](CCO)CC3)n2)CC1	OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1	mol36916	OCCN1CCN(Cc2cccc(CN3CCN(CCO)CC3)n2)CC1
8.10000038146973	QSARToolbox	0	-1	O=C(C[S-])NCC[OH2+],OCCNC(=[OH+])C[S-],O=C(CS)NCCO	O=C(C[S-])NCCO,O=C(CS)[N-]CCO,O=C(CS)NCC[O-]	mol36917	O=C(CS)NCCO
7.92999982833862	QSARToolbox	2	1	OCCNCc1cc(C[NH2+]CC[OH2+])n[nH]1,OCC[NH2+]Cc1cc(C[NH2+]CCO)[nH]n1,OCC[NH2+]Cc1cc(CNCC[OH2+])n[nH]1,OCCNCc1cc(C[NH2+]CC[OH2+])[nH]n1,OCC[NH2+]Cc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(C[NH2+]CCO)[nH][nH+]1,OCCNCc1cc(C[NH2+]CCO)[nH+][nH]1,[OH2+]CCNCc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(CNCC[OH2+])[nH][nH+]1,OCCNCc1cc(CNCC[OH2+])[nH+][nH]1	OCCNCc1cc(CNCC[OH2+])n[nH]1,OCCNCc1cc(CNCCO)[nH+][nH]1,OCCNCc1cc(C[NH2+]CCO)n[nH]1,OCCNCc1cc(CNCC[OH2+])[nH]n1,OCCNCc1cc(C[NH2+]CCO)[nH]n1	mol36918	OCCNCc1cc(CNCCO)[nH]n1
5.98999977111816	QSARToolbox	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
5.95	AttenGpKa training set	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
5.99	AttenGpKa training set	0	-1	O=[N+]([O-])NCCO	O=[N+]([O-])NCC[O-],O=[N+]([O-])[N-]CCO	mol27833	O=[N+]([O-])NCCO
0.509999990463257	QSARToolbox	1	0	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc([NH2+]CCO)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCC[OH2+])cc2)c2ccccc21	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21	mol36919	O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21
8.8100004196167	QSARToolbox	0	-1	O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1	O=C(OCCOCC[O-])c1cc(C(=O)OCCOCCO)[nH]n1,O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[n-]n1,O=C(OCCOCCO)c1cc(C(=O)OCCOCC[O-])[nH]n1	mol36920	O=C(OCCOCCO)c1cc(C(=O)OCCOCCO)[nH]n1
3.90000009536743	QSARToolbox	0	-1	OCCS[C-](C=[N+](O)O)c1ccccc1,[O-][N+](O)=C[C@H](SCCO)c1ccccc1,[O-]CCS[C@@H](C=[N+](O)O)c1ccccc1	[O-]CCS[C-](C=[N+](O)O)c1ccccc1,[O-][N+]([O-])=C[C@H](SCCO)c1ccccc1,[O-][N+](O)=C[C-](SCCO)c1ccccc1,[O-]CCS[C@@H](C=[N+]([O-])O)c1ccccc1	mol36921	[O-][N+](O)=CC(SCCO)c1ccccc1
5.44999980926514	QSARToolbox	-1	-2	O=P(O)(O)SCC[O-]	""	mol36922	O=P(O)(O)SCCO
8.4399995803833	QSARToolbox	1	0	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2[N-]1,O=C1C[N+](CC[O-])=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	mol36923	O=C1C[N+](CCO)=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
8.9399995803833	QSARToolbox	1	0	O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2N1	O=C1C[N+](CC[O-])=C(c2ccccc2F)c2cc(Br)ccc2N1,O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2[N-]1	mol36924	O=C1C[N+](CCO)=C(c2ccccc2F)c2cc(Br)ccc2N1
12.8999996185303	QSARToolbox	-1	-2	O=C([N-]CO)c1ccc(Cl)c(Cl)c1,O=C(NC[O-])c1ccc(Cl)c(Cl)c1	O=C([N-]C[O-])c1ccc(Cl)c(Cl)c1	mol27260	O=C(NCO)c1ccc(Cl)c(Cl)c1
12.9	AttenGpKa training set	-1	-2	O=C([N-]CO)c1ccc(Cl)c(Cl)c1,O=C(NC[O-])c1ccc(Cl)c(Cl)c1	O=C([N-]C[O-])c1ccc(Cl)c(Cl)c1	mol27260	O=C(NCO)c1ccc(Cl)c(Cl)c1
13.1400003433228	QSARToolbox	-1	-2	O=C(NC[O-])c1ccc([N+](=O)[O-])cc1,O=C([N-]CO)c1ccc([N+](=O)[O-])cc1	O=C([N-]C[O-])c1ccc([N+](=O)[O-])cc1	mol27241	O=C(NCO)c1ccc([N+](=O)[O-])cc1
13.14	AttenGpKa training set	-1	-2	O=C(NC[O-])c1ccc([N+](=O)[O-])cc1,O=C([N-]CO)c1ccc([N+](=O)[O-])cc1	O=C([N-]C[O-])c1ccc([N+](=O)[O-])cc1	mol27241	O=C(NCO)c1ccc([N+](=O)[O-])cc1
13.0200004577637	QSARToolbox	-1	-2	O=C([N-]CO)c1cccc(Cl)c1,O=C(NC[O-])c1cccc(Cl)c1	O=C([N-]C[O-])c1cccc(Cl)c1	mol27229	O=C(NCO)c1cccc(Cl)c1
13.02	AttenGpKa training set	-1	-2	O=C([N-]CO)c1cccc(Cl)c1,O=C(NC[O-])c1cccc(Cl)c1	O=C([N-]C[O-])c1cccc(Cl)c1	mol27229	O=C(NCO)c1cccc(Cl)c1
6.3600001335144	QSARToolbox	0	-1	O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21	O=S1(=O)N=C[N-]c2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H]([O-])[C@@H]3O)c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3[O-])c21,O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](C[O-])[C@H](O)[C@@H]3O)c21	mol36925	O=S1(=O)N=CNc2ncn([C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c21
6.03999996185303	QSARToolbox	1	0	OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(CCc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(CCc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(CCc3ccccc3)cn21,OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(CCc3ccccc3)nc2[C@H]1O	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21	mol36926	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
5.09000015258789	QSARToolbox	1	0	OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(CNc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C[NH2+]c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(CNc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(CNc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(CNc3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21	mol36927	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
4.3600001335144	QSARToolbox	1	0	O=[N+]([O-])c1cccc(OCc2cn3c([nH+]2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1	O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1	mol36928	O=[N+]([O-])c1cccc(OCc2cn3c(n2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c1
4.3899998664856	QSARToolbox	1	0	OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(COc3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(COc3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(COc3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(COc3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21	mol36929	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
4.53999996185303	QSARToolbox	0	-1	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21	[O-][C@@H]1c2nc(-c3nnn[nH]3)cn2[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[n-]3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C-](O)c2nc(-c3nnn[nH]3)cn21,[O-][C@H]1[C@H](O)[C@@H](CO)n2cc(-c3nnn[nH]3)nc2[C@H]1O,[O-][C@H]1[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn2[C@@H]1CO	mol36930	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(-c3nnn[nH]3)cn21
4.69999980926514	QSARToolbox	0	-1	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C([O-])c1cn2c([nH+]1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=C(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C([O-])c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=C(O)c1cn2c(n1)[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=C(O)c1cn2c(n1)[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO	mol36931	O=C(O)c1cn2c(n1)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
4.76999998092651	QSARToolbox	1	0	OC[C@@H]1[C@@H]([OH2+])[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2[nH+]c(/C=C/c3ccccc3)cn21,O[C@H]1[C@H](O)[C@@H](C[OH2+])n2cc(/C=C/c3ccccc3)nc2[C@H]1O,OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([OH2+])c2nc(/C=C/c3ccccc3)cn21,OC[C@@H]1[C@@H](O)[C@H]([OH2+])[C@H](O)c2nc(/C=C/c3ccccc3)cn21	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21	mol36932	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21
9.48999977111816	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1O	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1[O-],O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1[O-],O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@]([O-])(CO)[C@H]2[O-])cc1O,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(C[O-])[C@H]2O)cc1[O-]	mol36933	O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O
10.6499996185303	QSARToolbox	-4	-5	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)O)CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCC[NH+](CC(=O)[O-])CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)O)CC(=O)O)CC(=O)[O-]	O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)O)CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)O,O=C([O-])CN(CCCN(CC(=O)O)C[C@@H](C[O-])N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCCN(CC(=O)[O-])C[C@@H](CO)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	mol36934	O=C(O)CN(CCCN(CC(=O)O)C[C@@H](CO)N(CC(=O)O)CC(=O)O)CC(=O)O
6.09999990463257	QSARToolbox	1	0	OC[C@H]1O[C@@H](C[NH+]2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CN2CCOCC2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CN2CCOCC2)[C@H]([OH2+])[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O	mol36935	OC[C@H]1O[C@@H](CN2CCOCC2)[C@H](O)[C@@H](O)[C@H]1O
9.69999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](C[NH2+]C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CNC2CCCCC2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H]([OH2+])[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O	mol36936	OC[C@H]1O[C@@H](CNC2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O
4.69999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H]([OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](C[NH2+]CC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1[OH2+],O[C@@H]1[C@@H](O)[C@H](CNCC(F)(F)F)O[C@H](C[OH2+])[C@@H]1O	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O	mol36937	OC[C@H]1O[C@@H](CNCC(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O
8.30000019073486	QSARToolbox	1	0	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[OH2+],OC[C@H]1O[C@@H](C[NH2+]Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H]([OH2+])[C@@H](O)[C@H]1O,O[C@@H]1[C@@H](O)[C@H](CNCc2ccccc2)O[C@H](C[OH2+])[C@@H]1O	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	mol36938	OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
4.0	QSARToolbox	1	0	O[C@@H]1[C@@H](O)[C@H](CNc2ccccc2)O[C@H](C[OH2+])[C@@H]1O,OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H]([OH2+])[C@H]1O,OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1[OH2+],OC[C@H]1O[C@@H](CNc2ccccc2)[C@H]([OH2+])[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](C[NH2+]c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	mol36939	OC[C@H]1O[C@@H](CNc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
7.67000007629395	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc([O-])cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[O-],O=C(/C=C/c1ccc(O)cc1)c1c([O-])cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc([O-])cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]1O,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]1O	mol36940	O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
5.90000009536743	QSARToolbox	1	0	O=C(Cn1cc[nH+]c1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	O=C(Cn1ccnc1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol36944	O=C(Cn1ccnc1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
6.61999988555908	QSARToolbox	1	0	O=C(Cn1cc[nH+]c1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	O=C(Cn1ccnc1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO	mol36945	O=C(Cn1ccnc1)N[C@@H]1[C@@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
1.0	QSARToolbox	0	-1	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O	mol36949	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
6.17000007629395	QSARToolbox	-1	-2	O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O	O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H]([O-])[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1[O-],O=P(O)(O)O[C@H]1O[C@H](C[O-])[C@H]([O-])[C@H](O)[C@H]1O,O=P([O-])(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H]([O-])[C@H]1O,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H]([O-])[C@H](O)[C@H]1[O-],O=P([O-])(O)O[C@H]1O[C@H](C[O-])[C@H](O)[C@H](O)[C@H]1O,O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	mol36949	O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
12.6999998092651	QSARToolbox	0	-1	OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO	mol36952	OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
7.0	QSARToolbox	0	-1	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol36953	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
5.48999977111816	QSARToolbox	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1ccc2c1ncn1ccnc21,OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2ccc3c2ncn2cc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2ccc3c2[nH+]cn2ccnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	mol36954	OC[C@H]1O[C@@H](n2ccc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
5.19999980926514	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2c[nH+]c3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(OCc3ccccc3)nc3nccn3c21,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)[nH+]c4nccn4c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4[nH+]ccn4c32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O	mol36955	OC[C@H]1O[C@@H](n2cnc3c(OCc4ccccc4)nc4nccn4c32)[C@H](O)[C@@H]1O
7.09999990463257	QSARToolbox	-2	-3	O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](C[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	mol36956	O=C1N[C](O)C=CN1[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
5.09000015258789	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C[O-],O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO	mol36957	O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CO
3.73000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(Br)cc1CO	O=C(O)c1ccc(Br)cc1C[O-],O=C([O-])c1ccc(Br)cc1CO	mol36958	O=C(O)c1ccc(Br)cc1CO
3.70000004768372	QSARToolbox	0	-1	O=C(O)c1ccc(Cl)cc1CO	O=C(O)c1ccc(Cl)cc1C[O-],O=C([O-])c1ccc(Cl)cc1CO	mol36959	O=C(O)c1ccc(Cl)cc1CO
3.64000010490417	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1CO	O=C(O)c1ccc(I)cc1C[O-],O=C([O-])c1ccc(I)cc1CO	mol36960	O=C(O)c1ccc(I)cc1CO
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Br)ccc1CO	O=C(O)c1cc(Br)ccc1C[O-],O=C([O-])c1cc(Br)ccc1CO	mol36961	O=C(O)c1cc(Br)ccc1CO
3.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1CO	O=C(O)c1cc(Cl)ccc1C[O-],O=C([O-])c1cc(Cl)ccc1CO	mol36962	O=C(O)c1cc(Cl)ccc1CO
12.1999998092651	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)O)Cc1cc(CO)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(CO)ccc1O,O=C(O)CN(CC(=O)O)Cc1cc(C[O-])ccc1[O-],O=C([O-])CN(CC(=O)O)Cc1cc(C[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(CO)ccc1[O-]	O=C([O-])CN(CC(=O)O)Cc1cc(C[O-])ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(CO)ccc1[O-],O=C([O-])CN(CC(=O)[O-])Cc1cc(C[O-])ccc1O	mol36963	O=C(O)CN(CC(=O)O)Cc1cc(CO)ccc1O
12.9200000762939	QSARToolbox	0	-1	O=CC=CNc1ccccc1CO	O=CC=C[N-]c1ccccc1CO,O=CC=CNc1ccccc1C[O-]	mol36964	O=CC=CNc1ccccc1CO
3.35999989509583	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(C=[N+]([O-])O)cc1	O=[N+]([O-])c1ccc(C=[N+]([O-])[O-])cc1	mol36967	O=[N+]([O-])c1ccc(C=[N+]([O-])O)cc1
9.26000022888184	QSARToolbox	0	-1	O=C(c1ccc(Cl)cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc(Cl)cc1)N([O-])c1cccc(Cl)c1	mol36968	O=C(c1ccc(Cl)cc1)N(O)c1cccc(Cl)c1
9.11999988555908	QSARToolbox	0	-1	O=C(c1ccc([N+](=O)[O-])cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc([N+](=O)[O-])cc1)N([O-])c1cccc(Cl)c1	mol36969	O=C(c1ccc([N+](=O)[O-])cc1)N(O)c1cccc(Cl)c1
3.52999997138977	QSARToolbox	0	-1	O=NN(O)c1cc(Cl)ccc1Cl	O=NN([O-])c1cc(Cl)ccc1Cl	mol36970	O=NN(O)c1cc(Cl)ccc1Cl
3.84999990463257	QSARToolbox	0	-1	O=NN(O)c1ccc(Cl)c(Cl)c1	O=NN([O-])c1ccc(Cl)c(Cl)c1	mol36971	O=NN(O)c1ccc(Cl)c(Cl)c1
3.97000002861023	QSARToolbox	0	-1	O=NN(O)c1ccc(-c2ccccc2)cc1	O=NN([O-])c1ccc(-c2ccccc2)cc1	mol24848	O=NN(O)c1ccc(-c2ccccc2)cc1
3.97	AttenGpKa training set	0	-1	O=NN(O)c1ccc(-c2ccccc2)cc1	O=NN([O-])c1ccc(-c2ccccc2)cc1	mol24848	O=NN(O)c1ccc(-c2ccccc2)cc1
4.01999998092651	QSARToolbox	0	-1	O=NN(O)c1cccc(Cl)c1	O=NN([O-])c1cccc(Cl)c1	mol36972	O=NN(O)c1cccc(Cl)c1
3.77999997138977	QSARToolbox	0	-1	O=NN(O)c1ccccc1Cl	O=NN([O-])c1ccccc1Cl	mol36973	O=NN(O)c1ccccc1Cl
9.30000019073486	QSARToolbox	0	-1	O=C(c1ccc(Br)cc1)N(O)c1cccc(Cl)c1	O=C(c1ccc(Br)cc1)N([O-])c1cccc(Cl)c1	mol36974	O=C(c1ccc(Br)cc1)N(O)c1cccc(Cl)c1
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8.52999973297119	QSARToolbox	-2	-3	O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCN1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCN1,O=C1CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCN1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1	O=C1CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1,O=C1CCC(=O)N([O-])CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCSCCN1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]C(=O)CCC(=O)N(O)CCCCC[N-]1,O=C1CCC(=O)N(O)CCCCC[N-]C(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N([O-])CCSCC[N-]C(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N([O-])CCCCC[N-]1	mol36982	O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1
8.52999973297119	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCC[N-]1,O=C1CCC(=O)N([O-])CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	mol36983	O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1
8.60000038146973	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCC[N-]1,O=C1CCC(=O)N([O-])CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1	mol36984	O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1
8.48999977111816	QSARToolbox	0	-1	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCC[N-]1,O=C1CCC(=O)N([O-])CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1	mol36985	O=C1CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCNC(=O)CCC(=O)N(O)CCSCCN1
6.67999982833862	QSARToolbox	0	-1	[O-]N=C(C(O)=[NH+]O)c1ccccc1,[O-]C(=NO)C(=[NH+]O)c1ccccc1,[O-]N=C(O)C(=[NH+]O)c1ccccc1,ON=C(O)C(=NO)c1ccccc1	[O-]N=C(O)C(=NO)c1ccccc1,[O-]N=C([O-])C(=[NH+]O)c1ccccc1,[O-]C(=NO)C(=NO)c1ccccc1,[O-]N=C(C(O)=NO)c1ccccc1	mol36986	ON=C(O)C(=NO)c1ccccc1
5.76999998092651	QSARToolbox	0	-1	O=C1C=Cc2ns[nH+]c2C1=N[O-],O=C1C=Cc2nsnc2C1=NO,O=C1C=Cc2[nH+]snc2C1=N[O-]	O=C1C=Cc2nsnc2C1=N[O-]	mol36987	O=C1C=Cc2nsnc2C1=NO
5.42000007629395	QSARToolbox	0	-1	O=[N+]([O-])C1=CC(=NO)C=C([N+](=O)[O-])C12OCCO2	O=[N+]([O-])C1=CC(=N[O-])C=C([N+](=O)[O-])C12OCCO2	mol36988	O=[N+]([O-])C1=CC(=NO)C=C([N+](=O)[O-])C12OCCO2
1.79999995231628	QSARToolbox	1	0	CN(CCSCCN(C)CC(O)=[OH+])CC(=O)O,C[NH+](CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCSCC[NH+](C)CC(=O)O)CC(=O)O	CN(CCSCCN(C)CC(=O)O)CC(=O)O,CN(CCSCC[NH+](C)CC(=O)[O-])CC(=O)O,CN(CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],C[NH+](CCSCC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol36990	CN(CCSCCN(C)CC(=O)O)CC(=O)O
1.60000002384186	QSARToolbox	1	0	CN(CCSCCN(C)CC(O)=[OH+])CC(=O)O,C[NH+](CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCSCC[NH+](C)CC(=O)O)CC(=O)O	CN(CCSCCN(C)CC(=O)O)CC(=O)O,CN(CCSCC[NH+](C)CC(=O)[O-])CC(=O)O,CN(CCSCC[NH+](C)CC(=O)O)CC(=O)[O-],C[NH+](CCSCC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol36990	CN(CCSCCN(C)CC(=O)O)CC(=O)O
2.91000008583069	QSARToolbox	0	-1	O=C(O)[C@@]1(O)CCCC[C@]1(O)C(=O)O	O=C(O)[C@@]1([O-])CCCC[C@]1(O)C(=O)O,O=C([O-])[C@@]1(O)CCCC[C@]1(O)C(=O)O	mol36991	O=C(O)[C@@]1(O)CCCC[C@]1(O)C(=O)O
4.0	QSARToolbox	5	4	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1[nH+]c(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1	mol36992	C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1
3.59999990463257	QSARToolbox	5	4	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1[nH+]c(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1	mol36993	C1=Cc2nc1c(CCCCC[n+]1ccccc1)c1ccc([nH]1)c(CCCCC[n+]1ccccc1)c1nc(c(CCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCC[n+]2ccccc2)C=C1
9.07999992370606	QSARToolbox	2	1	CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	CC(C)CNC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1,CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,CC(C)C[N-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1,CC(C)CNC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1	mol36995	CC(C)CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
10.6999998092651	QSARToolbox	1	0	CC(Cn1cc[n+](C)c1)=NO	CC(Cn1cc[n+](C)c1)=N[O-],[CH2-][n+]1ccn(CC(C)=NO)c1	mol36996	CC(Cn1cc[n+](C)c1)=NO
3.70000004768372	QSARToolbox	1	0	CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C	CCCCCCCCCCC[CH-][n+]1cc(CO)c(C=O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c([O-])c1C,CCCCCCCCCCCC[n+]1cc(C[O-])c(C=O)c(O)c1C	mol36997	CCCCCCCCCCCC[n+]1cc(CO)c(C=O)c(O)c1C
1.25999999046326	QSARToolbox	2	1	CCN(CC)c1ccc(N=Nc2[nH+]n(C)c[n+]2C)cc1,CCN(CC)c1ccc(N=[NH+]c2nn(C)c[n+]2C)cc1,CC[NH+](CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1	CCN(CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1	mol36998	CCN(CC)c1ccc(N=Nc2nn(C)c[n+]2C)cc1
8.30000019073486	QSARToolbox	1	0	CN(C)C(=[NH+]c1c(Cl)cccc1Cl)N1CCOCC1	CN(C)C(=Nc1c(Cl)cccc1Cl)N1CCOCC1	mol36999	CN(C)C(=Nc1c(Cl)cccc1Cl)N1CCOCC1
7.67000007629395	QSARToolbox	2	1	C[NH+](C)CCC[N+](C)(C)C	CN(C)CCC[N+](C)(C)C	mol37000	CN(C)CCC[N+](C)(C)C
5.98000001907349	QSARToolbox	2	1	C[NH+](C)CC[N+](C)(C)C	CN(C)CC[N+](C)(C)C	mol37001	CN(C)CC[N+](C)(C)C
1.50999999046326	QSARToolbox	2	1	C[N+]1=C(/C=C/c2ccc([NH+](C)CCCl)cc2)C(C)(C)c2ccccc21	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29934	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
0.71	AttenGpKa training set	2	1	C[N+]1=C(/C=C/c2ccc([NH+](C)CCCl)cc2)C(C)(C)c2ccccc21	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29934	CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
9.0600004196167	QSARToolbox	2	1	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,CNC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1,CNC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1,C[N-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	mol37002	CNC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
2.88000011444092	QSARToolbox	1	0	""	""	mol37004	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@@H]2O)ccc1O
2.00999999046326	QSARToolbox	0	-1	""	""	mol37005	COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@@H]2O)ccc1O
2.25999999046326	QSARToolbox	0	-1	""	""	mol37006	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
1.96000003814697	QSARToolbox	0	-1	""	""	mol37007	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
4.40000009536743	QSARToolbox	1	0	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c(O)c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c(O)c1	mol37009	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1
7.61999988555908	QSARToolbox	0	-1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c(O)c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c(O)c1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc([O-])c(O)c1,COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)c([O-])c1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])c([O-])c1	mol37009	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)c(O)c1
5.03999996185303	QSARToolbox	1	0	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)cc1	COc1cc2ccc([O-])cc2[o+]c1-c1ccc(O)cc1,COc1cc2ccc(O)cc2[o+]c1-c1ccc([O-])cc1	mol37010	COc1cc2ccc(O)cc2[o+]c1-c1ccc(O)cc1
8.60000038146973	QSARToolbox	1	0	COc1ccc(O)cc1[N+](C)(C)C	COc1ccc([O-])cc1[N+](C)(C)C	mol37012	COc1ccc(O)cc1[N+](C)(C)C
2.29999995231628	QSARToolbox	1	0	COc1ccc(C(=O)N[S+](C)C)cc1	COc1ccc(C(=O)[N-][S+](C)C)cc1	mol37013	COc1ccc(C(=O)N[S+](C)C)cc1
3.57999992370605	QSARToolbox	1	0	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2[O-])[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H]([O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O-],C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c([O-])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]([O-])[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H]([O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]([O-])[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc([O-])c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	mol37017	C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
4.51000022888184	QSARToolbox	1	0	C[N+](C)(C)CCCCCC(=O)O	C[N+](C)(C)CCCCCC(=O)[O-]	mol37018	C[N+](C)(C)CCCCCC(=O)O
7.48000001907349	QSARToolbox	1	0	C[N+](C)(C)c1cc(Br)ccc1O	C[N+](C)(C)c1cc(Br)ccc1[O-]	mol37019	C[N+](C)(C)c1cc(Br)ccc1O
8.35999965667725	QSARToolbox	1	0	C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1	C[N+](C)(C)c1ccc(C(=N[O-])C(F)(F)F)cc1	mol37020	C[N+](C)(C)c1ccc(C(=NO)C(F)(F)F)cc1
8.22999954223633	QSARToolbox	1	0	C[N+](C)(C)c1cccc(C(=NO)C(F)(F)F)c1	C[N+](C)(C)c1cccc(C(=N[O-])C(F)(F)F)c1	mol37021	C[N+](C)(C)c1cccc(C(=NO)C(F)(F)F)c1
7.38000011444092	QSARToolbox	1	0	C[N+](C)(C)c1ccccc1C(=NO)C(F)(F)F	C[N+](C)(C)c1ccccc1C(=N[O-])C(F)(F)F	mol37022	C[N+](C)(C)c1ccccc1C(=NO)C(F)(F)F
1.62000000476837	QSARToolbox	1	0	C[N+]1(C)CC(=O)CC(=O)C1	C[N+]1(C)[CH-]C(=O)CC(=O)C1,C[N+]1(C)CC(=O)[CH-]C(=O)C1	mol37023	C[N+]1(C)CC(=O)CC(=O)C1
2.04999995231628	QSARToolbox	1	0	Cc1ccc(C(=O)N[S+](C)C)cc1	Cc1ccc(C(=O)[N-][S+](C)C)cc1	mol37024	Cc1ccc(C(=O)N[S+](C)C)cc1
1.70000004768372	QSARToolbox	1	0	C[S+](C)NC(=O)c1ccccc1	C[S+](C)[N-]C(=O)c1ccccc1	mol37026	C[S+](C)NC(=O)c1ccccc1
7.88000011444092	QSARToolbox	1	0	Cn1cc[n+](CC(=O)NO)c1	Cn1cc[n+](CC(=O)N[O-])c1,Cn1cc[n+](CC(=O)[N-]O)c1,Cn1cc[n+]([CH-]C(=O)NO)c1	mol31410	Cn1cc[n+](CC(=O)NO)c1
7.88	AttenGpKa training set	1	0	Cn1cc[n+](CC(=O)NO)c1	Cn1cc[n+](CC(=O)N[O-])c1,Cn1cc[n+](CC(=O)[N-]O)c1,Cn1cc[n+]([CH-]C(=O)NO)c1	mol31410	Cn1cc[n+](CC(=O)NO)c1
4.0	QSARToolbox	1	0	Cc1c(O)c(C=O)c(CO)c[n+]1C	Cc1c([O-])c(C=O)c(CO)c[n+]1C,[CH2-][n+]1cc(CO)c(C=O)c(O)c1C,Cc1c(O)c(C=O)c(C[O-])c[n+]1C	mol37028	Cc1c(O)c(C=O)c(CO)c[n+]1C
2.25	QSARToolbox	1	0	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12	Cc1cc(-c2ccccc2)[o+]c2cc([O-])ccc12	mol26532	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12
4.4	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12	Cc1cc(-c2ccccc2)[o+]c2cc([O-])ccc12	mol26532	Cc1cc(-c2ccccc2)[o+]c2cc(O)ccc12
9.90999984741211	QSARToolbox	1	0	Cc1cc[n+](CC(=NO)c2ccccc2)c2ccccc12	Cc1cc[n+](CC(=N[O-])c2ccccc2)c2ccccc12,Cc1cc[n+]([CH-]C(=NO)c2ccccc2)c2ccccc12	mol37029	Cc1cc[n+](CC(=NO)c2ccccc2)c2ccccc12
9.85999965667725	QSARToolbox	1	0	Cc1ccc2c(ccc[n+]2CC(=NO)c2ccccc2)c1	Cc1ccc2c(ccc[n+]2CC(=N[O-])c2ccccc2)c1,Cc1ccc2c(ccc[n+]2[CH-]C(=NO)c2ccccc2)c1	mol37030	Cc1ccc2c(ccc[n+]2CC(=NO)c2ccccc2)c1
1.89999997615814	QSARToolbox	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
2.02999997138977	QSARToolbox	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
1.93	AttenGpKa training set	1	0	Cn1cc[n+](CC(=O)O)c1	Cn1cc[n+](CC(=O)[O-])c1	mol25345	Cn1cc[n+](CC(=O)O)c1
3.82999992370605	QSARToolbox	1	0	Cn1cc[n+](CCCC(=O)O)c1	Cn1cc[n+](CCCC(=O)[O-])c1,Cn1cc[n+]([CH-]CCC(=O)O)c1	mol37031	Cn1cc[n+](CCCC(=O)O)c1
4.1100001335144	QSARToolbox	1	0	Cn1cc[n+](CCCC(=O)O)c1	Cn1cc[n+](CCCC(=O)[O-])c1,Cn1cc[n+]([CH-]CCC(=O)O)c1	mol37031	Cn1cc[n+](CCCC(=O)O)c1
9.02999973297119	QSARToolbox	2	1	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=N[O-])c2)c1,NC(=O)c1ccc[n+]([CH-]C(=O)C[n+]2cccc(C=NO)c2)c1,[NH-]C(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1,NC(=O)c1ccc[n+](CC(=O)[CH-][n+]2cccc(C=NO)c2)c1	mol37032	NC(=O)c1ccc[n+](CC(=O)C[n+]2cccc(C=NO)c2)c1
3.46000003814697	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol37034	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1
3.65000009536743	QSARToolbox	1	0	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1	O=C(O)CC[CH-][n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1,O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1	mol37034	O=C(O)CCCn1cc[n+](CCCC(=O)O)c1
2.63000011444092	QSARToolbox	1	0	O=C([O-])CSc1n[n+](-c2ccccc2)n(-c2ccccc2)[nH+]1,O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)[nH+]1,O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	O=C([O-])CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1	mol37035	O=C(O)CSc1nn(-c2ccccc2)[n+](-c2ccccc2)n1
1.33000004291534	QSARToolbox	1	0	O=C(O)Cn1cc[n+](CC(=O)O)c1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	mol37036	O=C(O)Cn1cc[n+](CC(=O)O)c1
1.44000005722046	QSARToolbox	1	0	O=C(O)Cn1cc[n+](CC(=O)O)c1	O=C([O-])C[n+]1ccn(CC(=O)O)c1,O=C(O)[CH-][n+]1ccn(CC(=O)O)c1,O=C([O-])Cn1cc[n+](CC(=O)O)c1	mol37036	O=C(O)Cn1cc[n+](CC(=O)O)c1
4.57000017166138	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1,[O-]c1ccc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1O,[O-]c1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O	mol37037	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
4.1399998664856	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)[o+]c2c1,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@@H]1CO,[O-]c1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]c1cc(O)cc2[o+]c(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12,[O-]C[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol37038	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
4.5	QSARToolbox	1	0	OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	[O-][C@H]1[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@@H]1CO,[O-]c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)[o+]c2c1,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)O[C@H](CO)[C@H]1O,[O-]c1ccc(-c2[o+]c3cc(O)ccc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]C[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol37039	OC[C@H]1O[C@@H](Oc2cc3ccc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
9.71000003814697	QSARToolbox	1	0	ON=C(C[n+]1ccc2ccccc2c1)c1ccccc1	ON=C([CH-][n+]1ccc2ccccc2c1)c1ccccc1,[O-]N=C(C[n+]1ccc2ccccc2c1)c1ccccc1	mol37040	ON=C(C[n+]1ccc2ccccc2c1)c1ccccc1
9.81999969482422	QSARToolbox	1	0	ON=C(C[n+]1cccc2ccccc21)c1ccccc1	[O-]N=C(C[n+]1cccc2ccccc21)c1ccccc1,ON=C([CH-][n+]1cccc2ccccc21)c1ccccc1	mol37041	ON=C(C[n+]1cccc2ccccc21)c1ccccc1
6.69999980926514	QSARToolbox	1	0	O=C(CC[n+]1ccc(C=NO)cc1)c1ccccc1	O=C([CH-]C[n+]1ccc(C=NO)cc1)c1ccccc1,O=C(C[CH-][n+]1ccc(C=NO)cc1)c1ccccc1,O=C(CC[n+]1ccc(C=N[O-])cc1)c1ccccc1	mol37042	O=C(CC[n+]1ccc(C=NO)cc1)c1ccccc1
9.05000019073486	QSARToolbox	1	0	O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C=NO)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C=N[O-])c1,O=C([CH-][n+]1cccc(C=NO)c1)[CH-][n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C=N[O-])c1	mol37043	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C=NO)c1
9.0	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1	O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)NC2CCCC2)c1,O=C([CH-][n+]1cccc(C(=O)NC2CCCC2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]C2CCCC2)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1	mol37044	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCC2)c1
9.07999992370606	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1,O=C([CH-][n+]1cccc(C(=O)NC2CCCCC2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]C2CCCCC2)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1	mol37045	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)NC2CCCCC2)c1
9.02999973297119	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1	O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1,O=C([CH-][n+]1cccc(C(=O)Nc2ccccc2)c1)C[n+]1cccc(C=NO)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1,O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)[N-]c2ccccc2)c1	mol37046	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)Nc2ccccc2)c1
9.23999977111816	QSARToolbox	2	1	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1	O=C([CH-][n+]1cccc(C(=O)OC2CCCCC2)c1)C[n+]1cccc(C=NO)c1,O=C([CH-][n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1,O=C(C[n+]1cccc(C=N[O-])c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1	mol37047	O=C(C[n+]1cccc(C=NO)c1)C[n+]1cccc(C(=O)OC2CCCCC2)c1
4.0	QSARToolbox	1	0	Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1	[O-]c1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1,[O-]c1ccc2ccc(-c3ccc(O)cc3)[o+]c2c1	mol5671	Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1
4.34999990463257	QSARToolbox	1	0	Oc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1	[O-]c1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1O,[O-]c1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1,[O-]c1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O	mol37049	Oc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1
8.6899995803833	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
8.21000003814697	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
5.98000001907349	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
7.53000020980835	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
8.63000011444092	QSARToolbox	0	-1	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)[nH+]c2c1C(=O)[O-],C[NH2+]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)[O-],CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[n-]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C-](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,C[N-]c1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O	mol30145	CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
5.59999990463257	QSARToolbox	0	-1	Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C=[NH+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1O	Cc1ncc(C[O-])c(C=N[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C=[NH+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(C=N[C@H](C(=O)[O-])C(C)C)c1O	mol37051	Cc1ncc(CO)c(C=N[C@H](C(=O)O)C(C)C)c1O
7.21999979019165	QSARToolbox	0	-1	Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-]	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(C[O-])c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-],Cc1ncc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1[O-]	mol37052	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O
3.09999990463257	QSARToolbox	1	0	Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1ncc(C[OH2+])c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(O)=[OH+])C(C)C)c1O	Cc1ncc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1O,Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O,Cc1ncc(CO)c(C[NH2+][C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(CN[C@H](C(=O)[O-])C(C)C)c1O,Cc1[nH+]cc(CO)c(CN[C@H](C(=O)O)C(C)C)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@H](C(=O)[O-])C(C)C)c1[O-]	mol37052	Cc1ncc(CO)c(CN[C@H](C(=O)O)C(C)C)c1O
3.80999994277954	QSARToolbox	2	1	c1ccc(CC[N+]23CCC(CC2)CC3)[nH+]c1	c1ccc(CC[N+]23CCC(CC2)CC3)nc1	mol37053	c1ccc(CC[N+]23CCC(CC2)CC3)nc1
4.84999990463257	QSARToolbox	2	1	c1cc(CC[N+]23CCC(CC2)CC3)cc[nH+]1	c1cc(CC[N+]23CCC(CC2)CC3)ccn1	mol37054	c1cc(CC[N+]23CCC(CC2)CC3)ccn1
9.89999961853027	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[N-]CCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol37055	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
10.8999996185303	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[NH2+][C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)[NH-])cc2)C(=O)N2CCCCC2)c(C)c1C	mol37056	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C
6.90000009536743	QSARToolbox	0	-1	COc1cc(C)nc(N2N=C(C)CC2=O)n1	COc1cc(C)nc(-n2nc(C)[cH-]c2=O)n1	mol37057	COc1cc(C)nc(N2N=C(C)CC2=O)n1
3.40000009536743	QSARToolbox	0	-1	COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1	COc1cc(CN(CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(CN(CC(=O)O)CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)O)CC(=O)O)nc(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])nc(C[NH+](CC(=O)[O-])CC(=O)O)c1,COc1cc(C[NH+](CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1,COc1cc(CN(CC(=O)[O-])CC(=O)O)[nH+]c(CN(CC(=O)[O-])CC(=O)O)c1,COc1cc(CN(CC(=O)[O-])CC(=O)[O-])[nH+]c(C[NH+](CC(=O)[O-])CC(=O)O)c1	mol37058	COc1cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c1
5.09000015258789	QSARToolbox	1	0	COc1cc(Cc2c(N)nc([NH3+])nc2SC)cc(OC)c1OC,COc1cc(Cc2c([NH3+])nc(N)nc2SC)cc(OC)c1OC,COc1cc(Cc2c(N)nc(N)[nH+]c2SC)cc(OC)c1OC,COc1cc(Cc2c(SC)nc(N)[nH+]c2N)cc(OC)c1OC	COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC	mol37059	COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC
7.23000001907349	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)nc2N)cc(O)c1O,COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c([NH3+])nc2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc([O-])c1O,COc1cc(Cc2cnc(N)[nH+]c2N)cc(O)c1O,COc1cc(Cc2cnc(N)nc2[NH3+])cc(O)c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc(O)c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c([NH3+])[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2N)cc(O)c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc([O-])c1O	COc1cc(Cc2cnc(N)[nH+]c2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc(N)[nH+]c2N)cc([O-])c1O,COc1cc(Cc2c[nH+]c([NH3+])nc2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c(N)nc2N)cc([O-])c1O,COc1cc(Cc2cnc([NH3+])nc2N)cc([O-])c1O,COc1cc(Cc2cnc(N)nc2[NH3+])cc(O)c1[O-],COc1cc(Cc2cnc(N)[nH+]c2N)cc(O)c1[O-],COc1cc(Cc2c[nH+]c(N)nc2N)cc(O)c1[O-],COc1cc(Cc2cnc(N)nc2[NH3+])cc([O-])c1O,COc1cc(Cc2c[nH+]c(N)[nH+]c2N)cc([O-])c1[O-],COc1cc(Cc2cnc(N)nc2N)cc(O)c1O,COc1cc(Cc2c[nH+]c(N)nc2[NH3+])cc([O-])c1[O-],COc1cc(Cc2cnc([NH3+])nc2[NH3+])cc([O-])c1[O-]	mol37060	COc1cc(Cc2cnc(N)nc2N)cc(O)c1O
7.01999998092651	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1-n1cccc1,COc1cc(Cc2cnc([NH3+])nc2N)cc(OC)c1-n1cccc1,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OC)c1-n1cccc1,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OC)c1-n1cccc1	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1	mol37061	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1-n1cccc1
7.15000009536743	QSARToolbox	1	0	COc1cc(Cc2c[nH+]c(N)nc2N)cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc(N)[nH+]c2N)cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc(N)nc2[NH3+])cc(OCc2ccccc2)c1OC,COc1cc(Cc2cnc([NH3+])nc2N)cc(OCc2ccccc2)c1OC	COc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1OC	mol37062	COc1cc(Cc2cnc(N)nc2N)cc(OCc2ccccc2)c1OC
2.0	QSARToolbox	1	0	COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(O)=[OH+])c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(O)=[OH+])ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1	COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)[O-])ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)O)c2nc(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc([NH+](CC(=O)[O-])CC(=O)[O-])c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1,COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1,COc1cc(N(CC(=O)[O-])CC(=O)O)c2[nH+]c(COc3cc(C)ccc3[NH+](CC(=O)[O-])CC(=O)O)ccc2c1	mol37063	COc1cc(N(CC(=O)O)CC(=O)O)c2nc(COc3cc(C)ccc3N(CC(=O)O)CC(=O)O)ccc2c1
7.25	QSARToolbox	1	0	COc1cc(OC)c(Cl)c(Cc2c[nH+]c(N)nc2N)c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2[NH3+])c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc(N)[nH+]c2N)c1Cl,COc1cc(OC)c(Cl)c(Cc2cnc([NH3+])nc2N)c1Cl	COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2N)c1Cl	mol37064	COc1cc(OC)c(Cl)c(Cc2cnc(N)nc2N)c1Cl
8.84000015258789	QSARToolbox	1	0	COc1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol37065	COc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
7.23999977111816	QSARToolbox	1	0	COc1cc(OC)c(OC)cc1Cc1cnc(N)[nH+]c1N,COc1cc(OC)c(OC)cc1Cc1cnc([NH3+])nc1N,COc1cc(OC)c(OC)cc1Cc1c[nH+]c(N)nc1N,COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1[NH3+]	COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N	mol37066	COc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
6.25	QSARToolbox	2	1	COc1cc(OC)c2[nH+]ccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-]	COc1cc(OC)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-],COc1cc(OC)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]	mol37067	COc1cc(OC)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]
11.2600002288818	QSARToolbox	0	-1	COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	COc1cc(/C=C/C(=O)/C=C([O-])/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	mol37068	COc1cc(/C=C/C(=O)C=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
12.6999998092651	QSARToolbox	-1	-2	COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccccc2)ccc1[O-],COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2ccccc2)ccc1O	COc1cc(/C=C/C([O-])=C/C(=O)/C=C/c2ccccc2)ccc1[O-]	mol37069	COc1cc(/C=C/C(O)=CC(=O)/C=C/c2ccccc2)ccc1O
3.48000001907349	QSARToolbox	1	0	COc1cc(-c2ncn(CC[OH2+])n2)c(N)c(OC)c1OC,COc1cc(-c2ncn(CCO)n2)c([NH3+])c(OC)c1OC,COc1cc(-c2nn(CCO)c[nH+]2)c(N)c(OC)c1OC,COc1cc(-c2ncn(CCO)[nH+]2)c(N)c(OC)c1OC	COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC	mol37070	COc1cc(-c2ncn(CCO)n2)c(N)c(OC)c1OC
8.39999961853027	QSARToolbox	0	-1	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1[O-]	mol37071	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O
8.40999984741211	QSARToolbox	0	-1	COc1cc(C(=O)N(C)O)ccc1C	COc1cc(C(=O)N(C)[O-])ccc1C	mol31433	COc1cc(C(=O)N(C)O)ccc1C
8.41	AttenGpKa training set	0	-1	COc1cc(C(=O)N(C)O)ccc1C	COc1cc(C(=O)N(C)[O-])ccc1C	mol31433	COc1cc(C(=O)N(C)O)ccc1C
7.84999990463257	QSARToolbox	1	0	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=N[N-]c1ccc([N+](=O)[O-])cc1)c1ccccc1	mol37072	COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1N=NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
7.57000017166138	QSARToolbox	0	-1	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1[O-]	mol37073	COc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
5.26000022888184	QSARToolbox	1	0	COc1cc(C=[NH+]c2ccc(-c3ccc(N)cc3)cc2)ccc1O,COc1cc(C=[NH+]c2ccc(-c3ccc([NH3+])cc3)cc2)ccc1[O-],COc1cc(C=Nc2ccc(-c3ccc([NH3+])cc3)cc2)ccc1O	COc1cc(C=[NH+]c2ccc(-c3ccc(N)cc3)cc2)ccc1[O-],COc1cc(C=Nc2ccc(-c3ccc(N)cc3)cc2)ccc1O,COc1cc(C=Nc2ccc(-c3ccc([NH3+])cc3)cc2)ccc1[O-]	mol37074	COc1cc(C=Nc2ccc(-c3ccc(N)cc3)cc2)ccc1O
7.21999979019165	QSARToolbox	-1	-2	COc1cc(C=[NH+]c2ccc(C(=O)NCC(=O)[O-])cc2)ccc1[O-],COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)O)cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1[O-]	COc1cc(C=Nc2ccc(C(=O)NCC(=O)[O-])cc2)ccc1[O-],COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)[O-])cc2)ccc1O,COc1cc(C=Nc2ccc(C(=O)[N-]CC(=O)O)cc2)ccc1[O-]	mol37075	COc1cc(C=Nc2ccc(C(=O)NCC(=O)O)cc2)ccc1O
-1.5	QSARToolbox	1	0	Oc1[nH+]c2ccccc2c2ccccc12	Oc1nc2ccccc2c2ccccc12	mol5037	Oc1nc2ccccc2c2ccccc12
5.19999980926514	QSARToolbox	1	0	c1ccc2cc3nc[nH+]cc3cc2c1,c1ccc2cc3[nH+]cncc3cc2c1	c1ccc2cc3ncncc3cc2c1	mol26584	c1ccc2cc3ncncc3cc2c1
5.2	AttenGpKa training set	1	0	c1ccc2cc3nc[nH+]cc3cc2c1,c1ccc2cc3[nH+]cncc3cc2c1	c1ccc2cc3ncncc3cc2c1	mol26584	c1ccc2cc3ncncc3cc2c1
3.78999996185303	QSARToolbox	2	1	CCCCc1ccc([NH+](CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1	CCCCc1ccc(N(CC[C@H]2C[NH+](C)CCO2)C2CCCCC2)cc1,CCCCc1ccc([NH+](CC[C@H]2CN(C)CCO2)C2CCCCC2)cc1	mol37076	CCCCc1ccc(N(CCC2CN(C)CCO2)C2CCCCC2)cc1
4.40000009536743	QSARToolbox	1	0	[NH+]#Cc1ccccc1CN,N#Cc1ccccc1C[NH3+]	N#Cc1ccccc1CN	mol37077	N#Cc1ccccc1CN
6.69999980926514	QSARToolbox	1	0	[NH+]#CCc1ccccc1CN,N#CCc1ccccc1C[NH3+]	N#CCc1ccccc1CN	mol37078	N#CCc1ccccc1CN
-1.72000002861023	QSARToolbox	1	0	CCOc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	CCOc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6562	CCOc1nc(Cl)c(Cl)c(Cl)c1Cl
-4.5	QSARToolbox	1	0	CCOc1c(Cl)c(Cl)[nH+]c(Cl)c1Cl	CCOc1c(Cl)c(Cl)nc(Cl)c1Cl	mol6563	CCOc1c(Cl)c(Cl)nc(Cl)c1Cl
-1.20000004768372	QSARToolbox	1	0	Oc1[nH+]c(Cl)c(Cl)c(Cl)c1Cl	Oc1nc(Cl)c(Cl)c(Cl)c1Cl	mol6564	Oc1nc(Cl)c(Cl)c(Cl)c1Cl
11.2600002288818	QSARToolbox	0	-1	COc1ccc([C@@H](C(C#N)C#N)N2CCCCC2)cc1	COc1ccc([C@@H]([C-](C#N)C#N)N2CCCCC2)cc1	mol37079	COc1ccc(C(C(C#N)C#N)N2CCCCC2)cc1
4.69999980926514	QSARToolbox	2	1	COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1	COc1ccc2[n-]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1	mol37080	COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
3.11999988555908	QSARToolbox	1	0	""	""	mol37082	Cc1ccn([B-](n2ccc(C)n2)n2ccc(C)n2)n1
10.5500001907349	QSARToolbox	0	-1	N#CC(C#N)[C@@H](c1cccc(Cl)c1)N1CCCCC1	N#C[C-](C#N)[C@@H](c1cccc(Cl)c1)N1CCCCC1	mol37083	N#CC(C#N)C(c1cccc(Cl)c1)N1CCCCC1
8.84000015258789	QSARToolbox	0	-1	N#CC(C#N)[C@H](c1cccc(Cl)c1)N1CCOCC1	N#C[C-](C#N)[C@H](c1cccc(Cl)c1)N1CCOCC1	mol37084	N#CC(C#N)C(c1cccc(Cl)c1)N1CCOCC1
1.96000003814697	QSARToolbox	2	1	Cn1cc(C[C@@H]([NH3+])C(=O)O)[n+](C)c1,Cn1cc(C[C@@H](N)C(O)=[OH+])[n+](C)c1	Cn1cc(C[C@@H](N)C(=O)O)[n+](C)c1,Cn1cc(C[C@@H]([NH3+])C(=O)[O-])[n+](C)c1	mol37085	Cn1cc(CC(N)C(=O)O)[n+](C)c1
11.0500001907349	QSARToolbox	0	-1	O=CC(C=O)[C@@H](c1ccccc1)N1CCCCC1	O=C[C-](C=O)[C@@H](c1ccccc1)N1CCCCC1	mol37086	O=CC(C=O)C(c1ccccc1)N1CCCCC1
8.69999980926514	QSARToolbox	0	-1	O=CC(C=O)[C@@H](c1ccccc1)N1CCOCC1	O=C[C-](C=O)[C@@H](c1ccccc1)N1CCOCC1	mol37087	O=CC(C=O)C(c1ccccc1)N1CCOCC1
9.94999980926514	QSARToolbox	0	-1	N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1	N#C[C-](C#N)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCCCC1	mol37088	N#CC(C#N)C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1
8.63000011444092	QSARToolbox	0	-1	N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1	N#C[C-](C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1	mol37089	N#CC(C#N)C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
5.40000009536743	QSARToolbox	0	-1	N#CCN[C@@H](c1ccccc1)C(C=O)C=O	N#CCN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37090	N#CCNC(c1ccccc1)C(C=O)C=O
7.80999994277954	QSARToolbox	0	-1	CCOC(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	CCOC(=O)CN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37091	CCOC(=O)CNC(c1ccccc1)C(C=O)C=O
8.39000034332275	QSARToolbox	0	-1	NC(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	NC(=O)CN[C@@H](c1ccccc1)[C-](C=O)C=O,[NH-]C(=O)CN[C@@H](c1ccccc1)C(C=O)C=O	mol37092	NC(=O)CNC(c1ccccc1)C(C=O)C=O
10.6300001144409	QSARToolbox	0	-1	CCCCN[C@H](c1ccccc1)C(C=O)C=O	CCCCN[C@H](c1ccccc1)[C-](C=O)C=O	mol37093	CCCCNC(c1ccccc1)C(C=O)C=O
9.69999980926514	QSARToolbox	0	-1	COCCN[C@@H](c1ccccc1)C(C=O)C=O	COCCN[C@@H](c1ccccc1)[C-](C=O)C=O	mol37094	COCCNC(c1ccccc1)C(C=O)C=O
3.90000009536743	QSARToolbox	1	0	NC(=O)N[NH2+][C@@H](c1ccccc1)C(C=O)C=O,NC(=O)NN[C@@H](c1ccccc1)C(C=O)C=[OH+],NC(=[OH+])NN[C@@H](c1ccccc1)C(C=O)C=O	NC(=O)NN[C@@H](c1ccccc1)C(C=O)C=O	mol37095	NC(=O)NNC(c1ccccc1)C(C=O)C=O
8.78999996185303	QSARToolbox	0	-1	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-],C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	C[C@H]([N-]C(=O)[C@@H]1CCCN1)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)[O-]	mol37096	C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
3.26999998092651	QSARToolbox	1	0	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=[OH+],C[C@H](NC(=[OH+])[C@@H]1CCCN1)C(=O)O	C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-],C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	mol37096	C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O
8.0	QSARToolbox	0	-1	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(C[O-])c[n+]1C,Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(CO)c[n+]1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(C[O-])c[n+]1C,[CH2-][n+]1cc(C[O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,[CH2-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(C[O-])c[n+]1C,Cc1c([O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C	mol37097	Cc1c(O)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(CO)c[n+]1C
5.0	QSARToolbox	1	0	CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C	CCCCCCCCCCCC[n+]1cc(CO)c(/C=[NH+]\[C@@H](Cc2ccccc2)C(=O)[O-])c([O-])c1C,CCCCCCCCCCCC[n+]1cc(C[O-])c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C,CCCCCCCCCCC[CH-][n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c(O)c1C,CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)O)c([O-])c1C	mol37098	CCCCCCCCCCCC[n+]1cc(CO)c(/C=N\[C@@H](Cc2ccccc2)C(=O)[O-])c(O)c1C
13.1000003814697	QSARToolbox	0	-1	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	C#C[C@]1([O-])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	mol37099	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C
3.29999995231628	QSARToolbox	1	0	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c([NH+](C)C)cccc56)ccc4[C@H]3CC[C@@]21C,C#C[C@]1([OH2+])CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C	mol37099	C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)c5cccc6c(N(C)C)cccc56)ccc4[C@H]3CC[C@@]21C
10.5600004196167	QSARToolbox	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc([NH-])n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
3.08999991416931	QSARToolbox	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc([NH-])n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
10.3299999237061	QSARToolbox	0	-1	ON=Cc1ccc(Br)cc1	[O-]N=Cc1ccc(Br)cc1	mol37101	ON=Cc1ccc(Br)cc1
10.2799997329712	QSARToolbox	0	-1	ON=Cc1cccc(Br)c1	[O-]N=Cc1cccc(Br)c1	mol37102	ON=Cc1cccc(Br)c1
11.1899995803833	QSARToolbox	0	-1	ON=Cc1cnc[nH]1,[O-]N=Cc1c[nH+]c[nH]1	ON=Cc1cnc[n-]1,[O-]N=Cc1cnc[nH]1	mol37103	ON=Cc1cnc[nH]1
12.4499998092651	QSARToolbox	-1	-2	[O-]N=Cc1nc2ccccc2[nH]1,ON=Cc1nc2ccccc2[n-]1	[O-]N=Cc1nc2ccccc2[n-]1	mol37104	ON=Cc1nc2ccccc2[nH]1
4.11999988555908	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=NO)cc2c(S(=O)(=O)O)cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cc(N=NO)cc12,O=S(=O)([O-])c1cc([NH+]=NO)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cc(N=[NH+]O)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)(O)c1cc(N=N[O-])cc2c(S(=O)(=O)O)cccc12	O=S(=O)([O-])c1cc(N=NO)cc2c(S(=O)(=O)[O-])cccc12,O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cc(N=N[O-])cc12,O=S(=O)([O-])c1cc(N=N[O-])cc2c(S(=O)(=O)O)cccc12	mol37105	O=S(=O)(O)c1cc(N=NO)cc2c(S(=O)(=O)O)cccc12
6.51999998092651	QSARToolbox	0	-1	O=C(NO)C(=O)c1ccccc1	O=C([N-]O)C(=O)c1ccccc1,O=C(N[O-])C(=O)c1ccccc1	mol37106	O=C(NO)C(=O)c1ccccc1
8.9399995803833	QSARToolbox	-2	-3	O=C([O-])CC([O-])(CC(=O)O)C(=O)NO,O=C([O-])CC(O)(CC(=O)[O-])C(=O)NO,O=C([O-])CC(O)(CC(=O)O)C(=O)N[O-],O=C(O)CC(O)(CC(=O)O)C(=O)[N-][O-],O=C([O-])CC(O)(CC(=O)O)C(=O)[N-]O,O=C(O)CC([O-])(CC(=O)O)C(=O)[N-]O,O=C(O)CC([O-])(CC(=O)O)C(=O)N[O-]	O=C(O)CC([O-])(CC(=O)O)C(=O)[N-][O-],O=C([O-])CC(O)(CC(=O)[O-])C(=O)[N-]O,O=C([O-])CC([O-])(CC(=O)[O-])C(=O)NO,O=C([O-])CC(O)(CC(=O)[O-])C(=O)N[O-],O=C([O-])CC([O-])(CC(=O)O)C(=O)[N-]O,O=C([O-])CC([O-])(CC(=O)O)C(=O)N[O-],O=C([O-])CC(O)(CC(=O)O)C(=O)[N-][O-]	mol37107	O=C(O)CC(O)(CC(=O)O)C(=O)NO
8.69999980926514	QSARToolbox	-1	-2	O=C(O)C(=O)[N-]O,O=C([O-])C(=O)NO,O=C(O)C(=O)N[O-]	O=C(O)C(=O)[N-][O-],O=C([O-])C(=O)N[O-],O=C([O-])C(=O)[N-]O	mol37108	O=C(O)C(=O)NO
8.3100004196167	QSARToolbox	-1	-2	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-]	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-][O-],O=C(CCN(CCC(=O)[N-]O)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)N[O-])CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)N[O-])CCC(=O)NO)cc1)N[O-],O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)[N-]O)CCC(=O)NO)cc1)[N-]O	mol37109	O=C(CCN(CCC(=O)NO)Cc1ccc(CN(CCC(=O)NO)CCC(=O)NO)cc1)NO
8.17000007629395	QSARToolbox	-1	-2	O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O	O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-][O-],O=C(CCN(CCC(=O)[N-]O)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-],O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-],O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)N[O-])CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)[N-]O)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-],O=C(CCN(CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O,O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)N[O-])CCC(=O)NO)c1)N[O-]	mol37110	O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)NO
8.59000015258789	QSARToolbox	0	-1	O=C(C[NH+]1[C@@H](Cc2ccccc2)CS1(=O)=O)N[O-],O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)NO	O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)N[O-],O=C(CN1[C@@H](Cc2ccccc2)CS1(=O)=O)[N-]O	mol37111	O=C(CN1C(Cc2ccccc2)CS1(=O)=O)NO
1.75	QSARToolbox	1	0	O=C(O)C[NH2+]CC(=O)NO,O=C(CNCC(O)=[OH+])NO,O=C(O)CNCC(=[OH+])NO	O=C([O-])C[NH2+]CC(=O)NO,O=C(O)CNCC(=O)NO,O=C(O)C[NH2+]CC(=O)N[O-]	mol37112	O=C(O)CNCC(=O)NO
9.30000019073486	QSARToolbox	0	-1	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2	O=C(NO)[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2,O=C(NO)[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2	mol37113	O=C(NO)[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2
9.14999961853027	QSARToolbox	-1	-2	O=C([O-])/C=C\C(=O)NO,O=C(O)/C=C\C(=O)N[O-],O=C(O)/C=C\C(=O)[N-]O	O=C([O-])/C=C\C(=O)[N-]O,O=C([O-])/C=C\C(=O)N[O-],O=C(O)/C=C\C(=O)[N-][O-]	mol37114	O=C(O)/C=C\C(=O)NO
8.19999980926514	QSARToolbox	0	-1	O=C(NO)c1ccccc1[N+](=O)[O-]	O=C(N[O-])c1ccccc1[N+](=O)[O-]	mol10118	O=C(NO)c1ccccc1[N+](=O)[O-]
8.2	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1[N+](=O)[O-]	O=C(N[O-])c1ccccc1[N+](=O)[O-]	mol10118	O=C(NO)c1ccccc1[N+](=O)[O-]
3.20000004768372	QSARToolbox	1	0	O=C(NO)c1ccccc1/[NH+]=C/c1ccccn1,O=C(NO)c1ccccc1/N=C/c1cccc[nH+]1,ONC(=[OH+])c1ccccc1/N=C/c1ccccn1,O=C(N[O-])c1ccccc1/[NH+]=C/c1cccc[nH+]1	O=C(N[O-])c1ccccc1/[NH+]=C/c1ccccn1,O=C(NO)c1ccccc1/N=C/c1ccccn1,O=C(N[O-])c1ccccc1/N=C/c1cccc[nH+]1	mol37115	O=C(NO)c1ccccc1/N=C/c1ccccn1
8.80000019073486	QSARToolbox	-1	-2	O=C(NO)c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)[N-]O,O=C([N-]O)c1nc[nH]c1C(=O)NO,O=C(N[O-])c1nc[nH]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1[nH]c[nH+]c1C(=O)N[O-]	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
8.8	AttenGpKa training set	-1	-2	O=C(NO)c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)[N-]O,O=C([N-]O)c1nc[nH]c1C(=O)NO,O=C(N[O-])c1nc[nH]c1C(=O)NO,O=C(NO)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1[nH]c[nH+]c1C(=O)N[O-]	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
10.8	AttenGpKa training set	-2	-3	O=C(N[O-])c1nc[nH]c1C(=O)[N-]O,O=C(NO)c1nc[n-]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)NO,O=C(NO)c1nc[n-]c1C(=O)[N-]O,O=C(NO)c1nc[nH]c1C(=O)[N-][O-],O=C(N[O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[n-]c1C(=O)NO,O=C([N-][O-])c1nc[nH]c1C(=O)NO,O=C([N-]O)c1nc[nH]c1C(=O)[N-]O	O=C(N[O-])c1nc[nH]c1C(=O)[N-][O-],O=C([N-][O-])c1nc[nH]c1C(=O)[N-]O,O=C([N-][O-])c1nc[n-]c1C(=O)NO,O=C([N-]O)c1nc[n-]c1C(=O)[N-]O,O=C(N[O-])c1nc[n-]c1C(=O)N[O-],O=C(N[O-])c1nc[n-]c1C(=O)[N-]O,O=C([N-][O-])c1nc[nH]c1C(=O)N[O-],O=C([N-]O)c1nc[nH]c1C(=O)[N-][O-],O=C(NO)c1nc[n-]c1C(=O)[N-][O-],O=C([N-]O)c1nc[n-]c1C(=O)N[O-]	mol31428	O=C(NO)c1nc[nH]c1C(=O)NO
6.40000009536743	QSARToolbox	0	-1	ONc1c(O)ccc2ccccc12,[O-]c1ccc2ccccc2c1[NH2+]O	[O-]c1ccc2ccccc2c1NO,[O-]Nc1c(O)ccc2ccccc12	mol37116	ONc1c(O)ccc2ccccc12
8.0	QSARToolbox	0	-1	O=C(CCC(=O)OO)NCCCCNC(=O)CCC(=O)OO	O=C(CCC(=O)OO)[N-]CCCCNC(=O)CCC(=O)OO,O=C(CCC(=O)O[O-])NCCCCNC(=O)CCC(=O)OO	mol37117	O=C(CCC(=O)OO)NCCCCNC(=O)CCC(=O)OO
8.06999969482422	QSARToolbox	0	-1	O=C(CCC(=O)OO)NCCNC(=O)CCC(=O)OO	O=C(CCC(=O)O[O-])NCCNC(=O)CCC(=O)OO,O=C(CCC(=O)OO)[N-]CCNC(=O)CCC(=O)OO	mol37118	O=C(CCC(=O)OO)NCCNC(=O)CCC(=O)OO
7.53000020980835	QSARToolbox	0	-1	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)O[O-],O=C([N-]CCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	mol37119	O=C(NCCCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO
7.57999992370606	QSARToolbox	0	-1	O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO	O=C([N-]CCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO,O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)O[O-]	mol37120	O=C(NCCNC(=O)c1ccccc1C(=O)OO)c1ccccc1C(=O)OO
6.40000009536743	QSARToolbox	0	-1	OOC(F)(F)F	[O-]OC(F)(F)F	mol31344	OOC(F)(F)F
7.65	AttenGpKa training set	0	-1	OOC(F)(F)F	[O-]OC(F)(F)F	mol31344	OOC(F)(F)F
8.80000019073486	QSARToolbox	0	-1	OO[C@@](O)(c1ccccc1)C(F)(F)F	[O-]O[C@@](O)(c1ccccc1)C(F)(F)F,[O-][C@](OO)(c1ccccc1)C(F)(F)F	mol37121	OOC(O)(c1ccccc1)C(F)(F)F
1.85000002384186	QSARToolbox	1	0	O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1	O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(C[NH+]1CCCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)([O-])c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(C[NH+]1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@](O)(CN1CCCN(C[P@@](=O)(O)c2ccccc2)CCN(C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCCN(C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCC[NH+](C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1,O=[P@]([O-])(CN1CCC[NH+](C[P@@](=O)([O-])c2ccccc2)CC[NH+](C[P@@](=O)(O)c2ccccc2)CCCN(C[P@](=O)(O)c2ccccc2)CC1)c1ccccc1	mol37122	O=P(O)(CN1CCCN(CP(=O)(O)c2ccccc2)CCN(CP(=O)(O)c2ccccc2)CCCN(CP(=O)(O)c2ccccc2)CC1)c1ccccc1
2.73000001907349	QSARToolbox	0	-1	O=P(O)(COCc1ccccc1)COCc1ccccc1	O=P([O-])(COCc1ccccc1)COCc1ccccc1,O=P(O)([CH-]OCc1ccccc1)COCc1ccccc1	mol37123	O=P(O)(COCc1ccccc1)COCc1ccccc1
2.23000001907349	QSARToolbox	0	-1	O=P(O)(COc1ccc(Br)cc1)COc1ccc(Br)cc1	O=P([O-])(COc1ccc(Br)cc1)COc1ccc(Br)cc1,O=P(O)([CH-]Oc1ccc(Br)cc1)COc1ccc(Br)cc1	mol37124	O=P(O)(COc1ccc(Br)cc1)COc1ccc(Br)cc1
2.15000009536743	QSARToolbox	0	-1	O=P(O)(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1	O=P([O-])(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1,O=P(O)([CH-]Oc1ccc(Cl)cc1)COc1ccc(Cl)cc1	mol37125	O=P(O)(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1
2.32999992370605	QSARToolbox	0	-1	O=P(O)(COc1ccccc1)COc1ccccc1	O=P([O-])(COc1ccccc1)COc1ccccc1,O=P(O)([CH-]Oc1ccccc1)COc1ccccc1	mol37126	O=P(O)(COc1ccccc1)COc1ccccc1
2.20000004768372	QSARToolbox	0	-1	O=P([O-])([CH-][S@@+](O)Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P(O)([CH-][S@@+](O)Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P([O-])(C[S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P(O)([CH-][S@@+](O)Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1,O=P(O)(C[S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1	O=P([O-])([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+](O)Cc1ccccc1,O=P([O-])(C[S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P([O-])([CH-][S@@+](O)Cc1ccccc1)C[S@@+]([O-])Cc1ccccc1,O=P(O)([CH-][S@@+]([O-])Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1,O=P([O-])([CH-][S@@+](O)Cc1ccccc1)[CH-][S@@+](O)Cc1ccccc1	mol37127	O=P(O)(C[S+]([O-])Cc1ccccc1)C[S+]([O-])Cc1ccccc1
3.02999997138977	QSARToolbox	0	-1	O=P(O)(CSCc1ccccc1)CSCc1ccccc1	O=P([O-])(CSCc1ccccc1)CSCc1ccccc1,O=P(O)([CH-]SCc1ccccc1)CSCc1ccccc1	mol37128	O=P(O)(CSCc1ccccc1)CSCc1ccccc1
2.61999988555908	QSARToolbox	0	-1	O=P(O)(CSc1ccccc1)CSc1ccccc1	O=P(O)([CH-]Sc1ccccc1)CSc1ccccc1,O=P([O-])(CSc1ccccc1)CSc1ccccc1	mol37129	O=P(O)(CSc1ccccc1)CSc1ccccc1
1.62000000476837	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(CO[P@@](=O)(O)NS(=O)(=O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(CO[P@@](=O)([O-])NS(=O)(=O)c2ccccc2)cc1,O=[N+]([O-])c1ccc(CO[P@@](=O)(O)[N-]S(=O)(=O)c2ccccc2)cc1	mol37130	O=[N+]([O-])c1ccc(COP(=O)(O)NS(=O)(=O)c2ccccc2)cc1
3.58999991416931	QSARToolbox	0	-1	O=P(O)(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl	mol37131	O=P(O)(Oc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl
2.0	QSARToolbox	0	-1	O=[P@](O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2	O=[P@]([O-])(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2	mol37132	O=P(O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2
2.71000003814697	QSARToolbox	-1	-2	O=[N+]([O-])OC[C@H](CCC[C-](P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-]	O=[N+]([O-])OC[C@H](CCC[C-](P(=O)([O-])O)P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])[O-])P(=O)(O)O)O[N+](=O)[O-],O=[N+]([O-])OC[C@H](CCCC(P(=O)([O-])O)P(=O)([O-])O)O[N+](=O)[O-]	mol37133	O=[N+]([O-])OCC(CCCC(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
3.07999992370605	QSARToolbox	-1	-2	O=[N+]([O-])OCCCC[C-](P(=O)(O)O)P(=O)(O)O,O=[N+]([O-])OCCCCC(P(=O)([O-])O)P(=O)(O)O	O=[N+]([O-])OCCCCC(P(=O)([O-])[O-])P(=O)(O)O,O=[N+]([O-])OCCCCC(P(=O)([O-])O)P(=O)([O-])O,O=[N+]([O-])OCCCC[C-](P(=O)([O-])O)P(=O)(O)O	mol37134	O=[N+]([O-])OCCCCC(P(=O)(O)O)P(=O)(O)O
6.76999998092651	QSARToolbox	-1	-2	O=C(N[C-](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C([N-][C@H](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C@H](Cc1ccccc1)P(=O)([O-])O)c1ccccc1	O=C(N[C-](Cc1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C-](Cc1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C@H](Cc1ccccc1)P(=O)([O-])[O-])c1ccccc1,O=C([N-][C@H](Cc1ccccc1)P(=O)([O-])O)c1ccccc1	mol37135	O=C(NC(Cc1ccccc1)P(=O)(O)O)c1ccccc1
5.92000007629395	QSARToolbox	-3	-4	O=P([O-])(O)C(Cl)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(Cl)(P(=O)([O-])O)P(=O)(O)O	O=P([O-])([O-])C(Cl)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(Cl)(P(=O)([O-])[O-])P(=O)(O)O	mol37136	O=P(O)(O)C(Cl)(P(=O)(O)O)P(=O)(O)O
4.82000017166138	QSARToolbox	-2	-3	O=P([O-])(O)C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1	O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37137	O=P(O)(O)C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1
5.59999990463257	QSARToolbox	-2	-3	O=P([O-])(O)C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1	O=P([O-])([O-])C(F)(F)c1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37137	O=P(O)(O)C(F)(F)c1ccc(C(F)(F)P(=O)(O)O)cc1
5.17999982833862	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1,O=P([O-])(O)C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)[nH+]1	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])[O-])[nH+]1	mol37138	O=P(O)(O)C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1
5.30000019073486	QSARToolbox	-2	-3	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1,O=P([O-])(O)C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)[nH+]1	O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])O)n1,O=P([O-])([O-])C(F)(F)c1cccc(C(F)(F)P(=O)([O-])[O-])[nH+]1	mol37138	O=P(O)(O)C(F)(F)c1cccc(C(F)(F)P(=O)(O)O)n1
5.76999998092651	QSARToolbox	-3	-4	O=P([O-])([O-])C(F)(P(=O)([O-])O)P(=O)(O)O,O=P([O-])(O)C(F)(P(=O)([O-])O)P(=O)([O-])O	O=P([O-])([O-])C(F)(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(F)(P(=O)([O-])[O-])P(=O)(O)O	mol37139	O=P(O)(O)C(F)(P(=O)(O)O)P(=O)(O)O
6.01999998092651	QSARToolbox	-2	-3	O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P(O)(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1	O=P([O-])(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1	mol37140	O=P(O)(O)C(F)c1ccc(C(F)P(=O)(O)O)cc1
6.36999988555908	QSARToolbox	-2	-3	O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)(O)O)cc1,O=P(O)(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1	O=P([O-])(O)[C-](F)c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[C-](F)c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[C@H](F)c1ccc([C@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])[C-](F)c1ccc([C@H](F)P(=O)(O)O)cc1	mol37140	O=P(O)(O)C(F)c1ccc(C(F)P(=O)(O)O)cc1
6.01000022888184	QSARToolbox	-2	-3	O=P([O-])(O)[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])([O-])[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	mol37141	O=P(O)(O)C(F)c1cccc(C(F)P(=O)(O)O)c1
6.36999988555908	QSARToolbox	-2	-3	O=P([O-])(O)[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	O=P([O-])(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])([O-])[C-](F)c1cccc([C@@H](F)P(=O)(O)O)c1,O=P(O)(O)[C-](F)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])[C@H](F)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)[C-](F)c1cccc([C-](F)P(=O)(O)O)c1	mol37141	O=P(O)(O)C(F)c1cccc(C(F)P(=O)(O)O)c1
5.80000019073486	QSARToolbox	-2	-3	O=P(O)(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)(O)O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C-](F)P(=O)(O)O)c1,O=P(O)(O)c1cccc([C-](F)P(=O)([O-])O)c1	O=P(O)(O)c1cccc([C-](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C-](F)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])O)c1	mol37142	O=P(O)(O)c1cccc(C(F)P(=O)(O)O)c1
6.98999977111816	QSARToolbox	-3	-4	O=P(O)(O)c1cccc([C-](F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc([C-](F)P(=O)(O)O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])O)c1,O=P([O-])(O)c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc([C-](F)P(=O)([O-])O)c1,O=P([O-])([O-])c1cccc([C@@H](F)P(=O)([O-])[O-])c1,O=P([O-])(O)c1cccc([C-](F)P(=O)([O-])[O-])c1	mol37142	O=P(O)(O)c1cccc(C(F)P(=O)(O)O)c1
6.44999980926514	QSARToolbox	-1	-2	O=C(N[C@@H](c1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C@@H](c1ccccc1)P(=O)(O)O)c1ccccc1,O=C(N[C-](c1ccccc1)P(=O)(O)O)c1ccccc1	O=C(N[C@@H](c1ccccc1)P(=O)([O-])[O-])c1ccccc1,O=C(N[C-](c1ccccc1)P(=O)([O-])O)c1ccccc1,O=C([N-][C-](c1ccccc1)P(=O)(O)O)c1ccccc1,O=C([N-][C@@H](c1ccccc1)P(=O)([O-])O)c1ccccc1	mol37144	O=C(NC(c1ccccc1)P(=O)(O)O)c1ccccc1
6.46000003814697	QSARToolbox	-3	-4	O=P([O-])(O)[C-](P(=O)([O-])O)P(=O)(O)O,O=P([O-])([O-])[C-](P(=O)(O)O)P(=O)(O)O,O=P([O-])(O)C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])C(P(=O)([O-])O)P(=O)(O)O	O=P([O-])([O-])C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])([O-])[C-](P(=O)([O-])O)P(=O)(O)O,O=P([O-])([O-])C(P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)[C-](P(=O)([O-])O)P(=O)([O-])O	mol37145	O=P(O)(O)C(P(=O)(O)O)P(=O)(O)O
2.26999998092651	QSARToolbox	-1	-2	O=P(O)(O)[C-](Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O	O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)[C-](Sc1ccc(Cl)cc1)P(=O)(O)O,O=P([O-])(O)C(Sc1ccc(Cl)cc1)P(=O)([O-])O	mol37146	O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
1.86000001430511	QSARToolbox	-1	-2	O=P([O-])(O)C1(P(=O)(O)O)Oc2ccccc2O1	O=P([O-])([O-])C1(P(=O)(O)O)Oc2ccccc2O1,O=P([O-])(O)C1(P(=O)([O-])O)Oc2ccccc2O1	mol37147	O=P(O)(O)C1(P(=O)(O)O)Oc2ccccc2O1
1.76999998092651	QSARToolbox	0	-1	O=C1CC[C@@H](P(=O)(O)O)N1	O=C1CC[C@@H](P(=O)([O-])O)N1,O=C1CC[C@@H](P(=O)(O)O)[N-]1,O=C1CC[C-](P(=O)(O)O)N1	mol37148	O=C1CCC(P(=O)(O)O)N1
6.44999980926514	QSARToolbox	-2	-3	C=C([CH-]P(=O)([O-])O)CP(=O)(O)O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])O,C=C(CP(=O)([O-])O)CP(=O)([O-])O,C=C(CP(=O)([O-])[O-])CP(=O)(O)O,C=C([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	C=C([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O,C=C(CP(=O)([O-])[O-])CP(=O)([O-])O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])[O-],C=C([CH-]P(=O)([O-])O)CP(=O)([O-])O,C=C([CH-]P(=O)([O-])[O-])CP(=O)(O)O	mol37149	C=C(CP(=O)(O)O)CP(=O)(O)O
7.44999980926514	QSARToolbox	-2	-3	C=C([CH-]P(=O)([O-])O)CP(=O)(O)O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])O,C=C(CP(=O)([O-])O)CP(=O)([O-])O,C=C(CP(=O)([O-])[O-])CP(=O)(O)O,C=C([CH-]P(=O)(O)O)[CH-]P(=O)(O)O	C=C([CH-]P(=O)([O-])O)[CH-]P(=O)(O)O,C=C(CP(=O)([O-])[O-])CP(=O)([O-])O,C=C([CH-]P(=O)(O)O)CP(=O)([O-])[O-],C=C([CH-]P(=O)([O-])O)CP(=O)([O-])O,C=C([CH-]P(=O)([O-])[O-])CP(=O)(O)O	mol37149	C=C(CP(=O)(O)O)CP(=O)(O)O
11.1300001144409	QSARToolbox	-5	-6	O=P([O-])([O-])[CH-]C(P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])[CH-][C-](P(=O)([O-])O)P(=O)(O)O,O=P(O)(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-]C(P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)CC(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])O,O=P(O)(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])(O)[CH-][C-](P(=O)([O-])[O-])P(=O)(O)O,O=P(O)(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])([O-])CC(P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)[CH-][C-](P(=O)([O-])O)P(=O)([O-])O	O=P([O-])([O-])[CH-][C-](P(=O)([O-])[O-])P(=O)(O)O,O=P([O-])(O)C[C-](P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-]C(P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])(O)[CH-]C(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])CC(P(=O)([O-])[O-])P(=O)([O-])[O-],O=P([O-])([O-])[CH-][C-](P(=O)([O-])O)P(=O)([O-])O,O=P([O-])(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P([O-])([O-])C[C-](P(=O)([O-])[O-])P(=O)([O-])O,O=P(O)(O)[CH-][C-](P(=O)([O-])[O-])P(=O)([O-])[O-]	mol37150	O=P(O)(O)CC(P(=O)(O)O)P(=O)(O)O
5.38000011444092	QSARToolbox	-1	-2	O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P(O)(O)[CH-]CN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])(O)CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1	O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])[O-])CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CC[NH+](CCP(=O)([O-])[O-])CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P(O)(O)[CH-]CN1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])(O)CCN1CCN(CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(=O)([O-])O)CC1,O=P(O)(O)[CH-]CN1CCN(C[CH-]P(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CC[NH+]1CCN(CCP(=O)([O-])O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])(O)[CH-]CN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1,O=P([O-])([O-])CCN1CC[NH+](CCP(=O)([O-])O)CC[NH+](CCP(=O)([O-])O)CC1	mol37151	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1
2.0	QSARToolbox	4	3	O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CC[NH+]1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CC[NH+]1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,OP(O)(=[OH+])CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC1,O=P([O-])(O)CC[NH+]1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CC[NH+](CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CC[NH+](CCP(=O)(O)O)CC[NH+](CCP(=O)(O)O)CC1,O=P(O)(O)CCN1CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CCN(CCP(O)(O)=[OH+])CC1	mol37152	O=P(O)(O)CCN1CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CC1
5.57999992370606	QSARToolbox	0	-1	O=P([O-])(O)CC[NH2+]CCNCCP(=O)(O)O,O=P([O-])(O)CC[NH2+]CC[NH2+]CCP(=O)([O-])O,O=P([O-])([O-])CC[NH2+]CC[NH2+]CCP(=O)(O)O,O=P([O-])(O)CCNCC[NH2+]CCP(=O)(O)O,O=P(O)(O)CCNCCNCCP(=O)(O)O	O=P([O-])([O-])CC[NH2+]CCNCCP(=O)(O)O,O=P(O)(O)[CH-]CNCCNCCP(=O)(O)O,O=P([O-])([O-])CCNCC[NH2+]CCP(=O)(O)O,O=P([O-])(O)CCNCC[NH2+]CCP(=O)([O-])O,O=P([O-])([O-])CC[NH2+]CC[NH2+]CCP(=O)([O-])O,O=P([O-])(O)CCNCCNCCP(=O)(O)O	mol37153	O=P(O)(O)CCNCCNCCP(=O)(O)O
1.94000005722046	QSARToolbox	1	0	O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=[OH+])(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(O)(O)=[OH+])CCP(=O)(c1ccccc1)c1ccccc1	O=P([O-])(O)CN(CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])([O-])C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])(O)C[NH+](CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1,O=P([O-])(O)C[NH+](CC[NH+](CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)([O-])O)CCP(=O)(c1ccccc1)c1ccccc1	mol37154	O=P(O)(O)CN(CCN(CCP(=O)(c1ccccc1)c1ccccc1)CP(=O)(O)O)CCP(=O)(c1ccccc1)c1ccccc1
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12.4899997711182	QSARToolbox	-1	-2	O=P([O-])([O-])C[NH+]1CCCNCCNCCCNCC1,O=P([O-])([O-])CN1CCCNCCNCCC[NH2+]CC1,O=P([O-])([O-])CN1CCC[NH2+]CCNCCCNCC1,O=P(O)(O)[CH-]N1CCCNCCNCCCNCC1,O=P([O-])([O-])CN1CCCNCC[NH2+]CCCNCC1,O=P([O-])(O)CN1CCCNCCNCCCNCC1	O=P([O-])(O)[CH-]N1CCCNCCNCCCNCC1,O=P([O-])([O-])CN1CCCNCCNCCCNCC1	mol37159	O=P(O)(O)CN1CCCNCCNCCCNCC1
2.52999997138977	QSARToolbox	2	1	O=P(O)(O)CN1CCN(CP(=O)(O)O)CC[NH+](CP(O)(O)=[OH+])CC1,O=P([O-])(O)C[NH+]1CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1,O=P(O)(O)CN1CCN(CP(O)(O)=[OH+])CC[NH+](CP(=O)(O)O)CC1,O=P(O)(O)CN1CCN(CP(O)(O)=[OH+])CCN(CP(O)(O)=[OH+])CC1,O=P(O)(O)CN1CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1	O=P([O-])([O-])C[NH+]1CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1,O=P(O)(O)CN1CCN(CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1,O=P([O-])(O)CN1CC[NH+](CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1,O=P([O-])(O)C[NH+]1CC[NH+](CP(=O)([O-])O)CC[NH+](CP(=O)(O)O)CC1,O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(O)(O)=[OH+])CC1,O=P([O-])(O)C[NH+]1CCN(CP(=O)(O)O)CC[NH+](CP(=O)(O)O)CC1	mol37160	O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1
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11.039999961853	QSARToolbox	-3	-4	O=P([O-])(O)[CH-]N1CCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN(CP(=O)(O)O)CCOCC1,O=P(O)(O)[CH-]N1CCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])CN1CCOCC[NH+](CP(=O)([O-])[O-])CCOCC1,O=P([O-])(O)[CH-]N1CCOCCN(CP(=O)([O-])O)CCOCC1	O=P([O-])(O)[CH-]N1CCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])(O)[CH-]N1CCOCCN([CH-]P(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])CN1CCOCCN(CP(=O)([O-])[O-])CCOCC1	mol37162	O=P(O)(O)CN1CCOCCN(CP(=O)(O)O)CCOCC1
10.8699998855591	QSARToolbox	-3	-4	O=P([O-])([O-])CN1CCOCCOCC[NH+](CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCOCCN(CP(=O)(O)O)CCOCC1,O=P(O)(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1	O=P([O-])([O-])[CH-]N1CCOCCOCCN(CP(=O)([O-])O)CCOCC1,O=P([O-])([O-])[CH-]N1CCOCCOCCN([CH-]P(=O)(O)O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN([CH-]P(=O)([O-])O)CCOCC1,O=P([O-])(O)[CH-]N1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1,O=P([O-])([O-])CN1CCOCCOCCN(CP(=O)([O-])[O-])CCOCC1	mol37163	O=P(O)(O)CN1CCOCCOCCN(CP(=O)(O)O)CCOCC1
6.59999990463257	QSARToolbox	-1	-2	O=C([N-]CP(=O)(O)O)c1ccccc1,O=C(N[CH-]P(=O)(O)O)c1ccccc1,O=C(NCP(=O)([O-])O)c1ccccc1	O=C([N-][CH-]P(=O)(O)O)c1ccccc1,O=C(N[CH-]P(=O)([O-])O)c1ccccc1,O=C([N-]CP(=O)([O-])O)c1ccccc1,O=C(NCP(=O)([O-])[O-])c1ccccc1	mol37164	O=C(NCP(=O)(O)O)c1ccccc1
1.5	QSARToolbox	-1	-2	O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O	O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)([O-])O,O=P(O)(O)[CH-]c1cc([CH-]P(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)([O-])O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])([O-])Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)([O-])O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)([O-])O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)([O-])O)cc1CP(=O)(O)O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c([CH-]P(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O,O=P([O-])(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)([O-])O,O=P(O)(O)[CH-]c1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1[CH-]P(=O)(O)O	mol37165	O=P(O)(O)Cc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1CP(=O)(O)O
2.0	QSARToolbox	0	-1	O=P(O)(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2	O=P([O-])(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2,O=P(O)(O)[CH-]c1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2	mol37166	O=P(O)(O)Cc1cc2c(cc1CP(=O)(O)O)OCCOCCOc1cc(CP(=O)(O)O)c(CP(=O)(O)O)cc1OCCOCCO2
5.26999998092651	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1	O=P([O-])([O-])[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37167	O=P(O)(O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
6.63000011444092	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1	O=P([O-])([O-])[CH-]c1ccc(C(F)(F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc(C(F)(F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc(C(F)(F)P(=O)([O-])O)cc1	mol37167	O=P(O)(O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
6.30000019073486	QSARToolbox	-2	-3	O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P(O)(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])O)cc1	O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1	mol37168	O=P(O)(O)Cc1ccc(C(F)P(=O)(O)O)cc1
7.71999979019165	QSARToolbox	-3	-4	O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P(O)(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])(O)Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P(O)(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1	O=P([O-])(O)[CH-]c1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])(O)[CH-]c1ccc([C-](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C@@H](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[CH-]c1ccc([C-](F)P(=O)(O)O)cc1,O=P([O-])(O)Cc1ccc([C-](F)P(=O)([O-])[O-])cc1,O=P(O)(O)[CH-]c1ccc([C-](F)P(=O)([O-])[O-])cc1,O=P([O-])([O-])[CH-]c1ccc([C@@H](F)P(=O)([O-])O)cc1,O=P([O-])([O-])Cc1ccc([C-](F)P(=O)([O-])O)cc1	mol37168	O=P(O)(O)Cc1ccc(C(F)P(=O)(O)O)cc1
5.03999996185303	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P(O)(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P([O-])([O-])[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)([O-])O)c1	mol37169	O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1
5.84000015258789	QSARToolbox	-2	-3	O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P(O)(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P(O)(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)Cc1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P([O-])([O-])[CH-]c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(C(F)(F)P(=O)([O-])O)c1	mol37169	O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1
6.46999979019165	QSARToolbox	-2	-3	O=P(O)(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])(O)Cc1cccc(P(=O)([O-])O)c1,O=P(O)(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P([O-])(O)[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])([O-])Cc1cccc(P(=O)(O)O)c1	O=P([O-])(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])O)c1	mol37170	O=P(O)(O)Cc1cccc(P(=O)(O)O)c1
7.6100001335144	QSARToolbox	-3	-4	O=P([O-])(O)Cc1cccc(P(=O)([O-])[O-])c1,O=P(O)(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)(O)O)c1,O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])O)c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])O)c1	O=P([O-])(O)[CH-]c1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])Cc1cccc(P(=O)([O-])[O-])c1,O=P([O-])([O-])[CH-]c1cccc(P(=O)([O-])O)c1	mol37170	O=P(O)(O)Cc1cccc(P(=O)(O)O)c1
2.91000008583069	QSARToolbox	0	-1	O=P(O)(O)NCCc1ccccc1	O=P([O-])(O)NCCc1ccccc1,O=P(O)(O)[N-]CCc1ccccc1	mol37171	O=P(O)(O)NCCc1ccccc1
8.84000015258789	QSARToolbox	-1	-2	O=P(O)(O)[N-]Cc1ccccc1,O=P([O-])(O)NCc1ccccc1	O=P([O-])([O-])NCc1ccccc1,O=P([O-])(O)[N-]Cc1ccccc1	mol37172	O=P(O)(O)NCc1ccccc1
4.0	QSARToolbox	-1	-2	O=C(OP(=O)([O-])O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(OP(=O)([O-])[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol37173	O=C(OP(=O)(O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.30000019073486	QSARToolbox	-1	-2	O=C(OP(=O)([O-])O)c1ccc([N+](=O)[O-])cc1	O=C(OP(=O)([O-])[O-])c1ccc([N+](=O)[O-])cc1	mol37174	O=C(OP(=O)(O)O)c1ccc([N+](=O)[O-])cc1
2.03999996185303	QSARToolbox	0	-1	O=P(O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl	O=P([O-])(O)OCCOc1cc(Cl)c(Cl)cc1Cl	mol37175	O=P(O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl
6.19999980926514	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(COP(=O)([O-])O)c1	O=[N+]([O-])c1cccc(COP(=O)([O-])[O-])c1	mol37176	O=[N+]([O-])c1cccc(COP(=O)(O)O)c1
5.90999984741211	QSARToolbox	-4	-5	O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)CCC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])CCC[C@H]1OP(=O)(O)O	O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])CCC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CCC[C@@H](OP(=O)([O-])[O-])C1OP(=O)([O-])O	mol37177	O=P(O)(O)OC1[C@H](OP(=O)(O)O)CCC[C@H]1OP(=O)(O)O
1.94000005722046	QSARToolbox	-2	-3	O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)([O-])O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1	mol37178	O=P(O)(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
1.55999994277954	QSARToolbox	-1	-2	O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1	mol37179	O=P(O)(O)O[C@@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
5.1399998664856	QSARToolbox	-2	-3	O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1CNC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)(O)O)C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)(O)O)CNC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O	O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1CNC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)C[NH2+]C[C@H]1OP(=O)([O-])O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1C[NH2+]C[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])C[NH2+]C[C@H]1OP(=O)(O)O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)CNC[C@H]1OP(=O)(O)O	mol37180	O=P(O)(O)OC1[C@H](OP(=O)(O)O)CNC[C@H]1OP(=O)(O)O
5.57000017166138	QSARToolbox	-3	-4	O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)(O)O)C1OP(=O)([O-])O,O=P([O-])(O)OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])O)C1OP(=O)(O)O	O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])O)C1OP(=O)([O-])O,O=P([O-])([O-])OC1[C@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1COC[C@@H](OP(=O)([O-])[O-])C1OP(=O)(O)O	mol37181	O=P(O)(O)OC1[C@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
5.44000005722046	QSARToolbox	-3	-4	O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)(O)O,O=P([O-])(O)O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])COC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])O)COC[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])O)[C@@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1COC[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)(O)O	mol37182	O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)COC[C@H]1OP(=O)(O)O
1.62000000476837	QSARToolbox	-2	-3	O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O	O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)([O-])O)CC[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@@H]1CC[C@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@H]1OP(=O)([O-])O	mol37183	O=P(O)(O)O[C@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
1.66999995708466	QSARToolbox	-2	-3	O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1,O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O	O=P([O-])(O)O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)([O-])O)C[C@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)C[C@H]1OP(=O)([O-])O,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)([O-])O)[C@H](OP(=O)(O)O)C1,O=P([O-])([O-])O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)([O-])O)C1,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)([O-])O)CC[C@@H]1OP(=O)(O)O,O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)(O)O)CC[C@@H]1OP(=O)([O-])O	mol37184	O=P(O)(O)O[C@H]1CC[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
4.67000007629395	QSARToolbox	0	-1	O=P([O-])(O)Oc1ccccc1-c1[nH]cc[nH+]1,O=P(O)(O)Oc1ccccc1-c1ncc[nH]1	O=P(O)(O)Oc1ccccc1-c1ncc[n-]1,O=P([O-])(O)Oc1ccccc1-c1ncc[nH]1,O=P([O-])([O-])Oc1ccccc1-c1[nH]cc[nH+]1	mol37185	O=P(O)(O)Oc1ccccc1-c1ncc[nH]1
1.67999994754791	QSARToolbox	0	-1	O=P(O)(O)[C@@H]1CCCC[C@H]1P(=O)(O)O	O=P([O-])(O)[C@@H]1CCCC[C@H]1P(=O)(O)O,O=P(O)(O)[C-]1CCCC[C@H]1P(=O)(O)O	mol37186	O=P(O)(O)[C@@H]1CCCC[C@H]1P(=O)(O)O
2.39000010490417	QSARToolbox	0	-1	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2	O=P([O-])(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2	mol37187	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
2.26999998092651	QSARToolbox	0	-1	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2	O=P([O-])(O)c1ccc2c(c1)OCCOCCOCCOCCO2	mol37188	O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2
7.15000009536743	QSARToolbox	-1	-2	O=P([O-])(O)c1ccc2c(c1)OCO2	O=P([O-])([O-])c1ccc2c(c1)OCO2	mol28967	O=P(O)(O)c1ccc2c(c1)OCO2
7.15	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc2c(c1)OCO2	O=P([O-])([O-])c1ccc2c(c1)OCO2	mol28967	O=P(O)(O)c1ccc2c(c1)OCO2
5.15999984741211	QSARToolbox	-2	-3	O=P([O-])([O-])c1cccc(C(F)(F)P(=O)(O)O)c1,O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])O)c1,O=P(O)(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1	O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])O)c1	mol37189	O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
6.90000009536743	QSARToolbox	-3	-4	O=P([O-])(O)c1cccc(C(F)(F)P(=O)([O-])[O-])c1,O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])O)c1	O=P([O-])([O-])c1cccc(C(F)(F)P(=O)([O-])[O-])c1	mol37189	O=P(O)(O)c1cccc(C(F)(F)P(=O)(O)O)c1
3.14000010490417	QSARToolbox	-1	-2	O=P([O-])(O)c1cccc(P(=O)([O-])O)[nH+]1,O=P([O-])(O)c1cccc(P(=O)(O)O)n1,O=P([O-])([O-])c1cccc(P(=O)(O)O)[nH+]1	O=P([O-])([O-])c1cccc(P(=O)([O-])O)[nH+]1,O=P([O-])(O)c1cccc(P(=O)([O-])O)n1,O=P([O-])([O-])c1cccc(P(=O)(O)O)n1	mol37190	O=P(O)(O)c1cccc(P(=O)(O)O)n1
2.05999994277954	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O	mol37191	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOCCOc1ccccc1P(=O)(O)O
2.63000011444092	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O	mol37192	O=P(O)(O)c1ccccc1OCCOCCOCCOCCOc1ccccc1P(=O)(O)O
2.6800000667572	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O	mol37193	O=P(O)(O)c1ccccc1OCCOCCOCCOc1ccccc1P(=O)(O)O
2.97000002861023	QSARToolbox	0	-1	O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O	O=P([O-])(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O	mol37194	O=P(O)(O)c1ccccc1OCCOCCOc1ccccc1P(=O)(O)O
2.55999994277954	QSARToolbox	0	-1	O=[P@]1(O)CS[C@H](c2ccccc2)SC1	O=[P@]1([O-])CS[C@H](c2ccccc2)SC1,O=[P@@]1(O)[CH-]S[C@@H](c2ccccc2)SC1	mol37195	O=P1(O)CSC(c2ccccc2)SC1
6.82000017166138	QSARToolbox	0	-1	O=S(=O)(O)CCCCN1CCOCC1,O=S(=O)([O-])CCCC[NH+]1CCOCC1	O=S(=O)([O-])CCCCN1CCOCC1	mol37196	O=S(=O)(O)CCCCN1CCOCC1
7.17000007629395	QSARToolbox	0	-1	O=S(=O)(O)CCN=Cc1ccc[nH]1,O=S(=O)([O-])CC[NH+]=Cc1ccc[nH]1	O=S(=O)(O)CCN=Cc1ccc[n-]1,O=S(=O)([O-])CCN=Cc1ccc[nH]1	mol37197	O=S(=O)(O)CCN=Cc1ccc[nH]1
8.64000034332275	QSARToolbox	0	-1	O=S(=O)(O)CCN=Cc1ccc[nH]1,O=S(=O)([O-])CC[NH+]=Cc1ccc[nH]1	O=S(=O)(O)CCN=Cc1ccc[n-]1,O=S(=O)([O-])CCN=Cc1ccc[nH]1	mol37197	O=S(=O)(O)CCN=Cc1ccc[nH]1
9.38000011444092	QSARToolbox	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.55000019073486	QSARToolbox	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.465	AttenGpKa training set	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
9.3	AttenGpKa training set	0	-1	O=S(=O)(O)CCNC1CCCCC1,O=S(=O)([O-])CC[NH2+]C1CCCCC1	O=S(=O)([O-])CCNC1CCCCC1	mol24407	O=S(=O)(O)CCNC1CCCCC1
8.46000003814697	QSARToolbox	0	-1	O=S(=O)(O)CCNCc1ccccc1,O=S(=O)([O-])CC[NH2+]Cc1ccccc1	O=S(=O)([O-])CCNCc1ccccc1	mol37198	O=S(=O)(O)CCNCc1ccccc1
6.55000019073486	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]C1CCCCC1,O=S(=O)(O)CNC1CCCCC1	O=S(=O)([O-])CNC1CCCCC1	mol37199	O=S(=O)(O)CNC1CCCCC1
5.01999998092651	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+][C@H]1CCCC[C@H]1Cl,O=S(=O)(O)CN[C@H]1CCCC[C@H]1Cl	O=S(=O)([O-])CN[C@H]1CCCC[C@H]1Cl	mol37200	O=S(=O)(O)CN[C@H]1CCCC[C@H]1Cl
0.239999994635582	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]c1ccc(Br)cc1,O=S(=O)(O)CNc1ccc(Br)cc1	O=S(=O)([O-])CNc1ccc(Br)cc1	mol37201	O=S(=O)(O)CNc1ccc(Br)cc1
0.259999990463257	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]c1ccc(Cl)cc1,O=S(=O)(O)CNc1ccc(Cl)cc1	O=S(=O)([O-])CNc1ccc(Cl)cc1	mol37202	O=S(=O)(O)CNc1ccc(Cl)cc1
9.5	QSARToolbox	-3	-4	O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3[nH+]c(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1	O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)=CC1,O=S(=O)([O-])[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1	mol37203	O=S(=O)(O)[C]1C=CC(c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)=CC1
11.6700000762939	QSARToolbox	-2	-3	O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)O)cc1,O=C(NCc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1,O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=[SH+])NCc1ccc(S(=O)(=O)[O-])cc1	O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)O)cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1,O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1	mol37204	O=C(NCc1ccc(S(=O)(=O)O)cc1)C(=S)NCc1ccc(S(=O)(=O)O)cc1
9.80000019073486	QSARToolbox	-4	-5	O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1	O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[n-]5)C=C4)C=C3)cc1	mol37205	O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
8.57999992370606	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1N=C1CCCN1,O=S(=O)([O-])c1ccccc1[NH+]=C1CCCN1	O=S(=O)([O-])c1ccccc1N=C1CCCN1,O=S(=O)(O)c1ccccc1N=C1CCC[N-]1	mol37206	O=S(=O)(O)c1ccccc1N=C1CCCN1
2.8199999332428	QSARToolbox	0	-1	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1Cl	O=[N+]([O-])c1cc([As](=O)([O-])O)ccc1Cl	mol37207	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1Cl
7.86999988555908	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc([As](=O)([O-])O)c2ccccc12	O=[N+]([O-])c1ccc([As](=O)([O-])[O-])c2ccccc12	mol37208	O=[N+]([O-])c1ccc([As](=O)(O)O)c2ccccc12
3.90000009536743	QSARToolbox	2	1	OB(O)c1cc[nH+]c(-c2cc(B(O)O)cc[nH+]2)c1	[O-]B(O)c1cc[nH+]c(-c2cc(B(O)O)cc[nH+]2)c1,OB(O)c1ccnc(-c2cc(B(O)O)cc[nH+]2)c1	mol37210	OB(O)c1ccnc(-c2cc(B(O)O)ccn2)c1
7.0	QSARToolbox	1	0	OB(O)c1cc[nH+]c(-c2ccccn2)c1,[O-]B(O)c1cc[nH+]c(-c2cccc[nH+]2)c1,OB(O)c1ccnc(-c2cccc[nH+]2)c1	[O-]B([O-])c1cc[nH+]c(-c2cccc[nH+]2)c1,[O-]B(O)c1ccnc(-c2cccc[nH+]2)c1,OB(O)c1ccnc(-c2ccccn2)c1,[O-]B(O)c1cc[nH+]c(-c2ccccn2)c1	mol37211	OB(O)c1ccnc(-c2ccccn2)c1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-]	O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C(O)[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)[O-],O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H]([O-])C(=O)O,O=C(O)[C-](O)CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)[O-])NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O,O=C([O-])[C@H](CCN1CC[C@H]1C(=O)O)[NH2+]CC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-],O=C([O-])[C@H](CCN1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)O,O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)[O-]	mol37212	O=C(O)[C@H](CCN1CC[C@H]1C(=O)O)NCC[C@H](O)C(=O)O
3.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O	O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H]([O-])[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H]([O-])C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C-](O)CCN[C@H](C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H]([O-])CN1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1C[C@@H](O)[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1C[C@@H](O)[C@H]1C(=O)[O-]	mol37213	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC(O)[C@H]1C(=O)O
0.829999983310699	QSARToolbox	5	4	O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C(O)C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4nc(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CC(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol37214	O=C([O-])C[n+]1ccc(-c2c3nc(c(-c4cc[n+](CC(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CC(=O)[O-])cc4)c4nc(c(-c5cc[n+](CC(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
1.00999999046326	QSARToolbox	4	3	O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)(O)CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3[nH+]c(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1,O=S(=O)(O)CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1,O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)O)cc4)c4[nH+]c(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol37216	O=S(=O)([O-])CC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4cc[n+](CCS(=O)(=O)[O-])cc4)c4nc(c(-c5cc[n+](CCS(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
10.8299999237061	QSARToolbox	1	0	CC[C@@H](C)[NH+]1CCCCC1	CC[C@@H](C)N1CCCCC1	mol24527	CCC(C)N1CCCCC1
11.07	AttenGpKa training set	1	0	CC[C@@H](C)[NH+]1CCCCC1	CC[C@@H](C)N1CCCCC1	mol24527	CCC(C)N1CCCCC1
6.15000009536743	QSARToolbox	0	-1	C[C@@H](C(=O)[O-])[NH+](CCCl)CCCl,C[C@@H](C(=O)O)N(CCCl)CCCl	C[C@@H](C(=O)[O-])N(CCCl)CCCl	mol37217	CC(C(=O)O)N(CCCl)CCCl
3.51999998092651	QSARToolbox	0	-1	C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],C[C@@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37218	CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
3.54999995231628	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37219	CC(C)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
3.61999988555908	QSARToolbox	-1	-2	O=C(O)C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-],O=C([O-])C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol37220	O=C(O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
2.07999992370605	QSARToolbox	1	0	O=C(O)[C@H](CC(O)=[OH+])NCCO,O=C(O)C[C@H](NCC[OH2+])C(=O)O,O=C(O)C[C@H](NCCO)C(O)=[OH+],O=C(O)C[C@H]([NH2+]CCO)C(=O)O	O=C(O)C[C@H]([NH2+]CCO)C(=O)[O-],O=C([O-])C[C@H]([NH2+]CCO)C(=O)O,O=C(O)C[C@H](NCCO)C(=O)O	mol37221	O=C(O)CC(NCCO)C(=O)O
3.60999989509583	QSARToolbox	-1	-2	O=C([O-])C[C@H]([NH2+]S(=O)(=O)c1ccccc1)C(=O)[O-],O=C(O)C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H]([N-]S(=O)(=O)c1ccccc1)C(=O)[O-]	mol37222	O=C(O)CC(NS(=O)(=O)c1ccccc1)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37223	O=C(O)CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
6.30000019073486	QSARToolbox	1	0	COC(=O)[C@@H]([NH3+])C(C)(C)S,COC(=[OH+])[C@@H]([NH3+])C(C)(C)[S-],COC(=[OH+])[C@@H](N)C(C)(C)S	COC(=[OH+])[C@@H](N)C(C)(C)[S-],COC(=O)[C@@H]([NH3+])C(C)(C)[S-],COC(=O)[C@@H](N)C(C)(C)S	mol37225	COC(=O)C(N)C(C)(C)S
8.47999954223633	QSARToolbox	0	-1	CSC(C)(C)[C@H](N)C(=O)O,CSC(C)(C)[C@H]([NH3+])C(=O)[O-]	CSC(C)(C)[C@H](N)C(=O)[O-]	mol37226	CSC(C)(C)C(N)C(=O)O
8.97000026702881	QSARToolbox	0	-1	COC[C@@H]([NH3+])C(=O)[O-],COC[C@@H](N)C(=O)O	COC[C@@H](N)C(=O)[O-]	mol29304	COCC(N)C(=O)O
9.18	AttenGpKa training set	0	-1	COC[C@@H]([NH3+])C(=O)[O-],COC[C@@H](N)C(=O)O	COC[C@@H](N)C(=O)[O-]	mol29304	COCC(N)C(=O)O
3.54999995231628	QSARToolbox	0	-1	CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	CC(C)[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-],CC(C)[C@H]([N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O	mol37227	CC(C)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
-1.48000001907349	QSARToolbox	1	0	C[S@@+]([O-])c1cncc[nH+]1,C[S@@+]([O-])c1c[nH+]ccn1	C[S@@+]([O-])c1cnccn1	mol6780	C[S+]([O-])c1cnccn1
0.219999998807907	QSARToolbox	1	0	C[S@+]([O-])c1cc[nH+]nc1,C[S@+]([O-])c1ccn[nH+]c1	C[S@+]([O-])c1ccnnc1	mol6973	C[S+]([O-])c1ccnnc1
0.509999990463257	QSARToolbox	1	0	O=[N+]([O-])c1cnc(Cc2ccccc2)[nH+]c1	O=[N+]([O-])c1cnc(Cc2ccccc2)nc1	mol7136	O=[N+]([O-])c1cnc(Cc2ccccc2)nc1
1.35000002384186	QSARToolbox	1	0	CCCCOc1nccc[nH+]1	CCCCOc1ncccn1	mol7179	CCCCOc1ncccn1
7.3899998664856	QSARToolbox	1	0	CCCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1,CCCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1,CCCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1,CCCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1	CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	mol37228	CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
-6.71000003814697	QSARToolbox	2	1	Oc1cc(O)[nH+]c(S)[nH+]1	Oc1cc(O)[nH+]c(S)n1	mol7379	Oc1cc(O)nc(S)n1
-4.3899998664856	QSARToolbox	2	1	Oc1cc(O)[nH+]c(S)[nH+]1	Oc1cc(O)[nH+]c(S)n1	mol7379	Oc1cc(O)nc(S)n1
3.70000004768372	QSARToolbox	0	-1	[O-]c1cc(O)[nH+]c(S)n1,Oc1cc(O)nc(S)n1	[O-]c1cc(O)nc(S)n1,Oc1cc(O)nc([S-])n1	mol7379	Oc1cc(O)nc(S)n1
-7.19999980926514	QSARToolbox	2	1	Sc1cc(S)[nH+]c[nH+]1	Sc1cc(S)[nH+]cn1	mol7388	Sc1cc(S)ncn1
-2.29999995231628	QSARToolbox	2	1	Sc1cc(S)[nH+]c[nH+]1	Sc1cc(S)[nH+]cn1	mol7388	Sc1cc(S)ncn1
3.59999990463257	QSARToolbox	0	-1	[S-]c1cc(S)[nH+]cn1,Sc1cc(S)ncn1	[S-]c1cc(S)ncn1	mol7388	Sc1cc(S)ncn1
1.75	QSARToolbox	1	0	CCOc1ncc(CO)c[nH+]1,CCOc1ncc(C[OH2+])cn1	CCOc1ncc(CO)cn1	mol37229	CCOc1ncc(CO)cn1
0.419999986886978	QSARToolbox	1	0	C[S@+]([O-])c1cnc[nH+]c1	C[S@+]([O-])c1cncnc1	mol7507	C[S+]([O-])c1cncnc1
0.97000002861023	QSARToolbox	1	0	CS(=O)(=O)c1cnc[nH+]c1	CS(=O)(=O)c1cncnc1	mol7508	CS(=O)(=O)c1cncnc1
0.899999976158142	QSARToolbox	1	0	C[S@+]([O-])c1[nH+]ccc2ccccc12	C[S@+]([O-])c1nccc2ccccc12	mol7714	C[S+]([O-])c1nccc2ccccc12
3.3199999332428	QSARToolbox	0	-1	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c21,Cn1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c21	mol37230	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21
7.96000003814697	QSARToolbox	-1	-2	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c21,Cn1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c21	Cn1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c21	mol37230	Cn1ccc2c(S(=O)(=O)O)cc(Br)c(O)c21
4.11999988555908	QSARToolbox	1	0	CC(C)(C)c1ncc2ccccc2[nH+]1,CC(C)(C)c1nc2ccccc2c[nH+]1	CC(C)(C)c1ncc2ccccc2n1	mol7842	CC(C)(C)c1ncc2ccccc2n1
4.17	AttenGpKa training set	1	0	CC(C)(C)c1ncc2ccccc2[nH+]1,CC(C)(C)c1nc2ccccc2c[nH+]1	CC(C)(C)c1ncc2ccccc2n1	mol7842	CC(C)(C)c1ncc2ccccc2n1
1.78999996185303	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
4.15999984741211	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
4.2	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)nc(C(N)=O)c2c1,Cc1ccc2nc(C)[nH+]c(C(N)=O)c2c1	Cc1ccc2nc(C)nc(C(N)=O)c2c1	mol7851	Cc1ccc2nc(C)nc(C(N)=O)c2c1
3.40000009536743	QSARToolbox	0	-1	O=C([O-])c1[nH+]cnc2ccccc12,O=C([O-])c1nc[nH+]c2ccccc12,O=C(O)c1ncnc2ccccc12	O=C([O-])c1ncnc2ccccc12	mol7855	O=C(O)c1ncnc2ccccc12
3.4	AttenGpKa training set	0	-1	O=C([O-])c1[nH+]cnc2ccccc12,O=C([O-])c1nc[nH+]c2ccccc12,O=C(O)c1ncnc2ccccc12	O=C([O-])c1ncnc2ccccc12	mol7855	O=C(O)c1ncnc2ccccc12
1.80999994277954	QSARToolbox	1	0	ClCc1ncc2ccccc2[nH+]1,ClCc1nc2ccccc2c[nH+]1	ClCc1ncc2ccccc2n1	mol7861	ClCc1ncc2ccccc2n1
9.52999973297119	QSARToolbox	1	0	CNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,CNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,CNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,C[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	mol37231	CNC[C@H](O)C(O)C(O)C(O)CO
8.46000003814697	QSARToolbox	2	1	[NH3+]CCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])C[OH2+],NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H]([OH2+])CO,[NH3+]CCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NCCC[NH2+]C[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCC[NH2+]C[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,[NH3+]CCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)C[OH2+],NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)C[OH2+],[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H]([OH2+])CO	NCCC[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO,NCCCNC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCCNC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NCCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],[NH3+]CCCNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	mol37232	NCCCNC[C@H](O)C(O)C(O)C(O)CO
6.3899998664856	QSARToolbox	2	1	[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])C[OH2+],NCC[NH2+]C[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H]([OH2+])CO,[NH3+]CC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)C[OH2+],[NH3+]CCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H]([OH2+])[C@H](O)CO	NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C[OH2+],NCC[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H]([OH2+])[C@H](O)CO,NCCNC[C@H](O)[C@H]([OH2+])[C@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@H](O)[C@H](O)[C@H]([OH2+])CO,NCCNC[C@H]([OH2+])[C@H](O)[C@H](O)[C@H](O)CO	mol37233	NCCNC[C@H](O)C(O)C(O)C(O)CO
8.52000045776367	QSARToolbox	2	1	[NH3+]CCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)C[OH2+],NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])C[OH2+],[NH3+]CCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)C[OH2+],NCCCNC[C@@H]([OH2+])[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+]	NCCCNC[C@@H](O)[C@H](O)[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCCNC[C@@H]([OH2+])[C@H](O)[C@H](O)[C@@H](O)CO,NCCC[NH2+]C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCCNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C[OH2+]	mol37234	NCCCNC[C@@H](O)C(O)C(O)C(O)CO
6.59000015258789	QSARToolbox	2	1	[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])C[OH2+],NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)C[OH2+],NCC[NH2+]C[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCC[NH2+]C[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H]([OH2+])[C@@H](O)CO,[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H]([OH2+])CO,[NH3+]CC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H]([OH2+])CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,[NH3+]CCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO	NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[OH2+],[NH3+]CCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])CO,NCCNC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)CO,NCCNC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)CO,NCCNC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)CO,NCC[NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37235	NCCNC[C@@H](O)C(O)C(O)C(O)CO
2.11999988555908	QSARToolbox	1	0	C[C@H](C[C@@H](N)C(=O)O)C(O)=[OH+],C[C@H](C[C@@H](N)C(O)=[OH+])C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)O)C(=O)O	C[C@H](C[C@@H](N)C(=O)O)C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)O,C[C@H](C[C@@H]([NH3+])C(=O)O)C(=O)[O-]	mol37236	C[C@H](C[C@@H](N)C(=O)O)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	N[C@H](C[C-](O)C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)O)C(=O)[O-],N[C@H](C[C@@H]([O-])C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)[O-])C(=O)O,[NH3+][C@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]	N[C@H](C[C-]([O-])C(=O)O)C(=O)O,N[C@H](C[C@@H](O)C(=O)[O-])C(=O)[O-],N[C@H](C[C@@H]([O-])C(=O)[O-])C(=O)O,N[C@H](C[C@@H]([O-])C(=O)O)C(=O)[O-],N[C@H](C[C-](O)C(=O)O)C(=O)[O-],N[C@H](C[C-](O)C(=O)[O-])C(=O)O	mol37237	N[C@H](C[C@@H](O)C(=O)O)C(=O)O
9.39999961853027	QSARToolbox	-1	-2	C[C@@H](C[C@@H](N)C(=O)[O-])C(=O)O,C[C@@H](C[C@@H](N)C(=O)O)C(=O)[O-],C[C@@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	C[C@@H](C[C@@H](N)C(=O)[O-])C(=O)[O-]	mol37238	C[C@@H](C[C@@H](N)C(=O)O)C(=O)O
1.70000004768372	QSARToolbox	1	0	CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(O)=[OH+],CC(C)C[C@]([OH2+])(C[C@H](N)C(=O)O)C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(O)=[OH+])C(=O)O	CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)O)C(=O)[O-],CC(C)C[C@](O)(C[C@H]([NH3+])C(=O)[O-])C(=O)O,CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(=O)O	mol37239	CC(C)C[C@](O)(C[C@H](N)C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CC/C=C/CC1=N[C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)O)N12,CC/C=C/CC1=[NH+][C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12,CC/C=C/CC1=[NH+][C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)O)N12	CC/C=C/CC1=N[C@@H](C(=O)O)[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12,CC/C=C/CC1=N[C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)O)N12,CC/C=C/CC1=[NH+][C@@H](C(=O)[O-])[C@@H]2SC(C)(C)[C@H](C(=O)[O-])N12	mol37240	CC/C=C/CC1=NC(C(=O)O)C2SC(C)(C)[C@H](C(=O)O)N12
3.24000000953674	QSARToolbox	-1	-2	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
1.48000001907349	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)O	mol37241	O=C(O)[C@@H](Br)[C@H](Br)C(=O)O
3.57999992370605	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1	O=C(O)[C-](c1ccccc1)[C@H](C(=O)O)c1ccccc1,O=C([O-])[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1	mol37242	O=C(O)[C@H](c1ccccc1)[C@H](C(=O)O)c1ccccc1
3.29999995231628	QSARToolbox	0	-1	CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(O)=[OH+])C(C)(C)[S-],CCC=CCc1nc(C(O)=[OH+])cn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-]	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
6.40000009536743	QSARToolbox	-1	-2	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-]	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)[S-],CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)[S-],CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
2.0	QSARToolbox	1	0	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@@H](C(O)=[OH+])C(C)(C)[S-]	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S,CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)[S-],CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)[S-]	mol37244	CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S
2.11999988555908	QSARToolbox	0	-1	C[C@H](C(=O)[O-])[S+](O)[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C@H](C)C(=O)O,C[C@H](C(=O)O)[S+]([O-])[C@H](C)C(=O)O	C[C@H](C(=O)[O-])[S+]([O-])[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C-](C)C(=O)O,C[C-](C(=O)O)[S+]([O-])[C@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C@H](C)C(=O)[O-],C[C@H](C(=O)[O-])[S+](O)[C@H](C)C(=O)[O-],C[C-](C(=O)[O-])[S+](O)[C@H](C)C(=O)O	mol37245	C[C@H](C(=O)O)[S+]([O-])[C@H](C)C(=O)O
3.92000007629395	QSARToolbox	-1	-2	C[C@H](C(=O)[O-])[C@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@H](C)C(=O)[O-]	mol37246	C[C@H](C(=O)O)[C@H](C)C(=O)O
8.3100004196167	QSARToolbox	1	0	C[C@H](CC(C#[NH+])(c1ccccc1)c1ccccc1)N(C)C,C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+](C)C	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	mol37247	C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
6.73000001907349	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1	mol37248	CCC(=O)C(C[C@@H](C)N1CCOCC1)(c1ccccc1)c1ccccc1
3.79999995231628	QSARToolbox	0	-1	C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](C[C-](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H]([O-])C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37249	C[C@H](CC(O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
7.96000003814697	QSARToolbox	0	-1	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)O,CC[C@@H](C)[C@@H](NC(=O)C[NH3+])C(=O)[O-]	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)[O-],CC[C@@H](C)[C@@H]([N-]C(=O)CN)C(=O)O	mol37250	CC[C@@H](C)[C@@H](NC(=O)CN)C(=O)O
11.0	QSARToolbox	0	-1	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37251	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
11.1000003814697	QSARToolbox	0	-1	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C	mol37252	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
7.90000009536743	QSARToolbox	1	0	C[C@H]([C@H](C)N(C)C)S(=O)(=[OH+])c1ccccc1,C[C@H]([C@H](C)[NH+](C)C)S(=O)(=O)c1ccccc1	C[C@H]([C@H](C)N(C)C)S(=O)(=O)c1ccccc1	mol37253	C[C@H]([C@H](C)N(C)C)S(=O)(=O)c1ccccc1
10.0200004577637	QSARToolbox	1	0	C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C	C[C@@H]([C@@H](O)c1ccccc1)N(C)C	mol24284	C[C@@H]([C@@H](O)c1ccccc1)N(C)C
7.5	QSARToolbox	0	-1	C[C@@H](C(=O)c1ccc([O-])cc1)[NH+](C)Cc1ccccc1,C[C@@H](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1	C[C-](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1,C[C@@H](C(=O)c1ccc([O-])cc1)N(C)Cc1ccccc1	mol37254	C[C@@H](C(=O)c1ccc(O)cc1)N(C)Cc1ccccc1
3.29999995231628	QSARToolbox	0	-1	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,C[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,C[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O	mol37255	C[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
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7.80999994277954	QSARToolbox	3	2	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C,CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCC[NH+](C)C)C(=O)[C@H](C)[NH3+])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C	mol37258	CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
8.02999973297119	QSARToolbox	1	0	COC(=O)CNC(=[OH+])[C@H](C)N,COC(=O)CNC(=O)[C@H](C)[NH3+],COC(=[OH+])CNC(=O)[C@H](C)N	COC(=O)CNC(=O)[C@H](C)N	mol37259	COC(=O)CNC(=O)[C@H](C)N
4.78000020980835	QSARToolbox	1	0	C[C@H](N)C(=O)NCCC(O)=[OH+],C[C@H]([NH3+])C(=O)NCCC(=O)O,C[C@H](N)C(=[OH+])NCCC(=O)O	C[C@H]([NH3+])C(=O)NCCC(=O)[O-],C[C@H](N)C(=O)NCCC(=O)O	mol37260	C[C@H](N)C(=O)NCCC(=O)O
3.24000000953674	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	mol37261	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](C)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(O)=[OH+]	C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O	mol37262	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O
3.52999997138977	QSARToolbox	2	1	C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37263	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.28999996185303	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-]	mol37264	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O
7.94000005722046	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.32999992370605	QSARToolbox	1	0	C[C@H](N)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.5	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29454	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.33999991416931	QSARToolbox	1	0	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=[OH+],CC[C@H](C)[C@H](NC(=[OH+])[C@H](C)N)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	mol37265	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O
3.22000002861023	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37266	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.30999994277954	QSARToolbox	1	0	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@@H](C)C(=O)O	C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O	mol37267	C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)O
3.29999995231628	QSARToolbox	2	1	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-],C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=[OH+])N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	mol37268	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3.32999992370605	QSARToolbox	2	1	C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O,C[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	mol37269	C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
9.77999973297119	QSARToolbox	0	-1	C[C@H](N)[C@@H](O)CC(=O)O,C[C@H]([NH3+])[C@@H](O)CC(=O)[O-]	C[C@H](N)[C@@H](O)CC(=O)[O-],C[C@H](N)[C@@H]([O-])CC(=O)O	mol37270	C[C@H](N)C(O)CC(=O)O
5.69999980926514	QSARToolbox	2	1	C[C@H]([NH3+])[C@@H](C)[NH+](C)C	C[C@H]([NH3+])[C@@H](C)N(C)C,C[C@H](N)[C@@H](C)[NH+](C)C	mol37271	C[C@H](N)[C@@H](C)N(C)C
8.10999965667725	QSARToolbox	1	0	COC(=O)[C@H](C)NC(=O)C[NH3+],COC(=[OH+])[C@H](C)NC(=O)CN,COC(=O)[C@H](C)NC(=[OH+])CN	COC(=O)[C@H](C)NC(=O)CN	mol37272	COC(=O)[C@H](C)NC(=O)CN
3.10999989509583	QSARToolbox	1	0	C[C@H](NC(=O)CNC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)CNC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37273	C[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)O
3.32999992370605	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CC(N)=[OH+])NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37274	C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CN)C(=O)O
3.90000009536743	QSARToolbox	0	-1	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[N-]C(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)O)[N-]C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)CN)C(=O)O,C[C@H]([N-]C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O	mol37275	C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O
3.46000003814697	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=[OH+])NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O	mol37276	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)O
4.0	QSARToolbox	0	-1	C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CCC(=O)O)[N-]C(=O)CNC(=O)CN)C(=O)O,C[C@H]([N-]C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[N-]C(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)CN)C(=O)O	mol37277	C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CN)C(=O)O
3.23000001907349	QSARToolbox	2	1	C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=[OH+])CN)C(=O)O	mol37278	C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)NCC(=O)CN)C(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=[OH+])CN)C(=O)O	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)C[NH3+])C(=O)[O-]	mol37279	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCC(=O)CN)C(=O)O
3.03999996185303	QSARToolbox	2	1	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(O)=[OH+],C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])CNC(=O)CN)C(=O)O	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+]	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O
6.63000011444092	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=[OH+])CN)C(=O)O,C[C@H](NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(O)=[OH+]	C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)CN)C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)C[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O	mol37280	C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)C(=O)O
3.52999997138977	QSARToolbox	1	0	C[C@H](NC(=[OH+])[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=[OH+])CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(O)=[OH+],C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=[OH+])CN)C(=O)O	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O,C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[NH3+])C(=O)[O-]	mol37281	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)O
4.21999979019165	QSARToolbox	0	-1	C[C@H](NC(=O)c1ccccn1)C(=O)O,C[C@H](NC(=O)c1cccc[nH+]1)C(=O)[O-]	C[C@H]([N-]C(=O)c1ccccn1)C(=O)O,C[C@H](NC(=O)c1ccccn1)C(=O)[O-]	mol37282	C[C@H](NC(=O)c1ccccn1)C(=O)O
9.60000038146973	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CCN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O	mol37283	CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
2.75	QSARToolbox	1	0	C[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])C(=O)O,C[C@H](NCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O,C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=[OH+],C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]	mol37284	C[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
2.34999990463257	QSARToolbox	2	1	Cc1[nH+]cc(C[OH2+])c(CN[C@@H](C)C(=O)O)c1O,Cc1ncc(C[OH2+])c(C[NH2+][C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C)C(O)=[OH+])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O	Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1[O-],Cc1ncc(CO)c(CN[C@@H](C)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](C)C(=O)[O-])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](C)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](C)C(=O)O)c1O	mol37285	Cc1ncc(CO)c(CN[C@@H](C)C(=O)O)c1O
9.44999980926514	QSARToolbox	0	-1	C[C@H](O)C(=O)NO	C[C@H](O)C(=O)N[O-],C[C@H](O)C(=O)[N-]O,C[C-](O)C(=O)NO,C[C@H]([O-])C(=O)NO	mol37286	C[C@H](O)C(=O)NO
9.36999988555908	QSARToolbox	0	-1	C[C@H](O)C(=O)NO	C[C@H](O)C(=O)N[O-],C[C@H](O)C(=O)[N-]O,C[C-](O)C(=O)NO,C[C@H]([O-])C(=O)NO	mol37286	C[C@H](O)C(=O)NO
4.5	QSARToolbox	0	-1	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[O-])[C@@H]32)OC1=O,C[C@H]([O-])C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	mol37287	C[C@H](O)C1=C[C@@]2(CC[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O
4.34999990463257	QSARToolbox	0	-1	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[O-])[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)[O-])=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H]([O-])C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O	mol37288	C[C@H](O)C1=C[C@@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O
5.51000022888184	QSARToolbox	0	-1	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1[NH2+][C@H](C(=O)[O-])CS1,C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1,C[C@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1,C[C@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1	mol37292	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1N[C@H](C(=O)O)CS1
4.40999984741211	QSARToolbox	1	0	Cc1ccc2[nH+]c(C)ncc2c1,Cc1ccc2nc(C)[nH+]cc2c1	Cc1ccc2nc(C)ncc2c1	mol7897	Cc1ccc2nc(C)ncc2c1
4.41	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)ncc2c1,Cc1ccc2nc(C)[nH+]cc2c1	Cc1ccc2nc(C)ncc2c1	mol7897	Cc1ccc2nc(C)ncc2c1
3.84999990463257	QSARToolbox	1	0	Fc1cccc2nc[nH+]cc12,Fc1cccc2[nH+]cncc12	Fc1cccc2ncncc12	mol7907	Fc1cccc2ncncc12
3.85	AttenGpKa training set	1	0	Fc1cccc2nc[nH+]cc12,Fc1cccc2[nH+]cncc12	Fc1cccc2ncncc12	mol7907	Fc1cccc2ncncc12
3.42000007629395	QSARToolbox	1	0	Fc1ccc2nc[nH+]cc2c1,Fc1ccc2[nH+]cncc2c1	Fc1ccc2ncncc2c1	mol7908	Fc1ccc2ncncc2c1
3.42	AttenGpKa training set	1	0	Fc1ccc2nc[nH+]cc2c1,Fc1ccc2[nH+]cncc2c1	Fc1ccc2ncncc2c1	mol7908	Fc1ccc2ncncc2c1
3.09999990463257	QSARToolbox	1	0	Fc1ccc2cnc[nH+]c2c1,Fc1ccc2c[nH+]cnc2c1	Fc1ccc2cncnc2c1	mol7909	Fc1ccc2cncnc2c1
3.1	AttenGpKa training set	1	0	Fc1ccc2cnc[nH+]c2c1,Fc1ccc2c[nH+]cnc2c1	Fc1ccc2cncnc2c1	mol7909	Fc1ccc2cncnc2c1
4.26999998092651	QSARToolbox	1	0	CC(C)c1nc2ccccc2c[nH+]1,CC(C)c1ncc2ccccc2[nH+]1	CC(C)c1ncc2ccccc2n1	mol7914	CC(C)c1ncc2ccccc2n1
3.20000004768372	QSARToolbox	1	0	FC(F)(F)c1cccc2nc[nH+]cc12,FC(F)(F)c1cccc2[nH+]cncc12	FC(F)(F)c1cccc2ncncc12	mol7925	FC(F)(F)c1cccc2ncncc12
3.2	AttenGpKa training set	1	0	FC(F)(F)c1cccc2nc[nH+]cc12,FC(F)(F)c1cccc2[nH+]cncc12	FC(F)(F)c1cccc2ncncc12	mol7925	FC(F)(F)c1cccc2ncncc12
3.96000003814697	QSARToolbox	1	0	FC(F)(F)c1ccc2nc[nH+]cc2c1,FC(F)(F)c1ccc2[nH+]cncc2c1	FC(F)(F)c1ccc2ncncc2c1	mol7926	FC(F)(F)c1ccc2ncncc2c1
3.96	AttenGpKa training set	1	0	FC(F)(F)c1ccc2nc[nH+]cc2c1,FC(F)(F)c1ccc2[nH+]cncc2c1	FC(F)(F)c1ccc2ncncc2c1	mol7926	FC(F)(F)c1ccc2ncncc2c1
2.38000011444092	QSARToolbox	1	0	FC(F)(F)c1cccc2cnc[nH+]c12,FC(F)(F)c1cccc2c[nH+]cnc12	FC(F)(F)c1cccc2cncnc12	mol7928	FC(F)(F)c1cccc2cncnc12
2.38	AttenGpKa training set	1	0	FC(F)(F)c1cccc2cnc[nH+]c12,FC(F)(F)c1cccc2c[nH+]cnc12	FC(F)(F)c1cccc2cncnc12	mol7928	FC(F)(F)c1cccc2cncnc12
1.22000002861023	QSARToolbox	1	0	Clc1cc2nccnc2c[nH+]1,Clc1cc2[nH+]ccnc2cn1,Clc1cc2ncc[nH+]c2cn1	Clc1cc2nccnc2cn1	mol8022	Clc1cc2nccnc2cn1
4.65000009536743	QSARToolbox	1	0	CCOC(=O)c1ccc([NH2+]N)cc1,CCOC(=O)c1ccc(N[NH3+])cc1	CCOC(=O)c1ccc(NN)cc1	mol8845	CCOC(=O)c1ccc(NN)cc1
4.65	AttenGpKa training set	1	0	CCOC(=O)c1ccc([NH2+]N)cc1,CCOC(=O)c1ccc(N[NH3+])cc1	CCOC(=O)c1ccc(NN)cc1	mol8845	CCOC(=O)c1ccc(NN)cc1
1.87999999523163	QSARToolbox	1	0	NC(=O)N[NH2+]S,NC(=[OH+])NNS	NC(=O)NNS,NC(=[OH+])NN[S-]	mol37294	NC(=O)NNS
12.8100004196167	QSARToolbox	-1	-2	NC(=O)NN[S-],[NH-]C(=O)NNS,NC(=O)[N-]NS	NC(=O)[N-]N[S-],[NH-]C(=O)NN[S-],[NH-]C(=O)[N-]NS	mol37294	NC(=O)NNS
13.4200000762939	QSARToolbox	-1	-2	NC(=O)NN[S-],[NH-]C(=O)NNS,NC(=O)[N-]NS	NC(=O)[N-]N[S-],[NH-]C(=O)NN[S-],[NH-]C(=O)[N-]NS	mol37294	NC(=O)NNS
1.29999995231628	QSARToolbox	0	-1	NC(=O)C([N+](=O)[O-])[N+](=O)[O-]	NC(=O)[C-]([N+](=O)[O-])[N+](=O)[O-],[NH-]C(=O)C([N+](=O)[O-])[N+](=O)[O-]	mol8941	NC(=O)C([N+](=O)[O-])[N+](=O)[O-]
9.89999961853027	QSARToolbox	-2	-3	NC(=O)[N-]C(=O)N([S-])S,NC(=O)NC(=O)N([S-])[S-],[NH-]C(=O)[N-]C(=O)N(S)S,[NH-]C(=O)NC(=O)N([S-])S	[NH-]C(=O)[N-]C(=O)N([S-])S,[NH-]C(=O)NC(=O)N([S-])[S-],NC(=O)[N-]C(=O)N([S-])[S-]	mol37295	NC(=O)NC(=O)N(S)S
1.42999994754791	QSARToolbox	1	0	NC(=O)NC(=[OH+])N(S)S,NC(=[OH+])NC(=O)N(S)S,NC(=[OH+])NC(=[OH+])N([S-])S	NC(=O)NC(=O)N(S)S,NC(=[OH+])NC(=[OH+])N([S-])[S-],NC(=[OH+])NC(=O)N([S-])S,NC(=O)NC(=[OH+])N([S-])S	mol37295	NC(=O)NC(=O)N(S)S
1.99000000953674	QSARToolbox	0	-1	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
8.64000034332275	QSARToolbox	-1	-2	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	N[C@H](Cc1ccc([N-]S(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
1.25999999046326	QSARToolbox	0	-1	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	N[C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],N[C@H](Cc1ccc([N-]S(=O)(=O)O)cc1)C(=O)O,N[C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-],N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
3.23000001907349	QSARToolbox	0	-1	O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O	O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H]([O-])CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O,O=C(O)[C-](O)CCN[C@H](C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)[O-],O=C(O)[C@@H](NCC[C@H]([O-])C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C(O)[C@@H](NCC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-],O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)O,O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-]	mol37297	O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O
4.80000019073486	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@H]1O	O=C(O)[C@H]1CCCC[C@H]1[O-],O=C([O-])[C@H]1CCCC[C@H]1O	mol37298	O=C(O)[C@H]1CCCC[C@H]1O
4.82000017166138	QSARToolbox	0	-1	O=C(O)[C@@H]1CCC[C@@H](O)C1	O=C([O-])[C@@H]1CCC[C@@H](O)C1	mol22298	O=C(O)[C@@H]1CCC[C@@H](O)C1
4.82	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@@H](O)C1	O=C([O-])[C@@H]1CCC[C@@H](O)C1	mol22298	O=C(O)[C@@H]1CCC[C@@H](O)C1
8.18000030517578	QSARToolbox	0	-1	O=C([O-])C[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C([O-])CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)CNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O	mol37300	O=C(O)CNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
8.84000015258789	QSARToolbox	0	-1	O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C([O-])CC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	O=C([O-])CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-]	mol37301	O=C(O)CCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
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6.03000020980835	QSARToolbox	0	-1	O=S(=O)([O-])C[NH2+]C[C@H]1CCCC[C@@H]1O,O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1O	O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1[O-],O=S(=O)([O-])CNC[C@H]1CCCC[C@@H]1O	mol37321	O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1O
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3.0699999332428	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]c(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc3nc([O-])ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol37335	O=C(O)[C@H]1O[C@@H](Oc2ccc3nc(O)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.15000009536743	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]ccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C-]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]ccc([O-])c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol37336	O=C(O)[C@H]1O[C@@H](Oc2ccc3nccc(O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	QSARToolbox	1	0	OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol37337	O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol37338	O=C(O)[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.09999990463257	QSARToolbox	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol37339	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
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11.0	QSARToolbox	-2	-3	O=C([O-])C[C](O)C(=O)[O-]	""	mol37345	O=C(O)C[C](O)C(=O)O
7.90000009536743	QSARToolbox	-2	-3	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-]	mol37346	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
8.5	QSARToolbox	-4	-5	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)(O)O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1O	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O,O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O)[C@H]1[O-],O=C1[N-][C](O)C=CN1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](OP(=O)([O-])[O-])[C@H]1[O-]	mol37347	O=C1N[C](O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
4.5	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Br)cc1	O=[Se@]([O-])c1ccc(Br)cc1	mol9876	O=[Se](O)c1ccc(Br)cc1
4.48000001907349	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Cl)cc1	O=[Se@]([O-])c1ccc(Cl)cc1	mol9874	O=[Se](O)c1ccc(Cl)cc1
4.5	QSARToolbox	0	-1	O=[Se@@](O)c1ccc(F)cc1	O=[Se@@]([O-])c1ccc(F)cc1	mol37348	O=[Se](O)c1ccc(F)cc1
4.88000011444092	QSARToolbox	0	-1	O=[Se@](O)c1ccc(Oc2ccccc2)cc1	O=[Se@]([O-])c1ccc(Oc2ccccc2)cc1	mol37349	O=[Se](O)c1ccc(Oc2ccccc2)cc1
4.42999982833862	QSARToolbox	0	-1	O=[Se@](O)c1cccc(Br)c1	O=[Se@]([O-])c1cccc(Br)c1	mol37350	O=[Se](O)c1cccc(Br)c1
4.46999979019165	QSARToolbox	0	-1	O=[Se@](O)c1cccc(Cl)c1	O=[Se@]([O-])c1cccc(Cl)c1	mol37351	O=[Se](O)c1cccc(Cl)c1
4.34000015258789	QSARToolbox	0	-1	O=[Se@](O)c1cccc(F)c1	O=[Se@]([O-])c1cccc(F)c1	mol37352	O=[Se](O)c1cccc(F)c1
4.51999998092651	QSARToolbox	1	0	O/C(=C\c1cccc[nH+]1)c1ccccc1	O/C(=C\c1ccccn1)c1ccccc1,[O-]/C(=C\c1cccc[nH+]1)c1ccccc1	mol37353	O/C(=C\c1ccccn1)c1ccccc1
10.9499998092651	QSARToolbox	-1	-2	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	O=C([O-])/C(=N\[O-])c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
2.82	AttenGpKa training set	0	-1	O=C([O-])/C(=[NH+]\O)c1ccccc1,O=C(O)/C(=N\O)c1ccccc1	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
10.95	AttenGpKa training set	-1	-2	O=C(O)/C(=N\[O-])c1ccccc1,O=C([O-])/C(=N\O)c1ccccc1	O=C([O-])/C(=N\[O-])c1ccccc1	mol22357	O=C(O)/C(=N\O)c1ccccc1
6.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])/C(=N/O)c1ccc(Cl)cc1	O=[N+]([O-])/C(=N/[O-])c1ccc(Cl)cc1	mol37355	O=[N+]([O-])/C(=N/O)c1ccc(Cl)cc1
6.0	QSARToolbox	0	-1	O=[N+]([O-])/C(=N/O)c1cccc([N+](=O)[O-])c1	O=[N+]([O-])/C(=N/[O-])c1cccc([N+](=O)[O-])c1	mol37356	O=[N+]([O-])/C(=N/O)c1cccc([N+](=O)[O-])c1
10.8500003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N\[O-])c2ccccc2)cc1	mol31635	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1
10.47	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N\[O-])c2ccccc2)cc1	mol31635	O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1
10.8900003433228	QSARToolbox	0	-1	O/N=C\C=C/c1ccccc1	[O-]/N=C\C=C/c1ccccc1	mol37357	O/N=C\C=Cc1ccccc1
3.70000004768372	QSARToolbox	1	0	O/N=C1/C=C/C(=[NH+]\O)c2cccnc21,[O-]/N=C1/C=C/C(=[NH+]\O)c2ccc[nH+]c21,O/N=C1/C=C/C(=N\O)c2ccc[nH+]c21,O/N=C1\C=C/C(=[NH+]/O)c2ncccc21,[O-]/N=C1\C=C/C(=[NH+]/O)c2[nH+]cccc21	[O-]/N=C1/C=C/C(=N\O)c2ccc[nH+]c21,[O-]/N=C1\C=C/C(=N/O)c2[nH+]cccc21,[O-]/N=C1\C=C/C(=[NH+]/O)c2ncccc21,[O-]/N=C1/C=C/C(=[NH+]\O)c2cccnc21,O/N=C1/C=C/C(=N\O)c2cccnc21	mol37358	O/N=C1/C=C/C(=N\O)c2cccnc21
6.53000020980835	QSARToolbox	0	-1	[O-]/N=C1\C=Cc2[nH+]snc2\C1=N\O,[O-]/N=C1\C=Cc2ns[nH+]c2\C1=N\O,[O-]/N=C1C(=N\O)\C=Cc2[nH+]snc2\1,[O-]/N=C1C(=N\O)\C=Cc2ns[nH+]c2\1,[O-]/N=C1\C=Cc2nsnc2\C1=[NH+]\O,[O-]/N=C1C(=N\[O-])\C=Cc2[nH+]s[nH+]c2\1,O/N=C1C(=N\O)\C=Cc2nsnc2\1,[O-]/N=C1C(=[NH+]\O)\C=Cc2nsnc2\1	[O-]/N=C1C(=N\O)\C=Cc2nsnc2\1,[O-]/N=C1\C=Cc2nsnc2\C1=N\O,[O-]/N=C1C(=N\[O-])\C=Cc2[nH+]snc2\1,[O-]/N=C1C(=N\[O-])\C=Cc2ns[nH+]c2\1	mol37359	O/N=C1C(=N\O)\C=Cc2nsnc2\1
6.13000011444092	QSARToolbox	0	-1	O=C1/C(=N/O)C=Cc2nsnc21,O=C1/C(=N/[O-])C=Cc2ns[nH+]c21,O=C1/C(=N/[O-])C=Cc2[nH+]snc21	O=C1/C(=N/[O-])C=Cc2nsnc21	mol37360	O=C1/C(=N/O)C=Cc2nsnc21
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1CCC(=N\[O-])/C(=[NH+]/O)C1,O=C(O)[C@H]1CCC(=N\O)/C(=N/O)C1,O=C([O-])[C@H]1CCC(=N\O)/C(=[NH+]/O)C1,O=C(O)[C@H]1CCC(=[NH+]\O)/C(=N/[O-])C1,O=C([O-])[C@H]1CCC(=[NH+]\O)/C(=N/O)C1	O=C([O-])[C@H]1CCC(=N\O)/C(=N/O)C1,O=C([O-])[C@H]1CCC(=[NH+]\O)/C(=N/[O-])C1,O=C(O)[C@H]1CCC(=N\[O-])/C(=N/O)C1,O=C(O)[C@H]1CCC(=N\O)/C(=N/[O-])C1,O=C([O-])[C@H]1CCC(=N\[O-])/C(=[NH+]/O)C1	mol37361	O=C(O)C1CCC(=N\O)/C(=N/O)C1
7.80000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1cccnc1,O=C(/C=N/[O-])c1ccc[nH+]c1	O=C(/C=N/[O-])c1cccnc1	mol31540	O=C(/C=N/O)c1cccnc1
7.8	AttenGpKa training set	0	-1	O=C(/C=N/O)c1cccnc1,O=C(/C=N/[O-])c1ccc[nH+]c1	O=C(/C=N/[O-])c1cccnc1	mol31540	O=C(/C=N/O)c1cccnc1
7.80000019073486	QSARToolbox	0	-1	O=C(/C=N/O)c1ccncc1,O=C(/C=N/[O-])c1cc[nH+]cc1	O=C(/C=N/[O-])c1ccncc1	mol31539	O=C(/C=N/O)c1ccncc1
7.8	AttenGpKa training set	0	-1	O=C(/C=N/O)c1ccncc1,O=C(/C=N/[O-])c1cc[nH+]cc1	O=C(/C=N/[O-])c1ccncc1	mol31539	O=C(/C=N/O)c1ccncc1
8.35999965667725	QSARToolbox	0	-1	[O-]/N=C(Cl)\C=[NH+]\O,O/N=C/C(Cl)=N\O,[O-]/N=C/C(Cl)=[NH+]\O	[O-]/N=C/C(Cl)=N\O,[O-]/N=C(Cl)\C=N\O	mol37362	O/N=C/C(Cl)=N\O
10.1599998474121	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(/C=C/C=N/O)c1	O=[N+]([O-])c1cccc(/C=C/C=N/[O-])c1	mol37363	O=[N+]([O-])c1cccc(C=C/C=N/O)c1
10.5500001907349	QSARToolbox	0	-1	O/N=C/C=C\c1ccccc1	[O-]/N=C/C=C\c1ccccc1	mol37364	O/N=C/C=Cc1ccccc1
5.09999990463257	QSARToolbox	1	0	O=N/C=[NH+]/O	O=N/C=N/O	mol37365	O=N/C=N/O
10.2700004577637	QSARToolbox	0	-1	O/N=C/c1cc(Cl)ccc1Cl	[O-]/N=C/c1cc(Cl)ccc1Cl	mol31602	O/N=C/c1cc(Cl)ccc1Cl
10.27	AttenGpKa training set	0	-1	O/N=C/c1cc(Cl)ccc1Cl	[O-]/N=C/c1cc(Cl)ccc1Cl	mol31602	O/N=C/c1cc(Cl)ccc1Cl
10.789999961853	QSARToolbox	0	-1	O/N=C/c1ccc(Br)cc1	[O-]/N=C/c1ccc(Br)cc1	mol31616	O/N=C/c1ccc(Br)cc1
10.59	AttenGpKa training set	0	-1	O/N=C/c1ccc(Br)cc1	[O-]/N=C/c1ccc(Br)cc1	mol31616	O/N=C/c1ccc(Br)cc1
10.960000038147	QSARToolbox	0	-1	O/N=C/c1ccc(F)cc1	[O-]/N=C/c1ccc(F)cc1	mol31521	O/N=C/c1ccc(F)cc1
10.72	AttenGpKa training set	0	-1	O/N=C/c1ccc(F)cc1	[O-]/N=C/c1ccc(F)cc1	mol31521	O/N=C/c1ccc(F)cc1
10.2700004577637	QSARToolbox	0	-1	[NH+]#Cc1ccc(/C=N/[O-])cc1,N#Cc1ccc(/C=N/O)cc1	N#Cc1ccc(/C=N/[O-])cc1	mol31536	N#Cc1ccc(/C=N/O)cc1
10.07	AttenGpKa training set	0	-1	[NH+]#Cc1ccc(/C=N/[O-])cc1,N#Cc1ccc(/C=N/O)cc1	N#Cc1ccc(/C=N/[O-])cc1	mol31536	N#Cc1ccc(/C=N/O)cc1
10.5100002288818	QSARToolbox	0	-1	O/N=C/c1ccc(C(F)(F)F)cc1	[O-]/N=C/c1ccc(C(F)(F)F)cc1	mol31603	O/N=C/c1ccc(C(F)(F)F)cc1
10.31	AttenGpKa training set	0	-1	O/N=C/c1ccc(C(F)(F)F)cc1	[O-]/N=C/c1ccc(C(F)(F)F)cc1	mol31603	O/N=C/c1ccc(C(F)(F)F)cc1
9.43000030517578	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/C=N/[O-])c([N+](=O)[O-])c1	mol31621	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1
9.43	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/C=N/[O-])c([N+](=O)[O-])c1	mol31621	O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1
8.10000038146973	QSARToolbox	0	-1	O/N=C/c1ncccc1O,[O-]c1ccc[nH+]c1/C=N/O,[O-]c1cccnc1/C=[NH+]/O,[O-]/N=C/c1[nH+]cccc1O	[O-]c1cccnc1/C=N/O,[O-]/N=C/c1ncccc1O,[O-]/N=C/c1[nH+]cccc1[O-]	mol37366	O/N=C/c1ncccc1O
6.71000003814697	QSARToolbox	0	-1	O/N=N\[C@H](c1ccccc1)C(F)(F)F	[O-]/N=N\[C@H](c1ccccc1)C(F)(F)F	mol37367	O/N=N\C(c1ccccc1)C(F)(F)F
5.09999990463257	QSARToolbox	0	-1	O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1O	O=C([N-]c1ccccc1Cl)c1cc(Cl)cc(Br)c1O,O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1[O-]	mol37368	O=C(Nc1ccccc1Cl)c1cc(Cl)cc(Br)c1O
4.3899998664856	QSARToolbox	-1	-2	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1O	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c(O)c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2[O-])C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c([O-])c(O)c2[O-])C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c([O-])c(O)c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C(O)=C1[O-],O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(O)c([O-])c2O)C(O)=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c([O-])c2O)C([O-])=C1O,O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C([O-])=C1[O-]	mol37369	O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1O
3.50999999046326	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol37370	O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
6.44999980926514	QSARToolbox	0	-1	O=[N+]([O-])c1cc(C=Nc2[nH+]nc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=[NH+]c2nnc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=Nc2n[nH+]c(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c([O-])c([N+](=O)[O-])c1	mol37371	O=[N+]([O-])c1cc(C=Nc2nnc(-c3ccccc3)s2)c(O)c([N+](=O)[O-])c1
11.4499998092651	QSARToolbox	0	-1	[O-]c1c(CN(C2CCCCC2)C2CCCCC2)ccc2ccc[nH+]c12,Oc1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12,[O-]c1c(C[NH+](C2CCCCC2)C2CCCCC2)ccc2cccnc12	[O-]c1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12	mol37372	Oc1c(CN(C2CCCCC2)C2CCCCC2)ccc2cccnc12
11.0699996948242	QSARToolbox	0	-1	[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c1O,Oc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(CN2CCCCC2)c(O)c1O	[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCC2)cc(CN2CCCCC2)c1O,[O-]c1c(C[NH+]2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1[O-],[O-]c1c(C[NH+]2CCCCC2)cc(CN2CCCCC2)c(O)c1[O-],[O-]c1c(CN2CCCCC2)cc(C[NH+]2CCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O	mol37373	Oc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1O
11.960000038147	QSARToolbox	-1	-2	[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c(O)c1[O-],[O-]c1c(C[NH+]2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1[O-],[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1O,[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1O,[O-]c1c(C[NH+]2CCCCCC2)cc(CN2CCCCCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCCCCC2)cc(CN2CCCCCC2)c1O	[O-]c1c(CN2CCCCCC2)cc(C[NH+]2CCCCCC2)c([O-])c1[O-],[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c([O-])c1O,[O-]c1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1[O-]	mol37374	Oc1c(CN2CCCCCC2)cc(CN2CCCCCC2)c(O)c1O
6.34000015258789	QSARToolbox	2	1	Oc1c(C[NH+]2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O	Oc1c(CN2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O,[O-]c1c(C[NH+]2CCCCCC2)ccc(C[NH+]2CCCCCC2)c1O	mol37375	Oc1c(CN2CCCCCC2)ccc(CN2CCCCCC2)c1O
10.5900001525879	QSARToolbox	-1	-2	[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1O,[O-]c1c(C[NH+]2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1[O-],[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c(O)c1[O-],[O-]c1c(C[NH+]2CCOCC2)cc(CN2CCOCC2)c(O)c1[O-],[O-]c1c(O)c(CN2CCOCC2)cc(CN2CCOCC2)c1O	[O-]c1c(CN2CCOCC2)cc(C[NH+]2CCOCC2)c([O-])c1[O-],[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c([O-])c1O,[O-]c1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1[O-]	mol37376	Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O
7.8600001335144	QSARToolbox	0	-1	[O-]c1c(Cl)cc(Cl)cc1/C=[NH+]/c1nnc(-c2ccccc2)s1,Oc1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1,[O-]c1c(Cl)cc(Cl)cc1/C=N/c1n[nH+]c(-c2ccccc2)s1,[O-]c1c(Cl)cc(Cl)cc1/C=N/c1[nH+]nc(-c2ccccc2)s1	[O-]c1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1	mol37378	Oc1c(Cl)cc(Cl)cc1/C=N/c1nnc(-c2ccccc2)s1
4.44000005722046	QSARToolbox	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
4.0	AttenGpKa training set	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21	mol31031	O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
5.69999980926514	QSARToolbox	1	0	O=C1C=CC(=[NH+]c2cc(Cl)c(O)c(Cl)c2)C=C1	O=C1C=CC(=[NH+]c2cc(Cl)c([O-])c(Cl)c2)C=C1,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1	mol11756	O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1
8.69999980926514	QSARToolbox	0	-1	Oc1c(Cl)cccc1C=Nc1ccccc1,[O-]c1c(Cl)cccc1C=[NH+]c1ccccc1	[O-]c1c(Cl)cccc1C=Nc1ccccc1	mol37379	Oc1c(Cl)cccc1C=Nc1ccccc1
12.460000038147	QSARToolbox	-1	-2	[O-]c1c([O-])c(C[NH+]2CCCC2)c2ccccc2c1CN1CCCC1,[O-]c1c(O)c(CN2CCCC2)c2ccccc2c1CN1CCCC1	[O-]c1c([O-])c(CN2CCCC2)c2ccccc2c1CN1CCCC1	mol37380	Oc1c(O)c(CN2CCCC2)c2ccccc2c1CN1CCCC1
11.4799995422363	QSARToolbox	-1	-2	[O-]c1c(O)c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1,[O-]c1c([O-])c(C[NH+]2CCCCC2)c2ccccc2c1CN1CCCCC1	[O-]c1c([O-])c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1	mol37381	Oc1c(O)c(CN2CCCCC2)c2ccccc2c1CN1CCCCC1
11.4099998474121	QSARToolbox	-1	-2	[O-]c1c([O-])c(C[NH+]2CCCCCC2)c2ccccc2c1CN1CCCCCC1,[O-]c1c(O)c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1	[O-]c1c([O-])c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1	mol37382	Oc1c(O)c(CN2CCCCCC2)c2ccccc2c1CN1CCCCCC1
6.40000009536743	QSARToolbox	0	-1	Oc1c(O)c(Cl)c(O)c(O)c1Cl	[O-]c1c(O)c(Cl)c(O)c(O)c1Cl	mol37383	Oc1c(O)c(Cl)c(O)c(O)c1Cl
10.6599998474121	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c([O-])c1/N=N/c1ccccc1,O=S(=O)([O-])c1ccc2c([O-])c(/[NH+]=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1ccc2c([O-])c(/N=[NH+]/c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc2c([O-])c(/N=N/c3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol37384	O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1
6.1399998664856	QSARToolbox	-1	-2	O=C1C(Cl)=CC(=[NH+]c2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1Cl,O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)[O-])c(O)c3ccccc23)C=C1Cl,O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)O)c([O-])c3ccccc23)C=C1Cl	O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1Cl	mol37385	O=C1C(Cl)=CC(=Nc2cc(S(=O)(=O)O)c(O)c3ccccc23)C=C1Cl
8.69999980926514	QSARToolbox	-1	-2	O=C1C=CC(=Nc2cc(S(=O)(=O)O)c([O-])c3ccccc23)C=C1,O=C1C=CC(=Nc2cc(S(=O)(=O)[O-])c(O)c3ccccc23)C=C1,O=C1C=CC(=[NH+]c2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1	O=C1C=CC(=Nc2cc(S(=O)(=O)[O-])c([O-])c3ccccc23)C=C1	mol37386	O=C1C=CC(=Nc2cc(S(=O)(=O)O)c(O)c3ccccc23)C=C1
2.89000010490417	QSARToolbox	0	-1	O=S(=O)([O-])c1cc(/[NH+]=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccn2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2cccc[nH+]2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccccn2)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccccn2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccccn2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2cccc[nH+]2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/N=N/c2ccccn2)c([O-])c2ccccc12	mol37387	O=S(=O)(O)c1cc(/N=N\c2ccccn2)c(O)c2ccccc12
7.09999990463257	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)O)c(O)c2[n-]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[nH]c2c1[O-],O=S(=O)(O)c1cc(S(=O)(=O)O)c2cn[n-]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c[nH+][nH]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)O)c([O-])c2[nH]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[n-]c2c1O,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[nH]c2c1O	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[nH]c2c1[O-],O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cn[n-]c2c1O,O=S(=O)([O-])c1cc(S(=O)(=O)O)c([O-])c2[n-]ncc12,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2cn[n-]c2c1[O-]	mol37388	O=S(=O)(O)c1cc(S(=O)(=O)O)c2cn[nH]c2c1O
3.15000009536743	QSARToolbox	0	-1	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@@H](C)C(=O)O)C(=O)[O-]	mol37389	C[C@H](SS[C@@H](C)C(=O)O)C(=O)O
3.34999990463257	QSARToolbox	-1	-2	C[C@H]([Se][C@@H](C)C(=O)O)C(=O)[O-]	C[C@H]([Se][C@@H](C)C(=O)[O-])C(=O)[O-]	mol37390	C[C@H]([Se][C@@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)O	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)[O-]	mol37391	C[C@H]([Se][Se][C@@H](C)C(=O)O)C(=O)O
3.40000009536743	QSARToolbox	0	-1	CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O	CNC(=O)CNC(=O)CNC(=O)C[C@H]([N-]C(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)C[N-]C(C)=O)C(=O)O,CNC(=O)C[N-]C(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)C[N-]C(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O,CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)[O-],C[N-]C(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O	mol37392	CNC(=O)CNC(=O)CNC(=O)C[C@H](NC(=O)CNC(C)=O)C(=O)O
7.80000019073486	QSARToolbox	0	-1	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37393	CN(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
10.3999996185303	QSARToolbox	0	-1	CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	C[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,CNC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37394	CNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
9.4399995803833	QSARToolbox	0	-1	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[O-])OCc1ccccc1,O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)[N-]CCO)OCc1ccccc1,O=C(C[C@H]([N-]C(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1	mol37395	O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1
9.25	QSARToolbox	0	-1	NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	[NH-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37396	NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
3.34999990463257	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)CN)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)CN)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])CN)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)O	CC(C)C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-],CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)O	mol37397	CC(C)C[C@H](NC(=O)CN)C(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)O,CNCC(=[OH+])N[C@@H](CC(C)C)C(=O)O,CNCC(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CNCC(=O)N[C@@H](CC(C)C)C(=O)O,C[NH2+]CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	mol37398	CNCC(=O)N[C@@H](CC(C)C)C(=O)O
3.30999994277954	QSARToolbox	2	1	CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1	CC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1	mol37399	CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)N[C@@H](CC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)O)cc1	Cc1ccc(S(=O)(=O)N[C@@H](CC([NH-])=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CC(N)=O)C(=O)[O-])cc1	mol37400	Cc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
2.90000009536743	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O	O=C(O)C[C@H]([N-]C(=O)CNC(=O)c1ccccc1O)C(=O)O,O=C([O-])C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)C[N-]C(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)[O-],O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1[O-])C(=O)O	mol37401	O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1O)C(=O)O
4.09999990463257	QSARToolbox	0	-1	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C[N-]C(C)=O,CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)[N-]C(=O)CNC(C)=O,C[N-]C(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)C[N-]C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)CNC(=O)C[N-]C(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O,CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(C)=O	mol37402	CNC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(C)=O
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H]([N-]C(=O)c1ccccc1)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccccc1)C(=O)[O-]	O=C([O-])C[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C(O)C[C@H]([N-]C(=O)c1ccccc1)C(=O)[O-],O=C([O-])C[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37403	O=C(O)C[C@H](NC(=O)c1ccccc1)C(=O)O
2.9300000667572	QSARToolbox	0	-1	O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O	O=C(O)C[C@H]([N-]C(=O)c1ccccc1O)C(=O)O,O=C([O-])C[C@H](NC(=O)c1ccccc1O)C(=O)O,O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)[O-],O=C(O)C[C@H](NC(=O)c1ccccc1[O-])C(=O)O	mol37404	O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O
2.09999990463257	QSARToolbox	2	1	Cc1ncc(CO)c(CN[C@@H](CC(O)=[OH+])C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(C[OH2+])c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(C[OH2+])c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(C[OH2+])c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(=O)O)C(O)=[OH+])c1O	Cc1ncc(C[OH2+])c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)[O-])C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](CC(O)=[OH+])C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](CC(=O)O)C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](CC(=O)O)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](CC(=O)O)C(=O)[O-])c1O	mol37405	Cc1ncc(CO)c(CN[C@@H](CC(=O)O)C(=O)O)c1O
4.21999979019165	QSARToolbox	0	-1	O=C(O)C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	O=C([O-])C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1	mol37406	O=C(O)C[C@H](c1ccccc1)[C@H](CC(=O)O)c1ccccc1
3.57999992370605	QSARToolbox	1	0	CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	mol37407	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
5.30000019073486	QSARToolbox	0	-1	O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O	O=C(C[N-]C(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-],O=C(CNC(=O)c1ccccc1)[N-][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	mol37408	O=C(CNC(=O)c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
11.5100002288818	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-],[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O,[NH-]C(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C[N-]C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-],[NH-]C(=O)CC[C@H]([N-]C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-]	mol37409	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
11.8000001907349	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)N[C@@H](CCC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-][C@@H](CCC([NH-])=O)C(=O)O)cc1,Cc1ccc(S(=O)(=O)N[C@@H](CCC([NH-])=O)C(=O)[O-])cc1	mol37410	Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1
12.9300003051758	QSARToolbox	-3	-4	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-]	mol37411	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
3.49000000953674	QSARToolbox	0	-1	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37412	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
4.98999977111816	QSARToolbox	-1	-2	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)O,O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	O=C(O)CC[C@H]([N-]C(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([N-]C(=O)c1ccccc1)C(=O)O	mol37412	O=C(O)CC[C@H](NC(=O)c1ccccc1)C(=O)O
10.6000003814697	QSARToolbox	0	-1	NCCCC[C@H](NC=O)C(=O)O,[NH3+]CCCC[C@H](NC=O)C(=O)[O-]	NCCCC[C@H]([N-]C=O)C(=O)O,NCCCC[C@H](NC=O)C(=O)[O-]	mol37414	NCCCC[C@H](NC=O)C(=O)O
6.67000007629395	QSARToolbox	0	-1	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C([N-][C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C([N-]CCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc([O-])c1O,O=C(NCCCC[N-]C(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O,O=C(N[C@@H](CCCCNC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1[O-],O=C([N-]CCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O	mol37415	O=C(NCCCCNC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
9.02000045776367	QSARToolbox	0	-1	O=CN[C@@H](CCCC[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-],O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	O=C[N-][C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1([O-])OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H]([O-])[C@@H](O)[C@@H]1O)C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-],O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1[O-])C(=O)O,O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H]([O-])[C@@H]1O)C(=O)O	mol37416	O=CN[C@@H](CCCCNC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
2.09999990463257	QSARToolbox	2	1	CSCC[C@H]([NH2+]Cc1ccccn1)C(O)=[OH+],CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)O,CSCC[C@H](NCc1cccc[nH+]1)C(O)=[OH+]	CSCC[C@H](NCc1ccccn1)C(O)=[OH+],CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)[O-],CSCC[C@H]([NH2+]Cc1ccccn1)C(=O)O,CSCC[C@H](NCc1cccc[nH+]1)C(=O)O	mol37417	CSCC[C@H](NCc1ccccn1)C(=O)O
7.17999982833862	QSARToolbox	0	-1	COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	COC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,COC(=O)[C@H](C[O-])NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1	mol37418	COC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
7.36999988555908	QSARToolbox	0	-1	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1,NC(=O)[C@H](C[O-])NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,[NH-]C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1,NC(=O)[C@H](CO)[N-]C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1	mol37419	NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
3.00999999046326	QSARToolbox	0	-1	C[NH2+][C@@H](CS(=O)(=O)O)C(=O)[O-],C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)O,CN[C@@H](CS(=O)(=O)O)C(=O)O	CN[C@@H](CS(=O)(=O)O)C(=O)[O-],C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)[O-],CN[C@@H](CS(=O)(=O)[O-])C(=O)O	mol37420	CN[C@@H](CS(=O)(=O)O)C(=O)O
3.28999996185303	QSARToolbox	0	-1	C[C@@H]([S-])C(=[OH+])N[C@@H](CS)C(=O)O,C[C@@H]([S-])C(=O)N[C@@H](CS)C(O)=[OH+],C[C@@H](S)C(=O)N[C@@H](CS)C(=O)O,C[C@@H](S)C(=[OH+])N[C@@H](C[S-])C(=O)O,C[C@@H]([S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],C[C@@H](S)C(=O)N[C@@H](C[S-])C(O)=[OH+]	C[C@@H]([S-])C(=O)N[C@@H](CS)C(=O)O,C[C@@H](S)C(=O)N[C@@H](C[S-])C(=O)O,C[C@@H](S)C(=O)N[C@@H](CS)C(=O)[O-],C[C@@H]([S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],C[C@@H]([S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,C[C@@H](S)C(=O)[N-][C@@H](CS)C(=O)O	mol37421	CC(S)C(=O)N[C@@H](CS)C(=O)O
11.0500001907349	QSARToolbox	-2	-3	O=C([O-])[C@H](C[S-])NS(=O)(=O)c1ccccc1,O=C([O-])[C@H](CS)[N-]S(=O)(=O)c1ccccc1,O=C(O)[C@H](C[S-])[N-]S(=O)(=O)c1ccccc1	O=C([O-])[C@H](C[S-])[N-]S(=O)(=O)c1ccccc1	mol37422	O=C(O)[C@H](CS)NS(=O)(=O)c1ccccc1
2.71000003814697	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(O)=[OH+])C(=O)O,NCC(=O)N[C@@H](CSSC[C@H](NC(=[OH+])CN)C(=O)O)C(=O)O	NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O	mol37423	NCC(=O)N[C@@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O
3.80999994277954	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccc(Br)cc1)C(=O)O,CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)[O-]	mol37424	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O
3.76999998092651	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)O	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)[O-],CC(=O)[N-][C@@H](CSc1ccc(Cl)cc1)C(=O)O	mol37425	CC(=O)N[C@@H](CSc1ccc(Cl)cc1)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccc(I)cc1)C(=O)O,CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)[O-]	mol37426	CC(=O)N[C@@H](CSc1ccc(I)cc1)C(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O	CC(=O)[N-][C@@H](CSc1ccccc1)C(=O)O,CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]	mol37427	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O
3.11999988555908	QSARToolbox	1	0	Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(O)=[OH+])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O	Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1[O-]	mol37428	Cc1ncc(CO)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1O
6.23999977111816	QSARToolbox	1	0	CCCCCCCCCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)OC,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])OC,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)OC	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC	mol37429	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
6.34999990463257	QSARToolbox	0	-1	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	CCCCCCCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)O,CCCCCCCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol37430	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
3.03999996185303	QSARToolbox	2	1	NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(O)=[OH+],[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+],[NH3+]CC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(O)=[OH+],NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)O,NCC(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,[NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=[OH+]	mol37431	NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O
6.46999979019165	QSARToolbox	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C,COC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C,COC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])OC(C)(C)C	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	mol37432	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C
3.10999989509583	QSARToolbox	3	2	CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,CC(C)(C)OC(=[OH+])N1CCC[C@H]1C(=[OH+])N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1	mol37433	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1
6.30000019073486	QSARToolbox	1	0	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O,COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=[OH+],COC(=[OH+])[C@H](Cc1c[nH]cn1)NC(C)=O	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O	mol37434	COC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
5.59999990463257	QSARToolbox	-1	-2	CC(=O)N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	CC(=O)N[C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)O	mol37435	CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
6.94999980926514	QSARToolbox	-1	-2	CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O	CC(=O)[N-][C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)O,CC(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-],CC(=O)[N-][C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	mol37436	CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
1.88999998569489	QSARToolbox	3	2	[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(O)=[OH+])CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1	[NH3+]c1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)[O-])CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CC[NH+](CC(=O)[O-])CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)[O-])[NH+](CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])N(CC[NH+](CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,[NH3+]c1ccc(C[C@@H](C(=O)[O-])[NH+](CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(O)=[OH+])CC(O)=[OH+])cc1,Nc1ccc(C[C@@H](C(O)=[OH+])N(CCN(CC(=O)O)CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)cc1,Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(O)=[OH+])CCN(CC(=O)O)CC(O)=[OH+])cc1,[NH3+]c1ccc(C[C@@H](C(=O)O)[NH+](CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1	mol37437	Nc1ccc(C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F	O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F,O=C(O)[C@H](Cc1ccc(O)cc1)[N-]C(=O)C(F)(F)F,O=C(O)[C@H](Cc1ccc([O-])cc1)NC(=O)C(F)(F)F	mol37438	O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F
8.14999961853027	QSARToolbox	0	-1	COc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1,COc1ccc(C[C@H](NC(=O)C[NH3+])C(=O)[O-])cc1	COc1ccc(C[C@H]([N-]C(=O)CN)C(=O)O)cc1,COc1ccc(C[C@H](NC(=O)CN)C(=O)[O-])cc1	mol37439	COc1ccc(C[C@H](NC(=O)CN)C(=O)O)cc1
10.0299997329712	QSARToolbox	0	-1	NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O	NC(=O)N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=O)[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,[NH-]C(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O,NC(=O)NNC(=O)[C@H](Cc1ccccc1)[N-]C=O	mol37440	NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC=O
8.38000011444092	QSARToolbox	0	-1	NC(=[SH+])N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=[SH+])NNC(=O)[C@H](Cc1ccccc1)[N-]C=O,NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O	NC(=S)N[N-]C(=O)[C@H](Cc1ccccc1)NC=O,NC(=S)[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,NC(=S)NNC(=O)[C@H](Cc1ccccc1)[N-]C=O,NC(=[SH+])N[N-]C(=O)[C@H](Cc1ccccc1)[N-]C=O,[NH-]C(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O	mol37441	NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O
8.81999969482422	QSARToolbox	0	-1	O=CNNC(=O)[C@H](Cc1ccccc1)NC=O	O=CN[N-]C(=O)[C@H](Cc1ccccc1)NC=O,O=C[N-]NC(=O)[C@H](Cc1ccccc1)NC=O,O=C[N-][C@@H](Cc1ccccc1)C(=O)NNC=O	mol37442	O=CNNC(=O)[C@H](Cc1ccccc1)NC=O
2.57999992370605	QSARToolbox	1	0	Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(O)=[OH+])c1O,Cc1ncc(C[OH2+])c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1[O-]	Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1[O-],Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O,Cc1ncc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)O)c1[O-],Cc1[nH+]cc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C[NH2+][C@@H](Cc2ccccc2)C(=O)[O-])c1[O-]	mol37443	Cc1ncc(CO)c(CN[C@@H](Cc2ccccc2)C(=O)O)c1O
6.17999982833862	QSARToolbox	0	-1	O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1,O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)C(=O)[O-])c1ccccc1	O=C(N[C@@H](Cc1nc2ccccc2[n-]1)C(=O)O)c1ccccc1,O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)[O-])c1ccccc1,O=C([N-][C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1	mol37444	O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
2.80999994277954	QSARToolbox	-1	-2	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)[O-],O=C(O)[C-](Cl)[C-](Cl)C(=O)O,O=C([O-])[C-](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)[O-]	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
1.42999994754791	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O	O=C([O-])[C@@H](Cl)[C@H](Cl)C(=O)O,O=C(O)[C-](Cl)[C@H](Cl)C(=O)O	mol37445	O=C(O)[C@@H](Cl)[C@H](Cl)C(=O)O
3.35999989509583	QSARToolbox	0	-1	O=C(O)C[C@@H](Cl)[C@H](Cl)CC(=O)O	O=C([O-])C[C@@H](Cl)[C@H](Cl)CC(=O)O	mol37446	O=C(O)C[C@@H](Cl)[C@H](Cl)CC(=O)O
8.10000038146973	QSARToolbox	0	-1	CC[C@](C)(S)[C@H](N)C(=O)O,CC[C@](C)([S-])[C@H](N)C(O)=[OH+],CC[C@](C)([S-])[C@H]([NH3+])C(=O)O,CC[C@](C)(S)[C@H]([NH3+])C(=O)[O-]	CC[C@](C)(S)[C@H](N)C(=O)[O-],CC[C@](C)([S-])[C@H](N)C(=O)O,CC[C@](C)([S-])[C@H]([NH3+])C(=O)[O-]	mol37447	CCC(C)(S)[C@H](N)C(=O)O
1.54999995231628	QSARToolbox	1	0	N[C@H](C(O)=[OH+])[C@@H](O)C(F)(F)F,[NH3+][C@H](C(=O)O)[C@@H](O)C(F)(F)F,N[C@H](C(=O)O)[C@@H]([OH2+])C(F)(F)F	[NH3+][C@H](C(=O)[O-])[C@@H](O)C(F)(F)F,N[C@H](C(=O)O)[C@@H](O)C(F)(F)F	mol37448	N[C@H](C(=O)O)[C@@H](O)C(F)(F)F
3.0699999332428	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol37449	CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
8.30000019073486	QSARToolbox	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.12	AttenGpKa training set	1	0	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+],CC(C)C[C@@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.38	AttenGpKa training set	0	-1	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.35	AttenGpKa training set	-1	-2	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@@H](N)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29478	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.4300000667572	QSARToolbox	1	0	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-],CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O	mol37450	CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
2.64000010490417	QSARToolbox	1	0	CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(O)=[OH+])[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)O)[C@H]2SC1	mol37451	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1
3.09999990463257	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)[O-])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](C(=O)[O-])[NH+]=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](C(=O)[O-])N=C(CCC[C@@H]([NH3+])C(=O)[O-])N2[C@H]1C(=O)O	mol37452	CC1(C)SC2C(C(=O)O)N=C(CCC[C@@H](N)C(=O)O)N2[C@H]1C(=O)O
8.10999965667725	QSARToolbox	1	0	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	NCCCC[C@@H]([NH3+])C(=O)N[O-],N[C@H](CCCC[NH3+])C(=O)N[O-],NCCCC[C@@H](N)C(=O)NO	mol31411	NCCCC[C@@H](N)C(=O)NO
7.98000001907349	QSARToolbox	2	1	NCCCC[C@@H]([NH3+])C(=[OH+])NO,[NH3+]CCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=[OH+])NO	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	mol31411	NCCCC[C@@H](N)C(=O)NO
7.93	AttenGpKa training set	2	1	NCCCC[C@@H]([NH3+])C(=[OH+])NO,[NH3+]CCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=[OH+])NO	[NH3+]CCCC[C@@H]([NH3+])C(=O)N[O-],NCCCC[C@@H]([NH3+])C(=O)NO,N[C@H](CCCC[NH3+])C(=O)NO,NCCCC[C@@H](N)C(=[OH+])NO	mol31411	NCCCC[C@@H](N)C(=O)NO
9.35000038146973	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol37453	N[C@H](Cc1ccc(O)cc1)C(=O)NO
10.3000001907349	QSARToolbox	-1	-2	CC[C@](C)(S)[C@H]([N-]C(C)=O)C(=O)O,CC[C@](C)(S)[C@H](NC(C)=O)C(=O)[O-],CC[C@](C)([S-])[C@H](NC(C)=O)C(=O)O	CC[C@](C)([S-])[C@H]([N-]C(C)=O)C(=O)O,CC[C@](C)([S-])[C@H](NC(C)=O)C(=O)[O-],CC[C@](C)(S)[C@H]([N-]C(C)=O)C(=O)[O-]	mol37454	CCC(C)(S)[C@H](NC(C)=O)C(=O)O
3.59999990463257	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)c1ccccc1	O=C([O-])[C@@H](O)[C@@H](O)c1ccccc1,O=C(O)[C@@H](O)[C@@H]([O-])c1ccccc1,O=C(O)[C@@H]([O-])[C@@H](O)c1ccccc1,O=C(O)[C-](O)[C@@H](O)c1ccccc1	mol37455	O=C(O)[C@@H](O)[C@@H](O)c1ccccc1
2.72000002861023	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	O=C(O)[C-](O)[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C(O)[C@@H]([O-])[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C1O[C@H]([C@H](O)C(=O)O)[C@H](O)[C-]1O,O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H]([O-])[C@H]1O,O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O,O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1[O-]	mol37456	O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
3.64000010490417	QSARToolbox	0	-1	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C-](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-],CCOC(=O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)C(=O)O,CCOC(=O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)C(=O)O,CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])C(=O)O,CCOC(=O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	mol37457	CCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)c1ccccc1	O=C(O)[C@@H]([O-])[C@H](O)c1ccccc1,O=C([O-])[C@@H](O)[C@H](O)c1ccccc1,O=C(O)[C-](O)[C@H](O)c1ccccc1,O=C(O)[C@@H](O)[C@H]([O-])c1ccccc1	mol37458	O=C(O)[C@@H](O)[C@H](O)c1ccccc1
4.01999998092651	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@H](O)[C@H](O)CO	O=C(O)[C@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)[C-](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@H](O)C[O-],O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@H]([O-])CO,O=C(O)[C@H]([O-])[C@H](O)[C@H](O)CO	mol37459	O=C(O)[C@H](O)[C@H](O)[C@H](O)CO
5.51000022888184	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H]([O-])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)C[O-])N1	mol37460	O=C(O)[C@@H]1CSC([C@H](O)[C@H](O)[C@H](O)CO)N1
2.05999994277954	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H]([OH2+])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)C[OH2+])N1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	mol37460	O=C(O)[C@@H]1CSC([C@H](O)[C@H](O)[C@H](O)CO)N1
2.96000003814697	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@H](O)CO,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-]	mol37461	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
1.75999999046326	QSARToolbox	1	0	O=C(CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(O)=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+],O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,O=C(O)C[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO	O=C([O-])C[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol37462	O=C(O)CN(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
2.72000002861023	QSARToolbox	1	0	O=C(O)CNCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO,O=C(O)CNCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)C[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CNCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO,O=C(CNCC(O)=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO,O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+]	O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([O-])C[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol37463	O=C(O)CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
2.66000008583069	QSARToolbox	1	0	CC(C)[C@H](NCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=[OH+],CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])C(=O)O,CC(C)[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O,CC(C)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O,CC(C)[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O	CC(C)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	mol37464	CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
5.36999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H]([O-])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H]([O-])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)C[O-])N1,O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N1	mol37465	O=C(O)[C@@H]1CSC([C@@H](O)[C@H](O)[C@H](O)CO)N1
5.53000020980835	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@@H](C[C@@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H]([O-])CO)N1,O=C([O-])[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@@H](C[C@@H]([O-])[C@H](O)[C@H](O)CO)N1	mol37466	O=C(O)[C@@H]1CSC(C[C@@H](O)[C@H](O)[C@H](O)CO)N1
8.9399995803833	QSARToolbox	0	-1	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(NO)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(NO)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(NO)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(N[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([N-]O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol31443	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
8.94	AttenGpKa training set	0	-1	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(NO)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(NO)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(NO)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(N[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([N-]O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol31443	O=C(NO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
5.36999988555908	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N1	mol37467	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
2.14000010490417	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)N1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	mol37467	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
1.87000000476837	QSARToolbox	1	0	O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)c1ccncc1,O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])c1ccncc1,O=C(NN=C[C@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)c1ccncc1,O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cc[nH+]cc1,O=C(NN=C[C@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=NNC(=[OH+])c1ccncc1,O=C(NN=C[C@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)c1ccncc1,O=C(N[NH+]=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	mol37468	O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1
3.38000011444092	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)[C@H](O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(O)[C-](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(O)[C@H]([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	mol37469	O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
5.28000020980835	QSARToolbox	1	0	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1[nH]c2ccccc2[nH+]1,OC[C@@H](O)[C@@H]([OH2+])[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]([OH2+])c1nc2ccccc2[nH]1,O[C@@H]([C@H](O)[C@@H](O)c1nc2ccccc2[nH]1)[C@H](O)C[OH2+],OC[C@@H]([OH2+])[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1,OC[C@@H](O)[C@@H](O)[C@H]([OH2+])[C@@H](O)c1nc2ccccc2[nH]1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1	mol37470	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)c1nc2ccccc2[nH]1
4.30000019073486	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@H]([C@@H](O)[C@H]([O-])[C@H](O)CO)C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@H]([C@@H]([O-])[C@H](O)[C@H](O)CO)C(O)=C1O,O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)C[O-])C(O)=C1O	mol37471	O=C1O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
5.23000001907349	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N1	mol37472	O=C(O)[C@@H]1CSC([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
2.15000009536743	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)N1,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@@H]([OH2+])[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1	mol37472	O=C(O)[C@@H]1CSC([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1
0.839999973773956	QSARToolbox	0	-1	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-]	mol29028	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
0.84	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-]	mol29028	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
5.67	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-]	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])C[O-],O=C[C-]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H]([O-])CO,O=C[C@H]([O-])[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)CO,O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](OP(=O)(O)O)[C@H]([O-])[C@H](O)CO	mol29028	O=C[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO
8.55000019073486	QSARToolbox	-1	-2	O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C(=O)C1=O,O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C(=O)C1=O,O=C1O[C-]([C@H](O)[C@H](O)CO)C(=O)C1=O,O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C(=O)C1=O	O=C1O[C@@H]([C@H]([O-])[C@H](O)C[O-])C(=O)C1=O,O=C1O[C-]([C@H](O)[C@H](O)C[O-])C(=O)C1=O,O=C1O[C-]([C@H](O)[C@H]([O-])CO)C(=O)C1=O,O=C1O[C-]([C@H]([O-])[C@H](O)CO)C(=O)C1=O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])CO)C(=O)C1=O,O=C1O[C@@H]([C@H](O)[C@H]([O-])C[O-])C(=O)C1=O	mol37473	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(=O)C1=O
4.26000022888184	QSARToolbox	0	-1	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1[O-]	mol31224	O=C1O[C@@H]([C@H](O)[C@H](O)CO)C(O)=C1O
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8.80000019073486	QSARToolbox	-1	-2	O=C1O[C-]([C@H](O)CO)C(=O)C1=O,O=C1O[C@H]([C@H](O)C[O-])C(=O)C1=O,O=C1O[C@H]([C@H]([O-])CO)C(=O)C1=O	O=C1O[C-]([C@H]([O-])CO)C(=O)C1=O,O=C1O[C@H]([C@H]([O-])C[O-])C(=O)C1=O,O=C1O[C-]([C@H](O)C[O-])C(=O)C1=O	mol37475	O=C1O[C@H]([C@H](O)CO)C(=O)C1=O
9.32999992370606	QSARToolbox	0	-1	[O-][C@H](CO)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O,OC[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=[SH+])N[C@H]2O[C@@H]1[C@H](O)CO,[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O	[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O,[O-][C@@H]1[C@H]2OC(=S)N[C@H]2O[C@@H]1[C@H](O)CO,OC[C@@H](O)[C@H]1O[C@@H]2[N-]C(=S)O[C@@H]2[C@H]1O,[O-]C[C@@H](O)[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1[O-],[O-][C@@H]1[C@H]2OC(=[SH+])N[C@H]2O[C@@H]1[C@H]([O-])CO,[O-]C[C@@H]([O-])[C@H]1O[C@@H]2NC(=[SH+])O[C@@H]2[C@H]1O,[O-][C@H](CO)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O	mol37476	OC[C@@H](O)[C@H]1O[C@@H]2NC(=S)O[C@@H]2[C@H]1O
5.32000017166138	QSARToolbox	0	-1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([O-])CO)N1	mol37477	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@H](O)CO)N1
2.23000001907349	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)C[OH2+])N1,OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@H](O)CO)N1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1	mol37478	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)CO)N1
11.5	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCC[NH+]2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1	mol37480	O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCCN2CCOCCN(CCC3)CCOCC2)cc1
11.1000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CC[NH+]2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1,O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1	O=[N+]([O-])c1ccc(/N=N/c2cc3c([O-])c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1	mol37482	O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)CCN2CCOCCOCCN(CCOCCOCC2)CC3)cc1
10.960000038147	QSARToolbox	0	-1	Oc1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2,[O-]c1c2cccc1COCC[NH+]1CCOCCOCCN(CCOCCOCC1)CCOC2	[O-]c1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2	mol37483	Oc1c2cccc1COCCN1CCOCCOCCN(CCOCCOCC1)CCOC2
10.1599998474121	QSARToolbox	0	-1	[O-]c1c2cccc1COCC[NH2+]CCOCCOCCNCCOC2,Oc1c2cccc1COCCNCCOCCOCCNCCOC2	[O-]c1c2cccc1COCCNCCOCCOCCNCCOC2	mol37484	Oc1c2cccc1COCCNCCOCCOCCNCCOC2
6.80000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37485	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
6.5	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOCCOCCOC2	mol37486	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOCCOC2
6.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37487	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
10.5	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOCCOCCOC2	mol37488	Oc1c2cccc1COCCOCCOCCOCCOCCOC2
10.3999996185303	QSARToolbox	0	-1	O=C1OC(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21	O=C1OC(c2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21	mol37489	O=C1OC(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)(c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c2ccccc21
6.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOCCOC2	mol37490	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOCCOC2
7.0	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37491	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOCCOC3)c([N+](=O)[O-])c1
10.6000003814697	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOCCOC2	mol37492	Oc1c2cccc1COCCOCCOCCOCCOC2
6.80000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOC2	O=[N+]([O-])c1cc2c([O-])c(c1)COCCOCCOCCOC2	mol37493	O=[N+]([O-])c1cc2c(O)c(c1)COCCOCCOCCOC2
7.30000019073486	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1	mol37494	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1
10.8000001907349	QSARToolbox	0	-1	Oc1c2cccc1COCCOCCOCCOC2	[O-]c1c2cccc1COCCOCCOCCOC2	mol37495	Oc1c2cccc1COCCOCCOCCOC2
7.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([NH+]=Nc2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=[NH+]c2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOC3)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N=Nc2cc3c([O-])c(c2)COCCOCCOC3)c([N+](=O)[O-])c1	mol37496	O=[N+]([O-])c1ccc(N=Nc2cc3c(O)c(c2)COCCOCCOC3)c([N+](=O)[O-])c1
10.3000001907349	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
13.0	QSARToolbox	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
0.0	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
14.0	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
10.3	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2,O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)C2	O=[N+]([O-])c1cc2c([O-])c(c1)Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	mol31049	O=[N+]([O-])c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
6.57999992370606	QSARToolbox	-4	-5	O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2	O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C(O)COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1[O-])C2,O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1[O-])C2	mol37497	O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
10.6999998092651	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2	mol37498	Oc1c2cccc1OCCOCCOCCOCCOCCOCCOCCO2
10.8000001907349	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCOCCO2	mol37499	Oc1c2cccc1OCCOCCOCCOCCOCCOCCO2
10.8999996185303	QSARToolbox	0	-1	Oc1c2cccc1OCCOCCOCCOCCOCCO2	[O-]c1c2cccc1OCCOCCOCCOCCOCCO2	mol37500	Oc1c2cccc1OCCOCCOCCOCCOCCO2
10.8500003814697	QSARToolbox	-1	-2	[O-]c1c2ccccc2c(O)c2cccc(N3CCOCC3)c12,[O-]c1c2ccccc2c([O-])c2c([NH+]3CCOCC3)cccc12,[O-]c1c2ccccc2c(O)c2c(N3CCOCC3)cccc12	[O-]c1c2ccccc2c([O-])c2c(N3CCOCC3)cccc12	mol37501	Oc1c2ccccc2c(O)c2c(N3CCOCC3)cccc12
7.92000007629395	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c(O)c2c1,O=S(=O)(O)c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
7.675	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c(O)c2c1,O=S(=O)(O)c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
11.1	AttenGpKa training set	-2	-3	O=S(=O)(O)c1ccc2c([O-])c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c(O)c3ccccc3c([O-])c2c1,O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c(O)c2c1	O=S(=O)([O-])c1ccc2c([O-])c3ccccc3c([O-])c2c1	mol30890	O=S(=O)(O)c1ccc2c(O)c3ccccc3c(O)c2c1
6.6399998664856	QSARToolbox	0	-1	Oc1cc(I)c(I)c(I)c1	[O-]c1cc(I)c(I)c(I)c1	mol37502	Oc1cc(I)c(I)c(I)c1
9.13000011444092	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43,O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc([O-])c4ccc1c2c43	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34	mol37503	O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
6.59999990463257	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c4ccc1c2c43,O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c4ccc1c2c34,O=S(=O)([O-])c1cc(O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc([O-])c4ccc1c2c43	O=S(=O)([O-])c1cc([O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c34	mol37503	O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
11.0	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(C=[NH+]c2ccc(Br)cc2)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12	mol37504	O=S(=O)(O)c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12
8.19999980926514	QSARToolbox	-1	-2	O=S(=O)(O)c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12,O=S(=O)([O-])c1cc([O-])c(C=[NH+]c2ccc(Br)cc2)c2ccccc12	O=S(=O)([O-])c1cc([O-])c(C=Nc2ccc(Br)cc2)c2ccccc12	mol37504	O=S(=O)(O)c1cc(O)c(C=Nc2ccc(Br)cc2)c2ccccc12
1.79999995231628	QSARToolbox	0	-1	""	""	mol37505	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O
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(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-])CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O,O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-])c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc([O-])c1O,O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O)CCNC(=O)c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O)c1cc(S(=O)(=O)O)cc(O)c1[O-],O=C(NCC[NH+](CCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1O	mol37506	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(O)c1O)CCNC(=O)c1cc(S(=O)(=O)O)c2cccnc2c1O)c1cc(S(=O)(=O)O)cc(O)c1O
0.25	QSARToolbox	0	-1	O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1[nH+]ccs1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1[nH+]ccs1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=[NH+]c1nccs1,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=[NH+]c1nccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1[NH+]=Nc1nccs1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=[NH+]c1nccs1,O=S(=O)(O)c1cc([O-])c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1[NH+]=Nc1nccs1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1[nH+]ccs1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=[NH+]c1nccs1,O=S(=O)(O)c1cc(O)c2c([O-])c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c(O)c1N=Nc1nccs1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3[nH+]ccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c([NH+]=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=[NH+]c3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1[nH+]ccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=[NH+]c1nccs1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c([NH+]=Nc3nccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=[NH+]c1nccs1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1[NH+]=Nc1nccs1,O=S(=O)(O)c1cc([O-])c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3[nH+]ccs3)c(S(=O)(=O)O)cc2c1	mol37507	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3nccs3)c(S(=O)(=O)O)cc2c1
11.3999996185303	QSARToolbox	-2	-3	O=S(=O)([O-])c1cccc2cc([O-])c(O)cc12,O=S(=O)(O)c1cccc2cc([O-])c([O-])cc12,O=S(=O)([O-])c1cccc2cc(O)c([O-])cc12	O=S(=O)([O-])c1cccc2cc([O-])c([O-])cc12	mol37508	O=S(=O)(O)c1cccc2cc(O)c(O)cc12
8.44999980926514	QSARToolbox	-1	-2	O=C(CC(=O)c1cc2ccccc2cc1[O-])c1ccco1,O=C([CH-]C(=O)c1cc2ccccc2cc1O)c1ccco1	O=C([CH-]C(=O)c1cc2ccccc2cc1[O-])c1ccco1	mol37509	O=C(CC(=O)c1cc2ccccc2cc1O)c1ccco1
9.60000038146973	QSARToolbox	-1	-2	[O-]c1ccc(Br)cc1C=Nc1ccccc1O,[O-]c1ccc(Br)cc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1N=Cc1cc(Br)ccc1O	[O-]c1ccc(Br)cc1C=Nc1ccccc1[O-]	mol37510	Oc1ccc(Br)cc1C=Nc1ccccc1O
7.55000019073486	QSARToolbox	0	-1	O=C(Oc1ccccc1)c1ccc(O)cc1O	O=C(Oc1ccccc1)c1ccc([O-])cc1O,O=C(Oc1ccccc1)c1ccc(O)cc1[O-]	mol30723	O=C(Oc1ccccc1)c1ccc(O)cc1O
10.76	AttenGpKa training set	-1	-2	O=C(Oc1ccccc1)c1ccc([O-])cc1O,O=C(Oc1ccccc1)c1ccc(O)cc1[O-]	O=C(Oc1ccccc1)c1ccc([O-])cc1[O-]	mol30723	O=C(Oc1ccccc1)c1ccc(O)cc1O
10.539999961853	QSARToolbox	-2	-3	[O-]c1ccc(C=Nc2ccccc2[O-])c(O)c1,[O-]c1ccc(C=Nc2ccccc2O)c([O-])c1,[O-]c1ccc(C=[NH+]c2ccccc2[O-])c([O-])c1,[O-]c1cc(O)ccc1C=Nc1ccccc1[O-]	[O-]c1ccc(C=Nc2ccccc2[O-])c([O-])c1	mol11858	Oc1ccc(C=Nc2ccccc2O)c(O)c1
9.47000026702881	QSARToolbox	0	-1	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1	O=C1CNC(=O)[C@H](Cc2ccc([O-])cc2)N1,O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)[N-]1,O=C1C[N-]C(=O)[C@H](Cc2ccc(O)cc2)N1	mol37512	O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)N1
6.42999982833862	QSARToolbox	-1	-2	O=C(Nc1nnn[nH]1)c1cc(Cl)ccc1[O-],O=C(Nc1nnn[n-]1)c1cc(Cl)ccc1O,O=C([N-]c1nnn[nH]1)c1cc(Cl)ccc1O	O=C([N-]c1nnn[nH]1)c1cc(Cl)ccc1[O-],O=C([N-]c1nnn[n-]1)c1cc(Cl)ccc1O,O=C(Nc1nnn[n-]1)c1cc(Cl)ccc1[O-]	mol37513	O=C(Nc1nnn[nH]1)c1cc(Cl)ccc1O
9.60000038146973	QSARToolbox	0	-1	Oc1ccc(Cl)cc1C=Nc1ccccc1,[O-]c1ccc(Cl)cc1C=[NH+]c1ccccc1	[O-]c1ccc(Cl)cc1C=Nc1ccccc1	mol37514	Oc1ccc(Cl)cc1C=Nc1ccccc1
9.6899995803833	QSARToolbox	-1	-2	[O-]c1ccc(Cl)cc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1C=[NH+]c1ccccc1[O-]	[O-]c1ccc(Cl)cc1C=Nc1ccccc1[O-]	mol37515	Oc1ccc(Cl)cc1C=Nc1ccccc1O
7.40000009536743	QSARToolbox	-1	-2	O=C1C(Br)=CC(=[NH+]c2ccc([O-])cc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=Nc2ccc([O-])cc2S(=O)(=O)O)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])cc2S(=O)(=O)[O-])C=C1Br	mol37516	O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)O)C=C1Br
8.75	QSARToolbox	0	-1	[O-]c1ccc(N=CC=CC=C[NH2+]c2ccc(O)cc2)cc1,[O-]c1ccc([NH+]=CC=CC=C[NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(NC=CC=CC=[NH+]c2ccc(O)cc2)cc1,Oc1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1,[O-]c1ccc([NH+]=CC=CC=CNc2ccc(O)cc2)cc1,[O-]c1ccc([NH2+]C=CC=CC=Nc2ccc(O)cc2)cc1	[O-]c1ccc(NC=CC=CC=[NH+]c2ccc([O-])cc2)cc1,[O-]c1ccc(NC=CC=CC=Nc2ccc(O)cc2)cc1,[O-]c1ccc(N=CC=CC=C[NH2+]c2ccc([O-])cc2)cc1,[O-]c1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1	mol37517	Oc1ccc(N=CC=CC=CNc2ccc(O)cc2)cc1
7.11999988555908	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(O)ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1[NH2+]c1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc(O)ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc(O)ccc1Nc1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1Nc1cc(Br)c(O)c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1	O=S(=O)([O-])c1cc(O)ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)(O)c1cc([O-])ccc1Nc1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1[NH2+]c1cc(Br)c([O-])c(Br)c1,O=S(=O)([O-])c1cc([O-])ccc1Nc1cc(Br)c(O)c(Br)c1	mol37518	O=S(=O)(O)c1cc(O)ccc1Nc1cc(Br)c(O)c(Br)c1
7.0	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2cc(Br)c(O)c(Br)c2)cc1,Oc1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1,[O-]c1c(Br)cc([NH2+]c2ccc(O)cc2)cc1Br	[O-]c1c(Br)cc(Nc2ccc(O)cc2)cc1Br,[O-]c1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1,[O-]c1ccc([NH2+]c2cc(Br)c([O-])c(Br)c2)cc1	mol37519	Oc1ccc(Nc2cc(Br)c(O)c(Br)c2)cc1
7.01000022888184	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c(O)c(Br)c2)ccc1[O-],O=S(=O)(O)c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1O,O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1O,O=S(=O)(O)c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1O,O=S(=O)(O)c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1[O-]	O=S(=O)([O-])c1cc([NH2+]c2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)(O)c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1[O-],O=S(=O)([O-])c1cc(Nc2cc(Br)c([O-])c(Br)c2)ccc1O	mol37520	O=S(=O)(O)c1cc(Nc2cc(Br)c(O)c(Br)c2)ccc1O
7.0	QSARToolbox	0	-1	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1,[O-]c1c(Cl)cc([NH2+]c2ccc(O)cc2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c(O)c(Cl)c2)cc1	[O-]c1c(Cl)cc(Nc2ccc(O)cc2)cc1Cl,[O-]c1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2cc(Cl)c([O-])c(Cl)c2)cc1	mol37521	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1
7.05000019073486	QSARToolbox	0	-1	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl,[O-]c1c(Cl)cc([NH2+]c2ccc(O)c(Cl)c2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c(O)c(Cl)c2)cc1Cl	[O-]c1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl,[O-]c1c(Cl)cc(Nc2ccc(O)c(Cl)c2)cc1Cl,[O-]c1ccc([NH2+]c2cc(Cl)c([O-])c(Cl)c2)cc1Cl	mol37522	Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1Cl
8.52000045776367	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1Br,[O-]c1ccc([NH2+]c2ccc(O)c(Br)c2)cc1,Oc1ccc(Nc2ccc(O)c(Br)c2)cc1	[O-]c1ccc([NH2+]c2ccc([O-])c(Br)c2)cc1,[O-]c1ccc(Nc2ccc(O)c(Br)c2)cc1,[O-]c1ccc(Nc2ccc(O)cc2)cc1Br	mol37523	Oc1ccc(Nc2ccc(O)c(Br)c2)cc1
8.4399995803833	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2)cc1Cl,Oc1ccc(Nc2ccc(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2ccc(O)c(Cl)c2)cc1	[O-]c1ccc(Nc2ccc(O)cc2)cc1Cl,[O-]c1ccc(Nc2ccc(O)c(Cl)c2)cc1,[O-]c1ccc([NH2+]c2ccc([O-])c(Cl)c2)cc1	mol37524	Oc1ccc(Nc2ccc(O)c(Cl)c2)cc1
8.96000003814697	QSARToolbox	0	-1	[O-]c1ccc([NH2+]c2ccc(O)cc2Br)cc1,[O-]c1ccc([NH2+]c2ccc(O)cc2)c(Br)c1,Oc1ccc(Nc2ccc(O)cc2Br)cc1	[O-]c1ccc(Nc2ccc(O)cc2Br)cc1,[O-]c1ccc(Nc2ccc(O)cc2)c(Br)c1,[O-]c1ccc([NH2+]c2ccc([O-])cc2Br)cc1	mol37525	Oc1ccc(Nc2ccc(O)cc2Br)cc1
10.9200000762939	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc([NH2+]c3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc(O)cc3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc([NH2+]c3ccc([O-])cc3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3ccc([O-])cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21	mol37526	O=S1(=O)OC(c2ccc(Nc3ccc(O)cc3)cc2)(c2ccc(Nc3ccc(O)cc3)cc2)c2ccccc21
6.31899976730347	QSARToolbox	0	-1	[O-]c1ccc(Nc2[nH]nn[nH+]2)cc1,[O-]c1ccc(Nc2nn[nH+][nH]2)cc1,Oc1ccc(Nc2nnn[nH]2)cc1,[O-]c1ccc([NH2+]c2nnn[nH]2)cc1,[O-]c1ccc(Nc2n[nH+]n[nH]2)cc1	Oc1ccc(Nc2nnn[n-]2)cc1,[O-]c1ccc(Nc2nnn[nH]2)cc1,Oc1ccc([N-]c2nnn[nH]2)cc1	mol37527	Oc1ccc(Nc2nnn[nH]2)cc1
13.3000001907349	QSARToolbox	-2	-3	O=C(/C=C([O-])/C=C/c1ccc([O-])cc1)/C=C/c1ccc(O)cc1,O=C(/C=C(O)/C=C/c1ccc([O-])cc1)/C=C/c1ccc([O-])cc1,O=C(/C=C([O-])/C=C/c1ccc(O)cc1)/C=C/c1ccc([O-])cc1	O=C(/C=C([O-])/C=C/c1ccc([O-])cc1)/C=C/c1ccc([O-])cc1	mol37528	O=C(C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
10.460000038147	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol37529	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
7.40000009536743	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc(/[NH+]=N/c3ccc(Cl)cc3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(/N=N/c3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(/N=[NH+]/c3ccc(Cl)cc3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(/N=N/c3ccc(Cl)cc3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(/N=N/c3ccc(Cl)cc3)c2c1	mol37530	O=S(=O)(O)c1ccc2c(O)ccc(/N=N/c3ccc(Cl)cc3)c2c1
7.80999994277954	QSARToolbox	-1	-2	N#Cc1ccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,[NH+]#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)cc1,N#Cc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)cc1,N#Cc1ccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	N#Cc1ccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)cc1	mol37531	N#Cc1ccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1
10.3999996185303	QSARToolbox	-1	-2	[O-]c1ccc(/[NH+]=N/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccc2c(c1)Cc1ccccc1-2,[O-]c1ccc(/N=[NH+]/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,Oc1ccc(/N=N/c2ccc3c(c2)[cH-]c2ccccc23)c(O)c1,[O-]c1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c(O)c1	[O-]c1ccc(/N=N/c2ccc3c(c2)[cH-]c2ccccc23)c(O)c1,[O-]c1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccc2c(c1)[cH-]c1ccccc12	mol37532	Oc1ccc(/N=N/c2ccc3c(c2)Cc2ccccc2-3)c(O)c1
7.48999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([O-])ccc(/[NH+]=N/c3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c([O-])ccc(/N=[NH+]/c3cccc(Cl)c3)c2c1,O=S(=O)(O)c1ccc2c([O-])ccc(/N=N/c3cccc(Cl)c3)c2c1,O=S(=O)([O-])c1ccc2c(O)ccc(/N=N/c3cccc(Cl)c3)c2c1	O=S(=O)([O-])c1ccc2c([O-])ccc(/N=N/c3cccc(Cl)c3)c2c1	mol37533	O=S(=O)(O)c1ccc2c(O)ccc(/N=N/c3cccc(Cl)c3)c2c1
7.46999979019165	QSARToolbox	-1	-2	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(/N=[NH+]/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1,O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)O)cc23)c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])c3ccc(S(=O)(=O)[O-])cc23)c1	mol37534	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1
5.40999984741211	QSARToolbox	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
2.75999999046326	QSARToolbox	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
5.5	AttenGpKa training set	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
12.04	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=[NH+]/c2ccccn2)c([O-])c1,[O-]c1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c([O-])c1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccn1	[O-]c1ccc(/N=N/c2ccccn2)c([O-])c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
3.07	AttenGpKa training set	1	0	[O-]c1cc(O)ccc1/N=[NH+]/c1cccc[nH+]1,Oc1ccc(/N=[NH+]/c2ccccn2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c(O)c1,Oc1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1cccc[nH+]1,[O-]c1ccc(/[NH+]=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccn2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccn1,[O-]c1ccc(/[NH+]=N/c2cccc[nH+]2)c([O-])c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccn1,[O-]c1cc(O)ccc1/N=N/c1cccc[nH+]1,[O-]c1ccc(/N=N/c2cccc[nH+]2)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccn2)c([O-])c1,Oc1ccc(/N=N/c2ccccn2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccn2)c(O)c1,[O-]c1ccc(/N=[NH+]/c2cccc[nH+]2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccn2)c(O)c1	mol30685	Oc1ccc(/N=N/c2ccccn2)c(O)c1
7.19999980926514	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c2c(S(=O)(=O)[O-])cccc12,O=[N+]([O-])c1ccc([O-])c2c(S(=O)(=O)O)cccc12	O=[N+]([O-])c1ccc([O-])c2c(S(=O)(=O)[O-])cccc12	mol37535	O=[N+]([O-])c1ccc(O)c2c(S(=O)(=O)O)cccc12
10.3299999237061	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc(O)cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc([O-])cc2)cc1	mol37536	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccc(O)cc2)cc1
8.60000038146973	QSARToolbox	0	-1	[O-]c1ccc(-c2[nH+]c3ccccc3s2)cc1,Oc1ccc(-c2nc3ccccc3s2)cc1	[O-]c1ccc(-c2nc3ccccc3s2)cc1	mol37537	Oc1ccc(-c2nc3ccccc3s2)cc1
8.01000022888184	QSARToolbox	-1	-2	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
7.82000017166138	QSARToolbox	-1	-2	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
1.03	AttenGpKa training set	0	-1	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1	O=C1C=CC(=C(c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1	mol30958	O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1
8.19999980926514	QSARToolbox	-1	-2	O=C(/C=C/c1ccc(O)cc1O)c1ccc([O-])cc1,O=C(/C=C/c1ccc([O-])cc1O)c1ccc(O)cc1,O=C(/C=C/c1ccc(O)cc1[O-])c1ccc(O)cc1	O=C(/C=C/c1ccc([O-])cc1O)c1ccc([O-])cc1,O=C(/C=C/c1ccc(O)cc1[O-])c1ccc([O-])cc1,O=C(/C=C/c1ccc([O-])cc1[O-])c1ccc(O)cc1	mol37538	O=C(/C=C/c1ccc(O)cc1O)c1ccc(O)cc1
9.0	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccccc1C(O)(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C([O-])(c1ccc(O)cc1)c1ccc(O)cc1	O=S(=O)([O-])c1ccccc1C([O-])(c1ccc(O)cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc([O-])cc1,O=S(=O)([O-])c1ccccc1C(O)(c1ccc([O-])cc1)c1ccc(O)cc1,O=S(=O)(O)c1ccccc1C([O-])(c1ccc([O-])cc1)c1ccc(O)cc1	mol37539	O=S(=O)(O)c1ccccc1C(O)(c1ccc(O)cc1)c1ccc(O)cc1
5.94999980926514	QSARToolbox	-1	-2	O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br,O=C1C=C/C(=C(/c2ccc([O-])cc2)c2ccccc2S(=O)(=O)O)C=C1Br	O=C1C=C/C(=C(/c2ccc([O-])cc2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol37540	O=C1C=C/C(=C(/c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1Br
7.0	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol37541	O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
8.78999996185303	QSARToolbox	0	-1	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])ccc21,O=C1C[C@@H](c2ccc([O-])cc2)Oc2cc(O)ccc21,O=C1[CH-][C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	mol37542	O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21
7.92999982833862	QSARToolbox	0	-1	[O-]c1ccc(C=[NH+]CC[NH+]=Cc2ccc([O-])cc2)cc1,Oc1ccc(C=NCCN=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=NCC[NH+]=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=[NH+]CCN=Cc2ccc(O)cc2)cc1	[O-]c1ccc(C=NCCN=Cc2ccc(O)cc2)cc1,[O-]c1ccc(C=NCC[NH+]=Cc2ccc([O-])cc2)cc1	mol37543	Oc1ccc(C=NCCN=Cc2ccc(O)cc2)cc1
7.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccccc1[NH+]=Cc1ccc([O-])cc1,O=C(O)c1ccccc1N=Cc1ccc(O)cc1,O=C([O-])c1ccccc1[NH+]=Cc1ccc(O)cc1	O=C([O-])c1ccccc1[NH+]=Cc1ccc([O-])cc1,O=C([O-])c1ccccc1N=Cc1ccc(O)cc1,O=C(O)c1ccccc1N=Cc1ccc([O-])cc1	mol37544	O=C(O)c1ccccc1N=Cc1ccc(O)cc1
5.69999980926514	QSARToolbox	0	-1	O=C1C(Br)=CC(=Nc2ccc(O)cc2)C=C1Br,O=C1C(Br)=CC(=[NH+]c2ccc([O-])cc2)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])cc2)C=C1Br	mol37545	O=C1C(Br)=CC(=Nc2ccc(O)cc2)C=C1Br
7.0	QSARToolbox	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])cc2)C=C1Cl,O=C1C=CC(=Nc2ccc(O)cc2)C=C1Cl	O=C1C=CC(=Nc2ccc([O-])cc2)C=C1Cl	mol37546	O=C1C=CC(=Nc2ccc(O)cc2)C=C1Cl
4.92999982833862	QSARToolbox	0	-1	O=C(O)c1cc(Cl)ccc1[NH+]=Nc1ccc([O-])cc1,O=C(O)c1cc(Cl)ccc1N=Nc1ccc(O)cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=Nc1ccc(O)cc1,O=C(O)c1cc(Cl)ccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1N=[NH+]c1ccc(O)cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=[NH+]c1ccc([O-])cc1	O=C([O-])c1cc(Cl)ccc1N=Nc1ccc(O)cc1,O=C(O)c1cc(Cl)ccc1N=Nc1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1N=[NH+]c1ccc([O-])cc1,O=C([O-])c1cc(Cl)ccc1[NH+]=Nc1ccc([O-])cc1	mol37547	O=C(O)c1cc(Cl)ccc1N=Nc1ccc(O)cc1
9.4399995803833	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]	mol37549	O=C(/C=C/c1ccc(O)cc1)Oc1ccc(Cl)cc1[N+](=O)[O-]
9.4399995803833	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol37550	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1Cl	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1Cl	mol37551	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1Cl
9.3100004196167	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C(/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol37552	O=C(/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
9.64000034332275	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)Oc1ccccc1	O=C(/C=C/c1ccc([O-])cc1)Oc1ccccc1	mol37553	O=C(/C=C/c1ccc(O)cc1)Oc1ccccc1
8.19999980926514	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccc(F)cc1	O=C(/C=C/c1ccc([O-])cc1)c1ccc(F)cc1	mol37554	O=C(/C=C/c1ccc(O)cc1)c1ccc(F)cc1
7.5	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1[O-],O=C(/C=C/c1ccc(O)cc1)c1ccc([O-])cc1O,O=C(/C=C/c1ccc([O-])cc1)c1ccc(O)cc1O	mol37555	O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
8.28999996185303	QSARToolbox	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	O=C(/C=C/c1ccc([O-])cc1)c1ccccc1	mol30700	O=C(/C=C/c1ccc(O)cc1)c1ccccc1
8.13	AttenGpKa training set	0	-1	O=C(/C=C/c1ccc(O)cc1)c1ccccc1	O=C(/C=C/c1ccc([O-])cc1)c1ccccc1	mol30700	O=C(/C=C/c1ccc(O)cc1)c1ccccc1
12.6999998092651	QSARToolbox	-1	-2	O=C(/C=C/c1ccccc1)/C=C(O)\C=C\c1ccc([O-])cc1,O=C(/C=C/c1ccccc1)/C=C([O-])\C=C\c1ccc(O)cc1	O=C(/C=C/c1ccccc1)/C=C([O-])\C=C\c1ccc([O-])cc1	mol37556	O=C(C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccccc1
9.89999961853027	QSARToolbox	0	-1	O=C(/C=C/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C(/C=C/C=C/c1ccc([O-])cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol37557	O=C(/C=C/C=C/c1ccc(O)cc1)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
7.76000022888184	QSARToolbox	0	-1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc(O)cc2)c1	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c1	mol37558	O=[N+]([O-])c1ccc([N+](=O)[O-])c(OS(=O)(=O)/C=C/c2ccc(O)cc2)c1
7.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)cc1[N+](=O)[O-]	mol37559	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1[N+](=O)[O-]
7.82000017166138	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)cc1	mol37560	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)cc1
7.78000020980835	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c(Cl)c1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c(Cl)c1	mol37561	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c(Cl)c1
7.69000005722046	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc([O-])cc2)c([N+](=O)[O-])c1	mol37562	O=[N+]([O-])c1ccc(OS(=O)(=O)/C=C/c2ccc(O)cc2)c([N+](=O)[O-])c1
9.13000011444092	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol30773	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
9.39	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1	O=[N+]([O-])c1ccc(/C=C/c2ccc([O-])cc2)cc1	mol30773	O=[N+]([O-])c1ccc(/C=C/c2ccc(O)cc2)cc1
9.15999984741211	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc(O)cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/[NH+]=C/c2ccc([O-])cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc([O-])cc2)cc1	mol37563	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=C/c2ccc(O)cc2)cc1
7.1100001335144	QSARToolbox	0	-1	O=C1C=C/C(=[NH+]\c2ccc([O-])cc2)C=C1Br,O=C1C=C/C(=N\c2ccc(O)cc2)C=C1Br	O=C1C=C/C(=N\c2ccc([O-])cc2)C=C1Br	mol37564	O=C1C=C/C(=N\c2ccc(O)cc2)C=C1Br
7.82000017166138	QSARToolbox	0	-1	O=C1C=C/C(=N\c2ccc(O)cc2)C(Br)=C1,O=C1C=C/C(=[NH+]\c2ccc([O-])cc2)C(Br)=C1	O=C1C=C/C(=N\c2ccc([O-])cc2)C(Br)=C1	mol37565	O=C1C=C/C(=N\c2ccc(O)cc2)C(Br)=C1
8.8100004196167	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol37566	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(/N=N/c2ccc(O)cc2)cc1
8.21000003814697	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30781	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2)cc1
3.9300000667572	QSARToolbox	1	0	O=C([O-])c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C(O)c1c(Cl)cccc1/[NH+]=N/c1ccc(O)cc1,OC(=[OH+])c1c(Cl)cccc1/N=N/c1ccc(O)cc1	O=C(O)c1c(Cl)cccc1/[NH+]=N/c1ccc([O-])cc1,O=C(O)c1c(Cl)cccc1/N=N/c1ccc(O)cc1,O=C([O-])c1c(Cl)cccc1/N=[NH+]/c1ccc(O)cc1,O=C(O)c1c(Cl)cccc1/N=[NH+]/c1ccc([O-])cc1,O=C([O-])c1c(Cl)cccc1/[NH+]=[NH+]/c1ccc([O-])cc1,O=C([O-])c1c(Cl)cccc1/[NH+]=N/c1ccc(O)cc1	mol37567	O=C(O)c1c(Cl)cccc1/N=N/c1ccc(O)cc1
7.8600001335144	QSARToolbox	-1	-2	O=S(=O)([O-])c1cccc2c(/[NH+]=N/c3ccc([O-])cc3)cccc12,O=S(=O)([O-])c1cccc2c(/N=N/c3ccc(O)cc3)cccc12,O=S(=O)(O)c1cccc2c(/N=N/c3ccc([O-])cc3)cccc12,O=S(=O)([O-])c1cccc2c(/N=[NH+]/c3ccc([O-])cc3)cccc12	O=S(=O)([O-])c1cccc2c(/N=N/c3ccc([O-])cc3)cccc12	mol37568	O=S(=O)(O)c1cccc2c(/N=N/c3ccc(O)cc3)cccc12
7.09999990463257	QSARToolbox	-1	-2	O=C1C(Br)=CC(=C(c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br,O=C1C(Br)=CC(=C(c2ccc([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br	O=C1C(Br)=CC(=C(c2ccc([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol37569	O=C1C(Br)=CC(=C(c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br
5.59000015258789	QSARToolbox	-1	-2	O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccc1O,O=C(Nc1nnn[nH]1)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]c1nnn[nH]1)c1cc([N+](=O)[O-])ccc1O	O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccc1[O-],O=C([N-]c1nnn[n-]1)c1cc([N+](=O)[O-])ccc1O,O=C([N-]c1nnn[nH]1)c1cc([N+](=O)[O-])ccc1[O-]	mol37570	O=C(Nc1nnn[nH]1)c1cc([N+](=O)[O-])ccc1O
8.06999969482422	QSARToolbox	0	-1	O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1	O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])c1,O=S(=O)([O-])c1ccc(O)c(CNCC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CC[NH+](CCNCc2cc(S(=O)(=O)[O-])ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCN(CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(C[NH2+]CCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CCNCc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)([O-])c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCC[NH+](CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1,O=S(=O)(O)c1ccc([O-])c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2[O-])CC[NH2+]Cc2cc(S(=O)(=O)O)ccc2O)c1	mol37571	O=S(=O)(O)c1ccc(O)c(CNCCN(CCNCc2cc(S(=O)(=O)O)ccc2O)CCNCc2cc(S(=O)(=O)O)ccc2O)c1
10.6999998092651	QSARToolbox	-3	-4	O=S(=O)([O-])c1ccc([O-])c(CNCC[NH2+]Cc2cc(S(=O)(=O)[O-])ccc2[O-])c1,O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2O)c1,O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)O)ccc2[O-])c1	O=S(=O)([O-])c1ccc([O-])c(CNCCNCc2cc(S(=O)(=O)[O-])ccc2[O-])c1	mol37572	O=S(=O)(O)c1ccc(O)c(CNCCNCc2cc(S(=O)(=O)O)ccc2O)c1
7.05000019073486	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(O)c([CH-]S(=O)(=O)O)c1,O=[N+]([O-])c1ccc([O-])c(CS(=O)(=O)O)c1,O=[N+]([O-])c1ccc(O)c(CS(=O)(=O)[O-])c1	O=[N+]([O-])c1ccc([O-])c([CH-]S(=O)(=O)O)c1,O=[N+]([O-])c1ccc([O-])c(CS(=O)(=O)[O-])c1,O=[N+]([O-])c1ccc(O)c([CH-]S(=O)(=O)[O-])c1	mol37573	O=[N+]([O-])c1ccc(O)c(CS(=O)(=O)O)c1
6.07000017166138	QSARToolbox	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(Cl)c1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])c(Cl)c1	mol37574	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)c(Cl)c1
11.1000003814697	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c([O-])c2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(O)c2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c([O-])c2)cc1	mol37575	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
6.73999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(O)c2)c([N+](=O)[O-])c1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c([O-])c2)c([N+](=O)[O-])c1	mol37576	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1
7.63000011444092	QSARToolbox	0	-1	[O-]c1cc(/N=[NH+]/c2ccccc2)ccc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1O,Oc1ccc(/N=N/c2ccccc2)cc1O,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1O,[O-]c1cc(/[NH+]=N/c2ccccc2)ccc1O	[O-]c1ccc(/N=N/c2ccccc2)cc1O,[O-]c1cc(/N=N/c2ccccc2)ccc1O,[O-]c1ccc(/N=[NH+]/c2ccccc2)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2)cc1[O-]	mol37577	Oc1ccc(/N=N/c2ccccc2)cc1O
6.07000017166138	QSARToolbox	-1	-2	O=C1C(Br)=CC(=[NH+]c2ccc([O-])c(S(=O)(=O)[O-])c2)C=C1Br,O=C1C(Br)=CC(=Nc2ccc([O-])c(S(=O)(=O)O)c2)C=C1Br,O=C1C(Br)=CC(=Nc2ccc(O)c(S(=O)(=O)[O-])c2)C=C1Br	O=C1C(Br)=CC(=Nc2ccc([O-])c(S(=O)(=O)[O-])c2)C=C1Br	mol37578	O=C1C(Br)=CC(=Nc2ccc(O)c(S(=O)(=O)O)c2)C=C1Br
3.20000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])n1,O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])[nH+]1	O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])n1	mol37579	O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])n1
6.46000003814697	QSARToolbox	0	-1	O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O	O=C1C=C(c2c([O-])ccc3ccccc23)c2cc(O)ccc2C1=O,O=C1C=C(c2c(O)ccc3ccccc23)c2cc([O-])ccc2C1=O	mol37580	O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O
5.09999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@@H]([C@@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H]([O-])CO)N1,O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H]([O-])[C@H](O)CO)N1	mol37581	O=C(O)[C@@H]1CSC([C@@H](O)[C@@H](O)[C@H](O)CO)N1
3.49000000953674	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	O=C(O)[C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-],O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO,O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO	mol37582	O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
5.53000020980835	QSARToolbox	0	-1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H]([O-])CO)N1	mol37583	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1
6.42999982833862	QSARToolbox	2	1	[NH3+]CCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)C[OH2+],NCC[NH2+]C[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])C[OH2+],[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)C[OH2+],[NH3+]CC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H]([OH2+])CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H]([OH2+])[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H]([OH2+])[C@H](O)CO,NCC[NH2+]C[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H]([OH2+])CO	NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+],NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO,NCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO,NCCNC[C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO,[NH3+]CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	mol37584	NCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
2.1800000667572	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H]([OH2+])CO)N1,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@@H](O)[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([OH2+])[C@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1	O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[NH2+]1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	mol37585	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1
6.07999992370606	QSARToolbox	0	-1	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O	N[C@@H](C=O)[C@@H](O)[C@H]([O-])[C@H](O)COP(=O)(O)O,N[C-](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-],N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H]([O-])COP(=O)(O)O,N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O,N[C@@H](C=O)[C@@H]([O-])[C@H](O)[C@H](O)COP(=O)(O)O	mol37586	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
5.67000007629395	QSARToolbox	-1	-2	O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])[NH2+]1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1	O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C-]([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)[O-])N1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)[O-])CS1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H]([O-])C(=O)[O-])N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C-](O)[C@@H]([O-])[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H]([O-])[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1,O=C(O)[C-](O)[C@@H](O)[C@@H](O)[C@H]([O-])[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H]([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1,O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H]([O-])C(=O)O)N1,O=C([O-])[C-](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C(O)[C-](O)[C@@H](O)[C@@H]([O-])[C@H](O)[C@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H]([O-])[C@H](O)[C@@H](O)C(=O)O)N1	mol37587	O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1
3.15000009536743	QSARToolbox	2	1	""	""	mol37588	COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C(=O)O)c2c1
3.90000009536743	QSARToolbox	2	1	""	""	mol37588	COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C(=O)O)c2c1
5.5	QSARToolbox	2	1	""	""	mol37589	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1
2.75999999046326	QSARToolbox	0	-1	CO[C@H](C(=O)O)[C@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@H](OC)C(=O)O,CO[C-](C(=O)O)[C@H](OC)C(=O)O	mol37590	CO[C@H](C(=O)O)[C@H](OC)C(=O)O
3.61999988555908	QSARToolbox	0	-1	O=C(O)[C@H](P)CC[C@@H](P)C(=O)O	O=C([O-])[C@H](P)CC[C@@H](P)C(=O)O	mol37591	O=C(O)[C@H](P)CC[C@@H](P)C(=O)O
2.69000005722046	QSARToolbox	0	-1	O=C(O)[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1	O=C(O)[C-](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1	mol37592	O=C(O)[C@@H](SCCS[C@H](C(=O)O)c1ccccc1)c1ccccc1
2.79999995231628	QSARToolbox	-1	-2	O=C(O)[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1	O=C([O-])[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol37593	O=C(O)[C@@H]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1
5.0	QSARToolbox	0	-1	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)O	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)[O-]	mol37594	O=C(O)[C@H]1CCCC[C@@H]1[C@@H]1CCCC[C@H]1C(=O)O
8.42000007629395	QSARToolbox	0	-1	CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O	CC(=O)N(O)CCC[C@@H]1[N-]C(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O,CC(=O)N([O-])CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O,CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)C[N-]C1=O	mol37595	CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O
1.50999999046326	QSARToolbox	2	1	COC(=O)[C@@H]1[NH2+][C@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H]1N[C@H]([C@H](NC(=[OH+])Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=[OH+])[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1	COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1N[C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H]1N[C@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1	mol37596	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)OC)C(C)(C)S1
4.59000015258789	QSARToolbox	-1	-2	CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O	CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H]([N-]C(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H]([N-]C(=O)[CH-]c2ccccc2)C(=O)O)N[C@H]1C(=O)O,CC1(C)S[C@@H]([C@H](NC(=O)[CH-]c2ccccc2)C(=O)[O-])N[C@H]1C(=O)O	mol37597	CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O
10.5900001525879	QSARToolbox	1	0	C[C@H]1CC[NH+]2CC=C[C@@H]12	C[C@H]1CCN2CC=C[C@@H]12	mol37598	C[C@H]1CCN2CC=C[C@@H]12
10.5	QSARToolbox	0	-1	C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	C[C@]12CCC([O-])=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[CH-]C[C@@H]12	mol37599	C[C@]12CCC(O)=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
4.05000019073486	QSARToolbox	0	-1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[CH-]C[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O,C[C@]12CC[C@H]3[C@@H](C[CH-]C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)([O-])O	mol37600	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)(O)O
9.19999980926514	QSARToolbox	1	0	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3,[OH+]=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	mol37602	O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
9.25	QSARToolbox	1	0	O=C1C=CN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1,[OH+]=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,O=C1C=C[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol37603	O=C1C=CN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
11.0	QSARToolbox	1	0	O=C1CCN2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1,O=C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,[OH+]=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	O=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1	mol37604	O=C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
9.39999961853027	QSARToolbox	1	0	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCC[NH+]1C3,[OH+]=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3	mol37605	O=C1CCC[C@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCCN1C3
6.25	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@H]1C[C@H]2CCC[C@H]2C1	mol37606	O=C(O)[C@H]1C[C@H]2CCC[C@H]2C1
6.28000020980835	QSARToolbox	0	-1	O=C(O)[C@@H]1C[C@H]2CCC[C@H]2C1	O=C([O-])[C@@H]1C[C@H]2CCC[C@H]2C1	mol37607	O=C(O)[C@@H]1C[C@H]2CCC[C@H]2C1
9.4399995803833	QSARToolbox	1	0	C1C[NH+]2CC[C@H]3OC[C@@H]1[C@H]32	C1CN2CC[C@H]3OC[C@@H]1[C@H]32	mol37608	C1CN2CC[C@H]3OC[C@@H]1[C@H]32
2.70000004768372	QSARToolbox	2	1	CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32,CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32
8.46000003814697	QSARToolbox	1	0	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5[NH2+][C@@H]4CC1)[C@H]32,CC[C@@]12CCC[NH+]3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32	mol37609	CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N[C@@H]4CC1)[C@H]32
11.6999998092651	QSARToolbox	0	-1	CC1=C[C@@H]2CC[C@H](O)[C@@H]2N1C	CC1=C[C@@H]2CC[C@H]([O-])[C@@H]2N1C	mol37610	CC1=C[C@@H]2CC[C@H](O)[C@@H]2N1C
3.5	QSARToolbox	0	-1	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1([O-])C(=O)O2,C[C@@]12C[C@@H](C(=O)[O-])OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2,C[C@@]12C[C-](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2	mol37611	C[C@@]12C[C@@H](C(=O)O)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CCC1(O)C(=O)O2
10.6499996185303	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CC[NH+]([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1	mol37612	CN1C[C@@H]2[C@H](C1)[C@@H]2N1CCN([C@@H]2[C@@H]3CN(C)C[C@@H]32)CC1
10.6999998092651	QSARToolbox	1	0	C1NC[C@H]2[C@@H]1[C@H]2N1CC[NH+]([C@@H]2[C@@H]3CNC[C@@H]32)CC1,C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3CNC[C@@H]32)CC1	mol37613	C1NC[C@H]2[C@@H]1[C@H]2N1CCN([C@@H]2[C@@H]3CNC[C@@H]32)CC1
2.59999990463257	QSARToolbox	0	-1	O=C(O)C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)O,O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O,O=C(O)C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)O	O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=[NH+]O[C@@H]2[C@H]1CN[C@H]2C(=O)[O-],O=C([O-])C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O,O=C([O-])C1=NO[C@@H]2[C@H]1C[NH2+][C@H]2C(=O)[O-]	mol37614	O=C(O)C1=NO[C@@H]2[C@H]1CN[C@H]2C(=O)O
5.38000011444092	QSARToolbox	4	3	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CC[NH+]([C@@H]3[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@@H]3[NH+]2CCN([C@@H]3[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	mol37615	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@@H]3N2CCN([C@@H]3[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
3.79999995231628	QSARToolbox	0	-1	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C-](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H]([O-])C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H](O)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol37616	C[C@H](C[C@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
3.98000001907349	QSARToolbox	-1	-2	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	mol37617	CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
3.94000005722046	QSARToolbox	1	0	C[NH+]1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(O)=[OH+])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@]2([OH2+])c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@@H](C(=O)[O-])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol37618	CN1C[C@@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
3.38000011444092	QSARToolbox	1	0	C[NH+]1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(O)=[OH+])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@]2([OH2+])c3cccc4[nH]cc(c34)C[C@@H]12	C[NH+]1C[C@H](C(=O)[O-])C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12,CN1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12	mol37619	CN1C[C@H](C(=O)O)C[C@]2(O)c3cccc4[nH]cc(c34)C[C@@H]12
8.84000015258789	QSARToolbox	1	0	C[NH+]1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C[OH2+])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol37620	CN1C[C@@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
8.56999969482422	QSARToolbox	0	-1	C[NH+]1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)[O-])C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[n-]cc(c34)C[C@H]21	mol37621	CN1C[C@@H](C(=O)O)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21
9.55000019073486	QSARToolbox	0	-1	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21,COc1cc2c(cc1[O-])CC[NH+]1Cc3c(ccc(OC)c3OC)C[C@@H]21	COc1cc2c(cc1[O-])CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21	mol37622	COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21
9.39999961853027	QSARToolbox	0	-1	OC[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1CO[C@@]2(CO)NC(=[SH+])O[C@H]2[C@@H]1O,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1[C@H](O)CO[C@@]2(CO)NC(=[SH+])O[C@@H]12	[O-]C[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H]([O-])[C@H](O)CO2,[O-][C@@H]1[C@H]([O-])CO[C@@]2(CO)NC(=[SH+])O[C@@H]12,[O-]C[C@]12NC(=[SH+])O[C@H]1[C@H](O)[C@H]([O-])CO2,[O-][C@@H]1CO[C@@]2(CO)NC(=S)O[C@H]2[C@@H]1O,OC[C@]12[N-]C(=S)O[C@H]1[C@H](O)[C@H](O)CO2,[O-][C@@H]1[C@H](O)CO[C@@]2(CO)NC(=S)O[C@@H]12	mol37623	OC[C@]12NC(=S)O[C@H]1[C@H](O)[C@H](O)CO2
8.76000022888184	QSARToolbox	1	0	NC1=[NH+][C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)C[OH2+])[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3[OH2+])[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4([OH2+])CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2[OH2+])[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1	NC1=[NH+][C@]23[C@H]([C@H]4O[C@]([O-])(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1,NC1=N[C@]23[C@H]([C@H]4O[C@](O)(O[C@@H]([C@H]2O)[C@@]4(O)CO)[C@@H]3O)[C@@H](O)N1	mol37624	NC1=N[C@]23C(O)[C@]4(O)O[C@H]([C@@H]2[C@@H](O)N1)C(O)(CO)[C@@H](O4)[C@H]3O
4.46000003814697	QSARToolbox	-1	-2	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37625	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.44999980926514	QSARToolbox	-1	-2	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37626	O=C(O)C[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.15000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
7.82	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.15	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22634	O=C(O)[C@@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.51999998092651	QSARToolbox	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
6.16	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.52	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	O=C([O-])[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)[O-])[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21	mol22635	O=C(O)[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]21
4.69000005722046	QSARToolbox	-1	-2	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37627	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.25	QSARToolbox	0	-1	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21,O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol37628	O=C(O)C[C@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.71999979019165	QSARToolbox	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
6.87	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
4.72	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	O=C([O-])[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)[O-])[C@H]1[C@H]3CC[C@H](C3)[C@@H]21	mol22633	O=C(O)[C@@H]1[C@@H]2C[C@H]([C@@H]1C(=O)O)[C@H]1[C@H]3CC[C@H](C3)[C@@H]21
10.2399997711182	QSARToolbox	1	0	O[C@@H]1CCN2CC[C@H](C[OH2+])[C@H]12,OC[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,OC[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30254	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12
10.22	AttenGpKa training set	1	0	O[C@@H]1CCN2CC[C@H](C[OH2+])[C@H]12,OC[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,OC[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30254	OC[C@H]1CCN2CC[C@@H](O)[C@@H]12
2.99000000953674	QSARToolbox	-1	-2	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
1.41999995708466	QSARToolbox	0	-1	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
1.48	AttenGpKa training set	0	-1	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
2.97	AttenGpKa training set	-1	-2	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)[O-]	O=C([O-])[C@@H](Br)[C@@H](Br)C(=O)[O-]	mol22651	O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
2.11999988555908	QSARToolbox	0	-1	CC(C)[C@@H](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C@H](C(=O)O)C(C)C,CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)O)C(C)C	CC(C)[C@@H](C(=O)[O-])[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C-](C(=O)O)C(C)C,CC(C)[C-](C(=O)O)[S+](O)[C@H](C(=O)[O-])C(C)C,CC(C)[C-](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C,CC(C)[C-](C(=O)[O-])[S+](O)[C@H](C(=O)O)C(C)C,CC(C)[C@@H](C(=O)[O-])[S+](O)[C@H](C(=O)[O-])C(C)C	mol37629	CC(C)[C@@H](C(=O)O)[S+]([O-])[C@H](C(=O)O)C(C)C
1.64999997615814	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)[O-])c1ccccc1,O=C(O)[C-](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@H](C(=O)O)c1ccccc1	mol37630	O=C(O)[C@H](c1ccccc1)S(=O)(=O)CCS(=O)(=O)[C@@H](C(=O)O)c1ccccc1
3.48000001907349	QSARToolbox	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22649	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1
3.63	AttenGpKa training set	0	-1	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	O=C([O-])[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1	mol22649	O=C(O)[C@H](c1ccccc1)[C@@H](C(=O)O)c1ccccc1
2.07999992370605	QSARToolbox	0	-1	C[C-](C(=O)O)[S@@+](O)[C@@H](C)C(=O)O,C[C@H](C(=O)O)[S@@+](O)[C@@H](C)C(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)O	C[C-](C(=O)[O-])[S@@+](O)[C@@H](C)C(=O)O,C[C-](C(=O)O)[S+](O)[C-](C)C(=O)O,C[C-](C(=O)O)[S@@+](O)[C@@H](C)C(=O)[O-],C[C-](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)O,C[C@H](C(=O)[O-])[S@@+](O)[C@@H](C)C(=O)[O-],C[C@H](C(=O)O)[S@@+]([O-])[C@@H](C)C(=O)[O-]	mol37631	C[C@H](C(=O)O)[S+]([O-])[C@@H](C)C(=O)O
5.3600001335144	QSARToolbox	0	-1	C[C@H](C(=O)O)[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
3.76999998092651	QSARToolbox	-1	-2	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
3.77	AttenGpKa training set	-1	-2	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)[O-]	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
5.94	AttenGpKa training set	0	-1	C[C@H](C(=O)O)[C@@H](C)C(=O)O	C[C@H](C(=O)[O-])[C@@H](C)C(=O)O	mol22538	C[C@H](C(=O)O)[C@@H](C)C(=O)O
6.55999994277954	QSARToolbox	-1	-2	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)O	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1[O-])C(=O)O	mol37632	CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
5.67000007629395	QSARToolbox	-1	-2	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)O	CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O)C(=O)[O-],CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-])C(=O)O,CC[C@H](C)[C@H](N=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)O,CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1O)C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])O)cnc(C)c1[O-])C(=O)[O-],CC[C@H](C)[C@H]([NH+]=Cc1c(COP(=O)([O-])[O-])cnc(C)c1[O-])C(=O)O	mol37632	CC[C@H](C)[C@H](N=Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O
3.8199999332428	QSARToolbox	3	2	CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC	CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](C)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC	mol37633	CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC
4.01000022888184	QSARToolbox	3	2	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=[OH+])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=[OH+])CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC,CCOC(=[OH+])CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC	mol37634	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC
7.40000009536743	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	mol37635	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
6.69999980926514	QSARToolbox	0	-1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-]	CC[C@H](C)[C@H]([N-]C(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@@H](N)C[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O	mol37636	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
8.0	QSARToolbox	-1	-2	CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O	CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H]([N-]C(=O)[C@H](CN)NC(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)NC(C)=O)C(=O)[N-]CC(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](CN)[N-]C(=O)[C@H](C)[N-]C(C)=O)C(=O)NCC(=O)O	mol37637	CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](C)NC(C)=O)C(=O)NCC(=O)O
7.19999980926514	QSARToolbox	1	0	C[C@H]([C@@H](C)S(=O)(=[OH+])c1ccccc1)N(C)C,C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)[NH+](C)C	C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)N(C)C	mol37638	C[C@H]([C@@H](C)S(=O)(=O)c1ccccc1)N(C)C
12.3100004196167	QSARToolbox	-3	-4	C[C@H]([C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@@H](C)N(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-]	C[C@H]([C@@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol37639	C[C@H]([C@@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
11.0799999237061	QSARToolbox	-3	-4	C[C@H]([C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-],C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O	C[C@H]([C@H](C)N(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	mol37640	C[C@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
3.20000004768372	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])NCC(=O)O,C[C@@H](N)C(=O)NCC(O)=[OH+],C[C@@H]([NH3+])C(=O)NCC(=O)O	C[C@@H](N)C(=O)NCC(=O)O,C[C@@H]([NH3+])C(=O)NCC(=O)[O-]	mol37641	C[C@@H](N)C(=O)NCC(=O)O
3.42000007629395	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=[OH+])[C@@H](C)N)C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol37642	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O
3.36999988555908	QSARToolbox	1	0	C[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@@H](C)N)C(=O)O,C[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@@H](C)N)C(=O)O,C[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](C)C(O)=[OH+],C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)O	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])C(=O)[O-],C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O	mol37643	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O
3.39000010490417	QSARToolbox	1	0	C[C@@H](N)C(=[OH+])N[C@H](C)C(=O)N[C@H](C)C(=O)O,C[C@@H](N)C(=O)N[C@H](C)C(=[OH+])N[C@H](C)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O,C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=[OH+]	C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O	mol37644	C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O
3.13000011444092	QSARToolbox	1	0	CCC[C@@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,CCC[C@@H](NC(=[OH+])[C@@H](C)N)C(=O)O	CCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-],CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O	mol37645	CCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O
3.08999991416931	QSARToolbox	1	0	CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)O,CSCC[C@@H](NC(=O)[C@@H](C)N)C(O)=[OH+],CSCC[C@@H](NC(=[OH+])[C@@H](C)N)C(=O)O	CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O,CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	mol37646	CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O
3.16000008583069	QSARToolbox	1	0	C[C@@H](NC(=O)CN)C(O)=[OH+],C[C@@H](NC(=O)C[NH3+])C(=O)O,C[C@@H](NC(=[OH+])CN)C(=O)O	C[C@@H](NC(=O)CN)C(=O)O,C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	mol37647	C[C@@H](NC(=O)CN)C(=O)O
3.0	QSARToolbox	2	1	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,C[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.74	AttenGpKa training set	1	0	C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],C[C@@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-]	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.63	AttenGpKa training set	0	-1	C[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,C[C@@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-]	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-],C[C@@H]([N-]C(=O)[C@@H](N)CCCCN)C(=O)O	mol29443	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.29999995231628	QSARToolbox	1	0	C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(O)=[OH+],C[C@H](NC(=O)CN)C(=[OH+])N[C@H](C)C(=O)O,C[C@H](NC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](NC(=[OH+])CN)C(=O)N[C@H](C)C(=O)O	C[C@H](NC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)[O-],C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)O	mol37648	C[C@H](NC(=O)CN)C(=O)N[C@H](C)C(=O)O
1.36000001430511	QSARToolbox	2	1	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-]	mol37649	C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	2	1	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-]	mol37649	C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
1.46000003814697	QSARToolbox	1	0	C[C@@H](O)[C@@H](C(=O)O)[NH+](C)C,C[C@@H]([OH2+])[C@@H](C(=O)O)N(C)C,C[C@@H](O)[C@@H](C(O)=[OH+])N(C)C	C[C@@H](O)[C@@H](C(=O)O)N(C)C,C[C@@H](O)[C@@H](C(=O)[O-])[NH+](C)C	mol37650	C[C@@H](O)[C@@H](C(=O)O)N(C)C
3.25	QSARToolbox	0	-1	C[C@@H](O)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H]([O-])[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N([CH-]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H]([O-])[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C-](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H]([O-])CO)N=O,C[C@@H]([O-])[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O,C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)C[O-])N=O,C[C@@H](O)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O	mol37651	C[C@@H](O)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O
3.61999988555908	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)[OH2+])C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=[OH+])[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(O)=[OH+]	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O	mol37652	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)O
7.19999980926514	QSARToolbox	-1	-2	C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O	C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)[N-][C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],C[C@H](NC(=O)[C@@H](N)[C@@H](C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[n-]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O,C[C@H]([N-]C(=O)[C@@H](N)[C@@H](C)O)C(=O)[N-][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O	mol37653	C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	mol37658	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
9.39999961853027	QSARToolbox	0	-1	CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O	CC(=O)N[C@@H](C)C(=O)[N-][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C([NH-])=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)[N-][C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-][C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O,CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)[O-],CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O	mol37659	CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
2.70000004768372	QSARToolbox	1	0	C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C[OH2+])C(=O)O,C[C@@H](O)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=[OH+])[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=[OH+],C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O,C[C@@H]([OH2+])[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	C[C@@H](O)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-],C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	mol37660	C[C@@H](O)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
2.01999998092651	QSARToolbox	1	0	CO[C@H](C)[C@H]([NH3+])C(=O)O,CO[C@H](C)[C@H](N)C(O)=[OH+]	CO[C@H](C)[C@H]([NH3+])C(=O)[O-],CO[C@H](C)[C@H](N)C(=O)O	mol37661	CO[C@H](C)[C@H](N)C(=O)O
3.14000010490417	QSARToolbox	0	-1	C[C@H](SS[C@H](C)C(=O)O)C(=O)O	C[C@H](SS[C@H](C)C(=O)[O-])C(=O)O	mol37662	C[C@H](SS[C@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	-1	-2	C[C@H]([Se][C@H](C)C(=O)O)C(=O)[O-]	C[C@H]([Se][C@H](C)C(=O)[O-])C(=O)[O-]	mol37663	C[C@H]([Se][C@H](C)C(=O)O)C(=O)O
3.42000007629395	QSARToolbox	0	-1	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)O	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)[O-]	mol37664	C[C@H]([Se][Se][C@H](C)C(=O)O)C(=O)O
7.67000007629395	QSARToolbox	0	-1	NCC(=O)N[C@H](CC(N)=O)C(=O)O,NC(=O)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CC(N)=O)C(=O)[O-],NCC(=O)[N-][C@H](CC(N)=O)C(=O)O,[NH-]C(=O)C[C@@H](NC(=O)CN)C(=O)O	mol29440	NCC(=O)N[C@H](CC(N)=O)C(=O)O
8.39	AttenGpKa training set	0	-1	NCC(=O)N[C@H](CC(N)=O)C(=O)O,NC(=O)C[C@@H](NC(=O)C[NH3+])C(=O)[O-]	NCC(=O)N[C@H](CC(N)=O)C(=O)[O-],NCC(=O)[N-][C@H](CC(N)=O)C(=O)O,[NH-]C(=O)C[C@@H](NC(=O)CN)C(=O)O	mol29440	NCC(=O)N[C@H](CC(N)=O)C(=O)O
3.63000011444092	QSARToolbox	0	-1	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
3.63	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
6.46	AttenGpKa training set	-1	-2	CC[C@H](C(=O)O)[C@@H](CC)C(=O)[O-]	CC[C@H](C(=O)[O-])[C@@H](CC)C(=O)[O-]	mol22569	CC[C@H](C(=O)O)[C@@H](CC)C(=O)O
3.54999995231628	QSARToolbox	-1	-2	O=C(O)[C@@H](C[O-])OP(=O)(O)O,O=C(O)[C-](CO)OP(=O)(O)O,O=C([O-])[C@@H](CO)OP(=O)(O)O,O=C(O)[C@@H](CO)OP(=O)([O-])O	O=C([O-])[C@@H](C[O-])OP(=O)(O)O,O=C(O)[C@@H](C[O-])OP(=O)([O-])O,O=C([O-])[C-](CO)OP(=O)(O)O,O=C(O)[C-](CO)OP(=O)([O-])O,O=C(O)[C-](C[O-])OP(=O)(O)O,O=C(O)[C@@H](CO)OP(=O)([O-])[O-],O=C([O-])[C@@H](CO)OP(=O)([O-])O	mol37665	O=C(O)[C@@H](CO)OP(=O)(O)O
1.5	QSARToolbox	1	0	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29371	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
9.8	AttenGpKa training set	0	-1	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol29371	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-]
3.10999989509583	QSARToolbox	1	0	NCC(=O)N[C@H](Cc1ccccc1)C(O)=[OH+],NCC(=[OH+])N[C@H](Cc1ccccc1)C(=O)O,[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-],NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	mol37666	NCC(=O)N[C@H](Cc1ccccc1)C(=O)O
1.51999998092651	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
1.49000000953674	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
1.74	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
3.24	AttenGpKa training set	-1	-2	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	O=C([O-])[C@@H](Cl)[C@@H](Cl)C(=O)[O-]	mol22585	O=C(O)[C@@H](Cl)[C@@H](Cl)C(=O)O
3.27999997138977	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCC(=[OH+])NCC(=O)O,CC(C)[C@H](N)C(=[OH+])NCC(=O)NCC(=O)O,CC(C)[C@H](N)C(=O)NCC(=O)NCC(O)=[OH+],CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O	CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O,CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]	mol37667	CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O
7.34100008010864	QSARToolbox	0	-1	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol37668	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
7.44999980926514	QSARToolbox	0	-1	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol37668	CC(C)c1cc(C2(c3cc(Br)c(O)c(C(C)C)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
9.13000011444092	QSARToolbox	1	0	""	""	mol37669	NCCNC(=O)C1=C=C=C=C=C1
9.72000026702881	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
9.86999988555908	QSARToolbox	1	0	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	NCCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.19999980926514	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
6.53999996185303	QSARToolbox	2	1	[NH3+]CC[NH2+]CC=CC=C=O	NCC[NH2+]CC=CC=C=O,[NH3+]CCNCC=CC=C=O	mol37670	NCCNCC=CC=C=O
8.60999965667725	QSARToolbox	1	0	O=C=CC=CCNCC[NH2+]CC=CC=C=O	O=C=CC=CCNCCNCC=CC=C=O	mol37671	O=C=CC=CCNCCNCC=CC=C=O
5.73999977111816	QSARToolbox	2	1	O=C=CC=CC[NH2+]CC[NH2+]CC=CC=C=O	O=C=CC=CCNCC[NH2+]CC=CC=C=O	mol37671	O=C=CC=CCNCCNCC=CC=C=O
9.72999954223633	QSARToolbox	0	-1	C[N@+](O)(CC[O-])CCCl,C[N@+]([O-])(CCO)CCCl	C[N@+]([O-])(CC[O-])CCCl	mol37672	C[N+]([O-])(CCO)CCCl
3.85999989509583	QSARToolbox	1	0	CN(C)[NH+]=C(N)C(F)(F)C(F)(F)F,C[NH+](C)N=C(N)C(F)(F)C(F)(F)F	CN(C)N=C(N)C(F)(F)C(F)(F)F	mol3159	CN(C)N=C(N)C(F)(F)C(F)(F)F
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1,CCN(CC)C[C@H](C)C(C#[NH+])(c1ccccc1)c1ccccc1	CCN(CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1	mol37674	CCN(CC)CC(C)C(C#N)(c1ccccc1)c1ccccc1
8.15999984741211	QSARToolbox	1	0	CC[NH+](CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1,CCN(CC)C[C@H](C)C(C#[NH+])(c1ccccc1)c1ccccc1	CCN(CC)C[C@H](C)C(C#N)(c1ccccc1)c1ccccc1	mol37674	CCN(CC)CC(C)C(C#N)(c1ccccc1)c1ccccc1
4.73000001907349	QSARToolbox	1	0	N[C@@H](C[C@H](N)[NH2+]O)NO,[NH3+][C@@H](C[C@H]([NH3+])NO)N[O-],N[C@@H](C[C@H]([NH3+])NO)NO,N[C@@H](C[C@H]([NH3+])[NH2+]O)N[O-],N[C@@H](C[C@H]([NH3+])N[O-])[NH2+]O	N[C@@H](C[C@H]([NH3+])N[O-])NO,N[C@@H](C[C@H](N)NO)NO,N[C@@H](C[C@H](N)[NH2+]O)N[O-],[NH3+][C@@H](C[C@H]([NH3+])N[O-])N[O-],N[C@@H](C[C@H]([NH3+])NO)N[O-]	mol37675	NC(CC(N)NO)NO
8.89999961853027	QSARToolbox	1	0	C#CC#CSC(=C[C@H](C)[NH+](C)C)SC#CC#C	C#CC#CSC(=C[C@H](C)N(C)C)SC#CC#C	mol37677	C#CC#CSC(=CC(C)N(C)C)SC#CC#C
6.94999980926514	QSARToolbox	1	0	CNC[C@@H](CCC#[NH+])Cc1ccccc1,C[NH2+]C[C@@H](CCC#N)Cc1ccccc1	CNC[C@@H](CCC#N)Cc1ccccc1	mol37682	CNCC(CCC#N)Cc1ccccc1
4.6399998664856	QSARToolbox	1	0	C[C@H]1Cc2ccccc2[C@@H]1[NH2+][C@H]1CCc2ccccc21	C[C@H]1Cc2ccccc2[C@@H]1N[C@H]1CCc2ccccc21	mol37683	CC1Cc2ccccc2C1NC1CCc2ccccc21
1.29999995231628	QSARToolbox	1	0	Cc1ccc([NH2+][C@H]2CCc3ccccc32)cc1C	Cc1ccc(N[C@H]2CCc3ccccc32)cc1C	mol37686	Cc1ccc(NC2CCc3ccccc32)cc1C
1.12999999523163	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol37688	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.84000015258789	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc([NH+](C)C)cc2)cc1	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1	mol37688	CN(C)c1ccc(C(C)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
6.23000001907349	QSARToolbox	1	0	CN(C)c1ccc(C(C)(c2ccc([NH+](C)C)cc2)c2cccc(Br)c2)cc1	CN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1	mol37689	CN(C)c1ccc(C(C)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1
3.23000001907349	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+]	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol37690	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.85999965667725	QSARToolbox	0	-1	N[C@@H](C(=O)O)[C@@H](O)c1ccccc1,[NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1	N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1,N[C@@H](C(=O)O)[C@@H]([O-])c1ccccc1	mol37691	N[C@@H](C(=O)O)[C@@H](O)c1ccccc1
8.03999996185303	QSARToolbox	1	0	[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol24392	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
7.19000005722046	QSARToolbox	1	0	[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	mol24392	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
1.70000004768372	QSARToolbox	1	0	N#CC[C@H](N)C(O)=[OH+],N#CC[C@H]([NH3+])C(=O)O,[NH+]#CC[C@H](N)C(=O)O,[NH+]#CC[C@H]([NH3+])C(=O)[O-]	N#CC[C@H]([NH3+])C(=O)[O-],N#CC[C@H](N)C(=O)O,[NH+]#CC[C@H](N)C(=O)[O-]	mol37692	N#CC[C@H](N)C(=O)O
3.42000007629395	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(O)=[OH+],CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=[OH+])NCC(=O)O,CC(C)C[C@H](NC(=[OH+])[C@@H](N)CC(C)C)C(=O)NCC(=O)O	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)NCC(=O)[O-]	mol37693	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O
3.58999991416931	QSARToolbox	1	0	CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=[OH+])[C@@H](N)CC(C)C)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O,CC(C)C[C@H](NC(=[OH+])[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O	mol37694	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)O
3.3199999332428	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.90000009536743	QSARToolbox	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.46	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
7.84	AttenGpKa training set	0	-1	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.09	AttenGpKa training set	-1	-2	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol8593	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.04999995231628	QSARToolbox	1	0	CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=[OH+])N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=[OH+]	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-]	mol37695	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
3.25	QSARToolbox	1	0	CC[C@H](C)C[C@H]([NH3+])C(=O)O,CC[C@H](C)C[C@H](N)C(O)=[OH+]	CC[C@H](C)C[C@H](N)C(=O)O,CC[C@H](C)C[C@H]([NH3+])C(=O)[O-]	mol37696	CCC(C)C[C@H](N)C(=O)O
3.21000003814697	QSARToolbox	3	2	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C,CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C	mol37697	CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
3.15000009536743	QSARToolbox	3	2	""	""	mol37698	CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
3.11999988555908	QSARToolbox	4	3	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)[O-],CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)O	mol37699	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O
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7.07000017166138	QSARToolbox	5	4	NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O	mol37704	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
7.15000009536743	QSARToolbox	4	3	NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O	mol37705	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
3.07999992370605	QSARToolbox	4	3	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	mol37706	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
7.34000015258789	QSARToolbox	3	2	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)N[C@@H](CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	mol37706	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
3.00999999046326	QSARToolbox	3	2	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.53000020980835	QSARToolbox	2	1	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
3.01	AttenGpKa training set	3	2	NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
7.85	AttenGpKa training set	2	1	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
9.75	AttenGpKa training set	1	0	NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
10.82	AttenGpKa training set	0	-1	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H]([N-]C(=O)[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]	mol29471	NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
5.40000009536743	QSARToolbox	3	2	[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1c[nH]c2ccccc12)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+]	mol37707	NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O
9.81999969482422	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol37708	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.78999996185303	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](N)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol37708	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.91000008583069	QSARToolbox	4	3	NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+]	NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O	mol37709	NCCCC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
2.94000005722046	QSARToolbox	4	3	NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O	NCCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H](CCCCN)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+]	mol37710	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
2.84999990463257	QSARToolbox	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O
2.85	AttenGpKa training set	3	2	NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=[OH+])[C@@H]([NH3+])CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(O)=[OH+],N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+]	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	mol29469	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O
3.40000009536743	QSARToolbox	1	0	[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)[O-],[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](N)C(O)=[OH+],N[C@@H](CC(=O)O)C(=O)NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CCCCNC(=O)[C@@H](N)CC(O)=[OH+])C(=O)O,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O,N[C@@H](CCCCNC(=[OH+])[C@@H](N)CC(=O)O)C(=O)O	N[C@@H](CC(=O)[O-])C(=O)NCCCC[C@H]([NH3+])C(=O)O,N[C@@H](CC(=O)O)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCCNC(=O)[C@@H](N)CC(=O)O)C(=O)O,N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O,[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-],N[C@@H](CCCCNC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)[O-]	mol37711	N[C@@H](CCCCNC(=O)[C@@H](N)CC(=O)O)C(=O)O
10.8599996566772	QSARToolbox	0	-1	NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],N=C(N)NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O	N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)O,N=C([NH-])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)[N-]CCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,[N-]=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O,N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	mol37712	N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
10.0600004196167	QSARToolbox	2	1	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(N)=O,CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O	mol37713	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
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2.09999990463257	QSARToolbox	2	1	N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=[OH+])NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)NNC(=[OH+])Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=[OH+])Oc1ccccc1)C(=O)O,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=[OH+])Oc1ccccc1,N[C@H](CCC[C@H]([NH3+])C(O)=[OH+])C(=O)NNC(=O)Oc1ccccc1,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=[OH+])NNC(=[OH+])Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=O)Oc1ccccc1)C(O)=[OH+],N[C@H](CCC[C@H](N)C(O)=[OH+])C(=[OH+])NNC(=O)Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=[OH+])NNC(=O)Oc1ccccc1)C(=O)O	[NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)NNC(=O)Oc1ccccc1,N[C@@H](CCC[C@@H]([NH3+])C(=O)NNC(=O)Oc1ccccc1)C(=O)O,N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)NNC(=O)Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=O)NNC(=[OH+])Oc1ccccc1,N[C@H](CCC[C@H](N)C(=O)O)C(=[OH+])NNC(=O)Oc1ccccc1	mol37715	N[C@H](CCC[C@H](N)C(=O)O)C(=O)NNC(=O)Oc1ccccc1
1.79999995231628	QSARToolbox	1	0	N[C@H](CCC[C@H](N)C(O)=[OH+])C(=O)O,N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)O,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-]	N[C@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)O,[NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@H](CCC[C@H](N)C(=O)O)C(=O)O	mol37716	N[C@H](CCC[C@H](N)C(=O)O)C(=O)O
1.79999995231628	QSARToolbox	1	0	[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)O,N[C@@H](CCC[C@H](N)C(O)=[OH+])C(=O)O	N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O,[NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)O)C(=O)[O-],N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)O	mol37717	N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O
6.88000011444092	QSARToolbox	-1	-2	N[C@@H](CCP(=O)([O-])O)C(=O)O,N[C@@H](CCP(=O)(O)O)C(=O)[O-],[NH3+][C@@H](CCP(=O)([O-])O)C(=O)[O-],N[C@@H](C[CH-]P(=O)(O)O)C(=O)O,[NH3+][C@@H](CCP(=O)([O-])[O-])C(=O)O	[NH3+][C@@H](CCP(=O)([O-])[O-])C(=O)[O-],N[C@@H](C[CH-]P(=O)(O)O)C(=O)[O-],N[C@@H](CCP(=O)([O-])O)C(=O)[O-],N[C@@H](CCP(=O)([O-])[O-])C(=O)O,N[C@@H](C[CH-]P(=O)([O-])O)C(=O)O	mol37718	N[C@@H](CCP(=O)(O)O)C(=O)O
5.09999990463257	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=[OH+])CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=[OH+])[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(O)=[OH+]	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O	mol37719	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O
3.04999995231628	QSARToolbox	1	0	CSCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(O)=[OH+],CSCC[C@H](NC(=[OH+])CNC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)CNC(=[OH+])[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-],CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O	mol37720	CSCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)O
4.15000009536743	QSARToolbox	1	0	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(O)=[OH+],CSCC[C@H](NC(=O)[C@H](C)NC(=[OH+])[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=[OH+])[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-]	mol37721	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)O
3.39000010490417	QSARToolbox	1	0	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=[OH+],CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O,CSCC[C@H](N)C(=[OH+])N[C@@H](CC(C)C)C(=O)O	CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-],CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O	mol37722	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
7.09999990463257	QSARToolbox	-1	-2	N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O	N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)[N-]CCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)[N-]CCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CO)C(=O)NCCCC(=O)[N-][C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](C[O-])C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)[N-][C@@H](CC(=O)O)C(=O)O	mol37723	N[C@@H](CO)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
2.9300000667572	QSARToolbox	1	0	N[C@@H](C[OH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](CO)C(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]	[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol37724	N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.30000019073486	QSARToolbox	0	-1	CC(=O)OC[C@H]([NH3+])C(=O)[O-],CC(=O)OC[C@H](N)C(=O)O	CC(=O)OC[C@H](N)C(=O)[O-]	mol37725	CC(=O)OC[C@H](N)C(=O)O
3.16000008583069	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])Oc1ccccc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)O	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])Oc1ccccc1)C(=O)[O-],CC(C)C[C@H]([N-]C(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)(O)Oc1ccccc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)CO[P@](=O)([O-])Oc1ccccc1)C(=O)O	mol37726	CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)Oc1ccccc1)C(=O)O
3.10999989509583	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O	CC(C)C[C@H]([N-]C(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)([O-])O)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-])C(=O)O	mol37727	CC(C)C[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O
8.39999961853027	QSARToolbox	0	-1	CCSSC[C@H]([NH3+])C(=O)[O-],CCSSC[C@H](N)C(=O)O	CCSSC[C@H](N)C(=O)[O-]	mol37728	CCSSC[C@H](N)C(=O)O
8.39999961853027	QSARToolbox	0	-1	N[C@@H](CSSCCO)C(=O)O,[NH3+][C@@H](CSSCCO)C(=O)[O-]	N[C@@H](CSSCCO)C(=O)[O-],N[C@@H](CSSCC[O-])C(=O)O	mol37729	N[C@@H](CSSCCO)C(=O)O
3.21000003814697	QSARToolbox	1	0	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(O)=[OH+])C(=O)NCC(=O)NCC(=O)O,N[C@@H](CSSC[C@H](N)C(=O)NCC(=[OH+])NCC(=O)O)C(=O)NCC(=O)NCC(=O)O,N[C@@H](CSSC[C@H](N)C(=[OH+])NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O	N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-])C(=O)NCC(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-])C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O	mol37730	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)NCC(=O)O)C(=O)NCC(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	N[C@@H](CSSC[C@H](N)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O,[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O,N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)O	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O	mol37731	N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
1.91999995708466	QSARToolbox	1	0	N[C@@H](C[C@@H](O)C(O)=[OH+])C(=O)O,N[C@@H](C[C@@H]([OH2+])C(=O)O)C(=O)O,N[C@@H](C[C@@H](O)C(=O)O)C(O)=[OH+],[NH3+][C@@H](C[C@@H](O)C(=O)O)C(=O)O	N[C@@H](C[C@@H](O)C(=O)O)C(=O)O,[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)O,[NH3+][C@@H](C[C@@H](O)C(=O)O)C(=O)[O-]	mol37732	N[C@@H](C[C@@H](O)C(=O)O)C(=O)O
5.40000009536743	QSARToolbox	0	-1	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]CC(=O)O,N[C@@H](Cc1c[n-]c2ccccc12)C(=O)NCC(=O)O	mol37733	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]c2ccccc12)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O	mol37733	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
3.09999990463257	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(O)=[OH+],N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(O)=[OH+],[NH3+][C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(O)=[OH+],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NCC(=O)NCC(=O)O,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=[OH+])NCC(=O)O,N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(O)=[OH+]	mol37734	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)O
2.11999988555908	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)O,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O	mol5481	N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O
9.0600004196167	QSARToolbox	0	-1	COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,COC[C@H](C)OC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37735	COCC(C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.23999977111816	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OC1CCCCC1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC1CCCCC1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC1CCCCC1	mol37736	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1
9.27999973297119	QSARToolbox	0	-1	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	CCOC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,CCOC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37737	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.23999977111816	QSARToolbox	1	0	CCOC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1,CCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1	mol37737	CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
7.13000011444092	QSARToolbox	1	0	C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1,C[C@@H](O)COC(=[OH+])[C@@H](N)Cc1ccc(O)c(O)c1,C[C@@H]([OH2+])COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	C[C@@H](O)COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,C[C@@H](O)COC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1	mol37738	CC(O)COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
9.28999996185303	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC[C@H]1CCCCO1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC[C@H]1CCCCO1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC[C@H]1CCCCO1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC[C@H]1CCCCO1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OC[C@H]1CCCCO1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OC[C@H]1CCCCO1	mol37739	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCC1CCCCO1
9.10000038146973	QSARToolbox	0	-1	CCCOC(=O)[C@@H]([NH3+])Cc1ccc(O)c([O-])c1,CCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,CCCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c(O)c1	CCCOC(=O)[C@@H](N)Cc1ccc(O)c([O-])c1,CCCOC(=O)[C@@H](N)Cc1ccc([O-])c(O)c1,CCCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([O-])c1	mol37740	CCCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
8.93000030517578	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCOc1ccccc1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCOc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCOc1ccccc1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCOc1ccccc1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCOc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCCOc1ccccc1	mol37741	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCOc1ccccc1
9.10999965667725	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccc(Cl)cc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccc(Cl)cc1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCCc1ccc(Cl)cc1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccc(Cl)cc1	mol37742	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccc(Cl)cc1
7.01999998092651	QSARToolbox	1	0	COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)cc1,COc1ccc(CCOC(=[OH+])[C@@H](N)Cc2ccc(O)c(O)c2)cc1	COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc(O)c([O-])c2)cc1,COc1ccc(CCOC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)cc1,COc1ccc(CCOC(=O)[C@@H]([NH3+])Cc2ccc([O-])c(O)c2)cc1	mol37743	COc1ccc(CCOC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)cc1
7.05999994277954	QSARToolbox	1	0	N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OCCc1ccccc1,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCCc1ccccc1	mol37744	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1
8.97000026702881	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1	N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)OCc1cccc(C(F)(F)F)c1	mol37745	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1cccc(C(F)(F)F)c1
6.92999982833862	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])OCc1ccccc1	[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1ccccc1,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1ccccc1	mol37746	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1
3.13000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=[OH+],N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NCC(=O)O	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	mol37747	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
7.53999996185303	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]CC(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NCC(=O)[O-]	mol37747	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
7.0	QSARToolbox	1	0	N[C@@H](Cc1ccc(O)cc1)C(=[OH+])NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NO	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
9.19999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
9.2	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)NO,N[C@@H](Cc1ccc(O)cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
10.0	AttenGpKa training set	-1	-2	N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]O,N[C@@H](Cc1ccc([O-])cc1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)N[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)[N-]O	mol31435	N[C@@H](Cc1ccc(O)cc1)C(=O)NO
7.44000005722046	QSARToolbox	0	-1	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	CC(C)C[C@H]([N-]C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O	mol37748	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
9.72000026702881	QSARToolbox	0	-1	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O	NCCCC[C@H]([N-]C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-],NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc([O-])cc1)C(=O)O,NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1)C(=O)[O-]	mol37749	NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
9.97999954223633	QSARToolbox	-1	-2	N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccc(O)cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccc([O-])cc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol37750	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.01999998092651	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](CO)C(=O)O,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[OH2+])C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	mol37751	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
3.23000001907349	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=[OH+],N[C@@H](Cc1ccccc1)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	mol37752	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.0100002288818	QSARToolbox	-1	-2	N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O	mol37752	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
1.64999997615814	QSARToolbox	2	1	[NH3+][C@@H](Cc1nc[nH]c1I)C(O)=[OH+],N[C@@H](Cc1[nH+]c[nH]c1I)C(O)=[OH+],[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1[nH+]c[nH]c1I)C(=O)[O-],[NH3+][C@@H](Cc1nc[nH]c1I)C(=O)O,N[C@@H](Cc1nc[nH]c1I)C(O)=[OH+],N[C@@H](Cc1[nH+]c[nH]c1I)C(=O)O	mol37753	N[C@@H](Cc1nc[nH]c1I)C(=O)O
3.28999996185303	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
4.21000003814697	QSARToolbox	-1	-2	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C-](O)[C@@H]([O-])[C@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)[O-],O=C(O)[C@@H]([O-])[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)[O-],O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)[O-],O=C(O)[C@@H]([O-])[C@H](O)[C@@H]([O-])C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-]([O-])[C@@H](O)[C@H](O)C(=O)O,O=C(O)[C-](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C([O-])[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],O=C(O)[C-](O)C(O)[C-](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
3.07999992370605	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@H]([O-])[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@H](O)[C@@H]([O-])C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	mol37754	O=C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
1.70000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O	O=C(O)[C@H]([O-])[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C-](O)[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)[O-],O=C(O)[C@H](O)[C@@H](OP(=O)([O-])O)C(=O)O,O=C([O-])[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O,O=C(O)[C-](OP(=O)(O)O)[C@@H](O)C(=O)O	mol37755	O=C(O)[C@H](O)[C@@H](OP(=O)(O)O)C(=O)O
2.72000002861023	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1O	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H]([O-])[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H]([O-])C(=O)O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1[O-],O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C-]1O	mol37756	O=C1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@@H]1O
2.75999999046326	QSARToolbox	0	-1	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1O	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H]([O-])[C@@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1[O-],O=C1O[C@H]([C@@H](O)C(=O)[O-])[C@H](O)[C@@H]1O,O=C(O)[C-](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C-]1O,O=C1O[C@H]([C@@H]([O-])C(=O)O)[C@H](O)[C@@H]1O	mol37757	O=C1O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H]1O
3.28999996185303	QSARToolbox	-1	-2	O=C(O)C[C@H](C(=O)[O-])[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C@@H]([O-])C(=O)O,O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)[O-],O=C([O-])C[C@H](C(=O)O)[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C-](O)C(=O)O	O=C(O)C[C@H](C(=O)O)[C@@H]([O-])C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C@@H]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)[C@@H](O)C(=O)[O-],O=C(O)C[C@H](C(=O)O)[C-](O)C(=O)[O-],O=C(O)C[C@H](C(=O)[O-])[C-](O)C(=O)O,O=C([O-])C[C@H](C(=O)O)[C@@H]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)O)[C-](O)C(=O)O,O=C(O)C[C@H](C(=O)O)[C-]([O-])C(=O)O,O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)O,O=C(O)C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	mol37758	O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O
3.25	QSARToolbox	0	-1	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	O=C(O)[C@@H](O)[C@@H](O)[C@H]([O-])[C@@H](O)[C@@H](O)C(=O)O,O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C@@H]([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C@@H](O)[C@@H]([O-])[C@H](O)[C@@H](O)[C@@H](O)C(=O)O,O=C(O)[C-](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	mol37759	O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
9.13000011444092	QSARToolbox	1	0	[NH3+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C[OH2+],NC[C@H]([OH2+])[C@H](O)[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H]([OH2+])[C@H](O)CO,NC[C@H](O)[C@H]([OH2+])[C@@H](O)[C@H](O)CO,NC[C@H](O)[C@H](O)[C@@H](O)[C@H]([OH2+])CO	NC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	mol37760	NC[C@H](O)C(O)C(O)C(O)CO
3.48000001907349	QSARToolbox	0	-1	O=C(O)[C@H](O)[C@@H](O)CO	O=C(O)[C@H](O)[C@@H]([O-])CO,O=C(O)[C-](O)[C@@H](O)CO,O=C(O)[C@H]([O-])[C@@H](O)CO,O=C([O-])[C@H](O)[C@@H](O)CO,O=C(O)[C@H](O)[C@@H](O)C[O-]	mol37761	O=C(O)[C@H](O)[C@@H](O)CO
2.80999994277954	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H]([O-])CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37762	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
2.53999996185303	QSARToolbox	0	-1	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	O=C(O)C(=O)[C@@H]([O-])[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C-](O)[C@H](O)[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H]([O-])[C@@H](O)CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H]([O-])CO,O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)C[O-],O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	mol37762	O=C(O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
10.1000003814697	QSARToolbox	-1	-2	O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc(Cl)cc2)=C1[O-]	O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc(Cl)cc2)=C1[O-],O=C1O[C@H]([C@@H]([O-])C[O-])C(ON=Nc2ccc(Cl)cc2)=C1O,O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc(Cl)cc2)=C1[O-]	mol37763	O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc(Cl)cc2)=C1O
9.47000026702881	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	[NH3+][C@@H]1CCCC[C@@H]1CCN1CCCCC1,N[C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	mol37764	NC1CCCCC1CCN1CCCCC1
6.25	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	[NH3+][C@@H]1CCCC[C@@H]1CCN1CCCCC1,N[C@@H]1CCCC[C@@H]1CC[NH+]1CCCCC1	mol37764	NC1CCCCC1CCN1CCCCC1
8.63000011444092	QSARToolbox	1	0	C[NH+](C)CCN(Cc1ccc(Br)s1)c1ccccn1,CN(C)CCN(Cc1ccc(Br)s1)c1cccc[nH+]1,CN(C)CC[NH+](Cc1ccc(Br)s1)c1ccccn1	CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1	mol37765	CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1
12.1999998092651	QSARToolbox	1	0	CN1CCC=CC1=[NH2+]	CN1CCC=CC1=N	mol37766	CN1CCC=CC1=N
13.25	QSARToolbox	1	0	CN1CCC=CC1=[NH2+]	CN1CCC=CC1=N	mol37766	CN1CCC=CC1=N
4.42999982833862	QSARToolbox	1	0	Oc1ccc(Cc2cccc[nH+]2)cc1	Oc1ccc(Cc2ccccn2)cc1,[O-]c1ccc(Cc2cccc[nH+]2)cc1	mol37767	Oc1ccc(Cc2ccccn2)cc1
12.6099996566772	QSARToolbox	0	-1	Oc1ccc(Cc2ccccn2)cc1,[O-]c1ccc(Cc2cccc[nH+]2)cc1	[O-]c1ccc(Cc2ccccn2)cc1,Oc1ccc([CH-]c2ccccn2)cc1	mol37767	Oc1ccc(Cc2ccccn2)cc1
0.300000011920929	QSARToolbox	1	0	CCCCOC(=O)c1ccc[n+](O)c1	CCCCOC(=O)c1ccc[n+]([O-])c1	mol3831	CCCCOC(=O)c1ccc[n+]([O-])c1
9.5	QSARToolbox	1	0	CNC(=N)c1[nH+]c[nH]c1N,CNC(=[NH2+])c1nc[nH]c1N,CNC(=N)c1nc[nH]c1[NH3+]	CNC(=N)c1nc[nH]c1N	mol37770	CNC(=N)c1nc[nH]c1N
4.53000020980835	QSARToolbox	2	1	c1c[nH+]c(C2=[NH+]CCN2)[nH]1	c1c[nH+]c(C2=NCCN2)[nH]1,c1c[nH]c(C2=[NH+]CCN2)n1	mol37771	c1c[nH]c(C2=NCCN2)n1
9.77999973297119	QSARToolbox	1	0	c1ccc(C(CC2=[NH+]CCN2)c2ccccc2)cc1	c1ccc(C(CC2=NCCN2)c2ccccc2)cc1	mol37773	c1ccc(C(CC2=NCCN2)c2ccccc2)cc1
6.67999982833862	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1	mol37774	CCC(=O)C(CC(C)N1CCCOCC1)(c1ccccc1)c1ccccc1
7.69999980926514	QSARToolbox	1	0	CCC(=[OH+])C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1,CCC(=O)C(C[C@@H](C)[NH+]1CCCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(C[C@@H](C)N1CCCOCC1)(c1ccccc1)c1ccccc1	mol37774	CCC(=O)C(CC(C)N1CCCOCC1)(c1ccccc1)c1ccccc1
2.98000001907349	QSARToolbox	1	0	O=C(Cc1cncc[nH+]1)c1ccccn1,O=C(Cc1c[nH+]ccn1)c1ccccn1,O=C(Cc1cnccn1)c1cccc[nH+]1	O=C(Cc1cnccn1)c1ccccn1	mol3995	O=C(Cc1cnccn1)c1ccccn1
1.21000003814697	QSARToolbox	2	1	O=C(Cc1c[nH+]cc[nH+]1)c1ccccn1,O=C(Cc1cncc[nH+]1)c1cccc[nH+]1,O=C(Cc1c[nH+]ccn1)c1cccc[nH+]1	O=C(Cc1cncc[nH+]1)c1ccccn1,O=C(Cc1c[nH+]ccn1)c1ccccn1,O=C(Cc1cnccn1)c1cccc[nH+]1	mol3995	O=C(Cc1cnccn1)c1ccccn1
3.42000007629395	QSARToolbox	1	0	O=C(Cc1cncc[nH+]1)c1cccnc1,O=C(Cc1cnccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]ccn1)c1cccnc1	O=C(Cc1cnccn1)c1cccnc1	mol3996	O=C(Cc1cnccn1)c1cccnc1
1.52999997138977	QSARToolbox	2	1	O=C(Cc1c[nH+]ccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]cc[nH+]1)c1cccnc1,O=C(Cc1cncc[nH+]1)c1ccc[nH+]c1	O=C(Cc1cncc[nH+]1)c1cccnc1,O=C(Cc1cnccn1)c1ccc[nH+]c1,O=C(Cc1c[nH+]ccn1)c1cccnc1	mol3996	O=C(Cc1cnccn1)c1cccnc1
-2.09999990463257	QSARToolbox	1	0	Cn1[nH+]cccc1=O	Cn1ncccc1=O	mol4023	Cn1ncccc1=O
-0.829999983310699	QSARToolbox	1	0	Cn1ccc(=S)c[nH+]1	Cn1ccc(=S)cn1	mol4024	Cn1ccc(=S)cn1
-2.95000004768372	QSARToolbox	1	0	Cn1[nH+]cccc1=S	Cn1ncccc1=S	mol4025	Cn1ncccc1=S
8.26000022888184	QSARToolbox	1	0	CN(C)CCCC(C#[NH+])(c1ccccc1)c1ccccc1,C[NH+](C)CCCC(C#N)(c1ccccc1)c1ccccc1	CN(C)CCCC(C#N)(c1ccccc1)c1ccccc1	mol37776	CN(C)CCCC(C#N)(c1ccccc1)c1ccccc1
3.52999997138977	QSARToolbox	1	0	Clc1ccc2[nH+]cncc2c1,Clc1ccc2nc[nH+]cc2c1	Clc1ccc2ncncc2c1	mol4609	Clc1ccc2ncncc2c1
3.55	AttenGpKa training set	1	0	Clc1ccc2[nH+]cncc2c1,Clc1ccc2nc[nH+]cc2c1	Clc1ccc2ncncc2c1	mol4609	Clc1ccc2ncncc2c1
6.25	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21
6.11999988555908	QSARToolbox	0	-1	C[n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21	[CH2-][n+]1c[n-]c2c(=O)[nH]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[nH]c(=O)[n-]c21,C[n+]1c[n-]c2c(=O)[n-]c(=O)[nH]c21,[CH2-][n+]1c[nH]c2c(=O)[n-]c(=O)[nH]c21,C[n+]1c[nH]c2c(=O)[n-]c(=O)[n-]c21	mol37777	C[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21
-1.22000002861023	QSARToolbox	1	0	Cn1ccccc1=[SH+]	Cn1ccccc1=S	mol3674	Cn1ccccc1=S
-1.62000000476837	QSARToolbox	1	0	Cn1ccccc1=[SH+]	Cn1ccccc1=S	mol3674	Cn1ccccc1=S
8.9399995803833	QSARToolbox	1	0	COc1ccc2[nH+]c3ccc(Cl)cc3c(N)c2c1,COc1ccc2nc3ccc(Cl)cc3c([NH3+])c2c1	COc1ccc2nc3ccc(Cl)cc3c(N)c2c1	mol37778	COc1ccc2nc3ccc(Cl)cc3c(N)c2c1
1.60000002384186	QSARToolbox	1	0	CSc1ncc2ccccc2[nH+]1,CSc1nc2ccccc2c[nH+]1	CSc1ncc2ccccc2n1	mol4645	CSc1ncc2ccccc2n1
1.6	AttenGpKa training set	1	0	CSc1ncc2ccccc2[nH+]1,CSc1nc2ccccc2c[nH+]1	CSc1ncc2ccccc2n1	mol4645	CSc1ncc2ccccc2n1
1.5349999666214	QSARToolbox	1	0	C[NH+](C)c1ccc(S(N)(=O)=O)cc1,CN(C)c1ccc(S([NH3+])(=O)=O)cc1	CN(C)c1ccc(S(N)(=O)=O)cc1	mol37779	CN(C)c1ccc(S(N)(=O)=O)cc1
3.73000001907349	QSARToolbox	1	0	Clc1cccc2nc[nH+]cc12,Clc1cccc2[nH+]cncc12	Clc1cccc2ncncc12	mol4608	Clc1cccc2ncncc12
3.75	AttenGpKa training set	1	0	Clc1cccc2nc[nH+]cc12,Clc1cccc2[nH+]cncc12	Clc1cccc2ncncc12	mol4608	Clc1cccc2ncncc12
3.25	QSARToolbox	1	0	Clc1ccc2c[nH+]cnc2c1,Clc1ccc2cnc[nH+]c2c1	Clc1ccc2cncnc2c1	mol4610	Clc1ccc2cncnc2c1
3.29	AttenGpKa training set	1	0	Clc1ccc2c[nH+]cnc2c1,Clc1ccc2cnc[nH+]c2c1	Clc1ccc2cncnc2c1	mol4610	Clc1ccc2cncnc2c1
3.27999997138977	QSARToolbox	1	0	Clc1cccc2c[nH+]cnc12,Clc1cccc2cnc[nH+]c12	Clc1cccc2cncnc12	mol4611	Clc1cccc2cncnc12
3.3	AttenGpKa training set	1	0	Clc1cccc2c[nH+]cnc12,Clc1cccc2cnc[nH+]c12	Clc1cccc2cncnc12	mol4611	Clc1cccc2cncnc12
10.1999998092651	QSARToolbox	-1	-2	O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]	O=C1O[C@H]([C@@H]([O-])C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O,O=C1O[C@H]([C@@H]([O-])CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-],O=C1O[C@H]([C@@H](O)C[O-])C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1[O-]	mol37780	O=C1O[C@H]([C@@H](O)CO)C(ON=Nc2ccc([N+](=O)[O-])cc2)=C1O
5.5	QSARToolbox	0	-1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	O=C(O)[C@@H]1CS[C@H]([C@H]([O-])[C@@H](O)[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([O-])[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)C[O-])N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([O-])CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1	mol37781	O=C(O)[C@@H]1CSC([C@H](O)[C@@H](O)[C@@H](O)CO)N1
13.3500003814697	QSARToolbox	-1	-2	[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-][C@H]([C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)CO	[O-]C[C@H](O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,[O-][C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[C@H]([O-])CO,[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,[O-][C@@H]([C@H]([O-])[C@H](O)CO)[C@@H](O)[C@@H](O)CO,[O-]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C[O-],[O-][C@H]([C@@H](O)[C@@H]([O-])CO)[C@H](O)[C@H](O)CO,[O-][C@H]([C@@H](O)[C@H](O)[C@H]([O-])CO)[C@@H](O)CO,[O-]C[C@H]([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[O-]C[C@H](O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,[O-][C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]([O-])CO,[O-][C@H]([C@@H](O)[C@H]([O-])[C@H](O)CO)[C@@H](O)CO,[O-]C[C@H](O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO	mol37782	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
2.25999999046326	QSARToolbox	1	0	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)C[OH2+])N1,O=C(O)[C@@H]1CS[C@H]([C@H]([OH2+])[C@@H](O)[C@@H](O)CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(O)=[OH+])CS1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H]([OH2+])CO)N1,O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H]([OH2+])[C@@H](O)CO)N1	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1,O=C([O-])[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1	mol37783	O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1
2.99000000953674	QSARToolbox	1	0	OC(=[OH+])[C@@H](O)Cc1c[nH]cn1,O=C(O)[C@@H](O)Cc1c[nH]c[nH+]1,O=C(O)[C@@H]([OH2+])Cc1c[nH]cn1	O=C(O)[C@@H](O)Cc1c[nH]cn1,O=C([O-])[C@@H](O)Cc1c[nH]c[nH+]1	mol37784	O=C(O)[C@@H](O)Cc1c[nH]cn1
2.60999989509583	QSARToolbox	0	-1	O=C(O)[C@@H](Cl)[C@@H](O)c1ccccc1	O=C([O-])[C@@H](Cl)[C@@H](O)c1ccccc1,O=C(O)[C@@H](Cl)[C@@H]([O-])c1ccccc1,O=C(O)[C-](Cl)[C@@H](O)c1ccccc1	mol37785	O=C(O)[C@@H](Cl)[C@@H](O)c1ccccc1
2.96000003814697	QSARToolbox	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
2.96	AttenGpKa training set	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
4.26	AttenGpKa training set	-1	-2	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22575	CO[C@H](C(=O)O)[C@@H](OC)C(=O)O
2.79999995231628	QSARToolbox	-1	-2	O=C([O-])[C@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1	O=C(O)[C-]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C([O-])[C-]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	mol37786	O=C(O)[C@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1
2.8199999332428	QSARToolbox	-1	-2	O=C(O)[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C(O)[C@@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	O=C([O-])[C-]([Se][C@H](C(=O)O)c1ccccc1)c1ccccc1,O=C([O-])[C@@H]([Se][C@@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C@H](C(=O)[O-])c1ccccc1)c1ccccc1,O=C(O)[C-]([Se][C-](C(=O)O)c1ccccc1)c1ccccc1	mol37787	O=C(O)[C@@H]([Se][C@@H](C(=O)O)c1ccccc1)c1ccccc1
1.0	QSARToolbox	2	1	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2[O-])[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol37788	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
2.54999995231628	QSARToolbox	2	1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1,CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	mol37789	CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1
4.84999990463257	QSARToolbox	0	-1	O=C(O)[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O	O=C([O-])[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O	mol37790	O=C(O)[C@@H]1CCCC[C@H]1[C@@H]1CCCC[C@H]1C(=O)O
9.71000003814697	QSARToolbox	-1	-2	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-],C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)O	C[C@H](C[S-])C(=O)N1CCC[C@H]1C(=O)[O-]	mol37791	CC(CS)C(=O)N1CCC[C@H]1C(=O)O
11.6700000762939	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[O-]	mol37792	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O
3.10999989509583	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)NCC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(O)=[OH+],NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-]	mol37793	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O
3.1800000667572	QSARToolbox	1	0	NCC(=O)N1CCC[C@H]1C(=O)NCC(=[OH+])N1CCC[C@H]1C(=O)O,NCC(=[OH+])N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)N1CCC[C@H]1C(=[OH+])NCC(=O)N1CCC[C@H]1C(=O)O,[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O,NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(O)=[OH+]	[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O	mol37794	NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)O
11.5799999237061	QSARToolbox	-2	-3	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)O,NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)[N-]CC(=O)[O-],NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)NCC(=O)[O-]	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[N-]CC(=O)[N-]CC(=O)[O-]	mol37795	NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)O
2.78999996185303	QSARToolbox	0	-1	CC(=O)N1CCC[C@H]1C(=O)O	CC(=O)N1CCC[C@H]1C(=O)[O-]	mol37796	CC(=O)N1CCC[C@H]1C(=O)O
4.42999982833862	QSARToolbox	2	1	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	mol37797	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
5.63000011444092	QSARToolbox	1	0	O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1,O=C1N[C@H](Cc2cnc[nH]2)C(=[OH+])N[C@@H]1Cc1cnc[nH]1	O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1	mol37798	O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@@H]1Cc1cnc[nH]1
15.6999998092651	QSARToolbox	-1	-2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O	mol37799	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
15.7299995422363	QSARToolbox	-2	-3	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC1=O	""	mol37800	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
15.6999998092651	QSARToolbox	-1	-2	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([O-])cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[N-])N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O	mol37801	CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
6.34999990463257	QSARToolbox	2	1	COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1,COc1ccc(C[C@@H]2NC(=O)[C@@H]([NH3+])CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	mol37802	COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
1.17999994754791	QSARToolbox	2	1	COC(=O)[C@@H]1N[C@@H]([C@H](NC(=[OH+])Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=[OH+])[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1	COC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=[OH+])OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1	mol37803	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1
3.79999995231628	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1	mol37804	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
3.65000009536743	QSARToolbox	0	-1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1	COC(=O)[C@@H]([N-]C(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)[CH-]c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1	mol37804	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
3.29999995231628	QSARToolbox	0	-1	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H]([O-])CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H]([O-])[C@H](O)CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)C[O-],CC(=O)[N-][C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,CC(=O)N[C@@H]1CC[C@](O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO,CC(=O)N[C@@H]1CC[C@]([O-])(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	mol37805	CC(=O)N[C@@H]1CC[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
3.90000009536743	QSARToolbox	0	-1	O=C1S[C@@H]([C@H](O)CO)C(O)=C1O	O=C1S[C@@H]([C@H](O)C[O-])C(O)=C1O,O=C1S[C@@H]([C@H](O)CO)C([O-])=C1O,O=C1S[C@@H]([C@H](O)CO)C(O)=C1[O-],O=C1S[C@@H]([C@H]([O-])CO)C(O)=C1O	mol37806	O=C1S[C@@H]([C@H](O)CO)C(O)=C1O
2.70000004768372	QSARToolbox	0	-1	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)[O-])[C@]2(C)C(=O)C[C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)[CH-][C@@H]13,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(C[C@H]4CCOC4)C[C@@]4(O[C-]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13	mol37807	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2C[C@@](C)(CC4CCOC4)C[C@@]4(O[C@@H]4C(=O)O)[C@]2(C)C(=O)C[C@@H]13
7.69999980926514	QSARToolbox	1	0	O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12,[OH+]=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	mol37809	O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12
7.69999980926514	QSARToolbox	1	0	[OH+]=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12,O=C1[C@H]2C[C@H](C[NH+]3CCCC[C@H]23)C2=CCCCN12	O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12	mol37810	O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)C2=CCCCN12
6.96999979019165	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1[NH3+]	mol37811	N[C@@H]1C[C@H]2CCCC[C@@H]2C[C@H]1N
7.5	QSARToolbox	1	0	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3[NH+]1CC2,COc1cc2c(cc1OC)[C@@H]1CC[NH+]3CCC[C@@H]3N1CC2	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3N1CC2	mol37812	COc1cc2c(cc1OC)[C@@H]1CCN3CCC[C@@H]3N1CC2
11.4799995422363	QSARToolbox	1	0	OCCC[C@H]1CC[C@H]2CCC[NH+]21,[OH2+]CCC[C@H]1CC[C@H]2CCCN21	OCCC[C@H]1CC[C@H]2CCCN21	mol37813	OCCC[C@H]1CC[C@H]2CCCN21
11.1700000762939	QSARToolbox	1	0	OCCC[C@@H]1CC[C@H]2CCC[NH+]12,[OH2+]CCC[C@@H]1CC[C@H]2CCCN12	OCCC[C@@H]1CC[C@H]2CCCN12	mol37814	OCCC[C@@H]1CC[C@H]2CCCN12
6.40000009536743	QSARToolbox	0	-1	O=C(O)[C@@H]1CC[C@H]2CCC[C@H]21	O=C([O-])[C@@H]1CC[C@H]2CCC[C@H]21	mol37815	O=C(O)[C@@H]1CC[C@H]2CCC[C@H]21
6.38000011444092	QSARToolbox	0	-1	O=C(O)[C@H]1CC[C@H]2CCC[C@H]21	O=C([O-])[C@H]1CC[C@H]2CCC[C@H]21	mol37816	O=C(O)[C@H]1CC[C@H]2CCC[C@H]21
5.19999980926514	QSARToolbox	-1	-2	""	""	mol37817	CC(C)C[C@H]1O[C@@H]2[C@@H]3CC[C@@H]([C@@H]2O1)[C@H](C(=O)O)[C@@H]3C(=O)O
8.89999961853027	QSARToolbox	1	0	CCSc1cc(OC)c(OC)c(C(=[OH+])N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1,CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1	CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1	mol37818	CCSc1cc(OC)c(OC)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
2.86999988555908	QSARToolbox	0	-1	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1C[CH-]C2=O,C[C@]12CC[C@@H]3c4ccc(OP(=O)([O-])O)cc4CC[C@H]3[C@@H]1CCC2=O	mol37819	C[C@]12CC[C@@H]3c4ccc(OP(=O)(O)O)cc4CC[C@H]3[C@@H]1CCC2=O
8.64999961853027	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#[NH+])[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CC[NH+]([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1	mol37820	CN1C[C@@H]2[C@H](C1)[C@]2(C#N)N1CCN([C@]2(C#N)[C@@H]3CN(C)C[C@@H]32)CC1
10.5200004577637	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	mol37821	CN1C[C@@H]2[C@H](C1)[C@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
7.42000007629395	QSARToolbox	4	3	CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])[NH+]1CCN([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)N1CC[NH+]([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C[NH3+])N1CC[NH+]([C@]2(C[NH3+])[C@@H]3CN(C)C[C@@H]32)CC1,C[NH+]1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CC[NH+]([C@]2(CN)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(CN)[NH+]1CCN([C@]2(C[NH3+])[C@@H]3C[NH+](C)C[C@@H]32)CC1	mol37822	CN1C[C@@H]2[C@H](C1)[C@]2(CN)N1CCN([C@]2(CN)[C@@H]3CN(C)C[C@@H]32)CC1
8.97999954223633	QSARToolbox	2	1	C[NH+]1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)[NH+]1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@]2(C)[NH+]1CCN([C@@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1	mol37823	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
9.19999980926514	QSARToolbox	1	0	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3C[NH+](C)C[C@@H]32)CC1,CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CC[NH+]([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1	mol37824	CN1C[C@@H]2[C@H](C1)[C@@]2(C)N1CCN([C@@]2(C)[C@@H]3CN(C)C[C@@H]32)CC1
2.15000009536743	QSARToolbox	1	0	O=C(O)C1=NO[C@H]2CN[C@H](C(O)=[OH+])[C@@H]12,O=C(O)C1=[NH+]O[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C(O)[C@H]1NC[C@@H]2ON=C(C(O)=[OH+])[C@@H]21,O=C(O)C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C(O)C1=NO[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12,O=C([O-])C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12	O=C([O-])C1=[NH+]O[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C([O-])C1=[NH+]O[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C(O)C1=NO[C@H]2CN[C@H](C(=O)O)[C@@H]12,O=C([O-])C1=NO[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12,O=C(O)C1=NO[C@H]2C[NH2+][C@H](C(=O)[O-])[C@@H]12,O=C(O)C1=[NH+]O[C@H]2CN[C@H](C(=O)[O-])[C@@H]12	mol37825	O=C(O)C1=NO[C@H]2CN[C@H](C(=O)O)[C@@H]12
5.09999990463257	QSARToolbox	0	-1	O=C(O)[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21	O=C(O)[C@H]1NC[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21	mol37826	O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21
1.89999997615814	QSARToolbox	1	0	O=C(O)[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,OC(=[OH+])[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=[NH+]O[C@@H]21	O=C(O)[C@H]1[NH2+]C[C@@H]2C([O-])=NO[C@@H]21,O=C([O-])[C@H]1NC[C@@H]2C(O)=[NH+]O[C@@H]21,O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21,O=C([O-])[C@H]1[NH2+]C[C@@H]2C(O)=NO[C@@H]21	mol37826	O=C(O)[C@H]1NC[C@@H]2C(O)=NO[C@@H]21
7.67999982833862	QSARToolbox	1	0	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#[NH+])[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CC[NH+]([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1	mol37827	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C#N)N2CCN([C@]3(C#N)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
7.40999984741211	QSARToolbox	5	4	CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,C[NH+]1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(C[NH3+])[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H](N5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CC[NH+]([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)[NH+]2CCN([C@]3(CN)[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])[NH+]2CC[NH+]([C@]3(CN)[C@@H]4C[C@H]([NH+]5CCN(C)CC5)C[C@@H]43)CC2)CC1,CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(C[NH3+])N2CCN([C@]3(C[NH3+])[C@@H]4C[C@H]([NH+]5CC[NH+](C)CC5)C[C@@H]43)CC2)CC1	mol37828	CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(CN)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1
4.90000009536743	QSARToolbox	1	0	COC[C@]12C[NH+](N=O)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC	COC[C@]12CN(N=O)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC	mol37829	COC[C@]12CN(N=O)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3(C=C([N+](=O)[O-])C2=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
3.0	QSARToolbox	0	-1	CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2N(C(=O)[CH-]c3ccccc3)CC(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)[O-]	mol37831	CC1(C)S[C@@H]2N(C(=O)Cc3ccccc3)CC(=O)N2[C@H]1C(=O)O
3.63000011444092	QSARToolbox	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-]	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.78999996185303	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.6	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
2.7	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol29978	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
7.65000009536743	QSARToolbox	0	-1	C[C@@H]1CC[C@]([NH3+])(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1,C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1	C[C@@H]1CC[C@](N)(C(=O)[N-][C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1,C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C1	mol37832	CC1CCC(N)(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)C1
2.66000008583069	QSARToolbox	0	-1	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],CCCCCCCC(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol37833	CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
2.79999995231628	QSARToolbox	0	-1	Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	Cc1ccc(O[CH-]C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1,Cc1ccc(OCC(=O)[N-][C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1,Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])cc1	mol37834	Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)cc1
2.83999991416931	QSARToolbox	1	0	CC/C=C/CC(=O)N[C@@H]1C(=[OH+])N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,CC/C=C/CC(=[OH+])N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(O)=[OH+]	CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol37835	CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
5.09999990463257	QSARToolbox	0	-1	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO	CC1(C)S[C@@H]2[C@H](NC(=O)[CH-]Oc3ccccc3)C(=O)N2[C@H]1CO,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)COc3ccccc3)C(=O)N2[C@H]1CO	mol37836	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1CO
6.8600001335144	QSARToolbox	-1	-2	CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=S)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=[SH+])[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=[SH+])[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=S)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=S)[C@@H]([N-]C(=O)[CH-]c3ccccc3)[C@H]2SC1	mol37837	CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
7.69999980926514	QSARToolbox	0	-1	COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1	COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc([NH3+])n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)[nH+]4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c([O-])c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=[NH+]\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1,COc1ccc(COC(=O)C2=C(C=Cc3cc([O-])c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1	mol37838	COc1ccc(COC(=O)C2=C(C=Cc3cc(O)c(O)c(Br)c3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(N)n4)C(=O)N23)cc1
8.0	QSARToolbox	-2	-3	CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[NH2+]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH2+]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O	CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(CNS(=O)(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N-]S(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc([O-])c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N-]S(=O)(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol37839	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
6.5	QSARToolbox	0	-1	CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	CC(=O)O[CH-]C1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H]([N-]C(=O)Cc3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)[CH-]c3cccs3)[C@H]2SC1,CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2S[CH-]1	mol37840	CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
7.07999992370606	QSARToolbox	0	-1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C-](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol37841	NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
4.80000019073486	QSARToolbox	1	0	O=C1OCC2=C1N1C(=O)[C@@H](NC(=[OH+])Cc3ccccc3)[C@H]1SC2,O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=[OH+])CS[C@H]12,O=C(Cc1ccccc1)N[C@@H]1C(=[OH+])N2C3=C(COC3=O)CS[C@H]12	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12	mol37842	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12
10.8500003814697	QSARToolbox	0	-1	O/N=C\c1ccc2c(c1)OCO2	[O-]/N=C\c1ccc2c(c1)OCO2	mol37843	O/N=C\c1ccc2c(c1)OCO2
8.39999961853027	QSARToolbox	1	0	C[NH+]1C=CC=C/C1=C/C=C1C=CC(=O)C=C1,CN1C=CC=C/C1=C/C=C1C=CC(=[OH+])C=C1	CN1C=CC=C/C1=C/C=C1C=CC(=O)C=C1	mol37844	CN1C=CC=C/C1=C/C=C1C=CC(=O)C=C1
6.73999977111816	QSARToolbox	1	0	C(=C/c1ccccc1)\C[NH+]1CCc2ccccc2C1	C(=C/c1ccccc1)\CN1CCc2ccccc2C1	mol37845	C(=C/c1ccccc1)\CN1CCc2ccccc2C1
8.93000030517578	QSARToolbox	0	-1	O/N=C\c1ccc(O)cc1,[O-]c1ccc(/C=[NH+]\O)cc1	[O-]/N=C\c1ccc(O)cc1,[O-]c1ccc(/C=N\O)cc1	mol37846	O/N=C\c1ccc(O)cc1
5.59999990463257	QSARToolbox	-1	-2	O=C([O-])C/C(=C/c1ccccc1)C(=O)O,O=C(O)C/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C/C(=C/c1ccccc1)C(=O)[O-]	mol22898	O=C(O)C/C(=C/c1ccccc1)C(=O)O
3.86	AttenGpKa training set	-1	-2	O=C([O-])C/C(=C/c1ccccc1)C(=O)O,O=C(O)C/C(=C/c1ccccc1)C(=O)[O-]	O=C([O-])C/C(=C/c1ccccc1)C(=O)[O-]	mol22898	O=C(O)C/C(=C/c1ccccc1)C(=O)O
11.0	QSARToolbox	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
9.5	QSARToolbox	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
9.2	AttenGpKa training set	1	0	C/C(=N\O)c1cc[n+](C)cc1	C/C(=N\[O-])c1cc[n+](C)cc1,[CH2-][n+]1ccc(/C(C)=N/O)cc1	mol31545	C/C(=N\O)c1cc[n+](C)cc1
10.1999998092651	QSARToolbox	1	0	CC(=NO)c1ccc[n+](C)c1	CC(=N[O-])c1ccc[n+](C)c1,[CH2-][n+]1cccc(C(C)=NO)c1	mol37847	CC(=NO)c1ccc[n+](C)c1
9.13000011444092	QSARToolbox	2	1	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,[CH2-]C(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1,CC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,CC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37848	CC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.30000019073486	QSARToolbox	2	1	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,CC(C)OC(=O)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,CC(C)OC(=O)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37849	CC(C)OC(=O)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
9.47999954223633	QSARToolbox	1	0	CC(C[N+](C)(C)C(C)C)=NO	CC(C[N+](C)(C)C(C)C)=N[O-]	mol37850	CC(C[N+](C)(C)C(C)C)=NO
9.4399995803833	QSARToolbox	1	0	CCOc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	CCOc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(OCC)cc2)cc1/C=N\O	mol37851	CCOc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
8.55000019073486	QSARToolbox	2	1	CC[N+](C)(CC)CCC[NH2+]c1ccnc2ccccc12,CC[N+](C)(CC)CCCNc1cc[nH+]c2ccccc12	CC[N+](C)(CC)CCCNc1ccnc2ccccc12	mol37852	CC[N+](C)(CC)CCCNc1ccnc2ccccc12
6.65000009536743	QSARToolbox	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
6.8	AttenGpKa training set	2	1	CC[N+](C)(CC)CCNc1cc(C)[nH+]c(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CC[NH2+]c1cc(C)nc(Nc2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc([NH2+]c2ccc(Cl)cc2)n1,CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)[nH+]1	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1	mol25852	CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1
9.56999969482422	QSARToolbox	1	0	CCn1cc(/C=N\O)[n+](C)c1	CCn1cc(/C=N\[O-])[n+](C)c1,[CH2-][n+]1cn(CC)cc1/C=N\O	mol37853	CCn1cc(/C=N\O)[n+](C)c1
9.5600004196167	QSARToolbox	1	0	CCn1cc(/C=N\O)[n+](C)c1SC	CCn1cc(/C=N\[O-])[n+](C)c1SC,[CH2-][n+]1c(/C=N\O)cn(CC)c1SC	mol37854	CCn1cc(/C=N\O)[n+](C)c1SC
1.5	QSARToolbox	2	1	C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(O)(O)=[OH+])CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(O)(O)=[OH+]	C[NH+](CC[N+](C)(C)CCP(=O)([O-])O)CCP(=O)(O)O,CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O,C[NH+](CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)([O-])O	mol37855	CN(CC[N+](C)(C)CCP(=O)(O)O)CCP(=O)(O)O
9.43000030517578	QSARToolbox	1	0	COc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	COc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(OC)cc2)cc1/C=N\O	mol37856	COc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
9.38000011444092	QSARToolbox	1	0	COc1ccc(-n2cc(/C=N\O)[n+](C)c2SC)cc1	COc1ccc(-n2cc(/C=N\[O-])[n+](C)c2SC)cc1,[CH2-][n+]1c(/C=N\O)cn(-c2ccc(OC)cc2)c1SC	mol37857	COc1ccc(-n2cc(/C=N\O)[n+](C)c2SC)cc1
9.30000019073486	QSARToolbox	1	0	CSc1n(-c2ccccc2)cc(/C=N\O)[n+]1C	[CH2-][n+]1c(/C=N\O)cn(-c2ccccc2)c1SC,CSc1n(-c2ccccc2)cc(/C=N\[O-])[n+]1C	mol37858	CSc1n(-c2ccccc2)cc(/C=N\O)[n+]1C
8.0	QSARToolbox	1	0	C[N+](C)(C)CCC(=O)NO	C[N+](C)(C)CCC(=O)[N-]O,C[N+](C)(C)CCC(=O)N[O-]	mol37859	C[N+](C)(C)CCC(=O)NO
4.34000015258789	QSARToolbox	1	0	C[n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2[nH+]cccc2c1	[CH2-][n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2ncccc2c1	mol26194	C[n+]1cc(O)c2ncccc2c1
4.34	AttenGpKa training set	1	0	C[n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2[nH+]cccc2c1	[CH2-][n+]1cc(O)c2ncccc2c1,C[n+]1cc([O-])c2ncccc2c1	mol26194	C[n+]1cc(O)c2ncccc2c1
9.30000019073486	QSARToolbox	1	0	C[n+]1ccc(/C(=N/O)c2ccccc2)cc1	[CH2-][n+]1ccc(/C(=N/O)c2ccccc2)cc1,C[n+]1ccc(/C(=N/[O-])c2ccccc2)cc1	mol37860	C[n+]1ccc(/C(=N/O)c2ccccc2)cc1
6.30999994277954	QSARToolbox	1	0	C[n+]1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	[CH2-][n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30681	C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1
6.31	AttenGpKa training set	1	0	C[n+]1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1	[CH2-][n+]1ccc(/N=N/c2ccc(O)cc2)cc1,C[n+]1ccc(/N=N/c2ccc([O-])cc2)cc1	mol30681	C[n+]1ccc(/N=N/c2ccc(O)cc2)cc1
8.39500045776367	QSARToolbox	1	0	C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1	C[n+]1ccc(/C=C/c2ccc([O-])cc2)cc1,[CH2-][n+]1ccc(/C=C/c2ccc(O)cc2)cc1	mol37861	C[n+]1ccc(/C=C/c2ccc(O)cc2)cc1
8.03999996185303	QSARToolbox	1	0	C[n+]1ccccc1NO	C[n+]1ccccc1N[O-],[CH2-][n+]1ccccc1NO,C[n+]1ccccc1[N-]O	mol37862	C[n+]1ccccc1NO
5.73999977111816	QSARToolbox	1	0	C[n+]1ccnc2c(O)cccc21,C[n+]1cc[nH+]c2c([O-])cccc21	[CH2-][n+]1ccnc2c(O)cccc21,C[n+]1ccnc2c([O-])cccc21	mol26195	C[n+]1ccnc2c(O)cccc21
5.74	AttenGpKa training set	1	0	C[n+]1ccnc2c(O)cccc21,C[n+]1cc[nH+]c2c([O-])cccc21	[CH2-][n+]1ccnc2c(O)cccc21,C[n+]1ccnc2c([O-])cccc21	mol26195	C[n+]1ccnc2c(O)cccc21
9.5600004196167	QSARToolbox	1	0	C=CCn1cc(/C=N\O)[n+](C)c1	C=CCn1cc(/C=N\O)[n+]([CH2-])c1,C=CCn1cc(/C=N\[O-])[n+](C)c1	mol37863	C=CCn1cc(/C=N\O)[n+](C)c1
9.48999977111816	QSARToolbox	1	0	C[n+]1cn(-c2ccccc2)cc1/C=N\O	[CH2-][n+]1cn(-c2ccccc2)cc1/C=N\O,C[n+]1cn(-c2ccccc2)cc1/C=N\[O-]	mol37864	C[n+]1cn(-c2ccccc2)cc1/C=N\O
7.26000022888184	QSARToolbox	1	0	C[n+]1c[nH+]c2c([O-])cccc2c1,C[n+]1cnc2c(O)cccc2c1	C[n+]1cnc2c([O-])cccc2c1,[CH2-][n+]1cnc2c(O)cccc2c1	mol26197	C[n+]1cnc2c(O)cccc2c1
7.26	AttenGpKa training set	1	0	C[n+]1c[nH+]c2c([O-])cccc2c1,C[n+]1cnc2c(O)cccc2c1	C[n+]1cnc2c([O-])cccc2c1,[CH2-][n+]1cnc2c(O)cccc2c1	mol26197	C[n+]1cnc2c(O)cccc2c1
7.26999998092651	QSARToolbox	1	0	C[n+]1csc2cc(O)ccc21	[CH2-][n+]1csc2cc(O)ccc21,C[n+]1csc2cc([O-])ccc21	mol37866	C[n+]1csc2cc(O)ccc21
2.39000010490417	QSARToolbox	2	1	Cc1c(O)c(/C=N/Nc2ccccn2)c(C[OH2+])c[n+]1C,Cc1c([O-])c(/C=[NH+]/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c(O)c(/C=[NH+]/Nc2ccccn2)c(CO)c[n+]1C,Cc1c(O)c(/C=N/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c(O)c(/C=N/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/[NH2+]c2cccc[nH+]2)c(CO)c[n+]1C	Cc1c(O)c(/C=N/Nc2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/[NH2+]c2ccccn2)c(CO)c[n+]1C,Cc1c([O-])c(/C=N/Nc2cccc[nH+]2)c(CO)c[n+]1C,Cc1c([O-])c(/C=[NH+]/Nc2ccccn2)c(CO)c[n+]1C	mol37867	Cc1c(O)c(/C=N/Nc2ccccn2)c(CO)c[n+]1C
8.25	QSARToolbox	2	1	Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1	Cc1cc[n+](CC[CH-][n+]2ccc(C=NO)cc2)cc1,Cc1cc[n+](CCC[n+]2ccc(C=N[O-])cc2)cc1,Cc1cc[n+]([CH-]CC[n+]2ccc(C=NO)cc2)cc1	mol37868	Cc1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1
9.39999961853027	QSARToolbox	1	0	Cc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1	Cc1ccc(-n2cc(/C=N\[O-])[n+](C)c2)cc1,[CH2-][n+]1cn(-c2ccc(C)cc2)cc1/C=N\O	mol37869	Cc1ccc(-n2cc(/C=N\O)[n+](C)c2)cc1
8.43000030517578	QSARToolbox	2	1	Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	Cc1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,Cc1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1,Cc1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1	mol37870	Cc1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
8.3100004196167	QSARToolbox	2	1	O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1	O=C(c1ccccc1)c1ccc[n+]([CH-]CC[n+]2cccc(C=NO)c2)c1,O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=N[O-])c2)c1,O=C(c1ccccc1)c1ccc[n+](CC[CH-][n+]2cccc(C=NO)c2)c1	mol37871	O=C(c1ccccc1)c1ccc[n+](CCC[n+]2cccc(C=NO)c2)c1
4.80000019073486	QSARToolbox	1	0	O/C(=C\[n+]1ccccc1)c1ccccc1	[O-]/C(=C\[n+]1ccccc1)c1ccccc1	mol31214	O/C(=C\[n+]1ccccc1)c1ccccc1
4.8	AttenGpKa training set	1	0	O/C(=C\[n+]1ccccc1)c1ccccc1	[O-]/C(=C\[n+]1ccccc1)c1ccccc1	mol31214	O/C(=C\[n+]1ccccc1)c1ccccc1
9.39999961853027	QSARToolbox	1	0	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@H]1O	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@H]1[O-],CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5[O-])[N@@+]3(C)[C@H]1O	mol37872	CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[N@@+]3(C)[C@H]1O
9.19999980926514	QSARToolbox	1	0	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@@H]1O	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5[O-])[N@@+]3(C)[C@@H]1O,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(C)[C@@H]1[O-]	mol37873	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)[N@@+]3(C)[C@@H]1O
8.39999961853027	QSARToolbox	1	0	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c([O-])c3C[N@+]1(C)CC2,COc1cc2c(cc1[O-])[C@@H]1Cc3ccc(OC)c(O)c3C[N@+]1(C)CC2	mol37875	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3C[N+]1(C)CC2
2.70000004768372	QSARToolbox	0	-1	CC(=O)Oc1ccc(S(=O)(=O)O)c2cccnc12,CC(=O)Oc1ccc(S(=O)(=O)[O-])c2ccc[nH+]c12	CC(=O)Oc1ccc(S(=O)(=O)[O-])c2cccnc12	mol37876	CC(=O)Oc1ccc(S(=O)(=O)O)c2cccnc12
2.5699999332428	QSARToolbox	0	-1	CC[C@H]([Se]C#N)C(=O)O,CC[C@H]([Se]C#[NH+])C(=O)[O-]	CC[C@H]([Se]C#N)C(=O)[O-]	mol37877	CCC([Se]C#N)C(=O)O
4.57999992370606	QSARToolbox	1	0	CN(C)N=Nc1ccc(C(O)=[OH+])cc1,C[NH+](C)[NH+]=Nc1ccc(C(=O)[O-])cc1,C[NH+](C)N=Nc1ccc(C(=O)O)cc1,CN(C)[NH+]=Nc1ccc(C(=O)O)cc1,CN(C)[NH+]=[NH+]c1ccc(C(=O)[O-])cc1,C[NH+](C)N=[NH+]c1ccc(C(=O)[O-])cc1,CN(C)N=[NH+]c1ccc(C(=O)O)cc1	CN(C)[NH+]=Nc1ccc(C(=O)[O-])cc1,C[NH+](C)N=Nc1ccc(C(=O)[O-])cc1,CN(C)N=Nc1ccc(C(=O)O)cc1,CN(C)N=[NH+]c1ccc(C(=O)[O-])cc1	mol37878	CN(C)N=Nc1ccc(C(=O)O)cc1
4.63000011444092	QSARToolbox	1	0	C[NH+](C)/N=N/c1ccc(C=CC(=O)O)cc1,C[NH+](C)/[NH+]=N/c1ccc(C=CC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(C=CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(C=CC(=O)O)cc1,CN(C)/[NH+]=[NH+]/c1ccc(C=CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(C=CC(O)=[OH+])cc1,C[NH+](C)/N=[NH+]/c1ccc(C=CC(=O)[O-])cc1	C[NH+](C)/N=N/c1ccc(C=CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(C=CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(C=CC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(C=CC(=O)[O-])cc1	mol37879	CN(C)/N=N/c1ccc(C=CC(=O)O)cc1
4.53000020980835	QSARToolbox	1	0	CN(C)/N=N/c1ccc(CC(O)=[OH+])cc1,C[NH+](C)/N=[NH+]/c1ccc(CC(=O)[O-])cc1,C[NH+](C)/N=N/c1ccc(CC(=O)O)cc1,CN(C)/[NH+]=N/c1ccc(CC(=O)O)cc1,CN(C)/N=[NH+]/c1ccc(CC(=O)O)cc1,CN(C)/[NH+]=[NH+]/c1ccc(CC(=O)[O-])cc1,C[NH+](C)/[NH+]=N/c1ccc(CC(=O)[O-])cc1	CN(C)/[NH+]=N/c1ccc(CC(=O)[O-])cc1,CN(C)/N=N/c1ccc(CC(=O)O)cc1,C[NH+](C)/N=N/c1ccc(CC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CC(=O)[O-])cc1	mol37880	CN(C)/N=N/c1ccc(CC(=O)O)cc1
4.69999980926514	QSARToolbox	1	0	CN(C)/[NH+]=[NH+]/c1ccc(CCCC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CCCC(=O)O)cc1,C[NH+](C)/N=[NH+]/c1ccc(CCCC(=O)[O-])cc1,CN(C)/[NH+]=N/c1ccc(CCCC(=O)O)cc1,CN(C)/N=N/c1ccc(CCCC(O)=[OH+])cc1,C[NH+](C)/N=N/c1ccc(CCCC(=O)O)cc1,C[NH+](C)/[NH+]=N/c1ccc(CCCC(=O)[O-])cc1	CN(C)/N=N/c1ccc(CCCC(=O)O)cc1,CN(C)/[NH+]=N/c1ccc(CCCC(=O)[O-])cc1,C[NH+](C)/N=N/c1ccc(CCCC(=O)[O-])cc1,CN(C)/N=[NH+]/c1ccc(CCCC(=O)[O-])cc1	mol37881	CN(C)/N=N/c1ccc(CCCC(=O)O)cc1
4.05000019073486	QSARToolbox	-2	-3	O=C(O)c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1,O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c1	O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23194	O=C(O)c1cc([S@TB12](=O)(=O)O)cc([S@TB3](=O)(=O)O)c1
4.05	AttenGpKa training set	-2	-3	O=C(O)c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1,O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c1	O=C([O-])c1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1	mol23194	O=C(O)c1cc([S@TB12](=O)(=O)O)cc([S@TB3](=O)(=O)O)c1
3.94000005722046	QSARToolbox	-1	-2	O=C([O-])c1nc(C(=O)[O-])[nH+][nH]1,O=C(O)c1n[nH]c(C(=O)[O-])n1,O=C(O)c1n[n-]c(C(=O)O)n1,O=C([O-])c1n[nH]c(C(=O)[O-])[nH+]1,O=C([O-])c1n[nH]c(C(=O)O)n1	O=C([O-])c1n[nH]c(C(=O)[O-])n1,O=C(O)c1n[n-]c(C(=O)[O-])n1,O=C([O-])c1n[n-]c(C(=O)O)n1	mol37882	O=C(O)c1n[nH]c(C(=O)O)n1
9.48999977111816	QSARToolbox	-2	-3	O=S(=O)(O)c1cc([O-])cc(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)O)c1[O-],O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)O)c1O	O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(O)cc(S(=O)(=O)[O-])c1[O-],O=S(=O)([O-])c1cc([O-])cc(S(=O)(=O)O)c1[O-]	mol37883	O=S(=O)(O)c1cc(O)cc(S(=O)(=O)O)c1O
1.88999998569489	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
2.40000009536743	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
2.70000004768372	QSARToolbox	0	-1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1	CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@]([O-])(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H]([O-])[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(C[O-])[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1,CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O3)O2)O1	mol37884	CC[C@@]1([C@@H]2OC([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1
4.13000011444092	QSARToolbox	0	-1	O=P(O)(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1,O=P([O-])(Oc1ccc2ncccc2c1)Oc1ccc2[nH+]cccc2c1	O=P([O-])(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1	mol37885	O=P(O)(Oc1ccc2ncccc2c1)Oc1ccc2ncccc2c1
3.16000008583069	QSARToolbox	0	-1	O=P([O-])(Oc1cccc2cccnc12)Oc1cccc2ccc[nH+]c12,O=P(O)(Oc1cccc2cccnc12)Oc1cccc2cccnc12	O=P([O-])(Oc1cccc2cccnc12)Oc1cccc2cccnc12	mol37886	O=P(O)(Oc1cccc2cccnc12)Oc1cccc2cccnc12
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3.40000009536743	QSARToolbox	-2	-3	CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)[nH+]c(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)[nH+]c([NH2+]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)O)nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]c(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)[nH+]c(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([NH2+]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Nc5ccccc5S(=O)(=O)[O-])nc(Cl)[nH+]4)ccc3c2[O-])c(S(=O)(=O)[O-])c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)[O-])n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)[O-])c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)[O-])n4)ccc3c2[O-])c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc([N-]c4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1,CC(=O)[N-]c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc([N-]c4nc(Cl)nc([N-]c5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1	mol37888	CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5ccccc5S(=O)(=O)O)n4)ccc3c2O)c(S(=O)(=O)O)c1
10.8999996185303	QSARToolbox	-1	-2	[CH2-]C(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,CC(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,CC(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	[CH2-]C(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,[CH2-]C(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,CC(=O)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37889	CC(=O)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.8100004196167	QSARToolbox	-1	-2	CC(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,CC(=O)c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,CC(=O)c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	[CH2-]C(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,[CH2-]C(=O)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	mol37890	CC(=O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
6.38000011444092	QSARToolbox	-1	-2	CC(C)OC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-],CC(C)OC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	CC(C)OC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37891	CC(C)OC(=O)C([N+](=O)[O-])S(=O)(=O)O
11.5600004196167	QSARToolbox	-1	-2	CC(C)OC(=O)[CH-]S(=O)(=O)O,CC(C)OC(=O)CS(=O)(=O)[O-]	CC(C)OC(=O)[CH-]S(=O)(=O)[O-]	mol37892	CC(C)OC(=O)CS(=O)(=O)O
10.8999996185303	QSARToolbox	-1	-2	CC(C)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,CC(C)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1	CC(C)c1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37893	CC(C)c1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.8100004196167	QSARToolbox	-1	-2	CC(C)c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,CC(C)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	CC(C)c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol37894	CC(C)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
11.3999996185303	QSARToolbox	-1	-2	CC(C)c1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,CC(C)c1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	CC(C)c1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37895	CC(C)c1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.0	QSARToolbox	-2	-3	CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,CC(C)c1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-],CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-]	CC(C)c1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37896	CC(C)c1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
3.53999996185303	QSARToolbox	0	-1	C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)O,C[C@@H]([NH2+]c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	C[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol37897	CC(Nc1ccc([N+](=O)[O-])cc1)C(=O)O
2.19000005722046	QSARToolbox	-1	-2	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
-2.0	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
0.1	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
2.26	AttenGpKa training set	-1	-2	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
5.44	AttenGpKa training set	-2	-3	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
11.8	AttenGpKa training set	-3	-4	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O,CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O	mol31023	CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O
6.07999992370606	QSARToolbox	-1	-2	CCCCCCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCCCCCCCCCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCCCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37899	CCCCCCCCCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.3899998664856	QSARToolbox	-1	-2	CCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCCCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37900	CCCCCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.34000015258789	QSARToolbox	-1	-2	CCCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-],CCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	CCCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37901	CCCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.34999990463257	QSARToolbox	-1	-2	CCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37902	CCCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
6.32999992370606	QSARToolbox	-1	-2	CCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCCOC(=O)[C@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37903	CCCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
2.77999997138977	QSARToolbox	0	-1	CC[N+](CC)=C1C=CC(=C(c2ccc([NH+](CC)CC)cc2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C=C1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)O)cc1,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1	mol37904	CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1
6.26000022888184	QSARToolbox	-1	-2	CCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O,CCOC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-]	CCOC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37905	CCOC(=O)C([N+](=O)[O-])S(=O)(=O)O
12.3100004196167	QSARToolbox	-2	-3	CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],CCOC(=O)CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-],CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1O,CCOC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	CCOC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol37906	CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
12.2399997711182	QSARToolbox	-1	-2	CCOC(=O)[CH-]S(=O)(=O)O,CCOC(=O)CS(=O)(=O)[O-]	CCOC(=O)[CH-]S(=O)(=O)[O-]	mol37907	CCOC(=O)CS(=O)(=O)O
4.15999984741211	QSARToolbox	-3	-4	CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])cc(C(=O)N(C)C)c2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)cc(C(=O)N(C)C)c2[O-])c1[O-]	CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])cc(C(=O)N(C)C)c2[O-])c1[O-]	mol37908	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)cc(C(=O)N(C)C)c2O)c1O
4.92999982833862	QSARToolbox	-2	-3	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1O,CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1O,CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1O	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)O)ccc2[O-])c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2O)c1[O-],CN(C)C(=O)c1cc(S(=O)(=O)[O-])cc(-c2cc(S(=O)(=O)[O-])ccc2[O-])c1O	mol37909	CN(C)C(=O)c1cc(S(=O)(=O)O)cc(-c2cc(S(=O)(=O)O)ccc2O)c1O
8.38000011444092	QSARToolbox	0	-1	CN(C)c1ccc(C/N=N/O)cc1,C[NH+](C)c1ccc(C/N=N/[O-])cc1	CN(C)c1ccc(C/N=N/[O-])cc1	mol37910	CN(C)c1ccc(C/N=N/O)cc1
3.1800000667572	QSARToolbox	0	-1	C[NH+](CC(=O)[O-])c1ccc([N+](=O)[O-])cc1,CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1	CN(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol37911	CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1
8.52000045776367	QSARToolbox	-3	-4	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1O	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)[O-])cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)[O-])cc([O-])c1O,CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2[O-])c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-],CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc([O-])c2[O-])cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc([O-])c1[O-]	mol37912	CN(Cc1cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)cc(CN(C)C(=O)c2cc(S(=O)(=O)O)cc(O)c2O)c1)C(=O)c1cc(S(=O)(=O)O)cc(O)c1O
6.09999990463257	QSARToolbox	-1	-2	COC(=O)[C@@H]([N+](=O)[O-])S(=O)(=O)[O-],COC(=O)[C-]([N+](=O)[O-])S(=O)(=O)O	COC(=O)[C-]([N+](=O)[O-])S(=O)(=O)[O-]	mol37913	COC(=O)C([N+](=O)[O-])S(=O)(=O)O
12.0500001907349	QSARToolbox	-2	-3	COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1O,COC(=O)CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],COC(=O)CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-],COC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	COC(=O)CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol37914	COC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
5.30000019073486	QSARToolbox	-1	-2	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	mol37915	COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
1.89999997615814	QSARToolbox	0	-1	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)[O-])c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c([O-])c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C,CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	mol37916	COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(S(=O)(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
9.89000034332275	QSARToolbox	-1	-2	COCC([O-])(COC)S(=O)(=O)O,COCC(O)(COC)S(=O)(=O)[O-]	COCC([O-])(COC)S(=O)(=O)[O-]	mol37917	COCC(O)(COC)S(=O)(=O)O
8.22999954223633	QSARToolbox	0	-1	COc1ccc(C/N=N/O)cc1	COc1ccc(C/N=N/[O-])cc1	mol37918	COc1ccc(C/N=N/O)cc1
10.8000001907349	QSARToolbox	-1	-2	COc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1,COc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1	COc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37919	COc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.6899995803833	QSARToolbox	-1	-2	COc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	COc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30962	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
-1.56	AttenGpKa training set	1	0	COc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,COc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,COc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	mol30962	COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
9.5	QSARToolbox	-1	-2	COc1ccccc1NN=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O,COc1ccccc1[N-]N=C1C=C(S(=O)(=O)O)c2ccccc2C1=O	COc1ccccc1[N-]N=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O	mol37920	COc1ccccc1NN=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
11.6999998092651	QSARToolbox	2	1	COc1ccccc1[NH2+]/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21	COc1ccccc1N/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37921	COc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.5	QSARToolbox	-2	-3	COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,COc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-],COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-]	COc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37922	COc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
9.60999965667725	QSARToolbox	-1	-2	C[P@@](=O)([O-])OCc1ccc2cccc(O)c2n1,C[P@@](=O)(O)O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)(O)OCc1ccc2cccc([O-])c2n1,C[P@@](=O)([O-])OCc1ccc2cccc([O-])c2[nH+]1,[CH2-][P@@](=O)(O)OCc1ccc2cccc(O)c2n1	[CH2-][P@@](=O)(O)OCc1ccc2cccc([O-])c2n1,C[P@@](=O)([O-])O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)([O-])OCc1ccc2cccc([O-])c2n1,[CH2-][P@@](=O)(O)O[CH-]c1ccc2cccc(O)c2n1,C[P@@](=O)(O)O[CH-]c1ccc2cccc([O-])c2n1,[CH2-][P@@](=O)([O-])OCc1ccc2cccc(O)c2n1	mol37923	CP(=O)(O)OCc1ccc2cccc(O)c2n1
5.69999980926514	QSARToolbox	0	-1	C[n+]1cccc2c(S(=O)(=O)O)ccc([O-])c21,C[n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21,[CH2-][n+]1cccc2c(S(=O)(=O)O)ccc(O)c21	[CH2-][n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21,C[n+]1cccc2c(S(=O)(=O)[O-])ccc([O-])c21,[CH2-][n+]1cccc2c(S(=O)(=O)O)ccc([O-])c21	mol37924	C[n+]1cccc2c(S(=O)(=O)[O-])ccc(O)c21
11.4499998092651	QSARToolbox	-2	-3	Cc1cc([O-])c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)O)cc1,Cc1cc([O-])c(C(=O)[O-])cc1[NH+]=Nc1ccc(S(=O)(=O)[O-])cc1,Cc1cc([O-])c(C(=O)[O-])cc1N=[NH+]c1ccc(S(=O)(=O)[O-])cc1,Cc1cc(O)c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)[O-])cc1,Cc1cc([O-])c(C(=O)O)cc1N=Nc1ccc(S(=O)(=O)[O-])cc1	Cc1cc([O-])c(C(=O)[O-])cc1N=Nc1ccc(S(=O)(=O)[O-])cc1	mol37925	Cc1cc(O)c(C(=O)O)cc1N=Nc1ccc(S(=O)(=O)O)cc1
8.13000011444092	QSARToolbox	0	-1	Cc1ccc(C/N=N/O)cc1	Cc1ccc(C/N=N/[O-])cc1	mol37926	Cc1ccc(C/N=N/O)cc1
10.8999996185303	QSARToolbox	-1	-2	Cc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1,Cc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	Cc1ccc([N-]/N=C2\C(=O)C=Cc3cc(S(=O)(=O)[O-])ccc32)cc1	mol37927	Cc1ccc(N/N=C2\C(=O)C=Cc3cc(S(=O)(=O)O)ccc32)cc1
10.710000038147	QSARToolbox	-1	-2	Cc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1	Cc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30950	Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
-1.85	AttenGpKa training set	2	1	Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,Cc1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,Cc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	mol30950	Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,Cc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	Cc1ccccc1[N-]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37928	Cc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21
12.0	QSARToolbox	-2	-3	Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)O,Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)[O-],Cc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	Cc1ccccc1[N-]/N=C1\C(=O)c2ccc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	mol37929	Cc1ccccc1N/N=C1\C(=O)c2ccc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
2.90000009536743	QSARToolbox	1	0	[NH3+]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1c(C(O)=[OH+])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
6.1	AttenGpKa training set	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH-]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.0	AttenGpKa training set	1	0	[NH3+]c1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,Nc1c(C(O)=[OH+])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29691	Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
12.6999998092651	QSARToolbox	-3	-4	Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2	[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)O)=C2,Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\[N-]c1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2,[NH-]c1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2	mol37930	Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
11.3500003814697	QSARToolbox	-3	-4	[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1	[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=C3)n1,Nc1nc(N)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=C3)n1,[NH-]c1nc([NH-])nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1,Nc1nc(N)nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=C3)n1,[NH-]c1nc([NH-])nc([N-]c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1	mol37931	Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=C3)n1
4.07999992370606	QSARToolbox	-1	-2	[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1[O-],Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O	[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1[O-],Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1[O-],Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1[O-],Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]1[O-],Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	mol37932	Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
6.15999984741211	QSARToolbox	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
2.43	AttenGpKa training set	0	-1	O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
3.52	AttenGpKa training set	0	-1	O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O,O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)O)CC(=O)O	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
6.12	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O,O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-],O=C([O-])CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
11.71	AttenGpKa training set	-3	-4	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)O,O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	mol22666	O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
11.1499996185303	QSARToolbox	-2	-3	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1O,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc([NH+]=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(N=[NH+]c2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c2)ccc1[O-]	mol37933	O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)ccc1O
11.1999998092651	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(C(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(C(=O)O)cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(C(=O)[O-])cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(C(=O)[O-])cc1	mol37934	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(C(=O)O)cc1
3.35999989509583	QSARToolbox	-1	-2	O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c2c1[O-],O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-],O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1[O-],O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c2c1O	mol37935	O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O
12.1999998092651	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1C(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1C(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1C(=O)O	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1C(=O)[O-]	mol37936	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1C(=O)O
13.1999998092651	QSARToolbox	0	-1	O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\[NH2+]c2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2C(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2C(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37937	O=C1/C(=N\Nc2ccccc2C(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
6.15999984741211	QSARToolbox	-2	-3	O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-]O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)[CH-]O,O=C([O-])CN(CCN(CC(=O)[O-])C(=O)CO)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)C[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)CO)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)C[O-])CC(=O)O,O=C(O)CN(CCN(CC(=O)O)C(=O)[CH-][O-])CC(=O)O,O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)CO	O=C([O-])CN(CCN(CC(=O)[O-])C(=O)CO)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C(=O)[CH-]O)CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-][O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)C(=O)C[O-])CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)O)C(=O)[CH-]O)CC(=O)[O-],O=C([O-])CN(CCN(CC(=O)[O-])C(=O)C[O-])CC(=O)O,O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)C(=O)[CH-][O-]	mol37938	O=C(O)CN(CCN(CC(=O)O)C(=O)CO)CC(=O)O
7.69000005722046	QSARToolbox	-1	-2	O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])([O-])c1cn2c([nH+]1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO	O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])([O-])c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P([O-])(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-]([O-])[C@@H](O)[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H]([O-])[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H]2CO,O=P(O)(O)c1cn2c(n1)[C-](O)[C@@H](O)[C@H](O)[C@H]2C[O-],O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]2C[O-]	mol37939	O=P(O)(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
4.5	QSARToolbox	-1	-2	O=S(=O)([O-])c1c(F)c(F)c(O)c(F)c1F,O=S(=O)(O)c1c(F)c(F)c([O-])c(F)c1F	O=S(=O)([O-])c1c(F)c(F)c([O-])c(F)c1F	mol37940	O=S(=O)(O)c1c(F)c(F)c(O)c(F)c1F
2.6800000667572	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)(O)c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)[nH+]c(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)[nH+]3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1N=[NH+]c1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1[NH+]=Nc1ccccc1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([NH2+]c3nc(Cl)nc(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c(O)c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2[nH+]c(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	O=S(=O)(O)c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([NH2+]c2nc(Cl)nc(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c2c([O-])c1N=Nc1ccccc1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)[nH+]2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c([NH+]=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([N-]c3nc(Cl)nc(Cl)n3)c2c(O)c1N=Nc1ccccc1,O=S(=O)([O-])c1cc([N-]c2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Cl)n2)c2c([O-])c(N=[NH+]c3ccccc3)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(Nc2nc(Cl)[nH+]c(Cl)n2)c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1	mol37941	O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
10.1999998092651	QSARToolbox	0	-1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c(O)c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/N=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c(O)c([O-])c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c([O-])c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c([O-])c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(O)c(/[NH+]=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(O)c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)c3ccccc23)cc1	mol37942	O=S(=O)(O)c1ccc(/N=N/c2c(O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccccc23)cc1
7.90999984741211	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2ccccc12	mol37943	O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ccccc12
7.98999977111816	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ccccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12	O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2ccccc12	mol37944	O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ccccc12
2.76999998092651	QSARToolbox	0	-1	O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ccc(Cl)cc2)c([O-])c2ncccc12	mol37945	O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ncccc12
2.21000003814697	QSARToolbox	1	0	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12	O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Br)cc2Br)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Br)cc2Br)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Br)cc2Br)c([O-])c2[nH+]cccc12	mol37946	O=S(=O)(O)c1cc(N=Nc2ncc(Br)cc2Br)c(O)c2ncccc12
2.23000001907349	QSARToolbox	1	0	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12	O=S(=O)(O)c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=[NH+]c2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)(O)c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc([NH+]=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=Nc2[nH+]cc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc([NH+]=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc(N=[NH+]c2ncc(Cl)cc2Cl)c(O)c2ncccc12,O=S(=O)([O-])c1cc([NH+]=[NH+]c2ncc(Cl)cc2Cl)c([O-])c2ncccc12	mol37947	O=S(=O)(O)c1cc(N=Nc2ncc(Cl)cc2Cl)c(O)c2ncccc12
10.3199996948242	QSARToolbox	-5	-6	""	""	mol37948	O=C(NCCN(CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)CCNC(=O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O)c1cc(S(=O)(=O)O)cc(-c2ccccn2)c1O
4.80999994277954	QSARToolbox	-5	-6	O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O	O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S2(=O)=O,O=S(=O)([O-])c1cc2c([O-])c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)[O-])cc(c1[O-])S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1[O-])S2(=O)=O	mol37949	O=S(=O)(O)c1cc2c(O)c(c1)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S(=O)(=O)c1cc(S(=O)(=O)O)cc(c1O)S2(=O)=O
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7.67999982833862	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c3cc(S(=O)(=O)O)ccc23)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c3cc(S(=O)(=O)[O-])ccc23)cc1	mol37951	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c3cc(S(=O)(=O)O)ccc23)cc1
8.10999965667725	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])c3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])c3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])c3ccccc23)cc1	mol37952	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)c3ccccc23)cc1
10.7299995422363	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([NH+]=Nc3ncc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ncc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Br)cc3Br)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]cc(Br)cc3Br)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)cc3Br)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Br)cc3Br)c([O-])ccc2c1	mol37953	O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)cc3Br)c(O)ccc2c1
10.6999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(N=Nc3[nH+]cc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c([O-])ccc2c1	mol37954	O=S(=O)(O)c1ccc2c(N=Nc3ncc(Cl)cc3Cl)c(O)ccc2c1
10.3599996566772	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1	mol30965	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1
-2.16	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccc(Cl)cc3)c(O)ccc2c1	mol30965	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1
10.6199998855591	QSARToolbox	-1	-2	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30974	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
-2.99	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1	O=[N+]([O-])c1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30974	O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
10.3100004196167	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c([O-])ccc2c1	mol37955	O=S(=O)(O)c1ccc2c(/N=N/c3cccc(C(F)(F)F)c3)c(O)ccc2c1
10.6599998474121	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
-1.89	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/N=[NH+]/c3ccccc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccccc3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccccc3)c(O)ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
10.43	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccccc3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccccc3)c([O-])ccc2c1	mol30941	O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1
8.30000019073486	QSARToolbox	-3	-4	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
5.69999980926514	QSARToolbox	-2	-3	COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	mol37956	COc1cc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
4.59999990463257	QSARToolbox	-1	-2	COc1cc([C@H](COCC[NH+](CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC	COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)O)OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCCN(CC(=O)[O-])CC(=O)O)c([N+](=O)[O-])cc1OC,COc1cc([C@H](COCC[NH+](CC(=O)[O-])CC(=O)[O-])OCC[NH+](CC(=O)[O-])CC(=O)[O-])c([N+](=O)[O-])cc1OC	mol37957	COc1cc(C(COCCN(CC(=O)O)CC(=O)O)OCCN(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC
3.88000011444092	QSARToolbox	0	-1	N#CSCCC(=O)O,[NH+]#CSCCC(=O)[O-]	N#CSCCC(=O)[O-]	mol37958	N#CSCCC(=O)O
8.5	QSARToolbox	-1	-2	O=C1C(=NNc2ccccc2)C=C(S(=O)(=O)[O-])c2ccccc21,O=C1C(=N[N-]c2ccccc2)C=C(S(=O)(=O)O)c2ccccc21	O=C1C(=N[N-]c2ccccc2)C=C(S(=O)(=O)[O-])c2ccccc21	mol37959	O=C1C(=NNc2ccccc2)C=C(S(=O)(=O)O)c2ccccc21
2.85999989509583	QSARToolbox	3	2	O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1	O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)(O)Cc1ccc(CN(CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(CN(CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)(O)Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CCN(Cc2ccccn2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(C[NH+](CC[NH+](Cc2ccccn2)Cc2cccc[nH+]2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CN(CCN(Cc2cccc[nH+]2)Cc2cccc[nH+]2)Cc2cccc[nH+]2)cc1	mol37962	O=S(=O)(O)Cc1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
9.09000015258789	QSARToolbox	0	-1	O=S(=O)(O)Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(C[NH2+]CCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)([O-])Cc1ccc(CNCCN(Cc2ccccn2)Cc2cccc[nH+]2)cc1,O=S(=O)([O-])Cc1ccc(CNCC[NH+](Cc2ccccn2)Cc2ccccn2)cc1	O=S(=O)([O-])Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1,O=S(=O)(O)[CH-]c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1	mol37963	O=S(=O)(O)Cc1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)cc1
10.8000001907349	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(S(=O)(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(S(=O)(=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(S(=O)(=O)O)cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(S(=O)(=O)[O-])cc1	mol37964	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(S(=O)(=O)O)cc1
11.3000001907349	QSARToolbox	-3	-4	O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[N-]c2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21	O=C1/C(=N\[N-]c2ccc(S(=O)(=O)[O-])cc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37965	O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
11.5	QSARToolbox	-2	-3	O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21	O=C1/C(=N\[N-]c2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37966	O=C1/C(=N\Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
11.6999998092651	QSARToolbox	0	-1	O=C1/C(=[NH+]\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=N\[NH2+]c2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21,O=C1/C(=[NH+]\Nc2ccccc2Cl)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37967	O=C1/C(=N\Nc2ccccc2Cl)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
13.1999998092651	QSARToolbox	-3	-4	O=C1/C(=N\Nc2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21,O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)O)ccc21	O=C1/C(=N\[N-]c2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21	mol37968	O=C1/C(=N\Nc2ccccc2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21
10.5	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc(Cl)cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc(Cl)cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc(Cl)cc1	mol37969	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(Cl)cc1
10.6999998092651	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccc([N+](=O)[O-])cc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccc([N+](=O)[O-])cc1	mol37970	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1
10.8000001907349	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1	mol37971	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1
11.3000001907349	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1Cl,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1Cl	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1Cl	mol37972	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1Cl
11.6000003814697	QSARToolbox	-1	-2	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1[N+](=O)[O-],O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1[N+](=O)[O-]	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1[N+](=O)[O-]	mol37973	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1[N+](=O)[O-]
12.1000003814697	QSARToolbox	-2	-3	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)[O-],O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)O,O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1S(=O)(=O)[O-]	O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)[O-]	mol37974	O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1S(=O)(=O)O
7.82999992370606	QSARToolbox	0	-1	O/N=N/C(c1ccccc1)c1ccccc1	[O-]/N=N/C(c1ccccc1)c1ccccc1	mol37975	O/N=N/C(c1ccccc1)c1ccccc1
7.63000011444092	QSARToolbox	0	-1	O/N=N/Cc1c(F)c(F)c(F)c(F)c1F	[O-]/N=N/Cc1c(F)c(F)c(F)c(F)c1F	mol37976	O/N=N/Cc1c(F)c(F)c(F)c(F)c1F
7.96999979019165	QSARToolbox	0	-1	O/N=N/Cc1cc(Cl)cc(Cl)c1	[O-]/N=N/Cc1cc(Cl)cc(Cl)c1	mol37977	O/N=N/Cc1cc(Cl)cc(Cl)c1
7.8600001335144	QSARToolbox	0	-1	O/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	[O-]/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol37978	O/N=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
8.02999973297119	QSARToolbox	0	-1	O/N=N/Cc1ccc(Cl)cc1	[O-]/N=N/Cc1ccc(Cl)cc1	mol37979	O/N=N/Cc1ccc(Cl)cc1
7.94999980926514	QSARToolbox	0	-1	O/N=N/Cc1ccc(C(F)(F)F)cc1	[O-]/N=N/Cc1ccc(C(F)(F)F)cc1	mol37980	O/N=N/Cc1ccc(C(F)(F)F)cc1
8.15999984741211	QSARToolbox	0	-1	O/N=N/Cc1ccccc1	[O-]/N=N/Cc1ccccc1	mol37981	O/N=N/Cc1ccccc1
5.0	QSARToolbox	0	-1	O=[P@@]([O-])(O)OC[N+]12CCC(CC1)CC2	O=P([O-])([O-])OC[N+]12CCC(CC1)CC2	mol37982	O=P([O-])(O)OC[N+]12CCC(CC1)CC2
4.55000019073486	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1[O-]	mol37985	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O
4.3600001335144	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1[O-]	mol37986	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O
3.51999998092651	QSARToolbox	1	0	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1[O-]	mol37987	CCOc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O
6.09999990463257	QSARToolbox	2	1	CN(C)c1ccc2ccc(-c3ccc([NH+](C)C)cc3)[o+]c2c1,CN(C)c1ccc(-c2ccc3ccc([NH+](C)C)cc3[o+]2)cc1	CN(C)c1ccc(-c2ccc3ccc(N(C)C)cc3[o+]2)cc1	mol37988	CN(C)c1ccc(-c2ccc3ccc(N(C)C)cc3[o+]2)cc1
4.46999979019165	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1[O-]	mol37990	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Br)c1O
4.21999979019165	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1[O-]	mol37991	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc(Cl)c1O
3.60999989509583	QSARToolbox	1	0	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1[O-]	mol37992	COc1cc(/C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc([N+](=O)[O-])c1O
5.30000019073486	QSARToolbox	1	0	C[S+](C)c1c(Br)cc(O)cc1Br	C[S+](C)c1c(Br)cc([O-])cc1Br	mol37995	C[S+](C)c1c(Br)cc(O)cc1Br
5.40999984741211	QSARToolbox	1	0	C[S+](C)c1c(Cl)cc(O)cc1Cl	C[S+](C)c1c(Cl)cc([O-])cc1Cl	mol37996	C[S+](C)c1c(Cl)cc(O)cc1Cl
2.51999998092651	QSARToolbox	2	1	C[n+]1c2ccccc2c(-c2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)c2ccccc21	C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21	mol37997	C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21
4.73000001907349	QSARToolbox	1	0	Cc1cc(C)[n+]2cccc(O)c2n1,Cc1cc(C)[n+]2cccc([O-])c2[nH+]1	Cc1cc(C)[n+]2cccc([O-])c2n1	mol37998	Cc1cc(C)[n+]2cccc(O)c2n1
3.1800000667572	QSARToolbox	2	1	Cc1cc([NH+]2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12	Cc1cc(N2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12	mol37999	Cc1cc(N2CCOCCOCCOCCOCC2)ccc1-c1c2ccccc2[n+](C)c2ccccc12
7.69000005722046	QSARToolbox	1	0	Cc1sc2cc(O)ccc2[n+]1C	Cc1sc2cc([O-])ccc2[n+]1C,[CH2-][n+]1c(C)sc2cc(O)ccc21	mol38000	Cc1sc2cc(O)ccc2[n+]1C
8.44999980926514	QSARToolbox	1	0	COc1c(O)ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4	COc1c([O-])ccc2c1C[N@+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4	mol38002	COc1c(O)ccc2c1C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4
3.96000003814697	QSARToolbox	-1	-2	O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br,O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	mol38004	O=C1C(Br)=CC(=C(c2cc(Br)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C1Br
2.25	QSARToolbox	2	1	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1	C[N+](C)(C)c1cc(C(=O)[O-])cc([N+](C)(C)C)c1	mol23043	C[N+](C)(C)c1cc(C(=O)O)cc([N+](C)(C)C)c1
8.69999980926514	QSARToolbox	-1	-2	[O]c1ccc(O)c2c([O-])ccc(O)c12,[O]c1ccc(O)c2c(O)ccc([O-])c12,[O]c1ccc([O-])c2c(O)ccc(O)c12	[O]c1ccc(O)c2c([O-])ccc([O-])c12,[O]c1ccc([O-])c2c([O-])ccc(O)c12,[O]c1ccc([O-])c2c(O)ccc([O-])c12	mol38006	[O]c1ccc(O)c2c(O)ccc(O)c12
7.59999990463257	QSARToolbox	0	-1	[O]c1ccc(O)c2c(O)ccc(O)c12	[O]c1ccc(O)c2c([O-])ccc(O)c12,[O]c1ccc(O)c2c(O)ccc([O-])c12,[O]c1ccc([O-])c2c(O)ccc(O)c12	mol38006	[O]c1ccc(O)c2c(O)ccc(O)c12
5.0	QSARToolbox	-1	-2	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[O-])cc1O	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C-]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[O-])cc1O,[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[O-])cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C(=O)[C@@H]2[O-])cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc([O-])c3C(=O)[C@@H]2O)cc1O,[O]c1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc1[O-],[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C-]2[O-])cc1O	mol38007	[O]c1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc1O
5.71000003814697	QSARToolbox	1	0	c1cc2ccc3c[nH+]ccc3c2[nH]1	c1cc2c(ccc3cc[nH]c32)cn1	mol38008	c1cc2c(ccc3cc[nH]c32)cn1
5.67999982833862	QSARToolbox	1	0	c1cc2ccc3c[nH+]ccc3c2[nH]1	c1cc2c(ccc3cc[nH]c32)cn1	mol38008	c1cc2c(ccc3cc[nH]c32)cn1
2.69000005722046	QSARToolbox	1	0	C(C#Cc1cc[nH+]cc1)#Cc1ccccc1	C(C#Cc1ccncc1)#Cc1ccccc1	mol38009	C(C#Cc1ccncc1)#Cc1ccccc1
2.6800000667572	QSARToolbox	2	1	C1=NC=N[C@H]2[NH+]=C(c3ccccc3)[NH+]=C12,C1=NC=[NH+][C@H]2[NH+]=C(c3ccccc3)N=C12,C1=N[C@H]2N=C(c3ccccc3)[NH+]=C2C=[NH+]1,C1=NC=[NH+][C@H]2N=C(c3ccccc3)[NH+]=C12,C1=[NH+]C=[NH+][C@H]2N=C(c3ccccc3)N=C12,C1=N[C@H]2[NH+]=C(c3ccccc3)N=C2C=[NH+]1	C1=NC=N[C@H]2[NH+]=C(c3ccccc3)N=C12,C1=N[C@H]2N=C(c3ccccc3)N=C2C=[NH+]1,C1=NC=[NH+][C@H]2N=C(c3ccccc3)N=C12,C1=NC=N[C@H]2N=C(c3ccccc3)[NH+]=C12	mol38010	C1=NC=NC2N=C(c3ccccc3)N=C12
3.40000009536743	QSARToolbox	2	1	c1ccc(N=C(c2cccc[nH+]2)c2cccc[nH+]2)cc1,c1ccc([NH+]=C(c2ccccn2)c2cccc[nH+]2)cc1	c1ccc(N=C(c2ccccn2)c2cccc[nH+]2)cc1,c1ccc([NH+]=C(c2ccccn2)c2ccccn2)cc1	mol38011	c1ccc(N=C(c2ccccn2)c2ccccn2)cc1
9.78999996185303	QSARToolbox	0	-1	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[n-]2)cc1	mol38012	c1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
4.57999992370606	QSARToolbox	1	0	c1ccc(-c2ccc3ccc4ccc(-c5cccc[nH+]5)nc4c3n2)nc1,c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)[nH+]c4c3n2)nc1	c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)nc4c3n2)nc1	mol38013	c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)nc4c3n2)nc1
4.34999990463257	QSARToolbox	0	-1	c1ccc(-c2nnn[nH]2)nc1	c1ccc(-c2nnn[n-]2)nc1	mol38014	c1ccc(-c2nnn[nH]2)nc1
5.0	QSARToolbox	1	0	c1c[nH+]c2c(c1)ccc1[nH]ccc12	c1cnc2c(c1)ccc1[nH]ccc12	mol38016	c1cnc2c(c1)ccc1[nH]ccc12
5.0	QSARToolbox	1	0	c1c[nH+]c2ccc3[nH]ccc3c2c1	c1cnc2ccc3[nH]ccc3c2c1	mol38017	c1cnc2ccc3[nH]ccc3c2c1
4.92000007629395	QSARToolbox	1	0	c1c[nH+]c2ccc3cc[nH]c3c2c1	c1cnc2ccc3cc[nH]c3c2c1	mol38018	c1cnc2ccc3cc[nH]c3c2c1
-1.88999998569489	QSARToolbox	2	1	CCN(CC)c1ccc([NH+]=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1	CC[NH+](CC)c1ccc(N=Nc2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc([NH+]=Nc2ccc([O-])cc2)cc1,CCN(CC)c1ccc([NH+]=[NH+]c2ccc([O-])cc2)cc1,CCN(CC)c1ccc(N=[NH+]c2ccc(O)cc2)cc1,CC[NH+](CC)c1ccc(N=[NH+]c2ccc([O-])cc2)cc1,CCN(CC)c1ccc([NH+]=Nc2ccc(O)cc2)cc1	mol38019	CCN(CC)c1ccc(N=Nc2ccc(O)cc2)cc1
3.90000009536743	QSARToolbox	1	0	c1ccc(C(Oc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(Oc2ccccn2)c2ccccc2)cc1	mol38020	c1ccc(C(Oc2ccccn2)c2ccccc2)cc1
9.88000011444092	QSARToolbox	1	0	C[NH+]1C(N)=CC=[NH+][C@H]1[S-],CN1C([NH3+])=CC=N[C@H]1S,C[NH+]1C(N)=CC=N[C@H]1S,CN1C(N)=CC=[NH+][C@H]1S,C[NH+]1C([NH3+])=CC=N[C@H]1[S-],CN1C([NH3+])=CC=[NH+][C@H]1[S-]	CN1C(N)=CC=N[C@H]1S,CN1C(N)=CC=[NH+][C@H]1[S-],CN1C([NH3+])=CC=N[C@H]1[S-],C[NH+]1C(N)=CC=N[C@H]1[S-]	mol38021	CN1C(N)=CC=NC1S
1.79999995231628	QSARToolbox	1	0	Oc1ccc(C(F)(F)F)c2ccc[nH+]c12	[O-]c1ccc(C(F)(F)F)c2ccc[nH+]c12,Oc1ccc(C(F)(F)F)c2cccnc12	mol4429	Oc1ccc(C(F)(F)F)c2cccnc12
2.97000002861023	QSARToolbox	1	0	CSc1nc[nH+]c2ccccc12,CSc1[nH+]cnc2ccccc12	CSc1ncnc2ccccc12	mol4646	CSc1ncnc2ccccc12
3.01	AttenGpKa training set	1	0	CSc1nc[nH+]c2ccccc12,CSc1[nH+]cnc2ccccc12	CSc1ncnc2ccccc12	mol4646	CSc1ncnc2ccccc12
8.19999980926514	QSARToolbox	1	0	C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1	CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1	mol38022	CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1
3.20000004768372	QSARToolbox	1	0	Clc1cc(Cl)c2nc[nH+]cc2c1,Clc1cc(Cl)c2[nH+]cncc2c1	Clc1cc(Cl)c2ncncc2c1	mol4612	Clc1cc(Cl)c2ncncc2c1
3.06	AttenGpKa training set	1	0	Clc1cc(Cl)c2nc[nH+]cc2c1,Clc1cc(Cl)c2[nH+]cncc2c1	Clc1cc(Cl)c2ncncc2c1	mol4612	Clc1cc(Cl)c2ncncc2c1
8.56999969482422	QSARToolbox	1	0	CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CCCNC[C@H](O)c1ccc(O)c(O)c1,CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1	mol24311	CCCNCC(O)c1ccc(O)c(O)c1
8.57	AttenGpKa training set	1	0	CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	CCC[NH2+]C[C@H](O)c1ccc([O-])c(O)c1,CCCNC[C@H](O)c1ccc(O)c(O)c1,CCC[NH2+]C[C@H](O)c1ccc(O)c([O-])c1	mol24311	CCCNCC(O)c1ccc(O)c(O)c1
3.75	QSARToolbox	1	0	[NH3+]c1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-],Nc1nc(=O)n([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)cc1O,Nc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1nc(=[OH+])n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,[NH3+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)cc1O	Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,Nc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-],[NH3+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	mol38023	Nc1nc(=O)n(C2CC(O)C(CO)O2)cc1O
7.69999980926514	QSARToolbox	0	-1	Oc1ncc2nccnc2n1,[O-]c1ncc2ncc[nH+]c2n1,[O-]c1ncc2[nH+]ccnc2n1	[O-]c1ncc2nccnc2n1	mol4811	Oc1ncc2nccnc2n1
7.7	AttenGpKa training set	0	-1	Oc1ncc2nccnc2n1,[O-]c1ncc2ncc[nH+]c2n1,[O-]c1ncc2[nH+]ccnc2n1	[O-]c1ncc2nccnc2n1	mol4811	Oc1ncc2nccnc2n1
6.40999984741211	QSARToolbox	0	-1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.20000004768372	QSARToolbox	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
6.43	AttenGpKa training set	0	-1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
-2.0	AttenGpKa training set	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.2	AttenGpKa training set	1	0	[O-]c1cnc2c[nH+]c[nH+]c2n1,Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1,[O-]c1c[nH+]c2c[nH+]cnc2n1	Oc1cnc2cncnc2n1,[O-]c1cnc2c[nH+]cnc2n1,[O-]c1cnc2cnc[nH+]c2n1,[O-]c1c[nH+]c2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
10.6300001144409	QSARToolbox	1	0	Cc1[nH+]c2c([O-])nc(=O)n(C)c2[nH+]c1O,Cc1[nH+]c2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2[nH+]c1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1O,Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1O	Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c([O-])nc(=O)n(C)c2[nH+]c1O	mol8139	Cc1nc2c(O)nc(=O)n(C)c2nc1O
3.74000000953674	QSARToolbox	0	-1	Cc1[nH+]c2c(O)nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1O,Cc1nc2c(O)[nH+]c(=O)n(C)c2nc1[O-],Cc1nc2c([O-])nc(=O)n(C)c2[nH+]c1O	Cc1nc2c([O-])nc(=O)n(C)c2nc1O,Cc1[nH+]c2c([O-])nc(=O)n(C)c2nc1[O-],Cc1nc2c(O)nc(=O)n(C)c2nc1[O-]	mol8139	Cc1nc2c(O)nc(=O)n(C)c2nc1O
6.73999977111816	QSARToolbox	0	-1	O=c1[nH]c(=O)c2[nH]cnc(=O)c2[nH]1	O=c1[n-]c2c(=O)nc[nH]c2c(=O)[nH]1,O=c1[nH]c(=O)c2[n-]cnc(=O)c2[nH]1,O=c1[n-]c(=O)c2[nH]cnc(=O)c2[nH]1	mol38024	O=c1[nH]c(=O)c2[nH]cnc(=O)c2[nH]1
10.3699998855591	QSARToolbox	1	0	NC(=[NH2+])c1cccc([N+](=O)[O-])c1	N=C(N)c1cccc([N+](=O)[O-])c1	mol38025	N=C(N)c1cccc([N+](=O)[O-])c1
9.64999961853027	QSARToolbox	2	1	C1CNCCOCC[NH2+]CCNCCOCCNCC[NH2+]CCOCCN1,C1CNCCOCCNCC[NH2+]CCOCC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CCOCCNCCNCCOCCN1,C1CNCCOCC[NH2+]CCNCCOCC[NH2+]CCNCCOCCN1	C1CNCCOCCNCC[NH2+]CCOCCNCCNCCOCCN1	mol38026	C1CNCCOCCNCCNCCOCCNCCNCCOCCN1
9.14999961853027	QSARToolbox	2	1	C1CNCCOCC[NH2+]CCNCCOCCNCC[NH2+]CCOCCN1,C1CNCCOCCNCC[NH2+]CCOCC[NH2+]CCNCCOCCN1,C1CNCCOCC[NH2+]CC[NH2+]CCOCCNCCNCCOCCN1,C1CNCCOCC[NH2+]CCNCCOCC[NH2+]CCNCCOCCN1	C1CNCCOCCNCC[NH2+]CCOCCNCCNCCOCCN1	mol38026	C1CNCCOCCNCCNCCOCCNCCNCCOCCN1
10.6999998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCC[NH2+]CCCNCCCNCCCNCCC[NH2+]CCCNC1	C1CNCCCNCCCNCCCNCCC[NH2+]CCCNCCCNCCCNC1	mol38027	C1CNCCCNCCCNCCCNCCCNCCCNCCCNCCCNC1
10.4499998092651	QSARToolbox	2	1	C1CNCCCNCCC[NH2+]CCCNCCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCC[NH2+]CCCNCCCNCCCNC1,C1CNCCCNCCCNCCC[NH2+]CCCNCCC[NH2+]CCCNCCCNC1,C1CNCCCNCCC[NH2+]CCCNCCCNCCCNCCC[NH2+]CCCNC1	C1CNCCCNCCCNCCCNCCC[NH2+]CCCNCCCNCCCNC1	mol38027	C1CNCCCNCCCNCCCNCCCNCCCNCCCNCCCNC1
1.20000004768372	QSARToolbox	4	3	C1C[NH2+]CC[NH2+]CCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CC[NH2+]CCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CC[NH2+]CCOCCN1	mol38028	C1CNCCNCCOCCNCCN1
6.84999990463257	QSARToolbox	1	0	CN(C)/C=N/c1ccc(Cl)c[nH+]1,CN(C)/C=[NH+]/c1ccc(Cl)cn1	CN(C)/C=N/c1ccc(Cl)cn1	mol38029	CN(C)/C=N/c1ccc(Cl)cn1
5.36999988555908	QSARToolbox	1	0	CN(C)/C=N/c1ccc([N+](=O)[O-])c[nH+]1,CN(C)/C=[NH+]/c1ccc([N+](=O)[O-])cn1	CN(C)/C=N/c1ccc([N+](=O)[O-])cn1	mol38030	CN(C)/C=N/c1ccc([N+](=O)[O-])cn1
9.31999969482422	QSARToolbox	1	0	C[NH2+]CCOc1cc(C)c(O)cc1C(C)C	C[NH2+]CCOc1cc(C)c([O-])cc1C(C)C,CNCCOc1cc(C)c(O)cc1C(C)C	mol38031	CNCCOc1cc(C)c(O)cc1C(C)C
7.09999990463257	QSARToolbox	1	0	COc1cccc(OC)c1OCC[NH+](C)CCOc1cc(C)c(O)cc1C(C)C	COc1cccc(OC)c1OCC[NH+](C)CCOc1cc(C)c([O-])cc1C(C)C,COc1cccc(OC)c1OCCN(C)CCOc1cc(C)c(O)cc1C(C)C	mol38032	COc1cccc(OC)c1OCCN(C)CCOc1cc(C)c(O)cc1C(C)C
5.90000009536743	QSARToolbox	1	0	C1CNCCN(Cc2n[nH]c(CN3CCNCC[NH2+]CC3)n2)CCN1,C1CNCCN(Cc2nc(CN3CCNCCNCC3)[nH+][nH]2)CCN1,C1CNCCN(Cc2n[nH]c(C[NH+]3CCNCCNCC3)n2)CCN1,C1CNCCN(Cc2nc(C[NH+]3CCNCCNCC3)n[nH]2)CCN1,C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)[nH+]2)CCN1,C1CNCCN(Cc2nc(CN3CCNCC[NH2+]CC3)n[nH]2)CCN1	C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1	mol38033	C1CNCCN(Cc2n[nH]c(CN3CCNCCNCC3)n2)CCN1
5.32000017166138	QSARToolbox	1	0	NCCNCc1cc(C[NH2+]CCN)n[nH]1,NCCNCc1cc(CNCC[NH3+])[nH]n1,NCCNCc1cc(CNCCN)[nH+][nH]1,NCCNCc1cc(CNCC[NH3+])n[nH]1,NCCNCc1cc(C[NH2+]CCN)[nH]n1	NCCNCc1cc(CNCCN)[nH]n1	mol38034	NCCNCc1cc(CNCCN)[nH]n1
4.3899998664856	QSARToolbox	0	-1	CC(C)(C)P(c1ccc(C(=O)O)cc1)C(C)(C)C	CC(C)(C)P(c1ccc(C(=O)[O-])cc1)C(C)(C)C	mol38035	CC(C)(C)P(c1ccc(C(=O)O)cc1)C(C)(C)C
9.36999988555908	QSARToolbox	0	-1	O=C([O-])[C@@H]1OCC[NH2+]CCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCOCCOCC[NH2+]CCO[C@H]1C(=O)O,O=C(O)[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCC[NH2+]CCOCCOCC[NH2+]CCO[C@H]1C(=O)[O-]	O=C([O-])[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCOCCOCC[NH2+]CCO[C@H]1C(=O)[O-]	mol38038	O=C(O)[C@@H]1OCCNCCOCCOCCNCCO[C@H]1C(=O)O
5.23000001907349	QSARToolbox	1	0	c1ccc(CSCc2cccc[nH+]2)nc1	c1ccc(CSCc2ccccn2)nc1	mol38039	c1ccc(CSCc2ccccn2)nc1
7.94999980926514	QSARToolbox	5	4	C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCC[NH2+]CCCC1	C1CCCCC[NH2+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCCNCCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCC[NH2+]CCCC1,C1CCCCC[NH2+]CCC[NH2+]CCCNCCCCCCCCCC[NH2+]CCC[NH2+]CCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCCNCCCNCCCC1,C1CCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCCCCCCCCCNCCC[NH2+]CCCNCCCC1	mol38040	C1CCCCCNCCCNCCCNCCCCCCCCCCNCCCNCCCNCCCC1
4.15000009536743	QSARToolbox	5	4	C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCC[NH2+]CCNCC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1	C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCCNCC[NH2+]CC[NH2+]CCCC1,C1CCCCNCC[NH2+]CCNCCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCCNCCNCC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CC[NH2+]CCCC1,C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CC[NH2+]CCNCCCC1,C1CCCCNCC[NH2+]CC[NH2+]CCCCCCCCC[NH2+]CCNCC[NH2+]CCCC1,C1CCCC[NH2+]CCNCC[NH2+]CCCCCCCCC[NH2+]CCNCC[NH2+]CCCC1	mol38041	C1CCCCNCCNCCNCCCCCCCCCNCCNCCNCCCC1
7.90000009536743	QSARToolbox	5	4	C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCC[NH2+]CCCNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1	C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCCNCCC[NH2+]CCC[NH2+]CCC1,C1CCCNCCCNCCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCC[NH2+]CCCNCCC[NH2+]CCCCCCC[NH2+]CCCNCCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCCNCCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCCNCCCCCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC1,C1CCCNCCC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]CCCNCCC1	mol38042	C1CCCNCCCNCCCNCCCCCCCNCCCNCCCNCCC1
4.05999994277954	QSARToolbox	3	2	C1C[NH2+]CC[NH2+]CCOCCOCC[NH2+]C1	C1C[NH2+]CCNCCOCCOCC[NH2+]C1,C1CNCCOCCOCC[NH2+]CC[NH2+]C1,C1CNCC[NH2+]CCOCCOCC[NH2+]C1	mol38043	C1CNCCNCCOCCOCCNC1
9.94999980926514	QSARToolbox	1	0	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2C,CC#C[C@H](C)Oc1cc([NH3+])c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C,CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=[OH+])N[C@H]1C[C@H]2CC[C@@H](C1)N2C	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C	mol38044	CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2C
8.19999980926514	QSARToolbox	1	0	CC(=[OH+])Nc1ccc2cc3ccc(N)cc3nc2c1,CC(=O)Nc1ccc2cc3ccc(N)cc3[nH+]c2c1,CC(=O)Nc1ccc2cc3ccc([NH3+])cc3nc2c1	CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1	mol38045	CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1
6.25	QSARToolbox	1	0	CC(=O)Nc1ccc2cc3ccc(NC(C)=[OH+])cc3nc2c1,CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3[nH+]c2c1	CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1	mol38046	CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
9.39000034332275	QSARToolbox	1	0	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H]([OH2+])[C@@H](O)C2,CC(C)(C)NC[C@@H]([OH2+])COc1cccc2c1C[C@@H](O)[C@@H](O)C2,CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2,CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H]([OH2+])C2	CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2	mol38047	CC(C)(C)NCC(O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2
9.31999969482422	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H]([OH2+])CNC(C)(C)C,C=CCOc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C	C=CCOc1ccccc1OC[C@@H](O)CNC(C)(C)C	mol38048	C=CCOc1ccccc1OCC(O)CNC(C)(C)C
8.51000022888184	QSARToolbox	1	0	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)[NH2+]C(C)(C)C1,CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=[OH+])OC1CC(C)(C)NC(C)(C)C1	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)NC(C)(C)C1	mol38049	CC(C)(CC(=O)OC1CC(C)(C)NC(C)(C)C1)CC(=O)OC1CC(C)(C)NC(C)(C)C1
8.36999988555908	QSARToolbox	1	0	CC(C)(CCCN)CCC[NH3+]	CC(C)(CCCN)CCCN	mol38050	CC(C)(CCCN)CCCN
2.70000004768372	QSARToolbox	0	-1	CC(C)(CNCC(C)(C)C(=O)O)C(=O)O,CC(C)(C[NH2+]CC(C)(C)C(=O)O)C(=O)[O-]	CC(C)(C[NH2+]CC(C)(C)C(=O)[O-])C(=O)[O-],CC(C)(CNCC(C)(C)C(=O)O)C(=O)[O-]	mol38051	CC(C)(CNCC(C)(C)C(=O)O)C(=O)O
10.0	QSARToolbox	0	-1	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CC[NH+]1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)([O-])C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	mol38054	COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
8.36999988555908	QSARToolbox	0	-1	COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc(C#N)cc1,COCCNCCO[P@](=O)(O)Oc1ccc(C#N)cc1,COCCNCCO[P@](=O)([O-])Oc1ccc(C#[NH+])cc1	COCCNCCO[P@](=O)([O-])Oc1ccc(C#N)cc1	mol38055	COCCNCCOP(=O)(O)Oc1ccc(C#N)cc1
3.53999996185303	QSARToolbox	1	0	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2cccc[nH+]2)cc1,COc1ccc(SCC([OH2+])(CSc2ccc(OC)cc2)c2ccccn2)cc1	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1	mol38056	COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1
5.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)OC[C@@H](C)C[NH2+]2	COc1ccc2c(c1)OC[C@@H](C)CN2	mol38057	COc1ccc2c(c1)OCC(C)CN2
5.05000019073486	QSARToolbox	1	0	COc1ccc2c(c1)OCCC[NH2+]2	COc1ccc2c(c1)OCCCN2	mol38058	COc1ccc2c(c1)OCCCN2
2.61999988555908	QSARToolbox	1	0	COc1ccc2[nH]c3c(c2c1)CC[NH2+]c1cc(Cl)ccc1-3	COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3	mol38059	COc1ccc2[nH]c3c(c2c1)CCNc1cc(Cl)ccc1-3
3.99000000953674	QSARToolbox	1	0	COc1ccc2[nH]c3c4ccc(Cl)cc4[nH+]cc3c2c1	COc1ccc2[nH]c3c4ccc(Cl)cc4ncc3c2c1	mol38060	COc1ccc2[nH]c3c4ccc(Cl)cc4ncc3c2c1
6.19000005722046	QSARToolbox	-1	-2	CP(CC(=O)[O-])CC(=O)O	CP(CC(=O)[O-])CC(=O)[O-]	mol38061	CP(CC(=O)O)CC(=O)O
10.710000038147	QSARToolbox	0	-1	CSC[C@](O)(C[S-])c1cccc[nH+]1,CSC[C@](O)(CS)c1ccccn1,CSC[C@]([OH2+])(C[S-])c1ccccn1	CSC[C@]([O-])(CS)c1ccccn1,CSC[C@](O)(C[S-])c1ccccn1	mol38062	CSCC(O)(CS)c1ccccn1
6.65999984741211	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=[OH+])[C@@H](N)Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1	mol38063	N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)[C@@H](N)Cc1ccccc1
6.65999984741211	QSARToolbox	1	0	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=[OH+])[C@@H](N)Cc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1	mol38064	N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccccc1
8.05000019073486	QSARToolbox	2	1	NC(=[NH2+])N[C@@H]1CCCC[C@H]1[NH3+]	N=C(N)N[C@@H]1CCCC[C@H]1[NH3+],NC(=[NH2+])N[C@@H]1CCCC[C@H]1N	mol38065	N=C(N)N[C@@H]1CCCC[C@H]1N
5.09999990463257	QSARToolbox	3	2	O=C1C[NH2+]CC(=[OH+])NCCC[NH2+]CCNCCCN1,[OH+]=C1CNCC(=[OH+])NCCC[NH2+]CCNCCCN1,O=C1C[NH2+]CC(=O)NCCC[NH2+]CC[NH2+]CCCN1,O=C1CNCC(=[OH+])NCCC[NH2+]CC[NH2+]CCCN1,O=C1C[NH2+]CC(=[OH+])NCCCNCC[NH2+]CCCN1,[OH+]=C1C[NH2+]CC(=[OH+])NCCCNCCNCCCN1	[OH+]=C1CNCC(=[OH+])NCCCNCCNCCCN1,O=C1C[NH2+]CC(=[OH+])NCCCNCCNCCCN1,O=C1CNCC(=[OH+])NCCC[NH2+]CCNCCCN1,O=C1CNCC(=[OH+])NCCCNCC[NH2+]CCCN1,O=C1CNCC(=O)NCCC[NH2+]CC[NH2+]CCCN1,O=C1C[NH2+]CC(=O)NCCC[NH2+]CCNCCCN1	mol38066	O=C1CNCC(=O)NCCCNCCNCCCN1
11.2399997711182	QSARToolbox	-1	-2	O=C([O-])CN1CCNCCN(CC(=O)O)CCOCC1,O=C([O-])CN1CC[NH2+]CCN(CC(=O)[O-])CCOCC1,O=C([O-])CN1CCNCC[NH+](CC(=O)[O-])CCOCC1	O=C([O-])CN1CCNCCN(CC(=O)[O-])CCOCC1	mol38067	O=C(O)CN1CCNCCN(CC(=O)O)CCOCC1
2.98000001907349	QSARToolbox	1	0	[OH2+]C(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1,OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1cccc[nH+]1	OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1	mol38068	OC(CSc1cccc(C(F)(F)F)c1)(CSc1cccc(C(F)(F)F)c1)c1ccccn1
7.23000001907349	QSARToolbox	1	0	OCCCNCc1cc(C[NH2+]CCCO)n[nH]1,OCCCNCc1cc(CNCCC[OH2+])n[nH]1,OCCCNCc1cc(C[NH2+]CCCO)[nH]n1,OCCCNCc1cc(CNCCC[OH2+])[nH]n1,OCCCNCc1cc(CNCCCO)[nH+][nH]1	OCCCNCc1cc(CNCCCO)[nH]n1	mol38069	OCCCNCc1cc(CNCCCO)[nH]n1
4.59999990463257	QSARToolbox	0	-1	N#Cc1ccc(O[P@](=O)(O)OCCNCC(F)(F)F)cc1,N#Cc1ccc(O[P@](=O)([O-])OCC[NH2+]CC(F)(F)F)cc1,[NH+]#Cc1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)cc1	N#Cc1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)cc1	mol38070	N#Cc1ccc(OP(=O)(O)OCCNCC(F)(F)F)cc1
8.18000030517578	QSARToolbox	2	1	C[C@@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol38071	C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
7.09999990463257	QSARToolbox	0	-1	CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1	CC[C@]1(C(=O)[O-])CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1	mol38072	CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
6.36999988555908	QSARToolbox	6	5	NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](C[NH2+][C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1N)[C@H]4O)[C@@H]([OH2+])[C@H](N)C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1N)[C@H]4[OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+])[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3[NH3+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H](O)[C@@H]1O)[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]1[NH3+])[C@H]4[OH2+])[C@@H](O)[C@H](N)C[C@@H]3[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH2+]C[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H]([OH2+])[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4[NH2+]C[C@H]2O3)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1O)[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1N)[C@H]4[OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]3N,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]4NC[C@H]2O3)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](C[NH2+][C@@H]2[C@@H](O)[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]1N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3[NH3+],N[C@@H]1C[C@H](N)[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]3NC[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H]([OH2+])[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]1[NH3+])[C@H]4O)[C@@H]([OH2+])[C@H](N)C[C@@H]3N,N[C@@H]1C[C@H]([NH3+])[C@H]2O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH2+]C[C@H]3O[C@@H](O[C@@H]2[C@H]1O)[C@H](O)[C@@H]3O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4NC[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O[C@@H]4O[C@H](CN[C@@H]2[C@@H]([OH2+])[C@@H]1[OH2+])[C@@H](O[C@H]1O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]1[NH3+])[C@H]4O)[C@@H](O)[C@H]([NH3+])C[C@@H]3N,N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H]3O[C@@H]4[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)O[C@@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]4[NH2+]C[C@H]2O3)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@@H]3O[C@@H]4[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]4O[C@H]4O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@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[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O	N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4N)[C@H]3[OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3[OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3[OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]3N)O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4N)[C@H]3O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2C[OH2+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O	mol38074	NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
9.39999961853027	QSARToolbox	1	0	CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H]([OH2+])CON=C(C1CC1)C1CC1,CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1,CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1	CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CON=C(C1CC1)C1CC1	mol38075	CC(C)(Cc1c[nH]c2ccccc12)NCC(O)CON=C(C1CC1)C1CC1
10.3000001907349	QSARToolbox	0	-1	C#CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	C#CC(C)(C)NC[C@@H]([O-])CON=C(C1CC1)C1CC1	mol38076	C#CC(C)(C)NCC(O)CON=C(C1CC1)C1CC1
9.39999961853027	QSARToolbox	1	0	C[C@H](NC[C@H](O)CO[NH+]=C(C1CC1)C1CC1)c1ccccc1,C[C@H]([NH2+]C[C@H](O)CON=C(C1CC1)C1CC1)c1ccccc1,C[C@H](NC[C@H]([OH2+])CON=C(C1CC1)C1CC1)c1ccccc1	C[C@H](NC[C@H](O)CON=C(C1CC1)C1CC1)c1ccccc1	mol38077	CC(NCC(O)CON=C(C1CC1)C1CC1)c1ccccc1
9.30000019073486	QSARToolbox	1	0	COc1ccc(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)cc1OC,COc1ccc(CCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)cc1OC,COc1ccc(CCNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)cc1OC	COc1ccc(CCNC[C@H](O)CON=C(C2CC2)C2CC2)cc1OC	mol38078	COc1ccc(CCNCC(O)CON=C(C2CC2)C2CC2)cc1OC
9.14999961853027	QSARToolbox	1	0	COc1ccc(C[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1,COc1ccc(CNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)c(OC)c1,COc1ccc(CNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)c(OC)c1	COc1ccc(CNC[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1	mol38079	COc1ccc(CNCC(O)CON=C(C2CC2)C2CC2)c(OC)c1
10.1000003814697	QSARToolbox	1	0	[OH2+][C@H](CNC1CCCCC1)CON=C(C1CC1)C1CC1,O[C@H](C[NH2+]C1CCCCC1)CON=C(C1CC1)C1CC1,O[C@H](CNC1CCCCC1)CO[NH+]=C(C1CC1)C1CC1	O[C@H](CNC1CCCCC1)CON=C(C1CC1)C1CC1	mol38080	OC(CNC1CCCCC1)CON=C(C1CC1)C1CC1
9.55000019073486	QSARToolbox	1	0	Cc1ccc([NH+](CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1,Cc1ccc([NH+](CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	Cc1ccc([NH+](CC2=NCCN2)c2cccc([O-])c2)cc1,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	mol29743	Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
7.7	AttenGpKa training set	1	0	Cc1ccc([NH+](CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc(O)c2)cc1,Cc1ccc([NH+](CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	Cc1ccc([NH+](CC2=NCCN2)c2cccc([O-])c2)cc1,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,Cc1ccc(N(CC2=[NH+]CCN2)c2cccc([O-])c2)cc1	mol29743	Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
10.1000003814697	QSARToolbox	1	0	O[C@H](CNC[C@@H]1COc2ccccc2O1)CO[NH+]=C(C1CC1)C1CC1,[OH2+][C@H](CNC[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1,O[C@H](C[NH2+]C[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1	O[C@H](CNC[C@@H]1COc2ccccc2O1)CON=C(C1CC1)C1CC1	mol38081	OC(CNCC1COc2ccccc2O1)CON=C(C1CC1)C1CC1
3.79999995231628	QSARToolbox	2	1	CCSc1ccc2c(c1)N(CCC[NH+]1CC[NH+](C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)[NH+](CCC[NH+]1CCN(C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)[NH+](CCCN1CC[NH+](C)CC1)c1ccccc1S2	CCSc1ccc2c(c1)[NH+](CCCN1CCN(C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)N(CCCN1CC[NH+](C)CC1)c1ccccc1S2,CCSc1ccc2c(c1)N(CCC[NH+]1CCN(C)CC1)c1ccccc1S2	mol38082	CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
10.1999998092651	QSARToolbox	1	0	COc1ccccc1N1CCN(CCNC[C@H]([OH2+])CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CC[NH+](CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1[NH+]1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CCN(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)CC1,COc1ccccc1N1CCN(CCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)CC1	COc1ccccc1N1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1	mol38083	COc1ccccc1N1CCN(CCNCC(O)CON=C(C2CC2)C2CC2)CC1
9.85000038146973	QSARToolbox	1	0	C[C@H](CCOC(=[OH+])N(C)C)N(C)C,C[C@H](CCOC(=O)N(C)C)[NH+](C)C	C[C@H](CCOC(=O)N(C)C)N(C)C	mol38084	CC(CCOC(=O)N(C)C)N(C)C
10.5100002288818	QSARToolbox	1	0	C=CC12CC[NH+](CC1)CC2	C=CC12CCN(CC1)CC2	mol24518	C=CC12CCN(CC1)CC2
10.56	AttenGpKa training set	1	0	C=CC12CC[NH+](CC1)CC2	C=CC12CCN(CC1)CC2	mol24518	C=CC12CCN(CC1)CC2
8.89999961853027	QSARToolbox	1	0	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CC(C)(C)NC(=O)CCNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CC(C)(C)NC(=[OH+])CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])c1cccc(CNCCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1,CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol38085	CC(C)(C)NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
9.30000019073486	QSARToolbox	1	0	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)[nH+]1,CCCNC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])c1cccc(CNCCN)n1,CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(C[NH2+]CCN)n1	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1	mol38087	CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCCN)n1
3.0	QSARToolbox	2	1	C(C[NH2+]CCNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1n[nH+][nH+][nH]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1nn[nH+][nH]1,C(C[NH2+]CCNCCc1[nH]nn[nH+]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH]n[nH+][nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1nn[nH+][nH]1,C(C[NH2+]CCNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1[nH]nn[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CC[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH][nH+]n[nH+]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1nn[nH+][nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCCNCCc1n[nH+]n[nH]1	C(CNCCc1nnn[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCCNCCc1nn[nH+][nH]1	mol38088	C(CNCCc1nnn[nH]1)NCCNCCc1nnn[nH]1
7.01000022888184	QSARToolbox	1	0	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([NH3+])nc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH+]c(N)nc([O-])c21	C[n+]1cn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c2nc(N)nc(O)c21,[CH2-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c2nc(N)nc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([NH-])nc(O)c21	mol38089	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
6.19999980926514	QSARToolbox	1	0	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH+]cnc([O-])c21	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc([O-])c21,C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c2ncnc(O)c21,C[n+]1cn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c2ncnc(O)c21,[CH2-][n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c21	mol38090	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc([O-])c21
7.21999979019165	QSARToolbox	1	0	Cn1c[n+](C)c2c([O-])nc(N)[nH+]c21,Cn1c[n+](C)c2c(O)nc(N)nc21,Cn1c[n+](C)c2c([O-])nc([NH3+])nc21	Cn1c[n+](C)c2c([O-])nc(N)nc21,[CH2-][n+]1cn(C)c2nc(N)nc(O)c21,Cn1c[n+](C)c2c(O)nc([NH-])nc21	mol38091	Cn1c[n+](C)c2c([O-])nc(N)nc21
6.46000003814697	QSARToolbox	1	0	Cn1c[n+](C)c2c([O-])nc[nH+]c21,Cn1c[n+](C)c2c(O)ncnc21	[CH2-][n+]1cn(C)c2ncnc(O)c21,Cn1c[n+](C)c2c([O-])ncnc21	mol38092	Cn1c[n+](C)c2c([O-])ncnc21
8.86999988555908	QSARToolbox	2	1	CCCC[NH2+]Cc1ccc([N+](C)(C)C)cc1	CCCCNCc1ccc([N+](C)(C)C)cc1	mol38093	CCCCNCc1ccc([N+](C)(C)C)cc1
11.0200004577637	QSARToolbox	0	-1	OCCN1CCNCCN(CCO)CC1	[O-]CCN1CCNCCN(CCO)CC1	mol38094	OCCN1CCNCCN(CCO)CC1
8.94999980926514	QSARToolbox	1	0	CC(=O)N(c1cccc[nH+]1)[C@H](C)CN1CCCCC1,CC(=O)N(c1ccccn1)[C@H](C)C[NH+]1CCCCC1,CC(=[OH+])N(c1ccccn1)[C@H](C)CN1CCCCC1	CC(=O)N(c1ccccn1)[C@H](C)CN1CCCCC1	mol38095	CC(=O)N(c1ccccn1)[C@H](C)CN1CCCCC1
2.63000011444092	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
3.36999988555908	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
2.65000009536743	QSARToolbox	6	5	c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1	c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCCNCC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CCNCCNCC[NH2+]CC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1,c1cc(C[NH+]2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1C[NH+]1CCNCCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CCNCC[NH2+]CC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CCNCC[NH2+]CCNCC2)ccc1CN1CC[NH2+]CC[NH2+]CC[NH2+]CC1,c1cc(CN2CC[NH2+]CC[NH2+]CC[NH2+]CC2)ccc1CN1CC[NH2+]CCNCC[NH2+]CC1,c1cc(C[NH+]2CC[NH2+]CCNCC[NH2+]CC2)ccc1C[NH+]1CCNCC[NH2+]CCNCC1	mol38096	c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1
7.46000003814697	QSARToolbox	1	0	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H]([OH2+])[C@H](O)[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H]([OH2+])[C@@H](CO)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[OH2+])O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O	mol38098	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
8.96000003814697	QSARToolbox	1	0	O=C(CCN1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=[OH+],O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCCC1,O=C(CC[NH+]1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	O=C(CCN1CCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	mol38099	O=C(CCN1CCCC1)CN1C(=O)C2CC=CCC2C1=O
8.55000019073486	QSARToolbox	1	0	O=C1c2ccccc2C(=O)N1CC(=[OH+])CCN1CCCC1,O=C(CC[NH+]1CCCC1)CN1C(=O)c2ccccc2C1=O,O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=[OH+]	O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=O	mol38100	O=C(CCN1CCCC1)CN1C(=O)c2ccccc2C1=O
8.85999965667725	QSARToolbox	1	0	O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCCCC1,O=C(CC[NH+]1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O,O=C(CCN1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=[OH+]	O=C(CCN1CCCCC1)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	mol38101	O=C(CCN1CCCCC1)CN1C(=O)C2CC=CCC2C1=O
6.11999988555908	QSARToolbox	1	0	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC(=[OH+])CCN1CCOCC1,O=C(CCN1CCOCC1)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=[OH+],O=C(CC[NH+]1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	O=C(CCN1CCOCC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38102	O=C(CCN1CCOCC1)CN1C(=O)C2CC=CCC2C1=O
7.19999980926514	QSARToolbox	1	0	O=C(NCc1ccccc1)[C@@H]1CCC(=[OH+])N1CN1CCCCC1,O=C1CC[C@@H](C(=[OH+])NCc2ccccc2)N1CN1CCCCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1C[NH+]1CCCCC1	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCCCC1	mol38103	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCCCC1
5.09999990463257	QSARToolbox	1	0	O=C1CC[C@@H](C(=[OH+])NCc2ccccc2)N1CN1CCOCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=[OH+])N1CN1CCOCC1,O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1C[NH+]1CCOCC1	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1	mol38104	O=C(NCc1ccccc1)[C@@H]1CCC(=O)N1CN1CCOCC1
6.30000019073486	QSARToolbox	1	0	O=C1C2=C(CCCC2)C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1C2=C(CCCC2)C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1C2=C(CCCC2)C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1	O=C1C2=C(CCCC2)C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38105	O=C1C2=C(CCCC2)C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
2.99000000953674	QSARToolbox	0	-1	O=C(O)CCP(CCC(=O)O)CCC(=O)O	O=C([O-])CCP(CCC(=O)O)CCC(=O)O	mol11097	O=C(O)CCP(CCC(=O)O)CCC(=O)O
12.8999996185303	QSARToolbox	-3	-4	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1[O-],O=C([O-])CN(CCN(CC(=O)O)Cc1ccccc1[O-])Cc1ccccc1[O-],O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	O=C([O-])CN(CCN(CC(=O)[O-])Cc1ccccc1[O-])Cc1ccccc1[O-]	mol38106	O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
3.16000008583069	QSARToolbox	1	0	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1cccc[nH+]1,[OH2+]C(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1	mol38107	OC(CSc1ccc(Cl)cc1)(CSc1ccc(Cl)cc1)c1ccccn1
3.36999988555908	QSARToolbox	1	0	OC(CSc1ccccc1)(CSc1ccccc1)c1cccc[nH+]1,[OH2+]C(CSc1ccccc1)(CSc1ccccc1)c1ccccn1	OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1	mol38108	OC(CSc1ccccc1)(CSc1ccccc1)c1ccccn1
7.30000019073486	QSARToolbox	3	2	OC1CN2CCNCCNCC[NH2+]CC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CC[NH2+]CCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCC[NH2+]CCNCCN(CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CC[NH2+]CC2)C1,[OH2+]C1C[NH+]2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CC[NH2+]CCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCCNCC2)C1	OC1CN2CCNCCNCCNCC[NH+](CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CCNCC[NH2+]CC2)C1,OC1CN2CCNCCNCCNCCN(CC[NH2+]CC[NH2+]CCNCC2)C1,[OH2+]C1CN2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCC[NH2+]CCNCCN(CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCCNCCNCC[NH+](CCNCC[NH2+]CCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CC[NH2+]CCNCCNCC2)C1,OC1C[NH+]2CCNCCNCCNCC[NH+](CCNCCNCCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CCNCCNCC[NH2+]CC2)C1,[OH2+]C1CN2CCNCCNCCNCCN(CC[NH2+]CCNCCNCC2)C1,OC1CN2CCNCCNCC[NH2+]CCN(CCNCC[NH2+]CCNCC2)C1	mol38109	OC1CN2CCNCCNCCNCCN(CCNCCNCCNCC2)C1
6.80000019073486	QSARToolbox	1	0	O=C(OCC(=O)N1CCN(CC[OH2+])CC1)c1ccccc1,O=C(OCC(=O)N1CC[NH+](CCO)CC1)c1ccccc1,O=C(OCC(=[OH+])N1CCN(CCO)CC1)c1ccccc1,O=C(COC(=[OH+])c1ccccc1)N1CCN(CCO)CC1	O=C(OCC(=O)N1CCN(CCO)CC1)c1ccccc1	mol38110	O=C(OCC(=O)N1CCN(CCO)CC1)c1ccccc1
8.63000011444092	QSARToolbox	-1	-2	O=[P@](O)(CNCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CNCCNC[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CNCC[NH2+]C[P@@](=O)([O-])c1ccccc1)c1ccccc1	O=[P@]([O-])(CNCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CNCCN[CH-][P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CNCCNC[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]NCCN[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1	mol38111	O=P(O)(CNCCNCP(=O)(O)c1ccccc1)c1ccccc1
4.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O[P@](=O)(O)OCCNCC(F)(F)F)c(Cl)c1,O=[N+]([O-])c1ccc(O[P@](=O)([O-])OCC[NH2+]CC(F)(F)F)c(Cl)c1	O=[N+]([O-])c1ccc(O[P@](=O)([O-])OCCNCC(F)(F)F)c(Cl)c1	mol38112	O=[N+]([O-])c1ccc(OP(=O)(O)OCCNCC(F)(F)F)c(Cl)c1
9.35000038146973	QSARToolbox	-2	-3	O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2[nH+]1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2[nH+]1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1	O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@](O)(Cc1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@](O)([CH-]c1ccc2cccc([O-])c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc(O)c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc(O)c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])([CH-]c1ccc2cccc([O-])c2n1)OCc1ccc2cccc(O)c2n1,O=[P@@](O)([CH-]c1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc([O-])c2n1)OCc1ccc2cccc([O-])c2n1,O=[P@@]([O-])(Cc1ccc2cccc(O)c2n1)O[CH-]c1ccc2cccc([O-])c2n1	mol38113	O=P(O)(Cc1ccc2cccc(O)c2n1)OCc1ccc2cccc(O)c2n1
9.72000026702881	QSARToolbox	2	1	C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H]([NH3+])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	mol38114	C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C
8.14999961853027	QSARToolbox	2	1	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C,C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C	mol38115	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
8.77999973297119	QSARToolbox	2	1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C	mol38116	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
6.05000019073486	QSARToolbox	1	0	O=C1[C@H]2CC=CC[C@H]2C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38117	O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
6.07000017166138	QSARToolbox	1	0	O=C1[C@H]2CCCC[C@H]2C(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CCCC[C@H]2C(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38118	O=C1[C@H]2CCCC[C@H]2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
7.32000017166138	QSARToolbox	1	0	CC(C)C[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],CC(C)C[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O	mol38119	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O
9.5	QSARToolbox	1	0	[OH2+][C@H](CNCCCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNCCCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@H](C[NH2+]CCCc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNCCCc1ccccc1)CON=C(C1CC1)C1CC1	mol38125	OC(CNCCCc1ccccc1)CON=C(C1CC1)C1CC1
9.5	QSARToolbox	1	0	[OH2+][C@H](CNCCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNCCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@H](C[NH2+]CCc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNCCc1ccccc1)CON=C(C1CC1)C1CC1	mol38126	OC(CNCCc1ccccc1)CON=C(C1CC1)C1CC1
9.30000019073486	QSARToolbox	1	0	[OH2+][C@@H](CNCc1ccccc1)CON=C(C1CC1)C1CC1,O[C@@H](CNCc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,O[C@@H](C[NH2+]Cc1ccccc1)CON=C(C1CC1)C1CC1	O[C@@H](CNCc1ccccc1)CON=C(C1CC1)C1CC1	mol38127	OC(CNCc1ccccc1)CON=C(C1CC1)C1CC1
9.47999954223633	QSARToolbox	1	0	C#CC12CC[NH+](CC1)CC2	C#CC12CCN(CC1)CC2	mol24516	C#CC12CCN(CC1)CC2
9.48	AttenGpKa training set	1	0	C#CC12CC[NH+](CC1)CC2	C#CC12CCN(CC1)CC2	mol24516	C#CC12CCN(CC1)CC2
9.47000026702881	QSARToolbox	1	0	CC(=O)NC12CC[NH+](CC1)CC2	CC(=O)NC12CCN(CC1)CC2	mol24577	CC(=O)NC12CCN(CC1)CC2
9.54	AttenGpKa training set	1	0	CC(=O)NC12CC[NH+](CC1)CC2	CC(=O)NC12CCN(CC1)CC2	mol24577	CC(=O)NC12CCN(CC1)CC2
9.42000007629395	QSARToolbox	1	0	CCOC(=O)C12CC[NH+](CC1)CC2	CCOC(=O)C12CCN(CC1)CC2	mol24597	CCOC(=O)C12CCN(CC1)CC2
9.505	AttenGpKa training set	1	0	CCOC(=O)C12CC[NH+](CC1)CC2	CCOC(=O)C12CCN(CC1)CC2	mol24597	CCOC(=O)C12CCN(CC1)CC2
10.0699996948242	QSARToolbox	1	0	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	CN(C)C12CCN(CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
6.41	AttenGpKa training set	2	1	C[NH+](C)C12CC[NH+](CC1)CC2	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
10.15	AttenGpKa training set	1	0	C[NH+](C)C12CCN(CC1)CC2,CN(C)C12CC[NH+](CC1)CC2	CN(C)C12CCN(CC1)CC2	mol24548	CN(C)C12CCN(CC1)CC2
9.35999965667725	QSARToolbox	1	0	C/C(CC(C)(C)NCCN(C)C)=[NH+]\O,C/C(CC(C)(C)NCC[NH+](C)C)=N\O,C/C(CC(C)(C)[NH2+]CC[NH+](C)C)=N\[O-],C/C(CC(C)(C)[NH2+]CCN(C)C)=N\O	C/C(CC(C)(C)[NH2+]CCN(C)C)=N\[O-],C/C(CC(C)(C)NCCN(C)C)=N\O,C/C(CC(C)(C)NCC[NH+](C)C)=N\[O-]	mol38128	C/C(CC(C)(C)NCCN(C)C)=N\O
9.26000022888184	QSARToolbox	1	0	COC12CC[NH+](CC1)CC2	COC12CCN(CC1)CC2	mol24521	COC12CCN(CC1)CC2
9.355	AttenGpKa training set	1	0	COC12CC[NH+](CC1)CC2	COC12CCN(CC1)CC2	mol24521	COC12CCN(CC1)CC2
10.4399995803833	QSARToolbox	1	0	COCC12CC[NH+](CC1)CC2	COCC12CCN(CC1)CC2	mol24550	COCC12CCN(CC1)CC2
10.46	AttenGpKa training set	1	0	COCC12CC[NH+](CC1)CC2	COCC12CCN(CC1)CC2	mol24550	COCC12CCN(CC1)CC2
9.46000003814697	QSARToolbox	1	0	CSC12CC[NH+](CC1)CC2	CSC12CCN(CC1)CC2	mol24561	CSC12CCN(CC1)CC2
9.46	AttenGpKa training set	1	0	CSC12CC[NH+](CC1)CC2	CSC12CCN(CC1)CC2	mol24561	CSC12CCN(CC1)CC2
6.61999988555908	QSARToolbox	2	1	C[S+](C)C12CC[NH+](CC1)CC2	C[S+](C)C12CCN(CC1)CC2	mol38129	C[S+](C)C12CCN(CC1)CC2
9.84000015258789	QSARToolbox	1	0	Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1	mol24681	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
10.01	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1	mol24681	Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
8.60999965667725	QSARToolbox	1	0	ClC12CC[NH+](CC1)CC2	ClC12CCN(CC1)CC2	mol24534	ClC12CCN(CC1)CC2
8.695	AttenGpKa training set	1	0	ClC12CC[NH+](CC1)CC2	ClC12CCN(CC1)CC2	mol24534	ClC12CCN(CC1)CC2
10.1000003814697	QSARToolbox	1	0	ClCC12CC[NH+](CC1)CC2	ClCC12CCN(CC1)CC2	mol24564	ClCC12CCN(CC1)CC2
10.21	AttenGpKa training set	1	0	ClCC12CC[NH+](CC1)CC2	ClCC12CCN(CC1)CC2	mol24564	ClCC12CCN(CC1)CC2
10.0699996948242	QSARToolbox	1	0	ICC12CC[NH+](CC1)CC2	ICC12CCN(CC1)CC2	mol24663	ICC12CCN(CC1)CC2
10.08	AttenGpKa training set	1	0	ICC12CC[NH+](CC1)CC2	ICC12CCN(CC1)CC2	mol24663	ICC12CCN(CC1)CC2
9.30000019073486	QSARToolbox	1	0	NC(=O)C12CC[NH+](CC1)CC2	NC(=O)C12CCN(CC1)CC2	mol24546	NC(=O)C12CCN(CC1)CC2
9.405	AttenGpKa training set	1	0	NC(=O)C12CC[NH+](CC1)CC2	NC(=O)C12CCN(CC1)CC2	mol24546	NC(=O)C12CCN(CC1)CC2
8.69999980926514	QSARToolbox	1	0	NCC[NH2+]Cc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCCC(N)=O)n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=[OH+])n1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)[nH+]1,NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=[OH+])NCCC(N)=O)n1,NC(=O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc(CNCC[NH3+])n1,NCCNCc1cccc(C(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1	NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1	mol38131	NCCNCc1cccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCCC(N)=O)n1
7.59999990463257	QSARToolbox	1	0	O=[N+]([O-])C12CC[NH+](CC1)CC2	O=[N+]([O-])C12CCN(CC1)CC2	mol24560	O=[N+]([O-])C12CCN(CC1)CC2
7.64	AttenGpKa training set	1	0	O=[N+]([O-])C12CC[NH+](CC1)CC2	O=[N+]([O-])C12CCN(CC1)CC2	mol24560	O=[N+]([O-])C12CCN(CC1)CC2
2.60999989509583	QSARToolbox	1	0	O=C([O-])CC[NH+]1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1,O=C(O)CCN1CCOCCOCCN(CCC(O)=[OH+])CCOCCOCC1,O=C(O)CCN1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1	O=C([O-])CCN1CCOCCOCC[NH+](CCC(=O)O)CCOCCOCC1,O=C(O)CCN1CCOCCOCCN(CCC(=O)O)CCOCCOCC1,O=C([O-])CC[NH+]1CCOCCOCCN(CCC(=O)O)CCOCCOCC1,O=C([O-])CC[NH+]1CCOCCOCC[NH+](CCC(=O)[O-])CCOCCOCC1	mol38132	O=C(O)CCN1CCOCCOCCN(CCC(=O)O)CCOCCOCC1
10.5100002288818	QSARToolbox	0	-1	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	O=C([O-])C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
3.54	AttenGpKa training set	1	0	O=C(O)C12CC[NH+](CC1)CC2	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
10.54	AttenGpKa training set	0	-1	O=C([O-])C12CC[NH+](CC1)CC2,O=C(O)C12CCN(CC1)CC2	O=C([O-])C12CCN(CC1)CC2	mol24549	O=C(O)C12CCN(CC1)CC2
8.47999954223633	QSARToolbox	1	0	COc1cc2c3c(c1OC)C1(C=CC(=[OH+])C=C1)C[C@H]3NCC2,COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3[NH2+]CC2	COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3NCC2	mol38133	COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2
3.5	QSARToolbox	2	1	C[n+]1cc(N[NH3+])cc2ccccc21,C[n+]1cc([NH2+]N)cc2ccccc21	C[n+]1cc(NN)cc2ccccc21	mol38134	C[n+]1cc(NN)cc2ccccc21
4.25	QSARToolbox	2	1	C[n+]1cccc2c(N[NH3+])cccc21,C[n+]1cccc2c([NH2+]N)cccc21	C[n+]1cccc2c(NN)cccc21	mol38135	C[n+]1cccc2c(NN)cccc21
4.11999988555908	QSARToolbox	2	1	C[n+]1cccc2cc([NH2+]N)ccc21,C[n+]1cccc2cc(N[NH3+])ccc21	C[n+]1cccc2cc(NN)ccc21	mol38136	C[n+]1cccc2cc(NN)ccc21
10.5500001907349	QSARToolbox	1	0	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c(N)n1	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c([NH-])n1,Cc1ncc(C(C)(C)[n+]2csc(CC[O-])c2C)c(N)n1	mol38137	Cc1ncc(C(C)(C)[n+]2csc(CCO)c2C)c(N)n1
7.5	QSARToolbox	1	0	c1ccc(CO[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	c1ccc(CONC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	mol38138	c1ccc(CONC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
9.89999961853027	QSARToolbox	2	1	c1c(C2=NCCCN2)cc(C2=[NH+]CCCN2)cc1C1=[NH+]CCCN1	c1c(C2=NCCCN2)cc(C2=[NH+]CCCN2)cc1C1=NCCCN1	mol38139	c1c(C2=NCCCN2)cc(C2=NCCCN2)cc1C1=NCCCN1
10.2200002670288	QSARToolbox	2	1	C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCCNCCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCCN(CCCN(CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
9.80000019073486	QSARToolbox	4	3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
8.39999961853027	QSARToolbox	6	5	C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
7.6100001335144	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.94999980926514	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.01000022888184	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
4.80000019073486	QSARToolbox	5	4	C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3	C1CNCCCN2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCCN2CCCN3CCC[NH2+]CCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1CNCCC[NH+]2CCC[NH+]3CCCNCCCNCCC[NH+](CCC[NH+](CCCNC1)CC2)CC3,C1C[NH2+]CCCN2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCC[NH2+]CCCN(CCC[NH+](CCCNC1)CC2)CC3,C1CNCCCN2CCC[NH+]3CCC[NH2+]CCCNCCCN(CCC[NH+](CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCC[NH2+]CCCNCCC[NH+](CCCN(CCC[NH2+]C1)CC2)CC3,C1CNCCC[NH+]2CCCN3CCCNCCC[NH2+]CCC[NH+](CCC[NH+](CCCNC1)CC2)CC3	mol38140	C1CNCCCN2CCCN3CCCNCCCNCCCN(CCCN(CCCNC1)CC2)CC3
5.05000019073486	QSARToolbox	1	0	C(=C/c1c2ccccc2[nH+]c2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1,C(=C/c1c2ccccc2nc2ccccc12)\c1ccc([NH+]2CCOCCOCCOCCOCCOCC2)cc1	C(=C/c1c2ccccc2nc2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1	mol38142	C(=C/c1c2ccccc2nc2ccccc12)\c1ccc(N2CCOCCOCCOCCOCCOCC2)cc1
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[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=[OH+])C[C@H]2NC(=O)[C@@H](O)CC[NH3+])O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1[OH2+]	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@H]1C[C@@H](NC(=O)[C@@H](O)CCN)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](NC(C)=[OH+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1[OH2+],CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=[OH+])C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)[C@@H]1[OH2+],CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H]([OH2+])CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](C[OH2+])[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CC[NH3+])O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=[OH+])[C@@H](O)CCN)O[C@H](CO)[C@H]1O	mol38152	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](NC(C)=O)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O
2.90000009536743	QSARToolbox	1	0	CC(C)(C)N(C(=[OH+])c1cccnc1)C1CCCCC1,CC(C)(C)N(C(=O)c1ccc[nH+]c1)C1CCCCC1	CC(C)(C)N(C(=O)c1cccnc1)C1CCCCC1	mol38153	CC(C)(C)N(C(=O)c1cccnc1)C1CCCCC1
3.34999990463257	QSARToolbox	1	0	CC(C)(O[NH3+])C(=O)O,CC(C)(ON)C(O)=[OH+]	CC(C)(ON)C(=O)O,CC(C)(O[NH3+])C(=O)[O-]	mol38154	CC(C)(ON)C(=O)O
7.1399998664856	QSARToolbox	1	0	C[C@@]12CN3C[C@@](C)(C1)C(=[OH+])[C@](C)(C3)C2,C[C@@]12C[NH+]3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2	C[C@@]12CN3C[C@@](C)(C1)C(=O)[C@](C)(C3)C2	mol38155	CC12CN3CC(C)(C1)C(=O)C(C)(C3)C2
4.5	QSARToolbox	1	0	C[C@]12CN3C[C@](C)(C1)C(=[OH+])[C@@](C)(C3)C2=O,C[C@]12C[NH+]3C[C@](C)(C1)C(=O)[C@@](C)(C3)C2=O	C[C@]12CN3C[C@](C)(C1)C(=O)[C@@](C)(C3)C2=O	mol38156	CC12CN3CC(C)(C1)C(=O)C(C)(C3)C2=O
6.5	QSARToolbox	1	0	C[C@]12CN3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=[OH+],C[C@]12C[NH+]3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=O	C[C@]12CN3C[C@](C)(C1)C(O)(O)[C@@](C)(C3)C2=O	mol38157	CC12CN3CC(C)(C1)C(O)(O)C(C)(C3)C2=O
2.0699999332428	QSARToolbox	1	0	C[C@H]1[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O,C[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=[OH+]	C[C@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O	mol38159	CC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
8.03999996185303	QSARToolbox	1	0	CCCC[NH+](CCCC)Cc1ccccc1	CCCCN(CCCC)Cc1ccccc1	mol24323	CCCCN(CCCC)Cc1ccccc1
2.58999991416931	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3[nH+]c2cc1Cl,CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(Cl)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(Cl)c3nc2cc1Cl	mol38161	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(Cl)c3nc2cc1Cl
2.48000001907349	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(OC)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(OC)c3nc2cc1Cl	mol38162	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(OC)c3nc2cc1Cl
2.85999989509583	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3ccccc3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3ccccc3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3ccccc3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3ccccc3nc2cc1Cl	mol38163	CCN(CC)S(=O)(=O)c1cc2c(S)c3ccccc3nc2cc1Cl
5.80000019073486	QSARToolbox	1	0	CC[NH+](CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2,CCN(CC)c1ccc2c(c1)Oc1cc([NH3+])c3ccccc3c1N2,CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1[NH2+]2	CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2	mol38164	CCN(CC)c1ccc2c(c1)Oc1cc(N)c3ccccc3c1N2
5.80000019073486	QSARToolbox	1	0	CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2,CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1[NH2+]2,CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=[OH+])c1N2	CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c([O-])cc(C(N)=O)c1[NH2+]2,CC[NH+](CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1N2,CCN(CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c([O-])c(O)cc(C(N)=O)c1[NH2+]2,CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2,CC[NH+](CC)c1ccc2c(c1)Oc1c(O)c([O-])cc(C(N)=O)c1N2	mol38165	CCN(CC)c1ccc2c(c1)Oc1c(O)c(O)cc(C(N)=O)c1N2
3.1800000667572	QSARToolbox	1	0	CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21,CCN1C(=[OH+])CN=C(c2ccccc2)c2cc(Cl)ccc21	CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol38166	CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
4.07000017166138	QSARToolbox	1	0	CCN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,CCN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21,CCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21	CCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38167	CCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
3.22000002861023	QSARToolbox	1	0	CC[NH2+][C@H](CBr)C(F)(F)F	CCN[C@H](CBr)C(F)(F)F	mol38168	CCNC(CBr)C(F)(F)F
8.10999965667725	QSARToolbox	1	0	CC[NH2+]C[C@H](Br)C(F)(F)F	CCNC[C@H](Br)C(F)(F)F	mol38169	CCNCC(Br)C(F)(F)F
9.18000030517578	QSARToolbox	0	-1	CCOC(=[OH+])[C@H](N)C[S-],CCOC(=O)[C@H]([NH3+])C[S-],CCOC(=O)[C@H](N)CS	CCOC(=O)[C@H](N)C[S-]	mol38170	CCOC(=O)C(N)CS
6.71000003814697	QSARToolbox	1	0	CCOC(=O)[C@H]([NH3+])CS,CCOC(=[OH+])[C@H](N)CS,CCOC(=[OH+])[C@H]([NH3+])C[S-]	CCOC(=[OH+])[C@H](N)C[S-],CCOC(=O)[C@H]([NH3+])C[S-],CCOC(=O)[C@H](N)CS	mol38170	CCOC(=O)C(N)CS
10.5600004196167	QSARToolbox	1	0	CCOC(=O)c1ccc(C(N)=[NH2+])cc1,CCOC(=[OH+])c1ccc(C(=N)N)cc1	CCOC(=O)c1ccc(C(=N)N)cc1	mol38171	CCOC(=O)c1ccc(C(=N)N)cc1
3.1800000667572	QSARToolbox	2	1	CCO[NH+]1CC[NH2+]CC1	CCON1CC[NH2+]CC1,CCO[NH+]1CCNCC1	mol38172	CCON1CCNCC1
1.33000004291534	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol38173	CN(C)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
1.04999995231628	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	mol38174	CN(C)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
1.19000005722046	QSARToolbox	1	0	C[NH+](C)c1ccc(C(F)(F)C(F)(F)F)cc1	CN(C)c1ccc(C(F)(F)C(F)(F)F)cc1	mol38175	CN(C)c1ccc(C(F)(F)C(F)(F)F)cc1
3.90000009536743	QSARToolbox	1	0	CN(C)c1ccc(/N=[NH+]\c2ccccc2)cc1,C[NH+](C)c1ccc(/N=N\c2ccccc2)cc1	CN(C)c1ccc(/N=N\c2ccccc2)cc1	mol38176	CN(C)c1ccc(/N=N\c2ccccc2)cc1
1.78999996185303	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol38177	CN(C)c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
1.76999998092651	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol38178	CN(C)c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
1.89999997615814	QSARToolbox	1	0	C[NH+](C)c1cccc(C(F)(F)C(F)(F)F)c1	CN(C)c1cccc(C(F)(F)C(F)(F)F)c1	mol38179	CN(C)c1cccc(C(F)(F)C(F)(F)F)c1
5.69999980926514	QSARToolbox	1	0	C[NH+](Cc1ccccc1)Cc1ccccc1B(O)O	C[NH+](Cc1ccccc1)Cc1ccccc1B([O-])O,CN(Cc1ccccc1)Cc1ccccc1B(O)O	mol38180	CN(Cc1ccccc1)Cc1ccccc1B(O)O
0.800000011920929	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21	mol38181	CN1C(=O)CN=C(c2c(Cl)cccc2Cl)c2cc(Cl)ccc21
2.98000001907349	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21,CN1C(=O)C[NH+]=C(c2ccc(Cl)cc2)c2cc(F)ccc21	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21	mol38182	CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(F)ccc21
4.23999977111816	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21,CN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38183	CN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
2.63000011444092	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	mol38184	CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
2.9300000667572	QSARToolbox	1	0	Cc1ccccc1C1=NCC(=[OH+])N(C)c2ccc(Cl)cc21,Cc1ccccc1C1=[NH+]CC(=O)N(C)c2ccc(Cl)cc21	Cc1ccccc1C1=NCC(=O)N(C)c2ccc(Cl)cc21	mol38185	Cc1ccccc1C1=NCC(=O)N(C)c2ccc(Cl)cc21
2.45000004768372	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(I)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(I)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(I)ccc21	mol38186	CN1C(=O)CN=C(c2ccccc2F)c2cc(I)ccc21
3.54999995231628	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(N)ccc21,CN1C(=O)CN=C(c2ccccc2F)c2cc([NH3+])ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(N)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	mol38187	CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21
1.87000000476837	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	mol29837	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
1.8	AttenGpKa training set	1	0	CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21	mol29837	CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
9.8100004196167	QSARToolbox	1	0	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC1	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
8.67000007629395	QSARToolbox	1	0	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC1	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
7.84000015258789	QSARToolbox	3	2	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2	CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CCN(C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC1,CN1CCN(C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CCN(C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
6.65000009536743	QSARToolbox	5	4	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
6.1100001335144	QSARToolbox	5	4	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CCN(CC2)Cc2ccc(cc2)C1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
2.77999997138977	QSARToolbox	6	5	CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1	CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,C[NH+]1CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CCN(C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC1,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CC[NH+](CC2)CC[NH+](C)CC[NH+]2CCN(CC2)Cc2ccc(cc2)C1,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CCN(CC3)Cc3ccc(cc3)C1)CC2,CN1CCN2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)CN(C)CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2,CN1CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)CN2CCN(CC2)CC[NH+](C)CC[NH+]2CC[NH+](CC2)Cc2ccc(cc2)C1,CN1CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)CN(C)CC1)CC2,CN1CC[NH+](C)CCN(C)Cc2ccc(cc2)C[NH+]2CC[NH+](CC[NH+](C)CCN3CC[NH+](CC3)Cc3ccc(cc3)C1)CC2,C[NH+]1CCN2CCN(CC2)Cc2ccc(cc2)C[NH+](C)CC[NH+](C)CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CC1)CC2,CN1CC[NH+](C)Cc2ccc(cc2)C[NH+]2CCN(CCN(C)CC[NH+]3CC[NH+](CC3)Cc3ccc(cc3)C[NH+](C)CC1)CC2	mol38188	CN1CCN(C)Cc2ccc(cc2)CN2CCN(CCN(C)CCN3CCN(CC3)Cc3ccc(cc3)CN(C)CC1)CC2
3.21000003814697	QSARToolbox	1	0	C[NH2+][C@@H](CBr)C(F)(F)F	CN[C@@H](CBr)C(F)(F)F	mol38189	CNC(CBr)C(F)(F)F
8.10000038146973	QSARToolbox	1	0	C[NH2+]C[C@H](Br)C(F)(F)F	CNC[C@H](Br)C(F)(F)F	mol38190	CNCC(Br)C(F)(F)F
8.42000007629395	QSARToolbox	1	0	COCCN1CCOCCOCC[NH+](CCOC)CCOCC1	COCCN1CCOCCOCCN(CCOC)CCOCC1	mol38191	COCCN1CCOCCOCCN(CCOC)CCOCC1
2.74000000953674	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21,COCN1C(=[OH+])CN=C(c2ccccc2)c2cc(Cl)ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21	mol38192	COCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
3.80999994277954	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc(N)ccc21,COCN1C(=[OH+])CN=C(c2ccccc2)c2cc(N)ccc21,COCN1C(=O)CN=C(c2ccccc2)c2cc([NH3+])ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21	mol38193	COCN1C(=O)CN=C(c2ccccc2)c2cc(N)ccc21
2.08999991416931	QSARToolbox	1	0	COCN1C(=O)C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21	mol38194	COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
3.33999991416931	QSARToolbox	1	0	COCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(N)ccc21,COCN1C(=O)CN=C(c2ccccc2F)c2cc([NH3+])ccc21,COCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(N)ccc21	COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21	mol38195	COCN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21
5.90000009536743	QSARToolbox	2	1	COc1ccc(-c2c3[nH+]c(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1	mol38196	COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
1.25	QSARToolbox	1	0	COc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1,COc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1	COc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38197	COc1ccc(-c2nnc(-c3ccccc3)o2)cc1
4.0	QSARToolbox	1	0	COc1ccc(C2=NCC(=[OH+])N(C)c3ccc(Cl)cc32)cc1,COc1ccc(C2=[NH+]CC(=O)N(C)c3ccc(Cl)cc32)cc1	COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1	mol38198	COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1
2.20000004768372	QSARToolbox	1	0	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)[nH+]1,COc1cccc(C(=[OH+])N(C2CCCCC2)C(C)(C)C)n1	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)n1	mol38199	COc1cccc(C(=O)N(C2CCCCC2)C(C)(C)C)n1
7.96999979019165	QSARToolbox	1	0	COc1ccccc1OCNC[C@H]([OH2+])COc1cccc2[nH]c3ccccc3c12,COc1ccccc1OC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12	COc1ccccc1OCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12	mol38200	COc1ccccc1OCNCC(O)COc1cccc2[nH]c3ccccc3c12
3.70000004768372	QSARToolbox	1	0	CSc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2C,CSc1ccc2c(c1)C(c1ccccc1)=NCC(=[OH+])N2C	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C	mol38202	CSc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
6.30000019073486	QSARToolbox	2	1	Cc1cc([C@H](N)C[OH2+])c(O)c([C@H](N)C[OH2+])c1,Cc1cc([C@H](N)C[OH2+])c(O)c([C@H]([NH3+])CO)c1,Cc1cc([C@H](N)CO)c(O)c([C@H]([NH3+])C[OH2+])c1,Cc1cc([C@H]([NH3+])CO)c(O)c([C@H]([NH3+])CO)c1	Cc1cc([C@H](N)CO)c(O)c([C@H](N)C[OH2+])c1,Cc1cc([C@H](N)CO)c(O)c([C@H]([NH3+])CO)c1,Cc1cc([C@H]([NH3+])CO)c([O-])c([C@H]([NH3+])CO)c1	mol38203	Cc1cc([C@H](N)CO)c(O)c([C@H](N)CO)c1
0.200000002980232	QSARToolbox	1	0	Cc1cc2n[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C,Cc1cc2nnn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)c2cc1C,Cc1cc2[nH+]nn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C,Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)c2cc1C	Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C	mol38204	Cc1cc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c2cc1C
11.4799995422363	QSARToolbox	1	0	Cc1cccc(C(N)=[NH2+])c1	Cc1cccc(C(=N)N)c1	mol38205	Cc1cccc(C(=N)N)c1
2.05999994277954	QSARToolbox	1	0	Clc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Clc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38206	Clc1ccc(-c2nnc(-c3ccccc3)o2)cc1
3.48000001907349	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,O=C1C[NH+]=C(c2ccccc2)c2cc(Cl)ccc2N1	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1	mol38207	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
8.11999988555908	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCCCC1	FC(F)(F)[C@H](Br)CN1CCCCC1	mol38208	FC(F)(F)C(Br)CN1CCCCC1
6.09000015258789	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCOCC1	FC(F)(F)[C@H](Br)CN1CCOCC1	mol38209	FC(F)(F)C(Br)CN1CCOCC1
3.30999994277954	QSARToolbox	1	0	FC(F)(F)[C@@H](CBr)[NH2+]Cc1ccccc1	FC(F)(F)[C@@H](CBr)NCc1ccccc1	mol38210	FC(F)(F)C(CBr)NCc1ccccc1
4.98000001907349	QSARToolbox	1	0	FCCc1cccc[nH+]1	FCCc1ccccn1	mol38211	FCCc1ccccn1
5.44999980926514	QSARToolbox	1	0	FCCc1cc[nH+]cc1	FCCc1ccncc1	mol38212	FCCc1ccncc1
1.9099999666214	QSARToolbox	1	0	Fc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,Fc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	Fc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38213	Fc1ccc(-c2nnc(-c3ccccc3)o2)cc1
2.65000009536743	QSARToolbox	1	0	N#Cc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,[NH+]#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1,N#Cc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1	N#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38214	N#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
11.9300003051758	QSARToolbox	1	0	NC(=[NH2+])c1ccc(Br)cc1	N=C(N)c1ccc(Br)cc1	mol38215	N=C(N)c1ccc(Br)cc1
11.1599998474121	QSARToolbox	1	0	NC(=[NH2+])c1ccc(F)cc1	N=C(N)c1ccc(F)cc1	mol38216	N=C(N)c1ccc(F)cc1
7.01999998092651	QSARToolbox	1	0	[NH3+]C[C@H](Br)C(F)(F)F	NC[C@H](Br)C(F)(F)F	mol38217	NCC(Br)C(F)(F)F
6.69999980926514	QSARToolbox	4	3	NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H]([OH2+])C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H]([OH2+])[C@@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H]([OH2+])C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](NC(=O)[C@@H]([OH2+])CC[NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1O,N[C@H]1C[C@@H](NC(=O)[C@@H](O)CC[NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=[OH+])[C@@H]([OH2+])CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2[OH2+])[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CC[NH3+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H](NC(=O)[C@@H]([OH2+])CC[NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1[OH2+],NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]3O)[C@H](NC(=[OH+])[C@@H]([OH2+])CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1[OH2+],NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H]([OH2+])CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]3[OH2+])[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1O	NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H]([OH2+])[C@H](N)[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H]([OH2+])CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H]([OH2+])[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](NC(=[OH+])[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2NC(=O)[C@@H](O)CC[NH3+])O[C@H](CO)[C@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H]([OH2+])CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],NCC[C@H]([OH2+])C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1[OH2+],NCC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,NCC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H]([OH2+])[C@H](N)[C@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H]([OH2+])[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NCC[C@H](O)C(=[OH+])N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([OH2+])[C@H]1O[C@H]1O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H](NC(=[OH+])[C@@H](O)CC[NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O	mol38218	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
2.69000005722046	QSARToolbox	1	0	[NH3+]c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol24080	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
2.69	AttenGpKa training set	1	0	[NH3+]c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	mol24080	Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
3.24000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol24068	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
3.24	AttenGpKa training set	1	0	[NH3+]c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol24068	Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
3.10999989509583	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol24081	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
3.11	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1	mol24081	Nc1cccc(C(F)(C(F)(F)F)C(F)(F)F)c1
3.11999988555908	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol24182	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
3.12	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	mol24182	Nc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
3.17000007629395	QSARToolbox	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)F)c1	mol23911	Nc1cccc(C(F)(F)C(F)(F)F)c1
3.17	AttenGpKa training set	1	0	[NH3+]c1cccc(C(F)(F)C(F)(F)F)c1	Nc1cccc(C(F)(F)C(F)(F)F)c1	mol23911	Nc1cccc(C(F)(F)C(F)(F)F)c1
1.89999997615814	QSARToolbox	1	0	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](C[OH2+])O1,Nc1cccc2c1nnn2[C@H]1C[C@H]([OH2+])[C@@H](CO)O1,Nc1cccc2c1n[nH+]n2[C@H]1C[C@H](O)[C@@H](CO)O1,Nc1cccc2c1[nH+]nn2[C@H]1C[C@H](O)[C@@H](CO)O1,[NH3+]c1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol38222	Nc1cccc2c1nnn2[C@H]1C[C@H](O)[C@@H](CO)O1
2.40000009536743	QSARToolbox	1	0	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c12,Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc12,Nc1cccc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc12,Nc1cccc2[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,[NH3+]c1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	mol38223	Nc1cccc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12
1.79999995231628	QSARToolbox	1	0	Nc1cccc2n[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)c12,Nc1cccc2nnn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)c12,Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)c12,Nc1cccc2[nH+]nn([C@H]3C[C@H](O)[C@@H](CO)O3)c12,[NH3+]c1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	mol38224	Nc1cccc2nnn([C@H]3C[C@H](O)[C@@H](CO)O3)c12
1.94000005722046	QSARToolbox	1	0	[NH3+]c1ccccc1C(F)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F	mol24079	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
2.0	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(F)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F	mol24079	Nc1ccccc1C(F)(C(F)(F)F)C(F)(F)F
1.74000000953674	QSARToolbox	1	0	[NH3+]c1ccccc1C(F)(F)F	Nc1ccccc1C(F)(F)F	mol23763	Nc1ccccc1C(F)(F)F
2.295	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(F)(F)F	Nc1ccccc1C(F)(F)F	mol23763	Nc1ccccc1C(F)(F)F
3.1800000667572	QSARToolbox	1	0	[NH3+]c1ccccc1C(O)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F	mol24069	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
3.18	AttenGpKa training set	1	0	[NH3+]c1ccccc1C(O)(C(F)(F)F)C(F)(F)F	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F	mol24069	Nc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
5.61999988555908	QSARToolbox	0	-1	Nc1ncnc2c1ccn2CCOCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ccn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ccn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ccn2CCOCP(=O)([O-])O,[NH3+]c1nc[nH+]c2c1ccn2CCOCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ccn2CCOCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ccn2CCOCP(=O)([O-])[O-]	Nc1ncnc2c1ccn2CCO[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ccn2CCOCP(=O)(O)O,Nc1ncnc2c1ccn2CCOCP(=O)([O-])O,Nc1nc[nH+]c2c1ccn2CCOCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ccn2CCOCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ccn2CCOCP(=O)([O-])[O-]	mol38225	Nc1ncnc2c1ccn2CCOCP(=O)(O)O
3.09999990463257	QSARToolbox	1	0	Nc1ncnc2[nH+]n([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c12,Nc1ncnc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc12,[NH3+]c1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1nc[nH+]c2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1[nH+]cnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12,Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc12	Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12	mol38226	Nc1ncnc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc12
4.17000007629395	QSARToolbox	1	0	[OH+]=C1CN=C(c2ccccc2)c2ccccc2N1,O=C1C[NH+]=C(c2ccccc2)c2ccccc2N1	O=C1CN=C(c2ccccc2)c2ccccc2N1	mol38227	O=C1CN=C(c2ccccc2)c2ccccc2N1
3.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[n-]5)C=C4)C=C3)c1	mol38228	O=[N+]([O-])c1cccc(-c2c3nc(c(-c4cccc([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(c(-c5cccc([N+](=O)[O-])c5)c5ccc2[nH]5)C=C4)C=C3)c1
4.55000019073486	QSARToolbox	1	0	O=C(O)CCC(=[OH+])NCc1nc2ccccc2[nH]1,O=C(O)CCC(=O)NCc1[nH]c2ccccc2[nH+]1,O=C(CCC(O)=[OH+])NCc1nc2ccccc2[nH]1	O=C([O-])CCC(=O)NCc1[nH]c2ccccc2[nH+]1,O=C(O)CCC(=O)NCc1nc2ccccc2[nH]1	mol38229	O=C(O)CCC(=O)NCc1nc2ccccc2[nH]1
2.20000004768372	QSARToolbox	1	0	O=C(O)/C=C\C(=[OH+])NCc1nc2ccccc2[nH]1,O=C(/C=C\C(O)=[OH+])NCc1nc2ccccc2[nH]1,O=C(O)/C=C\C(=O)NCc1[nH]c2ccccc2[nH+]1	O=C(O)/C=C\C(=O)NCc1nc2ccccc2[nH]1,O=C([O-])/C=C\C(=O)NCc1[nH]c2ccccc2[nH+]1	mol38230	O=C(O)/C=C\C(=O)NCc1nc2ccccc2[nH]1
2.25999999046326	QSARToolbox	1	0	OC[C@@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)C[OH2+],O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H]([OH2+])CO,O=C1C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1C[C@H](O)CO	mol38231	O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC(O)CO
2.30999994277954	QSARToolbox	1	0	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H]([OH2+])CO,O=C1C[NH+]=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO,O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)C[OH2+],OC[C@H](O)CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(I)ccc21	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1C[C@@H](O)CO	mol38232	O=C1CN=C(c2ccccc2F)c2cc(I)ccc2N1CC(O)CO
11.5	QSARToolbox	0	-1	OCCN1CCN(CCO)CCN(CCO)CC1	[O-]CCN1CCN(CCO)CCN(CCO)CC1	mol38233	OCCN1CCN(CCO)CCN(CCO)CC1
10.2399997711182	QSARToolbox	1	0	OCC[NH+]1CCNCCNCC1,[OH2+]CCN1CCNCCNCC1,OCCN1CCNCC[NH2+]CC1	OCCN1CCNCCNCC1	mol38234	OCCN1CCNCCNCC1
3.09999990463257	QSARToolbox	1	0	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2c[nH+]c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H]([OH2+])[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2cc(Cl)c(Cl)cc21	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	mol38235	OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
6.0	QSARToolbox	1	0	O[NH2+]C1CCCCC1	ONC1CCCCC1	mol24714	ONC1CCCCC1
5.30000019073486	QSARToolbox	1	0	OB(O)c1ccccc1C[NH2+]Cc1ccccc1	OB(O)c1ccccc1CNCc1ccccc1,[O-]B(O)c1ccccc1C[NH2+]Cc1ccccc1	mol38236	OB(O)c1ccccc1CNCc1ccccc1
1.32000005245209	QSARToolbox	1	0	Oc1ccc2c(ccc[n+]2O)c1	[O-][n+]1cccc2cc(O)ccc21,[O-]c1ccc2c(ccc[n+]2O)c1	mol38237	[O-][n+]1cccc2cc(O)ccc21
11.1499996185303	QSARToolbox	-2	-3	O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c([NH+]=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)cc2ccc([O-])c(N=Nc3ccccc3)c12,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=[NH+]c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c(O)ccc2c1	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3ccccc3)c([O-])ccc2c1	mol38238	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1
10.2700004577637	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc(Br)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Br)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc(Br)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc(Br)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Br)c3)c([O-])ccc2c1	mol38239	O=S(=O)(O)c1ccc2c(N=Nc3cccc(Br)c3)c(O)ccc2c1
10.3000001907349	QSARToolbox	-1	-2	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3cccc(Cl)c3)c([O-])ccc2c1,O=S(=O)(O)c1ccc2c(N=Nc3cccc(Cl)c3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3cccc(Cl)c3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3cccc(Cl)c3)c([O-])ccc2c1	mol38240	O=S(=O)(O)c1ccc2c(N=Nc3cccc(Cl)c3)c(O)ccc2c1
10.5100002288818	QSARToolbox	-1	-2	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(N=[NH+]c3ccccc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc2c([NH+]=Nc3ccccc3)c([O-])ccc2c1	O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3)c([O-])ccc2c1	mol38241	O=S(=O)(O)c1ccc2c(N=Nc3ccccc3)c(O)ccc2c1
5.90000009536743	QSARToolbox	0	-1	[O-]c1ccc2nc3ccc(Cl)cc3[nH+]c2c1,[O-]c1ccc2[nH+]c3ccc(Cl)cc3nc2c1,Oc1ccc2nc3ccc(Cl)cc3nc2c1	[O-]c1ccc2nc3ccc(Cl)cc3nc2c1	mol38242	Oc1ccc2nc3ccc(Cl)cc3nc2c1
8.60000038146973	QSARToolbox	-5	-6	O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-]	O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc(O)c1[O-],O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC1=O)c1cccc([O-])c1O,O=C(N[C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc([O-])c2O)COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H](NC(=O)c2cccc([O-])c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-],O=C([N-][C@H]1COC(=O)[C@@H]([N-]C(=O)c2cccc(O)c2[O-])COC(=O)[C@@H](NC(=O)c2cccc(O)c2[O-])COC1=O)c1cccc([O-])c1[O-]	mol38243	O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O
10.7600002288818	QSARToolbox	0	-1	O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc(O)c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc([NH2+]c3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21	O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc([NH2+]c3cccc([O-])c3)cc2)c2ccccc21,O=S1(=O)OC(c2ccc(Nc3cccc([O-])c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21	mol38244	O=S1(=O)OC(c2ccc(Nc3cccc(O)c3)cc2)(c2ccc(Nc3cccc(O)c3)cc2)c2ccccc21
5.74700021743774	QSARToolbox	0	-1	[O-]c1cccc([NH2+]c2nnn[nH]2)c1,[O-]c1cccc(Nc2nn[nH+][nH]2)c1,[O-]c1cccc(Nc2[nH]nn[nH+]2)c1,[O-]c1cccc(Nc2n[nH+]n[nH]2)c1,Oc1cccc(Nc2nnn[nH]2)c1	[O-]c1cccc(Nc2nnn[nH]2)c1,Oc1cccc(Nc2nnn[n-]2)c1,Oc1cccc([N-]c2nnn[nH]2)c1	mol38245	Oc1cccc(Nc2nnn[nH]2)c1
8.07999992370606	QSARToolbox	0	-1	O=C(Oc1ccccc1)c1c(O)cccc1O	O=C(Oc1ccccc1)c1c([O-])cccc1O	mol38246	O=C(Oc1ccccc1)c1c(O)cccc1O
10.2600002288818	QSARToolbox	0	-1	Oc1cccc(-c2cccc(O)c2)c1	[O-]c1cccc(-c2cccc(O)c2)c1	mol38247	Oc1cccc(-c2cccc(O)c2)c1
10.1000003814697	QSARToolbox	-2	-3	O=S(=O)(O)c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2[nH+]c(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])[nH+]c2-c2ccccc2[O-])cc1,O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2O)cc1	O=S(=O)([O-])c1ccc(-n2nc(-c3ccccc3[O-])nc2-c2ccccc2[O-])cc1	mol38248	O=S(=O)(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
10.1199998855591	QSARToolbox	-1	-2	[O-]c1ccccc1-c1nn(-c2ccccc2)c(-c2ccccc2[O-])[nH+]1,[O-]c1ccccc1-c1nc(-c2ccccc2O)nn1-c1ccccc1,[O-]c1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1,[O-]c1ccccc1-c1nc(-c2ccccc2[O-])n(-c2ccccc2)[nH+]1	[O-]c1ccccc1-c1nc(-c2ccccc2[O-])n(-c2ccccc2)n1	mol38249	Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1
4.19999980926514	QSARToolbox	0	-1	O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O,O=S(=O)([O-])CC[NH+]=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)CC[NH+]=C(c1ccccc1)c1ccccc1[O-]	O=S(=O)([O-])CCN=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1[O-],O=S(=O)([O-])CC[NH+]=C(c1ccccc1)c1ccccc1[O-]	mol38250	O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O
3.5	QSARToolbox	0	-1	O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=S(=O)([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-]	O=S(=O)([O-])c1ccccc1[NH+]=C(c1ccccc1)c1ccccc1[O-],O=S(=O)([O-])c1ccccc1N=C(c1ccccc1)c1ccccc1O,O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1[O-]	mol38251	O=S(=O)(O)c1ccccc1N=C(c1ccccc1)c1ccccc1O
5.80000019073486	QSARToolbox	1	0	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=[OH+])c1ccccc1O)c1ccccc1O,O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O,O=C(NCC[NH+](CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1[O-]	mol38252	O=C(NCCN(CCNC(=O)c1ccccc1O)CCNC(=O)c1ccccc1O)c1ccccc1O
6.63000011444092	QSARToolbox	-1	-2	O=C(Nc1nnn[nH]1)c1ccccc1[O-],O=C([N-]c1nnn[nH]1)c1ccccc1O,O=C(Nc1nnn[n-]1)c1ccccc1O	O=C(Nc1nnn[n-]1)c1ccccc1[O-],O=C([N-]c1nnn[n-]1)c1ccccc1O,O=C([N-]c1nnn[nH]1)c1ccccc1[O-]	mol38253	O=C(Nc1nnn[nH]1)c1ccccc1O
9.32999992370606	QSARToolbox	0	-1	O=C(CN=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2,O=C(C[NH+]=Cc1ccccc1[O-])c1ccc2c(c1)OCCOCCOCCOCCO2	O=C([CH-]N=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2,O=C(CN=Cc1ccccc1[O-])c1ccc2c(c1)OCCOCCOCCOCCO2	mol38254	O=C(CN=Cc1ccccc1O)c1ccc2c(c1)OCCOCCOCCOCCO2
10.5799999237061	QSARToolbox	0	-1	[O-]c1ccccc1C=[NH+]c1ccc(Cl)cc1,Oc1ccccc1C=Nc1ccc(Cl)cc1	[O-]c1ccccc1C=Nc1ccc(Cl)cc1	mol38255	Oc1ccccc1C=Nc1ccc(Cl)cc1
10.3699998855591	QSARToolbox	0	-1	Oc1ccccc1C=Nc1cccc(Cl)c1,[O-]c1ccccc1C=[NH+]c1cccc(Cl)c1	[O-]c1ccccc1C=Nc1cccc(Cl)c1	mol38256	Oc1ccccc1C=Nc1cccc(Cl)c1
10.4499998092651	QSARToolbox	0	-1	Oc1ccccc1C=Nc1ccccc1,[O-]c1ccccc1C=[NH+]c1ccccc1	[O-]c1ccccc1C=Nc1ccccc1	mol38257	Oc1ccccc1C=Nc1ccccc1
10.3500003814697	QSARToolbox	0	-1	Oc1ccccc1C=Nc1ccccc1Cl,[O-]c1ccccc1C=[NH+]c1ccccc1Cl	[O-]c1ccccc1C=Nc1ccccc1Cl	mol38258	Oc1ccccc1C=Nc1ccccc1Cl
10.0500001907349	QSARToolbox	-1	-2	[O-]c1ccccc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1ccccc1O	[O-]c1ccccc1C=Nc1ccccc1[O-]	mol38259	Oc1ccccc1C=Nc1ccccc1O
9.98999977111816	QSARToolbox	-1	-2	[O-]c1ccccc1C=[NH+]c1ccccc1[O-],[O-]c1ccccc1C=Nc1ccccc1O,[O-]c1ccccc1N=Cc1ccccc1O	[O-]c1ccccc1C=Nc1ccccc1[O-]	mol38259	Oc1ccccc1C=Nc1ccccc1O
3.83999991416931	QSARToolbox	1	0	Oc1ccccc1C=Nc1nccc[nH+]1,[O-]c1ccccc1C=[NH+]c1nccc[nH+]1,Oc1ccccc1C=[NH+]c1ncccn1,[O-]c1ccccc1C=Nc1[nH+]ccc[nH+]1	[O-]c1ccccc1C=[NH+]c1ncccn1,Oc1ccccc1C=Nc1ncccn1,[O-]c1ccccc1C=Nc1nccc[nH+]1	mol38260	Oc1ccccc1C=Nc1ncccn1
11.4200000762939	QSARToolbox	0	-1	Oc1ccccc1N=Cc1ccccc1,[O-]c1ccccc1[NH+]=Cc1ccccc1	[O-]c1ccccc1N=Cc1ccccc1	mol38261	Oc1ccccc1N=Cc1ccccc1
9.27999973297119	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol38262	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1
7.55000019073486	QSARToolbox	-3	-4	O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc(O)c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=[NH+]c1ccccc1[O-],O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c(O)c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1O,O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1[NH+]=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1cc([O-])c2c([O-])c([NH+]=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)O)cc2c1,O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)cc([O-])c2c([O-])c1N=Nc1ccccc1[O-],O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=[NH+]c3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1	mol38262	O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1
10.6099996566772	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2[O-])c([N+](=O)[O-])c1	mol38263	O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2O)c([N+](=O)[O-])c1
10.8900003433228	QSARToolbox	0	-1	[O-]c1ccccc1/C=[NH+]/CCC/N=C/c1ccccc1O,Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O,[O-]c1ccccc1/C=N/CCC/[NH+]=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CCC/[NH+]=C/c1ccccc1[O-]	[O-]c1ccccc1/C=N/CCC/[NH+]=C/c1ccccc1[O-],[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1O	mol38264	Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
8.52999973297119	QSARToolbox	1	0	[O-]c1ccccc1/C=[NH+]/CC/[NH+]=C/c1ccccc1O,Oc1ccccc1/C=N/CC/[NH+]=C/c1ccccc1O	Oc1ccccc1/C=N/CC/N=C/c1ccccc1O,[O-]c1ccccc1/C=N/CC/[NH+]=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CC/N=C/c1ccccc1O,[O-]c1ccccc1/C=[NH+]/CC/[NH+]=C/c1ccccc1[O-]	mol38265	Oc1ccccc1/C=N/CC/N=C/c1ccccc1O
8.5	QSARToolbox	-1	-2	N=C([N-]/N=C\c1ccccc1O)N[N+](=O)[O-],N=C(N/N=C\c1ccccc1[O-])N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C\c1ccccc1O,[N-]=C(N/N=C\c1ccccc1O)N[N+](=O)[O-]	[N-]=C([N-][N+](=O)[O-])N/N=C\c1ccccc1O,[N-]=C([N-]/N=C\c1ccccc1O)N[N+](=O)[O-],N=C([N-]/N=C\c1ccccc1O)[N-][N+](=O)[O-],[N-]=C(N/N=C\c1ccccc1[O-])N[N+](=O)[O-],N=C([N-][N+](=O)[O-])N/N=C\c1ccccc1[O-],N=C([N-]/N=C\c1ccccc1[O-])N[N+](=O)[O-]	mol38266	N=C(N/N=C/c1ccccc1O)N[N+](=O)[O-]
6.76999998092651	QSARToolbox	0	-1	O=C(N/[NH+]=C/c1ccccc1[O-])c1ccccc1,O=C(N/N=C/c1ccccc1O)c1ccccc1	O=C([N-]/N=C/c1ccccc1O)c1ccccc1,O=C(N/N=C/c1ccccc1[O-])c1ccccc1	mol38267	O=C(N/N=C/c1ccccc1O)c1ccccc1
8.48999977111816	QSARToolbox	0	-1	[O-]c1ccccc1/C=N/c1[nH+]nc(-c2ccccc2)s1,[O-]c1ccccc1/C=N/c1n[nH+]c(-c2ccccc2)s1,[O-]c1ccccc1/C=[NH+]/c1nnc(-c2ccccc2)s1,Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1	[O-]c1ccccc1/C=N/c1nnc(-c2ccccc2)s1	mol38268	Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1
5.98000001907349	QSARToolbox	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH2+][C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=[OH+])c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)cc21,CCn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)cc21	mol38269	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21
2.25	QSARToolbox	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cccc([N+](=O)[O-])c1	O=C([O-])[C@H](CO)[NH2+]Cc1cccc([N+](=O)[O-])c1,O=C(O)[C@H](CO)NCc1cccc([N+](=O)[O-])c1	mol38270	O=C(O)C(CO)NCc1cccc([N+](=O)[O-])c1
2.20000004768372	QSARToolbox	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1,O=C(O)[C@H](C[OH2+])NCc1ccccc1,OC[C@H](NCc1ccccc1)C(O)=[OH+]	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1,O=C(O)[C@H](CO)NCc1ccccc1	mol38271	O=C(O)C(CO)NCc1ccccc1
8.19999980926514	QSARToolbox	1	0	CN(C)CCOC(=[OH+])COc1ccc(Cl)cc1,C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1	CN(C)CCOC(=O)COc1ccc(Cl)cc1	mol38272	CN(C)CCOC(=O)COc1ccc(Cl)cc1
7.69000005722046	QSARToolbox	1	0	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc([nH+]1)-c1cccc(n1)-c1cccc(n1)CNCCNC2,c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCC[NH2+]Cc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2,c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc([nH+]1)-c1cccc(n1)CNCCNC2	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2	mol38273	c1cc2nc(c1)-c1cccc(n1)-c1cccc(n1)CNCCNCc1cccc(n1)-c1cccc(n1)-c1cccc(n1)CNCCNC2
7.19999980926514	QSARToolbox	3	2	[NH3+][C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	N[C@H]1C[C@@H]([NH3+])C[C@@H]([NH3+])C1	mol38274	NC1CC(N)CC(N)C1
2.79999995231628	QSARToolbox	2	1	c1ccc(CNc2cccc3ccc[nH+]c23)[nH+]c1,c1ccc(C[NH2+]c2cccc3cccnc23)[nH+]c1,c1ccc(C[NH2+]c2cccc3ccc[nH+]c23)nc1	c1ccc(CNc2cccc3ccc[nH+]c23)nc1,c1ccc(C[NH2+]c2cccc3cccnc23)nc1,c1ccc(CNc2cccc3cccnc23)[nH+]c1	mol38275	c1ccc(CNc2cccc3cccnc23)nc1
2.92000007629395	QSARToolbox	3	2	C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1n[nH+][nH+][nH]1,C(C[NH2+]CC[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCC[NH2+]CCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CCNCCc1[nH]nn[nH+]1)NCC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1nn[nH+][nH]1,C(C[NH2+]CC[NH2+]CCNCCc1n[nH+]n[nH]1)NCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1[nH]n[nH+][nH+]1,C(CNCCNCCc1[nH][nH+][nH+][nH+]1)NCCNCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1n[nH+]n[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(C[NH2+]CC[NH2+]CCNCCc1nn[nH+][nH]1)NCCc1nnn[nH]1,C(CNCC[NH2+]CCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1n[nH+][nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCNCCc1nn[nH+][nH]1,C(CNCCNCCc1[nH]n[nH+][nH+]1)NCCNCCc1n[nH+]n[nH]1,C(C[NH2+]CCNCCc1n[nH+]n[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(C[NH2+]CC[NH2+]CC[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1n[nH+]n[nH]1	C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCCNCCc1n[nH+][nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCCNCCc1nn[nH+][nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1n[nH+]n[nH]1)NCCNCCc1nnn[nH]1,C(CNCCc1nn[nH+][nH]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(C[NH2+]CCNCCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1[nH]nn[nH+]1,C(CNCCNCCc1nn[nH+][nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1[nH]nn[nH+]1)NCCNCCc1nnn[nH]1,C(CNCCc1n[nH+]n[nH]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1nn[nH+][nH]1,C(CNCCc1[nH]nn[nH+]1)NCC[NH2+]CCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nn[nH+][nH]1)NCCNCCc1nnn[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1[nH]nn[nH+]1,C(CNCCNCCc1n[nH+]n[nH]1)NCCNCCc1n[nH+]n[nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCCNCCc1nn[nH+][nH]1,C(CNCC[NH2+]CCc1nnn[nH]1)NCC[NH2+]CCc1nnn[nH]1,C(CNCCNCCc1[nH][nH+]n[nH+]1)NCCNCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1nn[nH+][nH]1,C(C[NH2+]CC[NH2+]CCNCCc1nnn[nH]1)NCCc1nnn[nH]1,C(CNCCc1nnn[nH]1)NCC[NH2+]CCNCCc1n[nH+]n[nH]1,C(CNCCNCCc1[nH]n[nH+][nH+]1)NCCNCCc1nnn[nH]1,C(CNCCNCCc1[nH]nn[nH+]1)NCCNCCc1n[nH+]n[nH]1	mol38276	C(CNCCNCCc1nnn[nH]1)NCCNCCc1nnn[nH]1
5.80000019073486	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])CCCCC,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)CCCCC	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)CCCCC	mol38277	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)CCCCC
7.19999980926514	QSARToolbox	1	0	CN(C)/C=N/c1cccc[nH+]1,CN(C)/C=[NH+]/c1ccccn1	CN(C)/C=N/c1ccccn1	mol38278	CN(C)/C=N/c1ccccn1
8.38000011444092	QSARToolbox	1	0	CC(=[OH+])Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C,CC(=O)Nc1cc2[nH+]c3cc(N(C)C)ccc3cc2cc1C,CC(=O)Nc1cc2nc3cc([NH+](C)C)ccc3cc2cc1C	CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C	mol38279	CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C
2.75	QSARToolbox	1	0	C[NH+]1CCCN1C(=O)c1ccccc1,CN1CCCN1C(=[OH+])c1ccccc1	CN1CCCN1C(=O)c1ccccc1	mol38280	CN1CCCN1C(=O)c1ccccc1
6.80000019073486	QSARToolbox	1	0	CN1CCN(C(=[OH+])COC(=O)c2ccccc2)CC1,C[NH+]1CCN(C(=O)COC(=O)c2ccccc2)CC1,CN1CCN(C(=O)COC(=[OH+])c2ccccc2)CC1	CN1CCN(C(=O)COC(=O)c2ccccc2)CC1	mol38281	CN1CCN(C(=O)COC(=O)c2ccccc2)CC1
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCCN	mol38282	NCCCCCCCCCCCCCCN
9.85999965667725	QSARToolbox	1	0	NCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCN	mol38283	NCCCCCCCCCCCCCN
9.84000015258789	QSARToolbox	1	0	NCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCN	mol38284	NCCCCCCCCCCCN
9.89999961853027	QSARToolbox	2	1	c1c(C2=NCCN2)cc(C2=[NH+]CCN2)cc1C1=[NH+]CCN1	c1c(C2=NCCN2)cc(C2=[NH+]CCN2)cc1C1=NCCN1	mol38285	c1c(C2=NCCN2)cc(C2=NCCN2)cc1C1=NCCN1
3.02999997138977	QSARToolbox	0	-1	CCN(CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3[nH+]c2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3c(C)ccc(C)c3nc2cc1Cl,CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3nc2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3c(C)ccc(C)c3nc2cc1Cl	mol38287	CCN(CC)S(=O)(=O)c1cc2c(S)c3c(C)ccc(C)c3nc2cc1Cl
6.6399998664856	QSARToolbox	0	-1	CC(C)(C)P(c1cccc(C(=O)O)c1)C(C)(C)C	CC(C)(C)P(c1cccc(C(=O)[O-])c1)C(C)(C)C	mol38289	CC(C)(C)P(c1cccc(C(=O)O)c1)C(C)(C)C
6.38000011444092	QSARToolbox	0	-1	CC(C)P(c1ccc(C(=O)O)cc1)C(C)C	CC(C)P(c1ccc(C(=O)[O-])cc1)C(C)C	mol38290	CC(C)P(c1ccc(C(=O)O)cc1)C(C)C
6.5	QSARToolbox	0	-1	CC(C)P(c1cccc(C(=O)O)c1)C(C)C	CC(C)P(c1cccc(C(=O)[O-])c1)C(C)C	mol38291	CC(C)P(c1cccc(C(=O)O)c1)C(C)C
5.96999979019165	QSARToolbox	2	1	CC1(C)[C@H]([NH3+])[C@H]1[NH3+]	CC1(C)[C@H](N)[C@H]1[NH3+]	mol38292	CC1(C)[C@H](N)[C@H]1N
5.90000009536743	QSARToolbox	2	1	CC1[C@@H]([NH3+])[C@@H]1[NH3+]	CC1[C@@H](N)[C@@H]1[NH3+]	mol38293	CC1[C@@H](N)[C@@H]1N
13.3000001907349	QSARToolbox	1	0	CC[C@@H](C)c1ccc(N2CCCN(c3ccc([C@H](C)CC)cc3)C2=[NH2+])cc1	CC[C@@H](C)c1ccc(N2CCCN(c3ccc([C@H](C)CC)cc3)C2=N)cc1	mol38294	CCC(C)c1ccc(N2CCCN(c3ccc(C(C)CC)cc3)C2=N)cc1
6.3899998664856	QSARToolbox	0	-1	CCP(CC)c1ccc(C(=O)O)cc1	CCP(CC)c1ccc(C(=O)[O-])cc1	mol38295	CCP(CC)c1ccc(C(=O)O)cc1
6.44000005722046	QSARToolbox	0	-1	CCP(CC)c1cccc(C(=O)O)c1	CCP(CC)c1cccc(C(=O)[O-])c1	mol38296	CCP(CC)c1cccc(C(=O)O)c1
7.48000001907349	QSARToolbox	2	1	CN(C)C(=[NH2+])CC[NH3+]	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	mol28006	CN(C)C(=N)CCN
7.48	AttenGpKa training set	2	1	CN(C)C(=[NH2+])CC[NH3+]	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	mol28006	CN(C)C(=N)CCN
12.0	AttenGpKa training set	1	0	CN(C)C(=[NH2+])CCN,CN(C)C(=N)CC[NH3+]	CN(C)C(=N)CCN	mol28006	CN(C)C(=N)CCN
4.8600001335144	QSARToolbox	1	0	C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1	C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2[O-])CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2[O-])CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CCN(C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc([O-])c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc(O)c2[O-])CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2[O-])CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc([O-])c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,CN1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1,C[NH+]1CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC[NH+](C)CCN(C(=O)c2cccc([O-])c2O)CCN(C(=O)c2cccc(O)c2O)CC1	mol38297	CN1CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CCN(C)CCN(C(=O)c2cccc(O)c2O)CCN(C(=O)c2cccc(O)c2O)CC1
7.53000020980835	QSARToolbox	2	1	CNC(=[NH2+])CC[NH3+]	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	mol28003	CNC(=N)CCN
7.53	AttenGpKa training set	2	1	CNC(=[NH2+])CC[NH3+]	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	mol28003	CNC(=N)CCN
11.9	AttenGpKa training set	1	0	CNC(=N)CC[NH3+],CNC(=[NH2+])CCN	CNC(=N)CCN	mol28003	CNC(=N)CCN
7.73000001907349	QSARToolbox	2	1	C[NH2+]CCC(N)=[NH2+]	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	mol28002	CNCCC(=N)N
7.73	AttenGpKa training set	2	1	C[NH2+]CCC(N)=[NH2+]	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	mol28002	CNCCC(=N)N
11.4	AttenGpKa training set	1	0	C[NH2+]CCC(=N)N,CNCCC(N)=[NH2+]	CNCCC(=N)N	mol28002	CNCCC(=N)N
5.67999982833862	QSARToolbox	2	1	C[NH2+][C@@H]1C(C)[C@H]1[NH2+]C	CN[C@@H]1C(C)[C@H]1[NH2+]C	mol38298	CN[C@@H]1C(C)[C@H]1NC
5.51999998092651	QSARToolbox	2	1	C[NH2+][C@@H]1C[C@@]1(C)[NH2+]C	CN[C@@H]1C[C@@]1(C)[NH2+]C,CN[C@]1(C)C[C@H]1[NH2+]C	mol38299	CN[C@@H]1C[C@@]1(C)NC
5.65000009536743	QSARToolbox	2	1	C[NH2+][C@@H]1C[C@H]1[NH2+]C	CN[C@@H]1C[C@H]1[NH2+]C	mol38300	CN[C@@H]1C[C@H]1NC
6.3899998664856	QSARToolbox	0	-1	CP(C)c1ccc(C(=O)O)cc1	CP(C)c1ccc(C(=O)[O-])cc1	mol38301	CP(C)c1ccc(C(=O)O)cc1
6.44000005722046	QSARToolbox	0	-1	CP(C)c1cccc(C(=O)O)c1	CP(C)c1cccc(C(=O)[O-])c1	mol38302	CP(C)c1cccc(C(=O)O)c1
5.94000005722046	QSARToolbox	2	1	C[C@@]1([NH3+])C[C@@]1(C)[NH3+]	C[C@@]1(N)C[C@@]1(C)[NH3+]	mol38303	C[C@@]1(N)C[C@@]1(C)N
5.82999992370606	QSARToolbox	2	1	C[C@@]1([NH3+])C[C@H]1[NH3+]	C[C@@]1(N)C[C@H]1[NH3+],C[C@@]1([NH3+])C[C@H]1N	mol38304	C[C@@]1(N)C[C@H]1N
4.76000022888184	QSARToolbox	1	0	Cc1c(O)[nH+]oc1CN,Cc1c(O)noc1C[NH3+],Cc1c([OH2+])noc1CN	Cc1c(O)noc1CN,Cc1c([O-])noc1C[NH3+]	mol38305	Cc1c(O)noc1CN
3.29999995231628	QSARToolbox	2	1	NC(=[NH2+])Nc1nc(-c2ccnc(N)[nH+]2)cs1,N=C(N)Nc1nc(-c2ccnc([NH3+])[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c([NH3+])n2)cs1,NC(=[NH2+])Nc1nc(-c2cc[nH+]c(N)n2)cs1,NC(=[NH2+])Nc1nc(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c(N)[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2cc[nH+]c(N)n2)cs1,NC(=[NH2+])Nc1[nH+]c(-c2ccnc(N)n2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc(N)[nH+]2)cs1	NC(=[NH2+])Nc1nc(-c2ccnc(N)n2)cs1,N=C(N)Nc1nc(-c2ccnc([NH3+])n2)cs1,N=C(N)Nc1nc(-c2cc[nH+]c(N)n2)cs1,N=C(N)Nc1nc(-c2ccnc(N)[nH+]2)cs1,N=C(N)Nc1[nH+]c(-c2ccnc(N)n2)cs1	mol38307	N=C(N)Nc1nc(-c2ccnc(N)n2)cs1
5.80000019073486	QSARToolbox	2	1	N=C(N)Nc1[nH+]c(-c2ccnc(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])n2)[nH+]1,NC(=[NH2+])Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1,N=C(N)Nc1nc(-c2cc[nH+]c(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nc(-c2csc(NC(N)=[NH2+])n2)cc[nH+]1,N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])[nH+]2)n1,N=C(N)Nc1nc(-c2csc(NC(=N)N)[nH+]2)cc[nH+]1,N=C(N)Nc1nc(-c2ccnc(NC(N)=[NH2+])[nH+]2)cs1,N=C(N)Nc1[nH+]ccc(-c2csc(NC(=N)N)n2)[nH+]1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)[nH+]2)[nH+]1	N=C(N)Nc1nccc(-c2csc(NC(N)=[NH2+])n2)n1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)[nH+]1,N=C(N)Nc1nc(-c2csc(NC(=N)N)n2)cc[nH+]1,N=C(N)Nc1nc(-c2ccnc(NC(N)=[NH2+])n2)cs1,N=C(N)Nc1nccc(-c2csc(NC(=N)N)[nH+]2)n1	mol38308	N=C(N)Nc1nccc(-c2csc(NC(=N)N)n2)n1
1.39999997615814	QSARToolbox	2	1	[NH3+][C@]1(C(O)=[OH+])CCCNC1,N[C@]1(C(O)=[OH+])CCC[NH2+]C1,[NH3+][C@]1(C(=O)O)CCC[NH2+]C1	[NH3+][C@]1(C(=O)[O-])CCC[NH2+]C1,[NH3+][C@]1(C(=O)O)CCCNC1,N[C@]1(C(O)=[OH+])CCCNC1,N[C@]1(C(=O)O)CCC[NH2+]C1	mol38309	NC1(C(=O)O)CCCNC1
1.0	QSARToolbox	2	1	[NH3+]C1(C(O)=[OH+])CCNCC1,NC1(C(O)=[OH+])CC[NH2+]CC1,[NH3+]C1(C(=O)O)CC[NH2+]CC1	[NH3+]C1(C(=O)[O-])CC[NH2+]CC1,NC1(C(=O)O)CC[NH2+]CC1,NC1(C(O)=[OH+])CCNCC1,[NH3+]C1(C(=O)O)CCNCC1	mol38310	NC1(C(=O)O)CCNCC1
7.09999990463257	QSARToolbox	1	0	[NH3+]CC(=O)Oc1ccc([N+](=O)[O-])cc1	NCC(=O)Oc1ccc([N+](=O)[O-])cc1	mol38311	NCC(=O)Oc1ccc([N+](=O)[O-])cc1
7.5	QSARToolbox	2	1	NC(=[NH2+])CC[NH3+]	N=C(N)CC[NH3+],NCCC(N)=[NH2+]	mol27999	N=C(N)CCN
11.6	AttenGpKa training set	1	0	N=C(N)CC[NH3+],NCCC(N)=[NH2+]	N=C(N)CCN	mol27999	N=C(N)CCN
1.89999997615814	QSARToolbox	2	1	[NH3+][C@@H]1CC[NH2+]C[C@@H]1C(=O)O,N[C@@H]1CC[NH2+]C[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CCNC[C@@H]1C(O)=[OH+]	N[C@@H]1CCNC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CCNC[C@@H]1C(=O)O,N[C@@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol38312	N[C@@H]1CCNC[C@@H]1C(=O)O
2.53999996185303	QSARToolbox	2	1	N[C@@H]1C[NH2+]CC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1CNCC[C@@H]1C(O)=[OH+],[NH3+][C@@H]1C[NH2+]CC[C@@H]1C(=O)O	N[C@@H]1CNCC[C@@H]1C(O)=[OH+],N[C@@H]1C[NH2+]CC[C@@H]1C(=O)O,[NH3+][C@@H]1CNCC[C@@H]1C(=O)O,[NH3+][C@@H]1C[NH2+]CC[C@@H]1C(=O)[O-]	mol38313	N[C@@H]1CNCC[C@@H]1C(=O)O
5.90000009536743	QSARToolbox	2	1	[NH3+][C@@H]1C[C@H]1[NH3+]	N[C@@H]1C[C@H]1[NH3+]	mol38314	N[C@@H]1C[C@H]1N
11.3999996185303	QSARToolbox	-1	-2	O=C([O-])CN1CCCN(CC(=O)O)CCC1,O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCC1	mol38315	O=C(O)CN1CCCN(CC(=O)O)CCC1
11.5	QSARToolbox	-1	-2	O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCOCC1,O=C([O-])CN1CCCN(CC(=O)O)CCOCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCOCC1	mol38316	O=C(O)CN1CCCN(CC(=O)O)CCOCC1
11.6000003814697	QSARToolbox	-1	-2	O=C([O-])CN1CCCN(CC(=O)O)CCOCCOCC1,O=C([O-])CN1CCC[NH+](CC(=O)[O-])CCOCCOCC1	O=C([O-])CN1CCCN(CC(=O)[O-])CCOCCOCC1	mol38317	O=C(O)CN1CCCN(CC(=O)O)CCOCCOCC1
10.8000001907349	QSARToolbox	-1	-2	O=C([O-])CN1CCOCC[NH+](CC(=O)[O-])CC1,O=C([O-])CN1CCOCCN(CC(=O)O)CC1	O=C([O-])CN1CCOCCN(CC(=O)[O-])CC1	mol38318	O=C(O)CN1CCOCCN(CC(=O)O)CC1
9.5600004196167	QSARToolbox	-1	-2	O=C([O-])CN1CCOCCN(CC(=O)O)CCOCC1,O=C([O-])CN1CCOCC[NH+](CC(=O)[O-])CCOCC1	O=C([O-])CN1CCOCCN(CC(=O)[O-])CCOCC1	mol38319	O=C(O)CN1CCOCCN(CC(=O)O)CCOCC1
9.88000011444092	QSARToolbox	-2	-3	O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C@H](C(=O)O)OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1	O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCO[C@@H](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)O)OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C-](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)[O-])[C@H](C(=O)O)OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C-](C(=O)O)[C@H](C(=O)[O-])OCC1,O=C([O-])CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC1	mol38320	O=C(O)CN1CCOCCOCCN(CC(=O)O)CCO[C@@H](C(=O)O)[C@H](C(=O)O)OCC1
10.6300001144409	QSARToolbox	-2	-3	O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCC[NH2+]CCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCC[NH2+]CCO[C@H]1C(=O)[O-]	O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCC[NH2+]CCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C-](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C([O-])[C@@H]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)[O-])OCCNCCO[C@H]1C(=O)O,O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C@@H](C(=O)[O-])[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O,O=C([O-])[C-]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)[O-],O=C(O)[C-]1OCCNCCO[C-](C(=O)O)[C@H](C(=O)O)OCCNCCO[C-]1C(=O)O	mol38321	O=C(O)[C@@H]1OCCNCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCNCCO[C@H]1C(=O)O
10.1000003814697	QSARToolbox	2	1	CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2,CCCCOc1c2cc(CN)cc1Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)C2	CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(C[NH3+])cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2	mol38322	CCCCOc1c2cc(CN)cc1Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)Cc1cc(CN)cc(c1OCCCC)C2
6.73000001907349	QSARToolbox	4	3	C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1	CN(C)CCC[NH2+]Cc1cc(CNCCC[NH+](C)C)[nH+][nH]1,CN(C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH+][nH]1,CN(C)CCC[NH2+]Cc1cc(CNCCC[NH+](C)C)[nH][nH+]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCCN(C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)n[nH]1,CN(C)CCC[NH2+]Cc1cc(C[NH2+]CCC[NH+](C)C)n[nH]1,C[NH+](C)CCCNCc1cc(CNCCC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH]n1,CN(C)CCCNCc1cc(C[NH2+]CCC[NH+](C)C)[nH][nH+]1	mol38323	CN(C)CCCNCc1cc(CNCCCN(C)C)[nH]n1
4.75	QSARToolbox	4	3	CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,C[NH+](C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1	CN(C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH]n1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)n[nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](C)C)[nH]n1,CN(C)CC[NH2+]Cc1cc(CNCC[NH+](C)C)[nH+][nH]1,CN(C)CCNCc1cc(C[NH2+]CC[NH+](C)C)[nH+][nH]1,C[NH+](C)CCNCc1cc(C[NH2+]CC[NH+](C)C)n[nH]1,CN(C)CC[NH2+]Cc1cc(CNCC[NH+](C)C)[nH][nH+]1,C[NH+](C)CCNCc1cc(CNCC[NH+](C)C)[nH+][nH]1,CN(C)CC[NH2+]Cc1cc(C[NH2+]CCN(C)C)[nH+][nH]1	mol38324	CN(C)CCNCc1cc(CNCCN(C)C)[nH]n1
5.1100001335144	QSARToolbox	3	2	CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH][nH+]1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCC[NH2+]Cc1cc(C[NH2+]CCNC)[nH+][nH]1,C[NH2+]CCNCc1cc(C[NH2+]CC[NH2+]C)n[nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CC[NH2+]C)n[nH]1,C[NH2+]CCNCc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH+][nH]1,C[NH2+]CCNCc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH][nH+]1	CNCCNCc1cc(CNCC[NH2+]C)[nH][nH+]1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)n[nH]1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)n[nH]1,C[NH2+]CCNCc1cc(CNCC[NH2+]C)[nH]n1,CNCCNCc1cc(C[NH2+]CCNC)[nH][nH+]1,CNCCNCc1cc(C[NH2+]CCNC)[nH+][nH]1,CNCCNCc1cc(CNCC[NH2+]C)[nH+][nH]1,CNCC[NH2+]Cc1cc(C[NH2+]CCNC)[nH]n1,CNCCNCc1cc(C[NH2+]CC[NH2+]C)[nH]n1,CNCC[NH2+]Cc1cc(CNCC[NH2+]C)[nH]n1	mol38325	CNCCNCc1cc(CNCCNC)[nH]n1
7.8899998664856	QSARToolbox	2	1	COCCCNCc1cc(C[NH2+]CCCOC)[nH][nH+]1,COCCCNCc1cc(C[NH2+]CCCOC)[nH+][nH]1,COCCC[NH2+]Cc1cc(C[NH2+]CCCOC)[nH]n1	COCCCNCc1cc(C[NH2+]CCCOC)n[nH]1,COCCCNCc1cc(CNCCCOC)[nH+][nH]1,COCCCNCc1cc(C[NH2+]CCCOC)[nH]n1	mol38326	COCCCNCc1cc(CNCCCOC)[nH]n1
7.34000015258789	QSARToolbox	1	0	COCCNCc1cc(C[NH2+]CCOC)[nH]n1,COCCNCc1cc(CNCCOC)[nH+][nH]1,COCCNCc1cc(C[NH2+]CCOC)n[nH]1	COCCNCc1cc(CNCCOC)[nH]n1	mol38327	COCCNCc1cc(CNCCOC)[nH]n1
4.23000001907349	QSARToolbox	1	0	CSCCCNCc1cc(C[NH2+]CCCSC)[nH]n1,CSCCCNCc1cc(C[NH2+]CCCSC)n[nH]1,CSCCCNCc1cc(CNCCCSC)[nH+][nH]1	CSCCCNCc1cc(CNCCCSC)[nH]n1	mol38328	CSCCCNCc1cc(CNCCCSC)[nH]n1
7.84000015258789	QSARToolbox	2	1	CSCCNCc1cc(C[NH2+]CCSC)[nH+][nH]1,CSCC[NH2+]Cc1cc(C[NH2+]CCSC)[nH]n1,CSCCNCc1cc(C[NH2+]CCSC)[nH][nH+]1	CSCCNCc1cc(C[NH2+]CCSC)n[nH]1,CSCCNCc1cc(C[NH2+]CCSC)[nH]n1,CSCCNCc1cc(CNCCSC)[nH+][nH]1	mol38329	CSCCNCc1cc(CNCCSC)[nH]n1
7.40000009536743	QSARToolbox	5	4	NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(C[NH+]3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCC[NH+](CCCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1,NCCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCCN1CC[NH2+]CCN(Cc2ccc(CN3CC[NH2+]CCN(CCCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCC[NH+]1CC[NH2+]CCN(Cc2ccc(CN3CCNCCN(CCCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCCN1CCNCC[NH+](Cc2ccc(CN3CC[NH2+]CCN(CCCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	mol38331	NCCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCCN)CCNCC3)cc2)CCNCC1
10.0699996948242	QSARToolbox	2	1	NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CC[NH2+]CC1,NCCCN1CCNCCN(Cc2ccc(CN3CC[NH2+]CCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CC[NH2+]CC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(C[NH+]3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCC[NH+](Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCC[NH+]1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,[NH3+]CCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CC[NH2+]CC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CC[NH2+]CC3)cc2)CCNCC1	NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CC[NH2+]CC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCC[NH3+])CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCCN)CCNCC3)cc2)CCNCC1,NCCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1	mol38332	NCCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCCN)CCNCC3)cc2)CCNCC1
9.73999977111816	QSARToolbox	1	0	NCCN1CCNCCN(Cc2ccc(C[NH+]3CCNCCN(CCN)CCNCC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CC[NH2+]CC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCC[NH+](CCN)CCNCC3)cc2)CCNCC1,NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CC[NH3+])CCNCC3)cc2)CCNCC1	NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1	mol38333	NCCN1CCNCCN(Cc2ccc(CN3CCNCCN(CCN)CCNCC3)cc2)CCNCC1
9.80000019073486	QSARToolbox	2	1	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN	mol38334	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]8[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]8CN)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
3.65000009536743	QSARToolbox	3	2	OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1,OCCN(CC[OH2+])CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCC[NH+](CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CC[OH2+])CC[OH2+])[nH]n1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH]n1,OCC[NH+](CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCC[NH+](CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH+][nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCC[NH+](CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH][nH+]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1	OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])n[nH]1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(C[NH2+]CCN(CCO)CCO)[nH]n1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH+][nH]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)n[nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(C[NH2+]CCN(CCO)CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH][nH+]1,OCCN(CCO)CCNCc1cc(C[NH2+]CC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])n[nH]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])n[nH]1,OCCN(CCO)CC[NH2+]Cc1cc(CNCC[NH+](CCO)CCO)n[nH]1,OCC[NH+](CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCCN(CCO)CC[OH2+])[nH][nH+]1,OCCN(CCO)CCNCc1cc(CNCCN(CC[OH2+])CC[OH2+])[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CCO)[nH+][nH]1,OCCN(CC[OH2+])CCNCc1cc(CNCC[NH+](CCO)CCO)[nH]n1,OCCN(CC[OH2+])CCNCc1cc(C[NH2+]CCN(CCO)CCO)[nH]n1,OCCN(CCO)CCNCc1cc(CNCC[NH+](CCO)CC[OH2+])[nH]n1	mol38335	OCCN(CCO)CCNCc1cc(CNCCN(CCO)CCO)[nH]n1
5.76800012588501	QSARToolbox	5	4	C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+]	CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](CN)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H]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5.82999992370606	QSARToolbox	5	4	C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+],C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3N)[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)O,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3[NH3+])[C@@H](N)C[C@H]2[NH3+])OC[C@]1(C)O,C[NH2+][C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H]([NH3+])C[C@H]2N)OC[C@]1(C)[OH2+],CN[C@@H]1[C@@H]([OH2+])[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H](N)C[C@H]2N)OC[C@]1(C)[OH2+]	mol38337	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O
6.30000019073486	QSARToolbox	3	2	C1C[NH2+]CCC[NH2+]CCOCCOCC[NH2+]C1	C1CNCCC[NH2+]CCOCCOCC[NH2+]C1,C1CNCCOCCOCC[NH2+]CCC[NH2+]C1	mol38338	C1CNCCCNCCOCCOCCNC1
2.29999995231628	QSARToolbox	3	2	C1C[NH2+]CCOCCOCC[NH2+]CC[NH2+]1	C1C[NH2+]CCOCCOCC[NH2+]CCN1,C1C[NH2+]CC[NH2+]CCOCCOCCN1	mol38339	C1CNCCOCCOCCNCCN1
8.31999969482422	QSARToolbox	0	-1	CC(=[OH+])CNCC[S-],CC(=O)CNCCS,CC(=O)C[NH2+]CC[S-]	CC(=O)CNCC[S-],CC(=O)[CH-]NCCS,[CH2-]C(=O)CNCCS	mol38340	CC(=O)CNCCS
2.02999997138977	QSARToolbox	2	1	CC(C)(C)[C@H]1C[NH+]=C(Nc2ccc[nH+]c2)N1	CC(C)(C)[C@H]1CN=C(Nc2ccc[nH+]c2)N1,CC(C)(C)[C@H]1C[NH+]=C(Nc2cccnc2)N1	mol38341	CC(C)(C)C1CN=C(Nc2cccnc2)N1
9.13000011444092	QSARToolbox	1	0	CC(C)[NH2+]C[C@H](COc1cccc2ccccc12)OC(=O)C(C)C,CC(C)NC[C@H](COc1cccc2ccccc12)OC(=[OH+])C(C)C	CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C(C)C	mol38342	CC(C)NCC(COc1cccc2ccccc12)OC(=O)C(C)C
7.15999984741211	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H]([NH3+])C(C)C,CC(C)[C@H](N)C(=O)NCCCNC(=[OH+])[C@@H](N)C(C)C	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C	mol38343	CC(C)[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)C(C)C
7.15000009536743	QSARToolbox	1	0	CC(C)[C@H](N)C(=O)NCCNC(=[OH+])[C@@H](N)C(C)C,CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H]([NH3+])C(C)C	CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C	mol38344	CC(C)[C@H](N)C(=O)NCCNC(=O)[C@@H](N)C(C)C
8.72000026702881	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1O	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1[O-],Cc1cc(OCCN(C)C)c(C(C)C)cc1O	mol38345	Cc1cc(OCCN(C)C)c(C(C)C)cc1O
7.05999994277954	QSARToolbox	1	0	Cc1cc(OCC[NH2+]C[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O,Cc1cc(OCCNC[C@H]2CC(=O)c3ccccc3C2=[OH+])c(C(C)C)cc1O,Cc1cc(OCCNC[C@H]2CC(=[OH+])c3ccccc3C2=O)c(C(C)C)cc1O	Cc1cc(OCC[NH2+]C[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1[O-],Cc1cc(OCCNC[C@H]2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O	mol38346	Cc1cc(OCCNCC2CC(=O)c3ccccc3C2=O)c(C(C)C)cc1O
8.44999980926514	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1O[C@H]1CCCCC1=O,Cc1cc(OCCN(C)C)c(C(C)C)cc1O[C@H]1CCCCC1=[OH+]	Cc1cc(OCCN(C)C)c(C(C)C)cc1O[C@H]1CCCCC1=O	mol38347	Cc1cc(OCCN(C)C)c(C(C)C)cc1OC1CCCCC1=O
8.4399995803833	QSARToolbox	1	0	Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C,Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=[OH+])C2(C)C	Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	mol38348	Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
9.03999996185303	QSARToolbox	1	0	C[C@H](C[NH+]1CCCC1)C(=O)c1cccc(F)c1,C[C@H](CN1CCCC1)C(=[OH+])c1cccc(F)c1	C[C@H](CN1CCCC1)C(=O)c1cccc(F)c1	mol38349	CC(CN1CCCC1)C(=O)c1cccc(F)c1
9.03999996185303	QSARToolbox	1	0	C[C@H](c1ccccc1)[NH+](C)CCC(c1ccccc1)c1ccccc1	C[C@H](c1ccccc1)N(C)CCC(c1ccccc1)c1ccccc1	mol38350	CC(c1ccccc1)N(C)CCC(c1ccccc1)c1ccccc1
8.85000038146973	QSARToolbox	1	0	C[C@@H](C(=O)CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[C@@H](C(=O)CC[NH+]1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O,C[C@@H](C(=[OH+])CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	C[C@@H](C(=O)CCN1CCCCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38351	CC(C(=O)CCN1CCCCC1)N1C(=O)C2CC=CCC2C1=O
6.42000007629395	QSARToolbox	1	0	CC1(C)CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C(=O)C1,CC1(C)CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1,CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=[OH+])C1	CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1	mol38352	CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1
7.98000001907349	QSARToolbox	1	0	CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc([NH3+])cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=[OH+])Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)[NH+]1[O]	CC1(C)C[C@@H](C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O]	mol38353	CC1(C)CC(C(=O)Nc2ccc3cc4ccc(N)cc4nc3c2)C(C)(C)N1[O]
6.90000009536743	QSARToolbox	1	0	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)[NH2+]C(C)(C)C2)CC(C)(C)N1,CC1(C)CC(OC(=O)CCCC(=[OH+])OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1	mol38354	CC1(C)CC(OC(=O)CCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
8.19999980926514	QSARToolbox	1	0	CC1(C)CN=C(Nc2ccc[nH+]c2)N1,CC1(C)C[NH+]=C(Nc2cccnc2)N1	CC1(C)CN=C(Nc2cccnc2)N1	mol38355	CC1(C)CN=C(Nc2cccnc2)N1
1.89999997615814	QSARToolbox	1	0	CC1(C)[NH2+][C@H](C(=O)O)C(C)(C)S1,CC1(C)N[C@H](C(O)=[OH+])C(C)(C)S1	CC1(C)N[C@H](C(=O)O)C(C)(C)S1,CC1(C)[NH2+][C@H](C(=O)[O-])C(C)(C)S1	mol38356	CC1(C)NC(C(=O)O)C(C)(C)S1
6.30000019073486	QSARToolbox	1	0	CC1=CC(=O)N(CCN2CC[NH+](c3cccc4c3OCCO4)CC2)C1=O,CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=[OH+],CC1=CC(=[OH+])N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O,CC1=CC(=O)N(CC[NH+]2CCN(c3cccc4c3OCCO4)CC2)C1=O	CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O	mol38357	CC1=CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C1=O
11.0	QSARToolbox	1	0	CC[C@@H](C)c1ccc(N(C)C(=[NH2+])N(C)c2ccc([C@@H](C)CC)cc2)cc1	CC[C@@H](C)c1ccc(N(C)C(=N)N(C)c2ccc([C@@H](C)CC)cc2)cc1	mol38359	CCC(C)c1ccc(N(C)C(=N)N(C)c2ccc(C(C)CC)cc2)cc1
9.02000045776367	QSARToolbox	1	0	CCCC(=[OH+])O[C@H](CNC(C)C)COc1cccc2ccccc12,CCCC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc2ccccc12	CCCC(=O)O[C@H](CNC(C)C)COc1cccc2ccccc12	mol38360	CCCC(=O)OC(CNC(C)C)COc1cccc2ccccc12
8.0600004196167	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(C)c(C)c1,CC[NH+](CC)CC(=O)Nc1ccc(C)c(C)c1	CCN(CC)CC(=O)Nc1ccc(C)c(C)c1	mol38362	CCN(CC)CC(=O)Nc1ccc(C)c(C)c1
9.39999961853027	QSARToolbox	0	-1	CCNCCO[P@@](=O)(O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,CC[NH2+]CCO[P@@](=O)([O-])Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	CCNCCO[P@@](=O)([O-])Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	mol38363	CCNCCOP(=O)(O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1,CCNCCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1	CCNCCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1	mol38364	CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1,CCNCCO[P@](=O)(O)Oc1cccc([N+](=O)[O-])c1	CCNCCO[P@](=O)([O-])Oc1cccc([N+](=O)[O-])c1	mol38365	CCNCCOP(=O)(O)Oc1cccc([N+](=O)[O-])c1
7.90000009536743	QSARToolbox	1	0	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C[NH2+]1,CCOC(=[OH+])[C@@H]1Cc2c([nH]c3ccccc23)CN1	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1	mol38366	CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
3.60999989509583	QSARToolbox	1	0	CCSCC(O)(CSCC)c1cccc[nH+]1,CCSCC([OH2+])(CSCC)c1ccccn1	CCSCC(O)(CSCC)c1ccccn1	mol38367	CCSCC(O)(CSCC)c1ccccn1
8.47000026702881	QSARToolbox	1	0	CN(C)CCC(=[OH+])CN1C(=O)[C@H]2CC=CC[C@H]2C1=O,CN(C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[NH+](C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	CN(C)CCC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38368	CN(C)CCC(=O)CN1C(=O)C2CC=CCC2C1=O
8.78999996185303	QSARToolbox	1	0	CN(C)CCCC(C)(C)CCC[NH+](C)C	CN(C)CCCC(C)(C)CCCN(C)C	mol38369	CN(C)CCCC(C)(C)CCCN(C)C
7.42999982833862	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCCCCCCN(C)C	mol38370	CN(C)CCCCCCCCCCCCCCCCCCN(C)C
8.76000022888184	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCCN(C)C	mol38371	CN(C)CCCCCCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCCN(C)C	mol38372	CN(C)CCCCCCCCCCCCCN(C)C
8.72000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCCN(C)C	mol38373	CN(C)CCCCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCCN(C)C	mol38374	CN(C)CCCCCCCCCCCN(C)C
8.72000026702881	QSARToolbox	1	0	CN(C)CCCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCCN(C)C	mol38375	CN(C)CCCCCCCCCCN(C)C
7.44999980926514	QSARToolbox	1	0	CN(C)CCCCCCCCC[NH+](C)C	CN(C)CCCCCCCCCN(C)C	mol38376	CN(C)CCCCCCCCCN(C)C
7.36999988555908	QSARToolbox	1	0	CN(C)CCCCCCCC[NH+](C)C	CN(C)CCCCCCCCN(C)C	mol38377	CN(C)CCCCCCCCN(C)C
8.75	QSARToolbox	1	0	CN(C)CCCCCCC[NH+](C)C	CN(C)CCCCCCCN(C)C	mol38378	CN(C)CCCCCCCN(C)C
7.28999996185303	QSARToolbox	1	0	CN(C)CCCCCC[NH+](C)C	CN(C)CCCCCCN(C)C	mol38379	CN(C)CCCCCCN(C)C
8.0	QSARToolbox	1	0	CN(C)CCN(C)C(=O)COC(=[OH+])c1ccccc1,CN(C)CCN(C)C(=[OH+])COC(=O)c1ccccc1,CN(CC[NH+](C)C)C(=O)COC(=O)c1ccccc1	CN(C)CCN(C)C(=O)COC(=O)c1ccccc1	mol38380	CN(C)CCN(C)C(=O)COC(=O)c1ccccc1
8.43000030517578	QSARToolbox	1	0	CN(C)CC[NH2+]c1ccc([N+](=O)[O-])cc1,C[NH+](C)CCNc1ccc([N+](=O)[O-])cc1	CN(C)CCNc1ccc([N+](=O)[O-])cc1	mol38381	CN(C)CCNc1ccc([N+](=O)[O-])cc1
8.80000019073486	QSARToolbox	1	0	CC(=[OH+])Oc1ccc(OCCN(C)C)cc1C,CC(=O)Oc1ccc(OCC[NH+](C)C)cc1C	CC(=O)Oc1ccc(OCCN(C)C)cc1C	mol38382	CC(=O)Oc1ccc(OCCN(C)C)cc1C
7.5	QSARToolbox	2	1	C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1[NH3+])C2(C)C	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1[NH3+])C2(C)C,C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1N)C2(C)C	mol38384	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@@H]1N)C2(C)C
8.97999954223633	QSARToolbox	1	0	C[NH+](C)C/C=C/COC(=O)C(C)(C)C,CN(C)C/C=C/COC(=[OH+])C(C)(C)C	CN(C)C/C=C/COC(=O)C(C)(C)C	mol38385	CN(C)C/C=C/COC(=O)C(C)(C)C
8.97000026702881	QSARToolbox	1	0	CC(=O)OC/C=C/C[NH+](C)C,CC(=[OH+])OC/C=C/CN(C)C	CC(=O)OC/C=C/CN(C)C	mol38386	CC(=O)OC/C=C/CN(C)C
1.60000002384186	QSARToolbox	1	0	CN(C)N(C)C(=[OH+])c1ccccc1,CN(C(=O)c1ccccc1)[NH+](C)C	CN(C)N(C)C(=O)c1ccccc1	mol38387	CN(C)N(C)C(=O)c1ccccc1
7.36999988555908	QSARToolbox	1	0	Cc1ccnc(/[NH+]=C/N(C)C)c1,Cc1cc[nH+]c(/N=C/N(C)C)c1	Cc1ccnc(/N=C/N(C)C)c1	mol38388	Cc1ccnc(/N=C/N(C)C)c1
6.48000001907349	QSARToolbox	1	0	CN(C)/C=N/c1cc(Cl)cc[nH+]1,CN(C)/C=[NH+]/c1cc(Cl)ccn1	CN(C)/C=N/c1cc(Cl)ccn1	mol38389	CN(C)/C=N/c1cc(Cl)ccn1
7.44999980926514	QSARToolbox	1	0	Cc1ccc(/N=C/N(C)C)[nH+]c1,Cc1ccc(/[NH+]=C/N(C)C)nc1	Cc1ccc(/N=C/N(C)C)nc1	mol38390	Cc1ccc(/N=C/N(C)C)nc1
1.61000001430511	QSARToolbox	4	3	C[NH+](CC[NH3+])CC[NH+](C)CC[NH3+]	C[NH+](CCN)CC[NH+](C)CC[NH3+],CN(CC[NH3+])CC[NH+](C)CC[NH3+]	mol38391	CN(CCN)CCN(C)CCN
7.19999980926514	QSARToolbox	1	0	C[NH2+]CN1C(=O)CC[C@H]1C(=O)NCc1ccccc1,CNCN1C(=[OH+])CC[C@H]1C(=O)NCc1ccccc1,CNCN1C(=O)CC[C@H]1C(=[OH+])NCc1ccccc1	CNCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1	mol38392	CNCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1
8.36999988555908	QSARToolbox	0	-1	COCCNCCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl,COCC[NH2+]CCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	COCCNCCO[P@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1Cl	mol38393	COCCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
8.42000007629395	QSARToolbox	1	0	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,COc1ccc(CCN(C)CCC[C@@](C#[NH+])(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC	mol38394	COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC
3.59999990463257	QSARToolbox	1	0	CSCC([OH2+])(CSC)c1ccccn1,CSCC(O)(CSC)c1cccc[nH+]1	CSCC(O)(CSC)c1ccccn1	mol38395	CSCC(O)(CSC)c1ccccn1
7.44000005722046	QSARToolbox	1	0	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)[NH3+],C[C@H](N)C(=O)NCCNC(=[OH+])[C@H](C)N	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N	mol38396	C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N
3.47000002861023	QSARToolbox	1	0	Cc1ccc(SCC([OH2+])(CSc2ccc(C)cc2)c2ccccn2)cc1,Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2cccc[nH+]2)cc1	Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1	mol38397	Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1
3.79999995231628	QSARToolbox	1	0	Cc1ccc(/[NH+]=C(\F)N2CCOCC2)cc1	Cc1ccc(/N=C(\F)N2CCOCC2)cc1	mol38398	Cc1ccc(/N=C(\F)N2CCOCC2)cc1
5.59999990463257	QSARToolbox	1	0	[NH2+]=C(OCCCCl)c1ccccc1	N=C(OCCCCl)c1ccccc1	mol38399	N=C(OCCCCl)c1ccccc1
6.09999990463257	QSARToolbox	2	1	ClCC[NH+](CCCl)CC[NH+](C1CCCCC1)C1CCCCC1	ClCC[NH+](CCCl)CCN(C1CCCCC1)C1CCCCC1,ClCCN(CCCl)CC[NH+](C1CCCCC1)C1CCCCC1	mol38400	ClCCN(CCCl)CCN(C1CCCCC1)C1CCCCC1
8.69999980926514	QSARToolbox	1	0	ClCCN(CCCl)CC[NH+](Cc1ccccc1)Cc1ccccc1,ClCC[NH+](CCCl)CCN(Cc1ccccc1)Cc1ccccc1	ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1	mol38401	ClCCN(CCCl)CCN(Cc1ccccc1)Cc1ccccc1
8.14000034332275	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(OC)cc1,CC[NH+](CC)CC(=O)Nc1ccc(OC)cc1	CCN(CC)CC(=O)Nc1ccc(OC)cc1	mol38402	CCN(CC)CC(=O)Nc1ccc(OC)cc1
8.48999977111816	QSARToolbox	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([OH2+])c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
8.0	AttenGpKa training set	1	0	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([OH2+])c1ccc(O)cc1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
9.8	AttenGpKa training set	0	-1	C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1	C[C@H](COc1ccccc1)N[C@@H](C)[C@H]([O-])c1ccc(O)cc1,C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc([O-])cc1	mol29806	CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
2.8199999332428	QSARToolbox	2	1	[NH3+][C@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@H]1CCNC[C@@H]1C(O)=[OH+],N[C@H]1CC[NH2+]C[C@@H]1C(O)=[OH+]	[NH3+][C@H]1CCNC[C@@H]1C(=O)O,N[C@H]1CCNC[C@@H]1C(O)=[OH+],N[C@H]1CC[NH2+]C[C@@H]1C(=O)O,[NH3+][C@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	mol38403	N[C@H]1CCNC[C@@H]1C(=O)O
9.31999969482422	QSARToolbox	1	0	CC(C)(C)NC[C@@H]([OH2+])COc1cccc2c1CCCC2=O,CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=[OH+],CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2=O	CC(C)(C)NC[C@@H](O)COc1cccc2c1CCCC2=O	mol38404	CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
9.85000038146973	QSARToolbox	2	1	CC(C)(CC[NH3+])CC[NH3+]	CC(C)(CCN)CC[NH3+]	mol38405	CC(C)(CCN)CCN
5.69999980926514	QSARToolbox	1	0	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=[OH+])c1ccccc1Cl,C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)c1ccccc1Cl	C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)c1ccccc1Cl	mol38406	C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)c1ccccc1Cl
8.46000003814697	QSARToolbox	1	0	C[C@H](C(=O)CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=[OH+],C[C@H](C(=[OH+])CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O,C[C@H](C(=O)CC[NH+](C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	C[C@H](C(=O)CCN(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	mol38407	CC(C(=O)CCN(C)C)N1C(=O)C2CC=CCC2C1=O
2.60999989509583	QSARToolbox	4	3	CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(O)=[OH+],CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(O)=[OH+],CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(O)=[OH+],CN(CC[NH+](CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(O)=[OH+],C[NH+](CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CCN(CC[NH+](C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O	CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(O)=[OH+],CN(CC[NH+](CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(=O)O,CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(O)=[OH+],C[NH+](CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)[O-],CN(CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,C[NH+](CCN(CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CC[NH+](CC[NH+](C)CC(=O)O)CC[NH+](C)CC(=O)O)CC(=O)O,CN(CCN(CCN(C)CC(O)=[OH+])CCN(C)CC(O)=[OH+])CC(O)=[OH+],CN(CCN(CCN(C)CC(O)=[OH+])CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(=O)O)CC[NH+](C)CC(O)=[OH+])CC(=O)O,CN(CC[NH+](CCN(C)CC(O)=[OH+])CC[NH+](C)CC(=O)O)CC(=O)O	mol38408	CN(CCN(CCN(C)CC(=O)O)CCN(C)CC(=O)O)CC(=O)O
7.78000020980835	QSARToolbox	1	0	COc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1,COc1ccc([NH2+]c2ccnc3cc(Cl)ccc23)cc1	COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	mol38409	COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
5.34999990463257	QSARToolbox	1	0	COc1ccc2c(c1)O[C@H](C(C)C)CC[NH2+]2	COc1ccc2c(c1)O[C@H](C(C)C)CCN2	mol38410	COc1ccc2c(c1)OC(C(C)C)CCN2
8.35000038146973	QSARToolbox	-1	-2	C[P@](=O)(O)CNCCN[CH-][P@](C)(=O)O,[CH2-][P@](=O)(O)CNCCNC[P@](C)(=O)O,C[P@](=O)([O-])CNCC[NH2+]C[P@](C)(=O)[O-],C[P@](=O)([O-])CNCCNC[P@](C)(=O)O	[CH2-][P@](=O)(O)CNCCNC[P@]([CH2-])(=O)O,C[P@](=O)(O)CNCCN[CH-][P@](C)(=O)[O-],[CH2-][P@](=O)([O-])CNCCNC[P@](C)(=O)O,[CH2-][P@](=O)(O)CNCCN[CH-][P@](C)(=O)O,C[P@](=O)(O)[CH-]NCCN[CH-][P@](C)(=O)O,C[P@](=O)([O-])CNCCNC[P@](C)(=O)[O-],[CH2-][P@](=O)(O)CNCCNC[P@](C)(=O)[O-],[CH2-][P@@](=O)(O)[CH-]NCCNC[P@@](C)(=O)O,C[P@](=O)([O-])CNCCN[CH-][P@](C)(=O)O	mol38411	CP(=O)(O)CNCCNCP(C)(=O)O
7.53000020980835	QSARToolbox	1	0	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)[NH3+],C[C@H](N)C(=O)NCCCNC(=[OH+])[C@H](C)N	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N	mol38412	C[C@H](N)C(=O)NCCCNC(=O)[C@H](C)N
8.59000015258789	QSARToolbox	1	0	O=C(CCN1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=[OH+],O=C(CCN1CCCCC1)CN1C(=O)[C@@H](c2ccc(Cl)cc2)CC1=[OH+],O=C(CC[NH+]1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=O,O=C1C[C@H](c2ccc(Cl)cc2)C(=O)N1CC(=[OH+])CCN1CCCCC1	O=C(CCN1CCCCC1)CN1C(=O)C[C@H](c2ccc(Cl)cc2)C1=O	mol38413	O=C(CCN1CCCCC1)CN1C(=O)CC(c2ccc(Cl)cc2)C1=O
8.60000038146973	QSARToolbox	0	-1	COc1cccc(C[NH2+][C@H](CO)C(=O)[O-])c1,COc1cccc(CN[C@H](CO)C(=O)O)c1	COc1cccc(CN[C@H](C[O-])C(=O)O)c1,COc1cccc(CN[C@H](CO)C(=O)[O-])c1	mol38414	COc1cccc(CNC(CO)C(=O)O)c1
8.60000038146973	QSARToolbox	0	-1	NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O,NC(=O)c1cc(OCCNC[C@H](O)CO[NH+]=C(C2CC2)C2CC2)ccc1[O-],NC(=O)c1cc(OCC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-]	NC(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1[O-],NC(=O)c1cc(OCCNC[C@H]([O-])CON=C(C2CC2)C2CC2)ccc1O,[NH-]C(=O)c1cc(OCCNC[C@H](O)CON=C(C2CC2)C2CC2)ccc1O	mol38415	NC(=O)c1cc(OCCNCC(O)CON=C(C2CC2)C2CC2)ccc1O
10.0	QSARToolbox	1	0	[OH2+][C@@H](CNC1CCCC1)CON=C(C1CC1)C1CC1,O[C@@H](C[NH2+]C1CCCC1)CON=C(C1CC1)C1CC1,O[C@@H](CNC1CCCC1)CO[NH+]=C(C1CC1)C1CC1	O[C@@H](CNC1CCCC1)CON=C(C1CC1)C1CC1	mol38416	OC(CNC1CCCC1)CON=C(C1CC1)C1CC1
11.0900001525879	QSARToolbox	1	0	CCC12CC[NH+](CC1)CC2	CCC12CCN(CC1)CC2	mol24519	CCC12CCN(CC1)CC2
11.09	AttenGpKa training set	1	0	CCC12CC[NH+](CC1)CC2	CCC12CCN(CC1)CC2	mol24519	CCC12CCN(CC1)CC2
8.77999973297119	QSARToolbox	1	0	IC12CC[NH+](CC1)CC2	IC12CCN(CC1)CC2	mol24656	IC12CCN(CC1)CC2
8.78	AttenGpKa training set	1	0	IC12CC[NH+](CC1)CC2	IC12CCN(CC1)CC2	mol24656	IC12CCN(CC1)CC2
2.9300000667572	QSARToolbox	0	-1	CC[NH+](CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl,CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3[nH+]c2cc1Cl	CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3nc2cc1Cl	mol38417	CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl
2.24000000953674	QSARToolbox	1	0	CN(C)c1ccc(C([OH2+])(C(F)(F)F)C(F)(F)F)cc1,C[NH+](C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	CN(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	mol38418	CN(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
1.91999995708466	QSARToolbox	1	0	CN1C(=O)C[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])CN=C(c2ccccc2Cl)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21	mol38419	CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21
3.59999990463257	QSARToolbox	1	0	[NH3+]c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	mol24070	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
3.6	AttenGpKa training set	1	0	[NH3+]c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1	mol24070	Nc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1
2.35999989509583	QSARToolbox	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO	mol38420	O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(O)CO
12.5	QSARToolbox	1	0	CN1CCN(C2=NC(C)(C)[NH+]([O])C2(C)C)/C1=N/C1CCCCC1,CN1CCN(C2=[NH+]C(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1,CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=[NH+]/C1CCCCC1	CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1	mol38421	CN1CCN(C2=NC(C)(C)N([O])C2(C)C)/C1=N/C1CCCCC1
4.82999992370606	QSARToolbox	1	0	c1ccc(CSc2cccc3ccc[nH+]c23)nc1,c1ccc(CSc2cccc3cccnc23)[nH+]c1	c1ccc(CSc2cccc3cccnc23)nc1	mol38422	c1ccc(CSc2cccc3cccnc23)nc1
10.2299995422363	QSARToolbox	1	0	NCC[C@@H]1[NH2+]CCOCCOCCN[C@H](CCN)c2cccc3c2oc2c1cccc23,NCC[C@H]1NCCOCCOCCN[C@@H](CC[NH3+])c2cccc3c2oc2c1cccc23	NCC[C@@H]1NCCOCCOCCN[C@H](CCN)c2cccc3c2oc2c1cccc23	mol38423	NCCC1NCCOCCOCCNC(CCN)c2cccc3c2oc2c1cccc23
8.05000019073486	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(Cl)cc1,CC[NH+](CC)CC(=O)Nc1ccc(Cl)cc1	CCN(CC)CC(=O)Nc1ccc(Cl)cc1	mol38424	CCN(CC)CC(=O)Nc1ccc(Cl)cc1
8.78999996185303	QSARToolbox	2	1	C[NH+](C)CCCCC[NH+](C)C	CN(C)CCCCC[NH+](C)C	mol38425	CN(C)CCCCCN(C)C
6.67999982833862	QSARToolbox	1	0	CN(C)/C=[NH+]/c1ccc(Br)cn1,CN(C)/C=N/c1ccc(Br)c[nH+]1	CN(C)/C=N/c1ccc(Br)cn1	mol38426	CN(C)/C=N/c1ccc(Br)cn1
9.77000045776367	QSARToolbox	1	0	NCCCCCCCCC[NH3+]	NCCCCCCCCCN	mol38427	NCCCCCCCCCN
9.5	QSARToolbox	0	-1	[NH3+]CCNC(=O)C[S-],NCCNC(=O)CS,NCCNC(=[OH+])C[S-]	NCC[N-]C(=O)CS,NCCNC(=O)C[S-]	mol38428	NCCNC(=O)CS
8.46000003814697	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)CN1C(=O)c2ccccc2C1=O,O=C1c2ccccc2C(=O)N1CC(=[OH+])CCN1CCCCC1,O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=[OH+]	O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=O	mol38429	O=C(CCN1CCCCC1)CN1C(=O)c2ccccc2C1=O
2.5	QSARToolbox	1	0	O=C(O)CN1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1,O=C(O)CN1CCOCCOCCN(CC(O)=[OH+])CCOCCOCC1,O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1	O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CCOCCOCC1,O=C([O-])C[NH+]1CCOCCOCCN(CC(=O)O)CCOCCOCC1,O=C([O-])CN1CCOCCOCC[NH+](CC(=O)O)CCOCCOCC1,O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1	mol38430	O=C(O)CN1CCOCCOCCN(CC(=O)O)CCOCCOCC1
3.61999988555908	QSARToolbox	1	0	O=C(O)[C@H]1CC[NH2+]C[C@@H]1O,OC(=[OH+])[C@H]1CCNC[C@@H]1O,O=C(O)[C@H]1CCNC[C@@H]1[OH2+]	O=C([O-])[C@H]1CC[NH2+]C[C@@H]1O,O=C(O)[C@H]1CCNC[C@@H]1O	mol38431	O=C(O)[C@H]1CCNC[C@@H]1O
4.80000019073486	QSARToolbox	1	0	O[C@H](C[NH2+]c1ccccc1)CON=C(C1CC1)C1CC1,O[C@H](CNc1ccccc1)CO[NH+]=C(C1CC1)C1CC1,[OH2+][C@H](CNc1ccccc1)CON=C(C1CC1)C1CC1	O[C@H](CNc1ccccc1)CON=C(C1CC1)C1CC1	mol38432	OC(CNc1ccccc1)CON=C(C1CC1)C1CC1
6.69999980926514	QSARToolbox	3	2	""	""	mol38433	CC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
2.14000010490417	QSARToolbox	1	0	CC(=O)Oc1ccc(-c2[nH+]nc(-c3ccccc3)o2)cc1,CC(=O)Oc1ccc(-c2n[nH+]c(-c3ccccc3)o2)cc1,CC(=[OH+])Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1	CC(=O)Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1	mol38434	CC(=O)Oc1ccc(-c2nnc(-c3ccccc3)o2)cc1
2.20000004768372	QSARToolbox	1	0	CC(C)(C)N(C(=O)c1cccc[nH+]1)C1CCCCC1,CC(C)(C)N(C(=[OH+])c1ccccn1)C1CCCCC1	CC(C)(C)N(C(=O)c1ccccn1)C1CCCCC1	mol38435	CC(C)(C)N(C(=O)c1ccccn1)C1CCCCC1
0.5	QSARToolbox	1	0	Cc1cc2nn([C@H]3C[C@H]([OH2+])[C@@H](CO)O3)nc2cc1C,Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)[nH+]c2cc1C,Cc1cc2nn([C@H]3C[C@H](O)[C@@H](C[OH2+])O3)nc2cc1C	Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc2cc1C	mol38436	Cc1cc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)nc2cc1C
11.1800003051758	QSARToolbox	1	0	NC(=[NH2+])c1ccc(Cl)cc1	N=C(N)c1ccc(Cl)cc1	mol38437	N=C(N)c1ccc(Cl)cc1
2.25999999046326	QSARToolbox	1	0	CC[C@@H](C)[C@H]([NH3+])C(=O)O,CC[C@@H](C)[C@H](N)C(O)=[OH+]	CC[C@@H](C)[C@H]([NH3+])C(=O)[O-],CC[C@@H](C)[C@H](N)C(=O)O	mol38438	CCC(C)[C@H](N)C(=O)O
9.88000011444092	QSARToolbox	1	0	C[C@H](CCC[NH+](CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCCN(CCO)CC[OH2+])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol38439	C[C@H](CCCN(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.73999977111816	QSARToolbox	1	0	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3CC[C@]12C,C[C@H](CCC[NH+]1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	mol38440	C[C@H](CCCN1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
9.13000011444092	QSARToolbox	1	0	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([OH2+])[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H]([OH2+])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol38441	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
9.11999988555908	QSARToolbox	1	0	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([OH2+])[C@]12C,C[C@H](CCC[NH2+]Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H]([OH2+])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([OH2+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol38442	C[C@H](CCCNCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
11.5	QSARToolbox	1	0	Cc1ccc(C(N)=[NH2+])cc1	Cc1ccc(C(=N)N)cc1	mol38443	Cc1ccc(C(=N)N)cc1
8.93000030517578	QSARToolbox	1	0	CC(=[OH+])N(c1ccccn1)[C@@H](C)CN1CCCCC1,CC(=O)N(c1ccccn1)[C@@H](C)C[NH+]1CCCCC1,CC(=O)N(c1cccc[nH+]1)[C@@H](C)CN1CCCCC1	CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1	mol38444	CC(=O)N(c1ccccn1)[C@@H](C)CN1CCCCC1
5.0	QSARToolbox	0	-1	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1,CN(C)c1ccc(/N=[NH+]\c2ccc(S(=O)(=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)cc1,CN(C)c1ccc(/[NH+]=N\c2ccc(S(=O)(=O)[O-])cc2)cc1	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)[O-])cc2)cc1	mol38445	CN(C)c1ccc(/N=N\c2ccc(S(=O)(=O)O)cc2)cc1
8.0600004196167	QSARToolbox	1	0	CCN(CC)CC(=[OH+])Nc1ccc(Br)cc1,CC[NH+](CC)CC(=O)Nc1ccc(Br)cc1	CCN(CC)CC(=O)Nc1ccc(Br)cc1	mol38446	CCN(CC)CC(=O)Nc1ccc(Br)cc1
2.58999991416931	QSARToolbox	1	0	F/C(=[NH+]\c1ccc(Cl)cc1)N1CCOCC1	F/C(=N\c1ccc(Cl)cc1)N1CCOCC1	mol38447	F/C(=N\c1ccc(Cl)cc1)N1CCOCC1
3.0	QSARToolbox	1	0	F/C(=[NH+]\c1ccccc1)N1CCOCC1	F/C(=N\c1ccccc1)N1CCOCC1	mol38448	F/C(=N\c1ccccc1)N1CCOCC1
8.67000007629395	QSARToolbox	1	0	NC(=[NH2+])CCS	N=C(N)CCS,NC(=[NH2+])CC[S-]	mol38449	N=C(N)CCS
3.97000002861023	QSARToolbox	3	2	NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12	NC(=[NH2+])NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12,N=C(N)NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12,N=C(NC(N)=[NH2+])Nc1ccc(O)c2[nH+]cccc12	mol38450	N=C(N)NC(=N)Nc1ccc(O)c2ncccc12
6.8600001335144	QSARToolbox	4	3	NC(=[NH2+])NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]	NC(=[NH2+])NCCCN(CCCNC(N)=[NH2+])CCCNC(N)=[NH2+],N=C(N)NCCC[NH+](CCCNC(N)=[NH2+])CCCNC(N)=[NH2+]	mol38451	N=C(N)NCCCN(CCCNC(=N)N)CCCNC(=N)N
2.48000001907349	QSARToolbox	4	3	NC(=[NH2+])NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]	NC(=[NH2+])NCCN(CCNC(N)=[NH2+])CCNC(N)=[NH2+],N=C(N)NCC[NH+](CCNC(N)=[NH2+])CCNC(N)=[NH2+]	mol38452	N=C(N)NCCN(CCNC(=N)N)CCNC(=N)N
10.7399997711182	QSARToolbox	1	0	NC(=[NH2+])c1cccc(F)c1	N=C(N)c1cccc(F)c1	mol38453	N=C(N)c1cccc(F)c1
11.3500003814697	QSARToolbox	1	0	N=C(N)c1cccc([NH3+])c1,NC(=[NH2+])c1cccc(N)c1	N=C(N)c1cccc(N)c1	mol38454	N=C(N)c1cccc(N)c1
5.75	QSARToolbox	1	0	NC[C@H]1CC(O)=[NH+]O1,[NH3+]C[C@H]1CC(O)=NO1	[NH3+]C[C@H]1CC([O-])=NO1,NC[C@H]1CC(O)=NO1	mol38455	NCC1CC(O)=NO1
8.5600004196167	QSARToolbox	1	0	NCCCCCCCCCCCCCCCCCC[NH3+]	NCCCCCCCCCCCCCCCCCCN	mol38456	NCCCCCCCCCCCCCCCCCCN
9.78999996185303	QSARToolbox	1	0	NCCCCCCC[NH3+]	NCCCCCCCN	mol38457	NCCCCCCCN
10.5200004577637	QSARToolbox	1	0	NCCCN(CCCN)CCC[NH3+],NCCC[NH+](CCCN)CCCN	NCCCN(CCCN)CCCN	mol38458	NCCCN(CCCN)CCCN
8.05000019073486	QSARToolbox	6	5	[NH3+]CCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCC[NH2+]CCCNCCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH2+]CCC[NH3+]	mol38459	NCCCNCCCNCCCCCCCCCCNCCCNCCCN
8.69999980926514	QSARToolbox	6	5	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+],[NH3+]CCC[NH2+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+]	mol38460	NCCCNCCCNCCCNCCCNCCCN
2.42000007629395	QSARToolbox	4	3	[NH3+]CC[NH2+]CC(F)(F)C[NH2+]CC[NH3+]	[NH3+]CCNCC(F)(F)C[NH2+]CC[NH3+],NCC[NH2+]CC(F)(F)C[NH2+]CC[NH3+]	mol38461	NCCNCC(F)(F)CNCCN
8.39999961853027	QSARToolbox	1	0	[NH3+]CCNCCS,[NH3+]CC[NH2+]CC[S-],NCC[NH2+]CCS	NCCNCCS,[NH3+]CCNCC[S-],NCC[NH2+]CC[S-]	mol38462	NCCNCCS
9.0	QSARToolbox	4	3	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9C[NH3+])O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7C[NH3+])O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8C[NH3+])O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CN)O[C@@H]8CN)O[C@@H]7C[NH3+])O[C@@H]6C[NH3+])O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H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9.85000038146973	QSARToolbox	1	0	Cc1cc2cc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2cc3ccc([NH+](C)C)cc3nc2cc1N,Cc1cc2cc3ccc(N(C)C)cc3nc2cc1[NH3+]	Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N	mol38464	Cc1cc2cc3ccc(N(C)C)cc3nc2cc1N
9.82999992370606	QSARToolbox	1	0	C1CCNCCNCCNCC[NH2+]CC1,C1CCNCCNCC[NH2+]CCNCC1	C1CCNCCNCCNCCNCC1	mol38465	C1CCNCCNCCNCCNCC1
6.51000022888184	QSARToolbox	1	0	O=C1CC2(CCCC2)CC(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1,O=C1CC2(CCCC2)CC(=O)N1CCN1CC[NH+](c2cccc3c2OCCO3)CC1,O=C1CC2(CCCC2)CC(=[OH+])N1CCN1CCN(c2cccc3c2OCCO3)CC1	O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1	mol38466	O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
4.0	QSARToolbox	1	0	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc([NH3+])cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2	mol38467	CCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)Cc1cc(N)cc(c1OCCCC)C2
9.60000038146973	QSARToolbox	2	1	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4C[NH3+])O[C@@H]3CN,NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3C[NH3+],NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6C[NH3+])O[C@@H]5CN)O[C@@H]4C[NH3+])O[C@@H]3CN	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5C[NH3+])O[C@@H]4CN)O[C@@H]3CN	mol38468	NC[C@H]1O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](O[C@H]6[C@@H](O)[C@H](O)[C@@H](O[C@H]7[C@@H](O)[C@H](O)[C@@H](O[C@H]1[C@@H](O)[C@@H]2O)O[C@@H]7CN)O[C@@H]6CN)O[C@@H]5CN)O[C@@H]4CN)O[C@@H]3CN
3.25999999046326	QSARToolbox	2	1	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=[OH+])N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3csc(N)n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12,CC(C)OC(=[OH+])O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12	mol38469	CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12
5.88000011444092	QSARToolbox	3	2	CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)[NH+]1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]	CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O],CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)N([O])C5(C)C)cc4[nH+]c3c2)C(C)(C)N1[O]	mol38470	CC1(C)CC(C(=O)Nc2ccc3cc4ccc(NC(=O)C5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]
7.94000005722046	QSARToolbox	1	0	CC[NH+](CC)CC(=O)Nc1cccc(C)c1C,CCN(CC)CC(=[OH+])Nc1cccc(C)c1C	CCN(CC)CC(=O)Nc1cccc(C)c1C	mol38471	CCN(CC)CC(=O)Nc1cccc(C)c1C
9.39999961853027	QSARToolbox	0	-1	CC[NH2+]CCO[P@](=O)([O-])Oc1ccc(C#N)cc1,CCNCCO[P@](=O)([O-])Oc1ccc(C#[NH+])cc1,CCNCCO[P@](=O)(O)Oc1ccc(C#N)cc1	CCNCCO[P@](=O)([O-])Oc1ccc(C#N)cc1	mol38472	CCNCCOP(=O)(O)Oc1ccc(C#N)cc1
7.23000001907349	QSARToolbox	1	0	CCOC(=O)[C@H]([NH3+])Cc1ccccc1,CCOC(=[OH+])[C@H](N)Cc1ccccc1	CCOC(=O)[C@H](N)Cc1ccccc1	mol38473	CCOC(=O)C(N)Cc1ccccc1
1.96000003814697	QSARToolbox	2	1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1	mol38474	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1
6.59000015258789	QSARToolbox	2	1	C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1[NH3+])C2(C)C,C[NH+](C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C	mol38475	CN(C)C[C@H]1[C@H]2CC[C@@](C)([C@H]1N)C2(C)C
5.09999990463257	QSARToolbox	1	0	COc1ccc2c(c1)O[C@H](C)CC[NH2+]2	COc1ccc2c(c1)O[C@H](C)CCN2	mol38476	COc1ccc2c(c1)OC(C)CCN2
7.25	QSARToolbox	2	1	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=[OH+])N[C@@H](CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(O)=[OH+],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(O)=[OH+]	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@@H](N)CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCCN)C(=O)O,[NH3+]CCCC[C@H](NC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	mol38478	NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)O
11.3000001907349	QSARToolbox	1	0	CC(C)(C)C12CC[NH+](CC1)CC2	CC(C)(C)C12CCN(CC1)CC2	mol24576	CC(C)(C)C12CCN(CC1)CC2
11.27	AttenGpKa training set	1	0	CC(C)(C)C12CC[NH+](CC1)CC2	CC(C)(C)C12CCN(CC1)CC2	mol24576	CC(C)(C)C12CCN(CC1)CC2
7.09000015258789	QSARToolbox	3	2	CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=[OH+])N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCC[NH3+])C(=O)N[C@H]1CCCN(O)C1=O	mol38479	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@@H](CCCN)C(=O)N[C@H]1CCCN(O)C1=O
3.29999995231628	QSARToolbox	2	1	C[n+]1cccc2ccc(N[NH3+])cc21,C[n+]1cccc2ccc([NH2+]N)cc21	C[n+]1cccc2ccc(NN)cc21	mol38480	C[n+]1cccc2ccc(NN)cc21
2.22000002861023	QSARToolbox	1	0	CN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol38482	CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
8.5	QSARToolbox	1	0	NCCCCCCCCCC[NH3+]	NCCCCCCCCCCN	mol38484	NCCCCCCCCCCN
10.4499998092651	QSARToolbox	1	0	NCCCCC[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]CCCCCNc1ccc([N+](=O)[O-])cc1	NCCCCCNc1ccc([N+](=O)[O-])cc1	mol38485	NCCCCCNc1ccc([N+](=O)[O-])cc1
9.30000019073486	QSARToolbox	4	3	[NH3+]CCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH3+]	NCCC[NH2+]CCCCCCCCCC[NH2+]CCC[NH3+],[NH3+]CCCNCCCCCCCCCC[NH2+]CCC[NH3+]	mol38486	NCCCNCCCCCCCCCCNCCCN
3.54999995231628	QSARToolbox	1	0	OC(CS)(CS)c1cccc[nH+]1,[OH2+]C(CS)(CS)c1ccccn1,[OH2+]C(C[S-])(CS)c1cccc[nH+]1	[OH2+]C(C[S-])(CS)c1ccccn1,[OH2+]C(C[S-])(C[S-])c1cccc[nH+]1,OC(C[S-])(CS)c1cccc[nH+]1,OC(CS)(CS)c1ccccn1	mol38487	OC(CS)(CS)c1ccccn1
3.90000009536743	QSARToolbox	1	0	CC(C)(C)N(C(=O)c1cc[nH+]cc1)C1CCCCC1,CC(C)(C)N(C(=[OH+])c1ccncc1)C1CCCCC1	CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1	mol38488	CC(C)(C)N(C(=O)c1ccncc1)C1CCCCC1
3.25	QSARToolbox	1	0	CC1(C)C(c2ccccc2)=[NH+]c2ccccc21	CC1(C)C(c2ccccc2)=Nc2ccccc21	mol38489	CC1(C)C(c2ccccc2)=Nc2ccccc21
2.75	QSARToolbox	1	0	CCCCc1ccnc(C(=[OH+])N(C2CCCCC2)C(C)(C)C)c1,CCCCc1cc[nH+]c(C(=O)N(C2CCCCC2)C(C)(C)C)c1	CCCCc1ccnc(C(=O)N(C2CCCCC2)C(C)(C)C)c1	mol38490	CCCCc1ccnc(C(=O)N(C2CCCCC2)C(C)(C)C)c1
1.85000002384186	QSARToolbox	1	0	C/C(=C/C=C/[C@@H](C)C(O)=[OH+])[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(O)=[OH+])[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(O)=[OH+],C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)[O-],C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O,C/C(=C/C=C/[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O	mol38491	C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
8.10999965667725	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH+]1CCCC1	FC(F)(F)[C@H](Br)CN1CCCC1	mol38492	FC(F)(F)C(Br)CN1CCCC1
7.78000020980835	QSARToolbox	1	0	FC(F)(F)[C@H](Br)C[NH2+]Cc1ccccc1	FC(F)(F)[C@H](Br)CNCc1ccccc1	mol38493	FC(F)(F)C(Br)CNCc1ccccc1
2.21000003814697	QSARToolbox	1	0	C[C@@H](O)[C@H](N)C(O)=[OH+],C[C@@H]([OH2+])[C@H](N)C(=O)O,C[C@@H](O)[C@H]([NH3+])C(=O)O	C[C@@H](O)[C@H]([NH3+])C(=O)[O-],C[C@@H](O)[C@H](N)C(=O)O	mol38494	CC(O)[C@H](N)C(=O)O
1.70000004768372	QSARToolbox	0	-1	O=C(O)[C@@](O)(CO)C[C@H](O)CO	O=C([O-])[C@@](O)(CO)C[C@H](O)CO	mol22403	O=C(O)[C@@](O)(CO)C[C@H](O)CO
3.87	AttenGpKa training set	0	-1	O=C(O)[C@@](O)(CO)C[C@H](O)CO	O=C([O-])[C@@](O)(CO)C[C@H](O)CO	mol22403	O=C(O)[C@@](O)(CO)C[C@H](O)CO
7.88000011444092	QSARToolbox	1	0	CCOC(=[OH+])CNC,CCOC(=O)C[NH2+]C	CCOC(=O)CNC	mol29301	CCOC(=O)CNC
8.7	Jensen	1	0	CCC(=O)O[C@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C	CCC(=O)O[C@]1(c2ccccc2)CCN(C)C[C@@H]1C	mol2583	CCC(=O)O[C@]1(c2ccccc2)CC[N@](C)C[C@@H]1C
9.6	Jensen	1	0	C=CCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	C=CCc1ccccc1OC[C@H](O)CNC(C)C	mol2584	C=CCc1ccccc1OC[C@H](O)CNC(C)C
10.6	Jensen	1	0	CC[NH+](CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)[NH2+]c1ccnc2cc(Cl)ccc12,CCN(CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	mol2586	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12
5.8	Jensen	1	0	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cc[nH+]c1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	mol2587	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
5.99	AttenGpKa training set	1	0	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cc[nH+]c1	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	mol2587	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
11.4	Jensen	1	0	NC(N)=NCC[NH+]1CCCCCCC1,NC(N)=[NH+]CCN1CCCCCCC1	NC(N)=NCCN1CCCCCCC1	mol2588	NC(N)=NCCN1CCCCCCC1
11.9	AttenGpKa training set	1	0	NC(N)=NCC[NH+]1CCCCCCC1,NC(N)=[NH+]CCN1CCCCCCC1	NC(N)=NCCN1CCCCCCC1	mol2588	NC(N)=NCCN1CCCCCCC1
7.3	Jensen	1	0	C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1	C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1,C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	mol2591	C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
6.4	Jensen	1	0	Clc1ccc(CO[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1	Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	mol2592	Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
9.1	Jensen	1	0	CC[NH+](CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	mol2593	CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1
9.9	Jensen	1	0	C[C@@H]([NH3+])Cc1ccc(Cl)cc1	C[C@@H](N)Cc1ccc(Cl)cc1	mol2596	C[C@@H](N)Cc1ccc(Cl)cc1
8.9	Jensen	0	-1	N[C@H](Cc1ccccc1)C(=O)O,[NH3+][C@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)[O-]	mol2598	N[C@H](Cc1ccccc1)C(=O)O
9.3	Jensen	0	-1	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1	mol2600	CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
9.4	Jensen	1	0	C[C@H](CN(C)C)C[NH+]1c2ccccc2CCc2ccccc21,C[C@@H](CN1c2ccccc2CCc2ccccc21)C[NH+](C)C	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21	mol2603	C[C@H](CN(C)C)CN1c2ccccc2CCc2ccccc21
9.1	Jensen	0	-1	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	N[C@H](Cc1c[n-]c2ccccc12)C(=O)O,N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol2604	N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
2.53	Settimo	1	0	CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol8	CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.14	Settimo	0	-1	CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol8	CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
2.6	Settimo	1	0	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H]([NH3+])c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O	mol10	CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
2.66	Settimo	2	1	C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O	C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc([O-])cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4[O-])[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc([O-])c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,CN[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O	mol13	CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
2.77	Settimo	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	mol14	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)C=C[C@H]3[C@H]1C5
2.86	Settimo	1	0	C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol16	CN1CC[C@]23c4c5ccc(O[C@H]6OC(C(=O)O)[C@@H](O)[C@@H](O)C6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5
8.21	Settimo	0	-1	C[NH+]1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5,CN1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5	CN1CC[C@]23c4c5ccc(O[C@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5	mol16	CN1CC[C@]23c4c5ccc(O[C@H]6OC(C(=O)O)[C@@H](O)[C@@H](O)C6O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5
3.18	Settimo	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol20	NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O
3.2	Settimo	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol21	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
7.18	Settimo	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol21	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
3.37	Settimo	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol24	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
7.04	Settimo	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol24	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
3.38	Settimo	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-],N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	mol25	NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
5.9	Settimo	1	0	N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	mol45	NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
8.11	Settimo	0	-1	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2C[NH+](c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,N[C@@H]1[C@H]2CN(c3[nH+]c4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12,[NH3+][C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4-c3ccc(F)cc3F)C[C@@H]12	mol45	NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
7.55	Settimo	1	0	CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([NH+](C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O	mol54	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O
7.61	Settimo	1	0	CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O[C@@H](O)CC(C)C)[C@H](C)O3)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)[C@H](O)CC[C@@H]2O[C@H]2C[C@@H](C)O[C@@H](O)C[C@H]1O[C@H](C)O	CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O[C@@H](O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)[C@H](O)CC[C@@H]2O[C@H]2C[C@@H](C)O[C@@H](O)C[C@H]1O[C@H](C)O	mol56	CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O[C@@H](O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)[C@H](O)CC[C@@H]2O[C@H]2C[C@@H](C)O[C@@H](O)C[C@H]1O[C@H](C)O
7.73	Settimo	1	0	CC[C@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@@H](C)C[C@H](CC=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)[C@@H](O)CC(=O)O[C@H]2CC)O[C@@H](C)[C@H](O)[C@H]1OC	CC[C@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@@H](C)C[C@H](CC=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@@H](O)CC(=O)O[C@H]2CC)O[C@@H](C)[C@H](O)[C@H]1OC	mol57	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1CC
8.36	Settimo	1	0	CC[C@@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]3O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]2CC)O[C@H](C)[C@@H](O)[C@H]1OC	CC[C@@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]2CC)O[C@H](C)[C@@H](O)[C@H]1OC	mol69	CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1CC
8.44	Settimo	1	0	CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@H]2O[C@H]2C[C@H](C)OC(=O)C[C@H]1OC(C)=O	mol70	COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2/C=C/C(=O)C(C)CC(CC=O)C1OC1OC(C)C(O)C(N(C)C)C1O
8.79	Settimo	1	0	CC[C@@H]1OC(=O)C[C@@H](O)C[C@H](O[C@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@H]2O[C@H]2[C@H]1C	CC[C@@H]1OC(=O)C[C@@H](O)C[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@H]2O[C@H]2[C@H]1C	mol76	CCC1OC(=O)CC(O)CC(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2OC2C1C
8.8	Settimo	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O	mol77	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O
8.83	Settimo	1	0	CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@](CC=O)(O[C@@H]2O[C@@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1C	CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@](CC=O)(O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)C[C@H](C)C(=O)C=CC(C)=C[C@H]1C	mol79	CCC1OC(=O)CC(O)C(C)C(CC=O)(OC2OC(C)CC(N(C)C)C2O)CC(C)C(=O)C=CC(C)=CC1C
8.84	Settimo	1	0	CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)O[C@@H](O)[C@H]2C)O[C@@H](C)[C@H]1O	CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@H](C)C[C@@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)O[C@@H](O)[C@H]2C)O[C@@H](C)[C@H]1O	mol80	COC1CC(OC2C(C)C(O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
9.27	Settimo	1	0	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=[NH+]/OCOCCOC)[C@@H](C)[C@@H](O)[C@]1(C)O,CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@@H](C)[C@@H](O)[C@]1(C)O	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@@H](C)[C@@H](O)[C@]1(C)O	mol92	CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@@H](C)[C@@H](O)[C@]1(C)O
9.6	Settimo	1	0	C[NH2+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	mol108	CN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
9.8	Settimo	0	-1	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@@]341,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	[O-]c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341	mol114	Oc1ccc2c3c1O[C@H]1C(O)C=C[C@H]4[C@@H](C2)NCC[C@]314
8.05	Settimo	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
8.66	AttenGpKa training set	1	0	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
4.5	AttenGpKa training set	2	1	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc[nH+]c2ccc(OC)cc12	mol148	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
7.94	Settimo	1	0	C=CC[NH+]1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5	C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5,C=CC[NH+]1CC[C@@]23c4c5ccc([O-])c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5	mol151	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
6.3	Settimo	1	0	C[NH+]1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol169	CN1CC(C(=O)N[C@]2(C)O[C@]3(O)C(C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21
8.55	Novartis	1	0	Brc1ccc([C@@H]2CN3C=CSC3=[NH+]2)cc1	Brc1ccc([C@@H]2CN3C=CSC3=N2)cc1	mol2761	Brc1ccc(C2CN3C=CSC3=N2)cc1
5.5	Novartis	1	0	C/C(=C\c1cc(C)cc[nH+]1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	C/C(=C\c1cc(C)ccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	mol2762	C/C(=C\c1cc(C)ccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
4.5	Novartis	1	0	C/C(=C\c1ccc(C)c[nH+]1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	mol2763	C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
5.5	Novartis	1	0	C/C(=C\c1cccc(C)[nH+]1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	mol2764	C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
5.0	Novartis	1	0	C/C(=C\c1cccc[nH+]1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	C/C(=C\c1ccccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	mol2765	C/C(=C\c1ccccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
10.2	Novartis	1	0	C1=C(c2ccc3ccccc3c2)N2CC[NH+]=C2c2ccccc21	C1=C(c2ccc3ccccc3c2)N2CCN=C2c2ccccc21	mol2766	C1=C(c2ccc3ccccc3c2)N2CCN=C2c2ccccc21
10.3	Novartis	1	0	C1=C(c2cccc3ccccc23)N2CC[NH+]=C2c2ccccc21	C1=C(c2cccc3ccccc23)N2CCN=C2c2ccccc21	mol2767	C1=C(c2cccc3ccccc23)N2CCN=C2c2ccccc21
10.3	Novartis	1	0	C1=C(c2ccccc2)N2CC[NH+]=C2c2ccccc21	C1=C(c2ccccc2)N2CCN=C2c2ccccc21	mol2768	C1=C(c2ccccc2)N2CCN=C2c2ccccc21
8.7	Novartis	1	0	C1=CN2C[C@H](c3ccccc3)[NH+]=C2S1	C1=CN2C[C@H](c3ccccc3)N=C2S1	mol2769	C1=CN2CC(c3ccccc3)N=C2S1
3.8	Novartis	1	0	C=CC(=O)N1CCC[C@@H](n2[nH+]c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)[nH+]cnc32)C1,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nc[nH+]c32)C1,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c([NH3+])ncnc32)C1	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	mol2770	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
4.8	Novartis	1	0	C=CC(=O)Nc1cccc(Nc2[nH+]c(Nc3ccc(OCCOC)cc3)ncc2F)c1,C=CC(=O)Nc1cccc([NH2+]c2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,C=CC(=O)Nc1cccc(Nc2nc([NH2+]c3ccc(OCCOC)cc3)ncc2F)c1,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)[nH+]cc2F)c1	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1	mol2771	C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
2.9	Novartis	2	1	C=CC[NH2+]c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)[nH+]c(=O)n2C(C)C	C=CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)[nH+]c(=O)n2C(C)C,C=CC[NH2+]c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C	mol2772	C=CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C
8.2	Novartis	1	0	CC#CCn1c(N2CC[NH2+]CC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21,CC#CCn1c(N2CCNCC2)c(C#N)c2[nH+]cn(CC(=O)c3cccc(OC)c3)c(=O)c21,CC#CCn1c([NH+]2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21	CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21	mol2773	CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21
2.4	Novartis	1	0	CC(=C(C#N)C#N)c1ccc2cc([NH+](C)CCF)ccc2c1	CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1	mol2774	CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
4.31	Novartis	1	0	CC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCCc2ccc(F)cc2-3)CC1,CC(=O)N1CCC(CNc2[nH+]c3c(s2)CCCc2ccc(F)cc2-3)CC1	CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1	mol2775	CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
3.6	Novartis	1	0	CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)[nH+]c4n3CCC3CCC(F)(F)CC3)cc2)CC1,CC(=O)N1CC[NH+](c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1,CC(=O)N1CCN(c2ccc(OCc3cc4c[nH+]c(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1	CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1	mol2776	CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
3.3	Novartis	1	0	CC(=O)N1CCN(c2ccc(OCc3cc4c[nH+]c(C#N)nc4n3CCC3CCCCC3)cc2)CC1,CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)[nH+]c4n3CCC3CCCCC3)cc2)CC1,CC(=O)N1CC[NH+](c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1	CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1	mol2777	CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
5.9	Novartis	1	0	CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CC[NH+](Cc2ccc(F)cc2)C[C@H]1C	CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C	mol2778	CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
3.9	Novartis	1	0	CC(=O)Nc1ccc(Nc2nc[nH+]c3c2c(-c2ccccc2)cn3-c2ccccc2)cc1,CC(=O)Nc1ccc([NH2+]c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1,CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1	CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1	mol2779	CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1
9.7	Novartis	0	-1	CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1	CC(=O)Nc1cccc(Nc2nc([N-]c3ccccc3)n3ncc(C#N)c3n2)c1,CC(=O)Nc1cccc([N-]c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1,CC(=O)[N-]c1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1	mol2780	CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)c1
2.92	Novartis	0	-1	CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O	CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)[O-]	mol2781	CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O
5.2	Novartis	0	-1	CC(=O)n1cc(C2=C(O)CC(C)(C)CC2=O)c2ccccc21	CC(=O)n1cc(C2=C([O-])CC(C)(C)CC2=O)c2ccccc21	mol2782	CC(=O)n1cc(C2=C(O)CC(C)(C)CC2=O)c2ccccc21
4.1	Novartis	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CS2	C[C@@H](C(=O)[O-])c1ccc2c(c1)C(=O)c1ccccc1CS2	mol2783	CC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CS2
4.3	Novartis	0	-1	C[C@@H](C(=O)O)c1ccc2c(c1)Cc1ccccc1-2	C[C@@H](C(=O)[O-])c1ccc2c(c1)Cc1ccccc1-2	mol2784	CC(C(=O)O)c1ccc2c(c1)Cc1ccccc1-2
9.2	Novartis	1	0	CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2c[nH+]c(C#N)nc21,CC(C)(C)Cn1c(CN2C(=O)CC3(CC[NH2+]CC3)C2=O)cc2cnc(C#N)nc21,CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)[nH+]c21	CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21	mol2785	CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21
9.3	Novartis	0	-1	CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21	CC(C)(C)Cn1c(Cc2ccc(NS([NH-])(=O)=O)cc2)cc2cnc(C#N)nc21,CC(C)(C)Cn1c(Cc2ccc([N-]S(N)(=O)=O)cc2)cc2cnc(C#N)nc21	mol2786	CC(C)(C)Cn1c(Cc2ccc(NS(N)(=O)=O)cc2)cc2cnc(C#N)nc21
2.1	Novartis	1	0	CC(C)(C)OC(=O)N1CCC(C(=[OH+])NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1,CC(C)(C)OC(=[OH+])N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1	CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1	mol2787	CC(C)(C)OC(=O)N1CCC(C(=O)NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)CC1
9.7	Novartis	1	0	CC(C)(C)[NH2+]C[C@H](O)c1cc(Cl)c(N)c(Cl)c1,CC(C)(C)NC[C@H](O)c1cc(Cl)c([NH3+])c(Cl)c1	CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	mol2788	CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1
6.865	Novartis	0	-1	CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+](O)cc2)cc1,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1	CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1	mol2789	CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
8.2	Novartis	1	0	CC(C)COC(=O)Nc1ccc(-c2c[nH+]c3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc([NH+]5CCN(C)CC5)cc4)cnn3c2N)cc1,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CC[NH+](C)CC5)cc4)cnn3c2N)cc1,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)c[nH+]n3c2N)cc1,CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2[NH3+])cc1	CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1	mol2790	CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
7.24	Novartis	1	0	CC(C)Cn1c[nH+]c2c(N)nc3ccccc3c21,CC(C)Cn1cnc2c(N)[nH+]c3ccccc3c21,CC(C)Cn1cnc2c([NH3+])nc3ccccc3c21	CC(C)Cn1cnc2c(N)nc3ccccc3c21	mol2791	CC(C)Cn1cnc2c(N)nc3ccccc3c21
3.37	Novartis	1	0	CC(C)[NH+](CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	mol2792	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
3.385	Novartis	1	0	CC(C)[NH+](CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)[O-])c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)[nH+]1,CC(C)[NH+](CCCCOCC(=O)[O-])c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)O)c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)[NH+](CCCCOCC(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1	CC(C)N(CCCCOCC(=O)[O-])c1c[nH+]c(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)[nH+]1,CC(C)[NH+](CCCCOCC(=O)[O-])c1cnc(-c2ccccc2)c(-c2ccccc2)n1,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	mol2793	CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
6.3	Novartis	1	0	CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2[nH+]1,CC(C)Nc1nc([NH2+]c2ccc(C(N)=O)cc2)c2sccc2n1,CC(C)[NH2+]c1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1,CC(C)Nc1nc2ccsc2c(Nc2ccc(C(N)=O)cc2)[nH+]1	CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1	mol2794	CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)c2sccc2n1
10.5	Novartis	1	0	CC(C)Oc1ccc(Cc2ccc(NC3=[NH+]CCN3)cc2)cc1	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1	mol2795	CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1
8.7	Novartis	1	0	CC(C)[NH+](CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1,CC(C)N(CCc1c(-c2ccccc2)[nH+]n2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	mol2796	CC(C)N(CCc1c(-c2ccccc2)nn2ccccc12)Cc1ccc(CCC(=O)N=O)cc1
9.005	Novartis	1	0	CC(C)[NH+](CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	CC(C)N(CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	mol2797	CC(C)N(CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1
8.66	Novartis	1	0	CC(C)[NH+](CCc1c[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1	mol2798	CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCC(=O)N=O)cc1
6.9	Novartis	1	0	C[C@@H](NC(=O)c1ccccc1/[NH+]=C/c1c(O)ccc2ccccc12)c1ccccc1	C[C@@H](NC(=O)c1ccccc1/[NH+]=C/c1c([O-])ccc2ccccc12)c1ccccc1,C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1	mol2799	CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
10.2	Novartis	0	-1	C[C@H](c1cc2ccccc2s1)N(O)C(N)=O	C[C@H](c1cc2ccccc2s1)N([O-])C(N)=O	mol2800	CC(c1cc2ccccc2s1)N(O)C(N)=O
4.26	Novartis	0	-1	CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1	CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)[O-])cc1)c1ccccc1	mol2801	CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
3.4	Novartis	1	0	C[C@H]1CCCN(C(=O)c2ccc([NH2+]c3ccc(Cl)cc3)nc2)C1,C[C@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)[nH+]c2)C1	C[C@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)C1	mol2802	CC1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)C1
5.3	Novartis	1	0	CC[C@H]1CCCCN1C(=O)c1c[nH+]c(Nc2ccc(C)nc2)c(Cl)c1,CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)[nH+]c2)c(Cl)c1,CC[C@H]1CCCCN1C(=O)c1cnc([NH2+]c2ccc(C)nc2)c(Cl)c1	CC[C@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1	mol2804	CCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
3.69	Novartis	1	0	CCCCC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCOc2ccc(F)cc2-3)CC1,CCCCC(=O)N1CCC(CNc2[nH+]c3c(s2)CCOc2ccc(F)cc2-3)CC1	CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1	mol2805	CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
8.52	Novartis	1	0	CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	mol2806	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
3.37	Novartis	0	-1	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)[O-])c3C[C@H]2C[C@H]1O	mol2807	CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
4.2	Novartis	1	0	CCN(CC)c1[nH+]cnc2c1cnn2C,CCN(CC)c1ncnc2c1c[nH+]n2C,CCN(CC)c1nc[nH+]c2c1cnn2C,CC[NH+](CC)c1ncnc2c1cnn2C	CCN(CC)c1ncnc2c1cnn2C	mol2808	CCN(CC)c1ncnc2c1cnn2C
5.8	Novartis	1	0	CC[NH+](Cc1ccccc1)c1ccccc1	CCN(Cc1ccccc1)c1ccccc1	mol2809	CCN(Cc1ccccc1)c1ccccc1
3.0	Novartis	0	-1	CC[NH+]1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C,CCN1c2ccc(C#N)cc2[NH+]=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C,CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C	CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C	mol2810	CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
5.4	Novartis	1	0	CCNC(=O)OC1CCN(c2[nH+]ncc3cc(OC)c(OC)cc23)CC1,CCNC(=O)OC1CC[NH+](c2nncc3cc(OC)c(OC)cc23)CC1,CCNC(=O)OC1CCN(c2n[nH+]cc3cc(OC)c(OC)cc23)CC1	CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1	mol2811	CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1
8.5	Novartis	1	0	CCOC(=O)N1CCC(C)(CN2CCC3(CC2)C[NH+](S(C)(=O)=O)c2ncccc23)CC1,CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2[nH+]cccc23)CC1,CCOC(=O)N1CCC(C)(C[NH+]2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1	CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1	mol2812	CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(S(C)(=O)=O)c2ncccc23)CC1
10.6	Novartis	0	-1	CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C	CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)[N-]C)c(=O)c2c1C	mol2813	CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
3.7	Novartis	1	0	CCOCC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCOc2ccc(F)cc2-3)CC1,CCOCC(=O)N1CCC(CNc2[nH+]c3c(s2)CCOc2ccc(F)cc2-3)CC1	CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1	mol2814	CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
7.9	Novartis	0	-1	CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1	CCS(=O)(=O)c1ccc(CC(=O)[N-]c2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1,CCS(=O)(=O)c1ccc([CH-]C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1	mol2816	CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
9.2	Novartis	0	-1	CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1	CC[C@H](C(=O)N[O-])[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1	mol2817	CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1
10.6	Novartis	0	-1	CCc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1	CCc1cc(Br)ccc1S(=O)(=O)[N-]Cc1ccccc1	mol2818	CCc1cc(Br)ccc1S(=O)(=O)NCc1ccccc1
4.8	Novartis	1	0	CCc1ccc(-c2cn3c([nH+]2)SCC3)cc1	CCc1ccc(-c2cn3c(n2)SCC3)cc1	mol2819	CCc1ccc(-c2cn3c(n2)SCC3)cc1
6.8	Novartis	1	0	CCc1ccc(-c2cnc(C)nc2[NH2+]C2CCCC2)cc1,CCc1ccc(-c2cnc(C)[nH+]c2NC2CCCC2)cc1,CCc1ccc(-c2c[nH+]c(C)nc2NC2CCCC2)cc1	CCc1ccc(-c2cnc(C)nc2NC2CCCC2)cc1	mol2820	CCc1ccc(-c2cnc(C)nc2NC2CCCC2)cc1
5.8	Novartis	0	-1	CCc1ccc(/C=C2/SC(=S)NC2=O)cc1	CCc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1	mol2821	CCc1ccc(/C=C2/SC(=S)NC2=O)cc1
3.9	Novartis	1	0	CCc1ccccc1N(CC)C(=O)C1CCN(c2[nH+]cnc3c2nc2n3CCCCC2)CC1,CCc1ccccc1N(CC)C(=O)C1CCN(c2nc[nH+]c3c2nc2n3CCCCC2)CC1,CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2[nH+]c2n3CCCCC2)CC1,CCc1ccccc1N(CC)C(=O)C1CC[NH+](c2ncnc3c2nc2n3CCCCC2)CC1	CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1	mol2822	CCc1ccccc1N(CC)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
4.3	Novartis	1	0	CCc1ncnc([NH2+][C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br,CCc1nc[nH+]c(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br,CCc1[nH+]cnc(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br	CCc1ncnc(N[C@@H](CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br	mol2823	CCc1ncnc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br
8.3	Novartis	-1	-2	CN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[n-]c2cc1C(F)(F)F,CN(CCO)c1cc2c(=O)n([N-]S(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F	CN(CCO)c1cc2c(=O)n([N-]S(C)(=O)=O)c(=O)[n-]c2cc1C(F)(F)F	mol2824	CN(CCO)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
8.4	Novartis	0	-1	CN(n1c(=O)[nH]c2cc(Cl)ccc2c1=O)S(C)(=O)=O	CN(n1c(=O)[n-]c2cc(Cl)ccc2c1=O)S(C)(=O)=O	mol2825	CN(n1c(=O)[nH]c2cc(Cl)ccc2c1=O)S(C)(=O)=O
6.2	Novartis	1	0	CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[NH+]4CCOCC4)cc1c32	CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32	mol2826	CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32
9.01	Novartis	0	-1	CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C	CN1C(=O)N(C[C@H](C(=O)N[O-])[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C	mol2827	CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
3.4	Novartis	0	-1	C[NH+]1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C,CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C,CN1c2ccc(C#N)cc2[NH+]=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C	CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C	mol2828	CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
3.5	Novartis	0	-1	CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,C[NH+]1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C,CN1c2ccc(C#N)cc2[NH+]=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C	CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C	mol2829	CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
9.2	Novartis	1	0	CNC(=O)c1c(OC2CC(C)(C)NC(C)(C)C2)nc(C#N)[nH+]c1NCC1CCC2(CCC2)CC1,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)[nH+]c1OC1CC(C)(C)NC(C)(C)C1,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)[NH2+]C(C)(C)C1,CNC(=O)c1c([NH2+]CC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1	mol2830	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1
10.7	Novartis	1	0	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)[nH+]c1OCC1CCN(C)CC1,CNC(=O)c1c([NH2+]CC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1,CNC(=O)c1c(OCC2CCN(C)CC2)nc(C#N)[nH+]c1NCC1CCC2(CCC2)CC1,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CC[NH+](C)CC1	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1	mol2831	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(C)CC1
10.2	Novartis	1	0	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)[nH+]c1OCCC1CCN(C)CC1,CNC(=O)c1c([NH2+]CC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1,CNC(=O)c1c(OCCC2CCN(C)CC2)nc(C#N)[nH+]c1NCC1CCC2(CCC2)CC1,CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CC[NH+](C)CC1	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1	mol2832	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1
8.6	Novartis	1	0	CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)[nH+]c1,CNC(=O)c1ccc(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)nc1	CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1	mol2833	CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1
4.266667	Novartis	1	0	CNC(=O)c1ccccc1Nc1nc(Nc2ccc([NH+]3CCOCC3)cc2OC)ncc1Cl,CNC(=O)c1ccccc1Nc1nc([NH2+]c2ccc(N3CCOCC3)cc2OC)ncc1Cl,CNC(=O)c1ccccc1[NH2+]c1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,CNC(=O)c1ccccc1Nc1[nH+]c(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)[nH+]cc1Cl	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl	mol2834	CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
7.6	Novartis	0	-1	CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N	CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(F)c3C)c2)cnc1N	mol2835	CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
4.25	Novartis	1	0	C[NH2+]c1nc2ccccc2n(C)c1=O,CNc1[nH+]c2ccccc2n(C)c1=O	CNc1nc2ccccc2n(C)c1=O	mol2836	CNc1nc2ccccc2n(C)c1=O
2.9	Novartis	0	-1	COC(=O)/C=C/C(=O)O	COC(=O)/C=C/C(=O)[O-]	mol2837	COC(=O)/C=C/C(=O)O
6.0	Novartis	1	0	COC(=O)Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C,COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)[nH+]c2c1c(=O)n(C)c(=O)n2C	COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	mol2838	COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
4.8	Novartis	1	0	COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)[nH+]5)CC4)C3=O)c2c1,COC(=O)c1ccc2[nH]cc(CN3CCCC4(CC[NH+](c5nc(C)cc(C)n5)CC4)C3=O)c2c1	COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1	mol2839	COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
4.2	Novartis	1	0	COCc1[nH+]c2ccccc2n1Cc1ccc(C(C)(C)C)cc1	COCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1	mol2840	COCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1
8.2	Novartis	1	0	COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc23)CC1,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2[nH+]oc3cc(F)ccc23)CC1	COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1	mol2841	COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
8.25	Novartis	1	0	COc1cc([C@@H](C)O)ccc1OCCCN1CCC(c2[nH+]oc3cc(F)ccc23)CC1,COc1cc([C@@H](C)O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc23)CC1	COc1cc([C@@H](C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1	mol2842	COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
7.17	Novartis	1	0	COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)ccc1OCC(C)C,COc1cc(C[NH+](CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C,COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)ccc1OCC(C)C	COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C	mol2843	COc1cc(CN(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(CN3CCN(C)CC3)cc2)ccc1OCC(C)C
4.0	Novartis	0	-1	COc1cc(Nc2ccccc2C(=O)O)cc(OC)c1,COc1cc([NH2+]c2ccccc2C(=O)[O-])cc(OC)c1	COc1cc(Nc2ccccc2C(=O)[O-])cc(OC)c1	mol2844	COc1cc(Nc2ccccc2C(=O)O)cc(OC)c1
8.9	Novartis	1	0	COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3[nH+]1)CC2,COc1cc2c(cc1OC)C[NH+](c1cc(N)c3cc(OC)c(OC)cc3n1)CC2,COc1cc2c(cc1OC)CN(c1cc([NH3+])c3cc(OC)c(OC)cc3n1)CC2	COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2	mol2845	COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2
6.07	Novartis	1	0	COc1ccc(-c2c(C)nc3c(-c4ccccn4)c[nH+]n3c2N)cc1,COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2[NH3+])cc1,COc1ccc(-c2c(C)[nH+]c3c(-c4ccccn4)cnn3c2N)cc1,COc1ccc(-c2c(C)nc3c(-c4cccc[nH+]4)cnn3c2N)cc1	COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1	mol2846	COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1
9.1	Novartis	1	0	COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CC[C@@H](C[NH+](C)C)C4)cc2)cc1	COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CC[C@@H](CN(C)C)C4)cc2)cc1	mol2847	COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
4.4	Novartis	1	0	COc1ccc(-c2cnc3c(-c4cccc5ncccc45)c[nH+]n3c2)cc1,COc1ccc(-c2c[nH+]c3c(-c4cccc5ncccc45)cnn3c2)cc1,COc1ccc(-c2cnc3c(-c4cccc5[nH+]cccc45)cnn3c2)cc1	COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1	mol2848	COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
5.2	Novartis	1	0	COc1ccc(-c2nc([NH2+]c3ccc(F)cc3F)c3ccccc3n2)cc1OC,COc1ccc(-c2nc3ccccc3c(Nc3ccc(F)cc3F)[nH+]2)cc1OC,COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3[nH+]2)cc1OC	COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3n2)cc1OC	mol2849	COc1ccc(-c2nc(Nc3ccc(F)cc3F)c3ccccc3n2)cc1OC
5.3	Novartis	1	0	COc1ccc(/C=C/C(=O)N2CC[NH+](c3ccccn3)CC2)cc1,COc1ccc(/C=C/C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1	COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1	mol2850	COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
7.5	Novartis	0	-1	COc1ccc(Br)c(C=O)c1O	COc1ccc(Br)c(C=O)c1[O-]	mol2851	COc1ccc(Br)c(C=O)c1O
8.1	Novartis	1	0	COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc([NH2+]c2ccc(F)cc2F)cc1,COc1ccc(C#CC(C)(C)[NH3+])cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1	COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1	mol2852	COc1ccc(C#CC(C)(C)N)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
4.1	Novartis	0	-1	COc1ccc(C2=C(O)c3ccccc3C2=O)cc1	COc1ccc(C2=C([O-])c3ccccc3C2=O)cc1	mol2853	COc1ccc(C2=C(O)c3ccccc3C2=O)cc1
10.91	Novartis	-2	-3	COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1	COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(C[N-]C(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(CNC(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H]([N-]C(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1,COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)[CH-]c2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1,COc1ccc(C[N-]C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)[N-]C(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c([O-])c1	mol2854	COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
5.0	Novartis	1	0	COc1ccc(CNC(=O)c2c(C)[nH+]c3ccccn23)cc1	COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1	mol2855	COc1ccc(CNC(=O)c2c(C)nc3ccccn23)cc1
4.9	Novartis	1	0	COc1ccc([NH3+])c2ccccc12	COc1ccc(N)c2ccccc12	mol2856	COc1ccc(N)c2ccccc12
9.4	Novartis	0	-1	COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12	COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)([O-])CC3)nc12,COc1ccc(N2CCOCC2)c2sc([N-]C(=O)N3CCC(C)(O)CC3)nc12	mol2857	COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
6.37	Novartis	1	0	COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)[nH+]4)cc(C)nc32)c(C)c1,COc1ccc([NH+]2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1,COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)[nH+]c32)c(C)c1	COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1	mol2858	COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
8.3	Novartis	0	-1	COc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1OC	COc1ccc([N-]S(=O)(=O)c2ccc(-n3cccn3)cc2)cc1OC	mol2859	COc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1OC
6.5	Novartis	1	0	COc1ccc(Nc2ccc3ccccc3[nH+]2)cc1,COc1ccc([NH2+]c2ccc3ccccc3n2)cc1	COc1ccc(Nc2ccc3ccccc3n2)cc1	mol2860	COc1ccc(Nc2ccc3ccccc3n2)cc1
7.1	Novartis	1	0	COc1ccc(OC)c(C[NH2+]c2ccc3nc(N)nc(N)c3c2Cl)c1,COc1ccc(OC)c(CNc2ccc3nc(N)nc([NH3+])c3c2Cl)c1,COc1ccc(OC)c(CNc2ccc3nc([NH3+])nc(N)c3c2Cl)c1,COc1ccc(OC)c(CNc2ccc3nc(N)[nH+]c(N)c3c2Cl)c1,COc1ccc(OC)c(CNc2ccc3[nH+]c(N)nc(N)c3c2Cl)c1	COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1	mol2861	COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1
7.32	Novartis	1	0	COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CC[NH+](Cc4ccc(F)cc4)CC3)CC2)c1,COc1ccc(OC)c(S(=O)(=O)N2CCC(C[NH+]3CCN(Cc4ccc(F)cc4)CC3)CC2)c1,COc1ccc(OC)c(S(=O)(=O)[NH+]2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1	COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1	mol2862	COc1ccc(OC)c(S(=O)(=O)N2CCC(CN3CCN(Cc4ccc(F)cc4)CC3)CC2)c1
6.25	Novartis	1	0	COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCC[NH+]1C	COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCCN1C	mol2863	COc1ccc(SC)c2c1C[C@@H]1[C@@H](C2)OCCN1C
5.6	Novartis	1	0	COc1ccc(SCCc2cc[nH+]cc2)cc1	COc1ccc(SCCc2ccncc2)cc1	mol2864	COc1ccc(SCCc2ccncc2)cc1
4.65	Novartis	1	0	COc1ccc2[nH]cc(CN3CCCC4(CC[NH+](c5nc(C)cc(C)n5)CC4)C3=O)c2c1,COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)[nH+]5)CC4)C3=O)c2c1	COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1	mol2865	COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
8.3	Novartis	1	0	COc1ccc2c(c1)CN(C(=O)CC[NH+]1CCC(Cc3ccccc3)CC1)CCS2	COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2	mol2866	COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2
7.5	Novartis	1	0	COc1ccc2c(c1)C[NH+](C)CCS2	COc1ccc2c(c1)CN(C)CCS2	mol2867	COc1ccc2c(c1)CN(C)CCS2
3.8	Novartis	1	0	COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2[nH+]1,COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1,COc1ccc2nccc(-n3cc4c([nH+]3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1	COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1	mol2868	COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1
9.4	Novartis	1	0	COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=[NH+]3)c2)c1	COc1cccc(-c2cccc(CC[C@@]3(C)CC(=O)N(C)C(N)=N3)c2)c1	mol2869	COc1cccc(-c2cccc(CCC3(C)CC(=O)N(C)C(N)=N3)c2)c1
5.3	Novartis	1	0	COc1cccc(-c2c[nH+]c(N)c(-c3ccc(C(N)=O)cc3)c2)c1,COc1cccc(-c2cnc([NH3+])c(-c3ccc(C(N)=O)cc3)c2)c1	COc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1	mol2870	COc1cccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)c1
8.4	Novartis	0	-1	COc1cccc(-c2n[nH+]c3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1[O-],COc1cccc(-c2[nH+]nc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1[O-],COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O	COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1[O-]	mol2871	COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O
8.2	Novartis	1	0	COc1cccc(C(=O)Cn2c[nH+]c3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1,COc1cccc(C(=O)Cn2cnc3c(C#N)c([NH+]4CCNCC4)n(CC=C(C)C)c3c2=O)c1,COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CC[NH2+]CC4)n(CC=C(C)C)c3c2=O)c1	COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1	mol2872	COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1
3.41	Novartis	0	-1	COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1	COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	mol2873	COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
5.522	Novartis	1	0	COc1cccc2[nH]cc(-c3ccnc(N)[nH+]3)c12,COc1cccc2[nH]cc(-c3cc[nH+]c(N)n3)c12,COc1cccc2[nH]cc(-c3ccnc([NH3+])n3)c12	COc1cccc2[nH]cc(-c3ccnc(N)n3)c12	mol2874	COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
8.65	Novartis	0	-1	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	COc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)CN(C)C(=O)N2	mol2875	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
5.283333	Novartis	1	0	COc1ccnc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)[nH+]1,COc1cc[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	mol2876	COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
8.6	Novartis	-1	-2	CS(=O)(=O)Nn1c(=O)[n-]c2cc(C(F)(F)F)c(N)cc2c1=O,CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O	CS(=O)(=O)[N-]n1c(=O)[n-]c2cc(C(F)(F)F)c(N)cc2c1=O	mol2877	CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N)cc2c1=O
8.4	Novartis	-1	-2	CS(=O)(=O)Nn1c(=O)[n-]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O,CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O	CS(=O)(=O)[N-]n1c(=O)[n-]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O	mol2878	CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCCOCC3)cc2c1=O
8.35	Novartis	-1	-2	CS(=O)(=O)Nn1c(=O)[n-]c2cc(C(F)(F)F)c(N3CCOCC3)cc2c1=O,CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2c1=O	CS(=O)(=O)[N-]n1c(=O)[n-]c2cc(C(F)(F)F)c(N3CCOCC3)cc2c1=O	mol2879	CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2c1=O
8.35	Novartis	-1	-2	CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(F)(F)F)ccc2c1=O,CS(=O)(=O)Nn1c(=O)[n-]c2cc(C(F)(F)F)ccc2c1=O	CS(=O)(=O)[N-]n1c(=O)[n-]c2cc(C(F)(F)F)ccc2c1=O	mol2880	CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)ccc2c1=O
4.9	Novartis	1	0	CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1,CS(=O)(=O)c1ccc(-c2cnc([NH3+])c(-c3ccc(C(F)(F)F)cc3)c2)cc1	CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1	mol2881	CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1
4.8	Novartis	1	0	CS(=O)(=O)c1ccc(-c2c[nH+]c(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1,CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)[nH+]c3)c2)cc1,CS(=O)(=O)c1ccc(-c2cnc([NH3+])c(-c3ccc(C(F)(F)F)nc3)c2)cc1	CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1	mol2882	CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1
7.31	Novartis	0	-1	CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1	CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[n-]2)COCC3)cc1	mol2883	CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1
3.84	Novartis	1	0	CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cccc[nH+]3)c2)c(Cl)c1	CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1	mol2884	CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
7.7	Novartis	1	0	C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc([NH+](C)S(C)(=O)=O)c1)c1ccc(F)cc1	C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1	mol2885	C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
10.4	Novartis	0	-1	C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O	C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N([O-])C(N)=O	mol2886	C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
9.1	Novartis	1	0	C[NH+](C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1	CN(C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1	mol2887	CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
8.4	Novartis	1	0	C[NH+](C)CCSc1nc2ccccc2cc1-c1ccccc1,CN(C)CCSc1[nH+]c2ccccc2cc1-c1ccccc1	CN(C)CCSc1nc2ccccc2cc1-c1ccccc1	mol2888	CN(C)CCSc1nc2ccccc2cc1-c1ccccc1
7.8	Novartis	1	0	C[NH+](CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21,CN(CCC(=O)N1CC[NH+](c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21	CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21	mol2889	CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21
7.9	Novartis	1	0	CN(CCC(=O)N1CC[NH+](c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21,C[NH+](CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21	CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21	mol2890	CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
8.59	Novartis	1	0	Cc1[nH]c2ccccc2c1[C@H]1CC[NH+](Cc2ccc(CCC(=O)N=O)cc2)C1	Cc1[nH]c2ccccc2c1[C@H]1CCN(Cc2ccc(CCC(=O)N=O)cc2)C1	mol2891	Cc1[nH]c2ccccc2c1C1CCN(Cc2ccc(CCC(=O)N=O)cc2)C1
7.955	Novartis	1	0	Cc1[nH]c2ccccc2c1CC[NH+]1CCc2cc(CCC(=O)N=O)ccc2C1	Cc1[nH]c2ccccc2c1CCN1CCc2cc(CCC(=O)N=O)ccc2C1	mol2892	Cc1[nH]c2ccccc2c1CCN1CCc2cc(CCC(=O)N=O)ccc2C1
8.6	Novartis	1	0	Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(CCC(=O)N=O)cc1	Cc1[nH]c2ccccc2c1CCNCc1ccc(CCC(=O)N=O)cc1	mol2893	Cc1[nH]c2ccccc2c1CCNCc1ccc(CCC(=O)N=O)cc1
7.74	Novartis	0	-1	Cc1c(-c2ccccc2)c(=O)oc2cc(O)ccc12	Cc1c(-c2ccccc2)c(=O)oc2cc([O-])ccc12	mol2894	Cc1c(-c2ccccc2)c(=O)oc2cc(O)ccc12
3.86	Novartis	0	-1	Cc1c(CC(=O)[O-])c2ccc[nH+]c2n1S(=O)(=O)c1ccc(Cl)cc1,Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1	Cc1c(CC(=O)[O-])c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1	mol2895	Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
9.0	Novartis	1	0	Cc1cc(C(=O)C[NH+]2CCCC2)c(C)n1-c1ccc(F)cc1	Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1	mol2896	Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1
8.5	Novartis	1	0	Cc1cc(C)c2cc(C(=O)NC3CC[NH+](C)CC3)[nH]c2c1	Cc1cc(C)c2cc(C(=O)NC3CCN(C)CC3)[nH]c2c1	mol2897	Cc1cc(C)c2cc(C(=O)NC3CCN(C)CC3)[nH]c2c1
4.4	Novartis	1	0	Cc1cc(C)[nH+]c(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1,Cc1cc(C)nc([NH+]2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1	mol2898	Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
4.94	Novartis	1	0	Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	mol2899	Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
4.8	Novartis	1	0	Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1,Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4[nH+]c(C)no4)C3=O)CC2)n1,Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1,Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)[nH+]o4)C3=O)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1	mol2900	Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1
4.7	Novartis	1	0	Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1,Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1	mol2901	Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
4.75	Novartis	1	0	Cc1cc(C)nc(N2CCC3(CCCN(Cc4[nH+]n(C)cc4-c4ccccc4)C3=O)CC2)n1,Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1,Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1	mol2902	Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
4.7	Novartis	1	0	Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1,Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1,Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)[nH+]c4-c4ccccc4)C3=O)CC2)n1,Cc1cc(C)nc(N2CCC3(CCCN(Cc4[nH+]n(C)nc4-c4ccccc4)C3=O)CC2)n1	Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1	mol2903	Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1
7.9	Novartis	1	0	Cc1cc([NH3+])nc2ccccc12,Cc1cc(N)[nH+]c2ccccc12	Cc1cc(N)nc2ccccc12	mol2904	Cc1cc(N)nc2ccccc12
9.43	Novartis	1	0	Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)[nH+]1,Cc1cc([NH+]2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1	Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1	mol2905	Cc1cc(N2CCCC2)cc(/C=C/c2cccc(C(F)(F)F)c2)n1
9.46	Novartis	0	-1	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S([NH-])(=O)=O)cc2)cc1	mol2906	Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
8.3	Novartis	1	0	Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[NH+](C)C4CCOCC4)cc2)CCC3)cc1	Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1	mol2907	Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
4.63	Novartis	1	0	Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c[nH+]1,Cc1ccc(-c2[nH+]cc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1	Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1	mol2908	Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
3.4	Novartis	1	0	Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4[nH+]2)CC3)c1,Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2c[nH+]c4ccccc4n2)CC3)c1,Cc1ccc(C)c(CN2C(=O)CCCC23CC[NH+](c2cnc4ccccc4n2)CC3)c1	Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1	mol2909	Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
2.3	Novartis	0	-1	Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1	Cc1ccc(C)n1-c1ccc(C(=O)O)c([O-])c1,Cc1ccc(C)n1-c1ccc(C(=O)[O-])c(O)c1	mol2910	Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
3.35	Novartis	0	-1	Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)O	Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)[O-]	mol2911	Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)O
3.5	Novartis	0	-1	Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1	Cc1ccc(C)n1-c1ccc(SCC(=O)[O-])cc1	mol2912	Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
3.6	Novartis	1	0	Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2[nH+]cn(C)c(=O)c2c1,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1[NH2+]c1ccc2ncn(C)c(=O)c2c1	Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1	mol2913	Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
3.9	Novartis	1	0	Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nc(-c2cccnc2)cc[nH+]1,Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)[nH+]1,Cc1ccc(NC(=O)c2ccccc2)cc1[NH2+]c1nccc(-c2cccnc2)n1,Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[nH+]c2)n1	Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1	mol2914	Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
4.2	Novartis	1	0	Cc1ccc([NH2+]c2c(F)cccc2Cl)c(CC(=O)O)c1	Cc1ccc([NH2+]c2c(F)cccc2Cl)c(CC(=O)[O-])c1,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1	mol2915	Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
5.2	Novartis	1	0	Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)c[nH+]1,Cc1ccc([NH2+]c2ncc(C(=O)N3CCCCC3)cc2Cl)cn1,Cc1ccc(Nc2[nH+]cc(C(=O)N3CCCCC3)cc2Cl)cn1	Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1	mol2916	Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1
2.7	Novartis	1	0	Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)[nH+]c1	Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1	mol2917	Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1
3.8	Novartis	0	-1	Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C	Cc1ccc2c(=O)c3cccc(CC(=O)[O-])c3oc2c1C	mol2918	Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
9.8	Novartis	0	-1	Cc1ccc2c(c1)C(=O)C(=O)N2	Cc1ccc2c(c1)C(=O)C(=O)[N-]2	mol2919	Cc1ccc2c(c1)C(=O)C(=O)N2
10.29	AttenGpKa training set	0	-1	Cc1ccc2c(c1)C(=O)C(=O)N2	Cc1ccc2c(c1)C(=O)C(=O)[N-]2	mol2919	Cc1ccc2c(c1)C(=O)C(=O)N2
7.6	Novartis	1	0	Cc1ccc2nc([NH3+])ccc2c1,Cc1ccc2[nH+]c(N)ccc2c1	Cc1ccc2nc(N)ccc2c1	mol2920	Cc1ccc2nc(N)ccc2c1
8.35	Novartis	1	0	Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3ccccc3)CC2)CC1,Cc1cccc(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1	Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1	mol2921	Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
4.2	Novartis	1	0	Cc1cc[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)[nH+]1,Cc1ccnc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1	mol2922	Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
8.6	Novartis	1	0	Cc1csc2ccc3[nH]c4c(c3c12)C[NH+](C)CC4	Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4	mol2923	Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4
3.9	Novartis	1	0	Cc1csc2nc[nH+]c(NCCc3ccc(Cl)cc3)c12,Cc1csc2ncnc([NH2+]CCc3ccc(Cl)cc3)c12,Cc1csc2[nH+]cnc(NCCc3ccc(Cl)cc3)c12	Cc1csc2ncnc(NCCc3ccc(Cl)cc3)c12	mol2924	Cc1csc2ncnc(NCCc3ccc(Cl)cc3)c12
4.0	Novartis	0	-1	Cc1[nH+]c(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-],Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O	Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)[O-]	mol2925	Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
5.2	Novartis	0	-1	Cc1[nH+]c(-n2ccc([O-])cc2=O)sc1C(=O)NCc1ccccc1,Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccccc1	Cc1nc(-n2ccc([O-])cc2=O)sc1C(=O)NCc1ccccc1	mol2926	Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1ccccc1
4.35	Novartis	1	0	Cc1nc(C#Cc2cc[nH+]c(Cl)c2)c(C)n1-c1ccc(F)cc1,Cc1[nH+]c(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1	Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1	mol2927	Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
4.45	Novartis	0	-1	Cc1nc(C(=O)O)ccc1N(C)Cc1cccc(Cl)c1,Cc1nc(C(=O)[O-])ccc1[NH+](C)Cc1cccc(Cl)c1,Cc1[nH+]c(C(=O)[O-])ccc1N(C)Cc1cccc(Cl)c1	Cc1nc(C(=O)[O-])ccc1N(C)Cc1cccc(Cl)c1	mol2928	Cc1nc(C(=O)O)ccc1N(C)Cc1cccc(Cl)c1
5.0	Novartis	1	0	Cc1[nH+]c(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1,Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1ccc[nH+]c1	Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1	mol2929	Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1
4.28	Novartis	1	0	Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccc[nH+]1,Cc1[nH+]c(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1	Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1	mol2930	Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1
9.0	Novartis	1	0	Cc1[nH+]c2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CC[NH+](C3CCC3)CC2)cc1	Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1	mol2931	Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
4.7	Novartis	1	0	Cc1[nH+]c2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1	Cc1nc2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1	mol2932	Cc1nc2ccccn2c1C(=O)NCc1ccc(-c2ccccc2)cc1
5.1	Novartis	1	0	Cc1[nH+]c2ccccn2c1C(=O)NCc1ccc(Cl)cc1	Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1	mol2933	Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1
8.5	Novartis	1	0	Cc1[nH+]c[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1,Cc1nc[n+](O)c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1,Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC([NH+](c3ccccc3)c3ccccc3)CC2)CC1,Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1	Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1	mol2934	Cc1nc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CC1
6.0	Novartis	1	0	Cc1nc(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1,Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)[nH+]1,Cc1ncc(-c2ccc(C(F)(F)F)cc2)c([NH2+][C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)n1	Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)n1	mol2935	Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2C3CC4CC(C3)CC2C4)n1
6.0	Novartis	1	0	Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)[nH+]1,Cc1ncc(-c2ccc(C(F)(F)F)cc2)c([NH2+]C2CCCCCC2)n1,Cc1nc(NC2CCCCCC2)c(-c2ccc(C(F)(F)F)cc2)c[nH+]1	Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1	mol2936	Cc1ncc(-c2ccc(C(F)(F)F)cc2)c(NC2CCCCCC2)n1
4.18	Novartis	1	0	Cc1ncccc1Oc1nc[nH+]c(OC2CCN(C(=O)OC(C)C)CC2)c1C,Cc1ncccc1Oc1[nH+]cnc(OC2CCN(C(=O)OC(C)C)CC2)c1C,Cc1[nH+]cccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C	mol2937	Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
8.9	Novartis	1	0	Clc1ccc(-c2ccc(-c3cc[nH+]c(N4CCNCC4)n3)s2)cc1,Clc1ccc(-c2ccc(-c3ccnc([NH+]4CCNCC4)n3)s2)cc1,Clc1ccc(-c2ccc(-c3ccnc(N4CC[NH2+]CC4)n3)s2)cc1,Clc1ccc(-c2ccc(-c3ccnc(N4CCNCC4)[nH+]3)s2)cc1	Clc1ccc(-c2ccc(-c3ccnc(N4CCNCC4)n3)s2)cc1	mol2939	Clc1ccc(-c2ccc(-c3ccnc(N4CCNCC4)n3)s2)cc1
3.87	Novartis	0	-1	Clc1ccc(OCc2nn[nH]n2)c(C2CCCCC2)c1	Clc1ccc(OCc2nn[n-]n2)c(C2CCCCC2)c1	mol2940	Clc1ccc(OCc2nn[nH]n2)c(C2CCCCC2)c1
7.2	Novartis	1	0	Clc1ccc2c(c1)[NH+]=C(N1CCCCC1)c1ccccc1N2,Clc1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1[NH2+]2	Clc1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1N2	mol2941	Clc1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1N2
8.375	Novartis	1	0	Cn1c(-c2ccc(C[NH+](C)C)cc2)cc2onc(-c3ccccc3)c2c1=O,CN(C)Cc1ccc(-c2cc3o[nH+]c(-c4ccccc4)c3c(=O)n2C)cc1	CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1	mol2942	CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
6.8	Novartis	0	-1	Cn1c(=O)n(NS(C)(=O)=O)c(=O)c2ccc(Cl)cc21	Cn1c(=O)n([N-]S(C)(=O)=O)c(=O)c2ccc(Cl)cc21	mol2943	Cn1c(=O)n(NS(C)(=O)=O)c(=O)c2ccc(Cl)cc21
5.2	Novartis	1	0	Cn1c([NH3+])nc2ccccc2c1=O,Cn1c(N)[nH+]c2ccccc2c1=O	Cn1c(N)nc2ccccc2c1=O	mol2944	Cn1c(N)nc2ccccc2c1=O
6.5	Novartis	0	-1	Cn1cc(C(=O)O)c(=O)c2ccccc21	Cn1cc(C(=O)[O-])c(=O)c2ccccc21	mol2945	Cn1cc(C(=O)O)c(=O)c2ccccc21
9.5	Novartis	1	0	Fc1ccc([C@H]2CC[NH2+]C[C@@H]2COc2ccc3c(c2)OCO3)cc1	Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1	mol2946	Fc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1
5.3	Novartis	1	0	Fc1ccc2c(/C=C/c3ccc[nH+]c3)c[nH]c2c1	Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1	mol2947	Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
4.94	Novartis	0	-1	Fc1ccc2c(/C=C/c3nn[nH]n3)c[nH]c2c1	Fc1ccc2c(/C=C/c3nn[n-]n3)c[nH]c2c1,Fc1ccc2c(/C=C/c3nn[nH]n3)c[n-]c2c1	mol2948	Fc1ccc2c(/C=C/c3nn[nH]n3)c[nH]c2c1
4.1	Novartis	1	0	Fc1cccc(-c2c[nH]c3[nH+]cccc23)c1	Fc1cccc(-c2c[nH]c3ncccc23)c1	mol2949	Fc1cccc(-c2c[nH]c3ncccc23)c1
10.2	Novartis	1	0	Fc1ccccc1C1=Cc2ccccc2C2=[NH+]CCN12	Fc1ccccc1C1=Cc2ccccc2C2=NCCN12	mol2950	Fc1ccccc1C1=Cc2ccccc2C2=NCCN12
3.7	Novartis	0	-1	Ic1cccc(-c2nn[nH]n2)c1	Ic1cccc(-c2nn[n-]n2)c1	mol2951	Ic1cccc(-c2nn[nH]n2)c1
3.7	Novartis	0	-1	N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O	N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[n-]c1=O	mol2952	N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
4.5	Novartis	0	-1	N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O	N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[n-]c1=O	mol2953	N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O
7.0	Novartis	1	0	N#Cc1cc(CN2CCC([NH2+]c3ncnc4sc(Cl)cc34)CC2)ccc1F,N#Cc1cc(CN2CCC(Nc3nc[nH+]c4sc(Cl)cc34)CC2)ccc1F,N#Cc1cc(CN2CCC(Nc3[nH+]cnc4sc(Cl)cc34)CC2)ccc1F,N#Cc1cc(C[NH+]2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F	N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F	mol2954	N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F
5.3	Novartis	1	0	N#Cc1ccc2[nH]cc(-c3cc[nH+]c(N)n3)c2c1,N#Cc1ccc2[nH]cc(-c3ccnc([NH3+])n3)c2c1,N#Cc1ccc2[nH]cc(-c3ccnc(N)[nH+]3)c2c1	N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1	mol2955	N#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
4.6	Novartis	1	0	N#Cc1ccc2ccn(-c3ccnc(N)[nH+]3)c2c1,N#Cc1ccc2ccn(-c3ccnc([NH3+])n3)c2c1,N#Cc1ccc2ccn(-c3cc[nH+]c(N)n3)c2c1	N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1	mol2956	N#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1
3.9	Novartis	0	-1	N#Cc1cccc(Nc2ccccc2C(=O)O)c1,N#Cc1cccc([NH2+]c2ccccc2C(=O)[O-])c1	N#Cc1cccc(Nc2ccccc2C(=O)[O-])c1	mol2957	N#Cc1cccc(Nc2ccccc2C(=O)O)c1
7.5	Novartis	0	-1	N#Cc1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1	N#Cc1cnc([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)s1,N#Cc1cnc(NC(=O)[N-]c2ccc(Cl)c(Cl)c2)s1	mol2958	N#Cc1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
8.3	Novartis	0	-1	N#Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1	N#Cc1csc(NC(=O)[N-]c2ccc(Cl)c(Cl)c2)n1,N#Cc1csc([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)n1	mol2959	N#Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
4.2	Novartis	0	-1	N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1,N#Cc1nc2c(c[nH+]1)cc(COc1ccc(C(=O)[O-])cc1)n2CCC1CCCCC1,N#Cc1ncc2cc(COc3ccc(C(=O)[O-])cc3)n(CCC3CCCCC3)c2[nH+]1	N#Cc1ncc2cc(COc3ccc(C(=O)[O-])cc3)n(CCC3CCCCC3)c2n1	mol2960	N#Cc1ncc2cc(COc3ccc(C(=O)O)cc3)n(CCC3CCCCC3)c2n1
4.5	Novartis	0	-1	N#Cc1nc2c(c[nH+]1)cc(COc1cccc(CCC(=O)[O-])c1)n2CCC1CCCCC1,N#Cc1ncc2cc(COc3cccc(CCC(=O)[O-])c3)n(CCC3CCCCC3)c2[nH+]1,N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1	N#Cc1ncc2cc(COc3cccc(CCC(=O)[O-])c3)n(CCC3CCCCC3)c2n1	mol2961	N#Cc1ncc2cc(COc3cccc(CCC(=O)O)c3)n(CCC3CCCCC3)c2n1
5.4	Novartis	1	0	NC(=O)c1ccc(-c2cc(-c3ccccc3)c[nH+]c2N)cc1,NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2[NH3+])cc1	NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1	mol2962	NC(=O)c1ccc(-c2cc(-c3ccccc3)cnc2N)cc1
4.0	Novartis	1	0	NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)nc[nH+]2)c1,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)[nH+]cn2)c1,NC(=O)c1cccc(-c2cc([NH2+]c3ccc(OC(F)(F)F)cc3)ncn2)c1	NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1	mol2963	NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
9.55	Novartis	1	0	NC1=[NH+]c2ccccc2CC1	NC1=Nc2ccccc2CC1	mol2964	NC1=Nc2ccccc2CC1
8.26	Novartis	0	-1	NS(=O)(=O)Oc1ccc2nc(C=C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)oc2c1	[NH-]S(=O)(=O)Oc1ccc2nc(C=C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)oc2c1	mol2965	NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
3.9	Novartis	1	0	[NH3+]c1ccc(-c2cc3ccccc3oc2=O)cc1	Nc1ccc(-c2cc3ccccc3oc2=O)cc1	mol2966	Nc1ccc(-c2cc3ccccc3oc2=O)cc1
10.8	Novartis	0	-1	Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	[NH-]c1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O,Nc1cccc2c1C(=O)N([C@H]1CCC(=O)[N-]C1=O)C2=O	mol2967	Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
2.9	Novartis	1	0	[NH3+]c1n[nH]c2cc(Br)ccc12,Nc1[nH+][nH]c2cc(Br)ccc12	Nc1n[nH]c2cc(Br)ccc12	mol2968	Nc1n[nH]c2cc(Br)ccc12
6.9	Novartis	1	0	[NH3+]c1nc(-c2ccccc2)cc2ccccc12,Nc1[nH+]c(-c2ccccc2)cc2ccccc12	Nc1nc(-c2ccccc2)cc2ccccc12	mol2969	Nc1nc(-c2ccccc2)cc2ccccc12
6.9	Novartis	1	0	Nc1nc(N2CCc3ccc(Br)cc32)cc[nH+]1,Nc1nccc([NH+]2CCc3ccc(Br)cc32)n1,Nc1nccc(N2CCc3ccc(Br)cc32)[nH+]1,[NH3+]c1nccc(N2CCc3ccc(Br)cc32)n1	Nc1nccc(N2CCc3ccc(Br)cc32)n1	mol2970	Nc1nccc(N2CCc3ccc(Br)cc32)n1
4.7	Novartis	1	0	[NH3+]c1ncnc2ccc(-c3cccc(F)c3)nc12,Nc1[nH+]cnc2ccc(-c3cccc(F)c3)nc12,Nc1ncnc2ccc(-c3cccc(F)c3)[nH+]c12,Nc1nc[nH+]c2ccc(-c3cccc(F)c3)nc12	Nc1ncnc2ccc(-c3cccc(F)c3)nc12	mol2971	Nc1ncnc2ccc(-c3cccc(F)c3)nc12
4.5	Novartis	1	0	Nc1[nH+]cnc2ccc(-c3ccnc(F)c3)nc12,Nc1ncnc2ccc(-c3ccnc(F)c3)[nH+]c12,Nc1ncnc2ccc(-c3cc[nH+]c(F)c3)nc12,Nc1nc[nH+]c2ccc(-c3ccnc(F)c3)nc12,[NH3+]c1ncnc2ccc(-c3ccnc(F)c3)nc12	Nc1ncnc2ccc(-c3ccnc(F)c3)nc12	mol2972	Nc1ncnc2ccc(-c3ccnc(F)c3)nc12
6.1	Novartis	1	0	O=C(/C=C/c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2)CC1	O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1	mol2973	O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
5.1	Novartis	1	0	O=C(CSc1[nH+]ccn1C1CCCC1)Nc1ccc(C(F)(F)F)cc1	O=C(CSc1nccn1C1CCCC1)Nc1ccc(C(F)(F)F)cc1	mol2974	O=C(CSc1nccn1C1CCCC1)Nc1ccc(C(F)(F)F)cc1
3.6	Novartis	1	0	O=C(Cc1ccccc1)N1CCCC12CC[NH+](c1cnc3ccccc3n1)CC2,O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2,O=C(Cc1ccccc1)N1CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2	O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2	mol2975	O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2
9.9	Novartis	0	-1	O=C(NC(=O)c1ccccc1)c1ccccc1	O=C([N-]C(=O)c1ccccc1)c1ccccc1	mol2976	O=C(NC(=O)c1ccccc1)c1ccccc1
9.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)c1ccccc1	O=C([N-]C(=O)c1ccccc1)c1ccccc1	mol2976	O=C(NC(=O)c1ccccc1)c1ccccc1
8.77	Novartis	1	0	O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1	mol2977	O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1
5.9	Novartis	1	0	O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(C[NH+]4CCOCC4)cc(c1=O)c32	O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32	mol2978	O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
8.7	Novartis	0	-1	O=C(NO)C1c2ccccc2-c2ccccc21	O=C(N[O-])C1c2ccccc2-c2ccccc21	mol2979	O=C(NO)C1c2ccccc2-c2ccccc21
8.4	Novartis	0	-1	O=C(NO)C1c2ccccc2Oc2ccccc21	O=C(N[O-])C1c2ccccc2Oc2ccccc21	mol2980	O=C(NO)C1c2ccccc2Oc2ccccc21
3.4	Novartis	0	-1	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	mol2981	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
4.425	AttenGpKa training set	0	-1	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1	mol2981	O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
3.8	Novartis	1	0	O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2nccc[nH+]2)CC1,O=C(Nc1ccc(F)c(Cl)c1)C1CC[NH+](c2ncccn2)CC1	O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1	mol2982	O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1
5.2	Novartis	1	0	O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1[NH2+]Cc1ccncc1,O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1cc[nH+]cc1	O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1	mol2983	O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
6.3	Novartis	0	-1	O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1O	O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1[O-]	mol2984	O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1O
7.2	Novartis	0	-1	O=C(Nc1cccc(Cl)c1)c1ccccc1O	O=C(Nc1cccc(Cl)c1)c1ccccc1[O-]	mol2985	O=C(Nc1cccc(Cl)c1)c1ccccc1O
4.1	Novartis	1	0	O=C(Nc1cccc2c[nH+]ccc12)c1ccc(-c2ccccc2)cc1	O=C(Nc1cccc2cnccc12)c1ccc(-c2ccccc2)cc1	mol2986	O=C(Nc1cccc2cnccc12)c1ccc(-c2ccccc2)cc1
3.2	Novartis	0	-1	O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1	O=C(Nc1ccccc1C(=O)[O-])c1ccc(-c2ccccc2)cc1	mol2987	O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
3.3	Novartis	0	-1	O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccccc2)c1	O=C(Nc1ccccc1C(=O)[O-])c1cccc(Oc2ccccc2)c1	mol2988	O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccccc2)c1
10.5	Novartis	0	-1	O=C(Nc1nccs1)[C@H](CC1CCCC1)c1ccc(Cl)cc1	O=C(Nc1nccs1)[C-](CC1CCCC1)c1ccc(Cl)cc1,O=C([N-]c1nccs1)[C@H](CC1CCCC1)c1ccc(Cl)cc1	mol2989	O=C(Nc1nccs1)C(CC1CCCC1)c1ccc(Cl)cc1
5.8	Novartis	0	-1	O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)s1	O=C([N-]c1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)s1	mol2990	O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)s1
5.7	Novartis	0	-1	O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1	O=C([N-]c1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1	mol2991	O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1
3.51	Novartis	0	-1	O=C(O)COc1ccc(Cl)cc1C1CCCCC1	O=C([O-])COc1ccc(Cl)cc1C1CCCCC1	mol2992	O=C(O)COc1ccc(Cl)cc1C1CCCCC1
3.48	Novartis	0	-1	O=C(O)COc1ccc(Cl)cc1C1CCCCCC1	O=C([O-])COc1ccc(Cl)cc1C1CCCCCC1	mol2993	O=C(O)COc1ccc(Cl)cc1C1CCCCCC1
3.0	Novartis	0	-1	O=C(O)COc1ccc2c(c1)Cc1ccccc1-2	O=C([O-])COc1ccc2c(c1)Cc1ccccc1-2	mol2994	O=C(O)COc1ccc2c(c1)Cc1ccccc1-2
3.5	Novartis	0	-1	O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12,O=C([O-])CSc1[nH+]cnc2cc(-c3ccc(Br)cc3)sc12,O=C([O-])CSc1nc[nH+]c2cc(-c3ccc(Br)cc3)sc12	O=C([O-])CSc1ncnc2cc(-c3ccc(Br)cc3)sc12	mol2995	O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12
3.9	Novartis	0	-1	O=C(O)c1ccc(-c2ccccc2)cc1	O=C([O-])c1ccc(-c2ccccc2)cc1	mol2996	O=C(O)c1ccc(-c2ccccc2)cc1
4.35	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2ccccc2)cc1	O=C([O-])c1ccc(-c2ccccc2)cc1	mol2996	O=C(O)c1ccc(-c2ccccc2)cc1
4.1	Novartis	0	-1	O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1,O=C([O-])c1ccc(-c2[nH+]c(-c3cccc(C(F)(F)F)c3)cs2)cc1	O=C([O-])c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1	mol2997	O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
3.2	Novartis	0	-1	O=C([O-])c1ccc(-c2[nH+]n(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1,O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1	O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1	mol2998	O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
4.2	Novartis	0	-1	O=C([O-])c1ccc(NC(=O)c2cn(-c3ccccc3)[nH+]c2-c2ccc(Cl)cc2)cc1,O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1	O=C([O-])c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1	mol2999	O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
4.45	Novartis	0	-1	O=C(O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1,O=C([O-])c1ccc(NCc2cccc(Oc3ccccc3)c2)c[nH+]1,O=C([O-])c1ccc([NH2+]Cc2cccc(Oc3ccccc3)c2)cn1	O=C([O-])c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1	mol3000	O=C(O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cn1
3.9	Novartis	0	-1	O=C([O-])c1ccccc1[NH2+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol3001	O=C(O)c1ccccc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
3.9	Novartis	0	-1	O=C([O-])c1ccccc1[NH2+]c1cc(F)cc(C(F)(F)F)c1,O=C(O)c1ccccc1Nc1cc(F)cc(C(F)(F)F)c1	O=C([O-])c1ccccc1Nc1cc(F)cc(C(F)(F)F)c1	mol3002	O=C(O)c1ccccc1Nc1cc(F)cc(C(F)(F)F)c1
4.39	Novartis	0	-1	O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1,O=C([O-])c1ccccc1[NH2+]c1ccc(CCc2ccc(Cl)c(Cl)c2)cc1	O=C([O-])c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1	mol3003	O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1
3.3	Novartis	2	1	O=C1CCCC2(CC[NH+](c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CCN(c3c[nH+]c4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CC[NH+](c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12	O=C1CCCC2(CCN(c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CC[NH+](c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12,O=C1CCCC2(CCN(c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12	mol3004	O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
3.3	Novartis	2	1	O=C1CCCC2(CCN(c3c[nH+]c4ccccc4[nH+]3)CC2)N1Cc1ccccc1,O=C1CCCC2(CC[NH+](c3cnc4ccccc4[nH+]3)CC2)N1Cc1ccccc1,O=C1CCCC2(CC[NH+](c3c[nH+]c4ccccc4n3)CC2)N1Cc1ccccc1	O=C1CCCC2(CC[NH+](c3cnc4ccccc4n3)CC2)N1Cc1ccccc1,O=C1CCCC2(CCN(c3c[nH+]c4ccccc4n3)CC2)N1Cc1ccccc1,O=C1CCCC2(CCN(c3cnc4ccccc4[nH+]3)CC2)N1Cc1ccccc1	mol3005	O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
11.7	Novartis	0	-1	O=C1CCN(Cc2ccccc2)C(=O)N1	O=C1CCN(Cc2ccccc2)C(=O)[N-]1	mol3006	O=C1CCN(Cc2ccccc2)C(=O)N1
3.8	Novartis	1	0	O=C1C[NH+]=C(c2ccccc2)c2cc3ccccc3cc2N1	O=C1CN=C(c2ccccc2)c2cc3ccccc3cc2N1	mol3008	O=C1CN=C(c2ccccc2)c2cc3ccccc3cc2N1
3.9	Novartis	1	0	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2,O=C1N(Cc2c[nH]c3ccccc23)CCCC12CC[NH+](c1cnc3ccccc3n1)CC2,O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2	mol3009	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
3.8	Novartis	1	0	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1nccc[nH+]1)CC2,O=C1N(Cc2c[nH]c3ccccc23)CCCC12CC[NH+](c1ncccn1)CC2	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2	mol3010	O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2
3.75	Novartis	1	0	O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2,O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2,O=C1N(Cc2cccc3[nH]ccc23)CCCC12CC[NH+](c1cnc3ccccc3n1)CC2	O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2	mol3011	O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
3.6	Novartis	1	0	O=C1N(Cc2ccccc2)CCCC12CCN(c1c[nH+]c3ccccc3n1)CC2,O=C1N(Cc2ccccc2)CCCC12CC[NH+](c1cnc3ccccc3n1)CC2,O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3[nH+]1)CC2	O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2	mol3012	O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
9.3	Novartis	0	-1	O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12	O=C1NC(=O)C(c2c[n-]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12	mol3013	O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12
8.7	Novartis	1	0	O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21	O=C1c2ccccc2-[n+]2ccc3c([n-]c4ccccc43)c21	mol3014	O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
5.3	Novartis	0	-1	O=Cc1cc(Br)cc(Br)c1O	O=Cc1cc(Br)cc(Br)c1[O-]	mol3015	O=Cc1cc(Br)cc(Br)c1O
8.55	Novartis	1	0	O=NC(=O)CCc1ccc(C[NH+]2CCC(c3c[nH]c4ccccc34)CC2)cc1	O=NC(=O)CCc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1	mol3016	O=NC(=O)CCc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
8.845	Novartis	1	0	O=NC(=O)CCc1ccc(C[NH2+]C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	O=NC(=O)CCc1ccc(CNC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	mol3017	O=NC(=O)CCc1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1
7.3	Novartis	0	-1	O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCC3	O=S(=O)([N-]c1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCC3,O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[n-]c3c(c2c1)CCCC3	mol3018	O=S(=O)(Nc1cc(F)ccc1F)c1ccc2[nH]c3c(c2c1)CCCC3
8.2	Novartis	0	-1	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	mol3019	O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
6.4	Novartis	1	0	O=S(=O)(c1ccccc1)n1cc(-c2cccc3[nH+]ccn23)c2ccccc21	O=S(=O)(c1ccccc1)n1cc(-c2cccc3nccn23)c2ccccc21	mol3020	O=S(=O)(c1ccccc1)n1cc(-c2cccc3nccn23)c2ccccc21
7.87	Novartis	0	-1	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2	O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2	mol3021	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCOC2
7.94	Novartis	0	-1	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2	O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2	mol3022	O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
4.42	Novartis	0	-1	O=c1[nH]c2c(Cc3nn[nH]n3)c3ccccc3n2c2ccccc12	O=c1[n-]c2c(Cc3nn[nH]n3)c3ccccc3n2c2ccccc12,O=c1[nH]c2c(Cc3nn[n-]n3)c3ccccc3n2c2ccccc12	mol3023	O=c1[nH]c2c(Cc3nn[nH]n3)c3ccccc3n2c2ccccc12
8.1	Novartis	0	-1	O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2cc1O	O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2cc1[O-],O=c1[n-]c2cc(-c3ccc(F)cc3)ccc2cc1O	mol3024	O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2cc1O
9.75	Novartis	-1	-2	O=c1[n-]c2cc(C(F)(F)F)ccc2n1Cc1cc(Cl)ccc1O,O=c1[nH]c2cc(C(F)(F)F)ccc2n1Cc1cc(Cl)ccc1[O-]	O=c1[n-]c2cc(C(F)(F)F)ccc2n1Cc1cc(Cl)ccc1[O-]	mol3025	O=c1[nH]c2cc(C(F)(F)F)ccc2n1Cc1cc(Cl)ccc1O
8.2	Novartis	0	-1	O=c1[nH]c2ccc(-c3ccc(F)cc3)cc2cc1O	O=c1[nH]c2ccc(-c3ccc(F)cc3)cc2cc1[O-],O=c1[n-]c2ccc(-c3ccc(F)cc3)cc2cc1O	mol3026	O=c1[nH]c2ccc(-c3ccc(F)cc3)cc2cc1O
10.0	Novartis	0	-1	O=c1[nH]c2ccccc2c(=O)n1CCCl	O=c1[n-]c2ccccc2c(=O)n1CCCl	mol3027	O=c1[nH]c2ccccc2c(=O)n1CCCl
7.5	Novartis	0	-1	O=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccco3)[nH]n12	O=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccco3)[n-]n12	mol3028	O=c1cc(CSc2cccc(F)c2F)nc2cc(-c3ccco3)[nH]n12
7.35	Novartis	0	-1	O=c1cc(CSc2cccc(F)c2F)nc2cc[nH]n12	O=c1cc(CSc2cccc(F)c2F)nc2cc[n-]n12	mol3029	O=c1cc(CSc2cccc(F)c2F)nc2cc[nH]n12
5.8	Novartis	0	-1	O=c1ccc2nc3ccc(O)cc3oc-2c1,O=c1ccc2[nH+]c3ccc([O-])cc3oc-2c1	O=c1ccc2nc3ccc([O-])cc3oc-2c1	mol3030	O=c1ccc2nc3ccc(O)cc3oc-2c1
6.4	AttenGpKa training set	0	-1	O=c1ccc2nc3ccc(O)cc3oc-2c1,O=c1ccc2[nH+]c3ccc([O-])cc3oc-2c1	O=c1ccc2nc3ccc([O-])cc3oc-2c1	mol3030	O=c1ccc2nc3ccc(O)cc3oc-2c1
4.6	Novartis	1	0	OCCn1cc(-c2cnc3nnn(Cc4ccc5[nH+]cccc5c4)c3n2)cn1,OCCn1cc(-c2c[nH+]c3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3n[nH+]n(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3[nH+]nn(Cc4ccc5ncccc5c4)c3n2)cn1,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3[nH+]2)cn1,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c[nH+]1	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1	mol3031	OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
8.4	Novartis	1	0	[NH3+][C@@H](CO)c1ccccc1	N[C@@H](CO)c1ccccc1	mol3032	NC(CO)c1ccccc1
4.9	Novartis	1	0	c1ccc(-c2c[nH+]c3c(-c4ccnc5ccccc45)cnn3c2)cc1,c1ccc(-c2cnc3c(-c4ccnc5ccccc45)c[nH+]n3c2)cc1,c1ccc(-c2cnc3c(-c4cc[nH+]c5ccccc45)cnn3c2)cc1	c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1	mol3033	c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
4.8	Novartis	1	0	c1ccc(-c2[nH+]c3n(c2-c2ccccc2)CCS3)cc1	c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1	mol3034	c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1
8.0	Novartis	1	0	c1ccc(Nc2nc([NH2+]C3CCCCC3)nc3ccccc23)cc1,c1ccc(Nc2nc(NC3CCCCC3)[nH+]c3ccccc23)cc1,c1ccc(Nc2[nH+]c(NC3CCCCC3)nc3ccccc23)cc1,c1ccc([NH2+]c2nc(NC3CCCCC3)nc3ccccc23)cc1	c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1	mol3035	c1ccc(Nc2nc(NC3CCCCC3)nc3ccccc23)cc1
3.6	Novartis	1	0	c1ccc(Nc2nc3ccccc3c[nH+]2)cc1,c1ccc(Nc2ncc3ccccc3[nH+]2)cc1,c1ccc([NH2+]c2ncc3ccccc3n2)cc1	c1ccc(Nc2ncc3ccccc3n2)cc1	mol3036	c1ccc(Nc2ncc3ccccc3n2)cc1
3.2	AttenGpKa training set	0	-1	F	""	mol21864	F
3.29	AttenGpKa training set	0	-1	O=NO	O=N[O-]	mol21869	O=NO
11.0	AttenGpKa training set	0	-1	ON=NO	[O-]N=NO	mol21872	ON=NO
7.05	AttenGpKa training set	1	0	ON=[NH+]O	ON=NO	mol21872	ON=NO
4.11	AttenGpKa training set	1	0	ON=[NH+]O	ON=NO	mol21872	ON=NO
1.07	AttenGpKa training set	0	-1	O=[PH2]O	O=[PH2][O-]	mol21875	O=[PH2]O
6.58	AttenGpKa training set	-1	-2	""	""	mol21880	OP(O)O
1.825	AttenGpKa training set	0	-1	OP(O)O	""	mol21880	OP(O)O
2.2	AttenGpKa training set	-1	-2	""	""	mol21890	O=P(O)(O)P(=O)(O)O
2.9	AttenGpKa training set	-1	-2	""	""	mol21890	O=P(O)(O)P(=O)(O)O
7.4	AttenGpKa training set	-2	-3	""	""	mol21890	O=P(O)(O)P(=O)(O)O
10.1	AttenGpKa training set	-3	-4	""	""	mol21890	O=P(O)(O)P(=O)(O)O
1.96	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)O	mol21893	O=P(O)(O)OP(=O)(O)O
6.54	AttenGpKa training set	-2	-3	O=P([O-])(O)OP(=O)([O-])O,O=P([O-])([O-])OP(=O)(O)O	O=P([O-])([O-])OP(=O)([O-])O	mol21893	O=P(O)(O)OP(=O)(O)O
8.44	AttenGpKa training set	-3	-4	O=P([O-])([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)([O-])[O-]	mol21893	O=P(O)(O)OP(=O)(O)O
0.85	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)O	mol21893	O=P(O)(O)OP(=O)(O)O
18.2	AttenGpKa training set	0	-1	C1=Cc2ccccc2C1	c1ccc2[cH-]ccc2c1	mol21916	C1=Cc2ccccc2C1
19.5	AttenGpKa training set	0	-1	C1=Cc2cccc3cccc(c23)C1	""	mol21943	C1=Cc2cccc3cccc(c23)C1
18.6	AttenGpKa training set	0	-1	C1=C(c2ccccc2)Cc2ccccc21	c1ccc(-c2cc3ccccc3[cH-]2)cc1	mol21971	C1=C(c2ccccc2)Cc2ccccc21
19.8	AttenGpKa training set	-1	-2	C1=C(c2cc3ccccc3[cH-]2)Cc2ccccc21	c1ccc2[cH-]c(-c3cc4ccccc4[cH-]3)cc2c1	mol22033	C1=C(C2=Cc3ccccc3C2)Cc2ccccc21
4.774	AttenGpKa training set	0	-1	[2H]C([2H])([2H])C(=O)O	[2H]C([2H])([2H])C(=O)[O-]	mol22188	[2H]C([2H])([2H])C(=O)O
0.54	AttenGpKa training set	0	-1	O=C(O)F	O=C([O-])F	mol22189	O=C(O)F
2.92	AttenGpKa training set	0	-1	COC(=O)O	COC(=O)[O-]	mol22190	COC(=O)O
3.91	AttenGpKa training set	0	-1	C=C(O)C(=O)O	C=C(O)C(=O)[O-]	mol22191	C=C(O)C(=O)O
1.84	AttenGpKa training set	0	-1	NC(=O)C(=O)O	NC(=O)C(=O)[O-]	mol22192	NC(=O)C(=O)O
3.13	AttenGpKa training set	0	-1	O=C(O)C(O)O	O=C([O-])C(O)O	mol22193	O=C(O)C(O)O
4.74	AttenGpKa training set	0	-1	O=C(O)CC1CC1	O=C([O-])CC1CC1	mol22194	O=C(O)CC1CC1
4.99	AttenGpKa training set	0	-1	C/C=C(\C)C(=O)O	C/C=C(\C)C(=O)[O-]	mol22195	C/C=C(\C)C(=O)O
3.03	AttenGpKa training set	0	-1	""	""	mol22196	[N-]=[N+]=NCC(=O)O
3.6	AttenGpKa training set	0	-1	O=CCCC(=O)O	O=CCCC(=O)[O-]	mol22198	O=CCCC(=O)O
5.07	AttenGpKa training set	0	-1	[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]	[2H]C([2H])([2H])C(C(=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H]	mol22199	[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
4.0	AttenGpKa training set	0	-1	O=C(O)C/C=N/O,O=C([O-])C/C=[NH+]/O	O=C([O-])C/C=N/O,O=C(O)C/C=N/[O-]	mol22201	O=C(O)C/C=N/O
3.0	AttenGpKa training set	0	-1	CC(O)(O)C(=O)O	CC(O)(O)C(=O)[O-]	mol22203	CC(O)(O)C(=O)O
3.39	AttenGpKa training set	0	-1	C=CC#CC(=O)O	C=CC#CC(=O)[O-]	mol22205	C=CC#CC(=O)O
3.73	AttenGpKa training set	0	-1	N#C[C@H]1C[C@@H]1C(=O)O	N#C[C@H]1C[C@@H]1C(=O)[O-]	mol22206	N#C[C@H]1C[C@@H]1C(=O)O
4.27	AttenGpKa training set	0	-1	O=C(O)[C@H]1[C@H]2C[C@@H]1C2	O=C([O-])[C@H]1[C@H]2C[C@@H]1C2	mol22207	O=C(O)C1C2CC1C2
1.86	AttenGpKa training set	0	-1	N#C/C(=N\O)C(=O)O,N#C/C(=[NH+]\O)C(=O)[O-]	N#C/C(=N\[O-])C(=O)O,N#C/C(=N\O)C(=O)[O-]	mol22209	N#C/C(=N\O)C(=O)O
4.95	AttenGpKa training set	0	-1	CC/C=C(\C)C(=O)O	CC/C=C(\C)C(=O)[O-]	mol22212	CC/C=C(\C)C(=O)O
4.75	AttenGpKa training set	0	-1	CC(C)[C@H](C)C(=O)O	CC(C)[C@H](C)C(=O)[O-]	mol22214	CC(C)C(C)C(=O)O
1.5	AttenGpKa training set	0	-1	CCOC(=O)C(=O)O	CCOC(=O)C(=O)[O-]	mol22217	CCOC(=O)C(=O)O
3.65	AttenGpKa training set	0	-1	CCCOCC(=O)O	CCCOCC(=O)[O-]	mol22219	CCCOCC(=O)O
3.69	AttenGpKa training set	0	-1	CC(C)OCC(=O)O	CC(C)OCC(=O)[O-]	mol22220	CC(C)OCC(=O)O
5.23	AttenGpKa training set	0	-1	[NH3+]OCCCC(=O)[O-],NOCCCC(=O)O	NOCCCC(=O)[O-]	mol22224	NOCCCC(=O)O
3.83	AttenGpKa training set	1	0	[NH3+]OCCCC(=O)O	[NH3+]OCCCC(=O)[O-],NOCCCC(=O)O	mol22224	NOCCCC(=O)O
2.8	AttenGpKa training set	0	-1	C/C=C(/Cl)C(=O)O	C/C=C(/Cl)C(=O)[O-]	mol22225	C/C=C(/Cl)C(=O)O
3.93	AttenGpKa training set	0	-1	C/C(Cl)=C\C(=O)O	C/C(Cl)=C\C(=O)[O-]	mol22226	C/C(Cl)=C\C(=O)O
3.53	AttenGpKa training set	0	-1	CC[C@H](S)C(=O)O	CC[C@H]([S-])C(=O)O,CC[C@H](S)C(=O)[O-]	mol22227	CCC(S)C(=O)O
11.32	AttenGpKa training set	-1	-2	CC(C)([S-])C(=O)O,CC(C)(S)C(=O)[O-]	CC(C)([S-])C(=O)[O-]	mol22228	CC(C)(S)C(=O)O
3.895	AttenGpKa training set	0	-1	CC(C)(S)C(=O)O	CC(C)([S-])C(=O)O,CC(C)(S)C(=O)[O-]	mol22228	CC(C)(S)C(=O)O
3.58	AttenGpKa training set	0	-1	C[C@@](O)(CO)C(=O)O	C[C@@](O)(CO)C(=O)[O-]	mol22229	CC(O)(CO)C(=O)O
2.92	AttenGpKa training set	0	-1	COC(OC)C(=O)O	COC(OC)C(=O)[O-]	mol22230	COC(OC)C(=O)O
4.66	AttenGpKa training set	0	-1	O=C(O)C1=CCCCC1	O=C([O-])C1=CCCCC1	mol22232	O=C(O)C1=CCCCC1
4.08	AttenGpKa training set	0	-1	CC(=O)[C@H]1C[C@@H]1C(=O)O	CC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22235	CC(=O)[C@H]1C[C@@H]1C(=O)O
4.97	AttenGpKa training set	0	-1	C[C@@H]1CC[C@@H](C(=O)O)C1	C[C@@H]1CC[C@@H](C(=O)[O-])C1	mol22237	CC1CCC(C(=O)O)C1
3.75	AttenGpKa training set	0	-1	O=C1C[C@H](C(=O)O)CO1	O=C1C[C@H](C(=O)[O-])CO1	mol22239	O=C1CC(C(=O)O)CO1
2.94	AttenGpKa training set	0	-1	COC(=O)/C=C\C(=O)O	COC(=O)/C=C\C(=O)[O-]	mol22240	COC(=O)/C=C\C(=O)O
7.85	AttenGpKa training set	-1	-2	C/C(O)=C/C(=O)C(=O)[O-],C/C([O-])=C/C(=O)C(=O)O	C/C([O-])=C/C(=O)C(=O)[O-]	mol22242	C/C(O)=C/C(=O)C(=O)O
3.29	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@](F)(C1)C2	O=C([O-])[C@]12C[C@](F)(C1)C2	mol22243	O=C(O)C12CC(F)(C1)C2
4.51	AttenGpKa training set	0	-1	CC(=O)[C@@H](C)CC(=O)O	CC(=O)[C@@H](C)CC(=O)[O-]	mol22244	CC(=O)C(C)CC(=O)O
4.56	AttenGpKa training set	0	-1	CC(=O)C[C@H](C)C(=O)O	CC(=O)C[C@H](C)C(=O)[O-]	mol22246	CC(=O)CC(C)C(=O)O
3.56	AttenGpKa training set	0	-1	CC(C)=NOCC(=O)O,CC(C)=[NH+]OCC(=O)[O-]	CC(C)=NOCC(=O)[O-]	mol22249	CC(C)=NOCC(=O)O
3.22	AttenGpKa training set	0	-1	CCC/C(=[NH+]/O)C(=O)[O-],CCC/C(=N/O)C(=O)O	CCC/C(=N/[O-])C(=O)O,CCC/C(=N/O)C(=O)[O-]	mol22250	CCC/C(=N/O)C(=O)O
2.84	AttenGpKa training set	0	-1	CC(C)/C(=N/O)C(=O)O,CC(C)/C(=[NH+]/O)C(=O)[O-]	CC(C)/C(=N/[O-])C(=O)O,CC(C)/C(=N/O)C(=O)[O-]	mol22251	CC(C)/C(=N/O)C(=O)O
4.64	AttenGpKa training set	0	-1	C/C(CCC(=O)[O-])=[NH+]\O,C/C(CCC(=O)O)=N\O	C/C(CCC(=O)O)=N\[O-],C/C(CCC(=O)[O-])=N\O	mol22252	C/C(CCC(=O)O)=N\O
2.55	AttenGpKa training set	0	-1	O=C(O)C(/C=[NH+]/O)=N/[O-],O=C([O-])C(/C=N/O)=[NH+]/O,O=C(O)C(/C=N/[O-])=[NH+]/O,O=C([O-])C(/C=[NH+]/O)=N/O,O=C(O)C(/C=N/O)=N/O	O=C([O-])C(/C=[NH+]/O)=N/[O-],O=C([O-])C(/C=N/O)=N/O,O=C([O-])C(/C=N/[O-])=[NH+]/O,O=C(O)C(/C=N/O)=N/[O-],O=C(O)C(/C=N/[O-])=N/O	mol22253	O=C(O)C(/C=N/O)=N/O
2.38	AttenGpKa training set	0	-1	O=C(O)C(/C=N/O)=N\O,O=C(O)C(/C=[NH+]/O)=N\[O-],O=C([O-])C(/C=N/O)=[NH+]\O,O=C([O-])C(/C=[NH+]/O)=N\O,O=C(O)C(/C=N/[O-])=[NH+]\O	O=C([O-])C(/C=[NH+]/O)=N\[O-],O=C([O-])C(/C=N/O)=N\O,O=C(O)C(/C=N/O)=N\[O-],O=C(O)C(/C=N/[O-])=N\O,O=C([O-])C(/C=N/[O-])=[NH+]\O	mol22254	O=C(O)C(/C=N/O)=N\O
2.97	AttenGpKa training set	0	-1	O=C(O)C1OCCCO1	O=C([O-])C1OCCCO1	mol22255	O=C(O)C1OCCCO1
4.42	AttenGpKa training set	0	-1	CC(C)[C@@H](O)CC(=O)O	CC(C)[C@@H](O)CC(=O)[O-]	mol22256	CC(C)C(O)CC(=O)O
3.66	AttenGpKa training set	0	-1	CCCCOCC(=O)O	CCCCOCC(=O)[O-]	mol22258	CCCCOCC(=O)O
3.67	AttenGpKa training set	0	-1	CC(C)COCC(=O)O	CC(C)COCC(=O)[O-]	mol22259	CC(C)COCC(=O)O
3.22	AttenGpKa training set	0	-1	C/C=C(\Cl)CC(=O)O	C/C=C(\Cl)CC(=O)[O-]	mol22260	C/C=C(\Cl)CC(=O)O
3.51	AttenGpKa training set	0	-1	C[C@H](O)[C@@](C)(O)C(=O)O	C[C@H](O)[C@@](C)(O)C(=O)[O-]	mol22261	CC(O)C(C)(O)C(=O)O
3.61	AttenGpKa training set	0	-1	NC(=O)SCC(=O)O	NC(=O)SCC(=O)[O-]	mol22262	NC(=O)SCC(=O)O
4.69	AttenGpKa training set	0	-1	O=C(O)CCCCCl	O=C([O-])CCCCCl	mol22263	O=C(O)CCCCCl
5.37	AttenGpKa training set	0	-1	C/C=C/C=C/C=C/C(=O)O	C/C=C/C=C/C=C/C(=O)[O-]	mol22270	C/C=C/C=C/C=C/C(=O)O
4.6	AttenGpKa training set	0	-1	O=C(O)CC1=CCCCC1	O=C([O-])CC1=CCCCC1	mol22275	O=C(O)CC1=CCCCC1
4.89	AttenGpKa training set	0	-1	O=C(O)[C@@]12CC[C@@H](C1)[C@H](I)C2	O=C([O-])[C@@]12CC[C@@H](C1)[C@H](I)C2	mol22276	O=C(O)C12CCC(C1)C(I)C2
4.59	AttenGpKa training set	0	-1	O=C(O)C=C1CCCCC1	O=C([O-])C=C1CCCCC1	mol22279	O=C(O)C=C1CCCCC1
2.85	AttenGpKa training set	0	-1	O=C(O)[C@@H](Cl)CCl	O=C([O-])[C@@H](Cl)CCl	mol22280	O=C(O)C(Cl)CCl
4.66	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C(=O)O	mol22282	O=C(O)/C=C/C=C/C(=O)O
2.7	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C(=O)O	mol22282	O=C(O)/C=C/C=C/C(=O)O
5.04	AttenGpKa training set	0	-1	C[C@H]1CCCC[C@H]1C(=O)O	C[C@H]1CCCC[C@H]1C(=O)[O-]	mol22284	C[C@H]1CCCC[C@H]1C(=O)O
5.02	AttenGpKa training set	0	-1	C[C@@H]1CCC[C@@H](C(=O)O)C1	C[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol22285	C[C@@H]1CCC[C@@H](C(=O)O)C1
4.73	AttenGpKa training set	0	-1	C[C@@H]1CCCC[C@H]1C(=O)O	C[C@@H]1CCCC[C@H]1C(=O)[O-]	mol22286	C[C@@H]1CCCC[C@H]1C(=O)O
4.95	AttenGpKa training set	0	-1	CC[C@@H]1CCC[C@H]1C(=O)O	CC[C@@H]1CCC[C@H]1C(=O)[O-]	mol22288	CCC1CCCC1C(=O)O
4.91	AttenGpKa training set	0	-1	O=C(O)C1CCCCCC1	O=C([O-])C1CCCCCC1	mol22289	O=C(O)C1CCCCCC1
4.09	AttenGpKa training set	0	-1	COC(=O)[C@H]1C[C@@H]1C(=O)O	COC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22290	COC(=O)[C@H]1C[C@@H]1C(=O)O
3.42	AttenGpKa training set	0	-1	CCOC(=O)/C=C/C(=O)O	CCOC(=O)/C=C/C(=O)[O-]	mol9564	CCOC(=O)/C=C/C(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)[C@H]1C[C@H]1C(=O)O	COC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22291	COC(=O)[C@H]1C[C@H]1C(=O)O
4.99	AttenGpKa training set	0	-1	CC(=O)CC(C)(C)C(=O)O	CC(=O)CC(C)(C)C(=O)[O-]	mol22292	CC(=O)CC(C)(C)C(=O)O
4.65	AttenGpKa training set	0	-1	CC(=O)C(C)(C)CC(=O)O	CC(=O)C(C)(C)CC(=O)[O-]	mol22293	CC(=O)C(C)(C)CC(=O)O
4.73	AttenGpKa training set	0	-1	CC(=O)CCCCC(=O)O	CC(=O)CCCCC(=O)[O-]	mol22295	CC(=O)CCCCC(=O)O
4.68	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCCC[C@H]1O	O=C([O-])[C@@H]1CCCC[C@H]1O	mol22296	O=C(O)[C@@H]1CCCC[C@H]1O
4.6	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCC[C@@H](O)C1	O=C([O-])[C@H]1CCC[C@@H](O)C1	mol22297	O=C(O)[C@H]1CCC[C@@H](O)C1
3.19	AttenGpKa training set	0	-1	CCCC/C(=N/O)C(=O)O,CCCC/C(=[NH+]/O)C(=O)[O-]	CCCC/C(=N/O)C(=O)[O-],CCCC/C(=N/[O-])C(=O)O	mol22301	CCCC/C(=N/O)C(=O)O
3.25	AttenGpKa training set	0	-1	CC(C)C/C(=N/O)C(=O)O,CC(C)C/C(=[NH+]/O)C(=O)[O-]	CC(C)C/C(=N/[O-])C(=O)O,CC(C)C/C(=N/O)C(=O)[O-]	mol22302	CC(C)C/C(=N/O)C(=O)O
1.86	AttenGpKa training set	0	-1	CC(=N\O)/C(=[NH+]/O)C(=O)[O-],CC(=[NH+]\O)/C(=N/O)C(=O)[O-],CC(=N\[O-])/C(=[NH+]/O)C(=O)O,CC(=N\O)/C(=N/O)C(=O)O,CC(=[NH+]\O)/C(=N/[O-])C(=O)O	CC(=N\[O-])/C(=N/O)C(=O)O,CC(=N\O)/C(=N/[O-])C(=O)O,CC(=N\[O-])/C(=[NH+]/O)C(=O)[O-],CC(=[NH+]\O)/C(=N/[O-])C(=O)[O-],CC(=N\O)/C(=N/O)C(=O)[O-]	mol22305	CC(=N\O)/C(=N/O)C(=O)O
4.49	AttenGpKa training set	0	-1	CCOC(=O)CCC(=O)O	CCOC(=O)CCC(=O)[O-]	mol22306	CCOC(=O)CCC(=O)O
2.96	AttenGpKa training set	0	-1	O=C([O-])C/C(=[NH+]/O)C(=O)O,O=C(O)C/C(=[NH+]/O)C(=O)[O-],O=C(O)C/C(=N/O)C(=O)O	O=C([O-])C/C(=N/O)C(=O)O,O=C([O-])C/C(=[NH+]/O)C(=O)[O-],O=C(O)C/C(=N/O)C(=O)[O-],O=C(O)C/C(=N/[O-])C(=O)O	mol22309	O=C(O)C/C(=N/O)C(=O)O
2.43	AttenGpKa training set	0	-1	O=C(O)C/C(=N\O)C(=O)O,O=C(O)C/C(=[NH+]\O)C(=O)[O-],O=C([O-])C/C(=[NH+]\O)C(=O)O	O=C(O)C/C(=N\O)C(=O)[O-],O=C([O-])C/C(=[NH+]\O)C(=O)[O-],O=C([O-])C/C(=N\O)C(=O)O,O=C(O)C/C(=N\[O-])C(=O)O	mol22310	O=C(O)C/C(=N\O)C(=O)O
3.5	AttenGpKa training set	0	-1	NC(=O)C[C@@H](S)C(=O)O	NC(=O)C[C@@H]([S-])C(=O)O,NC(=O)C[C@@H](S)C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O
9.9	AttenGpKa training set	-1	-2	NC(=O)C[C@@H]([S-])C(=O)O,NC(=O)C[C@@H](S)C(=O)[O-]	NC(=O)C[C@@H]([S-])C(=O)[O-]	mol22312	NC(=O)CC(S)C(=O)O
3.49	AttenGpKa training set	0	-1	C[C@H](SC(N)=O)C(=O)O	C[C@H](SC(N)=O)C(=O)[O-]	mol22313	CC(SC(N)=O)C(=O)O
2.4	AttenGpKa training set	0	-1	O=C(O)CC(O)(O)C(=O)O	O=C([O-])CC(O)(O)C(=O)O,O=C(O)CC(O)(O)C(=O)[O-]	mol22314	O=C(O)CC(O)(O)C(=O)O
1.89	AttenGpKa training set	0	-1	CC(C)(C)C#CC#CC(=O)O	CC(C)(C)C#CC#CC(=O)[O-]	mol22315	CC(C)(C)C#CC#CC(=O)O
2.49	AttenGpKa training set	0	-1	CCS(=O)(=O)CC(=O)O	CCS(=O)(=O)CC(=O)[O-]	mol22318	CCS(=O)(=O)CC(=O)O
3.99	AttenGpKa training set	0	-1	O=C1C[C@@]2(C(=O)O)CCC[C@H]2O1	O=C1C[C@@]2(C(=O)[O-])CCC[C@H]2O1	mol22322	O=C1C[C@@]2(C(=O)O)CCC[C@H]2O1
5.2	AttenGpKa training set	0	-1	C[C@H]1CCC[C@](C)(C(=O)O)C1	C[C@H]1CCC[C@](C)(C(=O)[O-])C1	mol22330	CC1CCCC(C)(C(=O)O)C1
4.8	AttenGpKa training set	0	-1	C[C@H]1CCC[C@@H](CC(=O)O)C1	C[C@H]1CCC[C@@H](CC(=O)[O-])C1	mol22331	CC1CCCC(CC(=O)O)C1
5.2	AttenGpKa training set	0	-1	C[C@@H]1C[C@H](C)C[C@@H](C(=O)O)C1	C[C@@H]1C[C@H](C)C[C@@H](C(=O)[O-])C1	mol22334	CC1CC(C)CC(C(=O)O)C1
4.1	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C[C@@H]1C(=O)O	CCOC(=O)[C@H]1C[C@@H]1C(=O)[O-]	mol22338	CCOC(=O)[C@H]1C[C@@H]1C(=O)O
4.22	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C[C@H]1C(=O)O	CCOC(=O)[C@H]1C[C@H]1C(=O)[O-]	mol22339	CCOC(=O)[C@H]1C[C@H]1C(=O)O
5.73	AttenGpKa training set	0	-1	C=C(C)[C@H](C)C(C)(C)C(=O)O	C=C(C)[C@H](C)C(C)(C)C(=O)[O-]	mol22340	C=C(C)C(C)C(C)(C)C(=O)O
4.8	AttenGpKa training set	0	-1	CC(C)(C)C(=O)CCC(=O)O	CC(C)(C)C(=O)CCC(=O)[O-]	mol22342	CC(C)(C)C(=O)CCC(=O)O
3.64	AttenGpKa training set	0	-1	C[C@H](OC1CCCC1)C(=O)O	C[C@H](OC1CCCC1)C(=O)[O-]	mol22343	CC(OC1CCCC1)C(=O)O
3.81	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)C1CCCCC1	O=C([O-])[C@@H](O)C1CCCCC1	mol22344	O=C(O)C(O)C1CCCCC1
3.49	AttenGpKa training set	0	-1	C/C(=N\O)C(=O)NCC(=O)O,C/C(=[NH+]\O)C(=O)NCC(=O)[O-]	C/C(=N\[O-])C(=O)NCC(=O)O,C/C(=N\O)C(=O)NCC(=O)[O-]	mol22346	C/C(=N\O)C(=O)NCC(=O)O
10.13	AttenGpKa training set	-1	-2	C/C(=N\[O-])C(=O)NCC(=O)O,C/C(=N\O)C(=O)NCC(=O)[O-]	C/C(=N\[O-])C(=O)NCC(=O)[O-]	mol22346	C/C(=N\O)C(=O)NCC(=O)O
4.6	AttenGpKa training set	0	-1	COC(=O)CCCCC(=O)O	COC(=O)CCCCC(=O)[O-]	mol22348	COC(=O)CCCCC(=O)O
3.91	AttenGpKa training set	0	-1	C[C@H]([N+](=O)[O-])C(C)(C)C(=O)O	C[C@H]([N+](=O)[O-])C(C)(C)C(=O)[O-]	mol22350	CC([N+](=O)[O-])C(C)(C)C(=O)O
3.74	AttenGpKa training set	0	-1	C/C(Br)=C\C(=O)O	C/C(Br)=C\C(=O)[O-]	mol22351	C/C(Br)=C\C(=O)O
3.98	AttenGpKa training set	0	-1	C/C(Br)=C/C(=O)O	C/C(Br)=C/C(=O)[O-]	mol22352	C/C(Br)=C/C(=O)O
4.09	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H]1Br	O=C([O-])[C@H]1C[C@@H]1Br	mol22353	O=C(O)[C@H]1C[C@@H]1Br
2.5	AttenGpKa training set	0	-1	O=C(O)CCC(O)(O)C(=O)O	O=C(O)CCC(O)(O)C(=O)[O-],O=C([O-])CCC(O)(O)C(=O)O	mol22354	O=C(O)CCC(O)(O)C(=O)O
4.43	AttenGpKa training set	0	-1	C/C=C/C=C\C=C\C=C\C(=O)O	C/C=C/C=C\C=C\C=C\C(=O)[O-]	mol22356	C/C=C/C=C/C=C/C=C/C(=O)O
1.81	AttenGpKa training set	0	-1	O=C([O-])/C(=[NH+]/O)c1ccccc1,O=C(O)/C(=N/O)c1ccccc1	O=C([O-])/C(=N/O)c1ccccc1,O=C(O)/C(=N/[O-])c1ccccc1	mol22358	O=C(O)/C(=N/O)c1ccccc1
11.63	AttenGpKa training set	-1	-2	O=C([O-])/C(=N/O)c1ccccc1,O=C(O)/C(=N/[O-])c1ccccc1	O=C([O-])/C(=N/[O-])c1ccccc1	mol22358	O=C(O)/C(=N/O)c1ccccc1
4.01	AttenGpKa training set	0	-1	C[C@H](Br)CC(=O)O	C[C@H](Br)CC(=O)[O-]	mol22359	CC(Br)CC(=O)O
2.51	AttenGpKa training set	0	-1	CCCS(=O)(=O)CC(=O)O	CCCS(=O)(=O)CC(=O)[O-]	mol22360	CCCS(=O)(=O)CC(=O)O
2.52	AttenGpKa training set	0	-1	CC(C)S(=O)(=O)CC(=O)O	CC(C)S(=O)(=O)CC(=O)[O-]	mol22361	CC(C)S(=O)(=O)CC(=O)O
6.59	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C(=O)O	mol22366	O=C(O)/C=C/C=C/C=C/C(=O)O
5.01	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C(=O)O	mol22366	O=C(O)/C=C/C=C/C=C/C(=O)O
2.3	AttenGpKa training set	0	-1	O=C(O)/C(=N/O)c1cccs1,O=C([O-])/C(=[NH+]/O)c1cccs1	O=C(O)/C(=N/[O-])c1cccs1,O=C([O-])/C(=N/O)c1cccs1	mol22380	O=C(O)/C(=N/O)c1cccs1
3.54	AttenGpKa training set	0	-1	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O,C/C(=[NH+]\O)C(=O)N[C@@H](C)C(=O)[O-]	C/C(=N\O)C(=O)N[C@@H](C)C(=O)[O-],C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)O	mol22385	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O
10.17	AttenGpKa training set	-1	-2	C/C(=N\O)C(=O)N[C@@H](C)C(=O)[O-],C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)O	C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)[O-]	mol22385	C/C(=N\O)C(=O)N[C@@H](C)C(=O)O
4.6	AttenGpKa training set	0	-1	CCOC(=O)CCCCC(=O)O	CCOC(=O)CCCCC(=O)[O-]	mol22387	CCOC(=O)CCCCC(=O)O
3.72	AttenGpKa training set	0	-1	CCOC(=O)/C(CC(=O)O)=N/O,CCOC(=O)/C(CC(=O)[O-])=[NH+]/O	CCOC(=O)/C(CC(=O)O)=N/[O-],CCOC(=O)/C(CC(=O)[O-])=N/O	mol22388	CCOC(=O)/C(CC(=O)O)=N/O
1.98	AttenGpKa training set	-1	-2	O=C([O-])C(=N\[O-])/C(=[NH+]/O)C(=O)O,O=C([O-])C(=N\O)/C(=[NH+]/O)C(=O)[O-],O=C(O)C(=N\[O-])/C(=[NH+]/O)C(=O)[O-],O=C([O-])C(=N\O)/C(=N/O)C(=O)O,O=C(O)C(=N\[O-])/C(=N/O)C(=O)O	O=C([O-])C(=N\O)/C(=N/[O-])C(=O)O,O=C([O-])C(=N\[O-])/C(=N/O)C(=O)O,O=C(O)C(=N\[O-])/C(=N/[O-])C(=O)O,O=C([O-])C(=N\O)/C(=N/O)C(=O)[O-],O=C([O-])C(=N\[O-])/C(=[NH+]/O)C(=O)[O-]	mol22389	O=C(O)C(=N\O)/C(=N/O)C(=O)O
2.5	AttenGpKa training set	0	-1	CCOC(=O)CC(O)(O)C(=O)O	CCOC(=O)CC(O)(O)C(=O)[O-]	mol22391	CCOC(=O)CC(O)(O)C(=O)O
4.68	AttenGpKa training set	0	-1	O=C(O)CCC(=O)c1ccccc1	O=C([O-])CCC(=O)c1ccccc1	mol22392	O=C(O)CCC(=O)c1ccccc1
3.72	AttenGpKa training set	0	-1	O=C(O)CC(=O)Nc1ccccc1	O=C([O-])CC(=O)Nc1ccccc1	mol22394	O=C(O)CC(=O)Nc1ccccc1
2.24	AttenGpKa training set	0	-1	O=C(O)/C(Cc1ccccc1)=N\O,O=C([O-])/C(Cc1ccccc1)=[NH+]\O	O=C(O)/C(Cc1ccccc1)=N\[O-],O=C([O-])/C(Cc1ccccc1)=N\O	mol22395	O=C(O)/C(Cc1ccccc1)=N\O
4.72	AttenGpKa training set	0	-1	O=C(O)CCCCBr	O=C([O-])CCCCBr	mol22398	O=C(O)CCCCBr
3.25	AttenGpKa training set	0	-1	O=C(O)[C@]12C[C@](C(F)(F)F)(C1)C2	O=C([O-])[C@]12C[C@](C(F)(F)F)(C1)C2	mol22399	O=C(O)C12CC(C(F)(F)F)(C1)C2
4.06	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1ccccc1	O=C([O-])[C@H]1C[C@]1(F)c1ccccc1	mol22402	O=C(O)C1CC1(F)c1ccccc1
5.64	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C[C@H]2C(=O)O	CC1(C)[C@@H]2CC[C@@]1(C)C[C@H]2C(=O)[O-]	mol22407	CC12CCC(C(C(=O)O)C1)C2(C)C
5.5	AttenGpKa training set	0	-1	CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)O)C2	CC1(C)[C@H]2CC[C@]1(C)[C@H](C(=O)[O-])C2	mol22408	CC1(C)C2CCC1(C)C(C(=O)O)C2
4.88	AttenGpKa training set	0	-1	O=C(O)C[C@H]1CC[C@H]2OC(=O)C[C@@H]12	O=C([O-])C[C@H]1CC[C@H]2OC(=O)C[C@@H]12	mol22412	O=C(O)C[C@H]1CC[C@H]2OC(=O)C[C@@H]12
4.76	AttenGpKa training set	0	-1	O=C1OCC[C@H]2CC[C@@H](C(=O)O)[C@@H]12	O=C1OCC[C@H]2CC[C@@H](C(=O)[O-])[C@@H]12	mol22413	O=C1OCC[C@H]2CC[C@@H](C(=O)O)[C@@H]12
4.27	AttenGpKa training set	0	-1	O=C(O)C[C@H]1C(=O)O[C@@H]2CCC[C@@H]21	O=C([O-])C[C@H]1C(=O)O[C@@H]2CCC[C@@H]21	mol22414	O=C(O)CC1C(=O)O[C@@H]2CCC[C@H]12
2.33	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)C(Cl)(Cl)Cl	O=C([O-])[C@@H](O)C(Cl)(Cl)Cl	mol22431	O=C(O)C(O)C(Cl)(Cl)Cl
4.77	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)c1ccccc1	O=C([O-])CCCC(=O)c1ccccc1	mol22433	O=C(O)CCCC(=O)c1ccccc1
4.701	AttenGpKa training set	0	-1	O=C(O)CCC(=O)Nc1ccccc1	O=C([O-])CCC(=O)Nc1ccccc1	mol22435	O=C(O)CCC(=O)Nc1ccccc1
4.7	AttenGpKa training set	0	-1	O=C(O)CC/C(=N/O)c1ccccc1,O=C([O-])CC/C(=[NH+]/O)c1ccccc1	O=C([O-])CC/C(=N/O)c1ccccc1,O=C(O)CC/C(=N/[O-])c1ccccc1	mol22436	O=C(O)CC/C(=N/O)c1ccccc1
6.59	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C=C/C(=O)O	mol22437	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O
5.11	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O	O=C([O-])/C=C/C=C/C=C/C=C/C(=O)O	mol22437	O=C(O)/C=C/C=C/C=C/C=C/C(=O)O
4.95	AttenGpKa training set	0	-1	O=C(O)CCCCCC1CCCCC1	O=C([O-])CCCCCC1CCCCC1	mol22453	O=C(O)CCCCCC1CCCCC1
3.16	AttenGpKa training set	0	-1	CC(C)(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]	CC(C)(C(=O)[O-])C(C)([N+](=O)[O-])[N+](=O)[O-]	mol22462	CC(C)(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-]
4.83	AttenGpKa training set	0	-1	O=C(O)CCCCC(=O)c1ccccc1	O=C([O-])CCCCC(=O)c1ccccc1	mol22465	O=C(O)CCCCC(=O)c1ccccc1
3.9	AttenGpKa training set	0	-1	C/C(I)=C/C(=O)O	C/C(I)=C/C(=O)[O-]	mol22468	C/C(I)=C/C(=O)O
3.77	AttenGpKa training set	0	-1	C/C(I)=C\C(=O)O	C/C(I)=C\C(=O)[O-]	mol22469	C/C(I)=C\C(=O)O
4.08	AttenGpKa training set	1	0	C[N+](C)(C)[C@]12CC[C@](C(=O)O)(CC1)CC2	C[N+](C)(C)[C@]12CC[C@](C(=O)[O-])(CC1)CC2	mol22470	C[N+](C)(C)C12CCC(C(=O)O)(CC1)CC2
3.7	AttenGpKa training set	0	-1	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-],C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)O	mol22474	CC(CS)C(=O)N1CCCC1C(=O)O
9.8	AttenGpKa training set	-1	-2	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-],C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)O	C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)[O-]	mol22474	CC(CS)C(=O)N1CCCC1C(=O)O
5.5	AttenGpKa training set	0	-1	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)O	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)[O-],C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)O	mol22476	CC1c2cccc(O)c2C(=O)C1CC(=O)O
9.6	AttenGpKa training set	-1	-2	C[C@H]1c2cccc(O)c2C(=O)[C@H]1CC(=O)[O-],C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)O	C[C@H]1c2cccc([O-])c2C(=O)[C@H]1CC(=O)[O-]	mol22476	CC1c2cccc(O)c2C(=O)C1CC(=O)O
3.21	AttenGpKa training set	0	-1	CSCC[C@H](NC(=O)/C(C)=[NH+]/O)C(=O)[O-],CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)O,CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O
10.12	AttenGpKa training set	-1	-2	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)O,CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O
3.14	AttenGpKa training set	1	0	C/C(=[NH+]\O)C(=O)N[C@H](C(=O)O)c1ccccc1	C/C(=[NH+]\O)C(=O)N[C@H](C(=O)[O-])c1ccccc1,C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1	mol22489	C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1
10.19	AttenGpKa training set	-1	-2	C/C(=N\[O-])C(=O)N[C@H](C(=O)O)c1ccccc1,C/C(=N\O)C(=O)N[C@H](C(=O)[O-])c1ccccc1	C/C(=N\[O-])C(=O)N[C@H](C(=O)[O-])c1ccccc1	mol22489	C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1
8.28	AttenGpKa training set	0	-1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]	mol22502	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
3.69	AttenGpKa training set	0	-1	CC(=O)N(c1cccc2ccccc12)[C@H](C)C(=O)O	CC(=O)N(c1cccc2ccccc12)[C@H](C)C(=O)[O-]	mol22508	CC(=O)N(c1cccc2ccccc12)C(C)C(=O)O
3.63	AttenGpKa training set	0	-1	CC(=O)N(c1ccc2ccccc2c1)[C@H](C)C(=O)O	CC(=O)N(c1ccc2ccccc2c1)[C@H](C)C(=O)[O-]	mol22509	CC(=O)N(c1ccc2ccccc2c1)C(C)C(=O)O
3.875	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	O=C([O-])[C@H]1C[C@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	mol22514	O=C(O)C1CC1(F)c1cccc(S(F)(F)(F)(F)F)c1
3.785	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	O=C([O-])[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	mol22515	O=C(O)C1CC1(F)c1ccc(S(F)(F)(F)(F)F)cc1
3.13	AttenGpKa training set	0	-1	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	mol22523	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3.35	AttenGpKa training set	0	-1	COC(=O)CC(=O)O	COC(=O)CC(=O)[O-]	mol22524	COC(=O)CC(=O)O
1.89	AttenGpKa training set	0	-1	O=C(O)C#CCC(=O)O	O=C(O)C#CCC(=O)[O-],O=C([O-])C#CCC(=O)O	mol22525	O=C(O)C#CCC(=O)O
4.25	AttenGpKa training set	-1	-2	O=C(O)/C=C/CC(=O)[O-],O=C([O-])/C=C/CC(=O)O	O=C([O-])/C=C/CC(=O)[O-]	mol22527	O=C(O)/C=C/CC(=O)O
2.15	AttenGpKa training set	0	-1	O=C(O)/C=C(/O)C(=O)O	O=C(O)/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)O,O=C([O-])/C=C(/O)C(=O)O	mol22530	O=C(O)/C=C(/O)C(=O)O
4.06	AttenGpKa training set	-1	-2	O=C(O)/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)O,O=C([O-])/C=C(/O)C(=O)O	O=C([O-])/C=C(/O)C(=O)[O-],O=C(O)/C=C(/[O-])C(=O)[O-],O=C([O-])/C=C(/[O-])C(=O)O	mol22530	O=C(O)/C=C(/O)C(=O)O
3.93	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)C[C@@H]1C(=O)[O-],C[C@]1(C(=O)[O-])C[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol22534	C[C@]1(C(=O)O)C[C@@H]1C(=O)O
5.3	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)C[C@@H]1C(=O)[O-],C[C@]1(C(=O)[O-])C[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	mol22534	C[C@]1(C(=O)O)C[C@@H]1C(=O)O
2.1	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)O[C@@H]1C(=O)O	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)O,C[C@]1(C(=O)O)O[C@@H]1C(=O)[O-]	mol22535	C[C@]1(C(=O)O)O[C@@H]1C(=O)O
3.63	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)O,C[C@]1(C(=O)O)O[C@@H]1C(=O)[O-]	C[C@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22535	C[C@]1(C(=O)O)O[C@@H]1C(=O)O
2.38	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)O[C@H]1C(=O)O	C[C@]1(C(=O)O)O[C@H]1C(=O)[O-],C[C@]1(C(=O)[O-])O[C@H]1C(=O)O	mol22536	C[C@]1(C(=O)O)O[C@H]1C(=O)O
4.14	AttenGpKa training set	-1	-2	C[C@]1(C(=O)O)O[C@H]1C(=O)[O-],C[C@]1(C(=O)[O-])O[C@H]1C(=O)O	C[C@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22536	C[C@]1(C(=O)O)O[C@H]1C(=O)O
3.2	AttenGpKa training set	-1	-2	O=C(O)C[C@@H]1O[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1O[C@@H]1C(=O)O	O=C([O-])C[C@@H]1O[C@@H]1C(=O)[O-]	mol22537	O=C(O)C[C@@H]1O[C@@H]1C(=O)O
5.29	AttenGpKa training set	-1	-2	O=C(O)C[C@@H]1O[C@@H]1C(=O)[O-],O=C([O-])C[C@@H]1O[C@@H]1C(=O)O	O=C([O-])C[C@@H]1O[C@@H]1C(=O)[O-]	mol22537	O=C(O)C[C@@H]1O[C@@H]1C(=O)O
1.52	AttenGpKa training set	0	-1	O=C(O)/C(O)=C(/O)C(=O)O	O=C([O-])/C(O)=C(/O)C(=O)O,O=C(O)/C([O-])=C(/O)C(=O)O	mol22539	O=C(O)/C(O)=C(/O)C(=O)O
3.4	AttenGpKa training set	-1	-2	O=C([O-])/C(O)=C(/O)C(=O)O,O=C(O)/C([O-])=C(/O)C(=O)O	O=C([O-])/C([O-])=C(/O)C(=O)O,O=C(O)/C([O-])=C(/[O-])C(=O)O,O=C([O-])/C(O)=C(/O)C(=O)[O-],O=C(O)/C([O-])=C(/O)C(=O)[O-]	mol22539	O=C(O)/C(O)=C(/O)C(=O)O
1.345	AttenGpKa training set	0	-1	O=C(O)/C(O)=C(\O)C(=O)O	O=C([O-])/C(O)=C(\O)C(=O)O,O=C(O)/C([O-])=C(\O)C(=O)O	mol22540	O=C(O)/C(O)=C(\O)C(=O)O
3.48	AttenGpKa training set	-1	-2	O=C([O-])/C(O)=C(\O)C(=O)O,O=C(O)/C([O-])=C(\O)C(=O)O	O=C([O-])/C([O-])=C(\O)C(=O)O,O=C(O)/C([O-])=C(\[O-])C(=O)O,O=C([O-])/C(O)=C(\O)C(=O)[O-],O=C(O)/C([O-])=C(\O)C(=O)[O-]	mol22540	O=C(O)/C(O)=C(\O)C(=O)O
1.72	AttenGpKa training set	0	-1	O=C(O)/C=C(/Cl)C(=O)O	O=C([O-])/C=C(/Cl)C(=O)O,O=C(O)/C=C(/Cl)C(=O)[O-]	mol22542	O=C(O)/C=C(/Cl)C(=O)O
3.86	AttenGpKa training set	-1	-2	O=C([O-])/C=C(/Cl)C(=O)O,O=C(O)/C=C(/Cl)C(=O)[O-]	O=C([O-])/C=C(/Cl)C(=O)[O-]	mol22542	O=C(O)/C=C(/Cl)C(=O)O
3.69	AttenGpKa training set	0	-1	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
6.82	AttenGpKa training set	-1	-2	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22546	C[C@@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
4.4	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol22547	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1
5.45	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CC[C@@H](C(=O)O)C1	mol22547	O=C(O)[C@@H]1CC[C@@H](C(=O)O)C1
3.78	AttenGpKa training set	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	mol22548	CC1(C)[C@H](C(=O)O)[C@H]1C(=O)O
5.24	AttenGpKa training set	-1	-2	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)O	CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	mol22548	CC1(C)[C@H](C(=O)O)[C@H]1C(=O)O
3.7	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	mol22549	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O
5.24	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(C)C(=O)[O-]	mol22549	C[C@]1(C(=O)O)C[C@]1(C)C(=O)O
4.23	AttenGpKa training set	-1	-2	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22551	C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
5.65	AttenGpKa training set	-1	-2	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O,C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-]	C[C@@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22551	C[C@@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
3.93	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22552	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
5.51	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22552	C[C@H]1[C@H](C(=O)O)[C@@]1(C)C(=O)O
3.09	AttenGpKa training set	0	-1	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O	mol22553	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
7.91	AttenGpKa training set	-1	-2	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)[O-],C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)O	C[C@H]1[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22553	C[C@H]1[C@@H](C(=O)O)[C@@]1(C)C(=O)O
4.55	AttenGpKa training set	0	-1	COC(=O)[C@H](O)[C@@H](O)C(=O)O	COC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	mol22555	COC(=O)C(O)C(O)C(=O)O
2.85	AttenGpKa training set	-1	-2	O=C([O-])C1=CCC=C(C(=O)O)O1	O=C([O-])C1=CCC=C(C(=O)[O-])O1	mol22556	O=C(O)C1=CCC=C(C(=O)O)O1
4.05	AttenGpKa training set	-1	-2	O=C([O-])C1=CCC=C(C(=O)O)O1	O=C([O-])C1=CCC=C(C(=O)[O-])O1	mol22556	O=C(O)C1=CCC=C(C(=O)O)O1
5.81	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)[O-]	mol22557	O=C(O)C1CC=CC[C@@H]1C(=O)O
3.95	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC=CC[C@@H]1C(=O)O	O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)O	mol22557	O=C(O)C1CC=CC[C@@H]1C(=O)O
4.44	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@@H](C(=O)O)CC1	mol22558	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
5.79	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@@H](C(=O)O)CC1	mol22558	O=C(O)[C@H]1CC[C@@H](C(=O)O)CC1
4.23	AttenGpKa training set	-1	-2	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)O	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22559	C[C@H]1[C@](C)(C(=O)O)[C@]1(C)C(=O)O
6.74	AttenGpKa training set	-1	-2	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)O	C[C@H]1[C@](C)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22559	C[C@H]1[C@](C)(C(=O)O)[C@]1(C)C(=O)O
3.77	AttenGpKa training set	0	-1	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)O	mol22561	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O
5.42	AttenGpKa training set	-1	-2	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)O	CC1[C@](C)(C(=O)[O-])[C@@]1(C)C(=O)[O-]	mol22561	CC1[C@](C)(C(=O)O)[C@@]1(C)C(=O)O
4.18	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol22562	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1
5.42	AttenGpKa training set	0	-1	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1	O=C([O-])[C@H]1CC[C@H](C(=O)O)CC1	mol22562	O=C(O)[C@H]1CC[C@H](C(=O)O)CC1
4.31	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	mol22563	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1
5.73	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1CCC[C@@H](C(=O)O)C1	O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])C1	mol22563	O=C(O)[C@@H]1CCC[C@@H](C(=O)O)C1
2.61	AttenGpKa training set	0	-1	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	mol22570	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O
4.46	AttenGpKa training set	-1	-2	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	C[C@H]1[C@H](C(=O)[O-])[C@@]1(Cl)C(=O)[O-]	mol22570	C[C@H]1[C@H](C(=O)O)[C@@]1(Cl)C(=O)O
2.72	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	mol22571	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O
4.27	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@]1(Cl)C(=O)[O-]	mol22571	C[C@]1(C(=O)O)C[C@]1(Cl)C(=O)O
2.66	AttenGpKa training set	0	-1	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	mol22572	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
5.41	AttenGpKa training set	-1	-2	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)O,C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)[O-]	C[C@@H]1[C@@H](C(=O)[O-])[C@@]1(Cl)C(=O)[O-]	mol22572	C[C@@H]1[C@@H](C(=O)O)[C@@]1(Cl)C(=O)O
2.95	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	mol22573	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
5.25	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)O,C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)[O-]	C[C@]1(C(=O)[O-])C[C@@]1(Cl)C(=O)[O-]	mol22573	C[C@]1(C(=O)O)C[C@@]1(Cl)C(=O)O
4.7	AttenGpKa training set	-1	-2	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)O	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	mol22574	COC(C(=O)O)C(OC)C(=O)O
2.76	AttenGpKa training set	0	-1	CO[C@@H](C(=O)O)[C@@H](OC)C(=O)O	CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)O	mol22574	COC(C(=O)O)C(OC)C(=O)O
2.9	AttenGpKa training set	0	-1	O=C(O)[C@@H](S)[C@H](S)C(=O)O	O=C(O)[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)O	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O
4.5	AttenGpKa training set	-1	-2	O=C(O)[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)O	O=C([O-])[C@@H]([S-])[C@H](S)C(=O)O,O=C([O-])[C@@H](S)[C@H](S)C(=O)[O-],O=C(O)[C@@H]([S-])[C@H](S)C(=O)[O-],O=C(O)[C@@H]([S-])[C@H]([S-])C(=O)O	mol22576	O=C(O)[C@@H](S)[C@H](S)C(=O)O
5.74	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2	mol22579	O=C(O)[C@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
4.06	AttenGpKa training set	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	O=C([O-])[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2	mol22579	O=C(O)[C@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
7.04	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol22580	O=C(O)[C@@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
4.25	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	O=C([O-])[C@@H]1[C@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	mol22580	O=C(O)[C@@H]1[C@H](C(=O)O)C2C=C[C@H]1C2
2.78	AttenGpKa training set	-1	-2	CC1C=C(C(=O)[O-])OC(C(=O)O)=C1	CC1C=C(C(=O)[O-])OC(C(=O)[O-])=C1	mol22581	CC1C=C(C(=O)O)OC(C(=O)O)=C1
4.0	AttenGpKa training set	-1	-2	CC1C=C(C(=O)[O-])OC(C(=O)O)=C1	CC1C=C(C(=O)[O-])OC(C(=O)[O-])=C1	mol22581	CC1C=C(C(=O)O)OC(C(=O)O)=C1
3.53	AttenGpKa training set	0	-1	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)O	mol22586	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O
5.03	AttenGpKa training set	-1	-2	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)O	CC[C@]1(C(=O)[O-])C[C@]1(CC)C(=O)[O-]	mol22586	CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O
1.8	AttenGpKa training set	0	-1	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
3.33	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-],O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
5.7	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)O)O[C@H]1C(=O)[O-],O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	mol22589	O=C(O)C[C@@]1(C(=O)O)O[C@H]1C(=O)O
2.59	AttenGpKa training set	-1	-2	O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)O,O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
4.09	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
5.98	AttenGpKa training set	-2	-3	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)O,O=C([O-])C[C@@]1(C(=O)O)O[C@@H]1C(=O)[O-],O=C(O)C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-]	mol22590	O=C(O)C[C@@]1(C(=O)O)O[C@@H]1C(=O)O
2.91	AttenGpKa training set	0	-1	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O
5.41	AttenGpKa training set	-1	-2	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)O,C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)[O-]	C[C@H]1[C@](Cl)(C(=O)[O-])[C@]1(C)C(=O)[O-]	mol22591	C[C@H]1[C@](Cl)(C(=O)O)[C@]1(C)C(=O)O
1.45	AttenGpKa training set	0	-1	O=C(O)/C=C(/Br)C(=O)O	O=C([O-])/C=C(/Br)C(=O)O,O=C(O)/C=C(/Br)C(=O)[O-]	mol22592	O=C(O)/C=C(/Br)C(=O)O
4.62	AttenGpKa training set	-1	-2	O=C([O-])/C=C(/Br)C(=O)O,O=C(O)/C=C(/Br)C(=O)[O-]	O=C([O-])/C=C(/Br)C(=O)[O-]	mol22592	O=C(O)/C=C(/Br)C(=O)O
1.46	AttenGpKa training set	0	-1	O=C(O)/C=C(\Br)C(=O)O	O=C(O)/C=C(\Br)C(=O)[O-],O=C([O-])/C=C(\Br)C(=O)O	mol22593	O=C(O)/C=C(\Br)C(=O)O
3.57	AttenGpKa training set	-1	-2	O=C(O)/C=C(\Br)C(=O)[O-],O=C([O-])/C=C(\Br)C(=O)O	O=C([O-])/C=C(\Br)C(=O)[O-]	mol22593	O=C(O)/C=C(\Br)C(=O)O
2.13	AttenGpKa training set	-1	-2	O=C(O)c1cc(=O)c(O)c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c(O)c(C(=O)O)o1,O=C(O)c1cc(=O)c([O-])c(C(=O)O)o1	O=C(O)c1cc(=O)c([O-])c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1,O=C([O-])c1cc(=O)c(O)c(C(=O)[O-])o1	mol9943	O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
10.1	AttenGpKa training set	-2	-3	O=C(O)c1cc(=O)c([O-])c(C(=O)[O-])o1,O=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1,O=C([O-])c1cc(=O)c(O)c(C(=O)[O-])o1	O=C([O-])c1cc(=O)c([O-])c(C(=O)[O-])o1	mol9943	O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
1.58	AttenGpKa training set	0	-1	O=C(O)C(=O)[C@H]1CCCC[C@@H]1C(=O)O	O=C([O-])C(=O)[C@H]1CCCC[C@@H]1C(=O)O,O=C(O)C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	mol22599	O=C(O)C(=O)C1CCCCC1C(=O)O
3.6	AttenGpKa training set	0	-1	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)O	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)[O-]	mol22603	CCC[C@H](C(=O)O)[C@@H](CCC)C(=O)O
3.31	AttenGpKa training set	0	-1	CCC[C@H](C(=O)O)[C@H](CCC)C(=O)O	CCC[C@H](C(=O)[O-])[C@H](CCC)C(=O)O	mol22604	CCCC(C(=O)O)C(CCC)C(=O)O
3.72	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C(O)[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@H]1C[C@@]1(C(=O)O)c1ccccc1	mol22605	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1
5.14	AttenGpKa training set	-1	-2	O=C(O)[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1,O=C([O-])[C@H]1C[C@@]1(C(=O)O)c1ccccc1	O=C([O-])[C@H]1C[C@@]1(C(=O)[O-])c1ccccc1	mol22605	O=C(O)[C@H]1C[C@@]1(C(=O)O)c1ccccc1
3.68	AttenGpKa training set	0	-1	CC[C@H](C)OC(=O)[C@@H](O)[C@@H](O)C(=O)O	CC[C@H](C)OC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	mol22606	CCC(C)OC(=O)[C@@H](O)[C@@H](O)C(=O)O
3.38	AttenGpKa training set	0	-1	CC[C@@H](C)OC(=O)[C@@H](O)[C@H](O)C(=O)O	CC[C@@H](C)OC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	mol22607	CCC(C)OC(=O)[C@@H](O)[C@H](O)C(=O)O
3.53	AttenGpKa training set	0	-1	C[C@@H](C(=O)O)[C@H](C(=O)O)c1ccccc1	C[C@@H](C(=O)[O-])[C@H](C(=O)O)c1ccccc1,C[C@@H](C(=O)O)[C@H](C(=O)[O-])c1ccccc1	mol22609	CC(C(=O)O)C(C(=O)O)c1ccccc1
2.81	AttenGpKa training set	0	-1	O=C(O)CSC(=O)SCC(=O)O	O=C([O-])CSC(=O)SCC(=O)O	mol22613	O=C(O)CSC(=O)SCC(=O)O
5.51	AttenGpKa training set	-1	-2	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]2O1	mol22614	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1
3.34	AttenGpKa training set	0	-1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@H](C(=O)O)C[C@@H]2O1	mol22614	O=C1C[C@@H]2[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2O1
5.97	AttenGpKa training set	-1	-2	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@@H]2O1	mol22615	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1
3.91	AttenGpKa training set	0	-1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)[O-])C[C@@H]2O1,O=C1C[C@@H]2[C@@H](C(=O)[O-])[C@@H](C(=O)O)C[C@@H]2O1	mol22615	O=C1C[C@@H]2[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@@H]2O1
6.99	AttenGpKa training set	-1	-2	O=C([O-])CC1(CC(=O)O)CCCCCC1	O=C([O-])CC1(CC(=O)[O-])CCCCCC1	mol22616	O=C(O)CC1(CC(=O)O)CCCCCC1
3.55	AttenGpKa training set	0	-1	O=C(O)CC1(CC(=O)O)CCCCCC1	O=C([O-])CC1(CC(=O)O)CCCCCC1	mol22616	O=C(O)CC1(CC(=O)O)CCCCCC1
6.74	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21
4.28	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)O)[C@H]21,O=C(O)[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	O=C([O-])[C@H]1CO[C@@H]2OCC[C@@H](C(=O)[O-])[C@H]21	mol22620	O=C(O)[C@H]1COC2OCC[C@@H](C(=O)O)[C@H]21
3.84	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
6.28	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@]1(C(=O)[O-])c1ccccc1	mol22621	C[C@]1(C(=O)O)C[C@]1(C(=O)O)c1ccccc1
3.61	AttenGpKa training set	0	-1	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1	mol22622	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
5.33	AttenGpKa training set	-1	-2	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)O)c1ccccc1,C[C@]1(C(=O)O)C[C@@]1(C(=O)[O-])c1ccccc1	C[C@]1(C(=O)[O-])C[C@@]1(C(=O)[O-])c1ccccc1	mol22622	C[C@]1(C(=O)O)C[C@@]1(C(=O)O)c1ccccc1
3.1	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)O)S1	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S1	mol22623	CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1
4.2	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)O)S1	CC1(C)S[C@H](C(=O)[O-])[C@@H](C(=O)[O-])S1	mol22623	CC1(C)S[C@H](C(=O)O)[C@@H](C(=O)O)S1
3.1	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1
4.8	AttenGpKa training set	-1	-2	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)[O-])S1	CC1(C)S[C@H](C(=O)[O-])[C@H](C(=O)[O-])S1	mol22624	CC1(C)S[C@H](C(=O)O)[C@H](C(=O)O)S1
-0.3	AttenGpKa training set	1	0	Cc1ccc([NH+](CC(=O)O)CC(=O)O)cc1	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1,Cc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.21	AttenGpKa training set	0	-1	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1,Cc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1	Cc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
5.24	AttenGpKa training set	-1	-2	Cc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,Cc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	mol22625	Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.59	AttenGpKa training set	0	-1	O=C(O)CSC(=S)SCC(=O)O	O=C([O-])CSC(=S)SCC(=O)O	mol22627	O=C(O)CSC(=S)SCC(=O)O
0.2	AttenGpKa training set	1	0	O=C(O)C[NH+](CC(=O)O)c1ccc(F)cc1	O=C(O)CN(CC(=O)O)c1ccc(F)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
2.43	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc(F)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(F)cc1	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(F)cc1,O=C([O-])CN(CC(=O)O)c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
4.9	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(F)cc1,O=C([O-])CN(CC(=O)O)c1ccc(F)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(F)cc1	mol22628	O=C(O)CN(CC(=O)O)c1ccc(F)cc1
3.43	AttenGpKa training set	-1	-2	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
4.58	AttenGpKa training set	-2	-3	O=C(O)C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)[O-])C(=O)O,O=C([O-])C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-]	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
5.85	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
7.16	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-],O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	mol22630	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
-1.3	AttenGpKa training set	1	0	COc1ccc([NH+](CC(=O)O)CC(=O)O)cc1	COc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc(N(CC(=O)O)CC(=O)O)cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
2.41	AttenGpKa training set	0	-1	COc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1,COc1ccc(N(CC(=O)O)CC(=O)O)cc1	COc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
5.16	AttenGpKa training set	-1	-2	COc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1,COc1ccc(N(CC(=O)[O-])CC(=O)O)cc1	COc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1	mol22631	COc1ccc(N(CC(=O)O)CC(=O)O)cc1
0.5	AttenGpKa training set	1	0	O=C(O)C[NH+](CC(=O)O)c1ccc(Cl)cc1	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
2.38	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(Cl)cc1	O=C([O-])CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
4.84	AttenGpKa training set	-1	-2	O=C([O-])CN(CC(=O)O)c1ccc(Cl)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(Cl)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(Cl)cc1	mol22632	O=C(O)CN(CC(=O)O)c1ccc(Cl)cc1
3.39	AttenGpKa training set	0	-1	O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1,O=C([O-])C[NH+](CC(=O)O)c1ccc2ccccc2c1	O=C([O-])CN(CC(=O)O)c1ccc2ccccc2c1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc2ccccc2c1	mol22639	O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1
3.29	AttenGpKa training set	0	-1	O=C([O-])C[NH+](CC(=O)O)c1cccc2ccccc12,O=C(O)CN(CC(=O)O)c1cccc2ccccc12	O=C([O-])C[NH+](CC(=O)[O-])c1cccc2ccccc12,O=C([O-])CN(CC(=O)O)c1cccc2ccccc12	mol22640	O=C(O)CN(CC(=O)O)c1cccc2ccccc12
2.0	AttenGpKa training set	-1	-2	O=C([O-])C(Br)(Br)C(=O)O	O=C([O-])C(Br)(Br)C(=O)[O-]	mol22641	O=C(O)C(Br)(Br)C(=O)O
0.0	AttenGpKa training set	0	-1	O=C(O)C(Br)(Br)C(=O)O	O=C([O-])C(Br)(Br)C(=O)O	mol22641	O=C(O)C(Br)(Br)C(=O)O
5.63	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)[O-])[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
4.45	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
6.0	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@@H]3CC(=O)[O-])[C@H]21	mol22642	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
4.46	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)[O-])[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@@H]3CC(=O)O)[C@H]21	mol22643	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]3CC(=O)O)[C@H]21
6.06	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22644	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21
4.25	AttenGpKa training set	0	-1	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	mol22644	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@H]3CC(=O)O)[C@H]21
6.22	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22645	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21
4.69	AttenGpKa training set	-1	-2	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)O)[C@H]21,C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@H]3CC(=O)[O-])[C@H]21	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H]([C@@H](C(=O)[O-])[C@H]3CC(=O)[O-])[C@H]21	mol22645	C[C@@H]1CC[C@H](C)[C@H]2[C@H]3C[C@H](C(C(=O)O)[C@H]3CC(=O)O)[C@H]21
4.27	AttenGpKa training set	0	-1	COC(=O)[C@](C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1	COC(=O)[C@](C)(CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22646	COC(=O)C(C)(CCC(=O)O)c1ccc([N+](=O)[O-])cc1
5.92	AttenGpKa training set	-1	-2	CC[C@](CCC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1,CC[C@](CCC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	CC[C@](CCC(=O)[O-])(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22647	CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.3	AttenGpKa training set	0	-1	CC[C@](CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@](CCC(=O)[O-])(C(=O)O)c1ccc([N+](=O)[O-])cc1,CC[C@](CCC(=O)O)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22647	CCC(CCC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.7	AttenGpKa training set	0	-1	CC[C@@](CC(=O)OC)(C(=O)O)c1ccc([N+](=O)[O-])cc1	CC[C@@](CC(=O)OC)(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol22652	CCC(CC(=O)OC)(C(=O)O)c1ccc([N+](=O)[O-])cc1
3.4	AttenGpKa training set	-1	-2	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)O)c1ccccc1S(=O)(=O)[O-],O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)O	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-]	mol22656	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)O
6.29	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)O,O=C([O-])C[NH+](CC(=O)[O-])c1ccccc1S(=O)(=O)[O-],O=C([O-])CN(CC(=O)O)c1ccccc1S(=O)(=O)[O-]	O=C([O-])CN(CC(=O)[O-])c1ccccc1S(=O)(=O)[O-]	mol22656	O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)O
2.31	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1	mol22657	O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
4.54	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)O)cc1,O=C([O-])C[NH+](CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CN(CC(=O)O)c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])CN(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1	mol22657	O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)cc1
2.36	AttenGpKa training set	-1	-2	O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	mol22658	O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1
4.79	AttenGpKa training set	-2	-3	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)O)c1,O=C([O-])CN(CC(=O)O)c1cccc(S(=O)(=O)[O-])c1,O=C([O-])C[NH+](CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	O=C([O-])CN(CC(=O)[O-])c1cccc(S(=O)(=O)[O-])c1	mol22658	O=C(O)CN(CC(=O)O)c1cccc(S(=O)(=O)O)c1
4.85	AttenGpKa training set	0	-1	CO/C=C\C(=O)O	CO/C=C\C(=O)[O-]	mol22668	CO/C=C\C(=O)O
2.58	AttenGpKa training set	0	-1	O=C(O)/C=C\[N+](=O)[O-]	O=C([O-])/C=C\[N+](=O)[O-]	mol22669	O=C(O)/C=C\[N+](=O)[O-]
3.27	AttenGpKa training set	1	0	C[N+](C)(C)CCC(=O)O	C[N+](C)(C)CCC(=O)[O-]	mol22670	C[N+](C)(C)CCC(=O)O
3.62	AttenGpKa training set	1	0	C[N+]1(C)CCC(C(=O)O)CC1	C[N+]1(C)CCC(C(=O)[O-])CC1	mol22674	C[N+]1(C)CCC(C(=O)O)CC1
3.18	AttenGpKa training set	1	0	C[N+]1(C)CCC[C@@H](C(=O)O)C1	C[N+]1(C)CCC[C@@H](C(=O)[O-])C1	mol22675	C[N+]1(C)CCCC(C(=O)O)C1
1.72	AttenGpKa training set	1	0	C[N+]1(C)CCCC[C@@H]1C(=O)O	C[N+]1(C)CCCC[C@@H]1C(=O)[O-]	mol22676	C[N+]1(C)CCCCC1C(=O)O
1.66	AttenGpKa training set	1	0	C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)O	C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)[O-]	mol22681	C[N+]12CCC(CC1)CC2C(=O)O
3.32	AttenGpKa training set	1	0	C[N@+]12CC[C@](C(=O)O)(CC1)CC2	C[N@+]12CC[C@](C(=O)[O-])(CC1)CC2	mol22682	C[N+]12CCC(C(=O)O)(CC1)CC2
3.27	AttenGpKa training set	1	0	C[N@+]12CC[C@H](CC1)[C@@H](C(=O)O)C2	C[N@+]12CC[C@H](CC1)[C@@H](C(=O)[O-])C2	mol22683	C[N+]12CCC(CC1)C(C(=O)O)C2
2.67	AttenGpKa training set	0	-1	CCSC(=O)SCC(=O)O	CCSC(=O)SCC(=O)[O-]	mol22685	CCSC(=O)SCC(=O)O
1.75	AttenGpKa training set	1	0	CCCCCCCCCC[N+](C)(C)[C@H](C)C(=O)O	CCCCCCCCCC[N+](C)(C)[C@H](C)C(=O)[O-]	mol12057	CCCCCCCCCC[N+](C)(C)C(C)C(=O)O
4.193	AttenGpKa training set	0	-1	[2H]c1cccc([2H])c1C(=O)O	[2H]c1cccc([2H])c1C(=O)[O-]	mol22686	[2H]c1cccc([2H])c1C(=O)O
4.203	AttenGpKa training set	0	-1	[2H]c1c([2H])c([2H])c(C(=O)O)c([2H])c1[2H]	[2H]c1c([2H])c([2H])c(C(=O)[O-])c([2H])c1[2H]	mol22687	[2H]c1c([2H])c([2H])c(C(=O)O)c([2H])c1[2H]
0.98	AttenGpKa training set	1	0	Nc1cc[nH+]c(C(=O)O)c1,[NH3+]c1ccnc(C(=O)O)c1,[NH3+]c1cc[nH+]c(C(=O)[O-])c1	Nc1cc[nH+]c(C(=O)[O-])c1,Nc1ccnc(C(=O)O)c1,[NH3+]c1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1
9.53	AttenGpKa training set	0	-1	Nc1cc[nH+]c(C(=O)[O-])c1,Nc1ccnc(C(=O)O)c1,[NH3+]c1ccnc(C(=O)[O-])c1	Nc1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1
4.34	AttenGpKa training set	0	-1	C=Cc1ccc(C(=O)O)cc1	C=Cc1ccc(C(=O)[O-])cc1	mol22689	C=Cc1ccc(C(=O)O)cc1
4.32	AttenGpKa training set	0	-1	C=Cc1cccc(C(=O)O)c1	C=Cc1cccc(C(=O)[O-])c1	mol22690	C=Cc1cccc(C(=O)O)c1
4.27	AttenGpKa training set	0	-1	CCc1cccc(C(=O)O)c1	CCc1cccc(C(=O)[O-])c1	mol22691	CCc1cccc(C(=O)O)c1
3.64	AttenGpKa training set	0	-1	O=Nc1ccccc1C(=O)O	O=Nc1ccccc1C(=O)[O-]	mol22692	O=Nc1ccccc1C(=O)O
3.27	AttenGpKa training set	0	-1	O=Nc1ccc(C(=O)O)cc1	O=Nc1ccc(C(=O)[O-])cc1	mol22693	O=Nc1ccc(C(=O)O)cc1
5.17	AttenGpKa training set	0	-1	Cc1ccc(N)cc1C(=O)O,Cc1ccc([NH3+])cc1C(=O)[O-]	Cc1ccc(N)cc1C(=O)[O-]	mol10638	Cc1ccc(N)cc1C(=O)O
3.13	AttenGpKa training set	1	0	Cc1ccc([NH3+])cc1C(=O)O	Cc1ccc(N)cc1C(=O)O,Cc1ccc([NH3+])cc1C(=O)[O-]	mol10638	Cc1ccc(N)cc1C(=O)O
3.62	AttenGpKa training set	1	0	[NH3+]Cc1cccc(C(=O)O)c1	[NH3+]Cc1cccc(C(=O)[O-])c1,NCc1cccc(C(=O)O)c1	mol22694	NCc1cccc(C(=O)O)c1
4.14	AttenGpKa training set	0	-1	O=C(O)c1cccc(CO)c1	O=C([O-])c1cccc(CO)c1	mol22695	O=C(O)c1cccc(CO)c1
4.73	AttenGpKa training set	0	-1	Nc1cc(O)cc(C(=O)O)c1,[NH3+]c1cc([O-])cc(C(=O)O)c1,[NH3+]c1cc(O)cc(C(=O)[O-])c1	Nc1cc(O)cc(C(=O)[O-])c1,Nc1cc([O-])cc(C(=O)O)c1,[NH3+]c1cc([O-])cc(C(=O)[O-])c1	mol22697	Nc1cc(O)cc(C(=O)O)c1
4.83	AttenGpKa training set	0	-1	[NH3+]c1cc(C(=O)[O-])ccc1O,Nc1cc(C(=O)O)ccc1O,[NH3+]c1cc(C(=O)O)ccc1[O-]	Nc1cc(C(=O)[O-])ccc1O,Nc1cc(C(=O)O)ccc1[O-],[NH3+]c1cc(C(=O)[O-])ccc1[O-]	mol22698	Nc1cc(C(=O)O)ccc1O
1.0	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)[nH]n1,O=C([O-])c1cc(C(=O)O)[nH+][nH]1,O=C(O)c1cc(C(=O)[O-])[nH+][nH]1	O=C([O-])c1cc(C(=O)O)[nH]n1,O=C(O)c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)O)[n-]n1,O=C([O-])c1cc(C(=O)[O-])[nH+][nH]1	mol22699	O=C(O)c1cc(C(=O)O)[nH]n1
3.89	AttenGpKa training set	-1	-2	O=C([O-])c1cc(C(=O)O)[nH]n1,O=C(O)c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)O)[n-]n1,O=C([O-])c1cc(C(=O)[O-])[nH+][nH]1	O=C([O-])c1cc(C(=O)[O-])[nH]n1,O=C(O)c1cc(C(=O)[O-])[n-]n1,O=C([O-])c1cc(C(=O)O)[n-]n1	mol22699	O=C(O)c1cc(C(=O)O)[nH]n1
3.95	AttenGpKa training set	0	-1	N#CCc1cccc(C(=O)O)c1	N#CCc1cccc(C(=O)[O-])c1	mol22700	N#CCc1cccc(C(=O)O)c1
3.61	AttenGpKa training set	1	0	C[NH2+]Cc1ccc(C(=O)O)cc1	C[NH2+]Cc1ccc(C(=O)[O-])cc1,CNCc1ccc(C(=O)O)cc1	mol22706	CNCc1ccc(C(=O)O)cc1
3.87	AttenGpKa training set	1	0	[NH3+]CCc1ccc(C(=O)O)cc1	[NH3+]CCc1ccc(C(=O)[O-])cc1,NCCc1ccc(C(=O)O)cc1	mol22707	NCCc1ccc(C(=O)O)cc1
5.43	AttenGpKa training set	0	-1	COc1ccc(N)cc1C(=O)O,COc1ccc([NH3+])cc1C(=O)[O-]	COc1ccc(N)cc1C(=O)[O-]	mol22713	COc1ccc(N)cc1C(=O)O
3.3	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1C(=O)O	COc1ccc(N)cc1C(=O)O,COc1ccc([NH3+])cc1C(=O)[O-]	mol22713	COc1ccc(N)cc1C(=O)O
1.39	AttenGpKa training set	0	-1	Cc1cc(O)c(C(=O)O)c(O)c1	Cc1cc([O-])c(C(=O)O)c(O)c1,Cc1cc(O)c(C(=O)[O-])c(O)c1	mol22715	Cc1cc(O)c(C(=O)O)c(O)c1
4.12	AttenGpKa training set	0	-1	Nc1ccc(Cl)c(C(=O)O)c1,[NH3+]c1ccc(Cl)c(C(=O)[O-])c1	Nc1ccc(Cl)c(C(=O)[O-])c1	mol22720	Nc1ccc(Cl)c(C(=O)O)c1
1.94	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(C(=O)O)c1	Nc1ccc(Cl)c(C(=O)O)c1,[NH3+]c1ccc(Cl)c(C(=O)[O-])c1	mol22720	Nc1ccc(Cl)c(C(=O)O)c1
4.115	AttenGpKa training set	0	-1	[NH3+]c1cc(C(=O)[O-])ccc1Cl,Nc1cc(C(=O)O)ccc1Cl	Nc1cc(C(=O)[O-])ccc1Cl	mol22722	Nc1cc(C(=O)O)ccc1Cl
2.87	AttenGpKa training set	0	-1	O=C(O)c1cccc(O)c1Cl	O=C(O)c1cccc([O-])c1Cl,O=C([O-])c1cccc(O)c1Cl	mol22723	O=C(O)c1cccc(O)c1Cl
2.86	AttenGpKa training set	0	-1	O=C(O)c1cc(O)ccc1Cl	O=C([O-])c1cc(O)ccc1Cl,O=C(O)c1cc([O-])ccc1Cl	mol22724	O=C(O)c1cc(O)ccc1Cl
4.2	AttenGpKa training set	0	-1	O=C(O)c1cc(O)cc(Cl)c1	O=C([O-])c1cc(O)cc(Cl)c1,O=C(O)c1cc([O-])cc(Cl)c1	mol22725	O=C(O)c1cc(O)cc(Cl)c1
2.36	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1O	O=C(O)c1cccc(Cl)c1[O-],O=C([O-])c1cccc(Cl)c1O	mol22726	O=C(O)c1cccc(Cl)c1O
5.01	AttenGpKa training set	0	-1	C=COc1cc([NH3+])ccc1C(=O)[O-],C=COc1cc(N)ccc1C(=O)O	C=COc1cc(N)ccc1C(=O)[O-]	mol22737	C=COc1cc(N)ccc1C(=O)O
3.58	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(C(=O)O)cc1	CN(C)Cc1ccc(C(=O)O)cc1,C[NH+](C)Cc1ccc(C(=O)[O-])cc1	mol22738	CN(C)Cc1ccc(C(=O)O)cc1
3.96	AttenGpKa training set	-1	-2	O=C([O-])Cc1ccc(C(=O)O)c(O)c1,O=C(O)Cc1ccc(C(=O)[O-])c(O)c1,O=C(O)Cc1ccc(C(=O)O)c([O-])c1	O=C([O-])Cc1ccc(C(=O)[O-])c(O)c1,O=C([O-])Cc1ccc(C(=O)O)c([O-])c1,O=C(O)Cc1ccc(C(=O)[O-])c([O-])c1	mol22740	O=C(O)Cc1ccc(C(=O)O)c(O)c1
4.73	AttenGpKa training set	0	-1	O=C(O)/C=C/c1ccc(O)cc1O	O=C([O-])/C=C/c1ccc(O)cc1O,O=C(O)/C=C/c1ccc(O)cc1[O-],O=C(O)/C=C/c1ccc([O-])cc1O	mol22742	O=C(O)/C=C/c1ccc(O)cc1O
3.72	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1C(=O)O	O=C(O)Cc1ccccc1C(=O)[O-],O=C([O-])Cc1ccccc1C(=O)O	mol22745	O=C(O)Cc1ccccc1C(=O)O
6.05	AttenGpKa training set	-1	-2	O=C(O)Cc1ccccc1C(=O)[O-],O=C([O-])Cc1ccccc1C(=O)O	O=C([O-])Cc1ccccc1C(=O)[O-]	mol22745	O=C(O)Cc1ccccc1C(=O)O
3.18	AttenGpKa training set	0	-1	COC(=O)c1ccccc1C(=O)O	COC(=O)c1ccccc1C(=O)[O-]	mol22746	COC(=O)c1ccccc1C(=O)O
3.83	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1	COC(=O)c1ccc(C(=O)[O-])cc1	mol22748	COC(=O)c1ccc(C(=O)O)cc1
3.16	AttenGpKa training set	0	-1	Cc1cccc(C(=O)O)c1C(=O)O	Cc1cccc(C(=O)O)c1C(=O)[O-],Cc1cccc(C(=O)[O-])c1C(=O)O	mol22749	Cc1cccc(C(=O)O)c1C(=O)O
5.2	AttenGpKa training set	-1	-2	Cc1cccc(C(=O)O)c1C(=O)[O-],Cc1cccc(C(=O)[O-])c1C(=O)O	Cc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22749	Cc1cccc(C(=O)O)c1C(=O)O
4.82	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)cc(C(=O)O)c1	Cc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22750	Cc1cc(C(=O)O)cc(C(=O)O)c1
3.6	AttenGpKa training set	-1	-2	Cc1cc(C(=O)[O-])cc(C(=O)O)c1	Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol22750	Cc1cc(C(=O)O)cc(C(=O)O)c1
4.21	AttenGpKa training set	0	-1	CC(C)(O)c1ccc(C(=O)O)cc1	CC(C)(O)c1ccc(C(=O)[O-])cc1	mol22753	CC(C)(O)c1ccc(C(=O)O)cc1
4.18	AttenGpKa training set	0	-1	CC(C)(O)c1cccc(C(=O)O)c1	CC(C)(O)c1cccc(C(=O)[O-])c1	mol22754	CC(C)(O)c1cccc(C(=O)O)c1
3.58	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)ccc1C(=O)O,[NH3+]c1cc(C(=O)[O-])ccc1C(=O)O,[NH3+]c1cc(C(=O)O)ccc1C(=O)[O-]	Nc1cc(C(=O)O)ccc1C(=O)[O-],[NH3+]c1cc(C(=O)[O-])ccc1C(=O)[O-],Nc1cc(C(=O)[O-])ccc1C(=O)O	mol22760	Nc1cc(C(=O)O)ccc1C(=O)O
3.68	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc(C(=O)O)c1,[NH3+]c1cc(C(=O)[O-])cc(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])cc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22761	Nc1cc(C(=O)O)cc(C(=O)O)c1
4.515	AttenGpKa training set	0	-1	O=C(O)c1cccc(C(=O)O)c1O	O=C(O)c1cccc(C(=O)O)c1[O-],O=C([O-])c1cccc(C(=O)O)c1O	mol22765	O=C(O)c1cccc(C(=O)O)c1O
1.865	AttenGpKa training set	-1	-2	O=C(O)c1cccc(C(=O)O)c1[O-],O=C([O-])c1cccc(C(=O)O)c1O	O=C([O-])c1cccc(C(=O)[O-])c1O,O=C([O-])c1cccc(C(=O)O)c1[O-]	mol22765	O=C(O)c1cccc(C(=O)O)c1O
3.95	AttenGpKa training set	0	-1	COCOc1ccccc1C(=O)O	COCOc1ccccc1C(=O)[O-]	mol22768	COCOc1ccccc1C(=O)O
4.06	AttenGpKa training set	0	-1	O=C(O)c1cc(CO)cc(CO)c1	O=C([O-])c1cc(CO)cc(CO)c1	mol22769	O=C(O)c1cc(CO)cc(CO)c1
2.18	AttenGpKa training set	1	0	C[S+](C)c1ccccc1C(=O)O	C[S+](C)c1ccccc1C(=O)[O-]	mol22772	C[S+](C)c1ccccc1C(=O)O
4.39	AttenGpKa training set	-1	-2	O=C([O-])c1cc(F)cc(C(=O)O)c1	O=C([O-])c1cc(F)cc(C(=O)[O-])c1	mol22773	O=C(O)c1cc(F)cc(C(=O)O)c1
3.24	AttenGpKa training set	0	-1	O=C(O)c1cc(F)cc(C(=O)O)c1	O=C([O-])c1cc(F)cc(C(=O)O)c1	mol22773	O=C(O)c1cc(F)cc(C(=O)O)c1
3.1	AttenGpKa training set	0	-1	C[S@+]([O-])c1ccccc1C(=O)O	C[S@+]([O-])c1ccccc1C(=O)[O-]	mol22774	C[S+]([O-])c1ccccc1C(=O)O
2.89	AttenGpKa training set	0	-1	COc1ccc(Cl)c(C(=O)O)c1	COc1ccc(Cl)c(C(=O)[O-])c1	mol22778	COc1ccc(Cl)c(C(=O)O)c1
11.76	AttenGpKa training set	-1	-2	O=C(O)c1ccc2ccccc2c1[O-],O=C([O-])c1ccc2ccccc2c1O	O=C([O-])c1ccc2ccccc2c1[O-]	mol22798	O=C(O)c1ccc2ccccc2c1O
3.86	AttenGpKa training set	0	-1	O=C(O)c1ccc2ccccc2c1O	O=C(O)c1ccc2ccccc2c1[O-],O=C([O-])c1ccc2ccccc2c1O	mol22798	O=C(O)c1ccc2ccccc2c1O
4.36	AttenGpKa training set	0	-1	COC(=O)c1ccccc1CC(=O)O	COC(=O)c1ccccc1CC(=O)[O-]	mol22822	COC(=O)c1ccccc1CC(=O)O
4.12	AttenGpKa training set	0	-1	COC(=O)Cc1ccccc1C(=O)O	COC(=O)Cc1ccccc1C(=O)[O-]	mol22823	COC(=O)Cc1ccccc1C(=O)O
3.64	AttenGpKa training set	1	0	C[N+](C)(C)Cc1ccc(C(=O)O)cc1	C[N+](C)(C)Cc1ccc(C(=O)[O-])cc1	mol22830	C[N+](C)(C)Cc1ccc(C(=O)O)cc1
3.21	AttenGpKa training set	0	-1	O=C([O-])c1c(F)c(F)[nH+]c(F)c1F,O=C(O)c1c(F)c(F)nc(F)c1F	O=C([O-])c1c(F)c(F)nc(F)c1F	mol22831	O=C(O)c1c(F)c(F)nc(F)c1F
3.03	AttenGpKa training set	0	-1	O=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1	O=Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol22832	O=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1
4.0	AttenGpKa training set	0	-1	O=Cc1ccc([N+](=O)[O-])cc1C(=O)O	O=Cc1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol22833	O=Cc1ccc([N+](=O)[O-])cc1C(=O)O
4.26	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(N)c1,COC(=O)c1ccc(C(=O)[O-])c([NH3+])c1	COC(=O)c1ccc(C(=O)[O-])c(N)c1	mol22835	COC(=O)c1ccc(C(=O)O)c(N)c1
2.7	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(O)c(C(=O)O)c1	CC(=O)Nc1ccc(O)c(C(=O)[O-])c1,CC(=O)Nc1ccc([O-])c(C(=O)O)c1	mol22837	CC(=O)Nc1ccc(O)c(C(=O)O)c1
12.9	AttenGpKa training set	-1	-2	CC(=O)Nc1ccc(O)c(C(=O)[O-])c1,CC(=O)Nc1ccc([O-])c(C(=O)O)c1	CC(=O)Nc1ccc([O-])c(C(=O)[O-])c1	mol22837	CC(=O)Nc1ccc(O)c(C(=O)O)c1
4.67	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc(C(=O)O)c1	COc1cc(C(=O)[O-])cc(C(=O)O)c1	mol22843	COc1cc(C(=O)O)cc(C(=O)O)c1
3.46	AttenGpKa training set	-1	-2	COc1cc(C(=O)[O-])cc(C(=O)O)c1	COc1cc(C(=O)[O-])cc(C(=O)[O-])c1	mol22843	COc1cc(C(=O)O)cc(C(=O)O)c1
3.7	AttenGpKa training set	0	-1	COCOc1c(C)cccc1C(=O)O	COCOc1c(C)cccc1C(=O)[O-]	mol22844	COCOc1c(C)cccc1C(=O)O
3.99	AttenGpKa training set	0	-1	O=C(O)c1cccc(-c2ccccc2)c1	O=C([O-])c1cccc(-c2ccccc2)c1	mol22858	O=C(O)c1cccc(-c2ccccc2)c1
2.76	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccccc1C(=O)O	CS(=O)(=O)c1ccccc1C(=O)[O-]	mol22861	CS(=O)(=O)c1ccccc1C(=O)O
2.09	AttenGpKa training set	0	-1	O=C(O)c1cccc(Cl)c1[N+](=O)[O-]	O=C([O-])c1cccc(Cl)c1[N+](=O)[O-]	mol22863	O=C(O)c1cccc(Cl)c1[N+](=O)[O-]
1.82	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]	O=C([O-])c1cc(Cl)ccc1[N+](=O)[O-]	mol22865	O=C(O)c1cc(Cl)ccc1[N+](=O)[O-]
2.0	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]	O=C([O-])c1ccc(Cl)cc1[N+](=O)[O-]	mol22866	O=C(O)c1ccc(Cl)cc1[N+](=O)[O-]
4.02	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@]23CCC[C@H]2C3)cc1	O=C([O-])c1ccc([C@]23CCC[C@H]2C3)cc1	mol11826	O=C(O)c1ccc(C23CCCC2C3)cc1
3.2	AttenGpKa training set	0	-1	O=C(O)c1ccc2cccc(O)c2c1O	O=C(O)c1ccc2cccc([O-])c2c1O,O=C([O-])c1ccc2cccc(O)c2c1O,O=C(O)c1ccc2cccc(O)c2c1[O-]	mol22882	O=C(O)c1ccc2cccc(O)c2c1O
12.0	AttenGpKa training set	-2	-3	O=C([O-])c1ccc2cccc([O-])c2c1O,O=C(O)c1ccc2cccc([O-])c2c1[O-],O=C([O-])c1ccc2cccc(O)c2c1[O-]	O=C([O-])c1ccc2cccc([O-])c2c1[O-]	mol22882	O=C(O)c1ccc2cccc(O)c2c1O
5.6	AttenGpKa training set	-1	-2	O=C(O)c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c(O)cccc12,O=C(O)c1ccc(O)c2c([O-])cccc12	O=C(O)c1ccc([O-])c2c([O-])cccc12,O=C([O-])c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c([O-])cccc12	mol22883	O=C(O)c1ccc(O)c2c(O)cccc12
8.2	AttenGpKa training set	-1	-2	O=C(O)c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c(O)cccc12,O=C(O)c1ccc(O)c2c([O-])cccc12	O=C(O)c1ccc([O-])c2c([O-])cccc12,O=C([O-])c1ccc([O-])c2c(O)cccc12,O=C([O-])c1ccc(O)c2c([O-])cccc12	mol22883	O=C(O)c1ccc(O)c2c(O)cccc12
1.68	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)ccc(O)c1Cl	O=C([O-])c1c(Cl)ccc(O)c1Cl,O=C(O)c1c(Cl)ccc([O-])c1Cl	mol22886	O=C(O)c1c(Cl)ccc(O)c1Cl
4.15	AttenGpKa training set	0	-1	CCOC(=O)Cc1ccccc1C(=O)O	CCOC(=O)Cc1ccccc1C(=O)[O-]	mol22906	CCOC(=O)Cc1ccccc1C(=O)O
3.87	AttenGpKa training set	1	0	C[N+](C)(C)CCc1ccc(C(=O)O)cc1	C[N+](C)(C)CCc1ccc(C(=O)[O-])cc1	mol22910	C[N+](C)(C)CCc1ccc(C(=O)O)cc1
3.27	AttenGpKa training set	1	0	CC[N+](C)(CC)c1cccc(C(=O)O)c1	CC[N+](C)(CC)c1cccc(C(=O)[O-])c1	mol22911	CC[N+](C)(CC)c1cccc(C(=O)O)c1
3.12	AttenGpKa training set	0	-1	NC(=O)c1cc(C(=O)O)ccc1C(=O)O	NC(=O)c1cc(C(=O)O)ccc1C(=O)[O-],NC(=O)c1cc(C(=O)[O-])ccc1C(=O)O	mol22912	NC(=O)c1cc(C(=O)O)ccc1C(=O)O
3.36	AttenGpKa training set	0	-1	NC(=O)c1ccc(C(=O)O)cc1C(=O)O	NC(=O)c1ccc(C(=O)[O-])cc1C(=O)O,NC(=O)c1ccc(C(=O)O)cc1C(=O)[O-]	mol22913	NC(=O)c1ccc(C(=O)O)cc1C(=O)O
3.35	AttenGpKa training set	0	-1	C[NH+](C)c1cc(C(=O)O)ccc1C(=O)[O-],CN(C)c1cc(C(=O)O)ccc1C(=O)O,C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)O	CN(C)c1cc(C(=O)O)ccc1C(=O)[O-],C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)[O-],CN(C)c1cc(C(=O)[O-])ccc1C(=O)O	mol22915	CN(C)c1cc(C(=O)O)ccc1C(=O)O
4.44	AttenGpKa training set	0	-1	CNc1cc(C(=O)OC)ccc1C(=O)O,C[NH2+]c1cc(C(=O)OC)ccc1C(=O)[O-]	CNc1cc(C(=O)OC)ccc1C(=O)[O-]	mol22917	CNc1cc(C(=O)OC)ccc1C(=O)O
3.66	AttenGpKa training set	0	-1	CCCc1ccc(C(=O)O)cc1[N+](=O)[O-]	CCCc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol22918	CCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
3.67	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]	CC(C)c1ccc(C(=O)[O-])cc1[N+](=O)[O-]	mol22919	CC(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
5.25	AttenGpKa training set	0	-1	CC(C)(C)Oc1cc(N)ccc1C(=O)O,CC(C)(C)Oc1cc([NH3+])ccc1C(=O)[O-]	CC(C)(C)Oc1cc(N)ccc1C(=O)[O-]	mol22921	CC(C)(C)Oc1cc(N)ccc1C(=O)O
2.78	AttenGpKa training set	0	-1	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1[O-],Cc1cc(C(=O)[O-])c(C)c(C(=O)O)c1O,Cc1cc(C(=O)O)c(C)c(C(=O)[O-])c1O	mol22922	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O
8.54	AttenGpKa training set	-2	-3	Cc1cc(C(=O)[O-])c(C)c(C(=O)O)c1[O-],Cc1cc(C(=O)O)c(C)c(C(=O)[O-])c1[O-],Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1O	Cc1cc(C(=O)[O-])c(C)c(C(=O)[O-])c1[O-]	mol22922	Cc1cc(C(=O)O)c(C)c(C(=O)O)c1O
4.43	AttenGpKa training set	0	-1	CCOc1ccc(C(=O)O)cc1OCC	CCOc1ccc(C(=O)[O-])cc1OCC	mol22923	CCOc1ccc(C(=O)O)cc1OCC
4.04	AttenGpKa training set	-1	-2	O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1	O=C([O-])c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol22926	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
2.88	AttenGpKa training set	0	-1	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1	O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1	mol22926	O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
3.92	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c([N+](=O)[O-])cc1O	COc1cc(C(=O)O)c([N+](=O)[O-])cc1[O-],COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1O	mol22935	COc1cc(C(=O)O)c([N+](=O)[O-])cc1O
2.0	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(O)cc1[N+](=O)[O-]	COc1cc(C(=O)O)c([O-])cc1[N+](=O)[O-],COc1cc(C(=O)[O-])c(O)cc1[N+](=O)[O-]	mol22936	COc1cc(C(=O)O)c(O)cc1[N+](=O)[O-]
2.57	AttenGpKa training set	0	-1	COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]	COc1c([O-])cc(C(=O)O)cc1[N+](=O)[O-],COc1c(O)cc(C(=O)[O-])cc1[N+](=O)[O-]	mol22937	COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
3.53	AttenGpKa training set	0	-1	COC(=O)c1cc(Cl)cc(C(=O)O)c1	COC(=O)c1cc(Cl)cc(C(=O)[O-])c1	mol22941	COC(=O)c1cc(Cl)cc(C(=O)O)c1
4.05	AttenGpKa training set	0	-1	Nc1ccc(Br)c(C(=O)O)c1,[NH3+]c1ccc(Br)c(C(=O)[O-])c1	Nc1ccc(Br)c(C(=O)[O-])c1	mol22947	Nc1ccc(Br)c(C(=O)O)c1
1.87	AttenGpKa training set	1	0	[NH3+]c1ccc(Br)c(C(=O)O)c1	Nc1ccc(Br)c(C(=O)O)c1,[NH3+]c1ccc(Br)c(C(=O)[O-])c1	mol22947	Nc1ccc(Br)c(C(=O)O)c1
4.24	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(Br)c1	O=C(O)c1ccc([O-])c(Br)c1,O=C([O-])c1ccc(O)c(Br)c1	mol22952	O=C(O)c1ccc(O)c(Br)c1
3.92	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)c(O)c1	O=C([O-])c1ccc(Br)c(O)c1,O=C(O)c1ccc(Br)c([O-])c1	mol22953	O=C(O)c1ccc(Br)c(O)c1
4.16	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@@]23CCCC[C@@H]2C3)cc1	O=C([O-])c1ccc([C@@]23CCCC[C@@H]2C3)cc1	mol11940	O=C(O)c1ccc(C23CCCCC2C3)cc1
5.5	AttenGpKa training set	0	-1	Cc1c(C(=O)O)cc(O)c2c(O)cccc12	Cc1c(C(=O)O)cc(O)c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c(O)cccc12	mol22969	Cc1c(C(=O)O)cc(O)c2c(O)cccc12
7.8	AttenGpKa training set	-1	-2	Cc1c(C(=O)O)cc(O)c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c(O)cccc12	Cc1c(C(=O)[O-])cc([O-])c2c(O)cccc12,Cc1c(C(=O)O)cc([O-])c2c([O-])cccc12,Cc1c(C(=O)[O-])cc(O)c2c([O-])cccc12	mol22969	Cc1c(C(=O)O)cc(O)c2c(O)cccc12
4.17	AttenGpKa training set	0	-1	Cc1n[nH]c(=O)n1-c1ccc(C(=O)O)cc1,Cc1[nH+][nH]c(=O)n1-c1ccc(C(=O)[O-])cc1	Cc1n[nH]c(=O)n1-c1ccc(C(=O)[O-])cc1,Cc1n[n-]c(=O)n1-c1ccc(C(=O)O)cc1	mol22970	Cc1n[nH]c(=O)n1-c1ccc(C(=O)O)cc1
3.055	AttenGpKa training set	0	-1	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)O	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)Nc1cc(C(=O)[O-])ccc1C(=O)O	mol22979	CC(=O)Nc1cc(C(=O)O)ccc1C(=O)O
2.5	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)cc(Cl)c1Cl	O=C([O-])c1cc(Cl)cc(Cl)c1Cl	mol22983	O=C(O)c1cc(Cl)cc(Cl)c1Cl
3.4	AttenGpKa training set	0	-1	O=C(O)c1cc(Cl)c(Cl)c(Cl)c1	O=C([O-])c1cc(Cl)c(Cl)c(Cl)c1	mol22984	O=C(O)c1cc(Cl)c(Cl)c(Cl)c1
3.8	AttenGpKa training set	0	-1	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)O	mol22985	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O
2.85	AttenGpKa training set	-1	-2	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)O	CC(=O)Oc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22985	CC(=O)Oc1c(C(=O)O)cccc1C(=O)O
2.54	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1	COC(=O)c1ccc(C(=O)O)c(C(=O)[O-])c1,COC(=O)c1ccc(C(=O)[O-])c(C(=O)O)c1	mol22986	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
4.96	AttenGpKa training set	-1	-2	COC(=O)c1ccc(C(=O)O)c(C(=O)[O-])c1,COC(=O)c1ccc(C(=O)[O-])c(C(=O)O)c1	COC(=O)c1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22986	COC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
2.74	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1C(=O)O	COC(=O)c1ccc(C(=O)O)cc1C(=O)[O-],COC(=O)c1ccc(C(=O)[O-])cc1C(=O)O	mol22988	COC(=O)c1ccc(C(=O)O)cc1C(=O)O
4.11	AttenGpKa training set	-1	-2	COC(=O)c1ccc(C(=O)O)cc1C(=O)[O-],COC(=O)c1ccc(C(=O)[O-])cc1C(=O)O	COC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-]	mol22988	COC(=O)c1ccc(C(=O)O)cc1C(=O)O
2.59	AttenGpKa training set	0	-1	COC(=O)c1cc(C(=O)O)ccc1C(=O)O	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)O,COC(=O)c1cc(C(=O)O)ccc1C(=O)[O-]	mol22989	COC(=O)c1cc(C(=O)O)ccc1C(=O)O
4.0	AttenGpKa training set	-1	-2	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)O,COC(=O)c1cc(C(=O)O)ccc1C(=O)[O-]	COC(=O)c1cc(C(=O)[O-])ccc1C(=O)[O-]	mol22989	COC(=O)c1cc(C(=O)O)ccc1C(=O)O
3.28	AttenGpKa training set	0	-1	N#Cc1ccc(C(=O)O)cc1Br	N#Cc1ccc(C(=O)[O-])cc1Br	mol22993	N#Cc1ccc(C(=O)O)cc1Br
3.0	AttenGpKa training set	-1	-2	COCOc1c(C(=O)[O-])cccc1C(=O)O	COCOc1c(C(=O)[O-])cccc1C(=O)[O-]	mol22995	COCOc1c(C(=O)O)cccc1C(=O)O
2.85	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(C(=O)O)cc1OC	COc1cc(C(=O)[O-])c(C(=O)O)cc1OC	mol22996	COc1cc(C(=O)O)c(C(=O)O)cc1OC
2.77	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1	COc1cc(C(=O)[O-])c(OC)c([N+](=O)[O-])c1	mol23001	COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
2.465	AttenGpKa training set	0	-1	COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC	COc1cc(C(=O)[O-])c([N+](=O)[O-])cc1OC	mol23002	COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
3.1	AttenGpKa training set	0	-1	COc1ccc(C(=O)O)c([N+](=O)[O-])c1OC	COc1ccc(C(=O)[O-])c([N+](=O)[O-])c1OC	mol23003	COc1ccc(C(=O)O)c([N+](=O)[O-])c1OC
2.8	AttenGpKa training set	0	-1	COCOc1c(C(=O)O)cccc1[N+](=O)[O-]	COCOc1c(C(=O)[O-])cccc1[N+](=O)[O-]	mol23004	COCOc1c(C(=O)O)cccc1[N+](=O)[O-]
3.77	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(CO)c1	O=C([O-])c1cc(Br)cc(CO)c1	mol23011	O=C(O)c1cc(Br)cc(CO)c1
3.0	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)c(O)cc1O	O=C([O-])c1cc(Br)c(O)cc1O,O=C(O)c1cc(Br)c(O)cc1[O-],O=C(O)c1cc(Br)c([O-])cc1O	mol23017	O=C(O)c1cc(Br)c(O)cc1O
7.6	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)c(O)cc1O,O=C(O)c1cc(Br)c(O)cc1[O-],O=C(O)c1cc(Br)c([O-])cc1O	O=C([O-])c1cc(Br)c(O)cc1[O-],O=C([O-])c1cc(Br)c([O-])cc1O,O=C(O)c1cc(Br)c([O-])cc1[O-]	mol23017	O=C(O)c1cc(Br)c(O)cc1O
4.35	AttenGpKa training set	0	-1	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1	CC(C)(C)c1cc(C(=O)[O-])cc(C(C)(C)C)c1	mol23025	CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1
3.6	AttenGpKa training set	1	0	CC[N+](CC)(CC)c1ccc(C(=O)O)cc1	CC[N+](CC)(CC)c1ccc(C(=O)[O-])cc1	mol23028	CC[N+](CC)(CC)c1ccc(C(=O)O)cc1
3.14	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)c(NC(C)=O)c1	COC(=O)c1ccc(C(=O)[O-])c(NC(C)=O)c1	mol23029	COC(=O)c1ccc(C(=O)O)c(NC(C)=O)c1
3.59	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1NC(C)=O	COC(=O)c1ccc(C(=O)[O-])cc1NC(C)=O	mol23030	COC(=O)c1ccc(C(=O)O)cc1NC(C)=O
2.85	AttenGpKa training set	0	-1	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)O	mol23031	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O
4.31	AttenGpKa training set	-1	-2	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)[O-],CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)O	CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)[O-]	mol23031	CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O
3.37	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(=O)O)c(F)c1F	mol23034	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
1.62	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F	O=C([O-])c1c(F)c(F)c(C(=O)O)c(F)c1F	mol23034	O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F
3.61	AttenGpKa training set	-1	-2	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)O	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)[O-]	mol23035	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
1.71	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O	O=C([O-])c1c(F)c(F)c(F)c(F)c1C(=O)O	mol23035	O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
2.42	AttenGpKa training set	0	-1	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F	O=C([O-])c1c(F)c(F)c(F)c(C(=O)O)c1F	mol23036	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F
1.0	AttenGpKa training set	-1	-2	O=C([O-])c1c(F)c(F)c(F)c(C(=O)O)c1F	O=C([O-])c1c(F)c(F)c(F)c(C(=O)[O-])c1F	mol23036	O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F
3.47	AttenGpKa training set	0	-1	COC(=O)c1ccc(C(=O)O)cc1C(=O)OC	COC(=O)c1ccc(C(=O)[O-])cc1C(=O)OC	mol23039	COC(=O)c1ccc(C(=O)O)cc1C(=O)OC
2.66	AttenGpKa training set	0	-1	COc1ccc(/C=[N+](\C)[O-])c(C(=O)O)c1OC,COc1ccc(/C=[N+](\C)O)c(C(=O)[O-])c1OC	COc1ccc(/C=[N+](\C)[O-])c(C(=O)[O-])c1OC	mol23044	COc1ccc(/C=[N+](\C)[O-])c(C(=O)O)c1OC
3.8	AttenGpKa training set	0	-1	COC(=O)c1c(C(=O)O)ccc(OC)c1OC	COC(=O)c1c(C(=O)[O-])ccc(OC)c1OC	mol23051	COC(=O)c1c(C(=O)O)ccc(OC)c1OC
2.89	AttenGpKa training set	0	-1	COC(=O)c1ccc(OC)c(OC)c1C(=O)O	COC(=O)c1ccc(OC)c(OC)c1C(=O)[O-]	mol23052	COC(=O)c1ccc(OC)c(OC)c1C(=O)O
3.64	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)O)cc1	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)[O-])cc1	mol23053	O=C(c1ccccc1)c1ccc(-c2ccccc2C(=O)O)cc1
6.23	AttenGpKa training set	0	-1	O=C(Cc1ccccc1C(=O)O)c1ccccc1	O=C(Cc1ccccc1C(=O)[O-])c1ccccc1	mol23054	O=C(Cc1ccccc1C(=O)O)c1ccccc1
3.53	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccccc1C(=O)O	O=C([O-])c1ccccc1-c1ccccc1C(=O)O	mol23062	O=C(O)c1ccccc1-c1ccccc1C(=O)O
5.42	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccccc1C(=O)O	O=C([O-])c1ccccc1-c1ccccc1C(=O)O	mol23062	O=C(O)c1ccccc1-c1ccccc1C(=O)O
4.36	AttenGpKa training set	-1	-2	O=C([O-])c1cc(Br)cc(C(=O)O)c1	O=C([O-])c1cc(Br)cc(C(=O)[O-])c1	mol23067	O=C(O)c1cc(Br)cc(C(=O)O)c1
3.21	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(C(=O)O)c1	O=C([O-])c1cc(Br)cc(C(=O)O)c1	mol23067	O=C(O)c1cc(Br)cc(C(=O)O)c1
0.38	AttenGpKa training set	0	-1	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
1.1	AttenGpKa training set	0	-1	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
2.73	AttenGpKa training set	-2	-3	O=C([O-])c1oc(C(=O)O)c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)O,O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)O,O=C(O)c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
6.71	AttenGpKa training set	-3	-4	O=C([O-])c1oc(C(=O)[O-])c(C(=O)O)c1C(=O)[O-],O=C([O-])c1oc(C(=O)O)c(C(=O)[O-])c1C(=O)[O-]	O=C([O-])c1oc(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]	mol10385	O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O
1.836666667	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)ccc1[N+](=O)[O-]	O=C([O-])c1cc(Br)ccc1[N+](=O)[O-]	mol23068	O=C(O)c1cc(Br)ccc1[N+](=O)[O-]
1.926666667	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Br	O=C([O-])c1cccc([N+](=O)[O-])c1Br	mol23069	O=C(O)c1cccc([N+](=O)[O-])c1Br
2.503333333	AttenGpKa training set	0	-1	O=C(O)c1cccc(Br)c1[N+](=O)[O-]	O=C([O-])c1cccc(Br)c1[N+](=O)[O-]	mol23071	O=C(O)c1cccc(Br)c1[N+](=O)[O-]
1.85	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)cc1[N+](=O)[O-]	O=C([O-])c1ccc(Br)cc1[N+](=O)[O-]	mol23072	O=C(O)c1ccc(Br)cc1[N+](=O)[O-]
2.04	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Br	O=C([O-])c1cc([N+](=O)[O-])ccc1Br	mol23073	O=C(O)c1cc([N+](=O)[O-])ccc1Br
3.23	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c(O)c(O)c1Br	O=C([O-])c1cc(O)c(O)c(O)c1Br,O=C(O)c1cc(O)c([O-])c(O)c1Br,O=C(O)c1cc([O-])c(O)c(O)c1Br,O=C(O)c1cc(O)c(O)c([O-])c1Br	mol23080	O=C(O)c1cc(O)c(O)c(O)c1Br
3.05	AttenGpKa training set	0	-1	O=C(O)c1c(-c2ccccc2)ccc2ccccc12	O=C([O-])c1c(-c2ccccc2)ccc2ccccc12	mol23084	O=C(O)c1c(-c2ccccc2)ccc2ccccc12
1.66	AttenGpKa training set	0	-1	O=C(O)c1c(Br)ccc(O)c1Cl	O=C(O)c1c(Br)ccc([O-])c1Cl,O=C([O-])c1c(Br)ccc(O)c1Cl	mol23085	O=C(O)c1c(Br)ccc(O)c1Cl
2.7	AttenGpKa training set	0	-1	O=C(O)c1c(Cl)ccc(O)c1Br	O=C(O)c1c(Cl)ccc([O-])c1Br,O=C([O-])c1c(Cl)ccc(O)c1Br	mol23086	O=C(O)c1c(Cl)ccc(O)c1Br
4.29	AttenGpKa training set	0	-1	CCOc1cc(C(=O)O)cc(OCC)c1OCC	CCOc1cc(C(=O)[O-])cc(OCC)c1OCC	mol23120	CCOc1cc(C(=O)O)cc(OCC)c1OCC
5.54	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)[O-])c1OC	mol23121	COc1cc([N+](=O)[O-])c(C=O)c(C(=O)O)c1OC
3.8	AttenGpKa training set	0	-1	C=COc1ccc([NH2+]c2ccccc2C(=O)[O-])cc1,C=COc1ccc(Nc2ccccc2C(=O)O)cc1	C=COc1ccc(Nc2ccccc2C(=O)[O-])cc1	mol23127	C=COc1ccc(Nc2ccccc2C(=O)O)cc1
1.34	AttenGpKa training set	0	-1	Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1O	Cc1c(C)c(C(=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1O,Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1[O-]	mol23129	Cc1c(C)c(C(=O)O)c([N+](=O)[O-])c([N+](=O)[O-])c1O
3.96	AttenGpKa training set	0	-1	COC(=O)c1ccccc1-c1ccccc1C(=O)O	COC(=O)c1ccccc1-c1ccccc1C(=O)[O-]	mol23130	COC(=O)c1ccccc1-c1ccccc1C(=O)O
6.99	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	CCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	mol23141	CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
3.88	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)c(O)c1	O=C([O-])c1ccc(I)c(O)c1,O=C(O)c1ccc(I)c([O-])c1	mol23147	O=C(O)c1ccc(I)c(O)c1
4.34	AttenGpKa training set	0	-1	C=COc1ccc(N(C)c2ccccc2C(=O)O)cc1,C=COc1ccc([NH+](C)c2ccccc2C(=O)[O-])cc1	C=COc1ccc(N(C)c2ccccc2C(=O)[O-])cc1	mol23161	C=COc1ccc(N(C)c2ccccc2C(=O)O)cc1
6.17	AttenGpKa training set	0	-1	COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1	COc1ccc(C(=O)Cc2ccccc2C(=O)[O-])cc1	mol23162	COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1
1.7	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c(C(=O)[O-])c(C(=O)O)c1OC,COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)[O-])c1OC	mol23164	COc1cc([N+](=O)[O-])c(C(=O)O)c(C(=O)O)c1OC
4.0	AttenGpKa training set	0	-1	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1cccc2cccc(C(=O)[O-])c12	mol23169	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12
-0.27	AttenGpKa training set	1	0	CCN(CC)C(=O)c1cccc2cccc(C(O)=[OH+])c12,CCN(CC)C(=[OH+])c1cccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12	mol23169	CCN(CC)C(=O)c1cccc2cccc(C(=O)O)c12
1.35	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)O)c1OC	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)[O-])c1OC	mol23170	COc1cc([N+](=O)[O-])c([N+](=O)[O-])c(C(=O)O)c1OC
2.7	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)cc1Br	O=C([O-])c1ccc(Br)cc1Br	mol23185	O=C(O)c1ccc(Br)cc1Br
3.1	AttenGpKa training set	0	-1	O=C(O)c1cc(Br)cc(Br)c1	O=C([O-])c1cc(Br)cc(Br)c1	mol23186	O=C(O)c1cc(Br)cc(Br)c1
3.29	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)cc1Br	CS(=O)(=O)c1ccc(C(=O)[O-])cc1Br	mol23188	CS(=O)(=O)c1ccc(C(=O)O)cc1Br
4.12	AttenGpKa training set	0	-1	O=C([O-])c1ccc(-n2c(-c3ccccc3)[nH+][nH]c2=O)cc1,O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1	O=C(O)c1ccc(-n2c(-c3ccccc3)n[n-]c2=O)cc1,O=C([O-])c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1	mol23196	O=C(O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=O)cc1
1.89	AttenGpKa training set	0	-1	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)O	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)[O-]	mol23201	COC(=O)c1c([N+](=O)[O-])cc(OC)c(OC)c1C(=O)O
1.83	AttenGpKa training set	0	-1	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)O	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)[O-]	mol23202	COC(=O)c1c(OC)c(OC)cc([N+](=O)[O-])c1C(=O)O
4.41	AttenGpKa training set	-1	-2	O=C([O-])c1cc(I)cc(C(=O)O)c1	O=C([O-])c1cc(I)cc(C(=O)[O-])c1	mol23213	O=C(O)c1cc(I)cc(C(=O)O)c1
3.28	AttenGpKa training set	0	-1	O=C(O)c1cc(I)cc(C(=O)O)c1	O=C([O-])c1cc(I)cc(C(=O)O)c1	mol23213	O=C(O)c1cc(I)cc(C(=O)O)c1
2.8	AttenGpKa training set	0	-1	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)O	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)[O-],O=C([O-])c1ccccc1-c1ccc2ccccc2c1C(=O)O	mol23214	O=C(O)c1ccccc1-c1ccc2ccccc2c1C(=O)O
4.1	AttenGpKa training set	0	-1	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1,O=C([O-])c1ccc(-n2c(C(=O)c3ccccc3)[nH+][nH]c2=O)cc1	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[n-]c2=O)cc1,O=C([O-])c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1	mol23220	O=C(O)c1ccc(-n2c(C(=O)c3ccccc3)n[nH]c2=O)cc1
3.21	AttenGpKa training set	0	-1	O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2	O=C([O-])c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2	mol23232	O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
4.27	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
3.45	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
-1.9	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])c1c(C(=O)O)ccc2cccc(C(=O)O)c12,CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(O)=[OH+])c12,CCN(CC)C(=O)c1c(C(O)=[OH+])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
3.58	AttenGpKa training set	1	0	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)[O-])cc1	mol23236	CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)O)cc1
1.92	AttenGpKa training set	0	-1	O=C(O)c1c(Br)c(O)c(O)c(O)c1Br	O=C(O)c1c(Br)c([O-])c(O)c(O)c1Br,O=C(O)c1c(Br)c(O)c([O-])c(O)c1Br,O=C([O-])c1c(Br)c(O)c(O)c(O)c1Br	mol23239	O=C(O)c1c(Br)c(O)c(O)c(O)c1Br
3.26	AttenGpKa training set	0	-1	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)[O-])cc3c(c12)OCO3	mol23246	COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
5.1	AttenGpKa training set	0	-1	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)O)c2cccc(OC)c2c3OC)c1	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)[O-])c2cccc(OC)c2c3OC)c1	mol23258	COc1cc(OC)c(OC)c([C@@H]2OC(=O)c3c2c(C(=O)O)c2cccc(OC)c2c3OC)c1
5.31	AttenGpKa training set	0	-1	O=C(O)c1c2cccc1COCCOCCOCCOCCOC2	O=C([O-])c1c2cccc1COCCOCCOCCOCCOC2	mol23264	O=C(O)c1c2cccc1COCCOCCOCCOCCOC2
4.28	AttenGpKa training set	0	-1	O=C(O)Cc1cccc(O)c1	O=C([O-])Cc1cccc(O)c1,O=C(O)Cc1cccc([O-])c1	mol23274	O=C(O)Cc1cccc(O)c1
9.98	AttenGpKa training set	-1	-2	O=C([O-])Cc1cccc(O)c1,O=C(O)Cc1cccc([O-])c1	O=C([O-])Cc1cccc([O-])c1	mol23274	O=C(O)Cc1cccc(O)c1
3.97	AttenGpKa training set	0	-1	N#Cc1ccc(CC(=O)O)cc1	N#Cc1ccc(CC(=O)[O-])cc1	mol23277	N#Cc1ccc(CC(=O)O)cc1
3.9	AttenGpKa training set	0	-1	Cc1cccc(/C=C\C(=O)O)c1	Cc1cccc(/C=C\C(=O)[O-])c1	mol23280	Cc1cccc(/C=C\C(=O)O)c1
4.96	AttenGpKa training set	0	-1	C/C(=C\c1ccccc1)C(=O)O	C/C(=C\c1ccccc1)C(=O)[O-]	mol23284	C/C(=C\c1ccccc1)C(=O)O
4.32	AttenGpKa training set	0	-1	CCc1ccccc1CC(=O)O	CCc1ccccc1CC(=O)[O-]	mol23291	CCc1ccccc1CC(=O)O
4.66	AttenGpKa training set	0	-1	C[C@H]([NH2+]c1ccccc1)C(=O)[O-],C[C@H](Nc1ccccc1)C(=O)O	C[C@H](Nc1ccccc1)C(=O)[O-]	mol23293	CC(Nc1ccccc1)C(=O)O
5.41	AttenGpKa training set	0	-1	O=C(O)CCNc1ccccc1,O=C([O-])CC[NH2+]c1ccccc1	O=C([O-])CCNc1ccccc1	mol23295	O=C(O)CCNc1ccccc1
4.23	AttenGpKa training set	0	-1	Cc1ccccc1NCC(=O)O,Cc1ccccc1[NH2+]CC(=O)[O-]	Cc1ccccc1NCC(=O)[O-]	mol23296	Cc1ccccc1NCC(=O)O
3.17	AttenGpKa training set	0	-1	CO[C@@H](C(=O)O)c1ccccc1	CO[C@@H](C(=O)[O-])c1ccccc1	mol23302	COC(C(=O)O)c1ccccc1
3.72	AttenGpKa training set	0	-1	O=C(O)[C@H](O)Cc1ccccc1	O=C([O-])[C@H](O)Cc1ccccc1	mol23304	O=C(O)C(O)Cc1ccccc1
4.51	AttenGpKa training set	0	-1	O=C(O)CCc1cccc(O)c1	O=C([O-])CCc1cccc(O)c1,O=C(O)CCc1cccc([O-])c1	mol23305	O=C(O)CCc1cccc(O)c1
10.02	AttenGpKa training set	-1	-2	O=C([O-])CCc1cccc(O)c1,O=C(O)CCc1cccc([O-])c1	O=C([O-])CCc1cccc([O-])c1	mol23305	O=C(O)CCc1cccc(O)c1
4.5	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(O)cc1	O=C([O-])CCc1ccc(O)cc1,O=C(O)CCc1ccc([O-])cc1	mol23306	O=C(O)CCc1ccc(O)cc1
10.14	AttenGpKa training set	-1	-2	O=C([O-])CCc1ccc(O)cc1,O=C(O)CCc1ccc([O-])cc1	O=C([O-])CCc1ccc([O-])cc1	mol23306	O=C(O)CCc1ccc(O)cc1
4.28	AttenGpKa training set	0	-1	O=C(O)Cc1ccccc1S	O=C(O)Cc1ccccc1[S-],O=C([O-])Cc1ccccc1S	mol10600	O=C(O)Cc1ccccc1S
7.67	AttenGpKa training set	-1	-2	O=C(O)Cc1ccccc1[S-],O=C([O-])Cc1ccccc1S	O=C([O-])Cc1ccccc1[S-]	mol10600	O=C(O)Cc1ccccc1S
4.09	AttenGpKa training set	0	-1	O=C(O)C1=CCCc2ccccc21	O=C([O-])C1=CCCc2ccccc21	mol23311	O=C(O)C1=CCCc2ccccc21
4.42	AttenGpKa training set	0	-1	O=C(O)/C=C/C=C/c1ccccc1	O=C([O-])/C=C/C=C/c1ccccc1	mol23312	O=C(O)/C=C/C=C/c1ccccc1
3.94	AttenGpKa training set	0	-1	O=C(O)[C@H]1C=CCc2ccccc21	O=C([O-])[C@H]1C=CCc2ccccc21	mol23313	O=C(O)C1C=CCc2ccccc21
4.24	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C=Cc2ccccc2C1	O=C([O-])[C@@H]1C=Cc2ccccc2C1	mol23314	O=C(O)C1C=Cc2ccccc2C1
4.54	AttenGpKa training set	0	-1	O=C(O)C1=Cc2ccccc2CC1	O=C([O-])C1=Cc2ccccc2CC1	mol23315	O=C(O)C1=Cc2ccccc2CC1
4.6	AttenGpKa training set	0	-1	O=C(O)C1=CCc2ccccc2C1	O=C([O-])C1=CCc2ccccc2C1	mol23316	O=C(O)C1=CCc2ccccc2C1
4.35	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCCc2ccccc21	O=C([O-])[C@H]1CCCc2ccccc21	mol23321	O=C(O)C1CCCc2ccccc21
4.6	AttenGpKa training set	0	-1	O=C(O)[C@H]1CCc2ccccc2C1	O=C([O-])[C@H]1CCc2ccccc2C1	mol23323	O=C(O)C1CCc2ccccc2C1
5.04	AttenGpKa training set	0	-1	C/C(=C\c1ccc(C)cc1)C(=O)O	C/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23325	C/C(=C\c1ccc(C)cc1)C(=O)O
5.03	AttenGpKa training set	0	-1	CC/C(=C\c1ccccc1)C(=O)O	CC/C(=C\c1ccccc1)C(=O)[O-]	mol23326	CC/C(=C\c1ccccc1)C(=O)O
4.06	AttenGpKa training set	1	0	[NH3+]Cc1ccc(/C=C/C(=O)O)cc1	[NH3+]Cc1ccc(/C=C/C(=O)[O-])cc1,NCc1ccc(/C=C/C(=O)O)cc1	mol23328	NCc1ccc(/C=C/C(=O)O)cc1
4.71	AttenGpKa training set	0	-1	Cc1ccc([C@H](C)CC(=O)O)cc1	Cc1ccc([C@H](C)CC(=O)[O-])cc1	mol23333	Cc1ccc(C(C)CC(=O)O)cc1
4.68	AttenGpKa training set	0	-1	CC[C@@H](CC(=O)O)c1ccccc1	CC[C@@H](CC(=O)[O-])c1ccccc1	mol23334	CCC(CC(=O)O)c1ccccc1
6.0	AttenGpKa training set	0	-1	CC(C)(Nc1ccccc1)C(=O)O,CC(C)([NH2+]c1ccccc1)C(=O)[O-]	CC(C)(Nc1ccccc1)C(=O)[O-]	mol23340	CC(C)(Nc1ccccc1)C(=O)O
4.51	AttenGpKa training set	0	-1	CC[C@@H](Nc1ccccc1)C(=O)O,CC[C@@H]([NH2+]c1ccccc1)C(=O)[O-]	CC[C@@H](Nc1ccccc1)C(=O)[O-]	mol23341	CCC(Nc1ccccc1)C(=O)O
4.22	AttenGpKa training set	1	0	[NH3+]Cc1cccc(CCC(=O)O)c1	NCc1cccc(CCC(=O)O)c1,[NH3+]Cc1cccc(CCC(=O)[O-])c1	mol23342	NCc1cccc(CCC(=O)O)c1
5.16	AttenGpKa training set	0	-1	Cc1ccc([NH2+][C@H](C)C(=O)[O-])cc1,Cc1ccc(N[C@H](C)C(=O)O)cc1	Cc1ccc(N[C@H](C)C(=O)[O-])cc1	mol23343	Cc1ccc(NC(C)C(=O)O)cc1
4.41	AttenGpKa training set	0	-1	Cc1ccccc1[NH2+][C@@H](C)C(=O)[O-],Cc1ccccc1N[C@@H](C)C(=O)O	Cc1ccccc1N[C@@H](C)C(=O)[O-]	mol23344	Cc1ccccc1NC(C)C(=O)O
4.44	AttenGpKa training set	0	-1	C[C@H](C[NH2+]c1ccccc1)C(=O)[O-],C[C@H](CNc1ccccc1)C(=O)O	C[C@H](CNc1ccccc1)C(=O)[O-]	mol23345	CC(CNc1ccccc1)C(=O)O
8.34	AttenGpKa training set	0	-1	O=C(O)/C(S)=C/c1ccccc1	O=C(O)/C([S-])=C/c1ccccc1,O=C([O-])/C(S)=C/c1ccccc1	mol23352	O=C(O)/C(S)=C/c1ccccc1
3.36	AttenGpKa training set	0	-1	O=C(O)/C(S)=C/c1ccccc1	O=C(O)/C([S-])=C/c1ccccc1,O=C([O-])/C(S)=C/c1ccccc1	mol23352	O=C(O)/C(S)=C/c1ccccc1
1.65	AttenGpKa training set	0	-1	COc1ccc(C(=O)C(=O)O)cc1	COc1ccc(C(=O)C(=O)[O-])cc1	mol23353	COc1ccc(C(=O)C(=O)O)cc1
3.36	AttenGpKa training set	0	-1	CC(C)(Oc1ccccc1)C(=O)O	CC(C)(Oc1ccccc1)C(=O)[O-]	mol23356	CC(C)(Oc1ccccc1)C(=O)O
3.17	AttenGpKa training set	0	-1	CC[C@H](Oc1ccccc1)C(=O)O	CC[C@H](Oc1ccccc1)C(=O)[O-]	mol23357	CCC(Oc1ccccc1)C(=O)O
4.29	AttenGpKa training set	0	-1	C=C(C(=O)O)c1cccc(Cl)c1	C=C(C(=O)[O-])c1cccc(Cl)c1	mol23360	C=C(C(=O)O)c1cccc(Cl)c1
3.91	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccccc1Cl	O=C([O-])/C=C\c1ccccc1Cl	mol23361	O=C(O)/C=C\c1ccccc1Cl
3.57	AttenGpKa training set	0	-1	O=C(O)/C=C(/Cl)c1ccccc1	O=C([O-])/C=C(/Cl)c1ccccc1	mol23363	O=C(O)/C=C(/Cl)c1ccccc1
3.55	AttenGpKa training set	0	-1	O=C(O)/C=C(\Cl)c1ccccc1	O=C([O-])/C=C(\Cl)c1ccccc1	mol23364	O=C(O)/C=C(\Cl)c1ccccc1
9.9	AttenGpKa training set	-1	-2	O=C(O)[C@@H]([S-])Cc1ccccc1,O=C([O-])[C@@H](S)Cc1ccccc1	O=C([O-])[C@@H]([S-])Cc1ccccc1	mol23366	O=C(O)C(S)Cc1ccccc1
3.56	AttenGpKa training set	0	-1	O=C(O)[C@@H](S)Cc1ccccc1	O=C(O)[C@@H]([S-])Cc1ccccc1,O=C([O-])[C@@H](S)Cc1ccccc1	mol23366	O=C(O)C(S)Cc1ccccc1
1.88	AttenGpKa training set	0	-1	O=C(O)C(F)(F)Oc1ccccc1	O=C([O-])C(F)(F)Oc1ccccc1	mol23371	O=C(O)C(F)(F)Oc1ccccc1
5.1	AttenGpKa training set	0	-1	CCC/C(=C\c1ccccc1)C(=O)O	CCC/C(=C\c1ccccc1)C(=O)[O-]	mol23372	CCC/C(=C\c1ccccc1)C(=O)O
4.52	AttenGpKa training set	0	-1	CC(C)c1ccc(/C=C/C(=O)O)cc1	CC(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23373	CC(C)c1ccc(/C=C/C(=O)O)cc1
5.11	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(C)cc1)C(=O)O	CC/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23374	CC/C(=C\c1ccc(C)cc1)C(=O)O
1.97	AttenGpKa training set	0	-1	O=C(O)C#Cc1ccccc1[N+](=O)[O-]	O=C([O-])C#Cc1ccccc1[N+](=O)[O-]	mol23376	O=C(O)C#Cc1ccccc1[N+](=O)[O-]
4.5	AttenGpKa training set	0	-1	O=C(O)Cc1c[nH]c2ccc(O)cc12	O=C([O-])Cc1c[nH]c2ccc(O)cc12,O=C(O)Cc1c[n-]c2ccc(O)cc12,O=C(O)Cc1c[nH]c2ccc([O-])cc12	mol23378	O=C(O)Cc1c[nH]c2ccc(O)cc12
4.83	AttenGpKa training set	0	-1	C[NH+](C)c1ccc(/C=C/C(=O)[O-])cc1,CN(C)c1ccc(/C=C/C(=O)O)cc1	CN(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23379	CN(C)c1ccc(/C=C/C(=O)O)cc1
5.09	AttenGpKa training set	0	-1	COc1ccc(/C=C(\C)C(=O)O)cc1	COc1ccc(/C=C(\C)C(=O)[O-])cc1	mol23381	COc1ccc(/C=C(\C)C(=O)O)cc1
4.77	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(C=O)cc1	C[C@@H](CC(=O)[O-])c1ccc(C=O)cc1	mol23382	CC(CC(=O)O)c1ccc(C=O)cc1
4.69	AttenGpKa training set	0	-1	CCc1ccc([C@H](C)CC(=O)O)cc1	CCc1ccc([C@H](C)CC(=O)[O-])cc1	mol23386	CCc1ccc(C(C)CC(=O)O)cc1
4.75	AttenGpKa training set	0	-1	CC[C@@H](CC(=O)O)c1ccc(C)cc1	CC[C@@H](CC(=O)[O-])c1ccc(C)cc1	mol23387	CCC(CC(=O)O)c1ccc(C)cc1
4.8	AttenGpKa training set	0	-1	CC(C)[C@H](CC(=O)O)c1ccccc1	CC(C)[C@H](CC(=O)[O-])c1ccccc1	mol23388	CC(C)C(CC(=O)O)c1ccccc1
4.77	AttenGpKa training set	0	-1	CCC[C@H](CC(=O)O)c1ccccc1	CCC[C@H](CC(=O)[O-])c1ccccc1	mol23389	CCCC(CC(=O)O)c1ccccc1
4.38	AttenGpKa training set	0	-1	CC(C)(C)c1cccc(CC(=O)O)c1	CC(C)(C)c1cccc(CC(=O)[O-])c1	mol23390	CC(C)(C)c1cccc(CC(=O)O)c1
4.05	AttenGpKa training set	0	-1	C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1	C=C(C(=O)[O-])c1ccc([N+](=O)[O-])cc1	mol23391	C=C(C(=O)O)c1ccc([N+](=O)[O-])cc1
4.12	AttenGpKa training set	0	-1	C=C(C(=O)O)c1cccc([N+](=O)[O-])c1	C=C(C(=O)[O-])c1cccc([N+](=O)[O-])c1	mol23392	C=C(C(=O)O)c1cccc([N+](=O)[O-])c1
3.53	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccc([N+](=O)[O-])cc1	O=C([O-])/C=C\c1ccc([N+](=O)[O-])cc1	mol23393	O=C(O)/C=C\c1ccc([N+](=O)[O-])cc1
3.75	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccccc1	CC(=O)N(CC(=O)[O-])c1ccccc1	mol23396	CC(=O)N(CC(=O)O)c1ccccc1
4.27	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(CC(=O)O)cc1	CC(=O)Nc1ccc(CC(=O)[O-])cc1	mol23397	CC(=O)Nc1ccc(CC(=O)O)cc1
5.4	AttenGpKa training set	0	-1	Cc1ccccc1NC(C)(C)C(=O)O,Cc1ccccc1[NH2+]C(C)(C)C(=O)[O-]	Cc1ccccc1NC(C)(C)C(=O)[O-]	mol23398	Cc1ccccc1NC(C)(C)C(=O)O
6.39	AttenGpKa training set	0	-1	Cc1ccc(NC(C)(C)C(=O)O)cc1,Cc1ccc([NH2+]C(C)(C)C(=O)[O-])cc1	Cc1ccc(NC(C)(C)C(=O)[O-])cc1	mol23399	Cc1ccc(NC(C)(C)C(=O)O)cc1
4.28	AttenGpKa training set	0	-1	CC[C@@H]([NH2+]c1ccccc1C)C(=O)[O-],CC[C@@H](Nc1ccccc1C)C(=O)O	CC[C@@H](Nc1ccccc1C)C(=O)[O-]	mol23400	CCC(Nc1ccccc1C)C(=O)O
5.17	AttenGpKa training set	0	-1	Cc1ccc(NC[C@@H](C)C(=O)O)cc1,Cc1ccc([NH2+]C[C@@H](C)C(=O)[O-])cc1	Cc1ccc(NC[C@@H](C)C(=O)[O-])cc1	mol23402	Cc1ccc(NCC(C)C(=O)O)cc1
1.49	AttenGpKa training set	0	-1	O=C(O)C(=O)c1ccccc1C(=O)O	O=C(O)C(=O)c1ccccc1C(=O)[O-],O=C([O-])C(=O)c1ccccc1C(=O)O	mol23403	O=C(O)C(=O)c1ccccc1C(=O)O
1.62	AttenGpKa training set	0	-1	COc1ccc(C)cc1C(=O)C(=O)O	COc1ccc(C)cc1C(=O)C(=O)[O-]	mol23408	COc1ccc(C)cc1C(=O)C(=O)O
1.78	AttenGpKa training set	0	-1	COc1ccc(C(=O)C(=O)O)cc1C	COc1ccc(C(=O)C(=O)[O-])cc1C	mol23409	COc1ccc(C(=O)C(=O)O)cc1C
3.67	AttenGpKa training set	0	-1	Cc1cc(C)c([C@@H](O)C(=O)O)c(C)c1	Cc1cc(C)c([C@@H](O)C(=O)[O-])c(C)c1	mol23411	Cc1cc(C)c(C(O)C(=O)O)c(C)c1
4.73	AttenGpKa training set	0	-1	COc1ccc([C@H](C)CC(=O)O)cc1	COc1ccc([C@H](C)CC(=O)[O-])cc1	mol23414	COc1ccc(C(C)CC(=O)O)cc1
4.79	AttenGpKa training set	0	-1	C/C(=C\c1cccc(Cl)c1)C(=O)O	C/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23419	C/C(=C\c1cccc(Cl)c1)C(=O)O
4.86	AttenGpKa training set	0	-1	C/C(=C\c1ccc(Cl)cc1)C(=O)O	C/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23420	C/C(=C\c1ccc(Cl)cc1)C(=O)O
4.59	AttenGpKa training set	0	-1	COc1cc(CCC(=O)O)ccc1O	COc1cc(CCC(=O)O)ccc1[O-],COc1cc(CCC(=O)[O-])ccc1O	mol23423	COc1cc(CCC(=O)O)ccc1O
9.98	AttenGpKa training set	-1	-2	COc1cc(CCC(=O)O)ccc1[O-],COc1cc(CCC(=O)[O-])ccc1O	COc1cc(CCC(=O)[O-])ccc1[O-]	mol23423	COc1cc(CCC(=O)O)ccc1O
4.6	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(Cl)cc1	C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23430	CC(CC(=O)O)c1ccc(Cl)cc1
2.3	AttenGpKa training set	0	-1	COc1cc([C@H](O)C(=O)O)ccc1O	COc1cc([C@H](O)C(=O)[O-])ccc1O,COc1cc([C@H](O)C(=O)O)ccc1[O-]	mol23431	COc1cc(C(O)C(=O)O)ccc1O
3.1	AttenGpKa training set	0	-1	COc1ccc([C@H](O)C(=O)O)cc1O	COc1ccc([C@H](O)C(=O)O)cc1[O-],COc1ccc([C@H](O)C(=O)[O-])cc1O	mol23432	COc1ccc(C(O)C(=O)O)cc1O
4.4	AttenGpKa training set	0	-1	O=C(O)CNc1cccc2ccccc12,O=C([O-])C[NH2+]c1cccc2ccccc12	O=C([O-])CNc1cccc2ccccc12	mol23435	O=C(O)CNc1cccc2ccccc12
4.22	AttenGpKa training set	0	-1	O=C(O)CNc1ccc2ccccc2c1,O=C([O-])C[NH2+]c1ccc2ccccc2c1	O=C([O-])CNc1ccc2ccccc2c1	mol23436	O=C(O)CNc1ccc2ccccc2c1
5.03	AttenGpKa training set	0	-1	C/C(=C\c1ccc(C(C)C)cc1)C(=O)O	C/C(=C\c1ccc(C(C)C)cc1)C(=O)[O-]	mol23441	C/C(=C\c1ccc(C(C)C)cc1)C(=O)O
5.18	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(C)cc1)C(=O)O	CCC/C(=C\c1ccc(C)cc1)C(=O)[O-]	mol23442	CCC/C(=C\c1ccc(C)cc1)C(=O)O
7.96	AttenGpKa training set	-1	-2	O=C(O)/C([S-])=C/C=C/c1ccccc1,O=C([O-])/C(S)=C/C=C/c1ccccc1	O=C([O-])/C([S-])=C/C=C/c1ccccc1	mol23443	O=C(O)/C(S)=C/C=C/c1ccccc1
5.15	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(OC)cc1)C(=O)O	CC/C(=C\c1ccc(OC)cc1)C(=O)[O-]	mol23445	CC/C(=C\c1ccc(OC)cc1)C(=O)O
3.89	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(/C=C/C(=O)O)cc1	C[N+](C)(C)c1ccc(/C=C/C(=O)[O-])cc1	mol23446	C[N+](C)(C)c1ccc(/C=C/C(=O)O)cc1
3.85	AttenGpKa training set	1	0	C[N+](C)(C)c1cccc(/C=C/C(=O)O)c1	C[N+](C)(C)c1cccc(/C=C/C(=O)[O-])c1	mol23447	C[N+](C)(C)c1cccc(/C=C/C(=O)O)c1
3.32	AttenGpKa training set	1	0	C[N+](C)(C)c1ccc(/C=C\C(=O)O)cc1	C[N+](C)(C)c1ccc(/C=C\C(=O)[O-])cc1	mol23448	C[N+](C)(C)c1ccc(/C=C\C(=O)O)cc1
4.68	AttenGpKa training set	0	-1	CC(C)c1ccc([C@H](C)CC(=O)O)cc1	CC(C)c1ccc([C@H](C)CC(=O)[O-])cc1	mol23453	CC(C)c1ccc(C(C)CC(=O)O)cc1
4.86	AttenGpKa training set	0	-1	Cc1ccc([C@H](CC(=O)O)C(C)C)cc1	Cc1ccc([C@H](CC(=O)[O-])C(C)C)cc1	mol23454	Cc1ccc(C(CC(=O)O)C(C)C)cc1
4.76	AttenGpKa training set	0	-1	CCC[C@@H](CC(=O)O)c1ccc(C)cc1	CCC[C@@H](CC(=O)[O-])c1ccc(C)cc1	mol23455	CCCC(CC(=O)O)c1ccc(C)cc1
4.63	AttenGpKa training set	0	-1	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23457	C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
3.9	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1)[C@@H](C)C(=O)O	CC(=O)N(c1ccccc1)[C@@H](C)C(=O)[O-]	mol23458	CC(=O)N(c1ccccc1)C(C)C(=O)O
3.66	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccccc1C	CC(=O)N(CC(=O)[O-])c1ccccc1C	mol23459	CC(=O)N(CC(=O)O)c1ccccc1C
4.92	AttenGpKa training set	0	-1	CC/C(=C\c1ccc(Cl)cc1)C(=O)O	CC/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23468	CC/C(=C\c1ccc(Cl)cc1)C(=O)O
4.85	AttenGpKa training set	0	-1	CC/C(=C\c1cccc(Cl)c1)C(=O)O	CC/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23469	CC/C(=C\c1cccc(Cl)c1)C(=O)O
2.91	AttenGpKa training set	0	-1	COC(=O)c1ccc(OCC(=O)O)cc1	COC(=O)c1ccc(OCC(=O)[O-])cc1	mol23471	COC(=O)c1ccc(OCC(=O)O)cc1
3.69	AttenGpKa training set	0	-1	O=C(O)/C=C/S(=O)(=O)c1ccccc1	O=C([O-])/C=C/S(=O)(=O)c1ccccc1	mol23474	O=C(O)/C=C/S(=O)(=O)c1ccccc1
4.65	AttenGpKa training set	0	-1	CC[C@H](CC(=O)O)c1ccc(Cl)cc1	CC[C@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23479	CCC(CC(=O)O)c1ccc(Cl)cc1
4.37	AttenGpKa training set	-1	-2	O=C(O)Cc1ccc(S(=O)(=O)[O-])cc1,O=C([O-])Cc1ccc(S(=O)(=O)O)cc1	O=C([O-])Cc1ccc(S(=O)(=O)[O-])cc1	mol23491	O=C(O)Cc1ccc(S(=O)(=O)O)cc1
5.23	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(OC)cc1)C(=O)O	CCC/C(=C\c1ccc(OC)cc1)C(=O)[O-]	mol23494	CCC/C(=C\c1ccc(OC)cc1)C(=O)O
5.05	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(OC)c1)C(=O)O	CCC/C(=C\c1cccc(OC)c1)C(=O)[O-]	mol23496	CCC/C(=C\c1cccc(OC)c1)C(=O)O
4.66	AttenGpKa training set	0	-1	CC[C@@H](C)c1ccc([C@H](C)CC(=O)O)cc1	CC[C@@H](C)c1ccc([C@H](C)CC(=O)[O-])cc1	mol23501	CCC(C)c1ccc(C(C)CC(=O)O)cc1
4.66	AttenGpKa training set	0	-1	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol23502	CC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
4.7	AttenGpKa training set	0	-1	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23503	CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
3.96	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)N(C(C)=O)c1ccccc1	CC[C@H](C(=O)[O-])N(C(C)=O)c1ccccc1	mol23504	CCC(C(=O)O)N(C(C)=O)c1ccccc1
3.98	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1C)[C@@H](C)C(=O)O	CC(=O)N(c1ccccc1C)[C@@H](C)C(=O)[O-]	mol23505	CC(=O)N(c1ccccc1C)C(C)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(Cl)cc1)C(=O)O	CCC/C(=C\c1ccc(Cl)cc1)C(=O)[O-]	mol23510	CCC/C(=C\c1ccc(Cl)cc1)C(=O)O
4.92	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(Cl)c1)C(=O)O	CCC/C(=C\c1cccc(Cl)c1)C(=O)[O-]	mol23511	CCC/C(=C\c1cccc(Cl)c1)C(=O)O
9.21	AttenGpKa training set	-1	-2	COc1cc(/C=C/C(=O)O)cc(OC)c1[O-],COc1cc(/C=C/C(=O)[O-])cc(OC)c1O	COc1cc(/C=C/C(=O)[O-])cc(OC)c1[O-]	mol23512	COc1cc(/C=C/C(=O)O)cc(OC)c1O
4.4	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)O)cc(OC)c1O	COc1cc(/C=C/C(=O)O)cc(OC)c1[O-],COc1cc(/C=C/C(=O)[O-])cc(OC)c1O	mol23512	COc1cc(/C=C/C(=O)O)cc(OC)c1O
4.02	AttenGpKa training set	0	-1	O=C(O)/C=C\c1ccccc1Br	O=C([O-])/C=C\c1ccccc1Br	mol23523	O=C(O)/C=C\c1ccccc1Br
3.03	AttenGpKa training set	0	-1	O=C(O)/C(Br)=C/c1ccccc1	O=C([O-])/C(Br)=C/c1ccccc1	mol23524	O=C(O)/C(Br)=C/c1ccccc1
1.84	AttenGpKa training set	0	-1	O=C(O)/C(Br)=C\c1ccccc1	O=C([O-])/C(Br)=C\c1ccccc1	mol23525	O=C(O)/C(Br)=C\c1ccccc1
3.47	AttenGpKa training set	0	-1	O=C(O)Cc1c(F)c(F)c(F)c(F)c1F	O=C([O-])Cc1c(F)c(F)c(F)c(F)c1F	mol23527	O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
3.63	AttenGpKa training set	0	-1	O=C(O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C([O-])Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol23528	O=C(O)Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.7	AttenGpKa training set	0	-1	CCC[C@H](CC(=O)O)c1ccc(Cl)cc1	CCC[C@H](CC(=O)[O-])c1ccc(Cl)cc1	mol23533	CCCC(CC(=O)O)c1ccc(Cl)cc1
4.58	AttenGpKa training set	0	-1	O=C(O)CCc1ccc(-c2ccccc2)cc1	O=C([O-])CCc1ccc(-c2ccccc2)cc1	mol23534	O=C(O)CCc1ccc(-c2ccccc2)cc1
3.47	AttenGpKa training set	0	-1	O=C(O)CN(C(=O)CCl)c1ccccc1	O=C([O-])CN(C(=O)CCl)c1ccccc1	mol23536	O=C(O)CN(C(=O)CCl)c1ccccc1
4.5	AttenGpKa training set	-1	-2	O=C([O-])/C=C/c1ccc(S(=O)(=O)O)cc1,O=C(O)/C=C/c1ccc(S(=O)(=O)[O-])cc1	O=C([O-])/C=C/c1ccc(S(=O)(=O)[O-])cc1	mol23539	O=C(O)/C=C/c1ccc(S(=O)(=O)O)cc1
2.42	AttenGpKa training set	0	-1	O=C(O)COc1ccc(-c2ccccc2)cc1	O=C([O-])COc1ccc(-c2ccccc2)cc1	mol23542	O=C(O)COc1ccc(-c2ccccc2)cc1
4.87	AttenGpKa training set	-1	-2	O=C(O)CCc1ccc(S(=O)(=O)[O-])cc1,O=C([O-])CCc1ccc(S(=O)(=O)O)cc1	O=C([O-])CCc1ccc(S(=O)(=O)[O-])cc1	mol23552	O=C(O)CCc1ccc(S(=O)(=O)O)cc1
4.54	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1	C[C@@H](CC(=O)[O-])c1cccc(C(F)(F)F)c1	mol23556	CC(CC(=O)O)c1cccc(C(F)(F)F)c1
5.49	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc([NH+](C)C)cc1)C(=O)[O-],CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)O	CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)[O-]	mol23560	CCC/C(=C\c1ccc(N(C)C)cc1)C(=O)O
4.7	AttenGpKa training set	0	-1	CC[C@H](CC(=O)O)c1ccc([C@H](C)CC)cc1	CC[C@H](CC(=O)[O-])c1ccc([C@H](C)CC)cc1	mol23562	CCC(C)c1ccc(C(CC)CC(=O)O)cc1
4.77	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)[O-]	mol23563	CCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O
4.74	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	mol23564	CCC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
4.04	AttenGpKa training set	0	-1	CC[C@H](C(=O)O)N(C(C)=O)c1ccccc1C	CC[C@H](C(=O)[O-])N(C(C)=O)c1ccccc1C	mol23566	CCC(C(=O)O)N(C(C)=O)c1ccccc1C
4.68	AttenGpKa training set	0	-1	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)O	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)[O-]	mol23567	CC(=O)N(c1ccccc1C)C(C)(C)C(=O)O
3.6	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CSc1ccccc1)C(=O)O	CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]	mol23579	CC(=O)NC(CSc1ccccc1)C(=O)O
4.64	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1ccc(-c2ccccc2)cc1	C[C@@H](CC(=O)[O-])c1ccc(-c2ccccc2)cc1	mol23582	CC(CC(=O)O)c1ccc(-c2ccccc2)cc1
4.57	AttenGpKa training set	0	-1	C[C@H](CC(=O)O)c1ccc(Br)cc1	C[C@H](CC(=O)[O-])c1ccc(Br)cc1	mol23588	CC(CC(=O)O)c1ccc(Br)cc1
4.56	AttenGpKa training set	0	-1	C[C@@H](CC(=O)O)c1cccc(Br)c1	C[C@@H](CC(=O)[O-])c1cccc(Br)c1	mol23589	CC(CC(=O)O)c1cccc(Br)c1
2.86	AttenGpKa training set	0	-1	O=C(O)COc1cccc(NC(=O)CCl)c1	O=C([O-])COc1cccc(NC(=O)CCl)c1	mol23599	O=C(O)COc1cccc(NC(=O)CCl)c1
2.84	AttenGpKa training set	0	-1	O=C(O)COc1ccc(NC(=O)CCl)cc1	O=C([O-])COc1ccc(NC(=O)CCl)cc1	mol23600	O=C(O)COc1ccc(NC(=O)CCl)cc1
3.62	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1ccc2ccccc2c1	CC(=O)N(CC(=O)[O-])c1ccc2ccccc2c1	mol23601	CC(=O)N(CC(=O)O)c1ccc2ccccc2c1
3.68	AttenGpKa training set	0	-1	CC(=O)N(CC(=O)O)c1cccc2ccccc12	CC(=O)N(CC(=O)[O-])c1cccc2ccccc12	mol23602	CC(=O)N(CC(=O)O)c1cccc2ccccc12
3.35	AttenGpKa training set	0	-1	O=C(O)CSc1ccc(-c2ccccc2)cc1	O=C([O-])CSc1ccc(-c2ccccc2)cc1	mol23606	O=C(O)CSc1ccc(-c2ccccc2)cc1
4.84	AttenGpKa training set	0	-1	CC(C)Cc1ccc([C@H](CC(=O)O)C(C)C)cc1	CC(C)Cc1ccc([C@H](CC(=O)[O-])C(C)C)cc1	mol23615	CC(C)Cc1ccc(C(CC(=O)O)C(C)C)cc1
4.92	AttenGpKa training set	0	-1	CCC/C(=C\c1cccc(Br)c1)C(=O)O	CCC/C(=C\c1cccc(Br)c1)C(=O)[O-]	mol23648	CCC/C(=C\c1cccc(Br)c1)C(=O)O
5.0	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(Br)cc1)C(=O)O	CCC/C(=C\c1ccc(Br)cc1)C(=O)[O-]	mol23649	CCC/C(=C\c1ccc(Br)cc1)C(=O)O
3.47	AttenGpKa training set	0	-1	O=C(O)CN(C(=O)CBr)c1ccccc1	O=C([O-])CN(C(=O)CBr)c1ccccc1	mol23660	O=C(O)CN(C(=O)CBr)c1ccccc1
3.77	AttenGpKa training set	0	-1	CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)O	CC(=O)N[C@H](CSc1ccc(Cl)cc1)C(=O)[O-]	mol23661	CC(=O)NC(CSc1ccc(Cl)cc1)C(=O)O
3.85	AttenGpKa training set	0	-1	O=C(O)/C=C/S(=O)(=O)c1ccc(Br)cc1	O=C([O-])/C=C/S(=O)(=O)c1ccc(Br)cc1	mol23671	O=C(O)/C=C/S(=O)(=O)c1ccc(Br)cc1
2.95	AttenGpKa training set	1	0	O=C(CN1CCCC1=O)Nc1ccccc1OCC(O)=[OH+],O=C(O)COc1ccccc1NC(=[OH+])CN1CCCC1=O,O=C(O)COc1ccccc1NC(=O)CN1CCCC1=[OH+]	O=C(O)COc1ccccc1NC(=O)CN1CCCC1=O	mol23674	O=C(O)COc1ccccc1NC(=O)CN1CCCC1=O
3.02	AttenGpKa training set	0	-1	O=C(O)COc1ccccc1NC(=O)CN1CCCCC1=O	O=C([O-])COc1ccccc1NC(=O)CN1CCCCC1=O	mol23683	O=C(O)COc1ccccc1NC(=O)CN1CCCCC1=O
5.02	AttenGpKa training set	0	-1	CCC/C(=C\c1ccc(I)cc1)C(=O)O	CCC/C(=C\c1ccc(I)cc1)C(=O)[O-]	mol23684	CCC/C(=C\c1ccc(I)cc1)C(=O)O
3.81	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)O	CC(=O)N[C@@H](CSc1ccc(Br)cc1)C(=O)[O-]	mol23686	CC(=O)NC(CSc1ccc(Br)cc1)C(=O)O
2.94	AttenGpKa training set	0	-1	O=C(O)COc1cccc(NC(=O)CN2CCCCCC2=O)c1	O=C([O-])COc1cccc(NC(=O)CN2CCCCCC2=O)c1	mol23687	O=C(O)COc1cccc(NC(=O)CN2CCCCCC2=O)c1
2.88	AttenGpKa training set	0	-1	O=C(O)COc1ccc(NC(=O)CN2CCCCCC2=O)cc1	O=C([O-])COc1ccc(NC(=O)CN2CCCCCC2=O)cc1	mol23688	O=C(O)COc1ccc(NC(=O)CN2CCCCCC2=O)cc1
3.7	AttenGpKa training set	0	-1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1	mol23689	O=C(NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O)c1ccccc1
3.78	AttenGpKa training set	0	-1	CC(=O)N[C@H](CSc1ccc(I)cc1)C(=O)O	CC(=O)N[C@H](CSc1ccc(I)cc1)C(=O)[O-]	mol23691	CC(=O)NC(CSc1ccc(I)cc1)C(=O)O
3.64	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)cc1	O=C([O-])c1ccc(-c2cccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c2)cc1	mol23692	O=C(O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)cc1
3.62	AttenGpKa training set	0	-1	O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)cc1	O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)cc1	mol23693	O=C(O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1
5.42	AttenGpKa training set	1	0	Cc1cc(O)ccc1[NH3+]	Cc1cc([O-])ccc1[NH3+],Cc1cc(O)ccc1N	mol23698	Cc1cc(O)ccc1N
5.075	AttenGpKa training set	1	0	Cc1ccc(O)c([NH3+])c1	Cc1ccc([O-])c([NH3+])c1,Cc1ccc(O)c(N)c1	mol23699	Cc1ccc(O)c(N)c1
10.19	AttenGpKa training set	0	-1	Cc1ccc([O-])c([NH3+])c1,Cc1ccc(O)c(N)c1	Cc1ccc([O-])c(N)c1	mol23699	Cc1ccc(O)c(N)c1
4.37	AttenGpKa training set	1	0	Cc1cc([NH3+])cc(O)c1	Cc1cc([NH3+])cc([O-])c1,Cc1cc(N)cc(O)c1	mol23700	Cc1cc(N)cc(O)c1
2.44	AttenGpKa training set	1	0	OC[NH2+]c1ccccc1	OCNc1ccccc1	mol23701	OCNc1ccccc1
5.47	AttenGpKa training set	1	0	Nc1cc(N)cc([NH3+])c1	Nc1cc(N)cc(N)c1	mol23702	Nc1cc(N)cc(N)c1
4.46	AttenGpKa training set	1	0	Cc1cc(F)ccc1[NH3+]	Cc1cc(F)ccc1N	mol23703	Cc1cc(F)ccc1N
1.73	AttenGpKa training set	1	0	[NH3+]c1nccc(Cl)n1,Nc1nccc(Cl)[nH+]1,Nc1nc(Cl)cc[nH+]1	Nc1nccc(Cl)n1	mol23705	Nc1nccc(Cl)n1
4.88	AttenGpKa training set	1	0	C=COc1ccc([NH3+])cc1	C=COc1ccc(N)cc1	mol23710	C=COc1ccc(N)cc1
4.76	AttenGpKa training set	1	0	CCc1ccc([NH3+])c(CC)c1	CCc1ccc(N)c(CC)c1	mol23712	CCc1ccc(N)c(CC)c1
2.94	AttenGpKa training set	1	0	NC(=O)c1ccccc1[NH3+]	NC(=O)c1ccccc1N	mol23713	NC(=O)c1ccccc1N
4.21	AttenGpKa training set	1	0	C[NH2+]c1ccc(N=O)cc1	CNc1ccc(N=O)cc1	mol23714	CNc1ccc(N=O)cc1
4.6	AttenGpKa training set	1	0	COc1ccc(C)cc1[NH3+]	COc1ccc(C)cc1N	mol23715	COc1ccc(C)cc1N
4.7	AttenGpKa training set	1	0	COc1cc([NH3+])ccc1C	COc1cc(N)ccc1C	mol23716	COc1cc(N)ccc1C
5.16	AttenGpKa training set	1	0	COc1ccc([NH3+])c(C)c1	COc1ccc(N)c(C)c1	mol23717	COc1ccc(N)c(C)c1
5.46	AttenGpKa training set	1	0	COc1cc(O)ccc1[NH3+]	COc1cc(O)ccc1N,COc1cc([O-])ccc1[NH3+]	mol23719	COc1cc(O)ccc1N
3.043333333	AttenGpKa training set	1	0	Cc1ccc([NH3+])c(Cl)c1	Cc1ccc(N)c(Cl)c1	mol23721	Cc1ccc(N)c(Cl)c1
3.77	AttenGpKa training set	1	0	C[NH2+]c1cccc(Cl)c1	CNc1cccc(Cl)c1	mol23722	CNc1cccc(Cl)c1
3.77	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1O	Nc1cc(Cl)ccc1O,[NH3+]c1cc(Cl)ccc1[O-]	mol23723	Nc1cc(Cl)ccc1O
9.51	AttenGpKa training set	0	-1	Nc1cc(Cl)ccc1O,[NH3+]c1cc(Cl)ccc1[O-]	Nc1cc(Cl)ccc1[O-]	mol23723	Nc1cc(Cl)ccc1O
5.12	AttenGpKa training set	1	0	C/C=C/C[NH2+]c1ccccc1	C/C=C/CNc1ccccc1	mol23727	C/C=C/CNc1ccccc1
0.1	AttenGpKa training set	1	0	N#Cc1ccc([NH2+]CO)cc1	N#Cc1ccc(NCO)cc1	mol23728	N#Cc1ccc(NCO)cc1
2.1	AttenGpKa training set	1	0	CCC(=O)c1ccc([NH3+])cc1	CCC(=O)c1ccc(N)cc1	mol23729	CCC(=O)c1ccc(N)cc1
1.48	AttenGpKa training set	1	0	CCC(=[OH+])Nc1ccccc1	CCC(=O)Nc1ccccc1	mol23730	CCC(=O)Nc1ccccc1
6.13	AttenGpKa training set	1	0	Cc1ccc(C)c([NH+](C)C)c1	Cc1ccc(C)c(N(C)C)c1	mol23732	Cc1ccc(C)c(N(C)C)c1
3.87	AttenGpKa training set	1	0	CCc1cccc(CC)c1[NH3+]	CCc1cccc(CC)c1N	mol23733	CCc1cccc(CC)c1N
5.54	AttenGpKa training set	1	0	Cc1cc(C)cc([NH+](C)C)c1	Cc1cc(C)cc(N(C)C)c1	mol23734	Cc1cc(C)cc(N(C)C)c1
6.28	AttenGpKa training set	1	0	Cc1cccc([NH+](C)C)c1C	Cc1cccc(N(C)C)c1C	mol23735	Cc1cccc(N(C)C)c1C
3.34	AttenGpKa training set	1	0	[NH3+]c1ccccc1NC(=O)O	[NH3+]c1ccccc1NC(=O)[O-],Nc1ccccc1NC(=O)O	mol23738	Nc1ccccc1NC(=O)O
4.26	AttenGpKa training set	0	-1	[NH3+]c1ccc(NC(=O)[O-])cc1,Nc1ccc(NC(=O)O)cc1	Nc1ccc(NC(=O)[O-])cc1	mol23739	Nc1ccc(NC(=O)O)cc1
4.74	AttenGpKa training set	1	0	COc1cccc([NH+](C)C)c1	COc1cccc(N(C)C)c1	mol23743	COc1cccc(N(C)C)c1
5.275	AttenGpKa training set	1	0	COc1ccc([NH3+])c(OC)c1	COc1ccc(N)c(OC)c1	mol23746	COc1ccc(N)c(OC)c1
4.2	AttenGpKa training set	1	0	[NH3+]c1cccc(OCCO)c1	Nc1cccc(OCCO)c1	mol23747	Nc1cccc(OCCO)c1
5.36	AttenGpKa training set	1	0	[NH3+]c1ccc(OCCO)cc1	Nc1ccc(OCCO)cc1	mol23748	Nc1ccc(OCCO)cc1
4.49	AttenGpKa training set	1	0	[NH3+]c1ccccc1OCCO	Nc1ccccc1OCCO	mol23749	Nc1ccccc1OCCO
5.01	AttenGpKa training set	1	0	COc1ccc([NH3+])cc1OC	COc1ccc(N)cc1OC	mol23750	COc1ccc(N)cc1OC
8.25	AttenGpKa training set	0	-1	[NH3+]c1ccc([N+](=O)[O-])cc1[O-],Nc1ccc([N+](=O)[O-])cc1O	Nc1ccc([N+](=O)[O-])cc1[O-]	mol23752	Nc1ccc([N+](=O)[O-])cc1O
1.06	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1O	[NH3+]c1ccc([N+](=O)[O-])cc1[O-],Nc1ccc([N+](=O)[O-])cc1O	mol23752	Nc1ccc([N+](=O)[O-])cc1O
7.14	AttenGpKa training set	0	-1	Nc1cccc([N+](=O)[O-])c1O,[NH3+]c1cccc([N+](=O)[O-])c1[O-]	Nc1cccc([N+](=O)[O-])c1[O-]	mol23753	Nc1cccc([N+](=O)[O-])c1O
2.62	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1O	Nc1cccc([N+](=O)[O-])c1O,[NH3+]c1cccc([N+](=O)[O-])c1[O-]	mol23753	Nc1cccc([N+](=O)[O-])c1O
0.68	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])c(O)c1	[NH3+]c1ccc([N+](=O)[O-])c([O-])c1,Nc1ccc([N+](=O)[O-])c(O)c1	mol23754	Nc1ccc([N+](=O)[O-])c(O)c1
-0.53	AttenGpKa training set	1	0	[NH3+]c1c(O)cccc1[N+](=O)[O-]	Nc1c(O)cccc1[N+](=O)[O-],[NH3+]c1c([O-])cccc1[N+](=O)[O-]	mol23755	Nc1c(O)cccc1[N+](=O)[O-]
8.0	AttenGpKa training set	0	-1	[NH3+]c1cccc([O-])c1[N+](=O)[O-],Nc1cccc(O)c1[N+](=O)[O-]	Nc1cccc([O-])c1[N+](=O)[O-]	mol23756	Nc1cccc(O)c1[N+](=O)[O-]
-0.58	AttenGpKa training set	1	0	[NH3+]c1cccc(O)c1[N+](=O)[O-]	[NH3+]c1cccc([O-])c1[N+](=O)[O-],Nc1cccc(O)c1[N+](=O)[O-]	mol23756	Nc1cccc(O)c1[N+](=O)[O-]
4.22	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1Cl	CN(C)c1ccccc1Cl	mol23757	CN(C)c1ccccc1Cl
3.74	AttenGpKa training set	1	0	CCc1cc(Cl)ccc1[NH3+]	CCc1cc(Cl)ccc1N	mol23758	CCc1cc(Cl)ccc1N
3.2	AttenGpKa training set	1	0	c1ccc([NH+]2CCOCC2)cc1	c1ccc(N2CCOCC2)cc1	mol23767	c1ccc(N2CCOCC2)cc1
6.64	AttenGpKa training set	1	0	CN(C)c1ccccc1[NH+](C)C	CN(C)c1ccccc1N(C)C	mol23775	CN(C)c1ccccc1N(C)C
5.11	AttenGpKa training set	1	0	C[NH+](CCCO)c1ccccc1	CN(CCCO)c1ccccc1	mol23777	CN(CCCO)c1ccccc1
4.59	AttenGpKa training set	1	0	OCCCC[NH2+]c1ccccc1	OCCCCNc1ccccc1	mol23779	OCCCCNc1ccccc1
4.57	AttenGpKa training set	1	0	Cc1ccc([NH2+]CCCO)cc1	Cc1ccc(NCCCO)cc1	mol23781	Cc1ccc(NCCCO)cc1
2.33	AttenGpKa training set	1	0	CCc1ccc([N+](=O)[O-])cc1[NH3+]	CCc1ccc([N+](=O)[O-])cc1N	mol23782	CCc1ccc([N+](=O)[O-])cc1N
2.92	AttenGpKa training set	1	0	C[NH+](C)c1ccccc1[N+](=O)[O-]	CN(C)c1ccccc1[N+](=O)[O-]	mol23783	CN(C)c1ccccc1[N+](=O)[O-]
-0.49	AttenGpKa training set	1	0	C[NH2+]c1c(C)cccc1[N+](=O)[O-]	CNc1c(C)cccc1[N+](=O)[O-]	mol23784	CNc1c(C)cccc1[N+](=O)[O-]
-0.8	AttenGpKa training set	1	0	CCc1cccc([N+](=O)[O-])c1[NH3+]	CCc1cccc([N+](=O)[O-])c1N	mol23786	CCc1cccc([N+](=O)[O-])c1N
4.69	AttenGpKa training set	1	0	OCCC[NH2+]c1ccc(O)cc1	OCCCNc1ccc(O)cc1,[O-]c1ccc([NH2+]CCCO)cc1	mol23788	OCCCNc1ccc(O)cc1
-0.64	AttenGpKa training set	1	0	COc1cccc([NH3+])c1[N+](=O)[O-]	COc1cccc(N)c1[N+](=O)[O-]	mol23790	COc1cccc(N)c1[N+](=O)[O-]
-0.48	AttenGpKa training set	1	0	COc1cccc([N+](=O)[O-])c1[NH3+]	COc1cccc([N+](=O)[O-])c1N	mol23791	COc1cccc([N+](=O)[O-])c1N
2.47	AttenGpKa training set	1	0	COc1c([NH3+])cccc1[N+](=O)[O-]	COc1c(N)cccc1[N+](=O)[O-]	mol23793	COc1c(N)cccc1[N+](=O)[O-]
2.66	AttenGpKa training set	1	0	N#Cc1cccc2cc([NH3+])ccc12	N#Cc1cccc2cc(N)ccc12	mol23794	N#Cc1cccc2cc(N)ccc12
1.3	AttenGpKa training set	1	0	[OH+]=C(CCl)Nc1ccccc1	O=C(CCl)Nc1ccccc1	mol23795	O=C(CCl)Nc1ccccc1
2.36	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)CCl)cc1	Nc1ccc(C(=O)CCl)cc1	mol23796	Nc1ccc(C(=O)CCl)cc1
5.61	AttenGpKa training set	1	0	[NH3+]c1ccc(O)cc1OCCO	Nc1ccc(O)cc1OCCO,[NH3+]c1ccc([O-])cc1OCCO	mol23797	Nc1ccc(O)cc1OCCO
4.98	AttenGpKa training set	1	0	[NH3+]c1ccc([C@]23CCC[C@H]2C3)cc1	Nc1ccc([C@]23CCC[C@H]2C3)cc1	mol5994	Nc1ccc(C23CCCC2C3)cc1
1.3	AttenGpKa training set	1	0	CC(=O)c1ccc(NC(C)=[OH+])cc1,CC(=O)Nc1ccc(C(C)=[OH+])cc1	CC(=O)Nc1ccc(C(C)=O)cc1	mol23805	CC(=O)Nc1ccc(C(C)=O)cc1
8.02	AttenGpKa training set	1	0	CCCC[NH+](CC)c1ccccc1	CCCCN(CC)c1ccccc1	mol23811	CCCCN(CC)c1ccccc1
4.41	AttenGpKa training set	1	0	CC(C)c1cccc(C(C)C)c1[NH3+]	CC(C)c1cccc(C(C)C)c1N	mol23817	CC(C)c1cccc(C(C)C)c1N
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH3+])c(C)c1	CC[NH+](CC)c1ccc(N)c(C)c1,CCN(CC)c1ccc([NH3+])c(C)c1	mol6026	CCN(CC)c1ccc(N)c(C)c1
8.11	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(N)c(C)c1,CCN(CC)c1ccc([NH3+])c(C)c1	CCN(CC)c1ccc(N)c(C)c1	mol6026	CCN(CC)c1ccc(N)c(C)c1
4.64	AttenGpKa training set	1	0	Cc1ccc([NH2+]CCCCO)cc1	Cc1ccc(NCCCCO)cc1	mol23821	Cc1ccc(NCCCCO)cc1
4.53	AttenGpKa training set	1	0	OCCCCC[NH2+]c1ccccc1	OCCCCCNc1ccccc1	mol23823	OCCCCCNc1ccccc1
6.29	AttenGpKa training set	1	0	CC[NH+](CC)c1cccc(OC)c1	CCN(CC)c1cccc(OC)c1	mol23825	CCN(CC)c1cccc(OC)c1
7.22	AttenGpKa training set	1	0	CC[NH+](CC)c1ccc(OC)cc1	CCN(CC)c1ccc(OC)cc1	mol23826	CCN(CC)c1ccc(OC)cc1
2.38	AttenGpKa training set	1	0	CC(C)c1ccc([N+](=O)[O-])cc1[NH3+]	CC(C)c1ccc([N+](=O)[O-])cc1N	mol23828	CC(C)c1ccc([N+](=O)[O-])cc1N
2.23	AttenGpKa training set	1	0	C[NH2+]c1c(OC)cccc1[N+](=O)[O-]	CNc1c(OC)cccc1[N+](=O)[O-]	mol23832	CNc1c(OC)cccc1[N+](=O)[O-]
0.32	AttenGpKa training set	1	0	CCOc1ccc([NH3+])c([N+](=O)[O-])c1	CCOc1ccc(N)c([N+](=O)[O-])c1	mol23833	CCOc1ccc(N)c([N+](=O)[O-])c1
-2.46	AttenGpKa training set	1	0	[NH3+]c1cccc([N+](=O)[O-])c1[N+](=O)[O-]	Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]	mol23834	Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
4.49	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc(O)cc2)cc1	Nc1ccc(-c2ccc(O)cc2)cc1,[NH3+]c1ccc(-c2ccc([O-])cc2)cc1	mol23837	Nc1ccc(-c2ccc(O)cc2)cc1
0.84	AttenGpKa training set	1	0	C[NH2+]c1c(Cl)cccc1[N+](=O)[O-]	CNc1c(Cl)cccc1[N+](=O)[O-]	mol23841	CNc1c(Cl)cccc1[N+](=O)[O-]
-2.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]CO)cc1F	O=[N+]([O-])c1ccc(NCO)cc1F	mol23842	O=[N+]([O-])c1ccc(NCO)cc1F
5.61	AttenGpKa training set	1	0	CNc1cccc2cccc([NH2+]C)c12	CNc1cccc2cccc(NC)c12	mol6299	CNc1cccc2cccc(NC)c12
4.47	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc(F)cc2)cc1	Nc1ccc(-c2ccc(F)cc2)cc1	mol23844	Nc1ccc(-c2ccc(F)cc2)cc1
14.9	AttenGpKa training set	0	-1	CN(C)c1cccc2cccc(O)c12,C[NH+](C)c1cccc2cccc([O-])c12	CN(C)c1cccc2cccc([O-])c12	mol23845	CN(C)c1cccc2cccc(O)c12
4.78	AttenGpKa training set	1	0	[NH3+]c1ccc([C@]23CCCC[C@H]2C3)cc1	Nc1ccc([C@]23CCCC[C@H]2C3)cc1	mol5993	Nc1ccc(C23CCCCC2C3)cc1
10.26	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1C	[CH2-]C(=O)CC(=O)Nc1ccccc1C,CC(=O)CC(=O)[N-]c1ccccc1C,CC(=O)[CH-]C(=O)Nc1ccccc1C	mol23849	CC(=O)CC(=O)Nc1ccccc1C
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1cc(C)c([NH3+])c(C)c1	CCN(CC)c1cc(C)c([NH3+])c(C)c1,CC[NH+](CC)c1cc(C)c(N)c(C)c1	mol23854	CCN(CC)c1cc(C)c(N)c(C)c1
8.2	AttenGpKa training set	1	0	CCN(CC)c1cc(C)c([NH3+])c(C)c1,CC[NH+](CC)c1cc(C)c(N)c(C)c1	CCN(CC)c1cc(C)c(N)c(C)c1	mol23854	CCN(CC)c1cc(C)c(N)c(C)c1
4.11	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3ccccc3c2c1	Nc1ccc2ccc3ccccc3c2c1	mol23857	Nc1ccc2ccc3ccccc3c2c1
3.3	AttenGpKa training set	1	0	[NH3+]c1cccc2ccc3ccccc3c12	Nc1cccc2ccc3ccccc3c12	mol23858	Nc1cccc2ccc3ccccc3c12
4.04	AttenGpKa training set	1	0	[NH3+]c1ccc2c(ccc3ccccc32)c1	Nc1ccc2c(ccc3ccccc32)c1	mol23859	Nc1ccc2c(ccc3ccccc32)c1
3.68	AttenGpKa training set	1	0	[NH3+]c1cc2ccccc2c2ccccc12	Nc1cc2ccccc2c2ccccc12	mol23860	Nc1cc2ccccc2c2ccccc12
3.43	AttenGpKa training set	1	0	[NH3+]c1cccc2c1ccc1ccccc12	Nc1cccc2c1ccc1ccccc12	mol23862	Nc1cccc2c1ccc1ccccc12
5.59	AttenGpKa training set	1	0	CCCCCCOc1ccc([NH3+])cc1	CCCCCCOc1ccc(N)cc1	mol23865	CCCCCCOc1ccc(N)cc1
-3.46	AttenGpKa training set	1	0	C[NH2+]c1ccc(C(C)=O)cc1[N+](=O)[O-]	CNc1ccc(C(C)=O)cc1[N+](=O)[O-]	mol23867	CNc1ccc(C(C)=O)cc1[N+](=O)[O-]
0.89	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)c(Cl)c1Cl	Nc1ccc(Cl)c(Cl)c1Cl	mol23869	Nc1ccc(Cl)c(Cl)c1Cl
-4.74	AttenGpKa training set	1	0	[2H]C([2H])([2H])[NH2+]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	[2H]C([2H])([2H])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol23871	[2H]C([2H])([2H])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-2.14	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23872	CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-0.62	AttenGpKa training set	1	0	[NH3+]c1cc(OCCO)ccc1[N+](=O)[O-]	Nc1cc(OCCO)ccc1[N+](=O)[O-]	mol23878	Nc1cc(OCCO)ccc1[N+](=O)[O-]
3.81	AttenGpKa training set	1	0	C[NH+](C)c1cccc(Br)c1	CN(C)c1cccc(Br)c1	mol23879	CN(C)c1cccc(Br)c1
4.61	AttenGpKa training set	1	0	COc1ccc(-c2cccc([NH3+])c2)cc1	COc1ccc(-c2cccc(N)c2)cc1	mol23882	COc1ccc(-c2cccc(N)c2)cc1
6.43	AttenGpKa training set	1	0	CNc1cccc2cccc([NH+](C)C)c12,C[NH2+]c1cccc2cccc(N(C)C)c12	CNc1cccc2cccc(N(C)C)c12	mol6302	CNc1cccc2cccc(N(C)C)c12
-5.41	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	mol23885	Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
7.75	AttenGpKa training set	1	0	COc1cccc2cccc([NH+](C)C)c12	COc1cccc2cccc(N(C)C)c12	mol23886	COc1cccc2cccc(N(C)C)c12
2.61	AttenGpKa training set	1	0	CCC(=O)c1ccc(NC(=[OH+])CC)cc1,CCC(=O)Nc1ccc(C(=[OH+])CC)cc1	CCC(=O)Nc1ccc(C(=O)CC)cc1	mol23890	CCC(=O)Nc1ccc(C(=O)CC)cc1
0.0	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1C(F)(F)F	Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	mol23898	Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
10.62	AttenGpKa training set	0	-1	COc1ccc(NC(=O)CC(C)=O)cc1	[CH2-]C(=O)CC(=O)Nc1ccc(OC)cc1,COc1ccc([N-]C(=O)CC(C)=O)cc1,COc1ccc(NC(=O)[CH-]C(C)=O)cc1	mol23901	COc1ccc(NC(=O)CC(C)=O)cc1
3.0	AttenGpKa training set	2	1	[NH3+]c1ccc2[nH+]c(-c3ccccc3)[nH]c2c1	Nc1ccc2[nH+]c(-c3ccccc3)[nH]c2c1,[NH3+]c1ccc2nc(-c3ccccc3)[nH]c2c1	mol23904	Nc1ccc2nc(-c3ccccc3)[nH]c2c1
5.84	AttenGpKa training set	1	0	Nc1ccc2[nH+]c(-c3ccccc3)[nH]c2c1,[NH3+]c1ccc2nc(-c3ccccc3)[nH]c2c1	Nc1ccc2nc(-c3ccccc3)[nH]c2c1	mol23904	Nc1ccc2nc(-c3ccccc3)[nH]c2c1
13.0	AttenGpKa training set	0	-1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[n-]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
5.495	AttenGpKa training set	1	0	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	Nc1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
1.38	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1	Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1,[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1	mol23906	Nc1ccc(-c2nc3ccccc3[nH]2)cc1
10.25	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc(Cl)cc1	CC(=O)CC(=O)[N-]c1ccc(Cl)cc1,CC(=O)[CH-]C(=O)Nc1ccc(Cl)cc1,[CH2-]C(=O)CC(=O)Nc1ccc(Cl)cc1	mol23909	CC(=O)CC(=O)Nc1ccc(Cl)cc1
9.71	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccccc1Cl	[CH2-]C(=O)CC(=O)Nc1ccccc1Cl,CC(=O)[CH-]C(=O)Nc1ccccc1Cl,CC(=O)CC(=O)[N-]c1ccccc1Cl	mol23910	CC(=O)CC(=O)Nc1ccccc1Cl
-2.22	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23912	CN(C)c1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-1.24	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	mol23913	CNc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
-1.87	AttenGpKa training set	1	0	C[NH+](C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol23914	CN(C)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
4.55	AttenGpKa training set	1	0	[NH3+]c1ccc(NC(=O)c2ccccc2)cc1	Nc1ccc(NC(=O)c2ccccc2)cc1	mol11862	Nc1ccc(NC(=O)c2ccccc2)cc1
2.94	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccccc2)cc1	Nc1ccc(C(=O)Nc2ccccc2)cc1	mol23916	Nc1ccc(C(=O)Nc2ccccc2)cc1
-1.4	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([NH2+]CO)cc([N+](=O)[O-])c1	O=[N+]([O-])c1cc(NCO)cc([N+](=O)[O-])c1	mol23918	O=[N+]([O-])c1cc(NCO)cc([N+](=O)[O-])c1
3.87	AttenGpKa training set	1	0	OCC[NH+](c1ccccc1)c1ccccc1	OCCN(c1ccccc1)c1ccccc1	mol23920	OCCN(c1ccccc1)c1ccccc1
3.93	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	mol23921	Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
4.2	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccccc2[N+](=O)[O-])cc1	Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1	mol23922	Nc1ccc(-c2ccccc2[N+](=O)[O-])cc1
3.84	AttenGpKa training set	1	0	[NH3+]c1cccc(-c2ccc([N+](=O)[O-])cc2)c1	Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1	mol23923	Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1
-4.1	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1[NH2+]c1ccccc1	O=[N+]([O-])c1ccccc1Nc1ccccc1	mol23924	O=[N+]([O-])c1ccccc1Nc1ccccc1
-2.02	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]	mol23926	CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
9.59	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)C(F)(F)F)c(C)c1	Cc1ccc([N-]C(=O)C(F)(F)F)c(C)c1	mol23931	Cc1ccc(NC(=O)C(F)(F)F)c(C)c1
9.4	AttenGpKa training set	0	-1	Cc1cccc(C)c1NC(=O)C(F)(F)F	Cc1cccc(C)c1[N-]C(=O)C(F)(F)F	mol23932	Cc1cccc(C)c1NC(=O)C(F)(F)F
3.98	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3cccc4ccc1c2c34	Nc1ccc2ccc3cccc4ccc1c2c34	mol23933	Nc1ccc2ccc3cccc4ccc1c2c34
6.5	AttenGpKa training set	1	0	CCN(C)c1ccc([NH+]2CCOCC2)cc1,CC[NH+](C)c1ccc(N2CCOCC2)cc1	CCN(C)c1ccc(N2CCOCC2)cc1	mol23944	CCN(C)c1ccc(N2CCOCC2)cc1
3.75	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH+](CC)CC)cc1	CCN(CC)c1ccc([NH+](CC)CC)cc1	mol23945	CCN(CC)c1ccc(N(CC)CC)cc1
8.28	AttenGpKa training set	1	0	CCN(CC)c1ccc([NH+](CC)CC)cc1	CCN(CC)c1ccc(N(CC)CC)cc1	mol23945	CCN(CC)c1ccc(N(CC)CC)cc1
9.65	AttenGpKa training set	0	-1	CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1	CC(=O)[CH-]C(=O)Nc1ccc([N+](=O)[O-])cc1,[CH2-]C(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1,CC(=O)CC(=O)[N-]c1ccc([N+](=O)[O-])cc1	mol23946	CC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1
1.02	AttenGpKa training set	3	2	[NH3+]c1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	[NH3+]c1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1,Nc1ccc2[nH+]c(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
3.12	AttenGpKa training set	3	2	[NH3+]c1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	[NH3+]c1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1,Nc1ccc2[nH+]c(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2[nH]c3cc([NH3+])ccc3[nH+]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
6.43	AttenGpKa training set	1	0	Nc1ccc(-c2[nH]c3cc(N)ccc3[nH+]2)cc1,Nc1ccc2nc(-c3ccc([NH3+])cc3)[nH]c2c1,Nc1ccc(-c2nc3ccc([NH3+])cc3[nH]2)cc1	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1	mol23948	Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1
-8.79	AttenGpKa training set	1	0	CC(=O)c1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CC(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol23950	CC(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-1.66	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])c([NH+](C)C)c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1	mol6073	Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1
2.0	AttenGpKa training set	2	1	Cc1cc(/[NH+]=N/c2ccccc2C)ccc1[NH3+],Cc1cc(/[NH+]=[NH+]/c2ccccc2C)ccc1N,Cc1cc(/N=[NH+]/c2ccccc2C)ccc1[NH3+]	Cc1cc(/N=[NH+]/c2ccccc2C)ccc1N,Cc1cc(/N=N/c2ccccc2C)ccc1[NH3+]	mol23954	Cc1cc(/N=N/c2ccccc2C)ccc1N
4.52	AttenGpKa training set	1	0	Cc1ccc(C(=O)Nc2ccc([NH3+])cc2)cc1	Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1	mol11973	Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1
4.39	AttenGpKa training set	1	0	CC(=O)Nc1ccccc1-c1ccc([NH3+])cc1	CC(=O)Nc1ccccc1-c1ccc(N)cc1	mol23958	CC(=O)Nc1ccccc1-c1ccc(N)cc1
4.6	AttenGpKa training set	1	0	CC(=O)Nc1ccc(-c2ccc([NH3+])cc2)cc1	CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1	mol23959	CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1
4.57	AttenGpKa training set	1	0	CC(=O)Nc1ccc(-c2cccc([NH3+])c2)cc1	CC(=O)Nc1ccc(-c2cccc(N)c2)cc1	mol23960	CC(=O)Nc1ccc(-c2cccc(N)c2)cc1
2.96	AttenGpKa training set	1	0	Cc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1	Cc1ccc(NC(=O)c2ccc(N)cc2)cc1	mol23961	Cc1ccc(NC(=O)c2ccc(N)cc2)cc1
-8.26	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],[NH3+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol23962	Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-3.79	AttenGpKa training set	1	0	CCOc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CCOc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol23964	CCOc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-0.63	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]	mol23965	CNc1c([N+](=O)[O-])cc(OC)cc1[N+](=O)[O-]
-3.42	AttenGpKa training set	1	0	C[NH+](c1ccccc1)c1ccc([N+](=O)[O-])cc1	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1	mol6057	CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1
-0.86	AttenGpKa training set	1	0	[NH3+]c1c(Cl)c(Cl)cc(Cl)c1Cl	Nc1c(Cl)c(Cl)cc(Cl)c1Cl	mol23970	Nc1c(Cl)c(Cl)cc(Cl)c1Cl
1.15	AttenGpKa training set	1	0	[NH3+]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	mol23971	Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
-1.35	AttenGpKa training set	1	0	C[NH2+]c1ccc(Br)cc1[N+](=O)[O-]	CNc1ccc(Br)cc1[N+](=O)[O-]	mol23977	CNc1ccc(Br)cc1[N+](=O)[O-]
-4.53	AttenGpKa training set	1	0	C[NH2+]c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	mol23978	CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
-2.62	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol23981	CNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
8.2	AttenGpKa training set	0	-1	O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F	O=C([N-]c1cccc([N+](=O)[O-])c1)C(F)(F)F	mol23985	O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)F
-3.67	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cccc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]	mol23986	N#CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
-1.2	AttenGpKa training set	1	0	Clc1ccc([NH2+]c2cccc(Cl)c2)cc1	Clc1ccc(Nc2cccc(Cl)c2)cc1	mol23988	Clc1ccc(Nc2cccc(Cl)c2)cc1
-0.8	AttenGpKa training set	1	0	FC(F)(F)c1cccc([NH2+]c2ccccc2)c1	FC(F)(F)c1cccc(Nc2ccccc2)c1	mol23990	FC(F)(F)c1cccc(Nc2ccccc2)c1
-4.81	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]	mol23992	CNc1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]
-3.63	AttenGpKa training set	3	2	Cc1ccc(/[NH+]=[NH+]/c2ccc([NH+](C)C)cc2)cc1	Cc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1,Cc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1,Cc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1	mol3403	Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
3.1	AttenGpKa training set	2	1	C[n+]1ccccc1/C=C/c1ccc([NH+](C)C)cc1	CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1	mol23999	CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1
7.9	AttenGpKa training set	1	0	CN(C)c1ccccc1-c1ccccc1[NH+](C)C	CN(C)c1ccccc1-c1ccccc1N(C)C	mol24001	CN(C)c1ccccc1-c1ccccc1N(C)C
-4.44	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],C[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol24002	CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-5.78	AttenGpKa training set	1	0	[2H]C([2H])([2H])[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	[2H]C([2H])([2H])Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24004	[2H]C([2H])([2H])Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-5.83	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6060	CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
4.62	AttenGpKa training set	1	0	COc1ccc(C(=O)Nc2ccc([NH3+])cc2)cc1	COc1ccc(C(=O)Nc2ccc(N)cc2)cc1	mol11974	COc1ccc(C(=O)Nc2ccc(N)cc2)cc1
2.99	AttenGpKa training set	1	0	COc1ccc(NC(=O)c2ccc([NH3+])cc2)cc1	COc1ccc(NC(=O)c2ccc(N)cc2)cc1	mol24008	COc1ccc(NC(=O)c2ccc(N)cc2)cc1
12.3	AttenGpKa training set	1	0	C/[NH+]=C1\CCCc2oc3cccc(N(C)C)c3c21,C/N=C1\CCCc2oc3cccc([NH+](C)C)c3c21	C/N=C1\CCCc2oc3cccc(N(C)C)c3c21	mol24010	C/N=C1\CCCc2oc3cccc(N(C)C)c3c21
2.75	AttenGpKa training set	1	0	[NH3+]c1cccc2c3ccccc3c3ccccc3c12	Nc1cccc2c3ccccc3c3ccccc3c12	mol24014	Nc1cccc2c3ccccc3c3ccccc3c12
3.7	AttenGpKa training set	1	0	[NH3+]c1ccc2c3ccccc3c3ccccc3c2c1	Nc1ccc2c3ccccc3c3ccccc3c2c1	mol24015	Nc1ccc2c3ccccc3c3ccccc3c2c1
3.16	AttenGpKa training set	1	0	Nc1ccc([NH+](C(F)(F)F)C(F)(F)F)cc1,[NH3+]c1ccc(N(C(F)(F)F)C(F)(F)F)cc1	Nc1ccc(N(C(F)(F)F)C(F)(F)F)cc1	mol24025	Nc1ccc(N(C(F)(F)F)C(F)(F)F)cc1
3.31	AttenGpKa training set	1	0	Nc1cccc([NH+](C(F)(F)F)C(F)(F)F)c1,[NH3+]c1cccc(N(C(F)(F)F)C(F)(F)F)c1	Nc1cccc(N(C(F)(F)F)C(F)(F)F)c1	mol24026	Nc1cccc(N(C(F)(F)F)C(F)(F)F)c1
4.7	AttenGpKa training set	1	0	COc1cc(N)ccc1-c1ccc([NH3+])cc1OC	COc1cc(N)ccc1-c1ccc(N)cc1OC	mol24027	COc1cc(N)ccc1-c1ccc(N)cc1OC
-3.12	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol6008	CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
4.54	AttenGpKa training set	1	0	[NH3+]c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	mol11915	Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1
2.75	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	mol24029	Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
4.37	AttenGpKa training set	1	0	[NH3+]c1cccc(-c2ccc(Br)cc2)c1	Nc1cccc(-c2ccc(Br)cc2)c1	mol24031	Nc1cccc(-c2ccc(Br)cc2)c1
-0.1795	AttenGpKa training set	1	0	Brc1cccc([NH2+]c2ccccc2)c1	Brc1cccc(Nc2ccccc2)c1	mol24032	Brc1cccc(Nc2ccccc2)c1
3.84	AttenGpKa training set	1	0	CS(=O)(=O)c1ccc(-c2ccc([NH3+])cc2)cc1	CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1	mol24033	CS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1
3.97	AttenGpKa training set	1	0	CS(=O)(=O)c1cccc(-c2ccc([NH3+])cc2)c1	CS(=O)(=O)c1cccc(-c2ccc(N)cc2)c1	mol24034	CS(=O)(=O)c1cccc(-c2ccc(N)cc2)c1
-2.5	AttenGpKa training set	1	0	CS(=O)(=O)c1ccc([NH2+]c2ccccc2)cc1	CS(=O)(=O)c1ccc(Nc2ccccc2)cc1	mol24035	CS(=O)(=O)c1ccc(Nc2ccccc2)cc1
3.43	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2Cl)c(Cl)c1	Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1	mol24041	Nc1ccc(-c2ccc(N)cc2Cl)c(Cl)c1
-2.21	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH+]2CCOCC2)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	mol24043	O=[N+]([O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
-4.77	AttenGpKa training set	1	0	C[NH+](C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	C[NH+](C)c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-],CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	mol24052	CN(C)c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-2.13	AttenGpKa training set	2	1	COc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1,COc1ccc(/N=[NH+]/c2ccc([NH+](C)C)cc2)cc1,COc1ccc(/[NH+]=N/c2ccc([NH+](C)C)cc2)cc1	COc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1,COc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1	mol3401	COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
2.34	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	mol24058	Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
-5.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2cccc([N+](=O)[O-])c2)cc1	O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1	mol24071	O=[N+]([O-])c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1
-4.72	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(Cl)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(Cl)cc2)cc1	mol3395	CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
-3.54	AttenGpKa training set	1	0	[NH3+]c1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	Nc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	mol24077	Nc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]
-9.75	AttenGpKa training set	1	0	CS(=O)(=O)c1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol24078	CS(=O)(=O)c1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
7.77	AttenGpKa training set	0	-1	Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(F)(F)F	Cc1ccc([N+](=O)[O-])c(C)c1[N-]C(=O)C(F)(F)F	mol24085	Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(F)(F)F
3.12	AttenGpKa training set	2	1	C[n+]1ccccc1/C=C/C=C/c1ccc([NH+](C)C)cc1	CN(C)c1ccc(/C=C/C=C/c2cccc[n+]2C)cc1	mol24089	CN(C)c1ccc(/C=C/C=C/c2cccc[n+]2C)cc1
-4.39	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]	mol24099	N#CCCNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
-6.69	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc([N+](=O)[O-])cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc([N+](=O)[O-])cc2)cc1	mol3404	CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
12.7	AttenGpKa training set	1	0	CCN(CC)c1cccc2cccc([NH+](CC)CC)c12	CCN(CC)c1cccc2cccc(N(CC)CC)c12	mol24103	CCN(CC)c1cccc2cccc(N(CC)CC)c12
-7.11	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCO)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1	mol24104	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1
1.31	AttenGpKa training set	1	0	c1ccc(/N=[NH+]/N(c2ccccc2)c2ccccc2)cc1,c1ccc(/N=N/[NH+](c2ccccc2)c2ccccc2)cc1	c1ccc(/N=N/N(c2ccccc2)c2ccccc2)cc1	mol24108	c1ccc(/N=N/N(c2ccccc2)c2ccccc2)cc1
4.0	AttenGpKa training set	1	0	c1ccc(C[NH+](Cc2ccccc2)c2ccccc2)cc1	c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1	mol24109	c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1
-2.71	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]	mol24113	CNc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]
-5.61	AttenGpKa training set	1	0	C[NH2+]c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]	CNc1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]	mol24114	CNc1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
-6.01	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-],N#CCC[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]	mol24121	N#CCCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
-3.55	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(C(C)(C)C)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(C(C)(C)C)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(C(C)(C)C)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(C(C)(C)C)cc2)cc1	mol24127	CN(C)c1ccc(/N=N/c2ccc(C(C)(C)C)cc2)cc1
-4.5	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc([NH2+]c2cccc(C(F)(F)F)c2)cc1	O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	mol24128	O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1
9.4	AttenGpKa training set	1	0	CN(C)c1cccc2c1-c1c(cccc1[NH+](C)C)COC2	CN(C)c1cccc2c1-c1c(cccc1N(C)C)COC2	mol24133	CN(C)c1cccc2c1-c1c(cccc1N(C)C)COC2
-5.71	AttenGpKa training set	1	0	CC[NH+](CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6027	CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-6.52	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCCO)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCCO)c([N+](=O)[O-])c1	mol24144	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCCO)c([N+](=O)[O-])c1
1.97	AttenGpKa training set	2	1	C[n+]1c(/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21	CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1	mol24148	CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
-4.21	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	mol5998	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
-7.14	AttenGpKa training set	1	0	CS(=O)(=O)c1cc([N+](=O)[O-])c([NH2+]CCC#N)c([N+](=O)[O-])c1	CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCC#N)c([N+](=O)[O-])c1	mol24183	CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCC#N)c([N+](=O)[O-])c1
8.05	AttenGpKa training set	1	0	COc1cc(N)c2c(c1OC)[C@]13CC[NH+](C)[C@H](C2)[C@@H]1C=C[C@H](O)C3,COc1cc([NH3+])c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3	COc1cc(N)c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3	mol24184	COc1cc(N)c2c(c1OC)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C[C@H](O)C3
2.63	AttenGpKa training set	2	1	C[n+]1c(/C=C/C=C/c2ccc([NH+](C)C)cc2)ccc2ccccc21	CN(C)c1ccc(/C=C/C=C/c2ccc3ccccc3[n+]2C)cc1	mol24186	CN(C)c1ccc(/C=C/C=C/c2ccc3ccccc3[n+]2C)cc1
1.69	AttenGpKa training set	1	0	CC(C)Nc1ccc([NH2+]C(C)C)c2c1C(=O)c1ccccc1C2=O	CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O	mol24192	CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O
-0.595	AttenGpKa training set	1	0	[NH3+]c1c(Br)cc(Br)cc1Br	Nc1c(Br)cc(Br)cc1Br	mol24194	Nc1c(Br)cc(Br)cc1Br
-6.29	AttenGpKa training set	1	0	CC(C[NH2+]c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol24202	CC(CNc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
3.19	AttenGpKa training set	1	0	Nc1ccc(-c2ccc([NH3+])cc2Br)c(Br)c1	Nc1ccc(-c2ccc(N)cc2Br)c(Br)c1	mol24209	Nc1ccc(-c2ccc(N)cc2Br)c(Br)c1
-6.93	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol5997	CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-4.94	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2ccc(I)cc2)cc1,C[NH+](C)c1ccc(/N=[NH+]/c2ccc(I)cc2)cc1	mol3400	CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1
-8.78	AttenGpKa training set	1	0	CC(C[NH2+]c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC(CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],CC(C[NH2+]c1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol24218	CC(CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
-10.56	AttenGpKa training set	1	0	C[NH+](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6054	CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
0.43	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([NH2+]c3ccc([N+](=O)[O-])cc3)cc2)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1	mol24221	O=[N+]([O-])c1ccc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
2.86	AttenGpKa training set	2	1	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc([NH+](C)C)cc3)[n+]2C)cc1	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1	mol24232	CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1
-7.93	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol24233	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Cl)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
-8.17	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24240	CN(c1ccc(Br)c(Br)c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-8.17	AttenGpKa training set	1	0	C[NH+](c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CN(c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol24241	CN(c1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
-7.83	AttenGpKa training set	1	0	O=[N+]([O-])c1cc([N+](=O)[O-])c([NH2+]CCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1	mol24244	O=[N+]([O-])c1cc([N+](=O)[O-])c(NCCC(Br)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1
9.55	AttenGpKa training set	1	0	NCc1cccc([NH3+])c1,Nc1cccc(C[NH3+])c1	NCc1cccc(N)c1	mol24249	NCc1cccc(N)c1
6.6	AttenGpKa training set	1	0	[NH3+][C@@H](O)c1ccccc1	N[C@@H](O)c1ccccc1	mol24250	NC(O)c1ccccc1
10.05	AttenGpKa training set	1	0	NCCc1ccc([NH3+])cc1,Nc1ccc(CC[NH3+])cc1	NCCc1ccc(N)cc1	mol24252	NCCc1ccc(N)cc1
9.29	AttenGpKa training set	1	0	[NH3+]Cc1cccc(CO)c1	NCc1cccc(CO)c1	mol24253	NCc1cccc(CO)c1
9.03	AttenGpKa training set	2	1	[NH3+]CCC[n+]1ccccc1	NCCC[n+]1ccccc1	mol24254	NCCC[n+]1ccccc1
9.36	AttenGpKa training set	1	0	C[NH2+]CCc1cccc(O)c1	CNCCc1cccc(O)c1,C[NH2+]CCc1cccc([O-])c1	mol24257	CNCCc1cccc(O)c1
10.005	AttenGpKa training set	0	-1	COC1=CC(=O)CC=C1CN	COc1cc(=O)[cH-]cc1CN	mol24258	COC1=CC(=O)CC=C1CN
9.145	AttenGpKa training set	1	0	CO[C@H]1C=CC=C(C[NH3+])C1=O	CO[C@H]1C=CC=C(CN)C1=O	mol24259	COC1C=CC=C(CN)C1=O
9.57	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc([O-])cc1,N[C@@H](CO)c1ccc(O)cc1	N[C@@H](CO)c1ccc([O-])cc1	mol24260	NC(CO)c1ccc(O)cc1
9.66	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc([O-])cc1,N[C@@H](CO)c1ccc(O)cc1	N[C@@H](CO)c1ccc([O-])cc1	mol24260	NC(CO)c1ccc(O)cc1
9.56	AttenGpKa training set	0	-1	N[C@@H](CO)c1cccc(O)c1,[NH3+][C@@H](CO)c1cccc([O-])c1	N[C@@H](CO)c1cccc([O-])c1	mol24261	NC(CO)c1cccc(O)c1
9.63	AttenGpKa training set	0	-1	N[C@@H](CO)c1cccc(O)c1,[NH3+][C@@H](CO)c1cccc([O-])c1	N[C@@H](CO)c1cccc([O-])c1	mol24261	NC(CO)c1cccc(O)c1
9.42	AttenGpKa training set	0	-1	N[C@H](CO)c1ccccc1O,[NH3+][C@H](CO)c1ccccc1[O-]	N[C@H](CO)c1ccccc1[O-]	mol24262	NC(CO)c1ccccc1O
9.9	AttenGpKa training set	0	-1	N[C@H](CO)c1ccccc1O,[NH3+][C@H](CO)c1ccccc1[O-]	N[C@H](CO)c1ccccc1[O-]	mol24262	NC(CO)c1ccccc1O
8.52	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(F)c1	CN(C)Cc1cccc(F)c1	mol24263	CN(C)Cc1cccc(F)c1
9.17	AttenGpKa training set	1	0	[NH3+]Cc1ccc2ccccc2c1	NCc1ccc2ccccc2c1	mol24268	NCc1ccc2ccccc2c1
9.4	AttenGpKa training set	1	0	CC(C)(C)c1cccc(C[NH3+])c1	CC(C)(C)c1cccc(CN)c1	mol24269	CC(C)(C)c1cccc(CN)c1
9.45	AttenGpKa training set	1	0	CC(C)(C)c1ccc(C[NH3+])cc1	CC(C)(C)c1ccc(CN)cc1	mol24270	CC(C)(C)c1ccc(CN)cc1
9.44	AttenGpKa training set	1	0	[NH3+]CCc1cccc([N+](=O)[O-])c1	NCCc1cccc([N+](=O)[O-])c1	mol24272	NCCc1cccc([N+](=O)[O-])c1
9.55	AttenGpKa training set	0	-1	C[NH2+][C@@H](CO)c1ccc([O-])cc1,CN[C@@H](CO)c1ccc(O)cc1	CN[C@@H](CO)c1ccc([O-])cc1	mol24273	CNC(CO)c1ccc(O)cc1
9.79	AttenGpKa training set	0	-1	C[NH2+][C@@H](CO)c1ccc([O-])cc1,CN[C@@H](CO)c1ccc(O)cc1	CN[C@@H](CO)c1ccc([O-])cc1	mol24273	CNC(CO)c1ccc(O)cc1
9.34	AttenGpKa training set	1	0	COc1ccc(CC[NH3+])cc1O	COc1ccc(CC[NH3+])cc1[O-],COc1ccc(CCN)cc1O	mol24275	COc1ccc(CCN)cc1O
10.49	AttenGpKa training set	0	-1	COc1ccc(CC[NH3+])cc1[O-],COc1ccc(CCN)cc1O	COc1ccc(CCN)cc1[O-]	mol24275	COc1ccc(CCN)cc1O
8.72	AttenGpKa training set	1	0	[NH3+][C@@H](CO)c1ccc(O)c(O)c1	[NH3+][C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c(O)c1,N[C@@H](CO)c1ccc(O)c(O)c1	mol24276	NC(CO)c1ccc(O)c(O)c1
9.72	AttenGpKa training set	0	-1	[NH3+][C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c(O)c1,N[C@@H](CO)c1ccc(O)c(O)c1	N[C@@H](CO)c1ccc(O)c([O-])c1,[NH3+][C@@H](CO)c1ccc([O-])c([O-])c1,N[C@@H](CO)c1ccc([O-])c(O)c1	mol24276	NC(CO)c1ccc(O)c(O)c1
9.59	AttenGpKa training set	1	0	[NH3+]CCc1ccc2ccccc2c1	NCCc1ccc2ccccc2c1	mol24277	NCCc1ccc2ccccc2c1
6.75	AttenGpKa training set	1	0	c1ccc(C[NH+]2CCOCC2)cc1	c1ccc(CN2CCOCC2)cc1	mol24282	c1ccc(CN2CCOCC2)cc1
9.58	AttenGpKa training set	0	-1	C[NH+](C)[C@@H](CO)c1ccc([O-])cc1,CN(C)[C@@H](CO)c1ccc(O)cc1	CN(C)[C@@H](CO)c1ccc([O-])cc1	mol24285	CN(C)C(CO)c1ccc(O)cc1
9.5	AttenGpKa training set	0	-1	C[NH+](C)[C@@H](CO)c1ccc([O-])cc1,CN(C)[C@@H](CO)c1ccc(O)cc1	CN(C)[C@@H](CO)c1ccc([O-])cc1	mol24285	CN(C)C(CO)c1ccc(O)cc1
9.0	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc(F)c1	CCN(CC)Cc1cccc(F)c1	mol24286	CCN(CC)Cc1cccc(F)c1
9.6	AttenGpKa training set	1	0	CC(C)([NH3+])Cc1ccc(Cl)cc1	CC(C)(N)Cc1ccc(Cl)cc1	mol24287	CC(C)(N)Cc1ccc(Cl)cc1
9.54	AttenGpKa training set	0	-1	COc1cc([C@H](N)CO)ccc1O,COc1cc([C@H]([NH3+])CO)ccc1[O-]	COc1cc([C@H](N)CO)ccc1[O-]	mol24289	COc1cc(C(N)CO)ccc1O
9.56	AttenGpKa training set	0	-1	COc1cc([C@H](N)CO)ccc1O,COc1cc([C@H]([NH3+])CO)ccc1[O-]	COc1cc([C@H](N)CO)ccc1[O-]	mol24289	COc1cc(C(N)CO)ccc1O
8.75	AttenGpKa training set	1	0	C[NH2+][C@H](CO)c1ccc(O)c(O)c1	C[NH2+][C@H](CO)c1ccc(O)c([O-])c1,CN[C@H](CO)c1ccc(O)c(O)c1,C[NH2+][C@H](CO)c1ccc([O-])c(O)c1	mol24290	CNC(CO)c1ccc(O)c(O)c1
9.89	AttenGpKa training set	0	-1	C[NH2+][C@H](CO)c1ccc(O)c([O-])c1,CN[C@H](CO)c1ccc(O)c(O)c1,C[NH2+][C@H](CO)c1ccc([O-])c(O)c1	CN[C@H](CO)c1ccc(O)c([O-])c1,C[NH2+][C@H](CO)c1ccc([O-])c([O-])c1,CN[C@H](CO)c1ccc([O-])c(O)c1	mol24290	CNC(CO)c1ccc(O)c(O)c1
8.87	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc2ccccc2c1	CN(C)Cc1ccc2ccccc2c1	mol24292	CN(C)Cc1ccc2ccccc2c1
9.84	AttenGpKa training set	1	0	C[NH2+]CCc1ccc2ccccc2c1	CNCCc1ccc2ccccc2c1	mol24293	CNCCc1ccc2ccccc2c1
9.65	AttenGpKa training set	1	0	[NH3+]CCCc1ccc2ccccc2c1	NCCCc1ccc2ccccc2c1	mol24294	NCCCc1ccc2ccccc2c1
8.2	AttenGpKa training set	2	1	C[NH+](C)Cc1ccccc1C[NH+](C)C	CN(C)Cc1ccccc1C[NH+](C)C	mol24297	CN(C)Cc1ccccc1CN(C)C
10.5	AttenGpKa training set	1	0	C[NH2+]CCCCSc1ccccc1	CNCCCCSc1ccccc1	mol24298	CNCCCCSc1ccccc1
9.52	AttenGpKa training set	0	-1	CN[C@@H](CO)c1ccc(O)c(OC)c1,C[NH2+][C@@H](CO)c1ccc([O-])c(OC)c1	CN[C@@H](CO)c1ccc([O-])c(OC)c1	mol24302	CNC(CO)c1ccc(O)c(OC)c1
9.74	AttenGpKa training set	0	-1	CN[C@@H](CO)c1ccc(O)c(OC)c1,C[NH2+][C@@H](CO)c1ccc([O-])c(OC)c1	CN[C@@H](CO)c1ccc([O-])c(OC)c1	mol24302	CNC(CO)c1ccc(O)c(OC)c1
9.13	AttenGpKa training set	1	0	C[NH+](C)CCc1ccc2ccccc2c1	CN(C)CCc1ccc2ccccc2c1	mol24304	CN(C)CCc1ccc2ccccc2c1
9.86	AttenGpKa training set	1	0	[NH3+]CCCCc1ccc2ccccc2c1	NCCCCc1ccc2ccccc2c1	mol24305	NCCCCc1ccc2ccccc2c1
8.42	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc([N+](=O)[O-])c1	CCN(CC)Cc1cccc([N+](=O)[O-])c1	mol24308	CCN(CC)Cc1cccc([N+](=O)[O-])c1
10.9	AttenGpKa training set	1	0	C[NH2+]CCCCCSc1ccccc1	CNCCCCCSc1ccccc1	mol24309	CNCCCCCSc1ccccc1
9.54	AttenGpKa training set	0	-1	COc1cc([C@@H](CO)[NH+](C)C)ccc1[O-],COc1cc([C@@H](CO)N(C)C)ccc1O	COc1cc([C@@H](CO)N(C)C)ccc1[O-]	mol24310	COc1cc(C(CO)N(C)C)ccc1O
9.52	AttenGpKa training set	0	-1	COc1cc([C@@H](CO)[NH+](C)C)ccc1[O-],COc1cc([C@@H](CO)N(C)C)ccc1O	COc1cc([C@@H](CO)N(C)C)ccc1[O-]	mol24310	COc1cc(C(CO)N(C)C)ccc1O
9.18	AttenGpKa training set	1	0	COc1ccc(OC)c([C@H](O)[C@H](C)[NH3+])c1	COc1ccc(OC)c([C@H](O)[C@H](C)N)c1	mol24312	COc1ccc(OC)c(C(O)C(C)N)c1
7.713333333	AttenGpKa training set	1	0	C[NH+](Cc1ccccc1)Cc1ccccc1	CN(Cc1ccccc1)Cc1ccccc1	mol24313	CN(Cc1ccccc1)Cc1ccccc1
9.3	AttenGpKa training set	1	0	C[NH2+]CCCS(=O)(=O)c1ccccc1	CNCCCS(=O)(=O)c1ccccc1	mol24314	CNCCCS(=O)(=O)c1ccccc1
10.1	AttenGpKa training set	1	0	C[NH2+]CCCc1ccc2ccccc2c1	CNCCCc1ccc2ccccc2c1	mol24315	CNCCCc1ccc2ccccc2c1
9.93	AttenGpKa training set	1	0	[NH3+]CCCCCc1ccc2ccccc2c1	NCCCCCc1ccc2ccccc2c1	mol24316	NCCCCCc1ccc2ccccc2c1
9.26	AttenGpKa training set	1	0	CC[NH+](C)CCc1ccc2ccccc2c1	CCN(C)CCc1ccc2ccccc2c1	mol24317	CCN(C)CCc1ccc2ccccc2c1
10.0	AttenGpKa training set	1	0	C[NH+](C)CCCCCSc1ccccc1	CN(C)CCCCCSc1ccccc1	mol24324	CN(C)CCCCCSc1ccccc1
10.2	AttenGpKa training set	1	0	C[NH2+]CCCCS(=O)(=O)c1ccccc1	CNCCCCS(=O)(=O)c1ccccc1	mol24325	CNCCCCS(=O)(=O)c1ccccc1
9.23	AttenGpKa training set	1	0	CCC[NH+](C)CCc1ccc2ccccc2c1	CCCN(C)CCc1ccc2ccccc2c1	mol24326	CCCN(C)CCc1ccc2ccccc2c1
9.74	AttenGpKa training set	1	0	[NH3+]CCCCCCc1ccc2ccccc2c1	NCCCCCCc1ccc2ccccc2c1	mol24327	NCCCCCCc1ccc2ccccc2c1
9.47	AttenGpKa training set	1	0	C[NH+](C)CCCCc1ccc2ccccc2c1	CN(C)CCCCc1ccc2ccccc2c1	mol24328	CN(C)CCCCc1ccc2ccccc2c1
9.65	AttenGpKa training set	1	0	CC[NH+](C)CCCc1ccc2ccccc2c1	CCN(C)CCCc1ccc2ccccc2c1	mol24329	CCN(C)CCCc1ccc2ccccc2c1
9.09	AttenGpKa training set	1	0	[NH3+]Cc1ccc(I)cc1	NCc1ccc(I)cc1	mol24330	NCc1ccc(I)cc1
8.98	AttenGpKa training set	1	0	[NH3+]Cc1cccc(I)c1	NCc1cccc(I)c1	mol24332	NCc1cccc(I)c1
8.0	AttenGpKa training set	1	0	C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1	mol24337	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
10.6	AttenGpKa training set	1	0	C[NH2+]CCCCCS(=O)(=O)c1ccccc1	CNCCCCCS(=O)(=O)c1ccccc1	mol24338	CNCCCCCS(=O)(=O)c1ccccc1
9.35	AttenGpKa training set	1	0	CCC[NH+](C)CCCc1ccc2ccccc2c1	CCCN(C)CCCc1ccc2ccccc2c1	mol24339	CCCN(C)CCCc1ccc2ccccc2c1
9.12	AttenGpKa training set	1	0	CCCC[NH+](C)CCc1ccc2ccccc2c1	CCCCN(C)CCc1ccc2ccccc2c1	mol24340	CCCCN(C)CCc1ccc2ccccc2c1
9.61	AttenGpKa training set	1	0	[NH3+]CCCCCCCc1ccc2ccccc2c1	NCCCCCCCc1ccc2ccccc2c1	mol24341	NCCCCCCCc1ccc2ccccc2c1
9.39	AttenGpKa training set	1	0	C[NH+](C)CCCCCc1ccc2ccccc2c1	CN(C)CCCCCc1ccc2ccccc2c1	mol24342	CN(C)CCCCCc1ccc2ccccc2c1
5.11	AttenGpKa training set	2	1	C[NH+](C)Cc1cccc2cccc(C[NH+](C)C)c12	CN(C)Cc1cccc2cccc(C[NH+](C)C)c12	mol24343	CN(C)Cc1cccc2cccc(CN(C)C)c12
9.2	AttenGpKa training set	1	0	C[NH+](C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C	CN(C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C	mol24347	CN(C)Cc1ccc(C(C)(C)C)cc1C(C)(C)C
9.8	AttenGpKa training set	1	0	C[NH+](C)CCCCCS(=O)(=O)c1ccccc1	CN(C)CCCCCS(=O)(=O)c1ccccc1	mol24348	CN(C)CCCCCS(=O)(=O)c1ccccc1
9.39	AttenGpKa training set	1	0	C[NH+](C)CCCCCCc1ccc2ccccc2c1	CN(C)CCCCCCc1ccc2ccccc2c1	mol24349	CN(C)CCCCCCc1ccc2ccccc2c1
9.23	AttenGpKa training set	1	0	CCCC[NH+](C)CCCc1ccc2ccccc2c1	CCCCN(C)CCCc1ccc2ccccc2c1	mol24350	CCCCN(C)CCCc1ccc2ccccc2c1
9.07	AttenGpKa training set	1	0	CCCCC[NH+](C)CCc1ccc2ccccc2c1	CCCCCN(C)CCc1ccc2ccccc2c1	mol24351	CCCCCN(C)CCc1ccc2ccccc2c1
8.44	AttenGpKa training set	1	0	C[NH+](C)Cc1cccc(I)c1	CN(C)Cc1cccc(I)c1	mol24352	CN(C)Cc1cccc(I)c1
9.57	AttenGpKa training set	1	0	CC[NH+](CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C	CCN(CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C	mol24353	CCN(CC)[C@@H](C)[C@@H](C)NC(=O)c1ccccc1C
9.31	AttenGpKa training set	1	0	CC[NH+](CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C	CCN(CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C	mol24354	CCN(CC)[C@@H](C)[C@H](C)NC(=O)c1ccccc1C
9.17	AttenGpKa training set	1	0	CCCCC[NH+](C)CCCc1ccc2ccccc2c1	CCCCCN(C)CCCc1ccc2ccccc2c1	mol24359	CCCCCN(C)CCCc1ccc2ccccc2c1
8.85	AttenGpKa training set	1	0	C[NH+](C)CCCCCCCc1ccc2ccccc2c1	CN(C)CCCCCCCc1ccc2ccccc2c1	mol24360	CN(C)CCCCCCCc1ccc2ccccc2c1
8.65	AttenGpKa training set	1	0	C[NH+](CCc1ccc2ccccc2c1)Cc1ccccc1	CN(CCc1ccc2ccccc2c1)Cc1ccccc1	mol24361	CN(CCc1ccc2ccccc2c1)Cc1ccccc1
9.67	AttenGpKa training set	1	0	CC[NH+](CC)CCCNC(=O)c1c(C)ccc(C)c1C	CCN(CC)CCCNC(=O)c1c(C)ccc(C)c1C	mol24362	CCN(CC)CCCNC(=O)c1c(C)ccc(C)c1C
8.74	AttenGpKa training set	1	0	C[NH+](CCCc1ccc2ccccc2c1)Cc1ccccc1	CN(CCCc1ccc2ccccc2c1)Cc1ccccc1	mol24366	CN(CCCc1ccc2ccccc2c1)Cc1ccccc1
8.85	AttenGpKa training set	1	0	C[NH+](CCc1ccccc1)CCc1ccc2ccccc2c1	CN(CCc1ccccc1)CCc1ccc2ccccc2c1	mol24367	CN(CCc1ccccc1)CCc1ccc2ccccc2c1
8.89	AttenGpKa training set	1	0	C[NH+](CCCc1ccc2ccccc2c1)CCc1ccccc1	CN(CCCc1ccc2ccccc2c1)CCc1ccccc1	mol24369	CN(CCCc1ccc2ccccc2c1)CCc1ccccc1
10.86	AttenGpKa training set	1	0	[2H][NH2+]C	[2H]NC	mol24380	[2H]NC
6.55	AttenGpKa training set	0	-1	N[N+](=O)[O-]	[NH-][N+](=O)[O-]	mol24381	N[N+](=O)[O-]
7.45	AttenGpKa training set	1	0	[NH3+][C@@H](CO)CF	N[C@@H](CO)CF	mol24382	NC(CO)CF
8.79	AttenGpKa training set	1	0	C=CCC([NH3+])CC=C	C=CCC(N)CC=C	mol24386	C=CCC(N)CC=C
10.15	AttenGpKa training set	1	0	COC(=O)CCCC[NH3+]	COC(=O)CCCCN	mol24387	COC(=O)CCCCN
8.39	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@H]1c1ccccc1	N[C@H]1C[C@@H]1c1ccccc1	mol24388	NC1CC1c1ccccc1
8.89	AttenGpKa training set	1	0	[NH3+]CCC1=CC(=O)C(=O)C=C1	NCCC1=CC(=O)C(=O)C=C1	mol24389	NCCC1=CC(=O)C(=O)C=C1
1.22	AttenGpKa training set	1	0	[NH3+]C(C(F)(F)F)C(F)(F)F	NC(C(F)(F)F)C(F)(F)F	mol24390	NC(C(F)(F)F)C(F)(F)F
10.67	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2
9.61	AttenGpKa training set	1	0	NCC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC[NH3+])(C3)C2	NCC[C@]12C[C@H]3C[C@H](C[C@](CCN)(C3)C1)C2	mol24395	NCCC12CC3CC(C1)CC(CCN)(C3)C2
4.63	AttenGpKa training set	1	0	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc([NH3+])cc2)cc1	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1	mol24396	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
4.22	AttenGpKa training set	1	0	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc([NH3+])cc2)cc1	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1	mol24396	CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
1.2	AttenGpKa training set	1	0	CNC#[NH+]	CNC#N	mol24397	CNC#N
1.2	AttenGpKa training set	1	0	CCNC#[NH+]	CCNC#N	mol24398	CCNC#N
6.05	AttenGpKa training set	1	0	C[NH2+]CC(F)F	CNCC(F)F	mol24400	CNCC(F)F
10.2	AttenGpKa training set	1	0	CCC[NH2+]CCO	CCCNCCO	mol24401	CCCNCCO
8.61	AttenGpKa training set	1	0	C[NH2+][C@H](O)C(C)C	CN[C@H](O)C(C)C	mol24402	CNC(O)C(C)C
10.48	AttenGpKa training set	0	-1	CN[C@H](O)C(C)C	CN[C@H]([O-])C(C)C	mol24402	CNC(O)C(C)C
8.87	AttenGpKa training set	1	0	CC(C)[NH2+]CCO	CC(C)NCCO	mol24403	CC(C)NCCO
9.9	AttenGpKa training set	1	0	CCCC[NH2+]CCO	CCCCNCCO	mol24404	CCCCNCCO
9.95	AttenGpKa training set	1	0	CNCC/C=C/c1ccc[nH+]c1,C[NH2+]CC/C=C/c1cccnc1	CNCC/C=C/c1cccnc1	mol5200	CNCC/C=C/c1cccnc1
0.0	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
4.8	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
6.4	AttenGpKa training set	1	0	CO[NH2+][C@](C)(O)Oc1ccccc1	CON[C@](C)(O)Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
11.2	AttenGpKa training set	0	-1	CON[C@](C)(O)Oc1ccccc1	CON[C@](C)([O-])Oc1ccccc1	mol24405	CONC(C)(O)Oc1ccccc1
8.59	AttenGpKa training set	1	0	C[NH2+]C[C@@H](O)c1ccc(O)c(OC)c1	C[NH2+]C[C@@H](O)c1ccc([O-])c(OC)c1,CNC[C@@H](O)c1ccc(O)c(OC)c1	mol24406	CNCC(O)c1ccc(O)c(OC)c1
9.6	AttenGpKa training set	0	-1	C[NH2+]C[C@@H](O)c1ccc([O-])c(OC)c1,CNC[C@@H](O)c1ccc(O)c(OC)c1	CNC[C@@H](O)c1ccc([O-])c(OC)c1	mol24406	CNCC(O)c1ccc(O)c(OC)c1
9.67	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1ccc2ccccc2c1	CC(C)NC[C@H](O)COc1ccc2ccccc2c1	mol24411	CC(C)NCC(O)COc1ccc2ccccc2c1
9.64	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cccc2c1CCCC2	CC(C)NC[C@H](O)COc1cccc2c1CCCC2	mol24412	CC(C)NCC(O)COc1cccc2c1CCCC2
10.08	AttenGpKa training set	1	0	CC(C)NC[Si](C)(C)O[Si](C)(C)C[NH2+]C(C)C	CC(C)NC[Si](C)(C)O[Si](C)(C)CNC(C)C	mol24413	CC(C)NC[Si](C)(C)O[Si](C)(C)CNC(C)C
8.03	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@H](O)COc1cccc2ccccc12	OCC(CO)NC[C@H](O)COc1cccc2ccccc12	mol24415	OCC(CO)NCC(O)COc1cccc2ccccc12
7.69	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1ccc2ccccc2c1	OCC(CO)NC[C@@H](O)COc1ccc2ccccc2c1	mol24416	OCC(CO)NCC(O)COc1ccc2ccccc2c1
10.57	AttenGpKa training set	1	0	C[NH2+]CCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	CNCCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	mol24417	CNCCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12
8.01	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1cccc2c1CCCC2	OCC(CO)NC[C@@H](O)COc1cccc2c1CCCC2	mol24418	OCC(CO)NCC(O)COc1cccc2c1CCCC2
8.03	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@H](O)COc1cc2ccccc2c2ccccc12	CC(C)NC[C@H](O)COc1cc2ccccc2c2ccccc12	mol24419	CC(C)NCC(O)COc1cc2ccccc2c2ccccc12
9.45	AttenGpKa training set	1	0	CC(C)[NH2+]C[C@@H](O)COc1c2ccccc2cc2ccccc12	CC(C)NC[C@@H](O)COc1c2ccccc2cc2ccccc12	mol24420	CC(C)NCC(O)COc1c2ccccc2cc2ccccc12
9.89	AttenGpKa training set	1	0	OCC(CO)[NH2+]C[C@@H](O)COc1cc2ccccc2c2ccccc12	OCC(CO)NC[C@@H](O)COc1cc2ccccc2c2ccccc12	mol24421	OCC(CO)NCC(O)COc1cc2ccccc2c2ccccc12
7.53	AttenGpKa training set	1	0	O=C1c2cccc3cccc(c23)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3cccc(c23)C1=O	O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O	mol24422	O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
7.25	AttenGpKa training set	1	0	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O,O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c([NH+]4CCCCC4)ccc(c23)C1=O	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	mol24423	O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O
6.85	AttenGpKa training set	3	2	CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c([NH2+]CCN(C)C)ccc(c34)C1=O)C2=O,CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O,C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O	mol24424	CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCCN(C)C)ccc(c34)C1=O)C2=O
1.2	AttenGpKa training set	1	0	CN(C)C#[NH+]	CN(C)C#N	mol24426	CN(C)C#N
1.02	AttenGpKa training set	1	0	CC[NH+](C)Cl	CCN(C)Cl	mol24427	CCN(C)Cl
11.94	AttenGpKa training set	1	0	CC1=[N+](C)CCC1	""	mol24428	CC1=[N+](C)CCC1
8.88	AttenGpKa training set	1	0	C#CC[C@@H](C)[NH+](C)C	C#CC[C@@H](C)N(C)C	mol24429	C#CCC(C)N(C)C
11.92	AttenGpKa training set	1	0	CC[N+]1=C(C)CCC1	""	mol24430	CC[N+]1=C(C)CCC1
10.5	AttenGpKa training set	1	0	CCC[NH+](CC)CC	CCCN(CC)CC	mol24431	CCCN(CC)CC
10.1	AttenGpKa training set	1	0	CCCC[NH+](CC)CC	CCCCN(CC)CC	mol24432	CCCCN(CC)CC
8.79	AttenGpKa training set	1	0	CCC#CC(C)(C)[NH+](C)C	CCC#CC(C)(C)N(C)C	mol5931	CCC#CC(C)(C)N(C)C
11.9	AttenGpKa training set	1	0	CCCCC1=[N+](C)CCC1	""	mol24433	CCCCC1=[N+](C)CCC1
11.9	AttenGpKa training set	1	0	CCCC[N+]1=C(C)CCC1	""	mol24434	CCCC[N+]1=C(C)CCC1
10.1	AttenGpKa training set	1	0	CCCCCC[NH+](CC)CC	CCCCCCN(CC)CC	mol24435	CCCCCCN(CC)CC
8.93	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(C)=O	CCN(CC)CCOC(C)=O	mol24436	CCN(CC)CCOC(C)=O
8.41	AttenGpKa training set	1	0	C[NH+](CCO)Cc1ccccc1	CN(CCO)Cc1ccccc1	mol24437	CN(CCO)Cc1ccccc1
11.4	AttenGpKa training set	1	0	""	CN([Si](C)(C)C)[Si](C)(C)C	mol24438	CN([Si](C)(C)C)[Si](C)(C)C
7.3	AttenGpKa training set	1	0	C[NH+](CCCl)Cc1ccccc1	CN(CCCl)Cc1ccccc1	mol24439	CN(CCCl)Cc1ccccc1
7.86	AttenGpKa training set	1	0	COCC[NH+](CCOC)CCOC	COCCN(CCOC)CCOC	mol24440	COCCN(CCOC)CCOC
8.85	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)[C@H](O)c1ccccc1	CCN(CC)CCOC(=O)[C@H](O)c1ccccc1	mol24443	CCN(CC)CCOC(=O)C(O)c1ccccc1
7.93	AttenGpKa training set	1	0	C[NH+](C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	mol24444	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
8.98	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
3.77	AttenGpKa training set	2	1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1,CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
8.4	AttenGpKa training set	1	0	CN(C)CC[NH2+][C@H](Cc1ccc(Cl)s1)c1ccccn1,C[NH+](C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1,CN(C)CCN[C@H](Cc1ccc(Cl)s1)c1cccc[nH+]1	CN(C)CCN[C@H](Cc1ccc(Cl)s1)c1ccccn1	mol24446	CN(C)CCNC(Cc1ccc(Cl)s1)c1ccccn1
8.85	AttenGpKa training set	0	-1	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	CCN(CC)CCOC(=O)C([O-])(c1ccccc1)c1ccccc1	mol24447	CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
9.15	AttenGpKa training set	1	0	COc1ccc2c(c1)[NH+](C[C@H](C)CN(C)C)c1ccccc1[S@@+]2[O-],COc1ccc2c(c1)N(C[C@H](C)C[NH+](C)C)c1ccccc1[S@@+]2[O-]	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1[S@@+]2[O-]	mol24450	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1[S+]2[O-]
9.06	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	mol24454	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
4.8	AttenGpKa training set	2	1	C[N+](C)(C)CCOC(N)=[OH+]	C[N+](C)(C)CCOC(N)=O	mol24460	C[N+](C)(C)CCOC(N)=O
10.0	AttenGpKa training set	1	0	CNC[C@@H](C)[NH3+],C[NH2+]C[C@@H](C)N	CNC[C@@H](C)N	mol24465	CNCC(C)N
3.6	AttenGpKa training set	3	2	[NH3+]CC[NH2+]C[NH3+]	NCC[NH2+]C[NH3+],[NH3+]CCNC[NH3+],NC[NH2+]CC[NH3+]	mol24466	NCCNCN
7.9	AttenGpKa training set	2	1	NCC[NH2+]C[NH3+],[NH3+]CCNC[NH3+],NC[NH2+]CC[NH3+]	NCCNC[NH3+],NCNCC[NH3+],NCC[NH2+]CN	mol24466	NCCNCN
9.5	AttenGpKa training set	1	0	NCCNC[NH3+],NCNCC[NH3+],NCC[NH2+]CN	NCCNCN	mol24466	NCCNCN
7.67	AttenGpKa training set	1	0	CN(C)C[NH+](C)C	CN(C)CN(C)C	mol24467	CN(C)CN(C)C
8.56	AttenGpKa training set	2	1	NCN(C[NH3+])C[NH3+],NC[NH+](CN)C[NH3+]	NC[NH+](CN)CN,NCN(CN)C[NH3+]	mol24468	NCN(CN)CN
9.59	AttenGpKa training set	1	0	NC[NH+](CN)CN,NCN(CN)C[NH3+]	NCN(CN)CN	mol24468	NCN(CN)CN
10.29	AttenGpKa training set	1	0	NC[NH+](CN)CN,NCN(CN)C[NH3+]	NCN(CN)CN	mol24468	NCN(CN)CN
10.08	AttenGpKa training set	1	0	CC[C@@H]([NH3+])[C@@H](N)CC	CC[C@@H](N)[C@@H](N)CC	mol24471	CCC(N)C(N)CC
10.8	AttenGpKa training set	1	0	CN(C)CCCC[NH+](C)C	CN(C)CCCCN(C)C	mol24473	CN(C)CCCCN(C)C
8.42	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
9.44	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
10.13	AttenGpKa training set	1	0	CC[NH+](CC)CC(N)(N)N,CCN(CC)CC(N)(N)[NH3+]	CCN(CC)CC(N)(N)N	mol24474	CCN(CC)CC(N)(N)N
6.65	AttenGpKa training set	1	0	CCC(N)(CC)C([NH3+])(CC)CC	CCC(N)(CC)C(N)(CC)CC	mol24476	CCC(N)(CC)C(N)(CC)CC
9.3	AttenGpKa training set	1	0	CCC(N)(CC)C([NH3+])(CC)CC	CCC(N)(CC)C(N)(CC)CC	mol24476	CCC(N)(CC)C(N)(CC)CC
8.84	AttenGpKa training set	2	1	CCNCc1cccc(C[NH2+]CC)[nH+]1,CC[NH2+]Cc1cccc(C[NH2+]CC)n1	CCNCc1cccc(CNCC)[nH+]1,CCNCc1cccc(C[NH2+]CC)n1	mol24477	CCNCc1cccc(CNCC)n1
9.59	AttenGpKa training set	1	0	CCNCc1cccc(CNCC)[nH+]1,CCNCc1cccc(C[NH2+]CC)n1	CCNCc1cccc(CNCC)n1	mol24477	CCNCc1cccc(CNCC)n1
8.85	AttenGpKa training set	2	1	CCC[NH2+]Cc1cccc(C[NH2+]CCC)n1,CCCNCc1cccc(C[NH2+]CCC)[nH+]1	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1
9.36	AttenGpKa training set	1	0	CCCNCc1cccc(CNCCC)[nH+]1,CCCNCc1cccc(C[NH2+]CCC)n1	CCCNCc1cccc(CNCCC)n1	mol24478	CCCNCc1cccc(CNCCC)n1
9.8	AttenGpKa training set	1	0	CCN(CC)C[C@@H](C)S[C@H](C)C[NH+](CC)CC	CCN(CC)C[C@@H](C)S[C@H](C)CN(CC)CC	mol24479	CCN(CC)CC(C)SC(C)CN(CC)CC
2.43	AttenGpKa training set	4	3	c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)nc1	c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)nc1,c1ccc(C[NH2+]Cc2cccc(CNCc3cccc[nH+]3)[nH+]2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.09	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.7	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.54	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12	mol24480	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12
8.27	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12	mol24480	CN(C)CC(=O)c1ccc2c(c1)oc1cc(C(=O)CN(C)C)ccc12
7.42	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12
8.15	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12
8.16	AttenGpKa training set	1	0	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](CC)CC)ccc1-2	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2	mol24482	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2
8.89	AttenGpKa training set	1	0	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](CC)CC)ccc1-2	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2	mol24482	CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1-2
8.73	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
9.35	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
3.06	AttenGpKa training set	5	4	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
4.97	AttenGpKa training set	4	3	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc([nH+]1)C[NH2+][C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1[NH2+]C2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1[NH2+]C2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
8.53	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
9.07	AttenGpKa training set	1	0	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1[NH2+]Cc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc([nH+]1)CN[C@@H]1CCCC[C@H]1NC2,c1cc2cc(c1)C[NH2+][C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2	mol24484	c1cc2cc(c1)CN[C@@H]1CCCC[C@H]1NCc1cccc(n1)CN[C@@H]1CCCC[C@H]1NC2
10.5	AttenGpKa training set	1	0	C1=CC[NH2+]C1	C1=CCNC1	mol24486	C1=CCNC1
9.3	AttenGpKa training set	1	0	[NH3+][C@H]1[C@H]2C[C@@H]1C2	N[C@H]1[C@H]2C[C@@H]1C2	mol24487	NC1C2CC1C2
10.4	AttenGpKa training set	1	0	C1=CC[NH2+]CC1	C1=CCNCC1	mol24488	C1=CCNCC1
10.4	AttenGpKa training set	1	0	O[C@H]1CC[NH2+]C1	O[C@H]1CCNC1	mol24489	OC1CCNC1
8.95	AttenGpKa training set	1	0	[NH3+]Cc1ccc[nH]1	NCc1ccc[nH]1	mol3857	NCc1ccc[nH]1
10.4	AttenGpKa training set	1	0	C[C@@H]1C=C[C@H](C)[NH2+]1	C[C@@H]1C=C[C@H](C)N1	mol24490	CC1C=CC(C)N1
7.43	AttenGpKa training set	1	0	CC[C@@H]1CC=C[NH2+]1	CC[C@@H]1CC=CN1	mol24491	CCC1CC=CN1
10.5	AttenGpKa training set	1	0	OC[C@H]1CCC[NH2+]1	OC[C@H]1CCCN1	mol24492	OCC1CCCN1
10.4	AttenGpKa training set	1	0	OC1CC[NH2+]CC1	OC1CCNCC1	mol24493	OC1CCNCC1
9.24	AttenGpKa training set	1	0	C[C@]1(F)C[C@@H]([NH3+])C1	C[C@]1(F)C[C@@H](N)C1	mol24494	C[C@]1(F)C[C@@H](N)C1
9.25	AttenGpKa training set	1	0	C[C@]1(F)C[C@H]([NH3+])C1	C[C@]1(F)C[C@H](N)C1	mol24495	C[C@]1(F)C[C@H](N)C1
11.2	AttenGpKa training set	1	0	C[C@@H]1C[NH2+]C[C@H](C)C1	C[C@@H]1CNC[C@H](C)C1	mol24496	CC1CNCC(C)C1
8.7	AttenGpKa training set	1	0	C[C@@H]1C[NH2+]C[C@@H](C)O1	C[C@@H]1CNC[C@@H](C)O1	mol24501	CC1CNCC(C)O1
11.045	AttenGpKa training set	1	0	CC12CC[NH+](CC1)CC2	CC12CCN(CC1)CC2	mol24502	CC12CCN(CC1)CC2
3.15	AttenGpKa training set	2	1	C[C@@H]1C[NH+]2CC[NH+]1CC2	C[C@@H]1C[NH+]2CCN1CC2,C[C@@H]1CN2CC[NH+]1CC2	mol24504	CC1CN2CCN1CC2
8.86	AttenGpKa training set	1	0	C[C@@H]1C[NH+]2CCN1CC2,C[C@@H]1CN2CC[NH+]1CC2	C[C@@H]1CN2CCN1CC2	mol24504	CC1CN2CCN1CC2
6.79	AttenGpKa training set	2	1	[NH3+]C12CC[NH+](CC1)CC2	[NH3+]C12CCN(CC1)CC2,NC12CC[NH+](CC1)CC2	mol24505	NC12CCN(CC1)CC2
10.14	AttenGpKa training set	1	0	[NH3+]C12CCN(CC1)CC2,NC12CC[NH+](CC1)CC2	NC12CCN(CC1)CC2	mol24505	NC12CCN(CC1)CC2
9.485	AttenGpKa training set	1	0	OC12CC[NH+](CC1)CC2	OC12CCN(CC1)CC2	mol24506	OC12CCN(CC1)CC2
10.07	AttenGpKa training set	1	0	O[C@@H]1CC2CC[NH+]1CC2	O[C@@H]1CC2CCN1CC2	mol24507	OC1CC2CCN1CC2
8.4	AttenGpKa training set	1	0	CC(=O)C1CC[NH2+]CC1	CC(=O)C1CCNCC1	mol24508	CC(=O)C1CCNCC1
11.11	AttenGpKa training set	1	0	CC[NH2+]C1CCCCC1	CCNC1CCCCC1	mol24509	CCNC1CCCCC1
8.55	AttenGpKa training set	1	0	FC12CC[NH+](CC1)CC2	FC12CCN(CC1)CC2	mol24511	FC12CCN(CC1)CC2
4.07	AttenGpKa training set	1	0	O[N+]12CCN(CC1)CC2,[O-][N+]12CC[NH+](CC1)CC2	[O-][N+]12CCN(CC1)CC2	mol24512	O[N+]12CCN(CC1)CC2
9.49	AttenGpKa training set	1	0	OCC[NH+]1CCCCC1	OCCN1CCCCC1	mol24513	OCCN1CCCCC1
4.0	AttenGpKa training set	1	0	N#C[C@H]1CC(F)(F)C[NH2+]1	N#C[C@H]1CC(F)(F)CN1	mol24514	N#CC1CC(F)(F)CN1
3.6	AttenGpKa training set	1	0	c1ccc([NH+]2CCC2)cc1	c1ccc(N2CCC2)cc1	mol24515	c1ccc(N2CCC2)cc1
8.155	AttenGpKa training set	1	0	N#CC12CC[NH+](CC1)CC2	N#CC12CCN(CC1)CC2	mol24517	N#CC12CCN(CC1)CC2
6.91	AttenGpKa training set	2	1	C[NH2+]C12CC[NH+](CC1)CC2	C[NH2+]C12CCN(CC1)CC2,CNC12CC[NH+](CC1)CC2	mol24520	CNC12CCN(CC1)CC2
10.32	AttenGpKa training set	1	0	C[NH2+]C12CCN(CC1)CC2,CNC12CC[NH+](CC1)CC2	CNC12CCN(CC1)CC2	mol24520	CNC12CCN(CC1)CC2
5.45	AttenGpKa training set	1	0	CC(C)C=[N+]1CCOCC1	""	mol24522	CC(C)C=[N+]1CCOCC1
10.565	AttenGpKa training set	1	0	OCC12CC[NH+](CC1)CC2	OCC12CCN(CC1)CC2	mol24524	OCC12CCN(CC1)CC2
11.14	AttenGpKa training set	1	0	CC(C)[NH2+]C1CCCCC1	CC(C)NC1CCCCC1	mol24526	CC(C)NC1CCCCC1
5.11	AttenGpKa training set	2	1	C[C@@H]1[NH2+][C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	mol24528	CC1NC(C)C(C)NC1C
9.94	AttenGpKa training set	1	0	C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@H]1C	C[C@@H]1N[C@@H](C)[C@@H](C)N[C@H]1C	mol24528	CC1NC(C)C(C)NC1C
4.05	AttenGpKa training set	1	0	FC1(F)C[NH2+]CC1(F)F	FC1(F)CNCC1(F)F	mol24529	FC1(F)CNCC1(F)F
9.5	AttenGpKa training set	1	0	C1CC2(CC[NH2+]1)OCCO2	C1CC2(CCN1)OCCO2	mol24530	C1CC2(CCN1)OCCO2
4.18	AttenGpKa training set	1	0	C[C@H]1C[NH+]2CC[N+]1([O-])CC2,C[C@H]1CN2CC[N+]1(O)CC2	C[C@H]1CN2CC[N+]1([O-])CC2	mol24531	CC1CN2CC[N+]1(O)CC2
4.18	AttenGpKa training set	1	0	C[C@@H]1C[N+]2([O-])CC[NH+]1CC2,C[C@@H]1C[N+]2(O)CCN1CC2	C[C@@H]1C[N+]2([O-])CCN1CC2	mol24532	CC1C[N+]2(O)CCN1CC2
9.82	AttenGpKa training set	1	0	OCC[NH2+]C1CCCCC1	OCCNC1CCCCC1	mol24533	OCCNC1CCCCC1
9.65	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccccc2)C1	N[C@H]1C[C@H](c2ccccc2)C1	mol24538	N[C@H]1C[C@H](c2ccccc2)C1
7.165	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@@]1(F)c1ccccc1	N[C@@H]1C[C@@]1(F)c1ccccc1	mol24539	NC1CC1(F)c1ccccc1
10.52	AttenGpKa training set	1	0	C=C(C)C12CC[NH+](CC1)CC2	C=C(C)C12CCN(CC1)CC2	mol24540	C=C(C)C12CCN(CC1)CC2
7.95	AttenGpKa training set	1	0	C1=C[NH2+][C@@H](C2CCCCC2)C1	C1=CN[C@@H](C2CCCCC2)C1	mol24541	C1=CNC(C2CCCCC2)C1
10.58	AttenGpKa training set	1	0	[NH3+][C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	mol24542	N[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
9.43	AttenGpKa training set	1	0	CC(=O)C12CC[NH+](CC1)CC2	CC(=O)C12CCN(CC1)CC2	mol24543	CC(=O)C12CCN(CC1)CC2
11.2	AttenGpKa training set	1	0	CC(C)C12CC[NH+](CC1)CC2	CC(C)C12CCN(CC1)CC2	mol24545	CC(C)C12CCN(CC1)CC2
9.38	AttenGpKa training set	2	1	C[NH+]1C[C@H]2C[NH+](C)C[C@@H](C1)C2	CN1C[C@H]2C[C@@H](C1)C[NH+](C)C2	mol24547	CN1CC2C[C@@H](C1)C[N@@](C)C2
10.86	AttenGpKa training set	1	0	CC[NH+](CC)C1CCCCC1	CCN(CC)C1CCCCC1	mol24556	CCN(CC)C1CCCCC1
9.89	AttenGpKa training set	1	0	OC(O)C12CC[NH+](CC1)CC2	OC(O)C12CCN(CC1)CC2	mol24562	OC(O)C12CCN(CC1)CC2
10.2	AttenGpKa training set	1	0	CCOC(=O)C1CC[NH2+]CC1	CCOC(=O)C1CCNCC1	mol24563	CCOC(=O)C1CCNCC1
7.59	AttenGpKa training set	1	0	Cc1ccc([C@@H]2CC=C[NH2+]2)cc1	Cc1ccc([C@@H]2CC=CN2)cc1	mol24565	Cc1ccc(C2CC=CN2)cc1
7.08	AttenGpKa training set	1	0	C1=C[NH2+][C@@H](Cc2ccccc2)C1	C1=CN[C@@H](Cc2ccccc2)C1	mol24566	C1=CNC(Cc2ccccc2)C1
9.85	AttenGpKa training set	1	0	CC(C)([NH3+])[C@H](O)C1CCCC1	CC(C)(N)[C@H](O)C1CCCC1	mol24567	CC(C)(N)C(O)C1CCCC1
9.06	AttenGpKa training set	1	0	C1=C(c2ccco2)[C@H]2CC[C@@H]1[NH2+]2	C1=C(c2ccco2)[C@H]2CC[C@@H]1N2	mol24568	C1=C(c2ccco2)C2CCC1N2
6.5	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[C@H](F)C[NH2+]1	CCOC(=O)[C@@H]1C[C@H](F)CN1	mol24569	CCOC(=O)C1CC(F)CN1
6.76	AttenGpKa training set	1	0	OC[C@H](O)C[NH+]1CCOCC1	OC[C@H](O)CN1CCOCC1	mol24570	OCC(O)CN1CCOCC1
9.76	AttenGpKa training set	1	0	[NH3+]C[C@@H]1C[C@]1(F)c1ccccc1	NC[C@@H]1C[C@]1(F)c1ccccc1	mol24572	NCC1CC1(F)c1ccccc1
7.213333333	AttenGpKa training set	1	0	Cc1ccc([C@@]2(F)C[C@@H]2[NH3+])cc1	Cc1ccc([C@@]2(F)C[C@@H]2N)cc1	mol24573	Cc1ccc(C2(F)CC2N)cc1
8.91	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccccc2)C1	N[C@H]1C[C@](F)(c2ccccc2)C1	mol24574	N[C@H]1C[C@](F)(c2ccccc2)C1
7.0	AttenGpKa training set	1	0	C1CCC(=[N+]2CCOCC2)CC1	""	mol24575	C1CCC(=[N+]2CCOCC2)CC1
7.095	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@]1(F)c1ccc(F)cc1	N[C@@H]1C[C@]1(F)c1ccc(F)cc1	mol24578	NC1CC1(F)c1ccc(F)cc1
9.42	AttenGpKa training set	1	0	COC(=O)C12CC[NH+](CC1)CC2	COC(=O)C12CCN(CC1)CC2	mol24579	COC(=O)C12CCN(CC1)CC2
9.0	AttenGpKa training set	1	0	CC(=O)OC12CC[NH+](CC1)CC2	CC(=O)OC12CCN(CC1)CC2	mol24580	CC(=O)OC12CCN(CC1)CC2
7.49	AttenGpKa training set	3	2	C1C[NH2+]CCC[NH2+]CCC[NH2+]C1	C1CNCCC[NH2+]CCC[NH2+]C1	mol24586	C1CNCCCNCCCNC1
12.6	AttenGpKa training set	1	0	C1CNCCC[NH2+]CCCNC1	C1CNCCCNCCCNC1	mol24586	C1CNCCCNCCCNC1
8.59	AttenGpKa training set	1	0	Cc1cc(C2=C[C@@H]3CC[C@H]2N3)o[nH+]1,Cc1cc(C2=C[C@@H]3CC[C@H]2[NH2+]3)on1	Cc1cc(C2=C[C@@H]3CC[C@H]2N3)on1	mol24589	Cc1cc(C2=CC3CCC2N3)on1
5.57	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
7.45	AttenGpKa training set	3	2	[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
9.05	AttenGpKa training set	1	0	N[C@@H]1[C@H](O)[C@H](N)[C@@H](O)[C@@H]([NH3+])[C@H]1O	N[C@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@H]1O	mol24590	NC1C(O)C(N)C(O)C(N)C1O
8.91	AttenGpKa training set	1	0	Cc1cc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)on1,Cc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)o[nH+]1	Cc1cc([C@@H]2C[C@H]3CC[C@@H]2N3)on1	mol24591	Cc1cc(C2CC3CCC2N3)on1
4.5	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1CC(F)(F)C[NH2+]1	CCOC(=O)[C@@H]1CC(F)(F)CN1	mol24593	CCOC(=O)C1CC(F)(F)CN1
9.95	AttenGpKa training set	1	0	[NH3+]CC[C@@H]1C[C@@]1(F)c1ccccc1	NCC[C@@H]1C[C@@]1(F)c1ccccc1	mol24594	NCCC1CC1(F)c1ccccc1
9.53	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccc(Cl)cc2)C1	N[C@H]1C[C@H](c2ccc(Cl)cc2)C1	mol24595	N[C@H]1C[C@H](c2ccc(Cl)cc2)C1
7.5	AttenGpKa training set	1	0	COc1ccc([C@]2(F)C[C@@H]2[NH3+])cc1	COc1ccc([C@]2(F)C[C@@H]2N)cc1	mol24596	COc1ccc(C2(F)CC2N)cc1
10.24	AttenGpKa training set	1	0	COC(=O)CC12CC[NH+](CC1)CC2	COC(=O)CC12CCN(CC1)CC2	mol24598	COC(=O)CC12CCN(CC1)CC2
10.0	AttenGpKa training set	1	0	CCN(CC)C(=O)[C@H]1CCC[NH2+]C1	CCN(CC)C(=O)[C@H]1CCCNC1	mol24601	CCN(CC)C(=O)C1CCCNC1
6.81	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@]1(F)c1ccc(Cl)cc1	N[C@H]1C[C@@]1(F)c1ccc(Cl)cc1	mol24602	NC1CC1(F)c1ccc(Cl)cc1
9.065	AttenGpKa training set	1	0	COC(=O)OC12CC[NH+](CC1)CC2	COC(=O)OC12CCN(CC1)CC2	mol24603	COC(=O)OC12CCN(CC1)CC2
10.18	AttenGpKa training set	1	0	c1ccc(C23CC[NH+](CC2)CC3)cc1	c1ccc(C23CCN(CC2)CC3)cc1	mol24604	c1ccc(C23CCN(CC2)CC3)cc1
9.37	AttenGpKa training set	1	0	OCCCC1CC[NH+](CCO)CC1	OCCCC1CCN(CCO)CC1	mol24605	OCCCC1CCN(CCO)CC1
9.0	AttenGpKa training set	1	0	OCC[NH+](CCO)C1CCCCC1	OCCN(CCO)C1CCCCC1	mol24606	OCCN(CCO)C1CCCCC1
8.47	AttenGpKa training set	1	0	BrC12CC[NH+](CC1)CC2	BrC12CCN(CC1)CC2	mol24607	BrC12CCN(CC1)CC2
7.89	AttenGpKa training set	1	0	CS(=O)(=O)C12CC[NH+](CC1)CC2	CS(=O)(=O)C12CCN(CC1)CC2	mol24608	CS(=O)(=O)C12CCN(CC1)CC2
8.35	AttenGpKa training set	1	0	Cc1cc(C2=C[C@@H]3CC[C@H]2N3C)o[nH+]1,Cc1cc(C2=C[C@@H]3CC[C@H]2[NH+]3C)on1	Cc1cc(C2=C[C@@H]3CC[C@H]2N3C)on1	mol24612	Cc1cc(C2=CC3CCC2N3C)on1
10.53	AttenGpKa training set	1	0	C1CCCC([NH+]2CCCCCC2)CC1	C1CCCC(N2CCCCCC2)CC1	mol24616	C1CCCC(N2CCCCCC2)CC1
8.39	AttenGpKa training set	1	0	CN1O[C@]2(CC1=O)C[NH+]1CCC2CC1	CN1O[C@]2(CC1=O)CN1CCC2CC1	mol24617	CN1OC2(CC1=O)CN1CCC2CC1
8.67	AttenGpKa training set	1	0	COC1=[NH+]O[C@]2(C1)CN1CCC2CC1,COC1=NO[C@]2(C1)C[NH+]1CCC2CC1	COC1=NO[C@]2(C1)CN1CCC2CC1	mol24618	COC1=NOC2(C1)CN1CCC2CC1
9.56	AttenGpKa training set	1	0	CCOC(=O)NC12CC[NH+](CC1)CC2	CCOC(=O)NC12CCN(CC1)CC2	mol24620	CCOC(=O)NC12CCN(CC1)CC2
8.83	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1	N[C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1	mol24621	N[C@H]1C[C@@](F)(c2ccc(Cl)cc2)C1
8.68	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccc(Cl)cc2)C1	N[C@H]1C[C@](F)(c2ccc(Cl)cc2)C1	mol24622	N[C@H]1C[C@](F)(c2ccc(Cl)cc2)C1
10.315	AttenGpKa training set	1	0	CC(=O)OCC12CC[NH+](CC1)CC2	CC(=O)OCC12CCN(CC1)CC2	mol24623	CC(=O)OCC12CCN(CC1)CC2
10.1	AttenGpKa training set	1	0	BrCC12CC[NH+](CC1)CC2	BrCC12CCN(CC1)CC2	mol24624	BrCC12CCN(CC1)CC2
9.26	AttenGpKa training set	1	0	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)cn1,Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)c[nH+]1	Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)cn1	mol24630	Clc1ccc(C2=CC3CCC2N3)cn1
1.79	AttenGpKa training set	2	1	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)c[nH+]1	Clc1ccc(C2=C[C@@H]3CC[C@H]2[NH2+]3)cn1,Clc1ccc(C2=C[C@@H]3CC[C@H]2N3)c[nH+]1	mol24630	Clc1ccc(C2=CC3CCC2N3)cn1
8.81	AttenGpKa training set	1	0	CO[C@]1(c2cccs2)C[C@@H]2CC[C@H]1[NH2+]2	CO[C@]1(c2cccs2)C[C@@H]2CC[C@H]1N2	mol24632	COC1(c2cccs2)CC2CCC1N2
8.56	AttenGpKa training set	1	0	CCOC1=NO[C@@]2(C1)C[NH+]1CCC2CC1,CCOC1=[NH+]O[C@@]2(C1)CN1CCC2CC1	CCOC1=NO[C@@]2(C1)CN1CCC2CC1	mol24633	CCOC1=NOC2(C1)CN1CCC2CC1
7.4	AttenGpKa training set	1	0	COc1ccc([C@]2(F)C[C@@H]2[NH3+])cc1OC	COc1ccc([C@]2(F)C[C@@H]2N)cc1OC	mol24634	COc1ccc(C2(F)CC2N)cc1OC
9.45	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1	mol24636	N[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)C1
9.5	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1	mol24637	N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1
3.63	AttenGpKa training set	2	1	C[C@H](O)C[NH+]1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1
8.15	AttenGpKa training set	1	0	C[C@H](O)C[NH+]1CCN(C[C@@H](C)O)C[C@@H]1C,C[C@H](O)CN1CC[NH+](C[C@@H](C)O)C[C@@H]1C	C[C@H](O)CN1CCN(C[C@@H](C)O)C[C@@H]1C	mol24639	CC(O)CN1CCN(CC(C)O)C(C)C1
6.8	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@]1(F)c1ccc(C(F)(F)F)cc1	N[C@H]1C[C@@]1(F)c1ccc(C(F)(F)F)cc1	mol24642	NC1CC1(F)c1ccc(C(F)(F)F)cc1
8.59	AttenGpKa training set	1	0	CCCOC1=[NH+]O[C@]2(C1)CN1CCC2CC1,CCCOC1=NO[C@]2(C1)C[NH+]1CCC2CC1	CCCOC1=NO[C@]2(C1)CN1CCC2CC1	mol24645	CCCOC1=NOC2(C1)CN1CCC2CC1
8.77	AttenGpKa training set	1	0	C1CCCC(N2CCCC[NH2+]CC2)CCC1,C1CCCC([NH+]2CCCCNCC2)CCC1	C1CCCC(N2CCCCNCC2)CCC1	mol24646	C1CCCC(N2CCCCNCC2)CCC1
2.78	AttenGpKa training set	2	1	C1CCCC([NH+]2CCCC[NH2+]CC2)CCC1	C1CCCC(N2CCCC[NH2+]CC2)CCC1,C1CCCC([NH+]2CCCCNCC2)CCC1	mol24646	C1CCCC(N2CCCCNCC2)CCC1
6.5	AttenGpKa training set	1	0	[NH3+][C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1	N[C@@]1(c2ccccc2)C[C@@]1(F)c1ccccc1	mol24648	NC1(c2ccccc2)CC1(F)c1ccccc1
8.66	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1	mol24651	N[C@H]1C[C@](F)(c2ccc(C(F)(F)F)cc2)C1
8.71	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1	N[C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1	mol24652	N[C@H]1C[C@@](F)(c2ccc(C(F)(F)F)cc2)C1
8.47	AttenGpKa training set	1	0	CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2N3)o[nH+]1,CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2[NH2+]3)on1	CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2N3)on1	mol24653	CCOC(=O)c1cc(C2=CC3CCC2N3)on1
11.96	AttenGpKa training set	1	0	C1CCN2C[C@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@H]2C1	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1	mol24655	C1CCN2CC3C[C@H](C[N@@]4CCCCC34)C2C1
8.55	AttenGpKa training set	1	0	c1ccc(COC2=NO[C@@]3(C2)C[NH+]2CCC3CC2)cc1,c1ccc(COC2=[NH+]O[C@@]3(C2)CN2CCC3CC2)cc1	c1ccc(COC2=NO[C@@]3(C2)CN2CCC3CC2)cc1	mol24669	c1ccc(COC2=NOC3(C2)CN2CCC3CC2)cc1
6.57	AttenGpKa training set	1	0	[NH3+][C@@H]1C[C@@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	N[C@@H]1C[C@@]1(F)c1cccc(S(F)(F)(F)(F)F)c1	mol24672	NC1CC1(F)c1cccc(S(F)(F)(F)(F)F)c1
6.77	AttenGpKa training set	1	0	[NH3+][C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	N[C@H]1C[C@]1(F)c1ccc(S(F)(F)(F)(F)F)cc1	mol24673	NC1CC1(F)c1ccc(S(F)(F)(F)(F)F)cc1
7.85	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCN(CCO1)CCOCC2	mol24676	C1COCCN2CCOCCN(CCO1)CCOCC2
10.64	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCN(CCO1)CCOCC2	mol24676	C1COCCN2CCOCCN(CCO1)CCOCC2
9.84	AttenGpKa training set	1	0	Cc1ccc(OS(=O)(=O)CC23CC[NH+](CC2)CC3)cc1	Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1	mol24679	Cc1ccc(OS(=O)(=O)CC23CCN(CC2)CC3)cc1
7.5	AttenGpKa training set	2	1	C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCC2	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2
10.53	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2
3.7	AttenGpKa training set	2	1	O=c1c(O)cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
6.1	AttenGpKa training set	1	0	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
7.5	AttenGpKa training set	1	0	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
8.95	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC1	mol24691	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1
3.81	AttenGpKa training set	2	1	O=c1c(O)cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
5.91	AttenGpKa training set	1	0	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc([O-])c2=O)CC1,O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
7.94	AttenGpKa training set	1	0	O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCC[NH+]1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCC[NH+]1CC[NH+](CCCn2cccc([O-])c2=O)CC1,O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
9.21	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCCN1CC[NH+](CCCn2cccc([O-])c2=O)CC1	O=c1c([O-])cccn1CCCN1CCN(CCCn2cccc([O-])c2=O)CC1	mol24694	O=c1c(O)cccn1CCCN1CCN(CCCn2cccc(O)c2=O)CC1
7.33	AttenGpKa training set	1	0	C1COCCN2CCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24697	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2
8.5	AttenGpKa training set	1	0	C1COCCN2CCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24697	C1COCCN2CCOCCOCCN(CCOCCO1)CCOCCOCC2
3.07	AttenGpKa training set	2	1	CC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.66	AttenGpKa training set	1	0	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
3.2	AttenGpKa training set	2	1	CC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.15	AttenGpKa training set	1	0	CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,CC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(Cl)cc32)CC1	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1	mol24699	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
7.31	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24701	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2
8.16	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2	mol24701	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCC2
6.76	AttenGpKa training set	1	0	CCc1nn(CCCN2CC[NH+](c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1,CCc1[nH+]n(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1,CCc1nn(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1	mol24703	CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCCOc1ccccc1
6.96	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2
7.7	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2
3.18	AttenGpKa training set	2	1	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol24705	CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
6.3	AttenGpKa training set	1	0	CC(=O)N1CC[NH+](c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cc[nH+]c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	mol24705	CC(=O)N1CCN(c2ccc(OCC3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
3.79	AttenGpKa training set	3	2	O=c1c(O)cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
5.7	AttenGpKa training set	2	1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
7.5	AttenGpKa training set	-1	-2	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
8.84	AttenGpKa training set	0	-1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
10.4	AttenGpKa training set	0	-1	O=c1c([O-])cccn1CC[NH+]1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1,O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1	O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1,O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC[NH+](CCn2cccc([O-])c2=O)CC1,O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC[NH+](CCn2cccc(O)c2=O)CC1	mol24706	O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CCN(CCn2cccc(O)c2=O)CC1
12.8	AttenGpKa training set	0	-1	NO	N[O-]	mol24708	[NH3+][O-]
7.0	AttenGpKa training set	1	0	N=[NH+]N,N=N[NH3+]	N=NN	mol24709	N=NN
7.6	AttenGpKa training set	1	0	CC(C)[NH2+]N,CC(C)N[NH3+]	CC(C)NN	mol24710	CC(C)NN
7.75	AttenGpKa training set	1	0	[NH3+]N1CCCC1,N[NH+]1CCCC1	NN1CCCC1	mol24711	NN1CCCC1
7.51	AttenGpKa training set	1	0	[NH3+]N1CCCCC1,N[NH+]1CCCCC1	NN1CCCCC1	mol24713	NN1CCCCC1
5.03	AttenGpKa training set	1	0	CCC[N+](C)(C)O	CCC[N+](C)(C)[O-]	mol24715	CCC[N+](C)(C)O
3.7	AttenGpKa training set	1	0	O[NH2+]c1ccncc1,ONc1cc[nH+]cc1	ONc1ccncc1,[O-]Nc1cc[nH+]cc1	mol24718	ONc1ccncc1
8.1	AttenGpKa training set	0	-1	OC1=NN=C(O)CC1,[O-]C1=N[NH+]=C(O)CC1	[O-]C1=NN=C(O)CC1	mol24720	OC1=NN=C(O)CC1
5.5	AttenGpKa training set	1	0	CN/[NH+]=C/C(C)(C)C,C[NH2+]/N=C/C(C)(C)C	CN/N=C/C(C)(C)C	mol24721	CN/N=C/C(C)(C)C
7.92	AttenGpKa training set	1	0	[NH3+]N1CCCCCC1,N[NH+]1CCCCCC1	NN1CCCCCC1	mol24722	NN1CCCCCC1
5.13	AttenGpKa training set	1	0	C[N+]1(O)CCCCC1	C[N+]1([O-])CCCCC1	mol24723	C[N+]1(O)CCCCC1
10.6	AttenGpKa training set	-1	-2	CC(=O)[N-]NC(C)=O	CC(=O)[N-][N-]C(C)=O	mol24724	CC(=O)NNC(C)=O
6.0	AttenGpKa training set	0	-1	CC(C)(C)N(O)N=O	CC(C)(C)N([O-])N=O	mol24725	CC(C)(C)N(O)N=O
4.9	AttenGpKa training set	1	0	O[NH2+]Cc1ccccc1	ONCc1ccccc1	mol24726	ONCc1ccccc1
2.18	AttenGpKa training set	1	0	Cc1ccccc1[NH2+]O	Cc1ccccc1NO	mol24728	Cc1ccccc1NO
2.25	AttenGpKa training set	1	0	Cc1cccc([NH2+]O)c1	Cc1cccc(NO)c1	mol24729	Cc1cccc(NO)c1
5.8	AttenGpKa training set	1	0	C[NH+](C)/N=C/C(C)(C)C,CN(C)/[NH+]=C/C(C)(C)C	CN(C)/N=C/C(C)(C)C	mol24732	CN(C)/N=C/C(C)(C)C
5.13	AttenGpKa training set	1	0	CC[N+](O)(CC)CCO	CC[N+]([O-])(CC)CCO	mol24733	CC[N+](O)(CC)CCO
4.7	AttenGpKa training set	1	0	C/C(=[NH+]\N)c1ccccc1,C/C(=N\[NH3+])c1ccccc1	C/C(=N\N)c1ccccc1	mol24736	C/C(=N\N)c1ccccc1
-5.4	AttenGpKa training set	2	1	C[NH2+][NH+](C)c1ccccc1	C[NH2+]N(C)c1ccccc1,CN[NH+](C)c1ccccc1	mol24737	CNN(C)c1ccccc1
2.2	AttenGpKa training set	1	0	Cc1cccc(C)c1[NH2+]O	Cc1cccc(C)c1NO	mol24738	Cc1cccc(C)c1NO
2.32	AttenGpKa training set	1	0	CC[NH+](O)c1ccccc1	CCN(O)c1ccccc1	mol24739	CCN(O)c1ccccc1
2.38	AttenGpKa training set	1	0	Cc1cccc([NH2+]O)c1C	Cc1cccc(NO)c1C	mol24740	Cc1cccc(NO)c1C
2.4	AttenGpKa training set	1	0	Cc1ccc(C)c([NH2+]O)c1	Cc1ccc(C)c(NO)c1	mol24741	Cc1ccc(C)c(NO)c1
0.52	AttenGpKa training set	1	0	O[NH2+]c1ccccc1Cl	ONc1ccccc1Cl	mol24744	ONc1ccccc1Cl
1.1	AttenGpKa training set	1	0	O[NH2+]c1cccc(Cl)c1	ONc1cccc(Cl)c1	mol24745	ONc1cccc(Cl)c1
5.2	AttenGpKa training set	1	0	C[N+](C)(O)C1CCCCC1	C[N+](C)([O-])C1CCCCC1	mol24746	C[N+](C)(O)C1CCCCC1
14.0	AttenGpKa training set	-1	-2	N[N-]C(=O)/C=C\C(=O)NN	N[N-]C(=O)/C=C\C(=O)[N-]N	mol24747	NNC(=O)/C=C\C(=O)NN
5.67	AttenGpKa training set	1	0	NNC(=O)/C=C\C(=O)N[NH3+]	NNC(=O)/C=C\C(=O)NN	mol24747	NNC(=O)/C=C\C(=O)NN
2.3	AttenGpKa training set	1	0	C[N+](C)([O-])CC[N+](C)(C)O	C[N+](C)([O-])CC[N+](C)(C)[O-]	mol24750	C[N+](C)(O)CC[N+](C)(C)O
6.7	AttenGpKa training set	2	1	C[N+](C)(O)CC[N+](C)(C)O	C[N+](C)([O-])CC[N+](C)(C)O	mol24751	C[N+](C)([O-])CC[N+](C)(C)O
1.3	AttenGpKa training set	1	0	CC(=O)N([NH3+])c1ccccc1	CC(=O)N(N)c1ccccc1	mol24752	CC(=O)N(N)c1ccccc1
7.26	AttenGpKa training set	1	0	C[C@@H](Cc1ccccc1)[NH2+]N,C[C@@H](Cc1ccccc1)N[NH3+]	C[C@@H](Cc1ccccc1)NN	mol24753	CC(Cc1ccccc1)NN
4.17	AttenGpKa training set	1	0	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	CN(N)C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1
1.03	AttenGpKa training set	2	1	CN([NH3+])C(=O)c1cc[nH+]cc1	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1
10.96	AttenGpKa training set	0	-1	CNNC(=O)c1ccncc1	CN[N-]C(=O)c1ccncc1	mol24755	CNNC(=O)c1ccncc1
4.04	AttenGpKa training set	1	0	C[NH2+]NC(=O)c1ccncc1,CNNC(=O)c1cc[nH+]cc1	CNNC(=O)c1ccncc1	mol24755	CNNC(=O)c1ccncc1
2.46	AttenGpKa training set	2	1	C[NH2+]NC(=O)c1cc[nH+]cc1	C[NH2+]NC(=O)c1ccncc1,CNNC(=O)c1cc[nH+]cc1	mol24755	CNNC(=O)c1ccncc1
4.26	AttenGpKa training set	1	0	Cc1cccc([N+](C)(C)O)c1	Cc1cccc([N+](C)(C)[O-])c1	mol24756	Cc1cccc([N+](C)(C)O)c1
4.76	AttenGpKa training set	1	0	C[N+](C)(O)Cc1ccccc1	C[N+](C)([O-])Cc1ccccc1	mol24757	C[N+](C)(O)Cc1ccccc1
2.92	AttenGpKa training set	1	0	[NH3+]NC(=O)Oc1ccccc1	NNC(=O)Oc1ccccc1	mol24758	NNC(=O)Oc1ccccc1
12.04	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1F	N[N-]C(=O)c1ccccc1F	mol24760	NNC(=O)c1ccccc1F
2.85	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1F	NNC(=O)c1ccccc1F	mol24760	NNC(=O)c1ccccc1F
12.16	AttenGpKa training set	0	-1	NNC(=O)c1cccc(F)c1	N[N-]C(=O)c1cccc(F)c1	mol24761	NNC(=O)c1cccc(F)c1
2.92	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(F)c1	NNC(=O)c1cccc(F)c1	mol24761	NNC(=O)c1cccc(F)c1
12.35	AttenGpKa training set	0	-1	NNC(=O)c1ccc(F)cc1	N[N-]C(=O)c1ccc(F)cc1	mol24762	NNC(=O)c1ccc(F)cc1
3.03	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(F)cc1	NNC(=O)c1ccc(F)cc1	mol24762	NNC(=O)c1ccc(F)cc1
4.09	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(F)cc1	C[N+](C)([O-])c1ccc(F)cc1	mol24763	C[N+](C)(O)c1ccc(F)cc1
3.95	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(F)c1	C[N+](C)([O-])c1cccc(F)c1	mol24764	C[N+](C)(O)c1cccc(F)c1
7.9	AttenGpKa training set	1	0	C[C@H](CC1CCCCC1)[NH2+]N,C[C@H](CC1CCCCC1)N[NH3+]	C[C@H](CC1CCCCC1)NN	mol24765	CC(CC1CCCCC1)NN
1.26	AttenGpKa training set	1	0	Cc1ccc(Cl)cc1[NH2+]O	Cc1ccc(Cl)cc1NO	mol24766	Cc1ccc(Cl)cc1NO
1.25	AttenGpKa training set	1	0	Cc1c(Cl)cccc1[NH2+]O	Cc1c(Cl)cccc1NO	mol24767	Cc1c(Cl)cccc1NO
5.4	AttenGpKa training set	1	0	C[N@@+]1(O)[C@@H]2CC[C@H]1C[C@H](O)C2	C[N@@+]1([O-])[C@@H]2CC[C@H]1C[C@H](O)C2	mol24768	C[N+]1(O)C2CCC1CC(O)C2
9.33	AttenGpKa training set	0	-1	ONc1cccc2ccccc12	[O-]Nc1cccc2ccccc12	mol24770	ONc1cccc2ccccc12
1.37	AttenGpKa training set	1	0	O[NH2+]c1cccc2ccccc12	ONc1cccc2ccccc12	mol24770	ONc1cccc2ccccc12
4.94	AttenGpKa training set	1	0	COc1ccc(/C(C)=[NH+]/N)cc1,COc1ccc(/C(C)=N/[NH3+])cc1	COc1ccc(/C(C)=N/N)cc1	mol24775	COc1ccc(/C(C)=N/N)cc1
7.2	AttenGpKa training set	1	0	Cc1ccccc1C[C@@H](C)[NH2+]N,Cc1ccccc1C[C@@H](C)N[NH3+]	Cc1ccccc1C[C@@H](C)NN	mol24778	Cc1ccccc1CC(C)NN
4.16	AttenGpKa training set	1	0	COc1cccc([N+](C)(C)O)c1	COc1cccc([N+](C)(C)[O-])c1	mol24779	COc1cccc([N+](C)(C)O)c1
4.39	AttenGpKa training set	1	0	COc1ccc([N+](C)(C)O)cc1	COc1ccc([N+](C)(C)[O-])cc1	mol24780	COc1ccc([N+](C)(C)O)cc1
11.79	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1Cl	N[N-]C(=O)c1ccccc1Cl	mol24781	NNC(=O)c1ccccc1Cl
2.56	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1Cl	NNC(=O)c1ccccc1Cl	mol24781	NNC(=O)c1ccccc1Cl
3.89	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(Cl)c1	C[N+](C)([O-])c1cccc(Cl)c1	mol24782	C[N+](C)(O)c1cccc(Cl)c1
4.02	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(Cl)cc1	C[N+](C)([O-])c1ccc(Cl)cc1	mol24783	C[N+](C)(O)c1ccc(Cl)cc1
10.6	AttenGpKa training set	0	-1	NNS(=O)(=O)c1ccccc1	N[N-]S(=O)(=O)c1ccccc1	mol24784	NNS(=O)(=O)c1ccccc1
1.44	AttenGpKa training set	1	0	[NH3+]NS(=O)(=O)c1ccccc1,N[NH2+]S(=O)(=O)c1ccccc1	NNS(=O)(=O)c1ccccc1	mol24784	NNS(=O)(=O)c1ccccc1
4.95	AttenGpKa training set	1	0	CCCCCCCC[N+](C)(C)O	CCCCCCCC[N+](C)(C)[O-]	mol24785	CCCCCCCC[N+](C)(C)O
14.7	AttenGpKa training set	-1	-2	Nc1cccc2c(=O)[n-][nH]c(=O)c12,Nc1cccc2c(=O)[nH][n-]c(=O)c12	Nc1cccc2c(=O)[n-][n-]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
6.468	AttenGpKa training set	0	-1	Nc1cccc2c(=O)[nH][nH]c(=O)c12	Nc1cccc2c(=O)[n-][nH]c(=O)c12,Nc1cccc2c(=O)[nH][n-]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
2.07	AttenGpKa training set	1	0	[NH3+]c1cccc2c(=O)[nH][nH]c(=O)c12	Nc1cccc2c(=O)[nH][nH]c(=O)c12	mol24789	Nc1cccc2c(=O)[nH][nH]c(=O)c12
4.64	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(C)c1	CC[N+]([O-])(CC)c1cccc(C)c1	mol24794	CC[N+](O)(CC)c1cccc(C)c1
4.67	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(C)cc1	CC[N+]([O-])(CC)c1ccc(C)cc1	mol24795	CC[N+](O)(CC)c1ccc(C)cc1
7.29	AttenGpKa training set	1	0	COc1ccc(C[C@@H](C)N[NH3+])cc1,COc1ccc(C[C@@H](C)[NH2+]N)cc1	COc1ccc(C[C@@H](C)NN)cc1	mol24797	COc1ccc(CC(C)NN)cc1
3.47	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc([N+](=O)[O-])c1	C[N+](C)([O-])c1cccc([N+](=O)[O-])c1	mol24798	C[N+](C)(O)c1cccc([N+](=O)[O-])c1
5.6	AttenGpKa training set	0	-1	CC(=O)CCn1[nH]c(=O)ccc1=O	CC(=O)CCn1[n-]c(=O)ccc1=O	mol24799	CC(=O)CCn1[nH]c(=O)ccc1=O
3.5	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc([N+](=O)[O-])cc1	C[N+](C)([O-])c1ccc([N+](=O)[O-])cc1	mol24800	C[N+](C)(O)c1ccc([N+](=O)[O-])cc1
-2.48	AttenGpKa training set	2	1	c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3386	c1ccc(/N=N/c2ccccc2)cc1
8.0	AttenGpKa training set	0	-1	CC(=O)CCN1NC(=O)CCC1=O	CC(=O)CCN1[N-]C(=O)CCC1=O,CC(=O)[CH-]CN1NC(=O)CCC1=O,[CH2-]C(=O)CCN1NC(=O)CCC1=O	mol24801	CC(=O)CCN1NC(=O)CCC1=O
10.71	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NN)cc1	Cc1ccc(S(=O)(=O)[N-]N)cc1	mol24804	Cc1ccc(S(=O)(=O)NN)cc1
6.8	AttenGpKa training set	1	0	CC(=[NH2+])/C(C#N)=N/Nc1ccccc1,CC(=N)/C(C#N)=N/[NH2+]c1ccccc1,CC(=N)/C(C#N)=[NH+]/Nc1ccccc1,[H]/N=C(C)/C(C#N)=N/[NH2+]c1ccccc1,[H]/N=C(C)/C(C#N)=[NH+]/Nc1ccccc1	CC(=N)/C(C#N)=N/Nc1ccccc1,[H]/N=C(C)/C(C#N)=N/Nc1ccccc1	mol24805	CC(=N)/C(C#N)=N/Nc1ccccc1
1.02	AttenGpKa training set	1	0	O[NH2+]c1cccc(Br)c1	ONc1cccc(Br)c1	mol24806	ONc1cccc(Br)c1
4.9	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc2ccccc12	C[N+](C)([O-])c1cccc2ccccc12	mol24808	C[N+](C)(O)c1cccc2ccccc12
4.5	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc2ccccc2c1	C[N+](C)([O-])c1ccc2ccccc2c1	mol24809	C[N+](C)(O)c1ccc2ccccc2c1
7.21	AttenGpKa training set	1	0	C[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]N,C[C@@H](Cc1ccc2c(c1)OCO2)N[NH3+]	C[C@@H](Cc1ccc2c(c1)OCO2)NN	mol24817	CC(Cc1ccc2c(c1)OCO2)NN
9.01	AttenGpKa training set	-1	-2	NC(=S)N/N=C/c1ccccc1[O-],NC(=S)[N-]/N=C/c1ccccc1O	NC(=S)[N-]/N=C/c1ccccc1[O-]	mol24818	NC(=S)N/N=C/c1ccccc1O
3.27	AttenGpKa training set	1	0	NC(=S)N/[NH+]=C/c1ccccc1O	NC(=S)N/[NH+]=C/c1ccccc1[O-],NC(=S)N/N=C/c1ccccc1O	mol24818	NC(=S)N/N=C/c1ccccc1O
4.46	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(OC)c1	CC[N+]([O-])(CC)c1cccc(OC)c1	mol24819	CC[N+](O)(CC)c1cccc(OC)c1
4.66	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(OC)cc1	CC[N+]([O-])(CC)c1ccc(OC)cc1	mol24820	CC[N+](O)(CC)c1ccc(OC)cc1
7.9	AttenGpKa training set	0	-1	CC(C)(C)/C=N/NC(=O)C(F)(F)F	CC(C)(C)/C=N/[N-]C(=O)C(F)(F)F	mol24822	CC(C)(C)/C=N/NC(=O)C(F)(F)F
3.85	AttenGpKa training set	1	0	[NH3+]N=C(c1ccccc1)c1ccccc1,N[NH+]=C(c1ccccc1)c1ccccc1	NN=C(c1ccccc1)c1ccccc1	mol24823	NN=C(c1ccccc1)c1ccccc1
4.28	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(Cl)cc1	CC[N+]([O-])(CC)c1ccc(Cl)cc1	mol24825	CC[N+](O)(CC)c1ccc(Cl)cc1
4.21	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(Cl)c1	CC[N+]([O-])(CC)c1cccc(Cl)c1	mol24826	CC[N+](O)(CC)c1cccc(Cl)c1
3.24	AttenGpKa training set	1	0	CCCCCCC(=O)N[NH+](CC)CC	CCCCCCC(=O)NN(CC)CC	mol24831	CCCCCCC(=O)NN(CC)CC
14.57	AttenGpKa training set	0	-1	CCCCCCC(=O)NN(CC)CC	CCCCCCC(=O)[N-]N(CC)CC	mol24831	CCCCCCC(=O)NN(CC)CC
5.36	AttenGpKa training set	1	0	CCCC[N+](O)(CCCC)CCCC	CCCC[N+]([O-])(CCCC)CCCC	mol24832	CCCC[N+](O)(CCCC)CCCC
3.8	AttenGpKa training set	1	0	[NH3+]/N=C(\c1ccccc1)c1cccs1,N/[NH+]=C(\c1ccccc1)c1cccs1	N/N=C(\c1ccccc1)c1cccs1	mol24833	N/N=C(\c1ccccc1)c1cccs1
2.71	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(C(F)(F)F)cc1	NNC(=O)c1ccc(C(F)(F)F)cc1	mol24834	NNC(=O)c1ccc(C(F)(F)F)cc1
12.38	AttenGpKa training set	0	-1	CCOC(=O)c1ccc(C(=O)NN)cc1	CCOC(=O)c1ccc(C(=O)[N-]N)cc1	mol11375	CCOC(=O)c1ccc(C(=O)NN)cc1
2.89	AttenGpKa training set	1	0	CCOC(=O)c1ccc(C(=O)N[NH3+])cc1	CCOC(=O)c1ccc(C(=O)NN)cc1	mol11375	CCOC(=O)c1ccc(C(=O)NN)cc1
3.8	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc([N+](=O)[O-])cc1	CC[N+]([O-])(CC)c1ccc([N+](=O)[O-])cc1	mol24842	CC[N+](O)(CC)c1ccc([N+](=O)[O-])cc1
3.79	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1	CC[N+]([O-])(CC)c1cccc([N+](=O)[O-])c1	mol24843	CC[N+](O)(CC)c1cccc([N+](=O)[O-])c1
11.9	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1Br	N[N-]C(=O)c1ccccc1Br	mol24845	NNC(=O)c1ccccc1Br
2.71	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1Br	NNC(=O)c1ccccc1Br	mol24845	NNC(=O)c1ccccc1Br
12.15	AttenGpKa training set	0	-1	NNC(=O)c1ccc(Br)cc1	N[N-]C(=O)c1ccc(Br)cc1	mol24846	NNC(=O)c1ccc(Br)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(Br)cc1	NNC(=O)c1ccc(Br)cc1	mol24846	NNC(=O)c1ccc(Br)cc1
12.03	AttenGpKa training set	0	-1	NNC(=O)c1cccc(Br)c1	N[N-]C(=O)c1cccc(Br)c1	mol24847	NNC(=O)c1cccc(Br)c1
2.85	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(Br)c1	NNC(=O)c1cccc(Br)c1	mol24847	NNC(=O)c1cccc(Br)c1
3.97	AttenGpKa training set	1	0	C[N+](C)(O)c1ccc(Br)cc1	C[N+](C)([O-])c1ccc(Br)cc1	mol24849	C[N+](C)(O)c1ccc(Br)cc1
3.86	AttenGpKa training set	1	0	C[N+](C)(O)c1cccc(Br)c1	C[N+](C)([O-])c1cccc(Br)c1	mol24850	C[N+](C)(O)c1cccc(Br)c1
9.78	AttenGpKa training set	0	-1	NNS(=O)(=O)c1cccc([N+](=O)[O-])c1	N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol24852	NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
3.53	AttenGpKa training set	1	0	N/[NH+]=C(/c1ccccc1)c1ccc(Cl)cc1,[NH3+]/N=C(/c1ccccc1)c1ccc(Cl)cc1	N/N=C(/c1ccccc1)c1ccc(Cl)cc1	mol24860	N/N=C(/c1ccccc1)c1ccc(Cl)cc1
6.9	AttenGpKa training set	0	-1	CC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	CC(=O)CCn1[n-]c(=O)c2ccccc2c1=O	mol24861	CC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
5.9	AttenGpKa training set	0	-1	C[C@@H](O)CCn1nc(O)c2ccccc2c1=O	C[C@@H](O)CCn1nc([O-])c2ccccc2c1=O	mol24864	CC(O)CCn1nc(O)c2ccccc2c1=O
0.45	AttenGpKa training set	1	0	O[NH2+]c1ccccc1I	ONc1ccccc1I	mol24865	ONc1ccccc1I
7.15	AttenGpKa training set	1	0	COc1cc(C[C@@H](C)N[NH3+])cc(OC)c1OC,COc1cc(C[C@@H](C)[NH2+]N)cc(OC)c1OC	COc1cc(C[C@@H](C)NN)cc(OC)c1OC	mol24871	COc1cc(CC(C)NN)cc(OC)c1OC
4.27	AttenGpKa training set	1	0	CC[N+](O)(CC)c1ccc(Br)cc1	CC[N+]([O-])(CC)c1ccc(Br)cc1	mol24873	CC[N+](O)(CC)c1ccc(Br)cc1
4.14	AttenGpKa training set	1	0	CC[N+](O)(CC)c1cccc(Br)c1	CC[N+]([O-])(CC)c1cccc(Br)c1	mol24874	CC[N+](O)(CC)c1cccc(Br)c1
10.36	AttenGpKa training set	0	-1	NNS(=O)(=O)c1ccc(Br)cc1	N[N-]S(=O)(=O)c1ccc(Br)cc1	mol24882	NNS(=O)(=O)c1ccc(Br)cc1
4.49	AttenGpKa training set	1	0	CC[N+](O)(CC)CC(=O)Nc1c(C)cccc1C	CC[N+]([O-])(CC)CC(=O)Nc1c(C)cccc1C	mol24884	CC[N+](O)(CC)CC(=O)Nc1c(C)cccc1C
5.8	AttenGpKa training set	0	-1	ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	[O-]NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	mol9259	ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
3.42	AttenGpKa training set	0	-1	Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N,Cc1c(C(=O)[O-])[nH+]n(-c2ccccc2)c(=O)c1C#N	Cc1c(C(=O)[O-])nn(-c2ccccc2)c(=O)c1C#N	mol24885	Cc1c(C(=O)O)nn(-c2ccccc2)c(=O)c1C#N
4.38	AttenGpKa training set	1	0	COc1ccc(C(=N[NH3+])c2ccc(OC)cc2)cc1,COc1ccc(C(=[NH+]N)c2ccc(OC)cc2)cc1	COc1ccc(C(=NN)c2ccc(OC)cc2)cc1	mol24886	COc1ccc(C(=NN)c2ccc(OC)cc2)cc1
4.92	AttenGpKa training set	1	0	C[N@@+]1(O)[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2	C[N@@+]1([O-])[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2	mol24892	C[N+]1(O)C2CCC1CC(OC(=O)c1ccccc1)C2
12.05	AttenGpKa training set	0	-1	NNC(=O)c1cccc(I)c1	N[N-]C(=O)c1cccc(I)c1	mol24893	NNC(=O)c1cccc(I)c1
2.9	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccc(I)c1	NNC(=O)c1cccc(I)c1	mol24893	NNC(=O)c1cccc(I)c1
12.16	AttenGpKa training set	0	-1	NNC(=O)c1ccc(I)cc1	N[N-]C(=O)c1ccc(I)cc1	mol24894	NNC(=O)c1ccc(I)cc1
3.0	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccc(I)cc1	NNC(=O)c1ccc(I)cc1	mol24894	NNC(=O)c1ccc(I)cc1
11.96	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1I	N[N-]C(=O)c1ccccc1I	mol24895	NNC(=O)c1ccccc1I
2.81	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1I	NNC(=O)c1ccccc1I	mol24895	NNC(=O)c1ccccc1I
-3.13	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccccc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccccc2)cc1	mol24896	O=S(=O)(O)c1ccc(/N=N/c2ccccc2)cc1
3.13	AttenGpKa training set	1	0	N[NH+]=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[NH3+]N=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	mol24899	NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
-1.45	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1	O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1	mol24914	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2)cc1
-1.49	AttenGpKa training set	1	0	COc1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,COc1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1	COc1ccc(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)cc1,COc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	mol24923	COc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
1.526666667	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)cc1	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
7.16	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
12.84	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
-6.31	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)cc1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)cc1	mol24925	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
10.5	AttenGpKa training set	0	-1	N#C/C(=N\Nc1ccccc1)C(=N)SCc1ccccc1	N#C/C(=N\Nc1ccccc1)C(=[N-])SCc1ccccc1,N#C/C(=N\[N-]c1ccccc1)C(=N)SCc1ccccc1	mol24926	N#C/C(=N\Nc1ccccc1)C(=N)SCc1ccccc1
5.5	AttenGpKa training set	0	-1	CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	CC(C)[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol12219	CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
-3.55	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(Cl)cc2)cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(Cl)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(Cl)cc2)cc1	mol24928	O=S(=O)(O)c1ccc(/N=N/c2ccc(Cl)cc2)cc1
1.6	AttenGpKa training set	2	1	CC[NH+](CC)CCNC(=O)c1cc(OC)[nH+]c2ccccc12	CCN(CC)CCNC(=O)c1cc(OC)[nH+]c2ccccc12,CC[NH+](CC)CCNC(=O)c1cc(OC)nc2ccccc12	mol24934	CCN(CC)CCNC(=O)c1cc(OC)nc2ccccc12
4.7	AttenGpKa training set	1	0	O[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1	mol24935	O[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
3.47	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2ccccc2S(=O)(=O)[O-])cc1,CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2S(=O)(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])cc1	CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])cc1	mol24938	CN(C)c1ccc(/N=N/c2ccccc2S(=O)(=O)O)cc1
4.6	AttenGpKa training set	0	-1	C/C=C/CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	C/C=C/C[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O	mol24939	C/C=C/CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
6.39	AttenGpKa training set	0	-1	N#CC(C#N)=C(N)/C(C#N)=N/Nc1ccc(Br)cc1	N#CC(C#N)=C(N)/C(C#N)=N/[N-]c1ccc(Br)cc1	mol24943	N#CC(C#N)=C(N)/C(C#N)=N/Nc1ccc(Br)cc1
12.48	AttenGpKa training set	-1	-2	O=C(O)CSC(=N\[N-]c1ccccc1)/N=N/c1ccccc1,O=C([O-])CSC(=N\Nc1ccccc1)/N=N/c1ccccc1	O=C([O-])CSC(=N\[N-]c1ccccc1)/N=N/c1ccccc1	mol24944	O=C(O)CSC(=N\Nc1ccccc1)/N=N/c1ccccc1
1.93	AttenGpKa training set	2	1	CCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol24946	CCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
-4.95	AttenGpKa training set	3	2	C[N+](C)(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1	C[N+](C)(C)c1ccc(/N=[NH+]/c2ccc(S(=O)(=O)O)cc2)cc1,C[N+](C)(C)c1ccc(/[NH+]=N/c2ccc(S(=O)(=O)O)cc2)cc1,C[N+](C)(C)c1ccc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)cc1	mol24951	C[N+](C)(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
4.7	AttenGpKa training set	0	-1	CCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	CCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol24957	CCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
4.0	AttenGpKa training set	0	-1	C[C@H](O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	C[C@H](O)CC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O,C[C@H]([O-])CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	mol12256	CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1.87	AttenGpKa training set	2	1	CCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1,CCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1	mol24959	CCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
4.9	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O	mol24966	CCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O
2.3	AttenGpKa training set	0	-1	CCCC(=O)[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	CCCC(=O)[C@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol24969	CCCC(=O)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
4.6	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O	CCCC1C(=O)N(c2cccc([O-])c2)N(c2cccc(O)c2)C1=O	mol24973	CCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O
-2.7	AttenGpKa training set	2	1	Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,Cc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,Cc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,Cc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	mol24974	Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
4.5	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=O	mol24978	CCCC1C(=O)N(c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O
11.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=[NH+]\Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(C(/N=[NH+]/c2ccccc2)=N\Nc2ccccc2)cc1,O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\[NH2+]c2ccccc2)cc1	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1	mol24979	O=[N+]([O-])c1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1
11.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)c1	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\[N-]c2ccccc2)c1	mol24980	O=[N+]([O-])c1cccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)c1
3.2	AttenGpKa training set	0	-1	CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O	CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1=O	mol12253	CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O
1.91	AttenGpKa training set	2	1	CCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1,CCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	mol24990	CCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
-2.42	AttenGpKa training set	1	0	COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1	COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,COc1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,COc1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1	mol24991	COc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
6.39	AttenGpKa training set	0	-1	CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(N)=C(C#N)C#N	CCOC(=O)/C(=N\[N-]c1ccc(Br)cc1)C(N)=C(C#N)C#N	mol24993	CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(N)=C(C#N)C#N
-3.39	AttenGpKa training set	2	1	O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12	O=S(=O)(O)c1cc(/N=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c([O-])c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccc(Cl)cc2)c(O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(O)c2ccccc12	mol24994	O=S(=O)(O)c1cc(/N=N/c2ccc(Cl)cc2)c(O)c2ccccc12
-4.17	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	C[NH+](C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
3.8	AttenGpKa training set	0	-1	CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,CN(C)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2O)cc1,C[NH+](C)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1,CN(C)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc1	mol25000	CN(C)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
1.9	AttenGpKa training set	2	1	CCCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2[nH+]1	CCCCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1,CCCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2[nH+]1	mol25001	CCCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
4.8	AttenGpKa training set	0	-1	CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O	CCC[c-]1c(=O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O	mol25003	CCCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
2.0	AttenGpKa training set	0	-1	O=C(Cc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O	O=C(Cc1ccccc1)[C@@H]1C(=O)N(c2ccccc2)N(c2ccc([O-])cc2)C1=O	mol12304	O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
-3.98	AttenGpKa training set	2	1	O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12	O=S(=O)(O)c1cc(/N=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12,O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12	mol25009	O=S(=O)(O)c1cc(/N=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12
-3.99	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1	O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccccc3c2[O-])cc1,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)cc2)c(O)c2ccccc12	mol25012	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2O)cc1
1.45	AttenGpKa training set	1	0	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2[nH+]c3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
4.34	AttenGpKa training set	0	-1	O=S(=O)([O-])c1cccc(/C(=N\[NH2+]c2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2cccc[nH+]2)c1,O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=[NH+]\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)([O-])c1cccc(/C(=N\Nc2[nH+]c3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)(O)c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
10.34	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1,O=S(=O)(O)c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	O=S(=O)([O-])c1cccc(/C(=N\[N-]c2nc3ccccc3s2)c2ccccn2)c1	mol25013	O=S(=O)(O)c1cccc(/C(=N\Nc2nc3ccccc3s2)c2ccccn2)c1
3.1	AttenGpKa training set	0	-1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1	O=C1[C@@H](CC[S@@+]([O-])c2ccccc2)C(=O)N(c2ccc([O-])cc2)N1c1ccccc1	mol25017	O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccc(O)cc2)N1c1ccccc1
2.79	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
8.8	AttenGpKa training set	-3	-4	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/[NH+]=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-],O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O,O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=[NH+]/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-],O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-]	O=C([O-])c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]	mol25035	O=C(O)c1ccccc1/C=C/c1ccc2ccc(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O
2.19	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1	mol25038	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
8.9	AttenGpKa training set	-2	-3	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)[O-])c4)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol25038	O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
2.55	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=N/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/[NH+]=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=[NH+]/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c(O)c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2O)c([O-])c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
10.2	AttenGpKa training set	-3	-4	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/[NH+]=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/N=N/c2ccc3ccc(/C=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=[NH+]/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1,O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1	mol25039	O=[N+]([O-])c1cc(/C=C/c2ccc3ccc(/N=N/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1
12.45	AttenGpKa training set	0	-1	Cc1cccc(=O)[nH]1	Cc1cccc(=O)[n-]1	mol6459	Cc1cccc(=O)[nH]1
3.33	AttenGpKa training set	1	0	C[n+]1ccc(O)cc1	C[n+]1ccc([O-])cc1	mol25049	C[n+]1ccc(O)cc1
3.77	AttenGpKa training set	1	0	O=CNc1cc[nH+]cc1	O=CNc1ccncc1	mol25053	O=CNc1ccncc1
1.43	AttenGpKa training set	1	0	C[n+]1ccc(S)cc1	C[n+]1ccc([S-])cc1	mol25056	C[n+]1ccc(S)cc1
4.33	AttenGpKa training set	1	0	ClCc1cc[nH+]cc1	ClCc1ccncc1	mol25057	ClCc1ccncc1
4.69	AttenGpKa training set	1	0	ClCc1ccc[nH+]c1	ClCc1cccnc1	mol25058	ClCc1cccnc1
-2.0	AttenGpKa training set	1	0	N#Cc1cccc(C#N)[nH+]1	N#Cc1cccc(C#N)n1	mol3661	N#Cc1cccc(C#N)n1
2.64	AttenGpKa training set	1	0	CC(=O)Oc1cccc[nH+]1	CC(=O)Oc1ccccn1	mol25060	CC(=O)Oc1ccccn1
3.26	AttenGpKa training set	1	0	CC(=O)Oc1ccc[nH+]c1	CC(=O)Oc1cccnc1	mol25061	CC(=O)Oc1cccnc1
0.02	AttenGpKa training set	1	0	Nc1ccc[nH+]c1[N+](=O)[O-],[NH3+]c1cccnc1[N+](=O)[O-]	Nc1cccnc1[N+](=O)[O-]	mol25065	Nc1cccnc1[N+](=O)[O-]
-9.07	AttenGpKa training set	2	1	[NH3+]c1ccc[nH+]c1[N+](=O)[O-]	Nc1ccc[nH+]c1[N+](=O)[O-],[NH3+]c1cccnc1[N+](=O)[O-]	mol25065	Nc1cccnc1[N+](=O)[O-]
6.85	AttenGpKa training set	0	-1	O=c1ccc([N+](=O)[O-])c[nH]1	O=c1ccc([N+](=O)[O-])c[n-]1	mol6463	O=c1ccc([N+](=O)[O-])c[nH]1
-3.15	AttenGpKa training set	1	0	""	O=c1ccc([N+](=O)[O-])c[nH]1	mol6463	O=c1ccc([N+](=O)[O-])c[nH]1
3.56	AttenGpKa training set	1	0	Cc1c(O)c(O)cc[n+]1C	Cc1c([O-])c(O)cc[n+]1C,Cc1c(O)c([O-])cc[n+]1C	mol25067	Cc1c(O)c(O)cc[n+]1C
3.92	AttenGpKa training set	1	0	CN(C)C(=O)c1ccc[nH+]c1	CN(C)C(=O)c1cccnc1	mol25070	CN(C)C(=O)c1cccnc1
4.79	AttenGpKa training set	1	0	CC(=O)Nc1cccc(C)[nH+]1	CC(=O)Nc1cccc(C)n1	mol25071	CC(=O)Nc1cccc(C)n1
11.03	AttenGpKa training set	1	0	CC(=O)Nc1cc[n+](C)cc1	CC(=O)[N-]c1cc[n+](C)cc1,[CH2-][n+]1ccc(NC(C)=O)cc1	mol25072	CC(=O)Nc1cc[n+](C)cc1
7.12	AttenGpKa training set	1	0	CC(=O)Nc1cccc[n+]1C	[CH2-][n+]1ccccc1NC(C)=O,CC(=O)[N-]c1cccc[n+]1C	mol25073	CC(=O)Nc1cccc[n+]1C
6.15	AttenGpKa training set	1	0	OCc1c[nH+]cc(O)c1CO	OCc1cncc(O)c1CO,[O-]c1c[nH+]cc(CO)c1CO	mol25077	OCc1cncc(O)c1CO
-3.0	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(Cl)[nH+]c1	O=[N+]([O-])c1ccc(Cl)nc1	mol25078	O=[N+]([O-])c1ccc(Cl)nc1
5.87	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)[nH]1	Cc1ccc(-c2ccccn2)[nH]1	mol25079	Cc1ccc(-c2ccccn2)[nH]1
5.42	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)[nH]1	Cc1ccc(-c2cccnc2)[nH]1	mol25080	Cc1ccc(-c2cccnc2)[nH]1
7.83	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)[nH]1	Cc1ccc(-c2ccncc2)[nH]1	mol25081	Cc1ccc(-c2ccncc2)[nH]1
4.67	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)o1	Cc1ccc(-c2cccnc2)o1	mol25082	Cc1ccc(-c2cccnc2)o1
4.24	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)o1	Cc1ccc(-c2ccccn2)o1	mol25083	Cc1ccc(-c2ccccn2)o1
5.7	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)o1	Cc1ccc(-c2ccncc2)o1	mol25084	Cc1ccc(-c2ccncc2)o1
3.11	AttenGpKa training set	2	1	CC[N+](C)(C)Cc1ccc[nH+]c1	CC[N+](C)(C)Cc1cccnc1	mol25087	CC[N+](C)(C)Cc1cccnc1
3.81	AttenGpKa training set	1	0	CCc1c(O)c(O)cc[n+]1CC	CCc1c([O-])c(O)cc[n+]1CC,CCc1c(O)c([O-])cc[n+]1CC	mol25091	CCc1c(O)c(O)cc[n+]1CC
5.68	AttenGpKa training set	1	0	Cc1ccc(-c2cc[nH+]cc2)s1	Cc1ccc(-c2ccncc2)s1	mol25096	Cc1ccc(-c2ccncc2)s1
3.99	AttenGpKa training set	1	0	Cc1ccc(-c2cccc[nH+]2)s1	Cc1ccc(-c2ccccn2)s1	mol25097	Cc1ccc(-c2ccccn2)s1
4.56	AttenGpKa training set	1	0	Cc1ccc(-c2ccc[nH+]c2)s1	Cc1ccc(-c2cccnc2)s1	mol25098	Cc1ccc(-c2cccnc2)s1
3.15	AttenGpKa training set	2	1	C[N+]1(C)CCC[C@H]1c1ccc[nH+]c1	C[N+]1(C)CCC[C@H]1c1cccnc1	mol25100	C[N+]1(C)CCCC1c1cccnc1
3.12	AttenGpKa training set	2	1	CC[N+](C)(CC)Cc1ccc[nH+]c1	CC[N+](C)(CC)Cc1cccnc1	mol25101	CC[N+](C)(CC)Cc1cccnc1
10.0	AttenGpKa training set	-1	-2	Cc1ncc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1[O-],Cc1ncc(CO)c(/C=N/[O-])c1O	Cc1ncc(CO)c(/C=N/[O-])c1[O-]	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
8.1	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1O,Cc1ncc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1[O-]	Cc1ncc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1[O-],Cc1ncc(CO)c(/C=N/[O-])c1O	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
4.1	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1O	Cc1[nH+]cc(CO)c(/C=N/O)c1[O-],Cc1[nH+]cc(CO)c(/C=N/[O-])c1O,Cc1ncc(CO)c(/C=N/O)c1O,Cc1ncc(CO)c(/C=[NH+]/O)c1[O-]	mol25102	Cc1ncc(CO)c(/C=N/O)c1O
2.7	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(N)=O)[n+]1C	Cc1cc(O)c([O-])c(C(N)=O)[n+]1C,Cc1cc([O-])c(O)c(C(N)=O)[n+]1C	mol25103	Cc1cc(O)c(O)c(C(N)=O)[n+]1C
8.34	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(N)=O)n1C	Cc1cc(=O)c([O-])c(C(N)=O)n1C	mol25104	Cc1cc(=O)c(O)c(C(N)=O)n1C
8.85	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1O,Cc1[nH+]cc(CO)c(CS)c1[O-]	Cc1ncc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1[O-],Cc1[nH+]cc(CO)c(C[S-])c1[O-]	mol25105	Cc1ncc(CO)c(CS)c1O
4.45	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(CS)c1O	Cc1[nH+]cc(CO)c(C[S-])c1O,Cc1ncc(CO)c(CS)c1O,Cc1[nH+]cc(CO)c(CS)c1[O-]	mol25105	Cc1ncc(CO)c(CS)c1O
-0.33	AttenGpKa training set	1	0	C[n+]1ccccc1NS(C)(=O)=O	C[n+]1ccccc1[N-]S(C)(=O)=O	mol25106	C[n+]1ccccc1NS(C)(=O)=O
3.42	AttenGpKa training set	1	0	C[n+]1ccc(NS(C)(=O)=O)cc1	C[n+]1ccc([N-]S(C)(=O)=O)cc1	mol25107	C[n+]1ccc(NS(C)(=O)=O)cc1
4.55	AttenGpKa training set	1	0	C[n+]1cccc(NS(C)(=O)=O)c1	C[n+]1cccc([N-]S(C)(=O)=O)c1	mol25108	C[n+]1cccc(NS(C)(=O)=O)c1
6.25	AttenGpKa training set	1	0	Nc1ccc(/C=C/c2cc[nH+]cc2)cc1,[NH3+]c1ccc(/C=C/c2ccncc2)cc1	Nc1ccc(/C=C/c2ccncc2)cc1	mol25110	Nc1ccc(/C=C/c2ccncc2)cc1
2.77	AttenGpKa training set	1	0	CNC(=O)c1c(O)c(O)cc(C)[n+]1C	CNC(=O)c1c([O-])c(O)cc(C)[n+]1C,CNC(=O)c1c(O)c([O-])cc(C)[n+]1C	mol25111	CNC(=O)c1c(O)c(O)cc(C)[n+]1C
8.44	AttenGpKa training set	0	-1	CNC(=O)c1c(O)c(=O)cc(C)n1C	CNC(=O)c1c([O-])c(=O)cc(C)n1C	mol25112	CNC(=O)c1c(O)c(=O)cc(C)n1C
2.77	AttenGpKa training set	1	0	CNC(=O)c1c(O)c(=[OH+])cc(C)n1C,CNC(=[OH+])c1c(O)c(=O)cc(C)n1C	CNC(=O)c1c(O)c(=O)cc(C)n1C	mol25112	CNC(=O)c1c(O)c(=O)cc(C)n1C
9.89	AttenGpKa training set	1	0	C[n+]1cccc(NC(=O)c2ccccc2)c1	C[n+]1cccc([N-]C(=O)c2ccccc2)c1	mol25116	C[n+]1cccc(NC(=O)c2ccccc2)c1
3.2	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)nc1	mol25118	c1ccc(-c2ccc(-c3ccccn3)o2)nc1
3.41	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)o2)nc1	mol25118	c1ccc(-c2ccc(-c3ccccn3)o2)nc1
2.32	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)nc1,c1ccc(-c2ccc(-c3cccnc3)o2)[nH+]c1	mol25119	c1ccc(-c2ccc(-c3cccnc3)o2)nc1
3.66	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)nc1,c1ccc(-c2ccc(-c3cccnc3)o2)[nH+]c1	mol25119	c1ccc(-c2ccc(-c3cccnc3)o2)nc1
2.39	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)[nH+]c1	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)nc1,c1ccc(-c2ccc(-c3ccncc3)o2)[nH+]c1	mol25120	c1ccc(-c2ccc(-c3ccncc3)o2)nc1
4.51	AttenGpKa training set	1	0	c1ccc(-c2ccc(-c3cc[nH+]cc3)o2)nc1,c1ccc(-c2ccc(-c3ccncc3)o2)[nH+]c1	c1ccc(-c2ccc(-c3ccncc3)o2)nc1	mol25120	c1ccc(-c2ccc(-c3ccncc3)o2)nc1
2.69	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NC(C)C)[n+]1C	Cc1cc(O)c([O-])c(C(=O)NC(C)C)[n+]1C,Cc1cc([O-])c(O)c(C(=O)NC(C)C)[n+]1C	mol25121	Cc1cc(O)c(O)c(C(=O)NC(C)C)[n+]1C
8.61	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NC(C)C)n1C	Cc1cc(=O)c([O-])c(C(=O)NC(C)C)n1C	mol25122	Cc1cc(=O)c(O)c(C(=O)NC(C)C)n1C
2.67	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NCCO)[n+]1C	Cc1cc([O-])c(O)c(C(=O)NCCO)[n+]1C,Cc1cc(O)c([O-])c(C(=O)NCCO)[n+]1C	mol25123	Cc1cc(O)c(O)c(C(=O)NCCO)[n+]1C
8.27	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NCCO)n1C	Cc1cc(=O)c([O-])c(C(=O)NCCO)n1C	mol25124	Cc1cc(=O)c(O)c(C(=O)NCCO)n1C
2.59	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1
2.92	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1
3.06	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1
3.5	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1
2.98	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1
4.49	AttenGpKa training set	1	0	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3ccncc3)s2)nc1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1
3.24	AttenGpKa training set	1	0	Cc1ccc(-c2cccc(-c3ccc(C)o3)[nH+]2)o1	Cc1ccc(-c2cccc(-c3ccc(C)o3)n2)o1	mol25128	Cc1ccc(-c2cccc(-c3ccc(C)o3)n2)o1
2.68	AttenGpKa training set	1	0	COCCNC(=O)c1c(O)c(O)cc(C)[n+]1C	COCCNC(=O)c1c([O-])c(O)cc(C)[n+]1C,COCCNC(=O)c1c(O)c([O-])cc(C)[n+]1C	mol25129	COCCNC(=O)c1c(O)c(O)cc(C)[n+]1C
8.44	AttenGpKa training set	0	-1	COCCNC(=O)c1c(O)c(=O)cc(C)n1C	COCCNC(=O)c1c([O-])c(=O)cc(C)n1C	mol25130	COCCNC(=O)c1c(O)c(=O)cc(C)n1C
-1.7	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(I)[nH+]c1	O=[N+]([O-])c1ccc(I)nc1	mol25131	O=[N+]([O-])c1ccc(I)nc1
2.55	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)Nc2ccccc2)[n+]1C	Cc1cc(O)c([O-])c(C(=O)Nc2ccccc2)[n+]1C,Cc1cc([O-])c(O)c(C(=O)Nc2ccccc2)[n+]1C	mol25132	Cc1cc(O)c(O)c(C(=O)Nc2ccccc2)[n+]1C
8.1	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C	Cc1cc(=O)c([O-])c(C(=O)Nc2ccccc2)n1C	mol25133	Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C
2.25	AttenGpKa training set	2	1	Cc1cc(O)c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C	Cc1cc([O-])c(O)c(C(=O)Nc2cccc[nH+]2)[n+]1C,Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C,Cc1cc(O)c([O-])c(C(=O)Nc2cccc[nH+]2)[n+]1C	mol25134	Cc1cc(O)c(O)c(C(=O)Nc2ccccn2)[n+]1C
3.9	AttenGpKa training set	1	0	Cc1cc(=O)c(O)c(C(=O)Nc2cccc[nH+]2)n1C	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C,Cc1cc(=O)c([O-])c(C(=O)Nc2cccc[nH+]2)n1C	mol25135	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C
7.94	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C,Cc1cc(=O)c([O-])c(C(=O)Nc2cccc[nH+]2)n1C	Cc1cc(=O)c([O-])c(C(=O)Nc2ccccn2)n1C	mol25135	Cc1cc(=O)c(O)c(C(=O)Nc2ccccn2)n1C
10.0	AttenGpKa training set	-3	-4	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
8.6	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
6.1	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[O-])c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
3.7	AttenGpKa training set	0	-1	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
2.5	AttenGpKa training set	0	-1	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
4.2	AttenGpKa training set	1	0	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)[nH+]1	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)n1	mol25137	C(=C/c1ccco1)\c1cccc(/C=C/c2ccco2)n1
2.68	AttenGpKa training set	1	0	Cc1ccc(-c2cccc(-c3ccc(C)s3)[nH+]2)s1	Cc1ccc(-c2cccc(-c3ccc(C)s3)n2)s1	mol25138	Cc1ccc(-c2cccc(-c3ccc(C)s3)n2)s1
2.62	AttenGpKa training set	1	0	Cc1cc(O)c(O)c(C(=O)NCc2ccccc2)[n+]1C	Cc1cc([O-])c(O)c(C(=O)NCc2ccccc2)[n+]1C,Cc1cc(O)c([O-])c(C(=O)NCc2ccccc2)[n+]1C	mol25139	Cc1cc(O)c(O)c(C(=O)NCc2ccccc2)[n+]1C
8.34	AttenGpKa training set	0	-1	Cc1cc(=O)c(O)c(C(=O)NCc2ccccc2)n1C	Cc1cc(=O)c([O-])c(C(=O)NCc2ccccc2)n1C	mol25140	Cc1cc(=O)c(O)c(C(=O)NCc2ccccc2)n1C
4.3	AttenGpKa training set	1	0	C(=C/c1cccc(/C=C/c2ccccc2)[nH+]1)\c1ccccc1	C(=C/c1cccc(/C=C/c2ccccc2)n1)\c1ccccc1	mol25141	C(=C/c1cccc(/C=C/c2ccccc2)n1)\c1ccccc1
-1.1	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
0.9	AttenGpKa training set	3	2	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1cccc[nH+]1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
4.9	AttenGpKa training set	2	1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)[nH+]1)\c1ccccn1,C(=C/c1cccc[nH+]1)\c1cccc(/C=C/c2cccc[nH+]2)n1	C(=C/c1cccc(/C=C/c2cccc[nH+]2)n1)\c1ccccn1,C(=C/c1cccc(/C=C/c2ccccn2)[nH+]1)\c1ccccn1	mol25142	C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1
4.0	AttenGpKa training set	1	0	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)[nH+]1	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)n1	mol25143	C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)n1
2.92	AttenGpKa training set	1	0	CC1(C)OC[C@@H](C(=O)c2ccccc2)N1C(=O)c1ccc[nH+]c1	CC1(C)OC[C@@H](C(=O)c2ccccc2)N1C(=O)c1cccnc1	mol25144	CC1(C)OCC(C(=O)c2ccccc2)N1C(=O)c1cccnc1
-3.1	AttenGpKa training set	3	2	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
1.1	AttenGpKa training set	2	1	C(=C/c1[nH+]ccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
2.8	AttenGpKa training set	1	0	C(=C/c1nccs1)\c1cccc(/C=C/c2[nH+]ccs2)n1,C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)[nH+]1	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1	mol25145	C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1
5.97	AttenGpKa training set	1	0	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc([NH3+])cc3)n2)cc1,Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)[nH+]2)cc1	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)n2)cc1	mol25146	Nc1ccc(/C=C/c2cccc(/C=C/c3ccc(N)cc3)n2)cc1
4.08	AttenGpKa training set	1	0	Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1O,Cc1[nH+]cc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1[O-]	Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2O)c1[O-],Cc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O,Cc1ncc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(CO)c(CSSCc2c(CO)c[nH+]c(C)c2[O-])c1[O-]	mol25148	Cc1ncc(CO)c(CSSCc2c(CO)cnc(C)c2O)c1O
-4.9	AttenGpKa training set	1	0	Brc1cc(Br)c(Br)[nH+]c1Br	Brc1cc(Br)c(Br)nc1Br	mol6558	Brc1cc(Br)c(Br)nc1Br
-5.23	AttenGpKa training set	1	0	Brc1[nH+]c(Br)c(Br)c(Br)c1Br	Brc1nc(Br)c(Br)c(Br)c1Br	mol6533	Brc1nc(Br)c(Br)c(Br)c1Br
1.03	AttenGpKa training set	1	0	Cc1cccc[n+]1O	Cc1cccc[n+]1[O-]	mol25157	Cc1cccc[n+]1O
-2.1	AttenGpKa training set	2	1	[NH3+]c1ccc[n+](O)c1	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	mol25159	Nc1ccc[n+](O)c1
1.47	AttenGpKa training set	1	0	Nc1ccc[n+](O)c1,[NH3+]c1ccc[n+]([O-])c1	[NH-]c1ccc[n+](O)c1,Nc1ccc[n+]([O-])c1	mol25159	Nc1ccc[n+](O)c1
0.875	AttenGpKa training set	1	0	Oc1ccc[n+](O)c1	[O-]c1ccc[n+](O)c1,[O-][n+]1cccc(O)c1	mol25160	Oc1ccc[n+](O)c1
5.975	AttenGpKa training set	0	-1	[O-]c1cccc[n+]1O,[O-][n+]1ccccc1O	[O-]c1cccc[n+]1[O-]	mol3835	[O-][n+]1ccccc1O
-2.08	AttenGpKa training set	1	0	N#Cc1cccc[n+]1O	N#Cc1cccc[n+]1[O-]	mol25161	N#Cc1cccc[n+]1O
-0.996666667	AttenGpKa training set	1	0	N#Cc1cc[n+](O)cc1	N#Cc1cc[n+]([O-])cc1	mol25162	N#Cc1cc[n+](O)cc1
1.02	AttenGpKa training set	1	0	Cc1cccc(C)[n+]1O	Cc1cccc(C)[n+]1[O-]	mol25163	Cc1cccc(C)[n+]1O
10.5	AttenGpKa training set	0	-1	[O-][n+]1ccc(NO)cc1,[O-]Nc1cc[n+](O)cc1	[O-]Nc1cc[n+]([O-])cc1	mol25165	[O-][n+]1ccc(NO)cc1
3.32	AttenGpKa training set	1	0	[O-][n+]1ccc([NH2+]O)cc1,ONc1cc[n+](O)cc1	[O-][n+]1ccc(NO)cc1,[O-]Nc1cc[n+](O)cc1	mol25166	ONc1cc[n+](O)cc1
0.33	AttenGpKa training set	1	0	O[n+]1ccc(Cl)cc1	[O-][n+]1ccc(Cl)cc1	mol25167	O[n+]1ccc(Cl)cc1
-0.13	AttenGpKa training set	1	0	O[n+]1cccc(Cl)c1	[O-][n+]1cccc(Cl)c1	mol25168	O[n+]1cccc(Cl)c1
-0.77	AttenGpKa training set	1	0	O[n+]1ccccc1Cl	[O-][n+]1ccccc1Cl	mol25169	O[n+]1ccccc1Cl
-0.45	AttenGpKa training set	1	0	CC(=O)c1cccc[n+]1O	CC(=O)c1cccc[n+]1[O-]	mol25170	CC(=O)c1cccc[n+]1O
-0.47	AttenGpKa training set	1	0	CC(=O)c1cc[n+](O)cc1	CC(=O)c1cc[n+]([O-])cc1	mol25171	CC(=O)c1cc[n+](O)cc1
1.99	AttenGpKa training set	1	0	Cc1cc(C)[n+](O)c(C)c1	Cc1cc(C)[n+]([O-])c(C)c1	mol25172	Cc1cc(C)[n+](O)c(C)c1
0.09	AttenGpKa training set	1	0	O=C(O)c1ccc[n+](O)c1	O=C([O-])c1ccc[n+](O)c1,O=C(O)c1ccc[n+]([O-])c1	mol25173	O=C(O)c1ccc[n+](O)c1
1.995	AttenGpKa training set	1	0	CCOc1cc[n+](O)cc1	CCOc1cc[n+]([O-])cc1	mol25174	CCOc1cc[n+](O)cc1
-2.71	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc[n+]1O	O=[N+]([O-])c1cccc[n+]1[O-]	mol25176	O=[N+]([O-])c1cccc[n+]1O
-1.093333333	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc[n+](O)c1	O=[N+]([O-])c1ccc[n+]([O-])c1	mol25177	O=[N+]([O-])c1ccc[n+](O)c1
10.0	AttenGpKa training set	0	-1	Cc1c[n+](O)ccc1N[O-],Cc1c[n+]([O-])ccc1NO	Cc1c[n+]([O-])ccc1N[O-]	mol25178	Cc1c[n+]([O-])ccc1NO
3.38	AttenGpKa training set	1	0	Cc1c[n+](O)ccc1NO,Cc1c[n+]([O-])ccc1[NH2+]O	Cc1c[n+](O)ccc1N[O-],Cc1c[n+]([O-])ccc1NO	mol25179	Cc1c[n+](O)ccc1NO
3.45	AttenGpKa training set	1	0	COc1cc(C)[n+](O)c(C)c1	COc1cc(C)[n+]([O-])c(C)c1	mol25180	COc1cc(C)[n+](O)c(C)c1
3.98	AttenGpKa training set	0	-1	Nc1cc[n+]([O-])cc1C(=O)O,Nc1cc[n+](O)cc1C(=O)[O-],[NH3+]c1cc[n+]([O-])cc1C(=O)[O-]	Nc1cc[n+]([O-])cc1C(=O)[O-]	mol9694	Nc1cc[n+]([O-])cc1C(=O)O
3.08	AttenGpKa training set	0	-1	O=C(O)c1c[n+](O)ccc1[O-],O=C([O-])c1c[n+](O)ccc1O,O=C(O)c1c[n+]([O-])ccc1O	O=C([O-])c1c[n+]([O-])ccc1O,O=C([O-])c1c[n+](O)ccc1[O-],O=C(O)c1c[n+]([O-])ccc1[O-]	mol9658	O=C(O)c1c[n+]([O-])ccc1O
0.61	AttenGpKa training set	1	0	Cc1cc(Cl)cc(C)[n+]1O	Cc1cc(Cl)cc(C)[n+]1[O-]	mol25183	Cc1cc(Cl)cc(C)[n+]1O
-0.94	AttenGpKa training set	1	0	O[n+]1cc(Cl)cc(Cl)c1	[O-][n+]1cc(Cl)cc(Cl)c1	mol25185	O[n+]1cc(Cl)cc(Cl)c1
-1.54	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(C)[n+]1O	Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-]	mol25186	Cc1cc([N+](=O)[O-])cc(C)[n+]1O
2.88	AttenGpKa training set	0	-1	COc1cc[n+]([O-])cc1C(=O)O,COc1cc[n+](O)cc1C(=O)[O-]	COc1cc[n+]([O-])cc1C(=O)[O-]	mol10168	COc1cc[n+]([O-])cc1C(=O)O
0.882666667	AttenGpKa training set	1	0	O[n+]1ccc(-c2ccccc2)cc1	[O-][n+]1ccc(-c2ccccc2)cc1	mol25187	O[n+]1ccc(-c2ccccc2)cc1
-0.16	AttenGpKa training set	1	0	O[n+]1cccc(Br)c1	[O-][n+]1cccc(Br)c1	mol25188	O[n+]1cccc(Br)c1
1.8	AttenGpKa training set	0	-1	O=C([O-])c1c[n+](O)ccc1Cl,O=C(O)c1c[n+]([O-])ccc1Cl	O=C([O-])c1c[n+]([O-])ccc1Cl	mol9867	O=C(O)c1c[n+]([O-])ccc1Cl
4.4	AttenGpKa training set	1	0	C[NH2+]c1cc[n+]([O-])c2ccccc12,CNc1cc[n+](O)c2ccccc12	CNc1cc[n+]([O-])c2ccccc12	mol25189	CNc1cc[n+](O)c2ccccc12
-0.63	AttenGpKa training set	1	0	CN(C)c1c[n+](O)ccc1[N+](=O)[O-],C[NH+](C)c1c[n+]([O-])ccc1[N+](=O)[O-]	CN(C)c1c[n+]([O-])ccc1[N+](=O)[O-]	mol25191	CN(C)c1c[n+](O)ccc1[N+](=O)[O-]
0.5	AttenGpKa training set	0	-1	O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-],O=C([O-])c1c[n+](O)ccc1[N+](=O)[O-]	O=C([O-])c1c[n+]([O-])ccc1[N+](=O)[O-]	mol9630	O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-]
-2.93	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1Cl	Cc1c([N+](=O)[O-])cc[n+]([O-])c1Cl	mol25193	Cc1c([N+](=O)[O-])cc[n+](O)c1Cl
-2.96	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1O	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1[O-]	mol25194	Cc1cc([N+](=O)[O-])cc(Cl)[n+]1O
-2.83	AttenGpKa training set	1	0	Cc1c[n+](O)c(Cl)cc1[N+](=O)[O-]	Cc1c[n+]([O-])c(Cl)cc1[N+](=O)[O-]	mol25195	Cc1c[n+](O)c(Cl)cc1[N+](=O)[O-]
3.9	AttenGpKa training set	1	0	CN(C)c1cc[n+](O)c2ccccc12,C[NH+](C)c1cc[n+]([O-])c2ccccc12	CN(C)c1cc[n+]([O-])c2ccccc12	mol25196	CN(C)c1cc[n+](O)c2ccccc12
2.5	AttenGpKa training set	1	0	CON(C)c1cc[n+](O)c2ccccc12,CO[NH+](C)c1cc[n+]([O-])c2ccccc12	CON(C)c1cc[n+]([O-])c2ccccc12	mol25198	CON(C)c1cc[n+](O)c2ccccc12
-1.84	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[n+](O)cc1Br	O=[N+]([O-])c1cc[n+]([O-])cc1Br	mol25199	O=[N+]([O-])c1cc[n+](O)cc1Br
-2.63	AttenGpKa training set	1	0	Cc1c[n+](O)c(Br)cc1[N+](=O)[O-]	Cc1c[n+]([O-])c(Br)cc1[N+](=O)[O-]	mol25200	Cc1c[n+](O)c(Br)cc1[N+](=O)[O-]
-2.89	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(Br)[n+]1O	Cc1cc([N+](=O)[O-])cc(Br)[n+]1[O-]	mol25201	Cc1cc([N+](=O)[O-])cc(Br)[n+]1O
-2.81	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1Br	Cc1c([N+](=O)[O-])cc[n+]([O-])c1Br	mol25202	Cc1c([N+](=O)[O-])cc[n+](O)c1Br
-0.85	AttenGpKa training set	1	0	O[n+]1cc(Br)cc(Br)c1	[O-][n+]1cc(Br)cc(Br)c1	mol25203	O[n+]1cc(Br)cc(Br)c1
-2.33	AttenGpKa training set	1	0	Cc1c([N+](=O)[O-])cc[n+](O)c1I	Cc1c([N+](=O)[O-])cc[n+]([O-])c1I	mol25204	Cc1c([N+](=O)[O-])cc[n+](O)c1I
-1.64	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(I)[n+](O)cc1I	O=[N+]([O-])c1cc(I)[n+]([O-])cc1I	mol25205	O=[N+]([O-])c1cc(I)[n+](O)cc1I
-2.67	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])cc(I)[n+]1O	Cc1cc([N+](=O)[O-])cc(I)[n+]1[O-]	mol25206	Cc1cc([N+](=O)[O-])cc(I)[n+]1O
-8.9	AttenGpKa training set	2	1	n1n[nH+][nH][nH+]1,n1n[nH+][nH+][nH]1,n1[nH][nH+]n[nH+]1,n1[nH]n[nH+][nH+]1	n1n[nH][nH+]n1,n1n[nH+]n[nH]1	mol25208	n1nn[nH]n1
-0.77	AttenGpKa training set	1	0	n1n[nH][nH+]n1,n1n[nH+]n[nH]1	n1nn[nH]n1	mol25208	n1nn[nH]n1
0.4	AttenGpKa training set	1	0	Nn1ccc[nH+]1,[NH3+]n1cccn1	Nn1cccn1	mol25213	Nn1cccn1
3.4	AttenGpKa training set	1	0	CC1C=N[NH+]=C1	CC1C=NN=C1	mol25214	CC1C=NN=C1
-3.5	AttenGpKa training set	2	1	Cn1[nH+]cc[nH+]1	Cn1ncc[nH+]1	mol4287	Cn1nccn1
2.32	AttenGpKa training set	1	0	[OH+]=c1cc[nH][nH]1	O=c1cc[nH][nH]1	mol4010	O=c1cc[nH][nH]1
7.94	AttenGpKa training set	0	-1	O=c1cc[nH][nH]1	O=c1cc[nH][n-]1,O=c1cc[n-][nH]1	mol4010	O=c1cc[nH][nH]1
-3.25	AttenGpKa training set	1	0	Cn1nnc[nH+]1,Cn1nc[nH+]n1,Cn1ncn[nH+]1	Cn1ncnn1	mol25215	Cn1ncnn1
-3.0	AttenGpKa training set	1	0	Cn1cnn[nH+]1,Cn1c[nH+]nn1,Cn1cn[nH+]n1	Cn1cnnn1	mol25216	Cn1cnnn1
9.11	AttenGpKa training set	0	-1	Oc1nc[nH]n1	[O-]c1nc[nH]n1,Oc1nc[n-]n1	mol25218	Oc1nc[nH]n1
5.4	AttenGpKa training set	0	-1	[O-]c1n[nH+]n[nH]1,[O-]c1nn[nH+][nH]1,Oc1nnn[nH]1	[O-]c1nnn[nH]1,Oc1nnn[n-]1	mol25219	Oc1nnn[nH]1
2.44	AttenGpKa training set	1	0	Fc1c[nH]c[nH+]1	Fc1c[nH]cn1	mol25220	Fc1c[nH]cn1
11.92	AttenGpKa training set	0	-1	Fc1c[nH]cn1	Fc1c[n-]cn1	mol25220	Fc1c[nH]cn1
2.6	AttenGpKa training set	3	2	""	N#[N+]c1[nH]cc[nH+]1	mol25221	N#[N+]c1ncc[nH]1
0.38	AttenGpKa training set	2	1	N#[N+]c1nc[nH][nH+]1,N#[N+]c1n[nH]c[nH+]1	N#[N+]c1nc[nH]n1	mol25229	N#[N+]c1nc[nH]n1
-0.3	AttenGpKa training set	2	1	N#[N+]c1c[nH][nH+]n1,N#[N+]c1c[nH]n[nH+]1	N#[N+]c1c[nH]nn1	mol25230	N#[N+]c1c[nH]nn1
7.75	AttenGpKa training set	1	0	Cc1cn(C)c[nH+]1	Cc1cn(C)cn1	mol25231	Cc1cn(C)cn1
7.7	AttenGpKa training set	1	0	Cc1c[nH]c[n+]1C	Cc1c[n-]c[n+]1C	mol25232	Cc1c[nH]c[n+]1C
-5.2	AttenGpKa training set	3	2	N#[N+]c1[nH]n[nH+][nH+]1,N#[N+]c1n[nH+][nH+][nH]1,N#[N+]c1[nH][nH+]n[nH+]1	N#[N+]c1[nH]nn[nH+]1,N#[N+]c1n[nH+]n[nH]1,N#[N+]c1nn[nH+][nH]1	mol25233	N#[N+]c1nnn[nH]1
3.68	AttenGpKa training set	1	0	Cc1ncn(C)[nH+]1,Cc1nn(C)c[nH+]1	Cc1ncn(C)n1	mol25234	Cc1ncn(C)n1
2.33	AttenGpKa training set	1	0	Cc1c[nH][nH+]c1O	Cc1c[nH]nc1O	mol25236	Cc1c[nH]nc1O
5.3	AttenGpKa training set	1	0	C[n+]1c[nH]nc1N	C[n+]1c[n-]nc1N	mol25237	C[n+]1c[nH]nc1N
2.4	AttenGpKa training set	1	0	Cn1cc([NH3+])nn1,Cn1cc(N)n[nH+]1,Cn1cc(N)[nH+]n1	Cn1cc(N)nn1	mol25238	Cn1cc(N)nn1
-1.68	AttenGpKa training set	1	0	Cc1n[nH+]nn1C,Cc1[nH+]nnn1C,Cc1nn[nH+]n1C	Cc1nnnn1C	mol25239	Cc1nnnn1C
2.9	AttenGpKa training set	1	0	Nc1cc(O)[nH][nH+]1,[NH3+]c1cc([O-])[nH][nH+]1,[NH3+]c1cc(O)[nH]n1	Nc1cc([O-])[nH][nH+]1,Nc1cc(O)[nH]n1,[NH3+]c1cc([O-])[nH]n1	mol25241	Nc1cc(O)[nH]n1
9.84	AttenGpKa training set	0	-1	COc1nc[nH]n1	COc1nc[n-]n1	mol25242	COc1nc[nH]n1
-5.46	AttenGpKa training set	2	1	[NH2+]=C1[NH+]=CCS1	[NH2+]=C1N=CCS1,N=C1[NH+]=CCS1	mol25243	N=C1N=CCS1
8.84	AttenGpKa training set	0	-1	[NH3+]c1n[nH]c([O-])n1,Nc1n[nH]c(O)n1,Nc1nc([O-])[nH][nH+]1	Nc1n[nH]c([O-])n1,Nc1n[n-]c(O)n1	mol25245	Nc1n[nH]c(O)n1
3.14	AttenGpKa training set	1	0	Cc1[nH]c[nH+]c1F	Cc1[nH]cnc1F	mol25246	Cc1[nH]cnc1F
12.19	AttenGpKa training set	0	-1	Cc1[nH]cnc1F	Cc1[n-]cnc1F	mol25246	Cc1[nH]cnc1F
3.85	AttenGpKa training set	1	0	C[n+]1c[nH]cc1F	C[n+]1c[n-]cc1F	mol25247	C[n+]1c[nH]cc1F
1.9	AttenGpKa training set	1	0	Cn1c[nH+]c(F)c1	Cn1cnc(F)c1	mol25248	Cn1cnc(F)c1
3.06	AttenGpKa training set	1	0	Cc1c[nH]c(F)[nH+]1	Cc1c[nH]c(F)n1	mol25249	Cc1c[nH]c(F)n1
10.7	AttenGpKa training set	0	-1	Cc1c[nH]c(F)n1	Cc1c[n-]c(F)n1	mol25249	Cc1c[nH]c(F)n1
-0.48	AttenGpKa training set	1	0	Clc1cc[nH][nH+]1	Clc1cc[nH]n1	mol6822	Clc1cc[nH]n1
8.06	AttenGpKa training set	0	-1	Clc1nc[nH]n1	Clc1nc[n-]n1	mol25250	Clc1nc[nH]n1
6.06	AttenGpKa training set	0	-1	Cc1[nH]nnc1C#N	Cc1[n-]nnc1C#N	mol25251	Cc1[nH]nnc1C#N
3.1	AttenGpKa training set	1	0	c1cc(C2CC2)[nH+][nH]1	c1cc(C2CC2)n[nH]1	mol6832	c1cc(C2CC2)n[nH]1
-1.23	AttenGpKa training set	1	0	NC(=[OH+])c1ccc[nH]1	NC(=O)c1ccc[nH]1	mol8760	NC(=O)c1ccc[nH]1
5.41	AttenGpKa training set	0	-1	C1CC1c1nnn[nH]1	C1CC1c1nnn[n-]1	mol25259	C1CC1c1nnn[nH]1
8.54	AttenGpKa training set	1	0	[NH3+]CCn1cccc1	NCCn1cccc1	mol25260	NCCn1cccc1
7.22	AttenGpKa training set	1	0	CCCn1cc[nH+]c1	CCCn1ccnc1	mol25261	CCCn1ccnc1
2.1	AttenGpKa training set	1	0	O=C(O)C1=[NH+]CC=C1	O=C([O-])C1=[NH+]CC=C1,O=C(O)C1=NCC=C1	mol25262	O=C(O)C1=NCC=C1
3.7	AttenGpKa training set	1	0	NC(=O)c1c[nH]c[nH+]1	NC(=O)c1c[nH]cn1	mol3904	NC(=O)c1c[nH]cn1
11.8	AttenGpKa training set	0	-1	NC(=O)c1c[nH]cn1	NC(=O)c1c[n-]cn1	mol3904	NC(=O)c1c[nH]cn1
3.31	AttenGpKa training set	0	-1	O=C(O)n1cccn1,O=C([O-])n1ccc[nH+]1	O=C([O-])n1cccn1	mol25264	O=C(O)n1cccn1
2.62	AttenGpKa training set	1	0	COc1cc(C)[nH+][nH]1	COc1cc(C)n[nH]1	mol25265	COc1cc(C)n[nH]1
2.6	AttenGpKa training set	1	0	Cc1cc(=[OH+])[nH]n1C	Cc1cc(=O)[nH]n1C	mol6842	Cc1cc(=O)[nH]n1C
8.91	AttenGpKa training set	0	-1	Cc1cc(=O)[nH]n1C	Cc1cc(=O)[n-]n1C	mol6842	Cc1cc(=O)[nH]n1C
2.33	AttenGpKa training set	1	0	Cc1cc(O)n(C)[nH+]1	Cc1cc([O-])n(C)[nH+]1,Cc1cc(O)n(C)n1	mol25266	Cc1cc(O)n(C)n1
7.94	AttenGpKa training set	0	-1	Cc1cc([O-])n(C)[nH+]1,Cc1cc(O)n(C)n1	Cc1cc([O-])n(C)n1	mol25266	Cc1cc(O)n(C)n1
2.67	AttenGpKa training set	1	0	Cc1[nH][nH+]c(O)c1C	Cc1[nH]nc(O)c1C	mol25267	Cc1[nH]nc(O)c1C
1.97	AttenGpKa training set	1	0	Cc1c[nH+]n(C)c1O	Cc1c[nH+]n(C)c1[O-],Cc1cnn(C)c1O	mol25268	Cc1cnn(C)c1O
-1.83	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH][nH+]c1	O=[N+]([O-])c1cn[nH]c1	mol6918	O=[N+]([O-])c1cn[nH]c1
9.505	AttenGpKa training set	0	-1	O=[N+]([O-])c1cn[nH]c1	O=[N+]([O-])c1cn[n-]c1	mol6918	O=[N+]([O-])c1cn[nH]c1
-4.15	AttenGpKa training set	2	1	""	O=[N+]([O-])n1ccc[nH+]1	mol25269	O=[N+]([O-])n1cccn1
9.81	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc[nH]n1	O=[N+]([O-])c1cc[n-]n1	mol25270	O=[N+]([O-])c1cc[nH]n1
-4.66	AttenGpKa training set	1	0	O=[N+]([O-])c1cc[nH][nH+]1	O=[N+]([O-])c1cc[nH]n1	mol25270	O=[N+]([O-])c1cc[nH]n1
0.8	AttenGpKa training set	1	0	C/[NH+]=C1\C=CSC1	C/N=C1\C=CSC1	mol25271	C/N=C1\C=CSC1
2.35	AttenGpKa training set	0	-1	NC(=O)c1nnn[nH]1	NC(=O)c1nnn[n-]1	mol25272	NC(=O)c1nnn[nH]1
0.55	AttenGpKa training set	2	1	Cn1n[nH+][nH+]c1CN,Cn1[nH+]n[nH+]c1CN,Cn1[nH+]nnc1C[NH3+],Cn1[nH+][nH+]nc1CN,Cn1n[nH+]nc1C[NH3+],Cn1nn[nH+]c1C[NH3+]	Cn1[nH+]nnc1CN,Cn1n[nH+]nc1CN,Cn1nnnc1C[NH3+],Cn1nn[nH+]c1CN	mol25274	Cn1nnnc1CN
-3.65	AttenGpKa training set	1	0	O=[N+]([O-])c1n[nH]c[nH+]1,O=[N+]([O-])c1nc[nH][nH+]1	O=[N+]([O-])c1nc[nH]n1	mol25276	O=[N+]([O-])c1nc[nH]n1
5.98	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc[nH]n1	O=[N+]([O-])c1nc[n-]n1	mol25276	O=[N+]([O-])c1nc[nH]n1
1.75	AttenGpKa training set	2	1	[NH2+]=C1CSC=C1[NH3+]	N=C1CSC=C1[NH3+],NC1=CSCC1=[NH2+]	mol25278	N=C1CSC=C1N
-3.9	AttenGpKa training set	2	1	CC1=[NH+]C(=[NH2+])SC1	CC1=[NH+]C(=N)SC1,CC1=NC(=[NH2+])SC1	mol25279	CC1=NC(=N)SC1
5.75	AttenGpKa training set	1	0	Cc1csc([NH3+])n1,Cc1csc(N)[nH+]1	Cc1csc(N)n1	mol25280	Cc1csc(N)n1
-8.96	AttenGpKa training set	2	1	O=[N+]([O-])c1n[nH+][nH+][nH]1,O=[N+]([O-])c1[nH]n[nH+][nH+]1,O=[N+]([O-])c1[nH][nH+]n[nH+]1	O=[N+]([O-])c1n[nH+]n[nH]1,O=[N+]([O-])c1nn[nH+][nH]1,O=[N+]([O-])c1[nH]nn[nH+]1	mol25282	O=[N+]([O-])c1nnn[nH]1
-1.13	AttenGpKa training set	0	-1	O=[N+]([O-])c1nnn[nH]1	O=[N+]([O-])c1nnn[n-]1	mol25282	O=[N+]([O-])c1nnn[nH]1
9.09	AttenGpKa training set	0	-1	CSc1nc[nH]n1	CSc1nc[n-]n1	mol25283	CSc1nc[nH]n1
3.56	AttenGpKa training set	1	0	Cc1[nH+]nc(N)s1,Cc1nnc([NH3+])s1,Cc1n[nH+]c(N)s1	Cc1nnc(N)s1	mol25284	Cc1nnc(N)s1
4.75	AttenGpKa training set	1	0	C[n+]1c[nH]cc1Cl	C[n+]1c[n-]cc1Cl	mol25285	C[n+]1c[nH]cc1Cl
4.0	AttenGpKa training set	0	-1	CSc1nnn[nH]1	CSc1nnn[n-]1	mol25286	CSc1nnn[nH]1
5.2	AttenGpKa training set	0	-1	N#Cc1nc[nH]c1C#N	N#Cc1nc[n-]c1C#N	mol25287	N#Cc1nc[nH]c1C#N
6.02	AttenGpKa training set	0	-1	[O-]c1nc(Cl)[nH+][nH]1,Oc1nc(Cl)n[nH]1	[O-]c1nc(Cl)n[nH]1,Oc1nc(Cl)n[n-]1	mol25288	Oc1nc(Cl)n[nH]1
4.38	AttenGpKa training set	1	0	Cc1[nH+][nH]c2c1CCC2	Cc1n[nH]c2c1CCC2	mol25289	Cc1n[nH]c2c1CCC2
-1.35	AttenGpKa training set	1	0	Cn1nc(N)c(C#N)[nH+]1,Cn1nc([NH3+])c(C#N)n1,Cn1nc(C#N)c(N)[nH+]1	Cn1nc(N)c(C#N)n1	mol7645	Cn1nc(N)c(C#N)n1
4.81	AttenGpKa training set	2	1	Cc1[nH][nH+]c(C)c1[N+]#N	Cc1n[nH]c(C)c1[N+]#N	mol25290	Cc1n[nH]c(C)c1[N+]#N
4.6	AttenGpKa training set	1	0	CCc1[nH+][nH]c(C)c1C	CCc1n[nH]c(C)c1C	mol6900	CCc1n[nH]c(C)c1C
7.96	AttenGpKa training set	1	0	CCc1[nH]c[nH+]c1CC	CCc1nc[nH]c1CC	mol25298	CCc1nc[nH]c1CC
9.14	AttenGpKa training set	0	-1	Cc1n[nH]c(C)c1N=O	Cc1n[n-]c(C)c1N=O	mol25299	Cc1n[nH]c(C)c1N=O
5.92	AttenGpKa training set	1	0	C[n+]1cc[nH]c1/C=N\O	C[n+]1cc[n-]c1/C=N\O,C[n+]1cc[nH]c1/C=N\[O-]	mol25300	C[n+]1cc[nH]c1/C=N\O
10.96	AttenGpKa training set	0	-1	Cn1cc[nH+]c1/C=N\[O-],Cn1ccnc1/C=N\O	Cn1ccnc1/C=N\[O-]	mol25301	Cn1ccnc1/C=N\O
-1.33	AttenGpKa training set	1	0	CN1[NH2+]C=C(C#N)N1N,CN1NC=C(C#N)[NH+]1N,C[NH+]1NC=C(C#N)N1N,CN1NC=C(C#N)N1[NH3+]	CN1NC=C(C#N)N1N	mol25302	CN1NC=C(C#N)N1N
3.64	AttenGpKa training set	1	0	CCc1nn(CC)c[nH+]1,CCc1ncn(CC)[nH+]1	CCc1ncn(CC)n1	mol25303	CCc1ncn(CC)n1
3.27	AttenGpKa training set	0	-1	Cn1nccc1C(=O)O,Cn1[nH+]ccc1C(=O)[O-]	Cn1nccc1C(=O)[O-]	mol9371	Cn1nccc1C(=O)O
10.1	AttenGpKa training set	0	-1	Cc1c[nH]nc1[N+](=O)[O-]	Cc1c[n-]nc1[N+](=O)[O-]	mol25304	Cc1c[nH]nc1[N+](=O)[O-]
2.13	AttenGpKa training set	1	0	C[n+]1c[nH]cc1[N+](=O)[O-]	C[n+]1c[n-]cc1[N+](=O)[O-]	mol25305	C[n+]1c[nH]cc1[N+](=O)[O-]
-1.25	AttenGpKa training set	1	0	Cc1[nH+][nH]cc1[N+](=O)[O-]	Cc1n[nH]cc1[N+](=O)[O-]	mol6909	Cc1n[nH]cc1[N+](=O)[O-]
10.06	AttenGpKa training set	0	-1	Cc1n[nH]cc1[N+](=O)[O-]	Cc1n[n-]cc1[N+](=O)[O-]	mol6909	Cc1n[nH]cc1[N+](=O)[O-]
-4.58	AttenGpKa training set	1	0	Cn1ccc([N+](=O)[O-])[nH+]1	Cn1ccc([N+](=O)[O-])n1	mol25306	Cn1ccc([N+](=O)[O-])n1
3.26	AttenGpKa training set	1	0	N=C(N)Nc1n[nH+]n[nH]1,N=C(N)Nc1[nH]nn[nH+]1,NC(=[NH2+])Nc1nnn[nH]1,N=C(N)Nc1nn[nH+][nH]1	N=C(N)Nc1nnn[nH]1	mol4309	N=C(N)Nc1nnn[nH]1
0.855	AttenGpKa training set	2	1	Cn1nc([NH3+])c(CN)[nH+]1,Cn1nc(N)c(C[NH3+])[nH+]1,Cn1[nH+]c(N)c(CN)[nH+]1,Cn1nc(CN)c([NH3+])[nH+]1,Cn1nc([NH3+])c(C[NH3+])n1,Cn1nc(C[NH3+])c(N)[nH+]1	Cn1nc(N)c(C[NH3+])n1,Cn1nc([NH3+])c(CN)n1,Cn1nc(CN)c(N)[nH+]1,Cn1nc(N)c(CN)[nH+]1	mol25308	CN1N=C(N)C(CN)=N1
8.115	AttenGpKa training set	1	0	Cn1nc(N)c(C[NH3+])n1,Cn1nc([NH3+])c(CN)n1,Cn1nc(CN)c(N)[nH+]1,Cn1nc(N)c(CN)[nH+]1	Cn1nc(N)c(CN)n1	mol25308	CN1N=C(N)C(CN)=N1
9.57	AttenGpKa training set	1	0	C[NH+]=c1n(C)nnn1C,CN=c1n(C)n[nH+]n1C	CN=c1n(C)nnn1C	mol25309	CN=c1n(C)nnn1C
2.14	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1C	Cc1cc([O-])[n+](C)n1C	mol25310	Cc1cc(O)[n+](C)n1C
2.22	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1C	Cc1cc([O-])[n+](C)n1C	mol25310	Cc1cc(O)[n+](C)n1C
0.6	AttenGpKa training set	1	0	NC(=O)c1c[nH+]cs1	NC(=O)c1cncs1	mol4237	NC(=O)c1cncs1
4.23	AttenGpKa training set	0	-1	Nc1nn[nH]c1C(=O)O,[NH3+]c1nn[nH]c1C(=O)[O-],Nc1n[nH+][nH]c1C(=O)[O-],Nc1[nH+]n[nH]c1C(=O)[O-]	Nc1nn[nH]c1C(=O)[O-],Nc1nn[n-]c1C(=O)O	mol25311	Nc1nn[nH]c1C(=O)O
9.31	AttenGpKa training set	-1	-2	Nc1nn[nH]c1C(=O)[O-],Nc1nn[n-]c1C(=O)O	Nc1nn[n-]c1C(=O)[O-]	mol25311	Nc1nn[nH]c1C(=O)O
-1.29	AttenGpKa training set	1	0	C[n+]1c[nH]nc1[N+](=O)[O-]	C[n+]1c[n-]nc1[N+](=O)[O-]	mol25312	C[n+]1c[nH]nc1[N+](=O)[O-]
-3.51	AttenGpKa training set	1	0	Cn1cnc([N+](=O)[O-])[nH+]1,Cn1c[nH+]c([N+](=O)[O-])n1	Cn1cnc([N+](=O)[O-])n1	mol25313	Cn1cnc([N+](=O)[O-])n1
-2.89	AttenGpKa training set	1	0	Cc1n[nH]c([N+](=O)[O-])[nH+]1,Cc1nc([N+](=O)[O-])[nH][nH+]1	Cc1n[nH]c([N+](=O)[O-])n1	mol25314	Cc1n[nH]c([N+](=O)[O-])n1
6.67	AttenGpKa training set	0	-1	Cc1n[nH]c([N+](=O)[O-])n1	Cc1n[n-]c([N+](=O)[O-])n1	mol25314	Cc1n[nH]c([N+](=O)[O-])n1
-3.83	AttenGpKa training set	1	0	Cn1nc[nH+]c1[N+](=O)[O-],Cn1[nH+]cnc1[N+](=O)[O-]	Cn1ncnc1[N+](=O)[O-]	mol25315	Cn1ncnc1[N+](=O)[O-]
5.89	AttenGpKa training set	1	0	CCc1csc([NH3+])n1,CCc1csc(N)[nH+]1	CCc1csc(N)n1	mol25316	CCc1csc(N)n1
-0.79	AttenGpKa training set	2	1	CN1NC=C(C=O)[NH+]1[NH3+],CN1[NH2+]C=C(C=O)N1[NH3+],C[NH+]1[NH2+]C=C(C=O)N1N,C[NH+]1NC=C(C=O)N1[NH3+],CN1[NH2+]C=C(C=O)[NH+]1N,C[NH+]1NC=C(C=O)[NH+]1N	CN1NC=C(C=O)[NH+]1N,CN1[NH2+]C=C(C=O)N1N,CN1NC=C(C=O)N1[NH3+],C[NH+]1NC=C(C=O)N1N	mol25320	CN1NC=C(C=O)N1N
1.13	AttenGpKa training set	1	0	Cn1nnc(CO)c1[NH3+],Cn1[nH+]nc(CO)c1N,Cn1n[nH+]c(CO)c1N	Cn1nnc(CO)c1N	mol25321	Cn1nnc(CO)c1N
1.56	AttenGpKa training set	1	0	Cn1nc(N)c(CO)[nH+]1,Cn1nc([NH3+])c(CO)n1,Cn1nc(CO)c(N)[nH+]1	Cn1nc(N)c(CO)n1	mol25322	Cn1nc(N)c(CO)n1
-9.06	AttenGpKa training set	2	1	Cn1n[nH+]c([N+](=O)[O-])[nH+]1,Cn1[nH+]nc([N+](=O)[O-])[nH+]1,Cn1nc([N+](=O)[O-])[nH+][nH+]1	Cn1n[nH+]c([N+](=O)[O-])n1,Cn1nnc([N+](=O)[O-])[nH+]1,Cn1nc([N+](=O)[O-])n[nH+]1	mol25323	Cn1nnc([N+](=O)[O-])n1
3.63	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(O)n1,O=[N+]([O-])c1nc([O-])[nH][nH+]1	O=[N+]([O-])c1n[nH]c([O-])n1,O=[N+]([O-])c1n[n-]c(O)n1	mol25325	O=[N+]([O-])c1n[nH]c(O)n1
-4.8	AttenGpKa training set	2	1	Cn1c(O)[nH+][n+](C)c1O	Cn1c(O)[nH+][n+](C)c1[O-],Cn1c(O)n[n+](C)c1O	mol25326	Cn1c(O)n[n+](C)c1O
1.53	AttenGpKa training set	1	0	C[NH+]1NC=C(CO)N1N,CN1NC=C(CO)[NH+]1N,CN1NC=C(CO)N1[NH3+],CN1[NH2+]C=C(CO)N1N	CN1NC=C(CO)N1N	mol25327	CN1NC=C(CO)N1N
6.2	AttenGpKa training set	0	-1	N#Cc1nc(N)[nH]c1C#N	N#Cc1nc(N)[n-]c1C#N	mol25328	N#Cc1nc(N)[nH]c1C#N
1.6	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1
4.57	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1
2.4	AttenGpKa training set	0	-1	N#Cc1nc(F)[nH]c1C#N	N#Cc1nc(F)[n-]c1C#N	mol25329	N#Cc1nc(F)[nH]c1C#N
2.28	AttenGpKa training set	1	0	FC(F)(F)c1c[nH]c[nH+]1	FC(F)(F)c1c[nH]cn1	mol25330	FC(F)(F)c1c[nH]cn1
10.6	AttenGpKa training set	0	-1	FC(F)(F)c1c[nH]cn1	FC(F)(F)c1c[n-]cn1	mol25330	FC(F)(F)c1c[nH]cn1
5.16	AttenGpKa training set	0	-1	Clc1n[nH]c(Cl)n1	Clc1n[n-]c(Cl)n1	mol25331	Clc1n[nH]c(Cl)n1
-10.91	AttenGpKa training set	3	2	n1n[nH+]c(-c2n[nH+][nH+][nH]2)[nH]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)n[nH+]1,n1n[nH+]c(-c2[nH][nH+]n[nH+]2)[nH]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)n[nH+]1,n1nc(-c2[nH]n[nH+][nH+]2)[nH][nH+]1,n1n[nH]c(-c2[nH][nH+][nH+][nH+]2)n1,n1[nH]c(-c2n[nH+][nH+][nH]2)n[nH+]1,n1nc(-c2n[nH+][nH+][nH]2)[nH][nH+]1,n1nc(-c2[nH][nH+]n[nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH]n[nH+][nH+]2)[nH]1	n1nc(-c2nn[nH+][nH]2)[nH][nH+]1,n1n[nH]c(-c2[nH]n[nH+][nH+]2)n1,n1n[nH]c(-c2n[nH+][nH+][nH]2)n1,n1[nH]c(-c2nn[nH+][nH]2)n[nH+]1,n1n[nH+]c(-c2n[nH+]n[nH]2)[nH]1,n1n[nH+]c(-c2[nH]nn[nH+]2)[nH]1,n1[nH]c(-c2n[nH+]n[nH]2)n[nH+]1,n1n[nH]c(-c2[nH][nH+]n[nH+]2)n1,n1n[nH+]c(-c2nn[nH+][nH]2)[nH]1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
-5.47	AttenGpKa training set	4	3	n1[nH]c(-c2[nH][nH+][nH+][nH+]2)n[nH+]1,n1[nH]c(-c2n[nH+][nH+][nH]2)[nH+][nH+]1,n1nc(-c2[nH][nH+][nH+][nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH][nH+][nH+][nH+]2)[nH]1,n1[nH+][nH]c(-c2n[nH+][nH+][nH]2)[nH+]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)[nH+][nH+]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)[nH+][nH+]1,n1[nH+][nH+][nH]c1-c1n[nH+][nH+][nH]1,n1[nH+][nH]c(-c2[nH][nH+]n[nH+]2)[nH+]1	n1n[nH+]c(-c2n[nH+][nH+][nH]2)[nH]1,n1[nH]c(-c2[nH]n[nH+][nH+]2)n[nH+]1,n1n[nH+]c(-c2[nH][nH+]n[nH+]2)[nH]1,n1[nH]c(-c2[nH][nH+]n[nH+]2)n[nH+]1,n1nc(-c2[nH]n[nH+][nH+]2)[nH][nH+]1,n1n[nH]c(-c2[nH][nH+][nH+][nH+]2)n1,n1[nH]c(-c2n[nH+][nH+][nH]2)n[nH+]1,n1nc(-c2n[nH+][nH+][nH]2)[nH][nH+]1,n1nc(-c2[nH][nH+]n[nH+]2)[nH][nH+]1,n1n[nH+]c(-c2[nH]n[nH+][nH+]2)[nH]1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
1.41	AttenGpKa training set	0	-1	n1n[nH]c(-c2nnn[nH]2)n1	n1n[n-]c(-c2nnn[nH]2)n1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
4.25	AttenGpKa training set	-1	-2	n1n[n-]c(-c2nnn[nH]2)n1	n1n[n-]c(-c2nnn[n-]2)n1	mol25335	n1n[nH]c(-c2nnn[nH]2)n1
4.51	AttenGpKa training set	1	0	CCc1[nH][nH+]c(CC)c1C	CCc1n[nH]c(CC)c1C	mol6838	CCc1n[nH]c(CC)c1C
9.69	AttenGpKa training set	0	-1	C1CN[C@H](c2nnn[nH]2)C1	C1CN[C@H](c2nnn[n-]2)C1	mol25337	C1CN[C@H](c2nnn[nH]2)C1
2.25	AttenGpKa training set	1	0	C1CN[C@H](c2nn[nH+][nH]2)C1,C1CN[C@H](c2[nH]nn[nH+]2)C1,C1CN[C@H](c2n[nH+]n[nH]2)C1,C1C[NH2+][C@H](c2nnn[nH]2)C1	C1CN[C@H](c2nnn[nH]2)C1	mol25337	C1CN[C@H](c2nnn[nH]2)C1
3.9	AttenGpKa training set	0	-1	Cc1cc(C)n(C(=O)[O-])[nH+]1,Cc1cc(C)n(C(=O)O)n1	Cc1cc(C)n(C(=O)[O-])n1	mol25339	Cc1cc(C)n(C(=O)O)n1
3.51	AttenGpKa training set	1	0	CCOc1cc(C)[nH+]n1C	CCOc1cc(C)nn1C	mol6893	CCOc1cc(C)nn1C
2.05	AttenGpKa training set	1	0	CCOc1cc(C)n(C)[nH+]1	CCOc1cc(C)n(C)n1	mol6892	CCOc1cc(C)n(C)n1
10.09	AttenGpKa training set	0	-1	CCc1c[nH]nc1[N+](=O)[O-]	CCc1c[n-]nc1[N+](=O)[O-]	mol25340	CCc1c[nH]nc1[N+](=O)[O-]
-2.13	AttenGpKa training set	1	0	CCn1cc([N+](=O)[O-])c[nH+]1	CCn1cc([N+](=O)[O-])cn1	mol25341	CCn1cc([N+](=O)[O-])cn1
-2.32	AttenGpKa training set	1	0	CCn1[nH+]ccc1[N+](=O)[O-]	CCn1nccc1[N+](=O)[O-]	mol25342	CCn1nccc1[N+](=O)[O-]
-4.71	AttenGpKa training set	1	0	CCn1ccc([N+](=O)[O-])[nH+]1	CCn1ccc([N+](=O)[O-])n1	mol25343	CCn1ccc([N+](=O)[O-])n1
9.5	AttenGpKa training set	1	0	C[NH2+]Cc1sccc1C	CNCc1sccc1C	mol25344	CNCc1sccc1C
2.8	AttenGpKa training set	1	0	CC(C)c1c(O)[nH][nH+]c1N,CC(C)c1c([NH3+])n[nH]c1O,CC(C)c1c([O-])[nH][nH+]c1[NH3+]	CC(C)c1c([NH3+])n[nH]c1[O-],CC(C)c1c(N)n[nH]c1O,CC(C)c1c([O-])[nH][nH+]c1N	mol25346	CC(C)c1c(N)n[nH]c1O
2.05	AttenGpKa training set	1	0	Cc1c(C)n(C)[n+](C)c1O	Cc1c(C)n(C)[n+](C)c1[O-]	mol25347	Cc1c(C)n(C)[n+](C)c1O
4.31	AttenGpKa training set	0	-1	CCOC(=O)c1nnn[nH]1	CCOC(=O)c1nnn[n-]1	mol25348	CCOC(=O)c1nnn[nH]1
6.57	AttenGpKa training set	0	-1	CCc1n[nH]c([N+](=O)[O-])n1	CCc1n[n-]c([N+](=O)[O-])n1	mol25349	CCc1n[nH]c([N+](=O)[O-])n1
5.91	AttenGpKa training set	1	0	CCCc1csc([NH3+])n1,CCCc1csc(N)[nH+]1	CCCc1csc(N)n1	mol25350	CCCc1csc(N)n1
9.22	AttenGpKa training set	1	0	C[NH2+]Cc1csc(C)n1,CNCc1csc(C)[nH+]1	CNCc1csc(C)n1	mol25351	CNCc1csc(C)n1
2.2	AttenGpKa training set	0	-1	N#Cc1nc(C#N)c(C#N)[nH]1	N#Cc1nc(C#N)c(C#N)[n-]1	mol25354	N#Cc1nc(C#N)c(C#N)[nH]1
-0.9	AttenGpKa training set	1	0	COc1[nH]cc([N+](=O)[O-])[nH+]1	COc1nc([N+](=O)[O-])c[nH]1	mol25355	COc1nc([N+](=O)[O-])c[nH]1
6.06	AttenGpKa training set	0	-1	COc1nc([N+](=O)[O-])c[nH]1	COc1nc([N+](=O)[O-])c[n-]1	mol25355	COc1nc([N+](=O)[O-])c[nH]1
0.1	AttenGpKa training set	2	1	C[NH+]1NC=C(C(N)=O)[NH+]1N,CN1[NH2+]C=C(C(N)=O)[NH+]1N,C[NH+]1NC=C(C(N)=O)N1[NH3+],C[NH+]1[NH2+]C=C(C(N)=O)N1N,CN1NC=C(C(N)=O)[NH+]1[NH3+],CN1[NH2+]C=C(C(N)=O)N1[NH3+]	C[NH+]1NC=C(C(N)=O)N1N,CN1[NH2+]C=C(C(N)=O)N1N,CN1NC=C(C(N)=O)N1[NH3+],CN1NC=C(C(N)=O)[NH+]1N	mol25358	CN1NC=C(C(N)=O)N1N
0.29	AttenGpKa training set	1	0	C[NH+]1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)O)[NH+]1N,C[NH+]1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)O)N1N,C[NH+]1NC=C(C(=O)[O-])N1[NH3+],CN1NC=C(C(=O)[O-])[NH+]1[NH3+],C[NH+]1NC=C(C(=O)[O-])[NH+]1N,CN1[NH2+]C=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)O)N1[NH3+],CN1[NH2+]C=C(C(=O)[O-])N1[NH3+]	CN1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)[O-])N1[NH3+],C[NH+]1NC=C(C(=O)[O-])N1N	mol25360	CN1NC=C(C(=O)O)N1N
3.77	AttenGpKa training set	0	-1	CN1NC=C(C(=O)O)N1N,CN1[NH2+]C=C(C(=O)[O-])N1N,CN1NC=C(C(=O)[O-])[NH+]1N,CN1NC=C(C(=O)[O-])N1[NH3+],C[NH+]1NC=C(C(=O)[O-])N1N	CN1NC=C(C(=O)[O-])N1N	mol25360	CN1NC=C(C(=O)O)N1N
0.93	AttenGpKa training set	1	0	Nc1[nH+]c([N+](=O)[O-])cs1,[NH3+]c1nc([N+](=O)[O-])cs1	Nc1nc([N+](=O)[O-])cs1	mol25361	Nc1nc([N+](=O)[O-])cs1
7.9	AttenGpKa training set	0	-1	Brc1nc[nH]n1	Brc1nc[n-]n1	mol25362	Brc1nc[nH]n1
-3.62	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c(Cl)[nH]1	O=[N+]([O-])c1cnc(Cl)[nH]1	mol25363	O=[N+]([O-])c1cnc(Cl)[nH]1
5.86	AttenGpKa training set	0	-1	O=[N+]([O-])c1cnc(Cl)[nH]1	O=[N+]([O-])c1cnc(Cl)[n-]1	mol25363	O=[N+]([O-])c1cnc(Cl)[nH]1
4.3	AttenGpKa training set	1	0	CCc1[nH][nH+]c(C2CC2)c1C	CCc1[nH]nc(C2CC2)c1C	mol6833	CCc1[nH]nc(C2CC2)c1C
2.6	AttenGpKa training set	0	-1	N#Cc1nc(Cl)[nH]c1C#N	N#Cc1nc(Cl)[n-]c1C#N	mol25367	N#Cc1nc(Cl)[nH]c1C#N
4.27	AttenGpKa training set	1	0	Cc1[nH][nH+]c(C)c1C(C)(C)C	Cc1n[nH]c(C)c1C(C)(C)C	mol25368	Cc1n[nH]c(C)c1C(C)(C)C
7.09	AttenGpKa training set	1	0	COC(=O)Cn1cc[nH+]c1C	COC(=O)Cn1ccnc1C	mol25369	COC(=O)Cn1ccnc1C
-0.95	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(C)c1[N+](=O)[O-]	Cc1nn(C)c(C)c1[N+](=O)[O-]	mol25370	Cc1nn(C)c(C)c1[N+](=O)[O-]
2.5	AttenGpKa training set	1	0	Cc1[nH+]c(N)c([N+](=O)[O-])n1C,Cc1nc([NH3+])c([N+](=O)[O-])n1C	Cc1nc(N)c([N+](=O)[O-])n1C	mol25371	Cc1nc(N)c([N+](=O)[O-])n1C
0.33	AttenGpKa training set	1	0	Cc1[nH+]c([N+](=O)[O-])c(N)n1C,Cc1nc([N+](=O)[O-])c([NH3+])n1C	Cc1nc([N+](=O)[O-])c(N)n1C	mol25372	Cc1nc([N+](=O)[O-])c(N)n1C
6.52	AttenGpKa training set	0	-1	CCCc1n[nH]c([N+](=O)[O-])n1	CCCc1n[n-]c([N+](=O)[O-])n1	mol25373	CCCc1n[nH]c([N+](=O)[O-])n1
5.91	AttenGpKa training set	1	0	CCCCc1csc(N)[nH+]1,CCCCc1csc([NH3+])n1	CCCCc1csc(N)n1	mol25374	CCCCc1csc(N)n1
2.65	AttenGpKa training set	1	0	N#CSc1csc(N)[nH+]1,N#CSc1csc([NH3+])n1	N#CSc1csc(N)n1	mol25376	N#CSc1csc(N)n1
1.86	AttenGpKa training set	0	-1	O=C(O)c1[nH]n[nH+]c1C(=O)[O-],O=C([O-])c1[nH][nH+][nH+]c1C(=O)[O-],O=C(O)c1n[nH+][nH]c1C(=O)[O-],O=C(O)c1nn[nH]c1C(=O)O,O=C([O-])c1n[nH+][nH]c1C(=O)O,O=C([O-])c1[nH]n[nH+]c1C(=O)O	O=C([O-])c1[nH]n[nH+]c1C(=O)[O-],O=C(O)c1nn[n-]c1C(=O)O,O=C([O-])c1nn[nH]c1C(=O)O,O=C([O-])c1n[nH+][nH]c1C(=O)[O-],O=C(O)c1nn[nH]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
5.9	AttenGpKa training set	-2	-3	O=C([O-])c1nn[nH]c1C(=O)[O-],O=C([O-])c1nn[n-]c1C(=O)O,O=C(O)c1nn[n-]c1C(=O)[O-]	O=C([O-])c1nn[n-]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
9.3	AttenGpKa training set	-2	-3	O=C([O-])c1nn[nH]c1C(=O)[O-],O=C([O-])c1nn[n-]c1C(=O)O,O=C(O)c1nn[n-]c1C(=O)[O-]	O=C([O-])c1nn[n-]c1C(=O)[O-]	mol25377	O=C(O)c1nn[nH]c1C(=O)O
-1.03	AttenGpKa training set	1	0	COc1[nH+]cc([N+](=O)[O-])n1C	COc1ncc([N+](=O)[O-])n1C	mol25378	COc1ncc([N+](=O)[O-])n1C
-0.44	AttenGpKa training set	1	0	COc1[nH+]c([N+](=O)[O-])cn1C	COc1nc([N+](=O)[O-])cn1C	mol25379	COc1nc([N+](=O)[O-])cn1C
3.14	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])[nH]n1	O=[N+]([O-])c1cc([N+](=O)[O-])[n-]n1	mol25381	O=[N+]([O-])c1cc([N+](=O)[O-])[nH]n1
5.48	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]nc1[N+](=O)[O-]	O=[N+]([O-])c1c[n-]nc1[N+](=O)[O-]	mol25382	O=[N+]([O-])c1c[nH]nc1[N+](=O)[O-]
6.03	AttenGpKa training set	-1	-2	O=C([O-])c1nc([N+](=O)[O-])n[nH]1,O=C(O)c1nc([N+](=O)[O-])n[n-]1	O=C([O-])c1nc([N+](=O)[O-])n[n-]1	mol25383	O=C(O)c1nc([N+](=O)[O-])n[nH]1
7.19	AttenGpKa training set	1	0	c1ccc(Cc2[nH]cc[nH+]2)cc1	c1ccc(Cc2ncc[nH]2)cc1	mol25386	c1ccc(Cc2ncc[nH]2)cc1
5.78	AttenGpKa training set	1	0	C[n+]1c[nH]c(-c2ccccc2)c1	C[n+]1c[n-]c(-c2ccccc2)c1	mol25387	C[n+]1c[nH]c(-c2ccccc2)c1
1.4	AttenGpKa training set	1	0	Cn1cc(-c2ccccc2)c[nH+]1	Cn1cc(-c2ccccc2)cn1	mol25388	Cn1cc(-c2ccccc2)cn1
-0.63	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c([N+](=O)[O-])n1	O=[N+]([O-])c1n[n-]c([N+](=O)[O-])n1	mol25389	O=[N+]([O-])c1n[nH]c([N+](=O)[O-])n1
3.09	AttenGpKa training set	1	0	Nc1cc[nH+]n1-c1ccccc1,[NH3+]c1ccnn1-c1ccccc1	Nc1ccnn1-c1ccccc1	mol6798	Nc1ccnn1-c1ccccc1
-3.71	AttenGpKa training set	1	0	Cn1nc(-c2ccccc2)c[nH+]1,Cn1ncc(-c2ccccc2)[nH+]1	Cn1ncc(-c2ccccc2)n1	mol25390	Cn1ncc(-c2ccccc2)n1
0.05	AttenGpKa training set	1	0	Cn1cc(-c2ccccc2)[nH+]n1,Cn1cc(-c2ccccc2)n[nH+]1	Cn1cc(-c2ccccc2)nn1	mol25391	Cn1cc(-c2ccccc2)nn1
5.18	AttenGpKa training set	1	0	C[n+]1c[nH]cc1Br	C[n+]1c[n-]cc1Br	mol25392	C[n+]1c[nH]cc1Br
5.23	AttenGpKa training set	1	0	Oc1cccc(-n2cc[nH+]c2)c1	Oc1cccc(-n2ccnc2)c1,[O-]c1cccc(-n2cc[nH+]c2)c1	mol25393	Oc1cccc(-n2ccnc2)c1
9.0	AttenGpKa training set	0	-1	Oc1cnn(-c2ccccc2)c1,[O-]c1c[nH+]n(-c2ccccc2)c1	[O-]c1cnn(-c2ccccc2)c1	mol25394	Oc1cnn(-c2ccccc2)c1
6.55	AttenGpKa training set	0	-1	Oc1ccnn1-c1ccccc1,[O-]c1cc[nH+]n1-c1ccccc1	[O-]c1ccnn1-c1ccccc1	mol25395	Oc1ccnn1-c1ccccc1
-1.96	AttenGpKa training set	1	0	Cc1[nH+]nnn1-c1ccccc1,Cc1nn[nH+]n1-c1ccccc1,Cc1n[nH+]nn1-c1ccccc1	Cc1nnnn1-c1ccccc1	mol25396	Cc1nnnn1-c1ccccc1
2.27	AttenGpKa training set	1	0	Nc1cn[nH+]n1-c1ccccc1,Nc1c[nH+]nn1-c1ccccc1,[NH3+]c1cnnn1-c1ccccc1	Nc1cnnn1-c1ccccc1	mol25397	Nc1cnnn1-c1ccccc1
-1.65	AttenGpKa training set	1	0	Cn1cc(Br)[nH+]n1,Cn1cc(Br)n[nH+]1	Cn1cc(Br)nn1	mol7648	Cn1cc(Br)nn1
-3.49	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1Cl	Cn1cc([N+](=O)[O-])nc1Cl	mol25399	Cn1cc([N+](=O)[O-])nc1Cl
-1.42	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1Cl	Cn1c([N+](=O)[O-])cnc1Cl	mol25400	Cn1c([N+](=O)[O-])cnc1Cl
3.2	AttenGpKa training set	1	0	Cc1[nH+]csc1CCCl	Cc1ncsc1CCCl	mol25401	Cc1ncsc1CCCl
8.1	AttenGpKa training set	0	-1	CSc1n[nH]c(SC)n1	CSc1n[n-]c(SC)n1	mol25402	CSc1n[nH]c(SC)n1
3.49	AttenGpKa training set	0	-1	c1ccc(Oc2nnn[nH]2)cc1	c1ccc(Oc2nnn[n-]2)cc1	mol25403	c1ccc(Oc2nnn[nH]2)cc1
4.99	AttenGpKa training set	2	1	OC(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1
6.89	AttenGpKa training set	1	0	O[C@H](c1c[nH]cn1)c1c[nH+]c[nH]1,O[C@@H](c1cnc[nH]1)c1c[nH]c[nH+]1	O[C@H](c1c[nH]cn1)c1cnc[nH]1	mol25405	OC(c1c[nH]cn1)c1cnc[nH]1
7.7	AttenGpKa training set	1	0	Nc1c[nH+]cn1C1CCCCC1,[NH3+]c1cncn1C1CCCCC1	Nc1cncn1C1CCCCC1	mol25407	Nc1cncn1C1CCCCC1
9.18	AttenGpKa training set	0	-1	Cc1[nH]nc(C(C)(C)C)c1N=O	Cc1[n-]nc(C(C)(C)C)c1N=O	mol25409	Cc1[nH]nc(C(C)(C)C)c1N=O
3.01	AttenGpKa training set	0	-1	""	""	mol25411	Cn1nc(N=[N+]=[N-])nc1C(=O)O
7.42	AttenGpKa training set	1	0	COC(=O)Cn1c[nH+]c(C)c1C	COC(=O)Cn1cnc(C)c1C	mol25412	COC(=O)Cn1cnc(C)c1C
-1.82	AttenGpKa training set	1	0	Cc1[nH+]oc(C)c1[C@H](C)C(=O)O	Cc1noc(C)c1[C@H](C)C(=O)O,Cc1[nH+]oc(C)c1[C@H](C)C(=O)[O-]	mol25413	Cc1noc(C)c1C(C)C(=O)O
10.35	AttenGpKa training set	0	-1	CC(C)(C)c1cc([N+](=O)[O-])[nH]n1	CC(C)(C)c1cc([N+](=O)[O-])[n-]n1	mol25414	CC(C)(C)c1cc([N+](=O)[O-])[nH]n1
10.27	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]cc1[N+](=O)[O-]	CC(C)(C)c1n[n-]cc1[N+](=O)[O-]	mol25415	CC(C)(C)c1n[nH]cc1[N+](=O)[O-]
2.19	AttenGpKa training set	2	1	CC(=O)NCc1c(N)[nH+][nH+]n1C,CC(=O)NCc1c([NH3+])[nH+]nn1C,CC(=O)NCc1c([NH3+])n[nH+]n1C	CC(=O)NCc1c([NH3+])nnn1C,CC(=O)NCc1c(N)[nH+]nn1C,CC(=O)NCc1c(N)n[nH+]n1C	mol25417	CC(=O)NCc1c(N)nnn1C
7.7	AttenGpKa training set	0	-1	COC(=O)c1cc([N+](=O)[O-])c[nH]1	COC(=O)c1cc([N+](=O)[O-])c[n-]1	mol25418	COC(=O)c1cc([N+](=O)[O-])c[nH]1
7.48	AttenGpKa training set	0	-1	COC(=O)c1ccc([N+](=O)[O-])[nH]1	COC(=O)c1ccc([N+](=O)[O-])[n-]1	mol25419	COC(=O)c1ccc([N+](=O)[O-])[nH]1
2.65	AttenGpKa training set	1	0	COc1[nH+]c(C)n(C)c1[N+](=O)[O-]	COc1nc(C)n(C)c1[N+](=O)[O-]	mol25420	COc1nc(C)n(C)c1[N+](=O)[O-]
-3.45	AttenGpKa training set	1	0	Cc1[nH]c([N+](=O)[O-])c([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1	mol25425	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1
4.14	AttenGpKa training set	0	-1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[n-]1	mol25425	Cc1nc([N+](=O)[O-])c([N+](=O)[O-])[nH]1
6.35	AttenGpKa training set	0	-1	Cc1n[nH]c([N+](=O)[O-])c1[N+](=O)[O-]	Cc1n[n-]c([N+](=O)[O-])c1[N+](=O)[O-]	mol25426	Cc1n[nH]c([N+](=O)[O-])c1[N+](=O)[O-]
3.52	AttenGpKa training set	0	-1	COC(=O)c1nc([N+](=O)[O-])n[nH]1	COC(=O)c1nc([N+](=O)[O-])n[n-]1	mol25427	COC(=O)c1nc([N+](=O)[O-])n[nH]1
-7.47	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1[N+](=O)[O-]	Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]	mol6683	Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
2.2	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccccc2)[nH+]1	Cc1cc(C)n(-c2ccccc2)n1	mol25431	Cc1cc(C)n(-c2ccccc2)n1
1.22	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)O	N[C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(F)n1)C(=O)O,[NH3+][C@@H](Cc1c[nH]c(F)[nH+]1)C(=O)[O-]	mol25432	N[C@@H](Cc1c[nH]c(F)n1)C(=O)O
10.55	AttenGpKa training set	-1	-2	N[C@@H](Cc1c[nH]c(F)n1)C(=O)[O-],N[C@@H](Cc1c[n-]c(F)n1)C(=O)O	N[C@@H](Cc1c[n-]c(F)n1)C(=O)[O-]	mol25432	N[C@@H](Cc1c[nH]c(F)n1)C(=O)O
3.3	AttenGpKa training set	1	0	Cc1cccc(-n2nccc2[NH3+])c1,Cc1cccc(-n2[nH+]ccc2N)c1	Cc1cccc(-n2nccc2N)c1	mol25433	Cc1cccc(-n2nccc2N)c1
2.76	AttenGpKa training set	1	0	Cc1cccc(-n2ccc(N)[nH+]2)c1,Cc1cccc(-n2ccc([NH3+])n2)c1	Cc1cccc(-n2ccc(N)n2)c1	mol25434	Cc1cccc(-n2ccc(N)n2)c1
4.61	AttenGpKa training set	1	0	Cc1cccc(-n2cc([NH3+])cn2)c1,Cc1cccc(-n2cc(N)c[nH+]2)c1	Cc1cccc(-n2cc(N)cn2)c1	mol25435	Cc1cccc(-n2cc(N)cn2)c1
4.68	AttenGpKa training set	1	0	Cc1ccc(-n2cc([NH3+])cn2)cc1,Cc1ccc(-n2cc(N)c[nH+]2)cc1	Cc1ccc(-n2cc(N)cn2)cc1	mol25436	Cc1ccc(-n2cc(N)cn2)cc1
3.38	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]ccc2N)cc1,Cc1ccc(-n2nccc2[NH3+])cc1	Cc1ccc(-n2nccc2N)cc1	mol25437	Cc1ccc(-n2nccc2N)cc1
2.69	AttenGpKa training set	1	0	Cc1ccc(-n2ccc(N)[nH+]2)cc1,Cc1ccc(-n2ccc([NH3+])n2)cc1	Cc1ccc(-n2ccc(N)n2)cc1	mol25438	Cc1ccc(-n2ccc(N)n2)cc1
1.373333333	AttenGpKa training set	1	0	Cc1cc(O)n(-c2ccccc2)[nH+]1	Cc1cc(O)n(-c2ccccc2)n1,Cc1cc([O-])n(-c2ccccc2)[nH+]1	mol13774	Cc1cc(O)n(-c2ccccc2)n1
7.156666667	AttenGpKa training set	0	-1	Cc1cc(O)n(-c2ccccc2)n1,Cc1cc([O-])n(-c2ccccc2)[nH+]1	Cc1cc([O-])n(-c2ccccc2)n1	mol13774	Cc1cc(O)n(-c2ccccc2)n1
-2.11	AttenGpKa training set	2	1	Cc1ccc(-n2n[nH+][nH+]c2C)cc1,Cc1ccc(-n2[nH+]n[nH+]c2C)cc1,Cc1ccc(-n2[nH+][nH+]nc2C)cc1	Cc1ccc(-n2nn[nH+]c2C)cc1,Cc1ccc(-n2n[nH+]nc2C)cc1,Cc1ccc(-n2[nH+]nnc2C)cc1	mol25440	Cc1ccc(-n2nnnc2C)cc1
1.2	AttenGpKa training set	2	1	[NH3+]c1cc(O)n(-c2ccccc2)[nH+]1	Nc1cc(O)n(-c2ccccc2)[nH+]1,[NH3+]c1cc([O-])n(-c2ccccc2)[nH+]1,[NH3+]c1cc(O)n(-c2ccccc2)n1	mol25441	Nc1cc(O)n(-c2ccccc2)n1
6.43	AttenGpKa training set	1	0	NCc1nc(-c2ccccc2)[nH+]o1,NCc1[nH+]c(-c2ccccc2)no1,[NH3+]Cc1nc(-c2ccccc2)no1	NCc1nc(-c2ccccc2)no1	mol25442	NCc1nc(-c2ccccc2)no1
6.0	AttenGpKa training set	1	0	NCc1nn[nH+]n1-c1ccccc1,NCc1[nH+]nnn1-c1ccccc1,NCc1n[nH+]nn1-c1ccccc1,[NH3+]Cc1nnnn1-c1ccccc1	NCc1nnnn1-c1ccccc1	mol25443	NCc1nnnn1-c1ccccc1
4.78	AttenGpKa training set	1	0	[NH3+]c1nc(-c2ccccc2)cs1,Nc1[nH+]c(-c2ccccc2)cs1	Nc1nc(-c2ccccc2)cs1	mol25444	Nc1nc(-c2ccccc2)cs1
6.45	AttenGpKa training set	1	0	Oc1ccc(-c2c[nH]c[nH+]2)c(O)c1	Oc1ccc(-c2c[nH]cn2)c(O)c1,[O-]c1ccc(-c2c[nH]c[nH+]2)c(O)c1,[O-]c1cc(O)ccc1-c1c[nH]c[nH+]1	mol25445	Oc1ccc(-c2c[nH]cn2)c(O)c1
3.3	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)c1[nH+][nH]cc12	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12	mol25446	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12
3.54	AttenGpKa training set	1	0	[NH3+]c1nc(Br)cs1,Nc1[nH+]c(Br)cs1	Nc1nc(Br)cs1	mol25447	Nc1nc(Br)cs1
-1.38	AttenGpKa training set	1	0	Clc1c[nH+]n(-c2ccccc2)c1	Clc1cnn(-c2ccccc2)c1	mol6828	Clc1cnn(-c2ccccc2)c1
15.13	AttenGpKa training set	0	-1	CC(C)(C)c1cc(C(C)(C)C)[nH]n1	CC(C)(C)c1cc(C(C)(C)C)[n-]n1	mol25449	CC(C)(C)c1cc(C(C)(C)C)[nH]n1
3.94	AttenGpKa training set	1	0	CC(C)(C)c1cc(C(C)(C)C)[nH+][nH]1	CC(C)(C)c1cc(C(C)(C)C)[nH]n1	mol25449	CC(C)(C)c1cc(C(C)(C)C)[nH]n1
4.42	AttenGpKa training set	2	1	C[NH+](C)/[NH+]=N/c1[nH]cnc1C(N)=O,C[NH+](C)/N=[NH+]/c1[nH]cnc1C(N)=O,C[NH+](C)/N=N/c1[nH]c[nH+]c1C(N)=O,CN(C)/[NH+]=[NH+]/c1[nH]cnc1C(N)=O,CN(C)/N=[NH+]/c1[nH]c[nH+]c1C(N)=O,CN(C)/[NH+]=N/c1[nH]c[nH+]c1C(N)=O	C[NH+](C)/N=N/c1[nH]cnc1C(N)=O,CN(C)/N=N/c1[nH]c[nH+]c1C(N)=O,CN(C)/N=[NH+]/c1[nH]cnc1C(N)=O	mol25453	CN(C)/N=N/c1[nH]cnc1C(N)=O
10.92	AttenGpKa training set	0	-1	Cc1[nH]nc(C(C)(C)C)c1[N+](=O)[O-]	Cc1[n-]nc(C(C)(C)C)c1[N+](=O)[O-]	mol25455	Cc1[nH]nc(C(C)(C)C)c1[N+](=O)[O-]
6.62	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
6.83	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
3.25	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)O,[NH3+]c1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)O)[nH+]cn1CC(=O)[O-],[NH3+]c1c(C(=O)O)ncn1CC(=O)[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1CC(=O)[O-]	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
2.6	AttenGpKa training set	1	0	CCOc1[nH+]c(C)n(C)c1[N+](=O)[O-]	CCOc1nc(C)n(C)c1[N+](=O)[O-]	mol25457	CCOc1nc(C)n(C)c1[N+](=O)[O-]
3.8	AttenGpKa training set	0	-1	CCc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]	CCc1c([N+](=O)[O-])n[n-]c1[N+](=O)[O-]	mol25458	CCc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
4.0	AttenGpKa training set	1	0	N#Cc1nn(-c2ccncc2)[nH+]c1N,N#Cc1nn(-c2cc[nH+]cc2)nc1N,N#Cc1[nH+]n(-c2ccncc2)nc1N,N#Cc1nn(-c2ccncc2)nc1[NH3+]	N#Cc1nn(-c2ccncc2)nc1N	mol25459	N#Cc1nn(-c2ccncc2)nc1N
4.4	AttenGpKa training set	0	-1	O=C(O)c1cnn(-c2ccccc2)c1,O=C([O-])c1c[nH+]n(-c2ccccc2)c1	O=C([O-])c1cnn(-c2ccccc2)c1	mol11297	O=C(O)c1cnn(-c2ccccc2)c1
0.3	AttenGpKa training set	1	0	Cc1[nH+]c([N+](=O)[O-])cn1CCCl	Cc1nc([N+](=O)[O-])cn1CCCl	mol25462	Cc1nc([N+](=O)[O-])cn1CCCl
2.39	AttenGpKa training set	1	0	Cc1[nH+]cc([N+](=O)[O-])n1CCCl	Cc1ncc([N+](=O)[O-])n1CCCl	mol25463	Cc1ncc([N+](=O)[O-])n1CCCl
8.75	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)n[nH]1	O=[N+]([O-])c1cc(-c2ccccc2)n[n-]1	mol25464	O=[N+]([O-])c1cc(-c2ccccc2)n[nH]1
9.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1c[nH]nc1-c1ccccc1	O=[N+]([O-])c1c[n-]nc1-c1ccccc1	mol25465	O=[N+]([O-])c1c[nH]nc1-c1ccccc1
9.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]cc1-c1ccccc1	O=[N+]([O-])c1n[n-]cc1-c1ccccc1	mol25466	O=[N+]([O-])c1n[nH]cc1-c1ccccc1
-0.64	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-n2ccc[nH+]2)cc1	O=[N+]([O-])c1ccc(-n2cccn2)cc1	mol6919	O=[N+]([O-])c1ccc(-n2cccn2)cc1
4.73	AttenGpKa training set	1	0	COc1ccc(-n2cc([NH3+])cn2)cc1,COc1ccc(-n2cc(N)c[nH+]2)cc1	COc1ccc(-n2cc(N)cn2)cc1	mol25467	COc1ccc(-n2cc(N)cn2)cc1
3.42	AttenGpKa training set	1	0	COc1ccc(-n2[nH+]ccc2N)cc1,COc1ccc(-n2nccc2[NH3+])cc1	COc1ccc(-n2nccc2N)cc1	mol25468	COc1ccc(-n2nccc2N)cc1
3.09	AttenGpKa training set	1	0	COc1cccc(-n2[nH+]ccc2N)c1,COc1cccc(-n2nccc2[NH3+])c1	COc1cccc(-n2nccc2N)c1	mol25469	COc1cccc(-n2nccc2N)c1
2.55	AttenGpKa training set	1	0	COc1cccc(-n2ccc([NH3+])n2)c1,COc1cccc(-n2ccc(N)[nH+]2)c1	COc1cccc(-n2ccc(N)n2)c1	mol25470	COc1cccc(-n2ccc(N)n2)c1
2.82	AttenGpKa training set	1	0	COc1ccc(-n2ccc(N)[nH+]2)cc1,COc1ccc(-n2ccc([NH3+])n2)cc1	COc1ccc(-n2ccc(N)n2)cc1	mol25471	COc1ccc(-n2ccc(N)n2)cc1
4.56	AttenGpKa training set	1	0	COc1cccc(-n2cc([NH3+])cn2)c1,COc1cccc(-n2cc(N)c[nH+]2)c1	COc1cccc(-n2cc(N)cn2)c1	mol25472	COc1cccc(-n2cc(N)cn2)c1
1.66	AttenGpKa training set	1	0	Cc1cc(O)[n+](C)n1-c1ccccc1	Cc1cc([O-])[n+](C)n1-c1ccccc1	mol25473	Cc1cc(O)[n+](C)n1-c1ccccc1
1.39	AttenGpKa training set	1	0	Cc1cc(O)n(-c2ccccc2)[n+]1C	Cc1cc([O-])n(-c2ccccc2)[n+]1C	mol25474	Cc1cc(O)n(-c2ccccc2)[n+]1C
5.59	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc(-c2ccccc2)n[nH]1	O=[N+]([O-])c1nc(-c2ccccc2)n[n-]1	mol25475	O=[N+]([O-])c1nc(-c2ccccc2)n[nH]1
-2.19	AttenGpKa training set	2	1	COc1ccc(-n2[nH+]n[nH+]c2C)cc1,COc1ccc(-n2n[nH+][nH+]c2C)cc1,COc1ccc(-n2[nH+][nH+]nc2C)cc1	COc1ccc(-n2nn[nH+]c2C)cc1,COc1ccc(-n2[nH+]nnc2C)cc1,COc1ccc(-n2n[nH+]nc2C)cc1	mol25477	COc1ccc(-n2nnnc2C)cc1
-3.4	AttenGpKa training set	2	1	COc1[nH+]c(O)n(-c2ccccc2)[nH+]1	COc1nc(O)n(-c2ccccc2)[nH+]1,COc1nn(-c2ccccc2)c(O)[nH+]1	mol25478	COc1nc(O)n(-c2ccccc2)n1
6.93	AttenGpKa training set	0	-1	COc1nc(O)n(-c2ccccc2)n1,COc1nc([O-])n(-c2ccccc2)[nH+]1	COc1nc([O-])n(-c2ccccc2)n1	mol25478	COc1nc(O)n(-c2ccccc2)n1
-4.2	AttenGpKa training set	2	1	C[n+]1c(O)[nH+]n(-c2ccccc2)c1O	C[n+]1c(O)nn(-c2ccccc2)c1O,C[n+]1c(O)[nH+]n(-c2ccccc2)c1[O-]	mol25479	C[n+]1c(O)nn(-c2ccccc2)c1O
6.97	AttenGpKa training set	0	-1	Cn1c(=O)nc(O)n1-c1ccccc1	Cn1c(=O)nc([O-])n1-c1ccccc1	mol25482	Cn1c(=O)nc(O)n1-c1ccccc1
2.92	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1ccc(Cl)cc1,Nc1cc[nH+]n1-c1ccc(Cl)cc1	Nc1ccnn1-c1ccc(Cl)cc1	mol25484	Nc1ccnn1-c1ccc(Cl)cc1
2.79	AttenGpKa training set	1	0	Nc1cc[nH+]n1-c1cccc(Cl)c1,[NH3+]c1ccnn1-c1cccc(Cl)c1	Nc1ccnn1-c1cccc(Cl)c1	mol25485	Nc1ccnn1-c1cccc(Cl)c1
2.52	AttenGpKa training set	1	0	[NH3+]c1ccn(-c2ccc(Cl)cc2)n1,Nc1ccn(-c2ccc(Cl)cc2)[nH+]1	Nc1ccn(-c2ccc(Cl)cc2)n1	mol25486	Nc1ccn(-c2ccc(Cl)cc2)n1
4.49	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2ccc(Cl)cc2)c1,[NH3+]c1cnn(-c2ccc(Cl)cc2)c1	Nc1cnn(-c2ccc(Cl)cc2)c1	mol25487	Nc1cnn(-c2ccc(Cl)cc2)c1
2.44	AttenGpKa training set	1	0	Nc1ccn(-c2cccc(Cl)c2)[nH+]1,[NH3+]c1ccn(-c2cccc(Cl)c2)n1	Nc1ccn(-c2cccc(Cl)c2)n1	mol25488	Nc1ccn(-c2cccc(Cl)c2)n1
4.43	AttenGpKa training set	1	0	[NH3+]c1cnn(-c2cccc(Cl)c2)c1,Nc1c[nH+]n(-c2cccc(Cl)c2)c1	Nc1cnn(-c2cccc(Cl)c2)c1	mol25489	Nc1cnn(-c2cccc(Cl)c2)c1
-2.17	AttenGpKa training set	1	0	Cc1n[nH+]nn1-c1ccc(Cl)cc1,Cc1nn[nH+]n1-c1ccc(Cl)cc1,Cc1[nH+]nnn1-c1ccc(Cl)cc1	Cc1nnnn1-c1ccc(Cl)cc1	mol25490	Cc1nnnn1-c1ccc(Cl)cc1
-2.49	AttenGpKa training set	2	1	Cc1[nH+][nH+]nn1-c1cccc(Cl)c1,Cc1[nH+]n[nH+]n1-c1cccc(Cl)c1,Cc1n[nH+][nH+]n1-c1cccc(Cl)c1	Cc1[nH+]nnn1-c1cccc(Cl)c1,Cc1nn[nH+]n1-c1cccc(Cl)c1,Cc1n[nH+]nn1-c1cccc(Cl)c1	mol25491	Cc1nnnn1-c1cccc(Cl)c1
4.23	AttenGpKa training set	1	0	Cc1c(C(C)(C)C)[nH][nH+]c1C(C)(C)C	Cc1c(C(C)(C)C)n[nH]c1C(C)(C)C	mol25492	Cc1c(C(C)(C)C)n[nH]c1C(C)(C)C
8.01	AttenGpKa training set	0	-1	Ic1nc[nH]n1	Ic1nc[n-]n1	mol25493	Ic1nc[nH]n1
2.7	AttenGpKa training set	0	-1	N#Cc1nc(Br)[nH]c1C#N	N#Cc1nc(Br)[n-]c1C#N	mol25496	N#Cc1nc(Br)[nH]c1C#N
11.05	AttenGpKa training set	0	-1	Cc1cc(NC(=O)[C@@H]2CCOC2)no1	Cc1cc([N-]C(=O)[C@@H]2CCOC2)no1	mol25497	Cc1cc(NC(=O)C2CCOC2)no1
4.26	AttenGpKa training set	1	0	Cn1cc[n+](CCCCCC(=O)O)c1	Cn1cc[n+](CCCCCC(=O)[O-])c1	mol25498	Cn1cc[n+](CCCCCC(=O)O)c1
2.34	AttenGpKa training set	1	0	CCOc1cc(C)[nH+]n1-c1ccccc1	CCOc1cc(C)nn1-c1ccccc1	mol6895	CCOc1cc(C)nn1-c1ccccc1
-0.16	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1	mol6914	Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1
4.41	AttenGpKa training set	1	0	Cc1c(N)c(O)[n+](-c2ccccc2)n1C,Cc1c([NH3+])c([O-])[n+](-c2ccccc2)n1C	Cc1c(N)c([O-])[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C
-1.45	AttenGpKa training set	2	1	Cc1c([NH3+])c(O)[n+](-c2ccccc2)n1C,Cc1c(N)c([OH2+])[n+](-c2ccccc2)n1C	Cc1c(N)c(O)[n+](-c2ccccc2)n1C,Cc1c([NH3+])c([O-])[n+](-c2ccccc2)n1C	mol25501	Cc1c(N)c(O)[n+](-c2ccccc2)n1C
1.24	AttenGpKa training set	1	0	Cc1c(O)n(-c2ccccc2)[n+](C)c1C	[CH2-][n+]1c(C)c(C)c(O)n1-c1ccccc1,Cc1c([O-])n(-c2ccccc2)[n+](C)c1C	mol25502	Cc1c(O)n(-c2ccccc2)[n+](C)c1C
2.11	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1ccc([N+](=O)[O-])cc1,Nc1cc[nH+]n1-c1ccc([N+](=O)[O-])cc1	Nc1ccnn1-c1ccc([N+](=O)[O-])cc1	mol25503	Nc1ccnn1-c1ccc([N+](=O)[O-])cc1
2.34	AttenGpKa training set	1	0	[NH3+]c1ccnn1-c1cccc([N+](=O)[O-])c1,Nc1cc[nH+]n1-c1cccc([N+](=O)[O-])c1	Nc1ccnn1-c1cccc([N+](=O)[O-])c1	mol25504	Nc1ccnn1-c1cccc([N+](=O)[O-])c1
4.21	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2cccc([N+](=O)[O-])c2)c1,[NH3+]c1cnn(-c2cccc([N+](=O)[O-])c2)c1	Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1	mol25506	Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1
1.93	AttenGpKa training set	1	0	[NH3+]c1ccn(-c2ccc([N+](=O)[O-])cc2)n1,Nc1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1	Nc1ccn(-c2ccc([N+](=O)[O-])cc2)n1	mol25507	Nc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
4.05	AttenGpKa training set	1	0	Nc1c[nH+]n(-c2ccc([N+](=O)[O-])cc2)c1,[NH3+]c1cnn(-c2ccc([N+](=O)[O-])cc2)c1	Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1	mol25508	Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1
2.17	AttenGpKa training set	1	0	Nc1ccn(-c2cccc([N+](=O)[O-])c2)[nH+]1,[NH3+]c1ccn(-c2cccc([N+](=O)[O-])c2)n1	Nc1ccn(-c2cccc([N+](=O)[O-])c2)n1	mol25509	Nc1ccn(-c2cccc([N+](=O)[O-])c2)n1
9.16	AttenGpKa training set	1	0	NCCc1[nH+]c(-c2ccccc2)cs1,[NH3+]CCc1nc(-c2ccccc2)cs1	NCCc1nc(-c2ccccc2)cs1	mol25510	NCCc1nc(-c2ccccc2)cs1
1.15	AttenGpKa training set	1	0	Nc1c(CO)[nH+]nn1Cc1ccccc1,[NH3+]c1c(CO)nnn1Cc1ccccc1,Nc1c(C[OH2+])nnn1Cc1ccccc1,Nc1c(CO)n[nH+]n1Cc1ccccc1	Nc1c(CO)nnn1Cc1ccccc1	mol25511	Nc1c(CO)nnn1Cc1ccccc1
-3.03	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1Br	Cn1cc([N+](=O)[O-])nc1Br	mol6649	Cn1cc([N+](=O)[O-])nc1Br
-1.75	AttenGpKa training set	1	0	Cn1c[nH+]c([N+](=O)[O-])c1Br	Cn1cnc([N+](=O)[O-])c1Br	mol6651	Cn1cnc([N+](=O)[O-])c1Br
-0.55	AttenGpKa training set	1	0	Cc1[nH]c(Br)c([N+](=O)[O-])[nH+]1	Cc1nc([N+](=O)[O-])c(Br)[nH]1	mol25512	Cc1nc([N+](=O)[O-])c(Br)[nH]1
-2.82	AttenGpKa training set	2	1	Cc1[nH+]n[nH+]n1-c1ccc([N+](=O)[O-])cc1,Cc1[nH+][nH+]nn1-c1ccc([N+](=O)[O-])cc1,Cc1n[nH+][nH+]n1-c1ccc([N+](=O)[O-])cc1	Cc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1,Cc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1,Cc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1	mol25514	Cc1nnnn1-c1ccc([N+](=O)[O-])cc1
-2.77	AttenGpKa training set	2	1	Cc1n[nH+][nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+]n[nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+][nH+]nn1-c1cccc([N+](=O)[O-])c1	Cc1nn[nH+]n1-c1cccc([N+](=O)[O-])c1,Cc1[nH+]nnn1-c1cccc([N+](=O)[O-])c1,Cc1n[nH+]nn1-c1cccc([N+](=O)[O-])c1	mol25515	Cc1nnnn1-c1cccc([N+](=O)[O-])c1
-2.9	AttenGpKa training set	2	1	CCOc1nn(-c2ccccc2)c([OH2+])[nH+]1,CCOc1[nH+]c(O)n(-c2ccccc2)[nH+]1,CCOc1nc([OH2+])n(-c2ccccc2)[nH+]1	CCOc1nn(-c2ccccc2)c(O)[nH+]1,CCOc1nc([OH2+])n(-c2ccccc2)n1,CCOc1nc(O)n(-c2ccccc2)[nH+]1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1
6.96	AttenGpKa training set	0	-1	CCOc1nc(O)n(-c2ccccc2)n1,CCOc1nc([O-])n(-c2ccccc2)[nH+]1	CCOc1nc([O-])n(-c2ccccc2)n1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1
-3.1	AttenGpKa training set	2	1	COc1nn(-c2ccccc2)c([OH2+])[n+]1C,COc1[nH+]n(-c2ccccc2)c(O)[n+]1C	COc1nn(-c2ccccc2)c(O)[n+]1C,COc1[nH+]n(-c2ccccc2)c([O-])[n+]1C	mol25517	COc1nn(-c2ccccc2)c(O)[n+]1C
2.11	AttenGpKa training set	2	1	O=C(O)C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1	O=C([O-])C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
3.92	AttenGpKa training set	1	0	O=C([O-])C(O)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([OH2+])(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,OC(=[OH+])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	O=C([O-])C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
6.08	AttenGpKa training set	0	-1	O=C([O-])C([O-])(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1	O=C([O-])C(O)(c1c[nH]cn1)c1c[nH]cn1,O=C([O-])C([O-])(c1c[nH]cn1)c1c[nH]c[nH+]1,O=C(O)C(O)(c1c[n-]cn1)c1c[nH]cn1,O=C(O)C([O-])(c1c[nH]cn1)c1c[nH]cn1	mol25519	O=C(O)C(O)(c1c[nH]cn1)c1c[nH]cn1
6.74	AttenGpKa training set	1	0	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C	[CH2-][n+]1c[nH]cc1C[C@H]1COC(=O)[C@H]1CC,CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n-]c[n+]1C	mol25520	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[n+]1C
6.34	AttenGpKa training set	1	0	NCc1nc(-c2ccc(Cl)cc2)[nH+]o1,[NH3+]Cc1nc(-c2ccc(Cl)cc2)no1,NCc1[nH+]c(-c2ccc(Cl)cc2)no1	NCc1nc(-c2ccc(Cl)cc2)no1	mol25521	NCc1nc(-c2ccc(Cl)cc2)no1
9.74	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]c(C(C)(C)C)c1N=O	CC(C)(C)c1n[n-]c(C(C)(C)C)c1N=O	mol25522	CC(C)(C)c1n[nH]c(C(C)(C)C)c1N=O
2.68	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1C1CCCCC1	Cn1c([N+](=O)[O-])cnc1C1CCCCC1	mol25524	Cn1c([N+](=O)[O-])cnc1C1CCCCC1
9.12	AttenGpKa training set	-1	-2	O=C(O)CCCC(=O)[N-]c1nncs1,O=C([O-])CCCC(=O)Nc1nncs1	O=C([O-])CCCC(=O)[N-]c1nncs1	mol25525	O=C(O)CCCC(=O)Nc1nncs1
2.55	AttenGpKa training set	1	0	CCOc1c(C)c(C)[nH+]n1-c1ccccc1	CCOc1c(C)c(C)nn1-c1ccccc1	mol6894	CCOc1c(C)c(C)nn1-c1ccccc1
9.69	AttenGpKa training set	1	0	Cc1ccc(-c2nc(CC[NH3+])cs2)cc1,Cc1ccc(-c2[nH+]c(CCN)cs2)cc1	Cc1ccc(-c2nc(CCN)cs2)cc1	mol25529	Cc1ccc(-c2nc(CCN)cs2)cc1
13.03	AttenGpKa training set	0	-1	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1	c1ccc(-c2cc(-c3ccccc3)[n-]n2)cc1	mol25534	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
1.75	AttenGpKa training set	1	0	c1ccc(-c2cc(-c3ccccc3)[nH+][nH]2)cc1	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1	mol25534	c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
-1.3	AttenGpKa training set	1	0	Brc1c[nH+]n(-c2ccccc2)c1	Brc1cnn(-c2ccccc2)c1	mol6814	Brc1cnn(-c2ccccc2)c1
4.7	AttenGpKa training set	1	0	COC(=[OH+])c1ncn(C2CCCCC2)c1N,COC(=O)c1ncn(C2CCCCC2)c1[NH3+],COC(=O)c1[nH+]cn(C2CCCCC2)c1N	COC(=O)c1ncn(C2CCCCC2)c1N	mol25537	COC(=O)c1ncn(C2CCCCC2)c1N
-1.83	AttenGpKa training set	1	0	Brc1c[nH][nH+]c1Br	Brc1c[nH]nc1Br	mol6834	Brc1c[nH]nc1Br
5.37	AttenGpKa training set	0	-1	Brc1nn[nH]c1Br	Brc1nn[n-]c1Br	mol25538	Brc1nn[nH]c1Br
5.17	AttenGpKa training set	0	-1	Brc1n[nH]c(Br)n1	Brc1n[n-]c(Br)n1	mol25539	Brc1n[nH]c(Br)n1
-0.12	AttenGpKa training set	1	0	CC(C)(C)c1[nH][nH+]c(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]	mol25541	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
11.29	AttenGpKa training set	0	-1	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]	CC(C)(C)c1n[n-]c(C(C)(C)C)c1[N+](=O)[O-]	mol25541	CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
4.47	AttenGpKa training set	1	0	Cn1cc[n+](CCCCCCCC(=O)O)c1	Cn1cc[n+]([CH-]CCCCCCC(=O)O)c1,Cn1cc[n+](CCCCCCCC(=O)[O-])c1	mol25542	Cn1cc[n+](CCCCCCCC(=O)O)c1
3.27	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[n-]2)n1	mol25543	O=[N+]([O-])c1n[nH]c(-c2nc([N+](=O)[O-])n[nH]2)n1
5.29	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(-c2nc([N+](=O)[O-])n[n-]2)n1	mol25543	O=[N+]([O-])c1n[nH]c(-c2nc([N+](=O)[O-])n[nH]2)n1
3.37	AttenGpKa training set	3	2	[OH2+]C(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,[OH2+]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
5.23	AttenGpKa training set	2	1	OC(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,[OH2+]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH+]c[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1	[OH2+]C(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,[O-]C(c1cnc[nH]1)(c1c[nH]c[nH+]1)c1c[nH]c[nH+]1,OC(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1,OC(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH]cn1)(c1c[nH+]c[nH]1)c1c[nH]c[nH+]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
6.95	AttenGpKa training set	0	-1	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,[O-]C(c1c[nH]cn1)(c1cnc[nH]1)c1c[nH]c[nH+]1,[O-]C(c1c[nH]cn1)(c1c[nH]cn1)c1c[nH+]c[nH]1	[O-]C(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[n-]cn1)(c1c[nH]cn1)c1cnc[nH]1,OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[n-]1	mol25544	OC(c1c[nH]cn1)(c1c[nH]cn1)c1cnc[nH]1
1.5	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[O-]C(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
3.59	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[O-]C(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
6.12	AttenGpKa training set	1	0	[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1,[O-]C(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1,OC(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1,[O-]C(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
1.17	AttenGpKa training set	1	0	Cc1c(C(C)C)c(O)n(-c2ccccc2)[n+]1C	[CH2-][n+]1c(C)c(C(C)C)c(O)n1-c1ccccc1,Cc1c(C(C)C)c([O-])n(-c2ccccc2)[n+]1C	mol25547	Cc1c(C(C)C)c(O)n(-c2ccccc2)[n+]1C
-2.22	AttenGpKa training set	2	1	Cc1c([NH+](C)C)c(O)n(-c2ccccc2)[n+]1C,Cc1c(N(C)C)c([OH2+])n(-c2ccccc2)[n+]1C	Cc1c([NH+](C)C)c([O-])n(-c2ccccc2)[n+]1C,Cc1c(N(C)C)c(O)n(-c2ccccc2)[n+]1C	mol25548	Cc1c(N(C)C)c(O)n(-c2ccccc2)[n+]1C
-0.55	AttenGpKa training set	2	1	CCOc1[nH+]c(OCC)n(-c2ccccc2)[nH+]1	CCOc1nn(-c2ccccc2)c(OCC)[nH+]1,CCOc1nc(OCC)n(-c2ccccc2)[nH+]1	mol25549	CCOc1nc(OCC)n(-c2ccccc2)n1
-2.01	AttenGpKa training set	1	0	CC1=C[C@@H](c2ccccc2)C=[N+]1c1ccccc1	Cc1c[c-](-c2ccccc2)c[n+]1-c1ccccc1	mol25550	CC1=CC(c2ccccc2)C=[N+]1c1ccccc1
7.59	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[nH]n2)cc1	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[n-]n2)cc1	mol25551	O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])[nH]n2)cc1
5.09	AttenGpKa training set	0	-1	O=[N+]([O-])c1[nH]nc(-c2ccccc2)c1[N+](=O)[O-]	O=[N+]([O-])c1[n-]nc(-c2ccccc2)c1[N+](=O)[O-]	mol25552	O=[N+]([O-])c1[nH]nc(-c2ccccc2)c1[N+](=O)[O-]
-1.38	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc(-n2ccc[nH+]2)cc1[N+](=O)[O-]	O=[N+]([O-])c1ccc(-n2cccn2)cc1[N+](=O)[O-]	mol25553	O=[N+]([O-])c1ccc(-n2cccn2)cc1[N+](=O)[O-]
8.46	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2n[nH]cc2[N+](=O)[O-])cc1	O=[N+]([O-])c1ccc(-c2n[n-]cc2[N+](=O)[O-])cc1	mol25554	O=[N+]([O-])c1ccc(-c2n[nH]cc2[N+](=O)[O-])cc1
1.45	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)n(-c2ccccc2)[nH+]1	Cc1cc(-c2ccccc2)n(-c2ccccc2)n1	mol25556	Cc1cc(-c2ccccc2)n(-c2ccccc2)n1
1.2	AttenGpKa training set	1	0	Cn1[nH+]c(-c2ccccc2)cc1-c1ccccc1	Cn1nc(-c2ccccc2)cc1-c1ccccc1	mol25557	Cn1nc(-c2ccccc2)cc1-c1ccccc1
4.36	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1	O=[N+]([O-])c1cccc(-c2n[n-]c([N+](=O)[O-])n2)c1	mol25559	O=[N+]([O-])c1cccc(-c2n[nH]c([N+](=O)[O-])n2)c1
4.16	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1	O=[N+]([O-])c1ccc(-c2n[n-]c([N+](=O)[O-])n2)cc1	mol25560	O=[N+]([O-])c1ccc(-c2n[nH]c([N+](=O)[O-])n2)cc1
6.93	AttenGpKa training set	1	0	Nc1[nH]c(-c2ccccc2)c(-c2ccccc2)[nH+]1,[NH3+]c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	mol25562	Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
2.01	AttenGpKa training set	1	0	Oc1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1,[O-]c1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	mol25563	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
9.48	AttenGpKa training set	0	-1	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1,[O-]c1c(-c2ccccc2)[nH][nH+]c1-c1ccccc1	[O-]c1c(-c2ccccc2)n[nH]c1-c1ccccc1,Oc1c(-c2ccccc2)n[n-]c1-c1ccccc1	mol25563	Oc1c(-c2ccccc2)n[nH]c1-c1ccccc1
-0.96	AttenGpKa training set	1	0	Cc1[nH][nH+]c(Br)c1Br	Cc1[nH]nc(Br)c1Br	mol6837	Cc1[nH]nc(Br)c1Br
1.73	AttenGpKa training set	0	-1	FC(F)(F)C(F)(F)C(F)(F)c1nnn[nH]1	FC(F)(F)C(F)(F)C(F)(F)c1nnn[n-]1	mol25565	FC(F)(F)C(F)(F)C(F)(F)c1nnn[nH]1
-0.85	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c(I)[nH]1	O=[N+]([O-])c1cnc(I)[nH]1	mol25566	O=[N+]([O-])c1cnc(I)[nH]1
6.82	AttenGpKa training set	0	-1	O=[N+]([O-])c1cnc(I)[nH]1	O=[N+]([O-])c1cnc(I)[n-]1	mol25566	O=[N+]([O-])c1cnc(I)[nH]1
4.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[nH]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
6.23	AttenGpKa training set	-1	-2	O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[nH]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c([CH-]c2nc([N+](=O)[O-])n[nH]2)n1,O=[N+]([O-])c1n[n-]c(Cc2nc([N+](=O)[O-])n[n-]2)n1	mol25568	O=[N+]([O-])c1n[nH]c(Cc2nc([N+](=O)[O-])n[nH]2)n1
3.0	AttenGpKa training set	0	-1	N#Cc1nc(I)[nH]c1C#N	N#Cc1nc(I)[n-]c1C#N	mol25570	N#Cc1nc(I)[nH]c1C#N
1.0	AttenGpKa training set	2	1	CC(=O)NCc1n[nH+]n(Cc2ccccc2)c1[NH3+],CC(=O)NCc1[nH+][nH+]n(Cc2ccccc2)c1N,CC(=O)NCc1[nH+]nn(Cc2ccccc2)c1[NH3+]	CC(=O)NCc1nnn(Cc2ccccc2)c1[NH3+],CC(=O)NCc1[nH+]nn(Cc2ccccc2)c1N,CC(=O)NCc1n[nH+]n(Cc2ccccc2)c1N	mol7637	CC(=O)NCc1nnn(Cc2ccccc2)c1N
-0.28	AttenGpKa training set	1	0	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25573	Cc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-0.13	AttenGpKa training set	1	0	Cc1cc[nH+]n1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	Cc1ccnn1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	mol25574	Cc1ccnn1-c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
-0.89	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1	mol25575	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1
2.4	AttenGpKa training set	0	-1	N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[nH]c1C#N	N#Cc1nc(-n2c([NH-])nc(C#N)c2C#N)[nH]c1C#N,N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[n-]c1C#N	mol25576	N#Cc1nc(-n2c(N)nc(C#N)c2C#N)[nH]c1C#N
1.96	AttenGpKa training set	1	0	Cn1[nH+]c(-c2ccccc2)c(O)c1-c1ccccc1	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1,Cn1[nH+]c(-c2ccccc2)c([O-])c1-c1ccccc1	mol25577	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1
9.29	AttenGpKa training set	0	-1	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1,Cn1[nH+]c(-c2ccccc2)c([O-])c1-c1ccccc1	Cn1nc(-c2ccccc2)c([O-])c1-c1ccccc1	mol25577	Cn1nc(-c2ccccc2)c(O)c1-c1ccccc1
9.94	AttenGpKa training set	0	-1	Cc1cc(-c2ccccc2[O-])n(-c2ccccc2)[nH+]1,Cc1cc(-c2ccccc2O)n(-c2ccccc2)n1	Cc1cc(-c2ccccc2[O-])n(-c2ccccc2)n1	mol25578	Cc1cc(-c2ccccc2O)n(-c2ccccc2)n1
-0.6	AttenGpKa training set	1	0	Cc1[nH+]n(C)c(Br)c1Br	Cc1nn(C)c(Br)c1Br	mol6836	Cc1nn(C)c(Br)c1Br
-1.52	AttenGpKa training set	1	0	Cc1c(Br)c(Br)[nH+]n1C	Cc1c(Br)c(Br)nn1C	mol6835	Cc1c(Br)c(Br)nn1C
-0.14	AttenGpKa training set	1	0	Cn1c([N+](=O)[O-])c[nH+]c1I	Cn1c([N+](=O)[O-])cnc1I	mol25580	Cn1c([N+](=O)[O-])cnc1I
-1.7	AttenGpKa training set	1	0	Cn1cc([N+](=O)[O-])[nH+]c1I	Cn1cc([N+](=O)[O-])nc1I	mol25581	Cn1cc([N+](=O)[O-])nc1I
4.95	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
6.52	AttenGpKa training set	0	-1	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	O=[N+]([O-])c1n[n-]c(CCc2nc([N+](=O)[O-])n[nH]2)n1	mol25582	O=[N+]([O-])c1n[nH]c(CCc2nc([N+](=O)[O-])n[nH]2)n1
6.7	AttenGpKa training set	1	0	CCOC(=O)[C@H](CC(=[OH+])OCC)n1ccnc1C,CCOC(=O)C[C@@H](C(=O)OCC)n1cc[nH+]c1C,CCOC(=O)C[C@@H](C(=[OH+])OCC)n1ccnc1C	CCOC(=O)C[C@@H](C(=O)OCC)n1ccnc1C	mol25583	CCOC(=O)CC(C(=O)OCC)n1ccnc1C
0.54	AttenGpKa training set	1	0	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25584	Cc1cc(C)n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
0.19	AttenGpKa training set	1	0	Cc1c[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C	mol25585	Cc1cnn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1C
-0.43	AttenGpKa training set	1	0	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25586	CCc1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-0.1	AttenGpKa training set	1	0	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]c1C	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)nc1C	mol25587	Cc1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)nc1C
7.91	AttenGpKa training set	0	-1	COc1ccc(Nc2[nH]nnc2-c2ccccc2)cc1	COc1ccc(Nc2[n-]nnc2-c2ccccc2)cc1,COc1ccc([N-]c2[nH]nnc2-c2ccccc2)cc1	mol25589	COc1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
-0.42	AttenGpKa training set	1	0	Cc1c(Br)c(O)n(-c2ccccc2)[n+]1C	Cc1c(Br)c([O-])n(-c2ccccc2)[n+]1C,[CH2-][n+]1c(C)c(Br)c(O)n1-c1ccccc1	mol25590	Cc1c(Br)c(O)n(-c2ccccc2)[n+]1C
6.82	AttenGpKa training set	1	0	CCOC(=O)[C@@H](CC(=[OH+])OCC)n1cnc(C)c1C,CCOC(=O)C[C@H](C(=O)OCC)n1c[nH+]c(C)c1C,CCOC(=O)C[C@H](C(=[OH+])OCC)n1cnc(C)c1C	CCOC(=O)C[C@H](C(=O)OCC)n1cnc(C)c1C	mol25591	CCOC(=O)CC(C(=O)OCC)n1cnc(C)c1C
-5.17	AttenGpKa training set	2	1	Oc1cccc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)c1	[O-]c1cccc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)c1,Oc1cccc([C@H]2[NH2+]NC(=S)N2c2ccccc2)c1,Oc1cccc([C@H]2NNC(=[SH+])N2c2ccccc2)c1	mol25592	Oc1cccc(C2NNC(=S)N2c2ccccc2)c1
-4.31	AttenGpKa training set	2	1	Oc1ccccc1[C@@H]1[NH2+]NC(=[SH+])N1c1ccccc1	Oc1ccccc1[C@@H]1NNC(=[SH+])N1c1ccccc1,[O-]c1ccccc1[C@@H]1[NH2+]NC(=[SH+])N1c1ccccc1,Oc1ccccc1[C@@H]1[NH2+]NC(=S)N1c1ccccc1	mol25593	Oc1ccccc1C1NNC(=S)N1c1ccccc1
0.69	AttenGpKa training set	1	0	Cc1[nH+]n(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C	Cc1nn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C	mol25594	Cc1nn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(C)c1C
3.92	AttenGpKa training set	0	-1	Cc1[nH+]n(-c2ccccc2)c([O-])c1C(=O)c1ccccc1,Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccccc1	mol25595	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccccc1
-1.97	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(-n2ccc[nH+]2)cc([N+](=O)[O-])c1[N+](=O)[O-]	O=[N+]([O-])c1cc(-n2cccn2)cc([N+](=O)[O-])c1[N+](=O)[O-]	mol25596	O=[N+]([O-])c1cc(-n2cccn2)cc([N+](=O)[O-])c1[N+](=O)[O-]
8.1	AttenGpKa training set	0	-1	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[nH]1	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[n-]1	mol25599	FC(F)(F)c1nc(-c2ccccc2)c(C(F)(F)F)[nH]1
6.6	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1	O=[N+]([O-])c1ccc([N-]c2[nH]nnc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(Nc2[n-]nnc2-c2ccccc2)cc1	mol25601	O=[N+]([O-])c1ccc(Nc2[nH]nnc2-c2ccccc2)cc1
1.7	AttenGpKa training set	0	-1	FC(F)(c1nnn[nH]1)C(F)(F)C(F)(F)c1nnn[nH]1	FC(F)(c1nnn[n-]1)C(F)(F)C(F)(F)c1nnn[nH]1	mol25608	FC(F)(c1nnn[nH]1)C(F)(F)C(F)(F)c1nnn[nH]1
-0.59	AttenGpKa training set	1	0	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[nH+]1	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1	mol25610	CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)n1
-7.47	AttenGpKa training set	4	3	c1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1	c1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccccc2)cc1,c1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccccc2)cc1	mol25611	c1ccc(-n2nnnc2-c2nnnn2-c2ccccc2)cc1
4.02	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2c(C)[nH+]n(-c3ccccc3)c2[O-])cc1,Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1	Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2[O-])cc1	mol25612	Cc1ccc(C(=O)c2c(C)nn(-c3ccccc3)c2O)cc1
3.83	AttenGpKa training set	0	-1	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(F)cc1,Cc1[nH+]n(-c2ccccc2)c([O-])c1C(=O)c1ccc(F)cc1	Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccc(F)cc1	mol25616	Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(F)cc1
0.1	AttenGpKa training set	1	0	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)[nH+]2)cc1	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1	mol25617	c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1
-5.61	AttenGpKa training set	2	1	Oc1ccc(Cl)cc1[C@H]1[NH2+]NC(=[SH+])N1c1ccccc1	Oc1ccc(Cl)cc1[C@H]1[NH2+]NC(=S)N1c1ccccc1,Oc1ccc(Cl)cc1[C@H]1NNC(=[SH+])N1c1ccccc1,[O-]c1ccc(Cl)cc1[C@H]1[NH2+]NC(=[SH+])N1c1ccccc1	mol25624	Oc1ccc(Cl)cc1C1NNC(=S)N1c1ccccc1
6.8	AttenGpKa training set	1	0	[OH+]=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1,O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1c[nH+]c[nH]1	O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1	mol25628	O=C(/C=C/c1ccccc1)O[C@H]1C[C@@H]2C[C@H]1C[C@@H]2c1cnc[nH]1
6.29	AttenGpKa training set	1	0	c1ccc(-c2ccc([C@H](c3ccccc3)n3cc[nH+]c3)cc2)cc1	c1ccc(-c2ccc([C@H](c3ccccc3)n3ccnc3)cc2)cc1	mol25630	c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
-0.34	AttenGpKa training set	1	0	Cc1c(I)c(O)n(-c2ccccc2)[n+]1C	[CH2-][n+]1c(C)c(I)c(O)n1-c1ccccc1,Cc1c(I)c([O-])n(-c2ccccc2)[n+]1C	mol25636	Cc1c(I)c(O)n(-c2ccccc2)[n+]1C
6.8	AttenGpKa training set	1	0	CCC[C@H]1C[C@H](c2cnc[nH]2)CC[C@@H]1OC(=[OH+])/C=C/c1ccccc1,CCC[C@H]1C[C@H](c2c[nH+]c[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1	CCC[C@H]1C[C@H](c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1	mol25641	CCC[C@H]1CC(c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1
3.27	AttenGpKa training set	1	0	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+](O)c1-c1ccccc1	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+]([O-])c1-c1ccccc1	mol25642	Cn1c(-c2ccccc2)c(-c2ccccc2)[n+](O)c1-c1ccccc1
-5.64	AttenGpKa training set	2	1	COc1cc([C@H]2[NH2+]NC(=[SH+])N2c2ccccc2)cc(OC)c1OC	COc1cc([C@H]2[NH2+]NC(=S)N2c2ccccc2)cc(OC)c1OC,COc1cc([C@H]2NNC(=[SH+])N2c2ccccc2)cc(OC)c1OC	mol25658	COc1cc(C2NNC(=S)N2c2ccccc2)cc(OC)c1OC
15.0	AttenGpKa training set	-1	-2	Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc(C[n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CCO)c2C)c([O-])n1	Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C-]([O-])c3ccccc3)sc(CCO)c2C)c(O)n1,Cc1ncc(C[n+]2c([C@H]([O-])c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C@H]([O-])c3ccccc3)sc(CCO)c2C)c([O-])n1,Cc1ncc([CH-][n+]2c([C-](O)c3ccccc3)sc(CC[O-])c2C)c(O)n1,Cc1ncc([CH-][n+]2c([C@H](O)c3ccccc3)sc(CC[O-])c2C)c([O-])n1,Cc1ncc(C[n+]2c([C-]([O-])c3ccccc3)sc(CC[O-])c2C)c(O)n1	mol25662	Cc1ncc(C[n+]2c(C(O)c3ccccc3)sc(CCO)c2C)c(O)n1
7.66	AttenGpKa training set	1	0	Cn1cc[nH+]c1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,Cn1ccnc1CCOC(=[OH+])Cc1ccccc1Nc1c(Cl)cccc1Cl,Cn1ccnc1CCOC(=O)Cc1ccccc1[NH2+]c1c(Cl)cccc1Cl	Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	mol25670	Cn1ccnc1CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
0.0	AttenGpKa training set	1	0	c1nnc[nH+]n1	c1nncnn1	mol4292	c1nncnn1
2.5	AttenGpKa training set	1	0	C[n+]1cccnc1O	C[n+]1cccnc1[O-],[CH2-][n+]1cccnc1O	mol25687	C[n+]1cccnc1O
1.84	AttenGpKa training set	1	0	C[n+]1c[nH+]ccc1[O-],C[n+]1cnccc1O	C[n+]1cnccc1[O-],[CH2-][n+]1cnccc1O	mol25688	C[n+]1cnccc1O
-2.1	AttenGpKa training set	1	0	C[n+]1[nH+]cccc1[O-],C[n+]1ncccc1O	C[n+]1ncccc1[O-],[CH2-][n+]1ncccc1O	mol25689	C[n+]1ncccc1O
1.02	AttenGpKa training set	1	0	C[n+]1ccc(O)cn1,C[n+]1ccc([O-])c[nH+]1	C[n+]1ccc([O-])cn1,[CH2-][n+]1ccc(O)cn1	mol25690	C[n+]1ccc(O)cn1
8.4	AttenGpKa training set	1	0	CNc1ncc[nH+]c1N,CNc1nccnc1[NH3+],C[NH2+]c1nccnc1N,CNc1[nH+]ccnc1N	CNc1nccnc1N	mol25698	CNc1nccnc1N
2.05	AttenGpKa training set	2	1	CNc1ncc[nH+]c1[NH3+],C[NH2+]c1[nH+]ccnc1N,CNc1[nH+]cc[nH+]c1N,C[NH2+]c1ncc[nH+]c1N,CNc1[nH+]ccnc1[NH3+],C[NH2+]c1nccnc1[NH3+]	CNc1ncc[nH+]c1N,CNc1nccnc1[NH3+],C[NH2+]c1nccnc1N,CNc1[nH+]ccnc1N	mol25698	CNc1nccnc1N
3.11	AttenGpKa training set	1	0	Nc1[nH+]ccnc1CO,Nc1ncc[nH+]c1CO,Nc1nccnc1C[OH2+],[NH3+]c1nccnc1CO	Nc1nccnc1CO	mol25702	Nc1nccnc1CO
0.98	AttenGpKa training set	1	0	C[n+]1cnc(N)cc1O,C[n+]1cnc([NH3+])cc1[O-],C[n+]1c[nH+]c(N)cc1[O-]	C[n+]1cnc(N)cc1[O-],[CH2-][n+]1cnc(N)cc1O,C[n+]1cnc([NH-])cc1O	mol25703	C[n+]1cnc(N)cc1O
2.1	AttenGpKa training set	1	0	Cc1cc([O-])[n+](C)c[nH+]1,Cc1cc(O)[n+](C)cn1	[CH2-][n+]1cnc(C)cc1O,Cc1cc([O-])[n+](C)cn1	mol25704	Cc1cc(O)[n+](C)cn1
-0.315	AttenGpKa training set	1	0	C[n+]1cc[nH+]cc1[S-],C[n+]1ccncc1S	C[n+]1ccncc1[S-],[CH2-][n+]1ccncc1S	mol25705	C[n+]1ccncc1S
4.2	AttenGpKa training set	1	0	C[n+]1c([O-])cc[nH+]c1N,C[n+]1c([O-])ccnc1[NH3+],C[n+]1c(O)ccnc1N	C[n+]1c([O-])ccnc1N,[CH2-][n+]1c(O)ccnc1N,C[n+]1c(O)ccnc1[NH-]	mol25710	C[n+]1c(O)ccnc1N
2.92	AttenGpKa training set	1	0	NC1=NC(=S)CC=[NH+]1,NC1=NC(=[SH+])CC=N1,NC1=[NH+]C(=S)CC=N1	[NH-]C1=NC(=[SH+])CC=N1,NC1=NC(=S)CC=N1	mol25712	NC1=NC(=S)CC=N1
-0.83	AttenGpKa training set	1	0	C[n+]1ccc([S-])c[nH+]1,C[n+]1ccc(S)cn1	C[n+]1ccc([S-])cn1,[CH2-][n+]1ccc(S)cn1	mol25713	C[n+]1ccc(S)cn1
-2.95	AttenGpKa training set	1	0	C[n+]1ncccc1S,C[n+]1[nH+]cccc1[S-]	[CH2-][n+]1ncccc1S,C[n+]1ncccc1[S-]	mol25714	C[n+]1ncccc1S
1.16	AttenGpKa training set	1	0	C[n+]1ccc(S)nc1	C[n+]1ccc([S-])nc1,[CH2-][n+]1ccc(S)nc1	mol25715	C[n+]1ccc(S)nc1
0.56	AttenGpKa training set	1	0	C[n+]1c[nH+]ccc1[S-],C[n+]1cnccc1S	C[n+]1cnccc1[S-],[CH2-][n+]1cnccc1S	mol25716	C[n+]1cnccc1S
1.66	AttenGpKa training set	1	0	C[n+]1cccnc1S	[CH2-][n+]1cccnc1S,C[n+]1cccnc1[S-]	mol25717	C[n+]1cccnc1S
2.76	AttenGpKa training set	1	0	CNC(=O)c1ccnc[nH+]1,CNC(=[OH+])c1ccncn1,CNC(=O)c1cc[nH+]cn1	CNC(=O)c1ccncn1	mol25718	CNC(=O)c1ccncn1
4.27	AttenGpKa training set	1	0	Cc1cc(N(C)C)nc[nH+]1,Cc1cc([NH+](C)C)ncn1,Cc1cc(N(C)C)[nH+]cn1	Cc1cc(N(C)C)ncn1	mol25719	Cc1cc(N(C)C)ncn1
8.53	AttenGpKa training set	1	0	Cc1cc(C)nc(C[NH3+])n1,Cc1cc(C)[nH+]c(CN)n1	Cc1cc(C)nc(CN)n1	mol25722	Cc1cc(C)nc(CN)n1
3.7	AttenGpKa training set	0	-1	Nc1[nH+]ccnc1C(=O)[O-],[NH3+]c1nccnc1C(=O)[O-],Nc1ncc[nH+]c1C(=O)[O-],Nc1nccnc1C(=O)O	Nc1nccnc1C(=O)[O-]	mol3975	Nc1nccnc1C(=O)O
5.71	AttenGpKa training set	1	0	COc1cc(C)nc(N)[nH+]1,COc1cc(C)[nH+]c(N)n1,COc1cc(C)nc([NH3+])n1	COc1cc(C)nc(N)n1	mol25728	COc1cc(C)nc(N)n1
4.0	AttenGpKa training set	1	0	Cc1cc(C)[n+](C)c(O)n1	Cc1cc(C)[n+](C)c([O-])n1,[CH2-][n+]1c(C)cc(C)nc1O	mol25731	Cc1cc(C)[n+](C)c(O)n1
1.0	AttenGpKa training set	1	0	CNc1cc([O-])[n+](C)c[nH+]1,C[NH2+]c1cc([O-])[n+](C)cn1,CNc1cc(O)[n+](C)cn1	[CH2-][n+]1cnc(NC)cc1O,CNc1cc([O-])[n+](C)cn1,C[N-]c1cc(O)[n+](C)cn1	mol25734	CNc1cc(O)[n+](C)cn1
-0.48	AttenGpKa training set	2	1	Cn1cnc([NH3+])cc1=[SH+],Cn1c[nH+]c([NH3+])cc1=S,Cn1c[nH+]c(N)cc1=[SH+]	Cn1c[nH+]c(N)cc1=S,Cn1cnc([NH3+])cc1=S,Cn1cnc(N)cc1=[SH+]	mol25735	Cn1cnc(N)cc1=S
3.47	AttenGpKa training set	1	0	COc1nc(N)nc([NH3+])n1,COc1nc(N)[nH+]c(N)n1,COc1nc(N)nc(N)[nH+]1	COc1nc(N)nc(N)n1	mol25736	COc1nc(N)nc(N)n1
3.6	AttenGpKa training set	2	1	C[n+]1cnc(O)c(N)c1[NH3+],C[n+]1cnc([O-])c([NH3+])c1[NH3+],C[n+]1cnc(O)c([NH3+])c1N,C[n+]1cnc([OH2+])c(N)c1N,C[n+]1c[nH+]c(O)c(N)c1N	C[n+]1cnc(O)c(N)c1N,C[n+]1cnc([O-])c([NH3+])c1N,C[n+]1cnc([O-])c(N)c1[NH3+]	mol25737	C[n+]1cnc(O)c(N)c1N
3.46	AttenGpKa training set	1	0	C[n+]1cnc([NH3+])c(N)c1[O-],C[n+]1cnc(N)c(N)c1O,C[n+]1cnc(N)c([NH3+])c1[O-],C[n+]1c[nH+]c(N)c(N)c1[O-]	C[n+]1cnc(N)c(N)c1[O-],[CH2-][n+]1cnc(N)c(N)c1O,C[n+]1cnc([NH-])c(N)c1O	mol25738	C[n+]1cnc(N)c(N)c1O
3.9	AttenGpKa training set	1	0	Cc1cc(Cl)nc(N)[nH+]1,Cc1cc(Cl)[nH+]c(N)n1,Cc1cc(Cl)nc([NH3+])n1	Cc1cc(Cl)nc(N)n1	mol25740	Cc1cc(Cl)nc(N)n1
3.79	AttenGpKa training set	1	0	Cc1nc(Cl)cc(N)[nH+]1,Cc1nc(N)cc(Cl)[nH+]1,Cc1nc([NH3+])cc(Cl)n1	Cc1nc(N)cc(Cl)n1	mol25741	Cc1nc(N)cc(Cl)n1
2.83	AttenGpKa training set	0	-1	Oc1nc(O)c(O)c(O)n1,[O-]c1c(O)nc(O)[nH+]c1O,[O-]c1nc(O)[nH+]c(O)c1O	[O-]c1c(O)nc(O)nc1O,[O-]c1nc(O)nc(O)c1O,[O-]c1nc(O)c(O)c(O)n1,[O-]c1nc(O)[nH+]c(O)c1[O-]	mol25742	Oc1nc(O)c(O)c(O)n1
11.0	AttenGpKa training set	-2	-3	[O-]c1nc(O)nc([O-])c1O,[O-]c1nc(O)c([O-])c(O)n1,[O-]c1nc([O-])c(O)c(O)n1,[O-]c1nc(O)nc(O)c1[O-]	[O-]c1nc([O-])c([O-])c(O)n1,[O-]c1nc([O-])c(O)c([O-])n1,[O-]c1nc(O)nc([O-])c1[O-]	mol25742	Oc1nc(O)c(O)c(O)n1
5.7	AttenGpKa training set	0	-1	Oc1nc(O)nc(Cl)n1,[O-]c1nc(O)[nH+]c(Cl)n1	[O-]c1nc(O)nc(Cl)n1	mol25744	Oc1nc(O)nc(Cl)n1
9.4	AttenGpKa training set	-1	-2	[O-]c1nc(O)nc(Cl)n1	[O-]c1nc([O-])nc(Cl)n1	mol25744	Oc1nc(O)nc(Cl)n1
4.47	AttenGpKa training set	1	0	C[NH2+]C1=CCN(C)C(O)=N1,CNC1=CCN(C)C(O)=[NH+]1	C[NH2+]C1=CCN(C)C([O-])=N1,CNC1=CCN(C)C(O)=N1	mol25749	CNC1=CCN(C)C(O)=N1
5.9	AttenGpKa training set	1	0	COCc1cnc(C)nc1[NH3+],COCc1c[nH+]c(C)nc1N,COCc1cnc(C)[nH+]c1N	COCc1cnc(C)nc1N	mol25750	COCc1cnc(C)nc1N
1.35	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(C(=O)O)n1,Nc1cc(C(=O)O)[nH+]c(N)n1,Nc1cc(C(O)=[OH+])nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])[nH+]1,[NH3+]c1cc(C(=O)[O-])nc([NH3+])n1,Nc1cc(C(=O)O)nc([NH3+])n1,Nc1nc(C(=O)[O-])cc([NH3+])[nH+]1,Nc1cc(C(=O)[O-])[nH+]c([NH3+])n1,Nc1cc(C(=O)O)nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc(C(=O)[O-])[nH+]1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1,Nc1cc(C(=O)O)nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])n1	mol25752	Nc1cc(C(=O)O)nc(N)n1
7.79	AttenGpKa training set	0	-1	Nc1cc(C(=O)[O-])nc(N)[nH+]1,Nc1cc(C(=O)[O-])[nH+]c(N)n1,Nc1nc([NH3+])cc(C(=O)[O-])n1,Nc1cc(C(=O)O)nc(N)n1,Nc1cc(C(=O)[O-])nc([NH3+])n1	[NH-]c1nc(N)cc(C(=O)O)n1,Nc1cc(C(=O)[O-])nc(N)n1,[NH-]c1cc(C(=O)O)nc(N)n1	mol25752	Nc1cc(C(=O)O)nc(N)n1
5.5	AttenGpKa training set	1	0	CN(C)c1nc(N)[nH+]c(N)n1,C[NH+](C)c1nc(N)nc(N)n1,CN(C)c1nc(N)nc([NH3+])n1,CN(C)c1nc(N)nc(N)[nH+]1	CN(C)c1nc(N)nc(N)n1	mol25753	CN(C)c1nc(N)nc(N)n1
4.2	AttenGpKa training set	1	0	C[n+]1ccc([NH+](C)C)nc1[O-],CN(C)c1cc[n+](C)c(O)n1	[CH2-][n+]1ccc(N(C)C)nc1O,CN(C)c1cc[n+](C)c([O-])n1	mol25754	CN(C)c1cc[n+](C)c(O)n1
1.0	AttenGpKa training set	1	0	C[n+]1cnc([NH+](C)C)cc1[O-],CN(C)c1cc(O)[n+](C)cn1,CN(C)c1cc([O-])[n+](C)c[nH+]1	CN(C)c1cc([O-])[n+](C)cn1,[CH2-][n+]1cnc(N(C)C)cc1O	mol25755	CN(C)c1cc(O)[n+](C)cn1
2.0	AttenGpKa training set	1	0	CN(C)C1=NC(=S)CC=[NH+]1,CN(C)C1=NC(=[SH+])CC=N1,CN(C)C1=[NH+]C(=S)CC=N1	CN(C)C1=NC(=S)CC=N1	mol25757	CN(C)C1=NC(=S)CC=N1
3.15	AttenGpKa training set	1	0	Cc1cc(C)[n+](C)c(S)n1	[CH2-][n+]1c(C)cc(C)nc1S,Cc1cc(C)[n+](C)c([S-])n1	mol25758	Cc1cc(C)[n+](C)c(S)n1
4.64	AttenGpKa training set	1	0	CCNc1nc(N)[nH+]c(O)n1,CCNc1nc([NH3+])nc(O)n1,CCNc1nc(N)nc(O)[nH+]1,CC[NH2+]c1nc([NH3+])nc([O-])n1,CCNc1nc([O-])nc([NH3+])[nH+]1,CCNc1nc(N)nc([OH2+])n1,CC[NH2+]c1nc([O-])nc(N)[nH+]1,CCNc1nc(O)nc(N)[nH+]1,CC[NH2+]c1nc(N)nc(O)n1	CC[NH2+]c1nc(N)nc([O-])n1,CCNc1nc([O-])nc(N)[nH+]1,CCNc1nc([NH3+])nc([O-])n1,CCNc1nc(N)nc(O)n1	mol25759	CCNc1nc(N)nc(O)n1
9.93	AttenGpKa training set	0	-1	CC[NH2+]c1nc(N)nc([O-])n1,CCNc1nc([O-])nc(N)[nH+]1,CCNc1nc([NH3+])nc([O-])n1,CCNc1nc(N)nc(O)n1	CC[N-]c1nc(N)nc(O)n1,CCNc1nc([NH-])nc(O)n1,CCNc1nc(N)nc([O-])n1	mol25759	CCNc1nc(N)nc(O)n1
5.09	AttenGpKa training set	0	-1	CSc1nc([O-])cc(O)[nH+]1,CSc1nc(O)cc(O)n1	CSc1nc([O-])cc(O)n1	mol25762	CSc1nc(O)cc(O)n1
0.0	AttenGpKa training set	1	0	C[n+]1c([NH3+])cc(=O)[nH]c1[S-],C[n+]1c(N)cc(=[OH+])[nH]c1[S-],C[n+]1c(N)cc(=O)[nH]c1S	C[n+]1c(N)cc(=O)[nH]c1[S-],C[n+]1c([NH-])cc(=O)[nH]c1S,C[n+]1c(N)cc(=O)[n-]c1S,[CH2-][n+]1c(N)cc(=O)[nH]c1S	mol25764	C[n+]1c(N)cc(=O)[nH]c1S
9.84	AttenGpKa training set	0	-1	Cn1c(N)cc(=O)[nH]c1=S,Cn1c([NH-])cc(=O)[nH]c1=[SH+]	Cn1c([NH-])cc(=O)[nH]c1=S,Cn1c(N)cc(=O)[n-]c1=S	mol25765	Cn1c(N)cc(=O)[nH]c1=S
4.0	AttenGpKa training set	0	-1	[O-]c1nc(Cl)[nH+]c(Cl)n1,Oc1nc(Cl)nc(Cl)n1	[O-]c1nc(Cl)nc(Cl)n1	mol25767	Oc1nc(Cl)nc(Cl)n1
5.7	AttenGpKa training set	1	0	CCCC[NH2+]c1cc(N)ncn1,CCCCNc1cc([NH3+])ncn1,CCCCNc1cc(N)[nH+]cn1,CCCCNc1cc(N)nc[nH+]1	CCCCNc1cc(N)ncn1	mol25769	CCCCNc1cc(N)ncn1
2.42	AttenGpKa training set	1	0	CC(=O)OCc1[nH+]ccnc1N,CC(=[OH+])OCc1nccnc1N,CC(=O)OCc1nccnc1[NH3+],CC(=O)OCc1ncc[nH+]c1N	CC(=O)OCc1nccnc1N	mol25772	CC(=O)OCc1nccnc1N
3.3	AttenGpKa training set	0	-1	O=C([O-])c1c[nH+]ncc1C(=O)O,O=C([O-])c1c[nH+][nH+]cc1C(=O)[O-],O=C(O)c1cnncc1C(=O)O,O=C([O-])c1cn[nH+]cc1C(=O)O	O=C([O-])c1cn[nH+]cc1C(=O)[O-],O=C([O-])c1cnncc1C(=O)O	mol9627	O=C(O)c1cnncc1C(=O)O
3.1	AttenGpKa training set	1	0	N#CSc1nc(N)[nH+]c(N)n1,N#CSc1nc(N)nc(N)[nH+]1,N#CSc1nc(N)nc([NH3+])n1	N#CSc1nc(N)nc(N)n1	mol7628	N#CSc1nc(N)nc(N)n1
-0.8	AttenGpKa training set	2	1	Cn1c[nH+]c([NH+](C)C)cc1=S	CN(C)c1cc(=S)n(C)c[nH+]1,Cn1cnc([NH+](C)C)cc1=S	mol7398	CN(C)c1cc(=S)n(C)cn1
4.71	AttenGpKa training set	1	0	CC(C)Nc1nc(N)nc([OH2+])n1,CC(C)Nc1nc(N)nc(O)[nH+]1,CC(C)[NH2+]c1nc([NH3+])nc([O-])n1,CC(C)[NH2+]c1nc(N)nc(O)n1,CC(C)Nc1nc(O)nc(N)[nH+]1,CC(C)Nc1nc(N)[nH+]c(O)n1,CC(C)[NH2+]c1nc([O-])nc(N)[nH+]1,CC(C)Nc1nc([NH3+])nc(O)n1,CC(C)Nc1nc([O-])nc([NH3+])[nH+]1	CC(C)[NH2+]c1nc(N)nc([O-])n1,CC(C)Nc1nc(N)nc(O)n1,CC(C)Nc1nc([NH3+])nc([O-])n1,CC(C)Nc1nc([O-])nc(N)[nH+]1	mol25775	CC(C)Nc1nc(N)nc(O)n1
9.96	AttenGpKa training set	0	-1	CC(C)[NH2+]c1nc(N)nc([O-])n1,CC(C)Nc1nc(N)nc(O)n1,CC(C)Nc1nc([NH3+])nc([O-])n1,CC(C)Nc1nc([O-])nc(N)[nH+]1	CC(C)Nc1nc(N)nc([O-])n1,CC(C)[N-]c1nc(N)nc(O)n1,CC(C)Nc1nc([NH-])nc(O)n1	mol25775	CC(C)Nc1nc(N)nc(O)n1
3.87	AttenGpKa training set	1	0	CC(C)Oc1nc(N)nc([NH3+])n1,CC(C)Oc1nc(N)[nH+]c(N)n1,CC(C)Oc1nc(N)nc(N)[nH+]1	CC(C)Oc1nc(N)nc(N)n1	mol25776	CC(C)Oc1nc(N)nc(N)n1
1.35	AttenGpKa training set	1	0	C[n+]1cc([N+](=O)[O-])c([NH3+])nc1[O-],C[n+]1cc([N+](=O)[O-])c(N)nc1O	C[n+]1cc([N+](=O)[O-])c([NH-])nc1O,[CH2-][n+]1cc([N+](=O)[O-])c(N)nc1O,C[n+]1cc([N+](=O)[O-])c(N)nc1[O-]	mol25777	C[n+]1cc([N+](=O)[O-])c(N)nc1O
2.8	AttenGpKa training set	0	-1	O=C([O-])N1C=[NH+]N(C(=O)[O-])C=[NH+]1,O=C(O)N1C=NN(C(=O)O)C=N1,O=C([O-])N1C=[NH+]N(C(=O)O)C=N1,O=C(O)N1C=[NH+]N(C(=O)[O-])C=N1	O=C([O-])N1C=[NH+]N(C(=O)[O-])C=N1,O=C([O-])N1C=NN(C(=O)O)C=N1	mol25781	O=C(O)N1C=NN(C(=O)O)C=N1
2.53	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1nccnc1C#N,CN(C)/C=N/c1ncc[nH+]c1C#N,CN(C)/C=N/c1nccnc1C#[NH+],CN(C)/C=N/c1[nH+]ccnc1C#N	CN(C)/C=N/c1nccnc1C#N	mol25784	CN(C)/C=N/c1nccnc1C#N
2.83	AttenGpKa training set	1	0	C[n+]1cnc([O-])c(NCC#N)c1[NH3+],C[n+]1cnc(O)c(NCC#N)c1N,C[n+]1cnc([O-])c([NH2+]CC#N)c1N,C[n+]1cnc([O-])c(NCC#[NH+])c1N	C[n+]1cnc(O)c(NCC#N)c1[NH-],[CH2-][n+]1cnc(O)c(NCC#N)c1N,C[n+]1cnc([O-])c(NCC#N)c1N	mol25786	C[n+]1cnc(O)c(NCC#N)c1N
4.82	AttenGpKa training set	0	-1	CNc1nc(C)c(C)nc1C(=O)O,CNc1[nH+]c(C)c(C)nc1C(=O)[O-],C[NH2+]c1nc(C)c(C)nc1C(=O)[O-],CNc1nc(C)c(C)[nH+]c1C(=O)[O-]	CNc1nc(C)c(C)nc1C(=O)[O-],C[N-]c1nc(C)c(C)nc1C(=O)O	mol25787	CNc1nc(C)c(C)nc1C(=O)O
4.91	AttenGpKa training set	1	0	CC(C)(C)Nc1nc(N)[nH+]c(O)n1,CC(C)(C)Nc1nc([NH3+])nc(O)n1,CC(C)(C)Nc1nc(O)nc(N)[nH+]1,CC(C)(C)[NH2+]c1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc(N)nc(O)[nH+]1,CC(C)(C)[NH2+]c1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc([OH2+])n1,CC(C)(C)[NH2+]c1nc(N)nc(O)n1,CC(C)(C)Nc1nc([O-])nc([NH3+])[nH+]1	CC(C)(C)Nc1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc(O)n1,CC(C)(C)[NH2+]c1nc(N)nc([O-])n1	mol25788	CC(C)(C)Nc1nc(N)nc(O)n1
10.34	AttenGpKa training set	0	-1	CC(C)(C)Nc1nc([NH3+])nc([O-])n1,CC(C)(C)Nc1nc([O-])nc(N)[nH+]1,CC(C)(C)Nc1nc(N)nc(O)n1,CC(C)(C)[NH2+]c1nc(N)nc([O-])n1	CC(C)(C)[N-]c1nc(N)nc(O)n1,CC(C)(C)Nc1nc(N)nc([O-])n1,CC(C)(C)Nc1nc([NH-])nc(O)n1	mol25788	CC(C)(C)Nc1nc(N)nc(O)n1
4.94	AttenGpKa training set	1	0	CCNc1nc([OH2+])nc(NCC)n1,CCNc1nc([O-])nc([NH2+]CC)[nH+]1,CCNc1nc(O)[nH+]c(NCC)n1,CCNc1nc(O)nc(NCC)[nH+]1,CCNc1nc(O)nc([NH2+]CC)n1,CC[NH2+]c1nc([O-])nc([NH2+]CC)n1	CCNc1nc([O-])nc([NH2+]CC)n1,CCNc1nc([O-])nc(NCC)[nH+]1,CCNc1nc(O)nc(NCC)n1	mol25789	CCNc1nc(O)nc(NCC)n1
10.31	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]CC)n1,CCNc1nc([O-])nc(NCC)[nH+]1,CCNc1nc(O)nc(NCC)n1	CCNc1nc([O-])nc(NCC)n1,CC[N-]c1nc(O)nc(NCC)n1	mol25789	CCNc1nc(O)nc(NCC)n1
5.78	AttenGpKa training set	1	0	Nc1cnc(-c2ccccc2)nc1[NH3+],Nc1c[nH+]c(-c2ccccc2)nc1N,Nc1cnc(-c2ccccc2)[nH+]c1N,Nc1nc(-c2ccccc2)ncc1[NH3+]	Nc1cnc(-c2ccccc2)nc1N	mol25791	Nc1cnc(-c2ccccc2)nc1N
-2.0	AttenGpKa training set	1	0	COC(=O)c1ncc[nH+]c1C(=O)OC	COC(=O)c1nccnc1C(=O)OC	mol3978	COC(=O)c1nccnc1C(=O)OC
4.95	AttenGpKa training set	1	0	CCNc1nc(O)nc(NC(C)C)[nH+]1,CCNc1nc([OH2+])nc(NC(C)C)n1,CC[NH2+]c1nc(O)nc(NC(C)C)n1,CC[NH2+]c1nc([O-])nc([NH2+]C(C)C)n1,CCNc1nc(O)[nH+]c(NC(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc([O-])nc([NH2+]C(C)C)[nH+]1,CCNc1nc(NC(C)C)nc(O)[nH+]1,CCNc1nc(O)nc([NH2+]C(C)C)n1	CCNc1nc([O-])nc([NH2+]C(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)n1,CCNc1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc(O)nc(NC(C)C)n1	mol25799	CCNc1nc(O)nc(NC(C)C)n1
10.39	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]C(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)C)n1,CCNc1nc([O-])nc(NC(C)C)[nH+]1,CCNc1nc(O)nc(NC(C)C)n1	CCNc1nc([O-])nc(NC(C)C)n1,CC[N-]c1nc(O)nc(NC(C)C)n1,CCNc1nc(O)nc([N-]C(C)C)n1	mol25799	CCNc1nc(O)nc(NC(C)C)n1
5.84	AttenGpKa training set	1	0	Cc1nc(-c2ccccc2)nc(N)c1[NH3+],Cc1[nH+]c(-c2ccccc2)nc(N)c1N,Cc1nc(-c2ccccc2)[nH+]c(N)c1N,Cc1nc(-c2ccccc2)nc([NH3+])c1N	Cc1nc(-c2ccccc2)nc(N)c1N	mol25802	Cc1nc(-c2ccccc2)nc(N)c1N
2.1	AttenGpKa training set	1	0	CCNc1ncc(Br)c[nH+]1,CC[NH2+]c1ncc(Br)cn1	CCNc1ncc(Br)cn1	mol7161	CCNc1ncc(Br)cn1
1.65	AttenGpKa training set	1	0	CCNc1nc(Cl)nc([NH2+]CC)n1,CCNc1nc(Cl)[nH+]c(NCC)n1,CCNc1nc(Cl)nc(NCC)[nH+]1	CCNc1nc(Cl)nc(NCC)n1	mol25807	CCNc1nc(Cl)nc(NCC)n1
1.0	AttenGpKa training set	1	0	C[NH2+]c1nc(C)nc(Cl)c1[N+](=O)[O-],CNc1[nH+]c(C)nc(Cl)c1[N+](=O)[O-],CNc1nc(C)[nH+]c(Cl)c1[N+](=O)[O-]	CNc1nc(C)nc(Cl)c1[N+](=O)[O-]	mol25808	CNc1nc(C)nc(Cl)c1[N+](=O)[O-]
2.0	AttenGpKa training set	0	-1	CSc1nc([O-])c([N+](=O)[O-])c(O)[nH+]1,CSc1nc(O)c([N+](=O)[O-])c(O)n1	CSc1nc([O-])c([N+](=O)[O-])c(O)n1	mol25809	CSc1nc(O)c([N+](=O)[O-])c(O)n1
3.96	AttenGpKa training set	1	0	[NH3+]c1nc(O)nc(Nc2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)[nH+]1,[NH3+]c1nc([O-])nc([NH2+]c2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)[nH+]1,Nc1nc(O)[nH+]c(Nc2ccccc2)n1,Nc1nc([OH2+])nc(Nc2ccccc2)n1,Nc1nc(O)nc([NH2+]c2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(O)[nH+]1,Nc1nc([O-])nc([NH2+]c2ccccc2)[nH+]1	Nc1nc([O-])nc([NH2+]c2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)n1,Nc1nc([O-])nc(Nc2ccccc2)[nH+]1	mol25810	Nc1nc(O)nc(Nc2ccccc2)n1
9.48	AttenGpKa training set	0	-1	Nc1nc([O-])nc([NH2+]c2ccccc2)n1,Nc1nc(O)nc(Nc2ccccc2)n1,[NH3+]c1nc([O-])nc(Nc2ccccc2)n1,Nc1nc([O-])nc(Nc2ccccc2)[nH+]1	Nc1nc([O-])nc(Nc2ccccc2)n1,[NH-]c1nc(O)nc(Nc2ccccc2)n1,Nc1nc(O)nc([N-]c2ccccc2)n1	mol25810	Nc1nc(O)nc(Nc2ccccc2)n1
3.6	AttenGpKa training set	0	-1	CNc1ncc(C(=O)[O-])[nH+]c1N(C)C=O,CNc1ncc(C(=O)O)nc1N(C)C=O,C[NH2+]c1ncc(C(=O)[O-])nc1N(C)C=O,CNc1[nH+]cc(C(=O)[O-])nc1N(C)C=O	C[N-]c1ncc(C(=O)O)nc1N(C)C=O,CNc1ncc(C(=O)[O-])nc1N(C)C=O	mol25812	CNc1ncc(C(=O)O)nc1N(C)C=O
5.2	AttenGpKa training set	1	0	CC[NH2+]c1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc(O)nc(NC(C)(C)C)n1,CCNc1nc(O)[nH+]c(NC(C)(C)C)n1,CCNc1nc(NC(C)(C)C)nc(O)[nH+]1,CCNc1nc([OH2+])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc([NH2+]C(C)(C)C)[nH+]1,CCNc1nc(O)nc([NH2+]C(C)(C)C)n1	CCNc1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)[nH+]1	mol25813	CCNc1nc(O)nc(NC(C)(C)C)n1
10.88	AttenGpKa training set	0	-1	CCNc1nc([O-])nc([NH2+]C(C)(C)C)n1,CCNc1nc(O)nc(NC(C)(C)C)n1,CC[NH2+]c1nc([O-])nc(NC(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)[nH+]1	CC[N-]c1nc(O)nc(NC(C)(C)C)n1,CCNc1nc(O)nc([N-]C(C)(C)C)n1,CCNc1nc([O-])nc(NC(C)(C)C)n1	mol25813	CCNc1nc(O)nc(NC(C)(C)C)n1
3.93	AttenGpKa training set	1	0	CNc1nc(NC(C)C)[nH+]c(SC)n1,C[NH2+]c1nc(NC(C)C)nc(SC)n1,CNc1nc(SC)nc(NC(C)C)[nH+]1,CNc1nc([NH2+]C(C)C)nc(SC)n1,CNc1nc(NC(C)C)nc(SC)[nH+]1	CNc1nc(NC(C)C)nc(SC)n1	mol25814	CNc1nc(NC(C)C)nc(SC)n1
0.51	AttenGpKa training set	1	0	O=C(c1ccccc1)c1ncc([N+](=O)[O-])c[nH+]1	O=C(c1ccccc1)c1ncc([N+](=O)[O-])cn1	mol25816	O=C(c1ccccc1)c1ncc([N+](=O)[O-])cn1
3.19	AttenGpKa training set	1	0	Nc1[nH+]c(O)ncc1NC(=O)C(F)(F)F,Nc1nc(O)[nH+]cc1NC(=O)C(F)(F)F,Nc1nc([OH2+])ncc1NC(=O)C(F)(F)F,[NH3+]c1nc(O)ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1NC(=[OH+])C(F)(F)F	Nc1nc(O)ncc1NC(=O)C(F)(F)F,[NH3+]c1nc([O-])ncc1NC(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
7.58	AttenGpKa training set	0	-1	Nc1nc(O)ncc1NC(=O)C(F)(F)F,[NH3+]c1nc([O-])ncc1NC(=O)C(F)(F)F	Nc1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1NC(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
12.77	AttenGpKa training set	-1	-2	Nc1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc(O)ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1NC(=O)C(F)(F)F	[NH-]c1nc([O-])ncc1NC(=O)C(F)(F)F,Nc1nc([O-])ncc1[N-]C(=O)C(F)(F)F,[NH-]c1nc(O)ncc1[N-]C(=O)C(F)(F)F	mol25818	Nc1nc(O)ncc1NC(=O)C(F)(F)F
2.61	AttenGpKa training set	1	0	CCOC(=O)C(=O)NCc1nccnc1[NH3+],CCOC(=[OH+])C(=O)NCc1nccnc1N,CCOC(=O)C(=[OH+])NCc1nccnc1N,CCOC(=O)C(=O)NCc1ncc[nH+]c1N,CCOC(=O)C(=O)NCc1[nH+]ccnc1N	CCOC(=O)C(=O)NCc1nccnc1N	mol25820	CCOC(=O)C(=O)NCc1nccnc1N
4.0	AttenGpKa training set	1	0	CC[NH2+]c1nc(N[C@H](C)CC)nc(OC)n1,CCNc1nc(OC)nc(N[C@H](C)CC)[nH+]1,CCNc1nc(N[C@H](C)CC)nc(OC)[nH+]1,CCNc1nc(N[C@H](C)CC)[nH+]c(OC)n1,CCNc1nc([NH2+][C@H](C)CC)nc(OC)n1	CCNc1nc(N[C@H](C)CC)nc(OC)n1	mol25821	CCNc1nc(NC(C)CC)nc(OC)n1
4.2	AttenGpKa training set	1	0	CCNc1nc(NC(C)(C)C)nc(OC)[nH+]1,CCNc1nc(NC(C)(C)C)[nH+]c(OC)n1,CCNc1nc(OC)nc(NC(C)(C)C)[nH+]1,CCNc1nc([NH2+]C(C)(C)C)nc(OC)n1,CC[NH2+]c1nc(NC(C)(C)C)nc(OC)n1	CCNc1nc(NC(C)(C)C)nc(OC)n1	mol25822	CCNc1nc(NC(C)(C)C)nc(OC)n1
1.6	AttenGpKa training set	1	0	CC(C)Nc1nc(Cl)[nH+]c(NC2CC2)n1,CC(C)Nc1nc(NC2CC2)nc(Cl)[nH+]1,CC(C)Nc1nc(Cl)nc(NC2CC2)[nH+]1,CC(C)Nc1nc(Cl)nc([NH2+]C2CC2)n1,CC(C)[NH2+]c1nc(Cl)nc(NC2CC2)n1	CC(C)Nc1nc(Cl)nc(NC2CC2)n1	mol25823	CC(C)Nc1nc(Cl)nc(NC2CC2)n1
4.1	AttenGpKa training set	1	0	CCNc1nc(NC(C)C)[nH+]c(SC)n1,CC[NH2+]c1nc(NC(C)C)nc(SC)n1,CCNc1nc(SC)nc(NC(C)C)[nH+]1,CCNc1nc([NH2+]C(C)C)nc(SC)n1,CCNc1nc(NC(C)C)nc(SC)[nH+]1	CCNc1nc(NC(C)C)nc(SC)n1	mol25824	CCNc1nc(NC(C)C)nc(SC)n1
2.0	AttenGpKa training set	1	0	CCNc1nc(Cl)nc([NH2+]C(C)(C)C)n1,CCNc1nc(Cl)nc(NC(C)(C)C)[nH+]1,CC[NH2+]c1nc(Cl)nc(NC(C)(C)C)n1,CCNc1nc(NC(C)(C)C)nc(Cl)[nH+]1,CCNc1nc(Cl)[nH+]c(NC(C)(C)C)n1	CCNc1nc(Cl)nc(NC(C)(C)C)n1	mol25827	CCNc1nc(Cl)nc(NC(C)(C)C)n1
1.95	AttenGpKa training set	2	1	CCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1C	CCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1C,CCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1C	mol25829	CCc1nc(C(C)(C)C)nc(C(C)(C)C)c1C
1.9	AttenGpKa training set	3	2	Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc(Nc2nc(N)[nH+]c([NH3+])n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH2+]c2nc(N)[nH+]c(N)n2)nc(N)[nH+]1,Nc1nc(N)nc(Nc2nc(N)[nH+]c([NH3+])[nH+]2)n1,Nc1nc(Nc2nc([NH3+])nc([NH3+])n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)nc([NH2+]c2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(Nc2nc(N)[nH+]c(N)[nH+]2)nc(N)[nH+]1,Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c(N)[nH+]2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)[nH+]c(N)[nH+]2)n1,Nc1nc([NH3+])[nH+]c(Nc2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc([NH3+])nc([NH2+]c2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)nc([NH3+])[nH+]2)n1,Nc1nc(N)[nH+]c([NH2+]c2nc(N)nc(N)[nH+]2)n1,Nc1nc(Nc2[nH+]c(N)nc(N)[nH+]2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])[nH+]2)n1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(Nc2nc([NH3+])nc(N)[nH+]2)nc(N)[nH+]1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)[nH+]2)n1	Nc1nc(N)nc(Nc2nc(N)[nH+]c(N)[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2nc(N)nc([NH3+])[nH+]2)n1,Nc1nc(N)nc([NH2+]c2nc(N)nc(N)[nH+]2)n1,Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)n2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)nc([NH3+])n2)n1,Nc1nc(Nc2nc(N)[nH+]c(N)n2)nc(N)[nH+]1,Nc1nc(N)nc([NH2+]c2nc(N)nc([NH3+])n2)n1,Nc1nc([NH3+])nc(Nc2nc(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc([NH3+])nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2nc(N)[nH+]c([NH3+])n2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)nc(N)[nH+]2)n1,Nc1nc(N)nc(Nc2[nH+]c(N)nc(N)[nH+]2)n1,Nc1nc(N)[nH+]c(Nc2nc(N)[nH+]c(N)n2)n1	mol7621	Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1
4.3	AttenGpKa training set	1	0	CCNc1nc(NC(C)(C)C)[nH+]c(SC)n1,CCNc1nc(NC(C)(C)C)nc(SC)[nH+]1,CCNc1nc([NH2+]C(C)(C)C)nc(SC)n1,CC[NH2+]c1nc(NC(C)(C)C)nc(SC)n1,CCNc1nc(SC)nc(NC(C)(C)C)[nH+]1	CCNc1nc(NC(C)(C)C)nc(SC)n1	mol25831	CCNc1nc(NC(C)(C)C)nc(SC)n1
4.02	AttenGpKa training set	1	0	CC(C)Nc1nc(Nc2ccccc2)nc(O)[nH+]1,CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)[nH+]1,CC(C)Nc1nc(O)nc([NH2+]c2ccccc2)n1,CC(C)[NH2+]c1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)[nH+]1,CC(C)Nc1nc(O)[nH+]c(Nc2ccccc2)n1,CC(C)[NH2+]c1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc([OH2+])nc(Nc2ccccc2)n1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)[nH+]1	CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)[nH+]1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1
9.49	AttenGpKa training set	0	-1	CC(C)Nc1nc([O-])nc([NH2+]c2ccccc2)n1,CC(C)Nc1nc(O)nc(Nc2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)[nH+]1,CC(C)[NH2+]c1nc([O-])nc(Nc2ccccc2)n1	CC(C)Nc1nc(O)nc([N-]c2ccccc2)n1,CC(C)Nc1nc([O-])nc(Nc2ccccc2)n1,CC(C)[N-]c1nc(O)nc(Nc2ccccc2)n1	mol25832	CC(C)Nc1nc(O)nc(Nc2ccccc2)n1
4.93	AttenGpKa training set	2	1	Nc1nc([NH3+])ncc1/N=[NH+]/c1ccc(Cl)cc1,Nc1ncc(/[NH+]=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(/[NH+]=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1[nH+]c([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])[nH+]1,Nc1nc([NH3+])ncc1/[NH+]=N/c1ccc(Cl)cc1,[NH3+]c1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1[nH+]cc(/N=N/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1nc(N)c(/[NH+]=N/c2ccc(Cl)cc2)c[nH+]1,Nc1nc([NH3+])[nH+]cc1/N=N/c1ccc(Cl)cc1,Nc1nc([NH3+])c(/N=N/c2ccc(Cl)cc2)c[nH+]1,Nc1nc(N)c(/N=[NH+]/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1ncc(/[NH+]=N/c2ccc(Cl)cc2)c(N)[nH+]1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c([NH3+])n1	Nc1nc([NH3+])ncc1/N=N/c1ccc(Cl)cc1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c([NH3+])n1,Nc1ncc(/N=[NH+]/c2ccc(Cl)cc2)c(N)n1,Nc1nc(N)c(/N=N/c2ccc(Cl)cc2)c[nH+]1,Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)[nH+]1	mol25833	Nc1ncc(/N=N/c2ccc(Cl)cc2)c(N)n1
1.07	AttenGpKa training set	2	1	CC(C)(C)c1cc(C(C)(C)C)[nH+]c(C(C)(C)C)[nH+]1	CC(C)(C)c1cc(C(C)(C)C)[nH+]c(C(C)(C)C)n1	mol25834	CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1
3.81	AttenGpKa training set	1	0	CCSc1nc(NC(C)C)nc([NH2+]C(C)C)n1,CCSc1nc(NC(C)C)[nH+]c(NC(C)C)n1,CCSc1nc(NC(C)C)nc(NC(C)C)[nH+]1	CCSc1nc(NC(C)C)nc(NC(C)C)n1	mol25835	CCSc1nc(NC(C)C)nc(NC(C)C)n1
4.0	AttenGpKa training set	1	0	CCNc1nc(SC)nc(N[C@@H](C)C(C)C)[nH+]1,CCNc1nc([NH2+][C@@H](C)C(C)C)nc(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)[nH+]c(SC)n1,CCNc1nc(N[C@@H](C)C(C)C)nc(SC)[nH+]1,CC[NH2+]c1nc(N[C@@H](C)C(C)C)nc(SC)n1	CCNc1nc(N[C@@H](C)C(C)C)nc(SC)n1	mol25836	CCNc1nc(NC(C)C(C)C)nc(SC)n1
1.68	AttenGpKa training set	2	1	CCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC	CCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC,CCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CC	mol25837	CCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CC
4.24	AttenGpKa training set	1	0	COc1ccc(Nc2nc(N)[nH+]c(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc(O)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH3+])[nH+]2)cc1OC,COc1ccc(Nc2nc(N)nc(O)[nH+]2)cc1OC,COc1ccc(Nc2nc(O)nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc(N)nc([OH2+])n2)cc1OC,COc1ccc([NH2+]c2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc(O)n2)cc1OC	COc1ccc(Nc2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc(Nc2nc(N)nc(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc([O-])n2)cc1OC	mol25838	COc1ccc(Nc2nc(N)nc(O)n2)cc1OC
9.78	AttenGpKa training set	0	-1	COc1ccc(Nc2nc([O-])nc(N)[nH+]2)cc1OC,COc1ccc(Nc2nc([NH3+])nc([O-])n2)cc1OC,COc1ccc(Nc2nc(N)nc(O)n2)cc1OC,COc1ccc([NH2+]c2nc(N)nc([O-])n2)cc1OC	COc1ccc(Nc2nc(N)nc([O-])n2)cc1OC,COc1ccc([N-]c2nc(N)nc(O)n2)cc1OC,COc1ccc(Nc2nc([NH-])nc(O)n2)cc1OC	mol25838	COc1ccc(Nc2nc(N)nc(O)n2)cc1OC
1.6	AttenGpKa training set	2	1	CCCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CCC	CCCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CCC,CCCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CCC	mol25844	CCCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CCC
4.29	AttenGpKa training set	1	0	COc1ccc(Nc2nc(NC(C)C)nc(O)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)[nH+]c(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc([OH2+])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)[nH+]2)cc1OC,COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC
9.73	AttenGpKa training set	0	-1	COc1ccc([NH2+]c2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc([NH2+]C(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc([O-])nc(NC(C)C)[nH+]2)cc1OC	COc1ccc(Nc2nc([O-])nc(NC(C)C)n2)cc1OC,COc1ccc([N-]c2nc(O)nc(NC(C)C)n2)cc1OC,COc1ccc(Nc2nc(O)nc([N-]C(C)C)n2)cc1OC	mol25845	COc1ccc(Nc2nc(O)nc(NC(C)C)n2)cc1OC
2.07	AttenGpKa training set	1	0	CC(C)Nc1nc(NC2CC2)[nH+]c(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(ON2C(=O)CCC2=O)nc(NC2CC2)[nH+]1,CC(C)[NH2+]c1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc([NH2+]C2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)[nH+]1,CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=[OH+])n1	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1	mol25846	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1
4.48	AttenGpKa training set	1	0	COc1cc(C(=[OH+])c2cnc(N)nc2N)cc(OC)c1Cl,COc1cc(C(=O)c2cnc(N)[nH+]c2N)cc(OC)c1Cl,COc1cc(C(=O)c2cnc(N)nc2[NH3+])cc(OC)c1Cl,COc1cc(C(=O)c2cnc([NH3+])nc2N)cc(OC)c1Cl,COc1cc(C(=O)c2c[nH+]c(N)nc2N)cc(OC)c1Cl	COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl	mol25847	COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1Cl
7.0	AttenGpKa training set	2	1	CC(C)NC1=N[C@H](ON2C(=[OH+])CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=N[C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=[NH+]1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1	CC(C)NC1=N[C@H](ON2C(=O)CCC2=[OH+])NC(NC2CC2)=N1,CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=N1,CC(C)NC1=N[C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1	mol25848	CC(C)NC1=NC(ON2C(=O)CCC2=O)NC(NC2CC2)=N1
7.6	AttenGpKa training set	1	0	CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=[NH+]1,CC(C)NC1=[NH+][C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1,CC(C)NC1=N[C@@H](ON2CCCCC2=[OH+])NC(NC2CC2)=N1	CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1	mol25849	CC(C)NC1=NC(ON2CCCCC2=O)NC(NC2CC2)=N1
4.98	AttenGpKa training set	1	0	Nc1nc([NH3+])cc(SCC(=O)c2ccc(Br)cc2)n1,Nc1cc(SCC(=[OH+])c2ccc(Br)cc2)nc(N)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)[nH+]c(N)n1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)[nH+]1,Nc1cc(SCC(=O)c2ccc(Br)cc2)nc([NH3+])n1	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1	mol25850	Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1
2.5	AttenGpKa training set	1	0	COC[NH2+]c1nc(N(COC)COC)nc(N(COC)COC)n1,COCNc1nc(N(COC)COC)nc(N(COC)COC)[nH+]1,COCNc1nc(N(COC)COC)nc([NH+](COC)COC)n1,COCNc1nc(N(COC)COC)[nH+]c(N(COC)COC)n1	COCNc1nc(N(COC)COC)nc(N(COC)COC)n1	mol25851	COCNc1nc(N(COC)COC)nc(N(COC)COC)n1
1.7	AttenGpKa training set	1	0	COCN(COC)c1nc(N(COC)COC)nc([NH+](COC)COC)n1,COCN(COC)c1nc(N(COC)COC)[nH+]c(N(COC)COC)n1	COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1	mol25856	COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
4.7	AttenGpKa training set	1	0	Cc1cc(N)[nH+][nH]1,Cc1cc([NH3+])n[nH]1	Cc1cc(N)n[nH]1	mol25857	Cc1cc(N)n[nH]1
6.37	AttenGpKa training set	1	0	OCn1cc[nH+]c1	OCn1ccnc1	mol25858	OCn1ccnc1
8.45	AttenGpKa training set	1	0	NCCn1cc[nH+]c1,[NH3+]CCn1ccnc1	NCCn1ccnc1	mol25859	NCCn1ccnc1
5.9	AttenGpKa training set	2	1	[NH3+]CCn1cc[nH+]c1	NCCn1cc[nH+]c1,[NH3+]CCn1ccnc1	mol25859	NCCn1ccnc1
5.32	AttenGpKa training set	-1	-2	O=C([O-])c1nnn[nH]1,O=C(O)c1nnn[n-]1	O=C([O-])c1nnn[n-]1	mol25860	O=C(O)c1nnn[nH]1
-2.99	AttenGpKa training set	1	0	OC(=[OH+])c1nnn[nH]1,O=C(O)c1nn[nH+][nH]1,O=C([O-])c1[nH][nH+]n[nH+]1,O=C([O-])c1[nH]n[nH+][nH+]1,O=C([O-])c1n[nH+][nH+][nH]1,O=C(O)c1[nH]nn[nH+]1,O=C(O)c1n[nH+]n[nH]1	O=C([O-])c1[nH]nn[nH+]1,O=C([O-])c1n[nH+]n[nH]1,O=C(O)c1nnn[nH]1,O=C([O-])c1nn[nH+][nH]1	mol25860	O=C(O)c1nnn[nH]1
14.98	AttenGpKa training set	-1	-2	[O-]C(O)n1ccnc1,[O-]C([O-])n1cc[nH+]c1	[O-]C([O-])n1ccnc1	mol25862	OC(O)n1ccnc1
7.27	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
8.47	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
10.07	AttenGpKa training set	0	-1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	[O-]C(O)n1ccnc1,[O-]C([O-])n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
6.03	AttenGpKa training set	1	0	OC(O)n1cc[nH+]c1	OC(O)n1ccnc1,[O-]C(O)n1cc[nH+]c1	mol25862	OC(O)n1ccnc1
9.63	AttenGpKa training set	1	0	[NH3+]CCCn1ccnc1,NCCCn1cc[nH+]c1	NCCCn1ccnc1	mol25864	NCCCn1ccnc1
6.5	AttenGpKa training set	2	1	[NH3+]CCCn1cc[nH+]c1	[NH3+]CCCn1ccnc1,NCCCn1cc[nH+]c1	mol25864	NCCCn1ccnc1
6.4	AttenGpKa training set	1	0	CCOCn1cc[nH+]c1	CCOCn1ccnc1	mol25866	CCOCn1ccnc1
10.25	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])n[nH]1	Cc1cc([N+](=O)[O-])n[n-]1	mol25867	Cc1cc([N+](=O)[O-])n[nH]1
15.63	AttenGpKa training set	-1	-2	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	CC([O-])([O-])n1ccnc1	mol25868	CC(O)(O)n1ccnc1
7.27	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
9.12	AttenGpKa training set	0	-1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
10.72	AttenGpKa training set	0	-1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
6.03	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC([O-])(O)n1cc[nH+]c1,CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
-3.79	AttenGpKa training set	2	1	CC1=[NH+]N(C)C(=[OH+])C1(C)C	CC1=[NH+]N(C)C(=O)C1(C)C	mol6874	CC1=NN(C)C(=O)C1(C)C
3.9	AttenGpKa training set	0	-1	Cc1ccsc1C(=O)O	Cc1ccsc1C(=O)[O-]	mol25873	Cc1ccsc1C(=O)O
3.18	AttenGpKa training set	0	-1	O=C(O)c1ccc(CO)o1	O=C([O-])c1ccc(CO)o1,O=C(O)c1ccc([CH-]O)o1,O=C(O)c1ccc(C[O-])o1	mol25874	O=C(O)c1ccc(CO)o1
7.17	AttenGpKa training set	1	0	CCO[C@@H](O)n1cc[nH+]c1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	mol25877	CCOC(O)n1ccnc1
9.1	AttenGpKa training set	0	-1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	CCO[C@@H]([O-])n1ccnc1	mol25877	CCOC(O)n1ccnc1
10.69	AttenGpKa training set	0	-1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	CCO[C@@H]([O-])n1ccnc1	mol25877	CCOC(O)n1ccnc1
5.93	AttenGpKa training set	1	0	CCO[C@@H](O)n1cc[nH+]c1	CCO[C@@H]([O-])n1cc[nH+]c1,CCO[C@@H](O)n1ccnc1	mol25877	CCOC(O)n1ccnc1
2.6	AttenGpKa training set	0	-1	[NH3+]c1nnn(CC(=O)[O-])n1,Nc1n[nH+]n(CC(=O)[O-])n1,Nc1nn(CC(=O)[O-])n[nH+]1,Nc1nnn(CC(=O)O)n1,Nc1nnn(CC(=O)[O-])[nH+]1	Nc1nnn(CC(=O)[O-])n1,Nc1nnn([CH-]C(=O)O)n1,[NH-]c1nnn(CC(=O)O)n1	mol25878	Nc1nnn(CC(=O)O)n1
2.83	AttenGpKa training set	0	-1	O=C(O)c1ccc(Cl)o1	O=C([O-])c1ccc(Cl)o1	mol25880	O=C(O)c1ccc(Cl)o1
3.11	AttenGpKa training set	0	-1	O=C(O)c1sccc1F	O=C([O-])c1sccc1F	mol25881	O=C(O)c1sccc1F
4.25	AttenGpKa training set	0	-1	COc1ccsc1C(=O)O	COc1ccsc1C(=O)[O-]	mol25884	COc1ccsc1C(=O)O
7.17	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	mol25888	CCOC(C)(O)n1ccnc1
9.74	AttenGpKa training set	0	-1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	CCO[C@@](C)([O-])n1ccnc1	mol25888	CCOC(C)(O)n1ccnc1
5.93	AttenGpKa training set	1	0	CCO[C@@](C)(O)n1cc[nH+]c1	CCO[C@@](C)(O)n1ccnc1,CCO[C@@](C)([O-])n1cc[nH+]c1	mol25888	CCOC(C)(O)n1ccnc1
11.34	AttenGpKa training set	0	-1	CCO[C@](C)(O)N1C=NCC1,CCO[C@](C)([O-])N1C=[NH+]CC1	CCO[C@](C)([O-])N1C=NCC1	mol25889	CCOC(C)(O)N1C=NCC1
-3.18	AttenGpKa training set	2	1	Cc1ccc(-n2c[nH+][nH+]n2)cc1,Cc1ccc(-n2c[nH+]n[nH+]2)cc1,Cc1ccc(-n2cn[nH+][nH+]2)cc1	Cc1ccc(-n2cnn[nH+]2)cc1,Cc1ccc(-n2c[nH+]nn2)cc1,Cc1ccc(-n2cn[nH+]n2)cc1	mol25892	Cc1ccc(-n2cnnn2)cc1
3.35	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(C(=O)O)o1	CC(C)(C)c1ccc(C(=O)[O-])o1	mol25897	CC(C)(C)c1ccc(C(=O)O)o1
3.62	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)O)s1	CC(C)c1ccc(C(=O)[O-])s1	mol25898	CC(C)c1ccc(C(=O)O)s1
5.97	AttenGpKa training set	1	0	CCOC(OCC)n1cc[nH+]c1	CCOC(OCC)n1ccnc1	mol25899	CCOC(OCC)n1ccnc1
3.34	AttenGpKa training set	1	0	O=C(c1ccccc1)n1cc[nH+]c1,[OH+]=C(c1ccccc1)n1ccnc1	O=C(c1ccccc1)n1ccnc1	mol25901	O=C(c1ccccc1)n1ccnc1
3.51	AttenGpKa training set	0	-1	CSc1ccc(C(=O)O)s1	CSc1ccc(C(=O)[O-])s1	mol25904	CSc1ccc(C(=O)O)s1
3.86	AttenGpKa training set	0	-1	CSc1ccsc1C(=O)O	CSc1ccsc1C(=O)[O-]	mol25905	CSc1ccsc1C(=O)O
-2.9	AttenGpKa training set	1	0	Cc1ccc(-c2nn(C)n[nH+]2)cc1,Cc1ccc(-c2nnn(C)[nH+]2)cc1,Cc1ccc(-c2n[nH+]n(C)n2)cc1	Cc1ccc(-c2nnn(C)n2)cc1	mol25906	Cc1ccc(-c2nnn(C)n2)cc1
-3.18	AttenGpKa training set	1	0	Cc1ccccc1-c1n[nH+]n(C)n1,Cc1ccccc1-c1nn(C)n[nH+]1,Cc1ccccc1-c1nnn(C)[nH+]1	Cc1ccccc1-c1nnn(C)n1	mol25907	Cc1ccccc1-c1nnn(C)n1
-2.17	AttenGpKa training set	1	0	Cc1ccc(-c2nn[nH+]n2C)cc1,Cc1ccc(-c2n[nH+]nn2C)cc1,Cc1ccc(-c2[nH+]nnn2C)cc1	Cc1ccc(-c2nnnn2C)cc1	mol25908	Cc1ccc(-c2nnnn2C)cc1
-2.34	AttenGpKa training set	1	0	Cc1cccc(-c2nn[nH+]n2C)c1,Cc1cccc(-c2n[nH+]nn2C)c1,Cc1cccc(-c2[nH+]nnn2C)c1	Cc1cccc(-c2nnnn2C)c1	mol25909	Cc1cccc(-c2nnnn2C)c1
-3.2	AttenGpKa training set	1	0	Cc1cccc(-c2n[nH+]n(C)n2)c1,Cc1cccc(-c2nnn(C)[nH+]2)c1,Cc1cccc(-c2nn(C)n[nH+]2)c1	Cc1cccc(-c2nnn(C)n2)c1	mol25910	Cc1cccc(-c2nnn(C)n2)c1
-2.56	AttenGpKa training set	1	0	Clc1ccc(-c2[nH]nn[nH+]2)cc1,Clc1ccc(-c2nn[nH+][nH]2)cc1,Clc1ccc(-c2n[nH+]n[nH]2)cc1	Clc1ccc(-c2nnn[nH]2)cc1	mol25923	Clc1ccc(-c2nnn[nH]2)cc1
-3.7	AttenGpKa training set	2	1	Clc1ccc(-n2c[nH+][nH+]n2)cc1,Clc1ccc(-n2c[nH+]n[nH+]2)cc1,Clc1ccc(-n2cn[nH+][nH+]2)cc1	Clc1ccc(-n2cnn[nH+]2)cc1,Clc1ccc(-n2c[nH+]nn2)cc1,Clc1ccc(-n2cn[nH+]n2)cc1	mol25924	Clc1ccc(-n2cnnn2)cc1
-3.73	AttenGpKa training set	2	1	Clc1cccc(-n2c[nH+]n[nH+]2)c1,Clc1cccc(-n2cn[nH+][nH+]2)c1,Clc1cccc(-n2c[nH+][nH+]n2)c1	Clc1cccc(-n2cnn[nH+]2)c1,Clc1cccc(-n2c[nH+]nn2)c1,Clc1cccc(-n2cn[nH+]n2)c1	mol25925	Clc1cccc(-n2cnnn2)c1
2.84	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)o1	O=C([O-])c1ccc(Br)o1	mol25930	O=C(O)c1ccc(Br)o1
2.92	AttenGpKa training set	0	-1	C[S@@+](O)c1ccsc1C(=O)[O-],C[S@@+]([O-])c1ccsc1C(=O)O	C[S@@+]([O-])c1ccsc1C(=O)[O-]	mol25931	C[S+]([O-])c1ccsc1C(=O)O
14.64	AttenGpKa training set	-1	-2	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	[O-]C([O-])(c1ccccc1)n1ccnc1	mol25932	OC(O)(c1ccccc1)n1ccnc1
7.05	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
8.13	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
9.73	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
5.8	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1,[O-]C(O)(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
-2.72	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]n(C)n2)cc1,COc1ccc(-c2nnn(C)[nH+]2)cc1,COc1ccc(-c2nn(C)n[nH+]2)cc1	COc1ccc(-c2nnn(C)n2)cc1	mol25933	COc1ccc(-c2nnn(C)n2)cc1
-1.98	AttenGpKa training set	1	0	COc1ccc(-c2n[nH+]nn2C)cc1,COc1ccc(-c2nn[nH+]n2C)cc1,COc1ccc(-c2[nH+]nnn2C)cc1	COc1ccc(-c2nnnn2C)cc1	mol25934	COc1ccc(-c2nnnn2C)cc1
-2.75	AttenGpKa training set	1	0	Cn1nn[nH+]c1-c1ccc(Cl)cc1,Cn1n[nH+]nc1-c1ccc(Cl)cc1,Cn1[nH+]nnc1-c1ccc(Cl)cc1	Cn1nnnc1-c1ccc(Cl)cc1	mol25948	Cn1nnnc1-c1ccc(Cl)cc1
-3.46	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2ccc(Cl)cc2)n1,Cn1nnc(-c2ccc(Cl)cc2)[nH+]1,Cn1nc(-c2ccc(Cl)cc2)n[nH+]1	Cn1nnc(-c2ccc(Cl)cc2)n1	mol25949	Cn1nnc(-c2ccc(Cl)cc2)n1
-4.02	AttenGpKa training set	2	1	CC1=[NH+]N(c2ccccc2)C(=[OH+])C1(C)C	CC1=[NH+]N(c2ccccc2)C(=O)C1(C)C	mol6878	CC1=NN(c2ccccc2)C(=O)C1(C)C
6.91	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
8.58	AttenGpKa training set	0	-1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
10.18	AttenGpKa training set	0	-1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
5.66	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@]([O-])(c1ccccc1)n1cc[nH+]c1,CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
-4.1	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1,Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1	Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1	mol25962	Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
-3.99	AttenGpKa training set	1	0	Cn1nnc(-c2cccc([N+](=O)[O-])c2)[nH+]1,Cn1nc(-c2cccc([N+](=O)[O-])c2)n[nH+]1,Cn1n[nH+]c(-c2cccc([N+](=O)[O-])c2)n1	Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1	mol25963	Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1
-3.63	AttenGpKa training set	1	0	Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1	Cn1nnnc1-c1cccc([N+](=O)[O-])c1	mol25964	Cn1nnnc1-c1cccc([N+](=O)[O-])c1
3.24	AttenGpKa training set	0	-1	O=C(O)c1sccc1Br	O=C([O-])c1sccc1Br	mol25965	O=C(O)c1sccc1Br
2.81	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccc(C(=O)O)s1	CS(=O)(=O)c1ccc(C(=O)[O-])s1	mol25966	CS(=O)(=O)c1ccc(C(=O)O)s1
2.56	AttenGpKa training set	0	-1	CS(=O)(=O)c1ccsc1C(=O)O	CS(=O)(=O)c1ccsc1C(=O)[O-]	mol25967	CS(=O)(=O)c1ccsc1C(=O)O
3.93	AttenGpKa training set	1	0	C[NH+](C)CCc1ccccc1-c1nnn[nH]1,CN(C)CCc1ccccc1-c1n[nH+]n[nH]1,CN(C)CCc1ccccc1-c1[nH]nn[nH+]1,CN(C)CCc1ccccc1-c1nn[nH+][nH]1	CN(C)CCc1ccccc1-c1nnn[nH]1	mol25979	CN(C)CCc1ccccc1-c1nnn[nH]1
-2.96	AttenGpKa training set	2	1	c1ccc(-c2[nH+][nH+]nn2-c2ccccc2)cc1,c1ccc(-c2n[nH+][nH+]n2-c2ccccc2)cc1,c1ccc(-c2[nH+]n[nH+]n2-c2ccccc2)cc1	c1ccc(-c2n[nH+]nn2-c2ccccc2)cc1,c1ccc(-c2nn[nH+]n2-c2ccccc2)cc1,c1ccc(-c2[nH+]nnn2-c2ccccc2)cc1	mol25992	c1ccc(-c2nnnn2-c2ccccc2)cc1
-3.7	AttenGpKa training set	2	1	Brc1cccc(-n2c[nH+][nH+]n2)c1,Brc1cccc(-n2c[nH+]n[nH+]2)c1,Brc1cccc(-n2cn[nH+][nH+]2)c1	Brc1cccc(-n2c[nH+]nn2)c1,Brc1cccc(-n2cn[nH+]n2)c1,Brc1cccc(-n2cnn[nH+]2)c1	mol25995	Brc1cccc(-n2cnnn2)c1
4.49	AttenGpKa training set	0	-1	CCOC(=O)c1cc([O-])n(-c2ccccc2)[nH+]1,CCOC(=O)c1cc(O)n(-c2ccccc2)n1	CCOC(=O)c1cc([O-])n(-c2ccccc2)n1	mol25999	CCOC(=O)c1cc(O)n(-c2ccccc2)n1
-2.57	AttenGpKa training set	1	0	Cc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	Cc1ccc(-n2nnnc2-c2ccccc2)cc1	mol26004	Cc1ccc(-n2nnnc2-c2ccccc2)cc1
-3.89	AttenGpKa training set	1	0	Cn1n[nH+]c(-c2cccc(Br)c2)n1,Cn1nnc(-c2cccc(Br)c2)[nH+]1,Cn1nc(-c2cccc(Br)c2)n[nH+]1	Cn1nnc(-c2cccc(Br)c2)n1	mol26005	Cn1nnc(-c2cccc(Br)c2)n1
-3.41	AttenGpKa training set	1	0	Cn1nnc(-c2ccc(Br)cc2)[nH+]1,Cn1nc(-c2ccc(Br)cc2)n[nH+]1,Cn1n[nH+]c(-c2ccc(Br)cc2)n1	Cn1nnc(-c2ccc(Br)cc2)n1	mol26006	Cn1nnc(-c2ccc(Br)cc2)n1
-2.75	AttenGpKa training set	1	0	Cn1nn[nH+]c1-c1ccc(Br)cc1,Cn1[nH+]nnc1-c1ccc(Br)cc1,Cn1n[nH+]nc1-c1ccc(Br)cc1	Cn1nnnc1-c1ccc(Br)cc1	mol26007	Cn1nnnc1-c1ccc(Br)cc1
-5.22	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C([O-])Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C([O-])Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1	mol26015	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
-4.41	AttenGpKa training set	2	1	O=C(O)Cn1[nH+]n[nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc([N+](=O)[O-])cc1	O=C([O-])Cn1[nH+][nH+]nc1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1nn[nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1[nH+]nnc1-c1ccc([N+](=O)[O-])cc1,O=C(O)Cn1n[nH+]nc1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc([N+](=O)[O-])cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc([N+](=O)[O-])cc1	mol26017	O=C(O)Cn1nnnc1-c1ccc([N+](=O)[O-])cc1
8.12	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1
5.56	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1
-2.2	AttenGpKa training set	1	0	COc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,COc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,COc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	COc1ccc(-n2nnnc2-c2ccccc2)cc1	mol26022	COc1ccc(-n2nnnc2-c2ccccc2)cc1
6.65	AttenGpKa training set	-1	-2	Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)n1,Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1	Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)n1	mol26023	Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1
1.07	AttenGpKa training set	0	-1	Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)[nH+]1,Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1	Cc1cc([O-])n(-c2ccc(S(=O)(=O)O)cc2)n1,Cc1cc(O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1,Cc1cc([O-])n(-c2ccc(S(=O)(=O)[O-])cc2)[nH+]1	mol26023	Cc1cc(O)n(-c2ccc(S(=O)(=O)O)cc2)n1
3.37	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)s1	O=C([O-])c1ccc(I)s1	mol26024	O=C(O)c1ccc(I)s1
3.26	AttenGpKa training set	0	-1	O=C(O)c1sccc1I	O=C([O-])c1sccc1I	mol26025	O=C(O)c1sccc1I
-3.2	AttenGpKa training set	2	1	Clc1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1,Clc1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1,Clc1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1	Clc1cccc(-n2nn[nH+]c2-c2ccccc2)c1,Clc1cccc(-n2[nH+]nnc2-c2ccccc2)c1,Clc1cccc(-n2n[nH+]nc2-c2ccccc2)c1	mol26030	Clc1cccc(-n2nnnc2-c2ccccc2)c1
-3.08	AttenGpKa training set	2	1	Clc1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1,Clc1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1	Clc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	mol26031	Clc1ccc(-n2nnnc2-c2ccccc2)cc1
-3.51	AttenGpKa training set	2	1	O=[N+]([O-])c1cccc(-n2[nH+]n[nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2n[nH+][nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2[nH+][nH+]nc2-c2ccccc2)c1	O=[N+]([O-])c1cccc(-n2[nH+]nnc2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2nn[nH+]c2-c2ccccc2)c1,O=[N+]([O-])c1cccc(-n2n[nH+]nc2-c2ccccc2)c1	mol26037	O=[N+]([O-])c1cccc(-n2nnnc2-c2ccccc2)c1
-3.66	AttenGpKa training set	2	1	O=[N+]([O-])c1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1	O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2ccccc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2ccccc2)cc1	mol26038	O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1
-4.54	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1nc(-c2ccc(Br)cc2)n[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1,OC(=[OH+])Cn1n[nH+]c(-c2ccc(Br)cc2)n1,O=C(O)Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1	O=C([O-])Cn1nc(-c2ccc(Br)cc2)[nH+][nH+]1,O=C([O-])Cn1n[nH+]c(-c2ccc(Br)cc2)[nH+]1,O=C([O-])Cn1[nH+]nc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nnc(-c2ccc(Br)cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc(Br)cc2)n[nH+]1,OC(=[OH+])Cn1nnc(-c2ccc(Br)cc2)n1,O=C(O)Cn1n[nH+]c(-c2ccc(Br)cc2)n1	mol26039	O=C(O)Cn1nnc(-c2ccc(Br)cc2)n1
-3.63	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1n[nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+]n[nH+]c1-c1ccc(Br)cc1,OC(=[OH+])Cn1[nH+]nnc1-c1ccc(Br)cc1,OC(=[OH+])Cn1n[nH+]nc1-c1ccc(Br)cc1,OC(=[OH+])Cn1nn[nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+][nH+]nc1-c1ccc(Br)cc1	OC(=[OH+])Cn1nnnc1-c1ccc(Br)cc1,O=C([O-])Cn1[nH+]n[nH+]c1-c1ccc(Br)cc1,O=C([O-])Cn1n[nH+][nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1[nH+]nnc1-c1ccc(Br)cc1,O=C([O-])Cn1[nH+][nH+]nc1-c1ccc(Br)cc1,O=C(O)Cn1nn[nH+]c1-c1ccc(Br)cc1,O=C(O)Cn1n[nH+]nc1-c1ccc(Br)cc1	mol26040	O=C(O)Cn1nnnc1-c1ccc(Br)cc1
7.58	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
5.43	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@]([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1,C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
-7.32	AttenGpKa training set	4	3	Cc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1	Cc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(C)cc2)cc1,Cc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(C)cc2)cc1	mol26047	Cc1ccc(-n2nnnc2-c2nnnn2-c2ccc(C)cc2)cc1
-7.86	AttenGpKa training set	4	3	Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	Clc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1,Clc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Cl)cc2)cc1	mol26048	Clc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Cl)cc2)cc1
-8.14	AttenGpKa training set	3	2	O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2n[nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2[nH+]nnc2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+][nH+]nn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2nn[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2[nH+]n[nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nn[nH+]c2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2n[nH+]nc2-c2[nH+]nnn2-c2ccc([N+](=O)[O-])cc2)cc1,O=[N+]([O-])c1ccc(-n2nnnc2-c2n[nH+][nH+]n2-c2ccc([N+](=O)[O-])cc2)cc1	mol26049	O=[N+]([O-])c1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
-7.85	AttenGpKa training set	4	3	Brc1ccc(-n2n[nH+][nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+][nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+][nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]n[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1	Brc1ccc(-n2nn[nH+]c2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+][nH+]c2-c2nn[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nn[nH+]c2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+][nH+]nn2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2n[nH+]nc2-c2[nH+]n[nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2nnnc2-c2[nH+][nH+][nH+]n2-c2ccc(Br)cc2)cc1,Brc1ccc(-n2[nH+]nnc2-c2n[nH+][nH+]n2-c2ccc(Br)cc2)cc1	mol26050	Brc1ccc(-n2nnnc2-c2nnnn2-c2ccc(Br)cc2)cc1
1.01	AttenGpKa training set	1	0	O[n+]1ccc2ccccc2c1	[O-][n+]1ccc2ccccc2c1	mol26051	O[n+]1ccc2ccccc2c1
0.78	AttenGpKa training set	1	0	O[n+]1cccc2ccccc21	[O-][n+]1cccc2ccccc21	mol26052	O[n+]1cccc2ccccc21
9.4	AttenGpKa training set	0	-1	Oc1cccc2c1NCCC2,[O-]c1cccc2c1[NH2+]CCC2	[O-]c1cccc2c1NCCC2	mol4467	Oc1cccc2c1NCCC2
5.5	AttenGpKa training set	1	0	Oc1cccc2c1[NH2+]CCC2	Oc1cccc2c1NCCC2,[O-]c1cccc2c1[NH2+]CCC2	mol4467	Oc1cccc2c1NCCC2
3.54	AttenGpKa training set	1	0	[NH3+]c1cc[n+]([O-])c2ccccc12,Nc1cc[n+](O)c2ccccc12	Nc1cc[n+]([O-])c2ccccc12	mol4475	Nc1cc[n+]([O-])c2ccccc12
2.46	AttenGpKa training set	1	0	C[n+]1ccc(O)c2ccccc21	C[n+]1ccc([O-])c2ccccc21,[CH2-][n+]1ccc(O)c2ccccc21	mol26058	C[n+]1ccc(O)c2ccccc21
-1.8	AttenGpKa training set	1	0	C[n+]1ccc2ccccc2c1O	C[n+]1ccc2ccccc2c1[O-],[CH2-][n+]1ccc2ccccc2c1O	mol26059	C[n+]1ccc2ccccc2c1O
-0.71	AttenGpKa training set	1	0	C[n+]1c(O)ccc2ccccc21	[CH2-][n+]1c(O)ccc2ccccc21,C[n+]1c([O-])ccc2ccccc21	mol26060	C[n+]1c(O)ccc2ccccc21
1.03	AttenGpKa training set	1	0	O=[N+]([O-])c1c[nH+]c2ccccc2c1	O=[N+]([O-])c1cnc2ccccc2c1	mol4462	O=[N+]([O-])c1cnc2ccccc2c1
-1.6	AttenGpKa training set	1	0	C[n+]1c(S)ccc2ccccc21	C[n+]1c([S-])ccc2ccccc21,[CH2-][n+]1c(S)ccc2ccccc21	mol26066	C[n+]1c(S)ccc2ccccc21
0.56	AttenGpKa training set	1	0	C[n+]1ccc(S)c2ccccc21	[CH2-][n+]1ccc(S)c2ccccc21,C[n+]1ccc([S-])c2ccccc21	mol26067	C[n+]1ccc(S)c2ccccc21
10.1	AttenGpKa training set	0	-1	[O-][n+]1cccc2c(NO)cccc21,O[N-]c1cccc2c1ccc[n+]2O,[O-]Nc1cccc2c1ccc[n+]2O	[O-][n+]1cccc2c([N-]O)cccc21,[O-]Nc1cccc2c1ccc[n+]2[O-],[O-][N-]c1cccc2c1ccc[n+]2O	mol26068	[O-][n+]1cccc2c(NO)cccc21
1.15	AttenGpKa training set	2	1	O[NH2+]c1cccc2c1ccc[n+]2O	ONc1cccc2c1ccc[n+]2O,[O-][n+]1cccc2c([NH2+]O)cccc21	mol26069	ONc1cccc2c1ccc[n+]2O
1.42	AttenGpKa training set	2	1	O[NH2+]c1ccc2c(ccc[n+]2O)c1	ONc1ccc2c(ccc[n+]2O)c1,[O-][n+]1cccc2cc([NH2+]O)ccc21	mol26070	ONc1ccc2c(ccc[n+]2O)c1
3.04	AttenGpKa training set	1	0	Fc1cc2[nH+]cccc2cc1Cl	Fc1cc2ncccc2cc1Cl	mol26072	Fc1cc2ncccc2cc1Cl
5.55	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12
1.28	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12
9.785	AttenGpKa training set	0	-1	CN([O-])c1cc[n+](O)c2ccccc12,CN(O)c1cc[n+]([O-])c2ccccc12	CN([O-])c1cc[n+]([O-])c2ccccc12	mol26079	CN(O)c1cc[n+]([O-])c2ccccc12
3.22	AttenGpKa training set	1	0	C[NH+](O)c1cc[n+]([O-])c2ccccc12,CN(O)c1cc[n+](O)c2ccccc12	CN([O-])c1cc[n+](O)c2ccccc12,CN(O)c1cc[n+]([O-])c2ccccc12	mol26080	CN(O)c1cc[n+](O)c2ccccc12
3.8	AttenGpKa training set	1	0	CCOC(=O)c1ccc2[nH+]cccc2c1,CCOC(=[OH+])c1ccc2ncccc2c1	CCOC(=O)c1ccc2ncccc2c1	mol26083	CCOC(=O)c1ccc2ncccc2c1
11.8	AttenGpKa training set	-1	-2	[N-]=C(N)Nc1ccc(O)c2ncccc12,N=C([NH-])Nc1ccc(O)c2ncccc12,N=C(N)[N-]c1ccc(O)c2ncccc12,N=C(N)Nc1ccc([O-])c2ncccc12	[N-]=C(N)[N-]c1ccc(O)c2ncccc12,N=C([NH-])[N-]c1ccc(O)c2ncccc12,[N-]=C(N)Nc1ccc([O-])c2ncccc12,[N-]=C([NH-])Nc1ccc(O)c2ncccc12,N=C([NH-])Nc1ccc([O-])c2ncccc12,N=C(N)[N-]c1ccc([O-])c2ncccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
8.89	AttenGpKa training set	1	0	N=C(N)Nc1ccc(O)c2[nH+]cccc12,NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12	N=C(N)Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2ncccc12,N=C(N)Nc1ccc([O-])c2[nH+]cccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
3.97	AttenGpKa training set	2	1	NC(=[NH2+])Nc1ccc(O)c2[nH+]cccc12	N=C(N)Nc1ccc(O)c2[nH+]cccc12,NC(=[NH2+])Nc1ccc(O)c2ncccc12,NC(=[NH2+])Nc1ccc([O-])c2[nH+]cccc12	mol26084	N=C(N)Nc1ccc(O)c2ncccc12
3.36	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2[nH+]cccc2c1,[NH3+]S(=O)(=O)c1ccc2ncccc2c1	NS(=O)(=O)c1ccc2ncccc2c1	mol26090	NS(=O)(=O)c1ccc2ncccc2c1
9.79	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2ncccc2c1	[NH-]S(=O)(=O)c1ccc2ncccc2c1	mol26090	NS(=O)(=O)c1ccc2ncccc2c1
3.2	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc2[nH+]cccc12,[NH3+]S(=O)(=O)c1cccc2ncccc12	NS(=O)(=O)c1cccc2ncccc12	mol26091	NS(=O)(=O)c1cccc2ncccc12
9.61	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc2ncccc12	[NH-]S(=O)(=O)c1cccc2ncccc12	mol26091	NS(=O)(=O)c1cccc2ncccc12
-0.31	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2ccccc2[nH+]1,[NH3+]S(=O)(=O)c1ccc2ccccc2n1	NS(=O)(=O)c1ccc2ccccc2n1	mol26092	NS(=O)(=O)c1ccc2ccccc2n1
9.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2ccccc2n1	[NH-]S(=O)(=O)c1ccc2ccccc2n1	mol26092	NS(=O)(=O)c1ccc2ccccc2n1
1.66	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc2ccc[nH+]c12,[NH3+]S(=O)(=O)c1cccc2cccnc12	NS(=O)(=O)c1cccc2cccnc12	mol26093	NS(=O)(=O)c1cccc2cccnc12
10.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1cccc2cccnc12	[NH-]S(=O)(=O)c1cccc2cccnc12	mol26093	NS(=O)(=O)c1cccc2cccnc12
3.14	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc2ccc[nH+]c2c1,[NH3+]S(=O)(=O)c1ccc2cccnc2c1	NS(=O)(=O)c1ccc2cccnc2c1	mol26094	NS(=O)(=O)c1ccc2cccnc2c1
9.72	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc2cccnc2c1	[NH-]S(=O)(=O)c1ccc2cccnc2c1	mol26094	NS(=O)(=O)c1ccc2cccnc2c1
2.25	AttenGpKa training set	1	0	NS(=O)(=O)c1cc[nH+]c2ccccc12,[NH3+]S(=O)(=O)c1ccnc2ccccc12	NS(=O)(=O)c1ccnc2ccccc12	mol26095	NS(=O)(=O)c1ccnc2ccccc12
8.89	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccnc2ccccc12	[NH-]S(=O)(=O)c1ccnc2ccccc12	mol26095	NS(=O)(=O)c1ccnc2ccccc12
2.05	AttenGpKa training set	1	0	NS(=O)(=O)c1c[nH+]c2ccccc2c1,[NH3+]S(=O)(=O)c1cnc2ccccc2c1	NS(=O)(=O)c1cnc2ccccc2c1	mol26096	NS(=O)(=O)c1cnc2ccccc2c1
9.39	AttenGpKa training set	0	-1	NS(=O)(=O)c1cnc2ccccc2c1	[NH-]S(=O)(=O)c1cnc2ccccc2c1	mol26096	NS(=O)(=O)c1cnc2ccccc2c1
5.17	AttenGpKa training set	1	0	c1ccc(Cc2ccc3ccccc3[nH+]2)cc1	c1ccc(Cc2ccc3ccccc3n2)cc1	mol26103	c1ccc(Cc2ccc3ccccc3n2)cc1
-0.05	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc2ccccc2[nH+]1,C[NH+](C)S(=O)(=O)c1ccc2ccccc2n1	CN(C)S(=O)(=O)c1ccc2ccccc2n1	mol26122	CN(C)S(=O)(=O)c1ccc2ccccc2n1
2.3	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1cccc2cccnc12,CN(C)S(=O)(=O)c1cccc2ccc[nH+]c12	CN(C)S(=O)(=O)c1cccc2cccnc12	mol26123	CN(C)S(=O)(=O)c1cccc2cccnc12
2.88	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1ccc2ccc[nH+]c2c1,C[NH+](C)S(=O)(=O)c1ccc2cccnc2c1	CN(C)S(=O)(=O)c1ccc2cccnc2c1	mol26124	CN(C)S(=O)(=O)c1ccc2cccnc2c1
3.07	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1ccc2ncccc2c1,CN(C)S(=O)(=O)c1ccc2[nH+]cccc2c1	CN(C)S(=O)(=O)c1ccc2ncccc2c1	mol26125	CN(C)S(=O)(=O)c1ccc2ncccc2c1
2.68	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1cccc2[nH+]cccc12,C[NH+](C)S(=O)(=O)c1cccc2ncccc12	CN(C)S(=O)(=O)c1cccc2ncccc12	mol26126	CN(C)S(=O)(=O)c1cccc2ncccc12
1.75	AttenGpKa training set	1	0	CN(C)S(=O)(=O)c1cc[nH+]c2ccccc12,C[NH+](C)S(=O)(=O)c1ccnc2ccccc12	CN(C)S(=O)(=O)c1ccnc2ccccc12	mol26127	CN(C)S(=O)(=O)c1ccnc2ccccc12
1.94	AttenGpKa training set	1	0	C[NH+](C)S(=O)(=O)c1cnc2ccccc2c1,CN(C)S(=O)(=O)c1c[nH+]c2ccccc2c1	CN(C)S(=O)(=O)c1cnc2ccccc2c1	mol26128	CN(C)S(=O)(=O)c1cnc2ccccc2c1
2.83	AttenGpKa training set	1	0	Clc1cc(Br)cc2[nH+]cccc12	Clc1cc(Br)cc2ncccc12	mol26130	Clc1cc(Br)cc2ncccc12
11.53	AttenGpKa training set	0	-1	CCCC/C(=C\c1ccc2ccc[nH+]c2c1[O-])CC,CCCC/C(=C\c1ccc2cccnc2c1O)CC	CCCC/C(=C\c1ccc2cccnc2c1[O-])CC	mol26138	CCCC/C(=C\c1ccc2cccnc2c1O)CC
3.67	AttenGpKa training set	1	0	CCCC/C(=C\c1ccc2ccc[nH+]c2c1O)CC	CCCC/C(=C\c1ccc2ccc[nH+]c2c1[O-])CC,CCCC/C(=C\c1ccc2cccnc2c1O)CC	mol26138	CCCC/C(=C\c1ccc2cccnc2c1O)CC
9.51	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc(C)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(C)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C)ccc12	CCN(CC)CCNc1ccnc2cc(C)ccc12	mol26139	CCN(CC)CCNc1ccnc2cc(C)ccc12
8.12	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(C)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(C)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(C)ccc12	CC[NH+](CC)CCNc1ccnc2cc(C)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(C)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C)ccc12	mol26139	CCN(CC)CCNc1ccnc2cc(C)ccc12
10.02	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CCNc1ccnc2cc([NH3+])ccc12,CC[NH+](CC)CCNc1ccnc2cc(N)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(N)ccc12	CCN(CC)CCNc1ccnc2cc(N)ccc12	mol26140	CCN(CC)CCNc1ccnc2cc(N)ccc12
8.36	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(N)ccc12,CC[NH+](CC)CCNc1ccnc2cc([NH3+])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([NH3+])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([NH3+])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(N)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(N)ccc12,CCN(CC)CCNc1ccnc2cc([NH3+])ccc12,CC[NH+](CC)CCNc1ccnc2cc(N)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(N)ccc12	mol26140	CCN(CC)CCNc1ccnc2cc(N)ccc12
8.95	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([O-])ccc12,CC[NH+](CC)CCNc1ccnc2cc([O-])ccc12,CCN(CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12
6.82	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(O)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(O)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc([O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc(O)ccc12,CC[NH+](CC)CCNc1ccnc2cc(O)ccc12	mol26142	CCN(CC)CCNc1ccnc2cc(O)ccc12
9.24	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc(F)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(F)ccc12	CCN(CC)CCNc1ccnc2cc(F)ccc12	mol26143	CCN(CC)CCNc1ccnc2cc(F)ccc12
7.62	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(F)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(F)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(F)ccc12	CC[NH+](CC)CCNc1ccnc2cc(F)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(F)ccc12	mol26143	CCN(CC)CCNc1ccnc2cc(F)ccc12
7.79	AttenGpKa training set	0	-1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2[nH+]1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2n1	mol26148	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1
3.57	AttenGpKa training set	1	0	Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2[nH+]1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2[nH+]1	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1,Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc([O-])c2n1,Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2[nH+]1	mol26148	Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1
9.495	AttenGpKa training set	1	0	CCN(CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CC[NH+](CC)CCNc1ccnc2cc(OC)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(OC)ccc12	CCN(CC)CCNc1ccnc2cc(OC)ccc12	mol26152	CCN(CC)CCNc1ccnc2cc(OC)ccc12
8.09	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(OC)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(OC)ccc12	CCN(CC)CC[NH2+]c1ccnc2cc(OC)ccc12,CC[NH+](CC)CCNc1ccnc2cc(OC)ccc12,CCN(CC)CCNc1cc[nH+]c2cc(OC)ccc12	mol26152	CCN(CC)CCNc1ccnc2cc(OC)ccc12
8.83	AttenGpKa training set	1	0	CCN(CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Cl)ccc12	CCN(CC)CCNc1ccnc2cc(Cl)ccc12	mol26158	CCN(CC)CCNc1ccnc2cc(Cl)ccc12
7.56	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Cl)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Cl)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Cl)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Cl)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Cl)ccc12	mol26158	CCN(CC)CCNc1ccnc2cc(Cl)ccc12
8.8	AttenGpKa training set	1	0	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
6.28	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc([N+](=O)[O-])ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12	CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12,CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12,CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12	mol26166	CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12
7.2	AttenGpKa training set	1	0	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc[nH+]c2ccccc12,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H]([OH2+])c1ccnc2ccccc12,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12	mol26171	C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc12
9.93	AttenGpKa training set	0	-1	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1[O-]	mol26173	C=CC(CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O
4.61	AttenGpKa training set	1	0	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1O	C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2ccc[nH+]c2c1[O-],C=C[C@H](CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O	mol26173	C=CC(CC(C)(C)C(C)(C)C)c1ccc2cccnc2c1O
7.65	AttenGpKa training set	1	0	CCN(CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	mol26175	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12
7.5	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(C(F)(F)F)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(C(F)(F)F)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(C(F)(F)F)ccc12,CC[NH+](CC)CCNc1ccnc2cc(C(F)(F)F)ccc12	mol26175	CCN(CC)CCNc1ccnc2cc(C(F)(F)F)ccc12
7.97	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Br)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Br)ccc12	mol26178	CCN(CC)CCNc1ccnc2cc(Br)ccc12
7.93	AttenGpKa training set	2	1	CC[NH+](CC)CCNc1cc[nH+]c2cc(Br)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CCN(CC)CC[NH2+]c1cc[nH+]c2cc(Br)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(Br)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(Br)ccc12,CC[NH+](CC)CCNc1ccnc2cc(Br)ccc12	mol26178	CCN(CC)CCNc1ccnc2cc(Br)ccc12
4.32	AttenGpKa training set	2	1	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1cc[nH+]c2ccc(OC)cc12	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	mol26179	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
9.135	AttenGpKa training set	1	0	C=C[C@H]1C[NH+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	mol26179	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
7.79	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12
7.48	AttenGpKa training set	2	1	CCN(CC)CC[NH2+]c1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CC[NH2+]c1ccnc2cc(I)ccc12	CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12,CC[NH+](CC)CCNc1ccnc2cc(I)ccc12,CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12	mol26182	CCN(CC)CCNc1ccnc2cc(I)ccc12
3.89	AttenGpKa training set	1	0	Cc1cnc2ncncc2[nH+]1,Cc1cnc2[nH+]cncc2n1,Cc1cnc2nc[nH+]cc2n1,Cc1c[nH+]c2ncncc2n1	Cc1cnc2ncncc2n1	mol8209	Cc1cnc2ncncc2n1
6.18	AttenGpKa training set	2	1	NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=[NH+]1,NC1=[NH+][C@H]2NC=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2[NH2+]C=C[C@H]12	NC1=N[C@H]2[NH2+]C=C[C@@H]2C(N)=N1,NC1=N[C@H]2NC=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2NC=C[C@H]12	mol26186	NC1=NC2NC=CC2C(N)=N1
5.58	AttenGpKa training set	2	1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2NN=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2N[NH+]=C[C@H]12,NC1=NC(N)=[NH+][C@@H]2[NH2+]N=C[C@H]12,NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=[NH+]1,NC1=N[C@@H]2[NH2+][NH+]=C[C@@H]2C(N)=N1	NC1=N[C@@H]2[NH2+]N=C[C@@H]2C(N)=N1,NC1=N[C@@H]2NN=C[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2NN=C[C@H]12,NC1=N[C@@H]2N[NH+]=C[C@@H]2C(N)=N1	mol26187	NC1=NC2NN=CC2C(N)=N1
5.09	AttenGpKa training set	3	2	NC1=[NH+][C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1	NC1=N[C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2NC=N[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2NC=[NH+][C@H]12	mol26188	NC1=NC2NC=NC2C(N)=N1
10.77	AttenGpKa training set	0	-1	NC1=N[C@@H]2NC=N[C@@H]2C(N)=N1	[NH-]C1=N[C@@H]2NC=N[C@@H]2C(N)=N1,[NH-]C1=NC(N)=N[C@@H]2NC=N[C@H]12,NC1=N[C@@H]2[N-]C=N[C@@H]2C(N)=N1	mol26188	NC1=NC2NC=NC2C(N)=N1
3.68	AttenGpKa training set	2	1	NC1=N[C@H]2NN=[NH+][C@H]2C(N)=[NH+]1,NC1=[NH+][C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2N[NH+]=[NH+][C@H]2C(N)=N1,NC1=N[C@H]2N[NH+]=N[C@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2[NH2+]N=N[C@@H]12,NC1=N[C@H]2[NH2+]N=[NH+][C@H]2C(N)=N1,NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@H]2N[NH+]=N[C@@H]12,NC1=N[C@H]2[NH2+][NH+]=N[C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=[NH+][C@@H]12	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	mol26189	NC1=NC2NN=NC2C(N)=N1
7.58	AttenGpKa training set	1	0	NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1,NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1,NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1,NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12	NC1=N[C@H]2NN=N[C@H]2C(N)=N1	mol26189	NC1=NC2NN=NC2C(N)=N1
4.16	AttenGpKa training set	1	0	Cc1cccc2nc[nH+]c(C)c12,Cc1cccc2[nH+]cnc(C)c12	Cc1cccc2ncnc(C)c12	mol7898	Cc1cccc2ncnc(C)c12
10.51	AttenGpKa training set	0	-1	Cc1nc2ccccc2c(=O)[nH]1	Cc1nc2ccccc2c(=O)[n-]1	mol26190	Cc1nc2ccccc2c(=O)[nH]1
3.15	AttenGpKa training set	1	0	Cc1nc2ccccc2c(=[OH+])[nH]1,Cc1[nH]c(=O)c2ccccc2[nH+]1	Cc1nc2ccccc2c(=O)[nH]1	mol26190	Cc1nc2ccccc2c(=O)[nH]1
3.76	AttenGpKa training set	1	0	Cc1cnc2c[nH+]c(N)nc2n1,Cc1cnc2cnc(N)[nH+]c2n1,Cc1cnc2cnc(N)nc2[nH+]1,Cc1c[nH+]c2cnc(N)nc2n1,Cc1cnc2cnc([NH3+])nc2n1	Cc1cnc2cnc(N)nc2n1	mol4739	Cc1cnc2cnc(N)nc2n1
4.05	AttenGpKa training set	1	0	Cc1c[nH+]c2nc(N)ncc2n1,Cc1cnc2[nH+]c(N)ncc2n1,Cc1cnc2nc(N)[nH+]cc2n1,Cc1cnc2nc([NH3+])ncc2n1,Cc1cnc2nc(N)ncc2[nH+]1	Cc1cnc2nc(N)ncc2n1	mol4738	Cc1cnc2nc(N)ncc2n1
3.19	AttenGpKa training set	1	0	C[n+]1cnc(O)c2ccccc21	C[n+]1cnc([O-])c2ccccc21,[CH2-][n+]1cnc(O)c2ccccc21	mol26191	C[n+]1cnc(O)c2ccccc21
0.91	AttenGpKa training set	1	0	C[n+]1ncc(O)c2ccccc21,C[n+]1[nH+]cc([O-])c2ccccc21	[CH2-][n+]1ncc(O)c2ccccc21,C[n+]1ncc([O-])c2ccccc21	mol26192	C[n+]1ncc(O)c2ccccc21
-4.3	AttenGpKa training set	2	1	C[n+]1ncc2ccccc2c1[OH2+],C[n+]1[nH+]cc2ccccc2c1O	C[n+]1[nH+]cc2ccccc2c1[O-],C[n+]1ncc2ccccc2c1O	mol26193	C[n+]1ncc2ccccc2c1O
2.18	AttenGpKa training set	1	0	C[n+]1c[nH+]c2ccccc2c1[O-],C[n+]1cnc2ccccc2c1O	[CH2-][n+]1cnc2ccccc2c1O,C[n+]1cnc2ccccc2c1[O-]	mol26196	C[n+]1cnc2ccccc2c1O
-0.47	AttenGpKa training set	1	0	Cn1cnc2ncc[nH+]c2c1=O,Cn1c[nH+]c2nccnc2c1=O,Cn1cnc2[nH+]ccnc2c1=O	Cn1cnc2nccnc2c1=O	mol4783	Cn1cnc2nccnc2c1=O
7.95	AttenGpKa training set	0	-1	Cc1cnc2nc(O)ncc2n1,Cc1cnc2nc([O-])ncc2[nH+]1,Cc1c[nH+]c2nc([O-])ncc2n1	Cc1cnc2nc([O-])ncc2n1	mol4818	Cc1cnc2nc(O)ncc2n1
-0.2	AttenGpKa training set	1	0	Cc1cnc2nc(O)ncc2[nH+]1,Cc1c[nH+]c2nc(O)ncc2n1,Cc1cnc2nc(O)[nH+]cc2n1,Cc1cnc2[nH+]c(O)ncc2n1,Cc1c[nH+]c2nc([O-])ncc2[nH+]1	Cc1cnc2nc(O)ncc2n1,Cc1cnc2nc([O-])ncc2[nH+]1,Cc1c[nH+]c2nc([O-])ncc2n1	mol4818	Cc1cnc2nc(O)ncc2n1
1.1	AttenGpKa training set	1	0	Cn1cncc2ncc(=O)[nH+]c1-2,Cn1cncc2ncc(=[OH+])nc1-2,Cn1cncc2[nH+]cc(=O)nc1-2,Cn1c[nH+]cc2ncc(=O)nc1-2	Cn1cncc2ncc(=O)nc1-2	mol26198	Cn1cncc2ncc(=O)nc1-2
6.3	AttenGpKa training set	0	-1	Cc1[nH+]cnc2ncc([O-])nc12,Cc1ncnc2[nH+]cc([O-])nc12,Cc1nc[nH+]c2ncc([O-])nc12,Cc1ncnc2ncc(O)nc12	Cc1ncnc2ncc([O-])nc12	mol4819	Cc1ncnc2ncc(O)nc12
7.09	AttenGpKa training set	0	-1	Cc1nc2ncncc2nc1O,Cc1nc2nc[nH+]cc2nc1[O-],Cc1[nH+]c2ncncc2nc1[O-],Cc1nc2[nH+]cncc2nc1[O-]	Cc1nc2ncncc2nc1[O-]	mol4820	Cc1nc2ncncc2nc1O
8.54	AttenGpKa training set	0	-1	Cc1nc([O-])c2nccnc2[nH+]1,Cc1nc([O-])c2ncc[nH+]c2n1,Cc1nc([O-])c2[nH+]ccnc2n1,Cc1nc(O)c2nccnc2n1	Cc1nc([O-])c2nccnc2n1	mol26199	Cc1nc(O)c2nccnc2n1
6.53	AttenGpKa training set	0	-1	Cc1ncc2nc([O-])cnc2[nH+]1,Cc1nc2ncc([O-])nc2c[nH+]1,Cc1ncc2nc(O)cnc2n1,Cc1ncc2nc([O-])c[nH+]c2n1	Cc1ncc2nc([O-])cnc2n1	mol26200	Cc1ncc2nc(O)cnc2n1
3.26	AttenGpKa training set	1	0	Cn1ccnc2c(=O)nc[nH+]c1-2,Cn1ccnc2c(=[OH+])ncnc1-2,Cn1cc[nH+]c2c(=O)ncnc1-2,Cn1ccnc2c(=O)[nH+]cnc1-2	Cn1ccnc2c(=O)ncnc1-2	mol26201	Cn1ccnc2c(=O)ncnc1-2
7.77	AttenGpKa training set	1	0	CO[C@H]1NC=[NH+]c2ccccc21	CO[C@H]1NC=Nc2ccccc21	mol26206	CO[C@H]1NC=Nc2ccccc21
1.25	AttenGpKa training set	1	0	C[n+]1cnc(O)c2nccnc21,C[n+]1cnc([O-])c2[nH+]ccnc21,C[n+]1cnc([O-])c2ncc[nH+]c21	C[n+]1cnc([O-])c2nccnc21,[CH2-][n+]1cnc(O)c2nccnc21	mol26207	C[n+]1cnc(O)c2nccnc21
0.415	AttenGpKa training set	1	0	C[n+]1c[nH+]c2nccnc2c1[O-],C[n+]1cnc2[nH+]ccnc2c1[O-],C[n+]1cnc2ncc[nH+]c2c1[O-],C[n+]1cnc2nccnc2c1O	[CH2-][n+]1cnc2nccnc2c1O,C[n+]1cnc2nccnc2c1[O-]	mol26208	C[n+]1cnc2nccnc2c1O
11.76	AttenGpKa training set	0	-1	Cc1c[nH+]c2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2[O-]	Cc1cnc2c(n1)N=C[N-][C@@H]2O,Cc1cnc2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C-]2O	mol26209	Cc1cnc2c(n1)N=CN[C@@H]2O
4.91	AttenGpKa training set	1	0	Cc1c[nH+]c2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)[NH+]=CN[C@@H]2[O-],Cc1c[nH+]c2c(n1)N=CN[C@@H]2O,Cc1c[nH+]c2c(n1)[NH+]=CN[C@@H]2[O-]	Cc1c[nH+]c2c(n1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)N=CN[C@@H]2O,Cc1cnc2c([nH+]1)N=CN[C@@H]2[O-],Cc1cnc2c(n1)[NH+]=CN[C@@H]2[O-]	mol26209	Cc1cnc2c(n1)N=CN[C@@H]2O
4.9	AttenGpKa training set	1	0	C[C@]1(O)NC=Nc2ncc[nH+]c21,C[C@]1(O)NC=[NH+]c2nccnc21,C[C@]1(O)NC=Nc2[nH+]ccnc21,C[C@]1([O-])NC=Nc2[nH+]cc[nH+]c21,C[C@]1([O-])NC=[NH+]c2ncc[nH+]c21,C[C@]1([O-])NC=[NH+]c2[nH+]ccnc21	C[C@]1(O)NC=Nc2nccnc21,C[C@]1([O-])NC=Nc2[nH+]ccnc21,C[C@]1([O-])NC=[NH+]c2nccnc21,C[C@]1([O-])NC=Nc2ncc[nH+]c21	mol26210	C[C@]1(O)NC=Nc2nccnc21
11.96	AttenGpKa training set	0	-1	CC1=Nc2nccnc2[C@@H](O)N1,CC1=[NH+]c2nccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	CC1=Nc2nccnc2[C@@H]([O-])N1,CC1=Nc2nccnc2[C@@H](O)[N-]1,CC1=Nc2nccnc2[C-](O)N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1
5.45	AttenGpKa training set	1	0	CC1=[NH+]c2nccnc2[C@@H](O)N1,CC1=Nc2ncc[nH+]c2[C@@H](O)N1,CC1=[NH+]c2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H](O)N1,CC1=[NH+]c2ncc[nH+]c2[C@@H]([O-])N1,CC1=Nc2[nH+]cc[nH+]c2[C@@H]([O-])N1	CC1=Nc2nccnc2[C@@H](O)N1,CC1=[NH+]c2nccnc2[C@@H]([O-])N1,CC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,CC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	mol26211	CC1=Nc2nccnc2[C@@H](O)N1
1.81	AttenGpKa training set	1	0	Oc1ncc2c(n1)[NH2+][C@H](O)C=C2,Oc1nc2c(c[nH+]1)C=C[C@@H](O)N2,O[C@@H]1C=Cc2cnc([OH2+])nc2N1,Oc1ncc2c([nH+]1)N[C@H](O)C=C2	[O-]c1ncc2c(n1)[NH2+][C@H](O)C=C2,Oc1ncc2c(n1)N[C@H](O)C=C2	mol26212	Oc1ncc2c(n1)N[C@H](O)C=C2
6.51	AttenGpKa training set	1	0	NC1=[NH+]c2[nH+]ccnc2[C@@H]([O-])N1,NC1=Nc2[nH+]cc[nH+]c2[C@@H]([O-])N1,NC1=Nc2[nH+]ccnc2[C@@H](O)N1,NC1=[NH+]c2ncc[nH+]c2[C@@H]([O-])N1,NC1=[NH+]c2nccnc2[C@@H](O)N1,NC1=Nc2ncc[nH+]c2[C@@H](O)N1	NC1=[NH+]c2nccnc2[C@@H]([O-])N1,NC1=Nc2nccnc2[C@@H](O)N1,NC1=Nc2[nH+]ccnc2[C@@H]([O-])N1,NC1=Nc2ncc[nH+]c2[C@@H]([O-])N1	mol26213	NC1=Nc2nccnc2[C@@H](O)N1
11.05	AttenGpKa training set	-1	-2	[O-][C@H]1C=Nc2cnc(O)nc2N1,Oc1ncc2c(n1)N[C-](O)C=N2,[O-]c1ncc2c(n1)N[C@@H](O)C=N2,Oc1ncc2c(n1)[N-][C@@H](O)C=N2	[O-]c1ncc2c(n1)[N-][C@@H](O)C=N2,Oc1ncc2c(n1)[N-][C-](O)C=N2,[O-][C@H]1C=Nc2cnc(O)nc2[N-]1,[O-]c1ncc2c(n1)N[C-](O)C=N2,[O-]c1ncc2c(n1)N[C@@H]([O-])C=N2,[O-][C-]1C=Nc2cnc(O)nc2N1	mol26214	Oc1ncc2c(n1)NC(O)C=N2
3.78	AttenGpKa training set	1	0	COc1ccc2cnc(C)[nH+]c2c1,COc1ccc2c[nH+]c(C)nc2c1	COc1ccc2cnc(C)nc2c1	mol26215	COc1ccc2cnc(C)nc2c1
8.29	AttenGpKa training set	1	0	Cc1cccc2c([NH3+])nc(N)nc12,Cc1cccc2c(N)nc([NH3+])nc12,Cc1cccc2c(N)nc(N)[nH+]c12,Cc1cccc2c(N)[nH+]c(N)nc12	Cc1cccc2c(N)nc(N)nc12	mol26217	Cc1cccc2c(N)nc(N)nc12
3.41	AttenGpKa training set	1	0	Cc1nc2cnc(N)nc2[nH+]c1C,Cc1nc2nc(N)ncc2[nH+]c1C,Cc1nc2cnc(N)[nH+]c2nc1C,Cc1nc2cnc([NH3+])nc2nc1C,Cc1nc2c[nH+]c(N)nc2nc1C	Cc1nc2cnc(N)nc2nc1C	mol4726	Cc1nc2cnc(N)nc2nc1C
7.95	AttenGpKa training set	0	-1	Cc1nc2cnc(=O)[nH]c2nc1C	Cc1nc2cnc(=O)[n-]c2nc1C	mol10592	Cc1nc2cnc(=O)[nH]c2nc1C
12.12	AttenGpKa training set	1	0	Cn1cnc(N)c2ncc(=N)[nH+]c1-2,Cn1cnc(N)c2ncc(=[NH2+])nc1-2,Cn1c[nH+]c(N)c2ncc(=N)nc1-2,Cn1cnc(N)c2[nH+]cc(=N)nc1-2,Cn1cnc([NH3+])c2ncc(=N)nc1-2	Cn1cnc(N)c2ncc(=N)nc1-2	mol26220	Cn1cnc(N)c2ncc(=N)nc1-2
12.12	AttenGpKa training set	1	0	Cn1cnc(=N)c2ncc(N)[nH+]c21,Cn1cnc(=N)c2ncc([NH3+])nc21,Cn1cnc(=[NH2+])c2ncc(N)nc21,Cn1cnc(=N)c2[nH+]cc(N)nc21,Cn1c[nH+]c(=N)c2ncc(N)nc21	Cn1cnc(=N)c2ncc(N)nc21	mol26221	Cn1cnc(=N)c2ncc(N)nc21
-3.98	AttenGpKa training set	2	1	C[n+]1[nH+]cc2ccccc2c1S	C[n+]1[nH+]cc2ccccc2c1[S-],C[n+]1ncc2ccccc2c1S	mol26223	C[n+]1ncc2ccccc2c1S
1.22	AttenGpKa training set	1	0	C[n+]1c[nH+]c2ccccc2c1[S-],C[n+]1cnc2ccccc2c1S	[CH2-][n+]1cnc2ccccc2c1S,C[n+]1cnc2ccccc2c1[S-]	mol26224	C[n+]1cnc2ccccc2c1S
-0.8	AttenGpKa training set	1	0	C[n+]1ncc(S)c2ccccc21,C[n+]1[nH+]cc([S-])c2ccccc21	C[n+]1ncc([S-])c2ccccc21,[CH2-][n+]1ncc(S)c2ccccc21	mol26225	C[n+]1ncc(S)c2ccccc21
-1.01	AttenGpKa training set	2	1	C[n+]1c(S)c[nH+]c2ccccc21	C[n+]1c([S-])c[nH+]c2ccccc21,C[n+]1c(S)cnc2ccccc21	mol26226	C[n+]1c(S)cnc2ccccc21
3.54	AttenGpKa training set	0	-1	Cn1cnc([O-])c2[nH+]cc(=O)nc1-2,Cn1cnc([O-])c2ncc(=O)[nH+]c1-2,Cn1cnc(O)c2ncc(=O)nc1-2	Cn1cnc([O-])c2ncc(=O)nc1-2	mol26228	Cn1cnc(O)c2ncc(=O)nc1-2
6.33	AttenGpKa training set	1	0	C[n+]1c(N)cnc2c([O-])nc[nH+]c21,C[n+]1c(N)c[nH+]c2c([O-])ncnc21,C[n+]1c(N)cnc2c(O)ncnc21,C[n+]1c([NH3+])cnc2c([O-])ncnc21	[CH2-][n+]1c(N)cnc2c(O)ncnc21,C[n+]1c(N)cnc2c([O-])ncnc21,C[n+]1c([NH-])cnc2c(O)ncnc21	mol26229	C[n+]1c(N)cnc2c(O)ncnc21
1.7	AttenGpKa training set	1	0	C[n+]1cnc(N)c2[nH+]cc([O-])nc21,C[n+]1c[nH+]c(N)c2ncc([O-])nc21,C[n+]1cnc(N)c2ncc(O)nc21,C[n+]1cnc([NH3+])c2ncc([O-])nc21	C[n+]1cnc(N)c2ncc([O-])nc21,[CH2-][n+]1cnc(N)c2ncc(O)nc21,C[n+]1cnc([NH-])c2ncc(O)nc21	mol26230	C[n+]1cnc(N)c2ncc(O)nc21
2.96	AttenGpKa training set	1	0	C[n+]1c([O-])nc([NH3+])c2nccnc21,C[n+]1c([O-])nc(N)c2ncc[nH+]c21,C[n+]1c([O-])nc(N)c2[nH+]ccnc21,C[n+]1c(O)nc(N)c2nccnc21	C[n+]1c([O-])nc(N)c2nccnc21,[CH2-][n+]1c(O)nc(N)c2nccnc21,C[n+]1c(O)nc([NH-])c2nccnc21	mol26231	C[n+]1c(O)nc(N)c2nccnc21
2.38	AttenGpKa training set	1	0	C[n+]1cnc([O-])c2[nH+]cc(N)nc21,C[n+]1cnc(O)c2ncc(N)nc21,C[n+]1cnc([O-])c2ncc([NH3+])nc21,C[n+]1cnc([O-])c2ncc(N)[nH+]c21	C[n+]1cnc([O-])c2ncc(N)nc21,[CH2-][n+]1cnc(O)c2ncc(N)nc21,C[n+]1cnc(O)c2ncc([NH-])nc21	mol26232	C[n+]1cnc(O)c2ncc(N)nc21
10.85	AttenGpKa training set	-1	-2	C[C@@]1([O-])C=Nc2cnc(O)nc2N1,C[C@@]1(O)C=Nc2cnc(O)nc2[N-]1,C[C@@]1(O)C=Nc2cnc([O-])nc2N1	C[C@@]1([O-])C=Nc2cnc(O)nc2[N-]1,C[C@@]1(O)C=Nc2cnc([O-])nc2[N-]1,C[C@@]1([O-])C=Nc2cnc([O-])nc2N1	mol26235	CC1(O)C=Nc2cnc(O)nc2N1
2.91	AttenGpKa training set	1	0	OC1=[NH+]c2ncncc2N[C@H]1O,[O-]C1=Nc2nc[nH+]cc2[NH2+][C@H]1O,OC1=Nc2nc[nH+]cc2N[C@H]1O,OC1=Nc2[nH+]cncc2N[C@H]1O,[O-]C1=Nc2[nH+]c[nH+]cc2N[C@H]1O,[O-]C1=Nc2[nH+]cncc2[NH2+][C@H]1O,OC1=Nc2ncncc2[NH2+][C@H]1O	[O-]C1=Nc2[nH+]cncc2N[C@H]1O,[O-]C1=Nc2nc[nH+]cc2N[C@H]1O,OC1=Nc2ncncc2N[C@H]1O,[O-]C1=Nc2ncncc2[NH2+][C@H]1O	mol26236	OC1=Nc2ncncc2NC1O
10.85	AttenGpKa training set	-1	-2	Cc1nc(O)nc2c1N=C[C-](O)N2,Cc1nc(O)nc2c1N=C[C@@H](O)[N-]2,Cc1nc(O)nc2c1N=C[C@@H]([O-])N2,Cc1nc([O-])nc2c1N=C[C@@H](O)N2	Cc1nc([O-])nc2c1N=C[C-](O)N2,Cc1nc(O)nc2c1N=C[C-]([O-])N2,Cc1nc(O)nc2c1N=C[C-](O)[N-]2,Cc1nc(O)nc2c1N=C[C@@H]([O-])[N-]2,Cc1nc([O-])nc2c1N=C[C@@H](O)[N-]2,Cc1nc([O-])nc2c1N=C[C@@H]([O-])N2	mol26237	Cc1nc(O)nc2c1N=CC(O)N2
11.0	AttenGpKa training set	-1	-2	CC1=Nc2cnc(O)nc2N[C@@H]1[O-],CC1=Nc2cnc(O)nc2N[C-]1O,CC1=Nc2cnc([O-])nc2N[C@@H]1O,CC1=Nc2cnc(O)nc2[N-][C@@H]1O	CC1=Nc2cnc([O-])nc2N[C-]1O,CC1=Nc2cnc([O-])nc2N[C@@H]1[O-],CC1=Nc2cnc(O)nc2[N-][C@@H]1[O-],CC1=Nc2cnc(O)nc2[N-][C-]1O,CC1=Nc2cnc([O-])nc2[N-][C@@H]1O,CC1=Nc2cnc(O)nc2N[C-]1[O-]	mol26238	CC1=Nc2cnc(O)nc2NC1O
10.05	AttenGpKa training set	-1	-2	Cc1ncc2c(n1)N[C@H](O)C([O-])=N2,Cc1ncc2c(n1)N[C@H]([O-])C(O)=N2,Cc1ncc2c(n1)N[C-](O)C(O)=N2,Cc1ncc2c(n1)[N-][C@H](O)C(O)=N2	Cc1ncc2c(n1)[N-][C-](O)C(O)=N2,Cc1ncc2c(n1)[N-][C@H](O)C([O-])=N2,Cc1ncc2c(n1)N[C@H]([O-])C([O-])=N2,Cc1ncc2c(n1)N[C-](O)C([O-])=N2,Cc1ncc2c(n1)[N-][C@H]([O-])C(O)=N2,Cc1ncc2c(n1)N[C-]([O-])C(O)=N2	mol26239	Cc1ncc2c(n1)NC(O)C(O)=N2
10.0	AttenGpKa training set	-1	-2	Cc1ncnc2c1N=C(O)[C@@H](O)[N-]2,Cc1ncnc2c1N=C(O)[C-](O)N2,Cc1ncnc2c1N=C([O-])[C@@H](O)N2,Cc1ncnc2c1N=C(O)[C@@H]([O-])N2	Cc1ncnc2c1N=C([O-])[C@@H](O)[N-]2,Cc1ncnc2c1N=C([O-])[C@@H]([O-])N2,Cc1ncnc2c1N=C([O-])[C-](O)N2,Cc1ncnc2c1N=C(O)[C@@H]([O-])[N-]2,Cc1ncnc2c1N=C(O)[C-](O)[N-]2,Cc1ncnc2c1N=C(O)[C-]([O-])N2	mol26240	Cc1ncnc2c1N=C(O)C(O)N2
10.0	AttenGpKa training set	-1	-2	C[C@]1([O-])Nc2ncncc2N=C1O,C[C@]1(O)[N-]c2ncncc2N=C1O,C[C@]1(O)Nc2ncncc2N=C1[O-]	C[C@]1([O-])[N-]c2ncncc2N=C1O,C[C@]1(O)[N-]c2ncncc2N=C1[O-],C[C@]1([O-])Nc2ncncc2N=C1[O-]	mol26241	CC1(O)Nc2ncncc2N=C1O
11.4	AttenGpKa training set	-1	-2	C[C@H]1Nc2c(O)ncnc2N=C1[O-],C[C@H]1Nc2c([O-])nc[nH+]c2N=C1[O-],C[C@H]1Nc2c([O-])ncnc2N=C1O,C[C@H]1[NH2+]c2c([O-])ncnc2N=C1[O-]	C[C@H]1Nc2c([O-])ncnc2N=C1[O-]	mol26242	CC1Nc2c(O)ncnc2N=C1O
8.43	AttenGpKa training set	-1	-2	C[C@H]1Nc2c(O)ncnc2N=C1[O-],C[C@H]1Nc2c([O-])nc[nH+]c2N=C1[O-],C[C@H]1Nc2c([O-])ncnc2N=C1O,C[C@H]1[NH2+]c2c([O-])ncnc2N=C1[O-]	C[C@H]1Nc2c([O-])ncnc2N=C1[O-]	mol26242	CC1Nc2c(O)ncnc2N=C1O
11.43	AttenGpKa training set	0	-1	CN1C(=O)N[C@@H]([O-])c2[nH+]ccnc21,CN1C(=O)N[C@@H](O)c2nccnc21,CN1C(=O)N[C@@H]([O-])c2ncc[nH+]c21	CN1C(=O)N[C-](O)c2nccnc21,CN1C(=O)N[C@@H]([O-])c2nccnc21,CN1C(=O)[N-][C@@H](O)c2nccnc21	mol26243	CN1C(=O)NC(O)c2nccnc21
11.01	AttenGpKa training set	-1	-2	CN1C(=O)[N-]c2nccnc2[C@@H]1O,CN1C(=O)Nc2nccnc2[C@@H]1[O-],CN1C(=O)Nc2nccnc2[C-]1O	CN1C(=O)[N-]c2nccnc2[C@@H]1[O-],CN1C(=O)Nc2nccnc2[C-]1[O-],CN1C(=O)[N-]c2nccnc2[C-]1O	mol26244	CN1C(=O)Nc2nccnc2C1O
9.34	AttenGpKa training set	0	-1	NC(=O)Nc1[nH+]ccnc1/C=N/[O-],NC(=O)Nc1nccnc1/C=N/O,NC(=O)Nc1ncc[nH+]c1/C=N/[O-]	NC(=O)Nc1nccnc1/C=N/[O-],[NH-]C(=O)Nc1nccnc1/C=N/O,NC(=O)[N-]c1nccnc1/C=N/O	mol26245	NC(=O)Nc1nccnc1/C=N/O
9.99	AttenGpKa training set	-1	-2	[O-]c1c[nH+]c2c(n1)[C@H]([O-])NC(O)=N2,[O-]C1=Nc2ncc(O)[nH+]c2[C@H]([O-])N1,[O-]c1cnc2c(n1)[C@H](O)NC(O)=N2,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H](O)N1,[O-]C1=Nc2[nH+]cc(O)nc2[C@H]([O-])N1,[O-][C@@H]1NC(O)=Nc2ncc(O)nc21,OC1=Nc2ncc(O)nc2[C-](O)N1,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=[NH+]2,[O-]C1=Nc2ncc(O)nc2[C@H](O)N1,OC1=Nc2ncc(O)nc2[C@H](O)[N-]1	[O-]c1cnc2c(n1)[C@H](O)[N-]C(O)=N2,[O-]C1=Nc2ncc(O)nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C@H](O)[N-]1,[O-][C@@H]1[N-]C(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=N2,[O-][C-]1NC(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C-](O)NC(O)=N2,OC1=Nc2ncc(O)nc2[C-](O)[N-]1,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C-](O)N1,[O-]C1=Nc2ncc([O-])nc2[C@H](O)N1	mol26246	OC1=Nc2ncc(O)nc2C(O)N1
8.695	AttenGpKa training set	-1	-2	[O-]c1c[nH+]c2c(n1)[C@H]([O-])NC(O)=N2,[O-]C1=Nc2ncc(O)[nH+]c2[C@H]([O-])N1,[O-]c1cnc2c(n1)[C@H](O)NC(O)=N2,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H](O)N1,[O-]C1=Nc2[nH+]cc(O)nc2[C@H]([O-])N1,[O-][C@@H]1NC(O)=Nc2ncc(O)nc21,OC1=Nc2ncc(O)nc2[C-](O)N1,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=[NH+]2,[O-]C1=Nc2ncc(O)nc2[C@H](O)N1,OC1=Nc2ncc(O)nc2[C@H](O)[N-]1	[O-]c1cnc2c(n1)[C@H](O)[N-]C(O)=N2,[O-]C1=Nc2ncc(O)nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C@H](O)[N-]1,[O-][C@@H]1[N-]C(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C@H]([O-])NC(O)=N2,[O-][C-]1NC(O)=Nc2ncc(O)nc21,[O-]c1cnc2c(n1)[C-](O)NC(O)=N2,OC1=Nc2ncc(O)nc2[C-](O)[N-]1,[O-]C1=Nc2[nH+]cc([O-])nc2[C@H]([O-])N1,[O-]C1=Nc2ncc(O)nc2[C-](O)N1,[O-]C1=Nc2ncc([O-])nc2[C@H](O)N1	mol26246	OC1=Nc2ncc(O)nc2C(O)N1
10.08	AttenGpKa training set	-1	-2	[O-][C@H]1Nc2ncnc(O)c2N=C1O,[O-]c1ncnc2c1N=C(O)[C@@H](O)N2,OC1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c([O-])nc[nH+]c2N[C@@H]1O,OC1=Nc2c(O)ncnc2[N-][C@@H]1O,[O-]C1=Nc2c([O-])ncnc2[NH2+][C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1O	[O-][C-]1Nc2ncnc(O)c2N=C1O,[O-][C@H]1[N-]c2ncnc(O)c2N=C1O,[O-]C1=Nc2c([O-])ncnc2N[C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1[O-],[O-]c1ncnc2c1N=C(O)[C-](O)N2,[O-]c1ncnc2c1N=C(O)[C@@H](O)[N-]2,[O-]c1ncnc2c1N=C(O)[C@@H]([O-])N2,OC1=Nc2c(O)ncnc2[N-][C-]1O,[O-]C1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c(O)ncnc2[N-][C@@H]1O	mol26247	OC1=Nc2c(O)ncnc2NC1O
8.34	AttenGpKa training set	-1	-2	[O-][C@H]1Nc2ncnc(O)c2N=C1O,[O-]c1ncnc2c1N=C(O)[C@@H](O)N2,OC1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c([O-])nc[nH+]c2N[C@@H]1O,OC1=Nc2c(O)ncnc2[N-][C@@H]1O,[O-]C1=Nc2c([O-])ncnc2[NH2+][C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1O	[O-][C-]1Nc2ncnc(O)c2N=C1O,[O-][C@H]1[N-]c2ncnc(O)c2N=C1O,[O-]C1=Nc2c([O-])ncnc2N[C@@H]1O,[O-]C1=Nc2c(O)ncnc2N[C@@H]1[O-],[O-]c1ncnc2c1N=C(O)[C-](O)N2,[O-]c1ncnc2c1N=C(O)[C@@H](O)[N-]2,[O-]c1ncnc2c1N=C(O)[C@@H]([O-])N2,OC1=Nc2c(O)ncnc2[N-][C-]1O,[O-]C1=Nc2c(O)ncnc2N[C-]1O,[O-]C1=Nc2c(O)ncnc2[N-][C@@H]1O	mol26247	OC1=Nc2c(O)ncnc2NC1O
5.51	AttenGpKa training set	1	0	Cc1[nH+]cnc2c1N[C@@H](O)[C@H](O)N2,Cc1ncnc2c1[NH2+][C@@H](O)[C@H](O)N2,Cc1ncnc2c1N[C@@H](O)[C@H](O)[NH2+]2,Cc1nc[nH+]c2c1N[C@@H](O)[C@H](O)N2	Cc1ncnc2c1N[C@@H](O)[C@H](O)N2	mol26248	Cc1ncnc2c1NC(O)C(O)N2
8.5	AttenGpKa training set	0	-1	Cc1nc2nc(O)nc(C)c2nc1C,Cc1nc2nc([O-])nc(C)c2[nH+]c1C,Cc1nc2c(C)nc([O-])nc2[nH+]c1C	Cc1nc2nc([O-])nc(C)c2nc1C	mol26249	Cc1nc2nc(O)nc(C)c2nc1C
4.7	AttenGpKa training set	1	0	Cc1nc2c(=O)nc[nH+]c-2n(C)c1C,Cc1nc2c(=O)[nH+]cnc-2n(C)c1C,Cc1[nH+]c2c(=O)ncnc-2n(C)c1C	Cc1nc2c(=O)ncnc-2n(C)c1C	mol4793	Cc1nc2c(=O)ncnc-2n(C)c1C
9.46	AttenGpKa training set	0	-1	CC1=Nc2c(nc[nH]c2=O)N(C)[C@@]1(C)O	CC1=Nc2c(nc[n-]c2=O)N(C)[C@@]1(C)O,CC1=Nc2c(nc[nH]c2=O)N(C)[C@@]1(C)[O-]	mol26250	CC1=Nc2c(nc[nH]c2=O)N(C)C1(C)O
-0.05	AttenGpKa training set	1	0	Cc1nc2nc[n+](C)c([O-])c2[nH+]c1C,Cc1nc2nc[n+](C)c(O)c2nc1C,Cc1nc2c([O-])[n+](C)cnc2[nH+]c1C,Cc1nc2[nH+]c[n+](C)c([O-])c2nc1C	Cc1nc2nc[n+](C)c([O-])c2nc1C,[CH2-][n+]1cnc2nc(C)c(C)nc2c1O	mol26253	Cc1nc2nc[n+](C)c(O)c2nc1C
1.73	AttenGpKa training set	1	0	Cc1nc2c([nH+]c1C)c([O-])nc[n+]2C,Cc1nc2c([O-])nc[n+](C)c2[nH+]c1C,Cc1nc2c(O)nc[n+](C)c2nc1C	Cc1nc2c([O-])nc[n+](C)c2nc1C,[CH2-][n+]1cnc(O)c2nc(C)c(C)nc21	mol26254	Cc1nc2c(O)nc[n+](C)c2nc1C
1.97	AttenGpKa training set	1	0	Cc1nc2c([NH3+])nc[n+](C)c2nc1[O-],Cc1nc2c(N)[nH+]c[n+](C)c2nc1[O-],Cc1nc2c(N)nc[n+](C)c2nc1O,Cc1[nH+]c2c(N)nc[n+](C)c2nc1[O-]	[CH2-][n+]1cnc(N)c2nc(C)c(O)nc21,Cc1nc2c(N)nc[n+](C)c2nc1[O-],Cc1nc2c([NH-])nc[n+](C)c2nc1O	mol26255	Cc1nc2c(N)nc[n+](C)c2nc1O
11.15	AttenGpKa training set	-1	-2	CC1=Nc2cnc(O)nc2N[C@@]1(C)[O-],CC1=Nc2cnc([O-])nc2N[C@@]1(C)O,CC1=Nc2cnc(O)nc2[N-][C@@]1(C)O	CC1=Nc2cnc([O-])nc2[N-][C@@]1(C)O,CC1=Nc2cnc([O-])nc2N[C@@]1(C)[O-],CC1=Nc2cnc(O)nc2[N-][C@@]1(C)[O-]	mol26256	CC1=Nc2cnc(O)nc2NC1(C)O
9.99	AttenGpKa training set	-1	-2	Nc1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2	Nc1nc([O-])c2c(n1)N[C@H]([O-])C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H]([O-])C([O-])=N2,Nc1nc([O-])c2c(n1)N[C-](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H]([O-])C(O)=N2,Nc1nc(O)c2c(n1)N[C-]([O-])C(O)=N2,[NH-]c1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,Nc1nc(O)c2c(n1)[N-][C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C-](O)C([O-])=N2,Nc1nc([O-])c2c(n1)[N-][C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C([O-])=N2	mol26257	Nc1nc(O)c2c(n1)NC(O)C(O)=N2
8.65	AttenGpKa training set	0	-1	Nc1nc(O)c2c(n1)[NH2+][C@H](O)C([O-])=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C(O)=N2,Nc1nc([O-])c2c([nH+]1)[NH2+][C@H](O)C([O-])=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=[NH+]2,Nc1nc(O)c2c(n1)N[C@H](O)C(O)=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C(O)=N2,Nc1nc(O)c2c([nH+]1)N[C@H](O)C([O-])=N2,[NH3+]c1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc2c(c(O)[nH+]1)N=C([O-])[C@@H](O)N2,[NH3+]c1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2	Nc1nc(O)c2c(n1)N[C@H]([O-])C(O)=N2,Nc1nc([O-])c2c(n1)N[C@H](O)C(O)=N2,[NH-]c1nc(O)c2c(n1)N[C@H](O)C(O)=N2,Nc1nc([O-])c2c(n1)[NH2+][C@H](O)C([O-])=N2,[NH3+]c1nc([O-])c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc([O-])c2c([nH+]1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)N[C-](O)C(O)=N2,Nc1nc(O)c2c(n1)N[C@H](O)C([O-])=N2,Nc1nc(O)c2c(n1)[N-][C@H](O)C(O)=N2	mol26257	Nc1nc(O)c2c(n1)NC(O)C(O)=N2
3.9	AttenGpKa training set	1	0	FC(F)(F)c1ccc2cnc[nH+]c2c1,FC(F)(F)c1ccc2c[nH+]cnc2c1	FC(F)(F)c1ccc2cncnc2c1	mol7927	FC(F)(F)c1ccc2cncnc2c1
8.04	AttenGpKa training set	0	-1	CCc1nc2cnc([O-])nc2[nH+]c1CC,CCc1nc2cnc(O)nc2nc1CC,CCc1nc2nc([O-])ncc2[nH+]c1CC	CCc1nc2cnc([O-])nc2nc1CC	mol26260	CCc1nc2cnc(O)nc2nc1CC
2.61	AttenGpKa training set	1	0	CNc1ncnc2c1nc(C)c(=[OH+])n2C,C[NH2+]c1ncnc2c1nc(C)c(=O)n2C,CNc1ncnc2c1[nH+]c(C)c(=O)n2C,CNc1[nH+]cnc2c1nc(C)c(=O)n2C,CNc1nc[nH+]c2c1nc(C)c(=O)n2C	CNc1ncnc2c1nc(C)c(=O)n2C	mol26263	CNc1ncnc2c1nc(C)c(=O)n2C
2.71	AttenGpKa training set	1	0	CNc1ncc2nc(C)c(=[OH+])n(C)c2n1,CNc1nc2c(c[nH+]1)nc(C)c(=O)n2C,CNc1ncc2[nH+]c(C)c(=O)n(C)c2n1,C[NH2+]c1ncc2nc(C)c(=O)n(C)c2n1,CNc1ncc2nc(C)c(=O)n(C)c2[nH+]1	CNc1ncc2nc(C)c(=O)n(C)c2n1	mol26264	CNc1ncc2nc(C)c(=O)n(C)c2n1
11.43	AttenGpKa training set	1	0	CN[C@H]1[NH+]=CN(C)c2nc(C)c(C)nc21,CN[C@H]1N=CN(C)c2[nH+]c(C)c(C)nc21,CN[C@H]1N=CN(C)c2nc(C)c(C)[nH+]c21,C[NH2+][C@H]1N=CN(C)c2nc(C)c(C)nc21	CN[C@H]1N=CN(C)c2nc(C)c(C)nc21	mol26265	CNC1N=CN(C)c2nc(C)c(C)nc21
6.64	AttenGpKa training set	1	0	C[NH2+]c1ncnc2c1N=C(C)[C@H](C)N2C,CNc1[nH+]cnc2c1N=C(C)[C@H](C)N2C,CNc1ncnc2c1[NH+]=C(C)[C@H](C)N2C,CNc1ncnc2c1N=C(C)[C@H](C)[NH+]2C,CNc1nc[nH+]c2c1N=C(C)[C@H](C)N2C	CNc1ncnc2c1N=C(C)[C@H](C)N2C	mol26266	CNc1ncnc2c1N=C(C)C(C)N2C
6.07	AttenGpKa training set	1	0	CNc1ncc2c(n1)[NH+](C)[C@H](C)C(C)=N2,CNc1nc2c(c[nH+]1)N=C(C)[C@@H](C)N2C,CNc1ncc2c(n1)N(C)[C@H](C)C(C)=[NH+]2,CNc1ncc2c([nH+]1)N(C)[C@H](C)C(C)=N2,C[NH2+]c1ncc2c(n1)N(C)[C@H](C)C(C)=N2	CNc1ncc2c(n1)N(C)[C@H](C)C(C)=N2	mol26267	CNc1ncc2c(n1)N(C)C(C)C(C)=N2
3.76	AttenGpKa training set	1	0	CCOC(=O)C1=Nc2[nH+]ccnc2CN1,CCOC(=O)C1=Nc2ncc[nH+]c2CN1,CCOC(=O)C1=[NH+]c2nccnc2CN1,CCOC(=[OH+])C1=Nc2nccnc2CN1	CCOC(=O)C1=Nc2nccnc2CN1	mol26268	CCOC(=O)C1=Nc2nccnc2CN1
3.66	AttenGpKa training set	1	0	Cc1nc2c([nH+]c1C)c(N)nc([O-])[n+]2C,Cc1nc2c(N)nc(O)[n+](C)c2nc1C,Cc1nc2c(N)nc([O-])[n+](C)c2[nH+]c1C,Cc1nc2c([NH3+])nc([O-])[n+](C)c2nc1C	[CH2-][n+]1c(O)nc(N)c2nc(C)c(C)nc21,Cc1nc2c([NH-])nc(O)[n+](C)c2nc1C,Cc1nc2c(N)nc([O-])[n+](C)c2nc1C	mol26269	Cc1nc2c(N)nc(O)[n+](C)c2nc1C
6.43	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2cccc([N+](=O)[O-])c21	CO[C@@H]1NC=Nc2cccc([N+](=O)[O-])c21	mol26270	COC1NC=Nc2cccc([N+](=O)[O-])c21
7.02	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2ccc([N+](=O)[O-])cc21	CO[C@@H]1NC=Nc2ccc([N+](=O)[O-])cc21	mol26271	COC1NC=Nc2ccc([N+](=O)[O-])cc21
6.0	AttenGpKa training set	1	0	CO[C@@H]1NC=[NH+]c2c1cccc2[N+](=O)[O-]	CO[C@@H]1NC=Nc2c1cccc2[N+](=O)[O-]	mol26272	COC1NC=Nc2c1cccc2[N+](=O)[O-]
3.99	AttenGpKa training set	1	0	c1ccc(-c2ncc3nccnc3[nH+]2)cc1,c1ccc(-c2ncc3ncc[nH+]c3n2)cc1,c1ccc(-c2nc3nccnc3c[nH+]2)cc1,c1ccc(-c2ncc3[nH+]ccnc3n2)cc1	c1ccc(-c2ncc3nccnc3n2)cc1	mol26273	c1ccc(-c2ncc3nccnc3n2)cc1
11.5	AttenGpKa training set	-1	-2	CC1=Nc2c(C)nc(O)nc2[N-][C@@]1(C)O,CC1=Nc2c(C)nc(O)nc2N[C@@]1(C)[O-],CC1=Nc2c(C)nc([O-])nc2N[C@@]1(C)O	CC1=Nc2c(C)nc([O-])nc2[N-][C@@]1(C)O,CC1=Nc2c(C)nc(O)nc2[N-][C@@]1(C)[O-],CC1=Nc2c(C)nc([O-])nc2N[C@@]1(C)[O-]	mol26274	CC1=Nc2c(C)nc(O)nc2NC1(C)O
6.15	AttenGpKa training set	1	0	CO[C@H]1NC=[NH+]c2cc([N+](=O)[O-])ccc21	CO[C@H]1NC=Nc2cc([N+](=O)[O-])ccc21	mol26275	COC1NC=Nc2cc([N+](=O)[O-])ccc21
7.1	AttenGpKa training set	0	-1	O=S(=O)([O-])[C@@H]1NC=[NH+]c2ccccc21,O=S(=O)(O)[C@@H]1NC=Nc2ccccc21	O=S(=O)(O)[C@@H]1[N-]C=Nc2ccccc21,O=S(=O)(O)[C-]1NC=Nc2ccccc21,O=S(=O)([O-])[C@@H]1NC=Nc2ccccc21	mol26276	O=S(=O)(O)C1NC=Nc2ccccc21
10.74	AttenGpKa training set	0	-1	O=c1[nH]c(N2CCCC2)nc2ccccc12	O=c1[n-]c(N2CCCC2)nc2ccccc12	mol26277	O=c1[nH]c(N2CCCC2)nc2ccccc12
4.68	AttenGpKa training set	1	0	[OH+]=c1[nH]c(N2CCCC2)nc2ccccc12,O=c1[nH]c(N2CCCC2)[nH+]c2ccccc12,O=c1[nH]c([NH+]2CCCC2)nc2ccccc12	O=c1[nH]c(N2CCCC2)nc2ccccc12	mol26277	O=c1[nH]c(N2CCCC2)nc2ccccc12
12.75	AttenGpKa training set	0	-1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[n-]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
7.44	AttenGpKa training set	1	0	[OH+]=c1nc(N2CCCC2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(N2CCCC2)[nH+]1,O=c1nc([NH+]2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
2.11	AttenGpKa training set	1	0	[OH+]=c1nc(N2CCCC2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(N2CCCC2)[nH+]1,O=c1nc([NH+]2CCCC2)c2ccccc2[nH]1	O=c1nc(N2CCCC2)c2ccccc2[nH]1	mol26278	O=c1nc(N2CCCC2)c2ccccc2[nH]1
10.57	AttenGpKa training set	0	-1	O=c1nc(-c2ccccc2)c2ccccc2[nH]1	O=c1nc(-c2ccccc2)c2ccccc2[n-]1	mol26282	O=c1nc(-c2ccccc2)c2ccccc2[nH]1
1.87	AttenGpKa training set	1	0	[OH+]=c1nc(-c2ccccc2)c2ccccc2[nH]1,O=c1[nH]c2ccccc2c(-c2ccccc2)[nH+]1	O=c1nc(-c2ccccc2)c2ccccc2[nH]1	mol26282	O=c1nc(-c2ccccc2)c2ccccc2[nH]1
9.49	AttenGpKa training set	0	-1	O=c1[nH]c(-c2ccccc2)nc2ccccc12	O=c1[n-]c(-c2ccccc2)nc2ccccc12	mol26283	O=c1[nH]c(-c2ccccc2)nc2ccccc12
2.43	AttenGpKa training set	1	0	[OH+]=c1[nH]c(-c2ccccc2)nc2ccccc12,O=c1[nH]c(-c2ccccc2)[nH+]c2ccccc12	O=c1[nH]c(-c2ccccc2)nc2ccccc12	mol26283	O=c1[nH]c(-c2ccccc2)nc2ccccc12
3.3	AttenGpKa training set	1	0	Cc1nc(-c2ccccc2)[nH+]c2nccnc12,Cc1nc(-c2ccccc2)nc2ncc[nH+]c12,Cc1nc(-c2ccccc2)nc2[nH+]ccnc12,Cc1[nH+]c(-c2ccccc2)nc2nccnc12	Cc1nc(-c2ccccc2)nc2nccnc12	mol26284	Cc1nc(-c2ccccc2)nc2nccnc12
2.52	AttenGpKa training set	1	0	Cc1cnc2cnc(-c3ccccc3)[nH+]c2n1,Cc1c[nH+]c2cnc(-c3ccccc3)nc2n1,Cc1cnc2c[nH+]c(-c3ccccc3)nc2n1,Cc1cnc2cnc(-c3ccccc3)nc2[nH+]1	Cc1cnc2cnc(-c3ccccc3)nc2n1	mol26285	Cc1cnc2cnc(-c3ccccc3)nc2n1
1.53	AttenGpKa training set	1	0	CNc1[nH+]cnc2c1[n+](C)c([O-])c(=O)n2C,C[NH2+]c1ncnc2c1[n+](C)c([O-])c(=O)n2C,CNc1ncnc2c1[n+](C)c(O)c(=O)n2C,CNc1nc[nH+]c2c1[n+](C)c([O-])c(=O)n2C	CNc1ncnc2c1[n+](C)c([O-])c(=O)n2C,[CH2-][n+]1c(O)c(=O)n(C)c2ncnc(NC)c21,C[N-]c1ncnc2c1[n+](C)c(O)c(=O)n2C	mol26286	CNc1ncnc2c1[n+](C)c(O)c(=O)n2C
10.92	AttenGpKa training set	-1	-2	CCC1=Nc2cnc(O)nc2[N-][C@]1(O)CC,CCC1=Nc2cnc([O-])nc2N[C@]1(O)CC,CCC1=Nc2cnc(O)nc2N[C@]1([O-])CC	CCC1=Nc2cnc(O)nc2[N-][C@]1([O-])CC,CCC1=Nc2cnc([O-])nc2N[C@]1([O-])CC,CCC1=Nc2cnc([O-])nc2[N-][C@]1(O)CC	mol26287	CCC1=Nc2cnc(O)nc2NC1(O)CC
8.52	AttenGpKa training set	0	-1	O=c1[nH]c(-c2ccncc2)nc2ccccc12	O=c1[n-]c(-c2ccncc2)nc2ccccc12	mol26288	O=c1[nH]c(-c2ccncc2)nc2ccccc12
3.33	AttenGpKa training set	1	0	O=c1[nH]c(-c2cc[nH+]cc2)nc2ccccc12,[OH+]=c1[nH]c(-c2ccncc2)nc2ccccc12,O=c1[nH]c(-c2ccncc2)[nH+]c2ccccc12	O=c1[nH]c(-c2ccncc2)nc2ccccc12	mol26288	O=c1[nH]c(-c2ccncc2)nc2ccccc12
7.48	AttenGpKa training set	0	-1	Oc1nc(-c2ccccc2)nc2nccnc12,[O-]c1nc(-c2ccccc2)[nH+]c2nccnc12,[O-]c1nc(-c2ccccc2)nc2[nH+]ccnc12,[O-]c1nc(-c2ccccc2)nc2ncc[nH+]c12	[O-]c1nc(-c2ccccc2)nc2nccnc12	mol26289	Oc1nc(-c2ccccc2)nc2nccnc12
3.2	AttenGpKa training set	0	-1	Cn1cc(C(=O)O)nc2c(=O)n(C)c(=O)nc1-2,Cn1cc(C(=O)[O-])[nH+]c2c(=O)n(C)c(=O)nc1-2,Cn1cc(C(=O)[O-])nc2c(=O)n(C)c(=O)[nH+]c1-2	Cn1cc(C(=O)[O-])nc2c(=O)n(C)c(=O)nc1-2	mol26292	Cn1cc(C(=O)O)nc2c(=O)n(C)c(=O)nc1-2
3.2	AttenGpKa training set	0	-1	Cn1c(=O)c2nc(C(=O)O)cnc2n(C)c1=O,Cn1c(=O)c2[nH+]c(C(=O)[O-])cnc2n(C)c1=O,Cn1c(=O)c2nc(C(=O)[O-])c[nH+]c2n(C)c1=O	Cn1c(=O)c2nc(C(=O)[O-])cnc2n(C)c1=O	mol26293	Cn1c(=O)c2nc(C(=O)O)cnc2n(C)c1=O
1.4	AttenGpKa training set	1	0	Cc1cnc2c(C)nc(-c3ccccc3)nc2[nH+]1,Cc1c[nH+]c2c(C)nc(-c3ccccc3)nc2n1,Cc1cnc2c(C)[nH+]c(-c3ccccc3)nc2n1,Cc1cnc2c(C)nc(-c3ccccc3)[nH+]c2n1	Cc1cnc2c(C)nc(-c3ccccc3)nc2n1	mol26294	Cc1cnc2c(C)nc(-c3ccccc3)nc2n1
1.92	AttenGpKa training set	1	0	Cc1nc2cnc(-c3ccccc3)nc2[nH+]c1C,Cc1nc2c[nH+]c(-c3ccccc3)nc2nc1C,Cc1nc2cnc(-c3ccccc3)[nH+]c2nc1C,Cc1nc2nc(-c3ccccc3)ncc2[nH+]c1C	Cc1nc2cnc(-c3ccccc3)nc2nc1C	mol26295	Cc1nc2cnc(-c3ccccc3)nc2nc1C
7.72	AttenGpKa training set	0	-1	Cc1cnc2c([O-])nc(-c3ccccc3)[nH+]c2n1,Cc1cnc2c(O)nc(-c3ccccc3)nc2n1,Cc1cnc2c([O-])nc(-c3ccccc3)nc2[nH+]1,Cc1c[nH+]c2c([O-])nc(-c3ccccc3)nc2n1	Cc1cnc2c([O-])nc(-c3ccccc3)nc2n1	mol26296	Cc1cnc2c(O)nc(-c3ccccc3)nc2n1
2.39	AttenGpKa training set	1	0	CC(C)c1nc2cnc(=O)[nH+]c-2n(C)c1C(C)C,CC(C)c1nc2cnc(=[OH+])nc-2n(C)c1C(C)C,CC(C)c1nc2c[nH+]c(=O)nc-2n(C)c1C(C)C,CC(C)c1[nH+]c2cnc(=O)nc-2n(C)c1C(C)C	CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C	mol26301	CC(C)c1nc2cnc(=O)nc-2n(C)c1C(C)C
9.62	AttenGpKa training set	-1	-2	CCOC(=O)Cc1nc2c([O-])ncnc2nc1O,CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1[O-],CCOC(=O)Cc1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1O	CCOC(=O)Cc1nc2c([O-])ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c([O-])ncnc2nc1O	mol26303	CCOC(=O)Cc1nc2c(O)ncnc2nc1O
6.23	AttenGpKa training set	0	-1	CCOC(=O)Cc1nc2c(O)[nH+]cnc2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1O,CCOC(=O)Cc1[nH+]c2c(O)ncnc2nc1[O-],CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1O,CCOC(=O)Cc1nc2c([O-])ncnc2[nH+]c1O,CCOC(=O)Cc1nc2c(O)ncnc2nc1O,CCOC(=O)Cc1nc2c(O)nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])nc[nH+]c2nc1[O-]	CCOC(=O)Cc1nc2c([O-])ncnc2nc1O,CCOC(=O)Cc1nc2c([O-])nc[nH+]c2nc1[O-],CCOC(=O)Cc1[nH+]c2c([O-])ncnc2nc1[O-],CCOC(=O)Cc1nc2c(O)ncnc2nc1[O-],CCOC(=O)[CH-]c1nc2c(O)ncnc2nc1O	mol26303	CCOC(=O)Cc1nc2c(O)ncnc2nc1O
8.15	AttenGpKa training set	0	-1	Cc1nc2c([O-])nc(-c3ccccc3)nc2[nH+]c1C,Cc1nc2[nH+]c(-c3ccccc3)nc([O-])c2nc1C,Cc1nc2nc(-c3ccccc3)nc(O)c2nc1C,Cc1nc2nc(-c3ccccc3)nc([O-])c2[nH+]c1C	Cc1nc2nc(-c3ccccc3)nc([O-])c2nc1C	mol26309	Cc1nc2nc(-c3ccccc3)nc(O)c2nc1C
7.23	AttenGpKa training set	0	-1	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc([O-])nc21	Cn1c(=O)c(-c2ccccc2)nc2cnc([O-])nc21	mol26310	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21
2.61	AttenGpKa training set	1	0	Cn1c(=O)c(-c2ccccc2)nc2cnc([OH2+])nc21,Cn1c(=O)c(-c2ccccc2)nc2c[nH+]c(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc(O)nc21,Cn1c(=[OH+])c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)nc2cnc(O)[nH+]c21	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21,Cn1c(=O)c(-c2ccccc2)[nH+]c2cnc([O-])nc21	mol26310	Cn1c(=O)c(-c2ccccc2)nc2cnc(O)nc21
3.5	AttenGpKa training set	3	2	NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@@H]2C(N)=[NH+]1	NC1=N[C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@@H]2C(N)=[NH+]1,NC1=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=N[C@@H]2C(N)=[NH+]1,NC1=NC(N)=[NH+][C@@H]2OC(c3ccc(Cl)cc3)=[NH+][C@H]12	mol26315	NC1=NC2OC(c3ccc(Cl)cc3)=NC2C(N)=N1
2.42	AttenGpKa training set	1	0	CNc1ncc2nc(-c3ccccc3)c(=[OH+])n(C)c2n1,C[NH2+]c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1,CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2[nH+]1,CNc1nc2c(c[nH+]1)nc(-c1ccccc1)c(=O)n2C,CNc1ncc2[nH+]c(-c3ccccc3)c(=O)n(C)c2n1	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1	mol26323	CNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
4.9	AttenGpKa training set	2	1	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)[NH+]=C(N)[C@H]12	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)N=C(N)[C@H]12,CC1=C(Cc2ccccc2)S[C@@H]2N=C(N)[NH+]=C(N)[C@H]12	mol26324	CC1=C(Cc2ccccc2)SC2N=C(N)N=C(N)C12
13.1	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(Cc2ccccc2)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(Cc2ccccc2)c1=O	Cc1nc2c(=O)[n-]c(=O)[n-]c2n(Cc2ccccc2)c1=O	mol26335	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O
3.67	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O	Cc1nc2c(=O)[nH]c(=O)[n-]c2n(Cc2ccccc2)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(Cc2ccccc2)c1=O	mol26335	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O
12.2	AttenGpKa training set	-1	-2	CC1(C)CC(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1	CC1(C)[CH-]C(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)[CH-]1,CC1(C)CC(=O)[C-]([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1,CC1(C)[CH-]C(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)[C-]([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1,CC1(C)CC(=O)C([C@@H]2[N-]C([S-])=Nc3nccnc32)C(=O)C1	mol26342	CC1(C)CC(=O)C(C2NC(S)=Nc3nccnc32)C(=O)C1
4.47	AttenGpKa training set	2	1	NC1=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	NC1=NC(N)=[NH+][C@H]2SC(c3ccc(Br)cc3)=C[C@H]12,NC1=N[C@H]2SC(c3ccc(Br)cc3)=C[C@@H]2C(N)=[NH+]1	mol26344	NC1=NC2SC(c3ccc(Br)cc3)=CC2C(N)=N1
8.29	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1C	mol26345	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
0.56	AttenGpKa training set	1	0	Cc1nc2c(=O)[nH]c(=[OH+])nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1[nH+]c2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H]([OH2+])[C@H](O)CO)c1C,Cc1nc2c(=[OH+])[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)[nH+]c-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H]([OH2+])CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H]([OH2+])[C@H](O)[C@H](O)CO)c1C,Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)C[OH2+])c1C	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	mol26345	Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
12.87	AttenGpKa training set	-1	-2	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)C[O-])c1=O	mol26347	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
3.995	AttenGpKa training set	0	-1	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H]([O-])CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H]([O-])[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H]([O-])[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[n-]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)C[O-])c1=O,Cc1nc2c(=O)[n-]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	mol26347	Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O
6.28	AttenGpKa training set	1	0	Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	mol26348	Cc1ncnc2c1NC(O)C(Cc1ncnc3c1NC(O)C(O)N3)N2
4.19	AttenGpKa training set	2	1	Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)[NH2+]2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]c[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1[nH+]c[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)[NH2+]2	Cc1ncnc2c1[NH2+][C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)[NH2+]3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)[NH2+]2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1[nH+]cnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1nc[nH+]c3c1N[C@@H](O)[C@H](O)N3)N2,Cc1nc[nH+]c2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2,Cc1ncnc2c1N[C@H](O)[C@H](Cc1ncnc3c1[NH2+][C@@H](O)[C@H](O)N3)N2,Cc1[nH+]cnc2c1N[C@H](O)[C@H](Cc1ncnc3c1N[C@@H](O)[C@H](O)N3)N2	mol26348	Cc1ncnc2c1NC(O)C(Cc1ncnc3c1NC(O)C(O)N3)N2
3.0	AttenGpKa training set	1	0	C[n+]1cnc(S)c2ccccc21	C[n+]1cnc([S-])c2ccccc21,[CH2-][n+]1cnc(S)c2ccccc21	mol26349	C[n+]1cnc(S)c2ccccc21
-4.7	AttenGpKa training set	1	0	c1ccc2o[nH+]cc2c1	c1ccc2oncc2c1	mol26351	c1ccc2oncc2c1
0.2	AttenGpKa training set	1	0	c1ccc2oc[nH+]c2c1	c1ccc2ocnc2c1	mol26352	c1ccc2ocnc2c1
9.3	AttenGpKa training set	1	0	c1ccc2c(c1)C[NH2+]C2	c1ccc2c(c1)CNC2	mol26353	c1ccc2c(c1)CNC2
16.45	AttenGpKa training set	0	-1	Cc1cc2ccccc2[nH]1	Cc1cc2ccccc2[n-]1	mol4319	Cc1cc2ccccc2[nH]1
1.9	AttenGpKa training set	1	0	Cc1[nH+][nH]c2ccccc12	Cc1n[nH]c2ccccc12	mol26358	Cc1n[nH]c2ccccc12
2.85	AttenGpKa training set	1	0	On1c[nH+]c2ccccc21	On1cnc2ccccc21,[O-]n1c[nH+]c2ccccc21	mol26359	On1cnc2ccccc21
7.77	AttenGpKa training set	0	-1	On1cnc2ccccc21,[O-]n1c[nH+]c2ccccc21	[O-]n1cnc2ccccc21	mol26359	On1cnc2ccccc21
5.3	AttenGpKa training set	1	0	Oc1cccc2[nH]c[nH+]c12	[O-]c1cccc2[nH]c[nH+]c12,Oc1cccc2[nH]cnc12	mol26360	Oc1cccc2[nH]cnc12
9.5	AttenGpKa training set	0	-1	[O-]c1cccc2[nH]c[nH+]c12,Oc1cccc2[nH]cnc12	[O-]c1cccc2[nH]cnc12,Oc1cccc2[n-]cnc12	mol26360	Oc1cccc2[nH]cnc12
-0.1	AttenGpKa training set	1	0	c1ccc2[nH+]scc2c1	c1ccc2nscc2c1	mol26361	c1ccc2nscc2c1
4.96	AttenGpKa training set	1	0	Nn1c[nH+]c2cnnc-2c1,Nn1cnc2c[nH+]nc-2c1,Nn1cnc2cn[nH+]c-2c1,[NH3+]n1cnc2cnnc-2c1	Nn1cnc2cnnc-2c1	mol26362	Nn1cnc2cnnc-2c1
4.55	AttenGpKa training set	1	0	Nc1ncc2cn[nH]c2[nH+]1,Nc1ncc2c[nH+][nH]c2n1,[NH3+]c1ncc2cn[nH]c2n1,Nc1nc2[nH]ncc2c[nH+]1	Nc1ncc2cn[nH]c2n1	mol26363	Nc1ncc2cn[nH]c2n1
2.7	AttenGpKa training set	1	0	Fc1[nH]c2ccccc2[nH+]1	Fc1nc2ccccc2[nH]1	mol26365	Fc1nc2ccccc2[nH]1
10.15	AttenGpKa training set	0	-1	Fc1nc2ccccc2[nH]1	Fc1nc2ccccc2[n-]1	mol26365	Fc1nc2ccccc2[nH]1
7.0	AttenGpKa training set	1	0	[O-]c1nccc2[n+]1CC[NH2+]2,Oc1nccc2[n+]1CCN2	Oc1nccc2[n+]1[CH-]CN2,[O-]c1nccc2[n+]1CCN2,Oc1nccc2[n+]1CC[N-]2	mol26366	Oc1nccc2[n+]1CCN2
12.36	AttenGpKa training set	0	-1	O=C[C@@H]1C=Nc2ccccc21	O=C[c-]1cnc2ccccc21	mol26369	O=CC1C=Nc2ccccc21
15.43	AttenGpKa training set	0	-1	Cc1[nH]c2ccccc2c1C	Cc1[n-]c2ccccc2c1C	mol4316	Cc1[nH]c2ccccc2c1C
2.85	AttenGpKa training set	1	0	CC1(C)C=[NH+]c2ccccc21	CC1(C)C=Nc2ccccc21	mol26372	CC1(C)C=Nc2ccccc21
5.94	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c[nH]c2c1	Cc1cc(C)c2nc[nH]c2c1	mol26378	Cc1cc(C)c2nc[nH]c2c1
2.9	AttenGpKa training set	1	0	Cn1c[n+](O)c2ccccc21	Cn1c[n+]([O-])c2ccccc21	mol26382	Cn1c[n+](O)c2ccccc21
5.42	AttenGpKa training set	1	0	Cn1c([OH2+])nc2ccccc21,Cn1c(O)[nH+]c2ccccc21	Cn1c(O)nc2ccccc21	mol26383	Cn1c(O)nc2ccccc21
3.89	AttenGpKa training set	1	0	COn1c[nH+]c2ccccc21	COn1cnc2ccccc21	mol26384	COn1cnc2ccccc21
5.55	AttenGpKa training set	1	0	COc1ccc2[nH]c[nH+]c2c1	COc1ccc2[nH]cnc2c1	mol26385	COc1ccc2[nH]cnc2c1
5.5	AttenGpKa training set	1	0	COc1cccc2[nH]c[nH+]c12	COc1cccc2[nH]cnc12	mol26386	COc1cccc2[nH]cnc12
-0.69	AttenGpKa training set	1	0	COn1[nH+]nc2ccccc21,COn1n[nH+]c2ccccc21	COn1nnc2ccccc21	mol26387	COn1nnc2ccccc21
-1.07	AttenGpKa training set	1	0	Cn1n[n+](O)c2ccccc21	Cn1n[n+]([O-])c2ccccc21	mol26388	Cn1n[n+](O)c2ccccc21
-2.17	AttenGpKa training set	2	1	Cn1[nH+]c2ccccc2[n+]1O	Cn1[nH+]c2ccccc2[n+]1[O-],Cn1nc2ccccc2[n+]1O	mol26389	Cn1nc2ccccc2[n+]1O
5.9	AttenGpKa training set	1	0	[NH3+]c1cc([O-])c2[nH+]c[nH]c2c1,Nc1cc(O)c2[nH+]c[nH]c2c1,[NH3+]c1cc(O)c2nc[nH]c2c1	[NH3+]c1cc([O-])c2nc[nH]c2c1,Nc1cc(O)c2nc[nH]c2c1,Nc1cc([O-])c2[nH+]c[nH]c2c1	mol26390	Nc1cc(O)c2nc[nH]c2c1
-4.53	AttenGpKa training set	2	1	Clc1ccc2c(c1)C[NH+]=[NH+]2	Clc1ccc2c(c1)CN=[NH+]2	mol26391	Clc1ccc2c(c1)CN=N2
-1.94	AttenGpKa training set	1	0	Clc1[nH+][nH]c2ccccc12	Clc1n[nH]c2ccccc12	mol26392	Clc1n[nH]c2ccccc12
4.3	AttenGpKa training set	1	0	Clc1cccc2[nH]c[nH+]c12	Clc1cccc2[nH]cnc12	mol7785	Clc1cccc2[nH]cnc12
3.6	AttenGpKa training set	1	0	Fc1ccc2[nH+]c[nH]c2c1F	Fc1ccc2nc[nH]c2c1F	mol26394	Fc1ccc2nc[nH]c2c1F
11.2	AttenGpKa training set	0	-1	Fc1cc(F)c2[nH]cnc2c1	Fc1cc(F)c2[n-]cnc2c1	mol26395	Fc1cc(F)c2[nH]cnc2c1
3.7	AttenGpKa training set	1	0	Fc1cc(F)c2[nH]c[nH+]c2c1	Fc1cc(F)c2[nH]cnc2c1	mol26395	Fc1cc(F)c2[nH]cnc2c1
11.0	AttenGpKa training set	0	-1	Fc1ccc(F)c2[nH]cnc12	Fc1ccc(F)c2[n-]cnc12	mol26396	Fc1ccc(F)c2[nH]cnc12
3.0	AttenGpKa training set	1	0	Fc1ccc(F)c2[nH+]c[nH]c12	Fc1ccc(F)c2[nH]cnc12	mol26396	Fc1ccc(F)c2[nH]cnc12
4.5	AttenGpKa training set	1	0	Fc1cc2[nH]c[nH+]c2cc1F	Fc1cc2nc[nH]c2cc1F	mol26397	Fc1cc2nc[nH]c2cc1F
5.24	AttenGpKa training set	1	0	C=CCn1c[nH+]c2ccccc21	C=CCn1cnc2ccccc21	mol26398	C=CCn1cnc2ccccc21
4.1	AttenGpKa training set	1	0	CC(=[OH+])c1nc2ccccc2[nH]1,CC(=O)c1[nH]c2ccccc2[nH+]1	CC(=O)c1nc2ccccc2[nH]1	mol26402	CC(=O)c1nc2ccccc2[nH]1
11.9	AttenGpKa training set	0	-1	CC(=O)c1nc2ccccc2[nH]1	[CH2-]C(=O)c1nc2ccccc2[nH]1,CC(=O)c1nc2ccccc2[n-]1	mol26402	CC(=O)c1nc2ccccc2[nH]1
6.13	AttenGpKa training set	1	0	CCCc1[nH]c2ccccc2[nH+]1	CCCc1nc2ccccc2[nH]1	mol26403	CCCc1nc2ccccc2[nH]1
6.49	AttenGpKa training set	1	0	Cc1ccc2c(c1)[nH+]c(C)n2C	Cc1ccc2c(c1)nc(C)n2C	mol26404	Cc1ccc2c(c1)nc(C)n2C
5.07	AttenGpKa training set	1	0	CCn1c[nH+]c2ccc(C)cc21	CCn1cnc2ccc(C)cc21	mol26405	CCn1cnc2ccc(C)cc21
6.71	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c(C)[nH]c2c1	Cc1cc(C)c2nc(C)[nH]c2c1	mol26406	Cc1cc(C)c2nc(C)[nH]c2c1
5.97	AttenGpKa training set	1	0	Cc1ccc2[nH+]c(C)n(C)c2c1	Cc1ccc2nc(C)n(C)c2c1	mol26407	Cc1ccc2nc(C)n(C)c2c1
16.92	AttenGpKa training set	-1	-2	O=C([O-])c1ccc2cc[nH]c2c1,O=C(O)c1ccc2cc[n-]c2c1	O=C([O-])c1ccc2cc[n-]c2c1	mol26410	O=C(O)c1ccc2cc[nH]c2c1
16.91	AttenGpKa training set	-1	-2	OCCc1c[n-]c2ccccc12,[O-]CCc1c[nH]c2ccccc12	[O-]CCc1c[n-]c2ccccc12	mol26411	OCCc1c[nH]c2ccccc12
8.69	AttenGpKa training set	1	0	CNCc1c[nH+]c2ccccn12,C[NH2+]Cc1cnc2ccccn12	CNCc1cnc2ccccn12	mol26413	CNCc1cnc2ccccn12
9.34	AttenGpKa training set	0	-1	NCCc1nc2ccccc2[nH]1	NCCc1nc2ccccc2[n-]1	mol26414	NCCc1nc2ccccc2[nH]1
5.4	AttenGpKa training set	1	0	C[C@@H]([OH2+])c1nc2ccccc2[nH]1,C[C@@H](O)c1[nH]c2ccccc2[nH+]1	C[C@@H](O)c1nc2ccccc2[nH]1	mol26421	CC(O)c1nc2ccccc2[nH]1
6.38	AttenGpKa training set	1	0	COc1ccc2[nH]c(C)[nH+]c2c1	COc1ccc2[nH]c(C)nc2c1	mol26422	COc1ccc2[nH]c(C)nc2c1
4.82	AttenGpKa training set	1	0	COc1[nH+]c2ccccc2n1C	COc1nc2ccccc2n1C	mol26423	COc1nc2ccccc2n1C
5.78	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]cn2C	COc1ccc2c(c1)ncn2C	mol26424	COc1ccc2c(c1)ncn2C
5.25	AttenGpKa training set	1	0	COc1cccc2c1[nH+]cn2C	COc1cccc2c1ncn2C	mol26425	COc1cccc2c1ncn2C
5.65	AttenGpKa training set	1	0	COc1ccc2[nH+]cn(C)c2c1	COc1ccc2ncn(C)c2c1	mol26426	COc1ccc2ncn(C)c2c1
12.1	AttenGpKa training set	0	-1	CCOc1nc2ccccc2[nH]1	CCOc1nc2ccccc2[n-]1	mol26427	CCOc1nc2ccccc2[nH]1
4.18	AttenGpKa training set	1	0	CCOc1[nH]c2ccccc2[nH+]1	CCOc1nc2ccccc2[nH]1	mol26427	CCOc1nc2ccccc2[nH]1
8.14	AttenGpKa training set	1	0	[NH3+]CCn1nnc2ccccc21,NCCn1[nH+]nc2ccccc21,NCCn1n[nH+]c2ccccc21	NCCn1nnc2ccccc21	mol26428	NCCn1nnc2ccccc21
6.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1nc2ccccc2[nH]1	O=[N+]([O-])c1nc2ccccc2[n-]1	mol26429	O=[N+]([O-])c1nc2ccccc2[nH]1
6.65	AttenGpKa training set	1	0	Cc1[nH]c2cc(N)cc(O)c2[nH+]1,Cc1[nH]c2cc([NH3+])cc([O-])c2[nH+]1,Cc1nc2c(O)cc([NH3+])cc2[nH]1	Cc1nc2c([O-])cc([NH3+])cc2[nH]1,Cc1nc2c(O)cc(N)cc2[nH]1,Cc1[nH]c2cc(N)cc([O-])c2[nH+]1	mol26431	Cc1nc2c(O)cc(N)cc2[nH]1
11.8	AttenGpKa training set	0	-1	CSc1nc2ccccc2[nH]1	CSc1nc2ccccc2[n-]1	mol26433	CSc1nc2ccccc2[nH]1
4.66	AttenGpKa training set	1	0	Cn1c[nH+]c2ccc(Cl)cc21	Cn1cnc2ccc(Cl)cc21	mol26435	Cn1cnc2ccc(Cl)cc21
5.25	AttenGpKa training set	1	0	Cc1[nH]c2ccc(Cl)cc2[nH+]1	Cc1nc2cc(Cl)ccc2[nH]1	mol26436	Cc1nc2cc(Cl)ccc2[nH]1
4.66	AttenGpKa training set	1	0	Cn1c[nH+]c2cc(Cl)ccc21	Cn1cnc2cc(Cl)ccc21	mol26437	Cn1cnc2cc(Cl)ccc21
9.9	AttenGpKa training set	0	-1	Fc1cc(F)c2[nH]cnc2c1F	Fc1cc(F)c2[n-]cnc2c1F	mol26439	Fc1cc(F)c2[nH]cnc2c1F
2.5	AttenGpKa training set	1	0	Fc1cc(F)c2[nH]c[nH+]c2c1F	Fc1cc(F)c2[nH]cnc2c1F	mol26439	Fc1cc(F)c2[nH]cnc2c1F
10.7	AttenGpKa training set	0	-1	Fc1cc2nc[nH]c2c(F)c1F	Fc1cc2nc[n-]c2c(F)c1F	mol26440	Fc1cc2nc[nH]c2c(F)c1F
3.1	AttenGpKa training set	1	0	Fc1cc2[nH+]c[nH]c2c(F)c1F	Fc1cc2nc[nH]c2c(F)c1F	mol26440	Fc1cc2nc[nH]c2c(F)c1F
6.6	AttenGpKa training set	1	0	CCc1[nH]c2cc(C)c(C)cc2[nH+]1	CCc1nc2cc(C)c(C)cc2[nH]1	mol26445	CCc1nc2cc(C)c(C)cc2[nH]1
6.22	AttenGpKa training set	1	0	CC(C)(C)c1[nH]c2ccccc2[nH+]1	CC(C)(C)c1nc2ccccc2[nH]1	mol26446	CC(C)(C)c1nc2ccccc2[nH]1
11.17	AttenGpKa training set	0	-1	Cn1c(/C=N/[O-])[nH+]c2ccccc21,Cn1c(/C=N/O)nc2ccccc21	Cn1c(/C=N/[O-])nc2ccccc21	mol26450	Cn1c(/C=N/O)nc2ccccc21
3.71	AttenGpKa training set	1	0	Cn1c(/C=[NH+]/O)nc2ccccc21,Cn1c(/C=N/O)[nH+]c2ccccc21	Cn1c(/C=N/[O-])[nH+]c2ccccc21,Cn1c(/C=N/O)nc2ccccc21	mol26450	Cn1c(/C=N/O)nc2ccccc21
11.1	AttenGpKa training set	0	-1	C=CSc1nc2ccccc2[nH]1	C=CSc1nc2ccccc2[n-]1	mol26452	C=CSc1nc2ccccc2[nH]1
14.55	AttenGpKa training set	0	-1	Cc1cc2cc([N+](=O)[O-])ccc2[nH]1	Cc1cc2cc([N+](=O)[O-])ccc2[n-]1	mol7691	Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
6.31	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]c(C)n2C	COc1ccc2c(c1)nc(C)n2C	mol26454	COc1ccc2c(c1)nc(C)n2C
16.91	AttenGpKa training set	-1	-2	N[C@@H](O)Cc1c[n-]c2ccccc12,N[C@@H]([O-])Cc1c[nH]c2ccccc12	N[C@@H]([O-])Cc1c[n-]c2ccccc12	mol26455	NC(O)Cc1c[nH]c2ccccc12
5.06	AttenGpKa training set	1	0	CCOc1[nH+]c2ccccc2n1C	CCOc1nc2ccccc2n1C	mol26456	CCOc1nc2ccccc2n1C
5.6	AttenGpKa training set	1	0	Cc1ccc2[nH]c([C@H](C)O)[nH+]c2c1,Cc1ccc2[nH]c([C@H](C)[OH2+])nc2c1	Cc1ccc2[nH]c([C@H](C)O)nc2c1	mol26457	Cc1ccc2[nH]c(C(C)O)nc2c1
4.9	AttenGpKa training set	2	1	[NH3+]CC[C@H]1C=[NH+]c2ccc(O)cc21	NCC[C@H]1C=[NH+]c2ccc(O)cc21,[NH3+]CC[C@H]1C=Nc2ccc(O)cc21,[NH3+]CC[C@H]1C=[NH+]c2ccc([O-])cc21	mol26458	NCCC1C=Nc2ccc(O)cc21
0.01	AttenGpKa training set	1	0	Cn1cc2cc([N+](=O)[O-])ccc2[nH+]1	Cn1cc2cc([N+](=O)[O-])ccc2n1	mol26459	Cn1cc2cc([N+](=O)[O-])ccc2n1
-1.52	AttenGpKa training set	1	0	Cn1[nH+]cc2cc([N+](=O)[O-])ccc21	Cn1ncc2cc([N+](=O)[O-])ccc21	mol26460	Cn1ncc2cc([N+](=O)[O-])ccc21
-1.49	AttenGpKa training set	1	0	Cn1[nH+]cc2ccc([N+](=O)[O-])cc21	Cn1ncc2ccc([N+](=O)[O-])cc21	mol26461	Cn1ncc2ccc([N+](=O)[O-])cc21
5.8	AttenGpKa training set	1	0	COc1cc2[nH]c[nH+]c2cc1OC	COc1cc2nc[nH]c2cc1OC	mol26463	COc1cc2nc[nH]c2cc1OC
5.5	AttenGpKa training set	1	0	COc1ccc(OC)c2[nH+]c[nH]c12	COc1ccc(OC)c2[nH]cnc12	mol26464	COc1ccc(OC)c2[nH]cnc12
2.2	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH]c[n+](O)c2c1	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1,O=[N+]([O-])c1ccc2[n-]c[n+](O)c2c1	mol26465	O=[N+]([O-])c1ccc2[nH]c[n+](O)c2c1
6.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1,O=[N+]([O-])c1ccc2[n-]c[n+](O)c2c1	O=[N+]([O-])c1ccc2[n-]c[n+]([O-])c2c1	mol26466	O=[N+]([O-])c1ccc2[nH]c[n+]([O-])c2c1
3.05	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1O	O=[N+]([O-])c1ccc2[nH]cnc2c1O,O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1[O-]	mol26467	O=[N+]([O-])c1ccc2[nH]cnc2c1O
3.05	AttenGpKa training set	1	0	O=[N+]([O-])c1cc(O)c2[nH+]c[nH]c2c1	O=[N+]([O-])c1cc(O)c2nc[nH]c2c1,O=[N+]([O-])c1cc([O-])c2[nH+]c[nH]c2c1	mol26468	O=[N+]([O-])c1cc(O)c2nc[nH]c2c1
3.33	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc2c1nnn2O,O=[N+]([O-])c1cccc2c1[nH+]nn2[O-]	O=[N+]([O-])c1cccc2c1nnn2[O-]	mol26469	O=[N+]([O-])c1cccc2c1nnn2O
-2.28	AttenGpKa training set	1	0	O=[N+]([O-])c1cccc2c1[nH+]nn2O,O=[N+]([O-])c1cccc2c1n[nH+]n2O	O=[N+]([O-])c1cccc2c1nnn2O,O=[N+]([O-])c1cccc2c1[nH+]nn2[O-]	mol26469	O=[N+]([O-])c1cccc2c1nnn2O
2.75	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH+]nn([O-])c2c1,O=[N+]([O-])c1ccc2nnn(O)c2c1	O=[N+]([O-])c1ccc2nnn([O-])c2c1	mol26470	O=[N+]([O-])c1ccc2nnn(O)c2c1
-2.59	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2n[nH+]n(O)c2c1,O=[N+]([O-])c1ccc2[nH+]nn(O)c2c1	O=[N+]([O-])c1ccc2[nH+]nn([O-])c2c1,O=[N+]([O-])c1ccc2nnn(O)c2c1	mol26470	O=[N+]([O-])c1ccc2nnn(O)c2c1
5.38	AttenGpKa training set	1	0	Cc1[nH+]c2cc(Cl)ccc2n1C	Cc1nc2cc(Cl)ccc2n1C	mol26471	Cc1nc2cc(Cl)ccc2n1C
3.44	AttenGpKa training set	1	0	Clc1cc(Cl)c2[nH+]c[nH]c2c1	Clc1cc(Cl)c2nc[nH]c2c1	mol26473	Clc1cc(Cl)c2nc[nH]c2c1
3.9	AttenGpKa training set	1	0	Clc1cc2[nH]c[nH+]c2cc1Cl	Clc1cc2nc[nH]c2cc1Cl	mol26474	Clc1cc2nc[nH]c2cc1Cl
4.22	AttenGpKa training set	1	0	FC(F)(F)c1ccc2[nH]c[nH+]c2c1	FC(F)(F)c1ccc2[nH]cnc2c1	mol7791	FC(F)(F)c1ccc2[nH]cnc2c1
0.05	AttenGpKa training set	2	1	c1ccc(-[n+]2cn3c([nH+]2)CCC3)nc1,c1ccc(-[n+]2cn3c(n2)CCC3)[nH+]c1	c1ccc(-[n+]2cn3c(n2)CCC3)nc1	mol26477	c1ccc(-[n+]2cn3c(n2)CCC3)nc1
6.6	AttenGpKa training set	1	0	Cc1cc2[nH]c(C(C)C)[nH+]c2cc1C	Cc1cc2nc(C(C)C)[nH]c2cc1C	mol26480	Cc1cc2nc(C(C)C)[nH]c2cc1C
8.11	AttenGpKa training set	1	0	CNCCc1[nH]c2cc(C)ccc2[nH+]1,C[NH2+]CCc1nc2ccc(C)cc2[nH]1	CNCCc1nc2ccc(C)cc2[nH]1	mol26483	CNCCc1nc2ccc(C)cc2[nH]1
9.4	AttenGpKa training set	0	-1	Fc1c(F)c(F)c2[nH]cnc2c1F	Fc1c(F)c(F)c2[n-]cnc2c1F	mol26484	Fc1c(F)c(F)c2[nH]cnc2c1F
2.1	AttenGpKa training set	1	0	Fc1c(F)c(F)c2[nH+]c[nH]c2c1F	Fc1c(F)c(F)c2[nH]cnc2c1F	mol26484	Fc1c(F)c(F)c2[nH]cnc2c1F
5.5	AttenGpKa training set	1	0	COc1ccc2[nH]c([C@H](C)O)[nH+]c2c1,COc1ccc2[nH]c([C@H](C)[OH2+])nc2c1	COc1ccc2[nH]c([C@H](C)O)nc2c1	mol26487	COc1ccc2[nH]c(C(C)O)nc2c1
4.1	AttenGpKa training set	1	0	COc1c([N+](=O)[O-])ccc2[nH]c[nH+]c12	COc1c([N+](=O)[O-])ccc2[nH]cnc12	mol26488	COc1c([N+](=O)[O-])ccc2[nH]cnc12
3.9	AttenGpKa training set	1	0	Cc1[nH]c2ccc([N+](=O)[O-])c(O)c2[nH+]1	Cc1nc2c(O)c([N+](=O)[O-])ccc2[nH]1,Cc1[nH]c2ccc([N+](=O)[O-])c([O-])c2[nH+]1	mol26489	Cc1nc2c(O)c([N+](=O)[O-])ccc2[nH]1
3.9	AttenGpKa training set	1	0	Cc1[nH]c2cc([N+](=O)[O-])cc(O)c2[nH+]1	Cc1[nH]c2cc([N+](=O)[O-])cc([O-])c2[nH+]1,Cc1nc2c(O)cc([N+](=O)[O-])cc2[nH]1	mol26490	Cc1nc2c(O)cc([N+](=O)[O-])cc2[nH]1
-2.67	AttenGpKa training set	1	0	COn1n[nH+]c2ccc([N+](=O)[O-])cc21,COn1[nH+]nc2ccc([N+](=O)[O-])cc21	COn1nnc2ccc([N+](=O)[O-])cc21	mol26492	COn1nnc2ccc([N+](=O)[O-])cc21
-2.22	AttenGpKa training set	1	0	COn1[nH+]nc2c([N+](=O)[O-])cccc21,COn1n[nH+]c2c([N+](=O)[O-])cccc21	COn1nnc2c([N+](=O)[O-])cccc21	mol26493	COn1nnc2c([N+](=O)[O-])cccc21
-2.3	AttenGpKa training set	1	0	C[n+]1nn(O)c2cccc([N+](=O)[O-])c21	[CH2-][n+]1nn(O)c2cccc([N+](=O)[O-])c21,C[n+]1nn([O-])c2cccc([N+](=O)[O-])c21	mol26495	C[n+]1nn(O)c2cccc([N+](=O)[O-])c21
-2.35	AttenGpKa training set	1	0	C[n+]1nn(O)c2cc([N+](=O)[O-])ccc21	C[n+]1nn([O-])c2cc([N+](=O)[O-])ccc21,[CH2-][n+]1nn(O)c2cc([N+](=O)[O-])ccc21	mol26496	C[n+]1nn(O)c2cc([N+](=O)[O-])ccc21
-4.31	AttenGpKa training set	1	0	c1ccc(-c2[nH+]oc3ccccc23)cc1	c1ccc(-c2noc3ccccc23)cc1	mol26497	c1ccc(-c2noc3ccccc23)cc1
-1.78	AttenGpKa training set	1	0	Brc1[nH+][nH]c2ccccc12	Brc1n[nH]c2ccccc12	mol26498	Brc1n[nH]c2ccccc12
4.66	AttenGpKa training set	1	0	Brc1ccc2[nH]c[nH+]c2c1	Brc1ccc2[nH]cnc2c1	mol7784	Brc1ccc2[nH]cnc2c1
12.02	AttenGpKa training set	0	-1	Brc1ccc2[nH]cnc2c1	Brc1ccc2[n-]cnc2c1	mol7784	Brc1ccc2[nH]cnc2c1
4.2	AttenGpKa training set	1	0	Brc1cccc2[nH]c[nH+]c12	Brc1cccc2[nH]cnc12	mol7783	Brc1cccc2[nH]cnc12
5.6	AttenGpKa training set	1	0	C[C@H](O)c1[nH]c2ccc(Cl)cc2[nH+]1,C[C@H]([OH2+])c1nc2cc(Cl)ccc2[nH]1	C[C@H](O)c1nc2cc(Cl)ccc2[nH]1	mol26499	CC(O)c1nc2cc(Cl)ccc2[nH]1
3.6	AttenGpKa training set	0	-1	O=C(O)C(=O)Cc1c[nH]c2ccccc12	O=C(O)C(=O)Cc1c[n-]c2ccccc12,O=C(O)C(=O)[CH-]c1c[nH]c2ccccc12,O=C([O-])C(=O)Cc1c[nH]c2ccccc12	mol26502	O=C(O)C(=O)Cc1c[nH]c2ccccc12
12.1	AttenGpKa training set	0	-1	CCN(CC)Cc1nc2ccccc2[nH]1	CCN(CC)Cc1nc2ccccc2[n-]1	mol26503	CCN(CC)Cc1nc2ccccc2[nH]1
3.0	AttenGpKa training set	2	1	CC[NH+](CC)Cc1[nH]c2ccccc2[nH+]1	CCN(CC)Cc1[nH]c2ccccc2[nH+]1,CC[NH+](CC)Cc1nc2ccccc2[nH]1	mol26503	CCN(CC)Cc1nc2ccccc2[nH]1
4.06	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12	O=C([O-])[C@@H](O)Cc1c[nH]c2ccccc12,O=C(O)[C@@H](O)Cc1c[n-]c2ccccc12,O=C(O)[C@@H]([O-])Cc1c[nH]c2ccccc12,O=C(O)[C-](O)Cc1c[nH]c2ccccc12	mol26507	O=C(O)C(O)Cc1c[nH]c2ccccc12
4.5	AttenGpKa training set	1	0	COc1cc2[nH+]c(C)[nH]c2cc1[N+](=O)[O-]	COc1cc2nc(C)[nH]c2cc1[N+](=O)[O-]	mol26510	COc1cc2nc(C)[nH]c2cc1[N+](=O)[O-]
4.5	AttenGpKa training set	1	0	COc1ccc2[nH]c(C)[nH+]c2c1[N+](=O)[O-]	COc1ccc2[nH]c(C)nc2c1[N+](=O)[O-]	mol26511	COc1ccc2[nH]c(C)nc2c1[N+](=O)[O-]
3.17	AttenGpKa training set	1	0	COc1[nH+]c2cc([N+](=O)[O-])ccc2n1C	COc1nc2cc([N+](=O)[O-])ccc2n1C	mol26512	COc1nc2cc([N+](=O)[O-])ccc2n1C
4.1	AttenGpKa training set	1	0	C[C@H](O)c1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	C[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1	mol26513	CC(O)c1nc2cc([N+](=O)[O-])ccc2[nH]1
4.01	AttenGpKa training set	1	0	CCOc1[nH]c2cc3ccccc3cc2[nH+]1	CCOc1nc2cc3ccccc3cc2[nH]1	mol26516	CCOc1nc2cc3ccccc3cc2[nH]1
11.01	AttenGpKa training set	0	-1	CCOc1nc2cc3ccccc3cc2[nH]1	CCOc1nc2cc3ccccc3cc2[n-]1	mol26516	CCOc1nc2cc3ccccc3cc2[nH]1
4.18	AttenGpKa training set	0	-1	[O-]n1n[nH+]c2cc(Br)ccc21,On1nnc2cc(Br)ccc21	[O-]n1nnc2cc(Br)ccc21	mol26517	On1nnc2cc(Br)ccc21
4.6	AttenGpKa training set	1	0	CSc1[nH]c2ccc3c(c2[nH+]1)CCCC3	CSc1nc2c3c(ccc2[nH]1)CCCC3	mol26519	CSc1nc2c3c(ccc2[nH]1)CCCC3
16.9	AttenGpKa training set	-1	-2	Cc1cccc2[n-]cc(C[C@H](N)C(=O)O)c12,Cc1cccc2[nH]cc(C[C@H](N)C(=O)[O-])c12	Cc1cccc2[n-]cc(C[C@H](N)C(=O)[O-])c12	mol26520	Cc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12
18.575	AttenGpKa training set	-2	-3	N[C@@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)O,N[C@@H](Cc1c[n-]c2ccc(O)cc12)C(=O)[O-],N[C@@H](Cc1c[nH]c2ccc([O-])cc12)C(=O)[O-]	N[C@@H](Cc1c[n-]c2ccc([O-])cc12)C(=O)[O-]	mol26522	N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
11.3	AttenGpKa training set	0	-1	C(=C/c1nc2ccccc2[nH]1)\c1ccccc1	C(=C/c1nc2ccccc2[n-]1)\c1ccccc1	mol26523	C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
4.8	AttenGpKa training set	1	0	COc1ccc(OC)c2[nH]c([C@H](C)[OH2+])nc12,COc1ccc(OC)c2[nH+]c([C@H](C)O)[nH]c12	COc1ccc(OC)c2[nH]c([C@H](C)O)nc12	mol26525	COc1ccc(OC)c2[nH]c(C(C)O)nc12
5.61	AttenGpKa training set	1	0	Cc1cc2[nH]c(-c3ccccc3)[nH+]c2cc1C	Cc1cc2nc(-c3ccccc3)[nH]c2cc1C	mol26526	Cc1cc2nc(-c3ccccc3)[nH]c2cc1C
2.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)c2[nH]ncc2c1[N+](=O)[O-],O=[N+]([O-])c1cc([O-])c2[nH][nH+]cc2c1[N+](=O)[O-]	O=[N+]([O-])c1cc([O-])c2[nH]ncc2c1[N+](=O)[O-],O=[N+]([O-])c1cc(O)c2[n-]ncc2c1[N+](=O)[O-]	mol26527	O=[N+]([O-])c1cc(O)c2[nH]ncc2c1[N+](=O)[O-]
10.3	AttenGpKa training set	0	-1	COc1ccc2c(C[C@H]([NH3+])C(=O)[O-])c[nH]c2c1,COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1	COc1ccc2c(C[C@H](N)C(=O)O)c[n-]c2c1,COc1ccc2c(C[C@H](N)C(=O)[O-])c[nH]c2c1	mol26529	COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1
16.7	AttenGpKa training set	-1	-2	COc1ccc2c(C[C@H](N)C(=O)O)c[n-]c2c1,COc1ccc2c(C[C@H](N)C(=O)[O-])c[nH]c2c1	COc1ccc2c(C[C@H](N)C(=O)[O-])c[n-]c2c1	mol26529	COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1
6.2	AttenGpKa training set	1	0	Cc1cc2[nH]c(Cc3ccccc3)[nH+]c2cc1C	Cc1cc2nc(Cc3ccccc3)[nH]c2cc1C	mol26531	Cc1cc2nc(Cc3ccccc3)[nH]c2cc1C
5.38	AttenGpKa training set	1	0	COc1ccc2c(c1)[nH+]cn2C(=O)c1ccccc1,COc1ccc2c(c1)ncn2C(=[OH+])c1ccccc1	COc1ccc2c(c1)ncn2C(=O)c1ccccc1	mol26533	COc1ccc2c(c1)ncn2C(=O)c1ccccc1
4.3	AttenGpKa training set	1	0	Ic1cccc2[nH]c[nH+]c12	Ic1cccc2[nH]cnc12	mol7789	Ic1cccc2[nH]cnc12
4.7	AttenGpKa training set	1	0	Ic1ccc2[nH]c[nH+]c2c1	Ic1ccc2[nH]cnc2c1	mol7790	Ic1ccc2[nH]cnc2c1
3.15	AttenGpKa training set	1	0	COc1cccc(-c2[nH+]c3ccccc3s2)c1O	COc1cccc(-c2[nH+]c3ccccc3s2)c1[O-],COc1cccc(-c2nc3ccccc3s2)c1O	mol26536	COc1cccc(-c2nc3ccccc3s2)c1O
9.36	AttenGpKa training set	0	-1	COc1cccc(-c2[nH+]c3ccccc3s2)c1[O-],COc1cccc(-c2nc3ccccc3s2)c1O	COc1cccc(-c2nc3ccccc3s2)c1[O-]	mol26536	COc1cccc(-c2nc3ccccc3s2)c1O
4.9	AttenGpKa training set	1	0	COc1cc(Br)c(OC)c2[nH+]c(C)[nH]c12	COc1c(Br)cc(OC)c2[nH]c(C)nc12	mol26538	COc1c(Br)cc(OC)c2[nH]c(C)nc12
16.9	AttenGpKa training set	0	-1	CN(C)Cc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12	CN(C)Cc1c[n-]c2ccc(OC(=O)c3ccccc3)cc12	mol26541	CN(C)Cc1c[nH]c2ccc(OC(=O)c3ccccc3)cc12
3.35	AttenGpKa training set	1	0	COC(=O)Nc1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH+]1,COC(=O)Nc1nc2cc(C(=[OH+])c3ccccc3)ccc2[nH]1,COC(=[OH+])Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
9.56	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
9.93	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
3.56	AttenGpKa training set	1	0	CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c(O)c1,CC[NH+](CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c(O)c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
8.43	AttenGpKa training set	0	-1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
10.11	AttenGpKa training set	0	-1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1,CCN(CC)c1ccc(-c2[nH+]c3ccccc3s2)c([O-])c1,CC[NH+](CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	CCN(CC)c1ccc(-c2nc3ccccc3s2)c([O-])c1	mol26544	CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1
6.1	AttenGpKa training set	-1	-2	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(C(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/[NH2+]c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	mol26573	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)O)cc21
6.85	AttenGpKa training set	0	-1	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])[NH2+]c2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)O)cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)O)Nc2ccc(S(=O)(=O)O)cc21	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)[O-])Nc2ccc(S(=O)(=O)O)cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2[CH-]CCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)[O-])Nc2ccc(S(=O)(=O)[O-])cc21	mol26575	CC1(C)/C(=C\C=C\C=C\c2sc3ccccc3[n+]2CCCCCC(=O)O)Nc2ccc(S(=O)(=O)[O-])cc21
6.4	AttenGpKa training set	-1	-2	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21,CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,CCN1/C(=C/C=C/C=C/C2=[NH+]c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,CC[NH+]1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21	mol26576	CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
7.5	AttenGpKa training set	-2	-3	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/[NH+](CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc([CH-]C(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21	mol26577	CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
7.5	AttenGpKa training set	-2	-3	CC1(C)C(/C=C/C=C/C=C2/[NH+](CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(S(=O)(=O)[O-])cc21	CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21	mol26578	CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21
15.93	AttenGpKa training set	0	-1	c1ccc2c(c1)[nH]c1ccccc12	c1ccc2c(c1)[n-]c1ccccc12	mol26581	c1ccc2c(c1)[nH]c1ccccc12
7.2	AttenGpKa training set	1	0	c1ccc2c(c1)[nH]c1c[nH+]ccc12	c1ccc2c(c1)[nH]c1cnccc12	mol26582	c1ccc2c(c1)[nH]c1cnccc12
14.5	AttenGpKa training set	0	-1	c1ccc2c(c1)[nH]c1cnccc12	c1ccc2c(c1)[n-]c1cnccc12	mol26582	c1ccc2c(c1)[nH]c1cnccc12
0.5	AttenGpKa training set	1	0	c1cnc2c(ccc3ncc[nH+]c32)n1,c1cnc2c(ccc3[nH+]ccnc32)n1	c1cnc2c(ccc3nccnc32)n1	mol26587	c1cnc2c(ccc3nccnc32)n1
5.2	AttenGpKa training set	1	0	Cc1c2ccccc2[nH+]c2ccccc12	Cc1c2ccccc2nc2ccccc12	mol26591	Cc1c2ccccc2nc2ccccc12
5.57	AttenGpKa training set	1	0	[NH3+]c1cc2cccnc2c2ncccc12,Nc1cc2cccnc2c2[nH+]cccc12,Nc1cc2ccc[nH+]c2c2ncccc12	Nc1cc2cccnc2c2ncccc12	mol26598	Nc1cc2cccnc2c2ncccc12
6.73	AttenGpKa training set	1	0	[NH3+]c1ccc2ccc3cccnc3c2n1,Nc1ccc2ccc3ccc[nH+]c3c2n1,Nc1ccc2ccc3cccnc3c2[nH+]1	Nc1ccc2ccc3cccnc3c2n1	mol26599	Nc1ccc2ccc3cccnc3c2n1
10.0	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
10.1	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[n-]c1cc(O)ccc21,CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
8.6	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
11.5	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[n-]c1cc(O)ccc21,CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
5.57	AttenGpKa training set	1	0	Cc1ccnc2c1ccc1ccc[nH+]c12,Cc1cc[nH+]c2c1ccc1cccnc12	Cc1ccnc2c1ccc1cccnc12	mol26613	Cc1ccnc2c1ccc1cccnc12
6.1	AttenGpKa training set	1	0	Cc1c2ccccc2[nH+]c2ccc(N)cc12,Cc1c2ccccc2nc2ccc([NH3+])cc12	Cc1c2ccccc2nc2ccc(N)cc12	mol26623	Cc1c2ccccc2nc2ccc(N)cc12
10.2	AttenGpKa training set	1	0	Cc1ccc2c([NH3+])c3ccccc3nc2c1,Cc1ccc2c(N)c3ccccc3[nH+]c2c1	Cc1ccc2c(N)c3ccccc3nc2c1	mol26624	Cc1ccc2c(N)c3ccccc3nc2c1
10.0	AttenGpKa training set	1	0	Cc1ccc2nc3ccccc3c([NH3+])c2c1,Cc1ccc2[nH+]c3ccccc3c(N)c2c1	Cc1ccc2nc3ccccc3c(N)c2c1	mol26625	Cc1ccc2nc3ccccc3c(N)c2c1
10.0	AttenGpKa training set	1	0	Cc1cccc2[nH+]c3ccccc3c(N)c12,Cc1cccc2nc3ccccc3c([NH3+])c12	Cc1cccc2nc3ccccc3c(N)c12	mol26626	Cc1cccc2nc3ccccc3c(N)c12
9.2	AttenGpKa training set	1	0	[NH3+]Cc1ccc2nc3ccccc3cc2c1,NCc1ccc2[nH+]c3ccccc3cc2c1	NCc1ccc2nc3ccccc3cc2c1	mol26627	NCc1ccc2nc3ccccc3cc2c1
10.5	AttenGpKa training set	1	0	Nc1ccc2nc3ccccc3c([NH3+])c2c1,Nc1ccc2[nH+]c3ccccc3c(N)c2c1,Nc1c2ccccc2nc2ccc([NH3+])cc12	Nc1ccc2nc3ccccc3c(N)c2c1	mol26630	Nc1ccc2nc3ccccc3c(N)c2c1
9.2	AttenGpKa training set	1	0	Nc1cccc2nc3cc([NH3+])ccc3cc12,Nc1ccc2cc3c(N)cccc3[nH+]c2c1,Nc1ccc2cc3c([NH3+])cccc3nc2c1	Nc1ccc2cc3c(N)cccc3nc2c1	mol26631	Nc1ccc2cc3c(N)cccc3nc2c1
7.2	AttenGpKa training set	1	0	Nc1ccc2cc3cccc([NH3+])c3nc2c1,Nc1ccc2cc3cccc(N)c3[nH+]c2c1,Nc1cccc2cc3ccc([NH3+])cc3nc12	Nc1ccc2cc3cccc(N)c3nc2c1	mol26634	Nc1ccc2cc3cccc(N)c3nc2c1
8.11	AttenGpKa training set	1	0	Nc1ccc2[nH+]c3c(N)cccc3cc2c1,Nc1cccc2cc3cc([NH3+])ccc3nc12,Nc1ccc2nc3c([NH3+])cccc3cc2c1	Nc1ccc2nc3c(N)cccc3cc2c1	mol26635	Nc1ccc2nc3c(N)cccc3cc2c1
-4.76	AttenGpKa training set	2	1	Cc1ccc2c(O)c3ccccc3[nH+]c2[nH+]1	Cc1ccc2c([O-])c3ccccc3[nH+]c2[nH+]1,Cc1ccc2c(O)c3ccccc3[nH+]c2n1,Cc1ccc2c(O)c3ccccc3nc2[nH+]1	mol26636	Cc1ccc2c(O)c3ccccc3nc2n1
14.1	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1	O=[N+]([O-])c1ccc2[n-]c3ccccc3c2c1	mol26640	O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1
11.86	AttenGpKa training set	0	-1	c1ccc2c(c1)c1ccccc1c1[nH]cnc21	c1ccc2c(c1)c1ccccc1c1[n-]cnc21	mol26645	c1ccc2c(c1)c1ccccc1c1[nH]cnc21
4.65	AttenGpKa training set	1	0	c1ccc2c(c1)c1ccccc1c1[nH+]c[nH]c21	c1ccc2c(c1)c1ccccc1c1[nH]cnc21	mol26645	c1ccc2c(c1)c1ccccc1c1[nH]cnc21
8.0	AttenGpKa training set	1	0	[NH+]#Cc1ccc2nc3ccccc3c(N)c2c1,N#Cc1ccc2nc3ccccc3c([NH3+])c2c1,N#Cc1ccc2[nH+]c3ccccc3c(N)c2c1	N#Cc1ccc2nc3ccccc3c(N)c2c1	mol26646	N#Cc1ccc2nc3ccccc3c(N)c2c1
9.1	AttenGpKa training set	1	0	[NH3+]CCc1c2ccccc2nc2ccccc12,NCCc1c2ccccc2[nH+]c2ccccc12	NCCc1c2ccccc2nc2ccccc12	mol26647	NCCc1c2ccccc2nc2ccccc12
10.2	AttenGpKa training set	1	0	CCc1cccc2c(N)c3ccccc3[nH+]c12,CCc1cccc2c([NH3+])c3ccccc3nc12	CCc1cccc2c(N)c3ccccc3nc12	mol26651	CCc1cccc2c(N)c3ccccc3nc12
10.5	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c3ccccc3c(N)c2c1,Cc1cc(C)c2nc3ccccc3c([NH3+])c2c1	Cc1cc(C)c2nc3ccccc3c(N)c2c1	mol26652	Cc1cc(C)c2nc3ccccc3c(N)c2c1
9.3	AttenGpKa training set	1	0	Cc1cccc2c([NH3+])c3cccc(C)c3nc12,Cc1cccc2c(N)c3cccc(C)c3[nH+]c12	Cc1cccc2c(N)c3cccc(C)c3nc12	mol26653	Cc1cccc2c(N)c3cccc(C)c3nc12
9.9	AttenGpKa training set	1	0	COc1cccc2c([NH3+])c3ccccc3nc12,COc1cccc2c(N)c3ccccc3[nH+]c12	COc1cccc2c(N)c3ccccc3nc12	mol26657	COc1cccc2c(N)c3ccccc3nc12
10.2	AttenGpKa training set	1	0	COc1cccc2nc3ccccc3c([NH3+])c12,COc1cccc2[nH+]c3ccccc3c(N)c12	COc1cccc2nc3ccccc3c(N)c12	mol26658	COc1cccc2nc3ccccc3c(N)c12
-5.04	AttenGpKa training set	2	1	Cc1cc(C)c2c(O)c3ccccc3[nH+]c2[nH+]1	Cc1cc(C)c2c(O)c3ccccc3[nH+]c2n1,Cc1cc(C)c2c([O-])c3ccccc3[nH+]c2[nH+]1,Cc1cc(C)c2c(O)c3ccccc3nc2[nH+]1	mol26659	Cc1cc(C)c2c(O)c3ccccc3nc2n1
-4.63	AttenGpKa training set	2	1	Cc1cc2c(O)c3ccccc3[nH+]c2[nH+]c1C	Cc1cc2c(O)c3ccccc3nc2[nH+]c1C,Cc1cc2c([O-])c3ccccc3[nH+]c2[nH+]c1C,Cc1cc2c(O)c3ccccc3[nH+]c2nc1C	mol26660	Cc1cc2c(O)c3ccccc3nc2nc1C
10.1	AttenGpKa training set	1	0	COc1ccc2c(N)c3ccccc3[nH+]c2c1,COc1ccc2c([NH3+])c3ccccc3nc2c1	COc1ccc2c(N)c3ccccc3nc2c1	mol26661	COc1ccc2c(N)c3ccccc3nc2c1
5.34	AttenGpKa training set	1	0	CSc1c2ccccc2[nH+]c2ccccc12	CSc1c2ccccc2nc2ccccc12	mol26664	CSc1c2ccccc2nc2ccccc12
-5.98	AttenGpKa training set	3	2	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1[NH3+]	Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1[NH3+],Cc1nc2[nH+]c3ccccc3c(O)c2cc1[NH3+],Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1N,Cc1[nH+]c2nc3ccccc3c(O)c2cc1[NH3+]	mol26665	Cc1nc2nc3ccccc3c(O)c2cc1N
8.4	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cccc(Cl)c12,Nc1c2ccccc2[nH+]c2cccc(Cl)c12	Nc1c2ccccc2nc2cccc(Cl)c12	mol26666	Nc1c2ccccc2nc2cccc(Cl)c12
8.8	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc(Cl)cc12,Nc1c2ccccc2[nH+]c2ccc(Cl)cc12	Nc1c2ccccc2nc2ccc(Cl)cc12	mol26667	Nc1c2ccccc2nc2ccc(Cl)cc12
8.3	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2c(Cl)cccc12,[NH3+]c1c2ccccc2nc2c(Cl)cccc12	Nc1c2ccccc2nc2c(Cl)cccc12	mol26668	Nc1c2ccccc2nc2c(Cl)cccc12
4.5	AttenGpKa training set	1	0	Nc1ccc2[nH+]c3cc(Cl)ccc3cc2c1,[NH3+]c1ccc2nc3cc(Cl)ccc3cc2c1	Nc1ccc2nc3cc(Cl)ccc3cc2c1	mol26669	Nc1ccc2nc3cc(Cl)ccc3cc2c1
7.1	AttenGpKa training set	1	0	C[n+]1c2ccccc2cc2c3ccccc3[nH]c21	C[n+]1c2ccccc2cc2c3ccccc3[n-]c21,[CH2-][n+]1c2ccccc2cc2c3ccccc3[nH]c21	mol26673	C[n+]1c2ccccc2cc2c3ccccc3[nH]c21
9.8	AttenGpKa training set	1	0	C[n+]1cc2c3ccccc3[nH]c2c2ccccc21	C[n+]1cc2c3ccccc3[n-]c2c2ccccc21,[CH2-][n+]1cc2c3ccccc3[nH]c2c2ccccc21	mol26674	C[n+]1cc2c3ccccc3[nH]c2c2ccccc21
11.0	AttenGpKa training set	1	0	C[n+]1c2ccccc2cc2[nH]c3ccccc3c21	[CH2-][n+]1c2ccccc2cc2[nH]c3ccccc3c21,C[n+]1c2ccccc2cc2[n-]c3ccccc3c21	mol26675	C[n+]1c2ccccc2cc2[nH]c3ccccc3c21
10.8	AttenGpKa training set	1	0	C[n+]1cc2[nH]c3ccccc3c2c2ccccc21	C[n+]1cc2[n-]c3ccccc3c2c2ccccc21,[CH2-][n+]1cc2[nH]c3ccccc3c2c2ccccc21	mol26676	C[n+]1cc2[nH]c3ccccc3c2c2ccccc21
4.3	AttenGpKa training set	1	0	CC(=[OH+])Nc1c2ccccc2nc2ccccc12,CC(=O)Nc1c2ccccc2[nH+]c2ccccc12	CC(=O)Nc1c2ccccc2nc2ccccc12	mol26678	CC(=O)Nc1c2ccccc2nc2ccccc12
8.7	AttenGpKa training set	1	0	NC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1,NC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,NC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1	NC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26679	NC(=O)c1ccc2nc3ccccc3c(N)c2c1
8.5	AttenGpKa training set	1	0	C[NH+](C)c1ccc2cc3cc(N)ccc3nc2c1,CN(C)c1ccc2cc3cc([NH3+])ccc3nc2c1,CN(C)c1ccc2cc3cc(N)ccc3[nH+]c2c1	CN(C)c1ccc2cc3cc(N)ccc3nc2c1	mol26680	CN(C)c1ccc2cc3cc(N)ccc3nc2c1
10.3	AttenGpKa training set	1	0	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
-3.0	AttenGpKa training set	2	1	Cc1cc2cc3cc(C)c([NH3+])cc3[nH+]c2cc1N,Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1[NH3+]	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
0.5	AttenGpKa training set	2	1	Cc1cc2cc3cc(C)c([NH3+])cc3[nH+]c2cc1N,Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1[NH3+]	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
8.9	AttenGpKa training set	1	0	Cc1cc2cc3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2cc3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	mol26681	Cc1cc2cc3cc(C)c(N)cc3nc2cc1N
9.0	AttenGpKa training set	1	0	Cc1c(N)ccc2cc3ccc(N)c(C)c3[nH+]c12,Cc1c(N)ccc2cc3ccc([NH3+])c(C)c3nc12	Cc1c(N)ccc2cc3ccc(N)c(C)c3nc12	mol26682	Cc1c(N)ccc2cc3ccc(N)c(C)c3nc12
10.4	AttenGpKa training set	1	0	Cc1cc(N)cc2[nH+]c3cc(N)cc(C)c3cc12,Cc1cc(N)cc2nc3cc([NH3+])cc(C)c3cc12	Cc1cc(N)cc2nc3cc(N)cc(C)c3cc12	mol26683	Cc1cc(N)cc2nc3cc(N)cc(C)c3cc12
3.0	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2ccc(C(=O)O)cc12,Nc1c2ccccc2nc2ccc(C(O)=[OH+])cc12,[NH3+]c1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12,[NH3+]c1c2ccccc2nc2ccc(C(=O)O)cc12	[NH3+]c1c2ccccc2nc2ccc(C(=O)[O-])cc12,Nc1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12	mol26685	Nc1c2ccccc2nc2ccc(C(=O)O)cc12
9.9	AttenGpKa training set	0	-1	[NH3+]c1c2ccccc2nc2ccc(C(=O)[O-])cc12,Nc1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2[nH+]c2ccc(C(=O)[O-])cc12	[NH-]c1c2ccccc2nc2ccc(C(=O)O)cc12,Nc1c2ccccc2nc2ccc(C(=O)[O-])cc12	mol26685	Nc1c2ccccc2nc2ccc(C(=O)O)cc12
9.3	AttenGpKa training set	1	0	OCC[NH2+]c1c2ccccc2nc2ccccc12,[OH2+]CCNc1c2ccccc2nc2ccccc12,OCCNc1c2ccccc2[nH+]c2ccccc12	OCCNc1c2ccccc2nc2ccccc12	mol26686	OCCNc1c2ccccc2nc2ccccc12
7.9	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc([N+](=O)[O-])cc12,Nc1c2ccccc2[nH+]c2ccc([N+](=O)[O-])cc12	Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12	mol26688	Nc1c2ccccc2nc2ccc([N+](=O)[O-])cc12
7.8	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2c([N+](=O)[O-])cccc12,[NH3+]c1c2ccccc2nc2c([N+](=O)[O-])cccc12	Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12	mol26689	Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12
7.8	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol26690	Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
5.68	AttenGpKa training set	1	0	CCSc1c2ccccc2[nH+]c2ccccc12	CCSc1c2ccccc2nc2ccccc12	mol26691	CCSc1c2ccccc2nc2ccccc12
6.2	AttenGpKa training set	1	0	COc1ccc2cc3ccc(OC)cc3[nH+]c2c1	COc1ccc2cc3ccc(OC)cc3nc2c1	mol26692	COc1ccc2cc3ccc(OC)cc3nc2c1
-5.41	AttenGpKa training set	2	1	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1Cl	Cc1nc2[nH+]c3ccccc3c(O)c2cc1Cl,Cc1[nH+]c2nc3ccccc3c(O)c2cc1Cl,Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1Cl	mol26695	Cc1nc2nc3ccccc3c(O)c2cc1Cl
9.8	AttenGpKa training set	1	0	CCCC[NH2+]c1c2ccccc2nc2ccccc12,CCCCNc1c2ccccc2[nH+]c2ccccc12	CCCCNc1c2ccccc2nc2ccccc12	mol26706	CCCCNc1c2ccccc2nc2ccccc12
8.5	AttenGpKa training set	1	0	COC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1,COC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,COC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1	COC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26707	COC(=O)c1ccc2nc3ccccc3c(N)c2c1
-4.9	AttenGpKa training set	2	1	CC(C)Cc1ccc2c(O)c3ccccc3[nH+]c2[nH+]1	CC(C)Cc1ccc2c(O)c3ccccc3[nH+]c2n1,CC(C)Cc1ccc2c(O)c3ccccc3nc2[nH+]1,CC(C)Cc1ccc2c([O-])c3ccccc3[nH+]c2[nH+]1	mol26708	CC(C)Cc1ccc2c(O)c3ccccc3nc2n1
7.5	AttenGpKa training set	1	0	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1[NH3+],Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1N	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N	mol5122	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
0.5	AttenGpKa training set	2	1	Cc1cc2[nH+]c3ccc([NH+](C)C)cc3nc2cc1N,Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1[NH3+],Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1[NH3+],Cc1cc2[nH+]c3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1[NH3+]	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1[NH3+],Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1N,Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1N,Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1N	mol5122	Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
8.7	AttenGpKa training set	1	0	Nc1c2ccccc2nc2ccc(C(=O)O[NH3+])cc12,NOC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1,NOC(=[OH+])c1ccc2nc3ccccc3c(N)c2c1,NOC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1	NOC(=O)c1ccc2nc3ccccc3c(N)c2c1	mol26709	NOC(=O)c1ccc2nc3ccccc3c(N)c2c1
11.5	AttenGpKa training set	1	0	CCOc1ccc2[nH+]c3cc(N)ccc3c(N)c2c1,CCOc1ccc2nc3cc(N)ccc3c([NH3+])c2c1,CCOc1ccc2nc3cc([NH3+])ccc3c(N)c2c1	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	mol26711	CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
6.4	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3c(SC)c2c1	COc1ccc2nc3ccccc3c(SC)c2c1	mol26712	COc1ccc2nc3ccccc3c(SC)c2c1
13.05	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1	O=[N+]([O-])c1ccc2[n-]c3ccc([N+](=O)[O-])cc3c2c1	mol26714	O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1
1.5	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc2cc3ccccc3[nH+]c2c1	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1,O=S(=O)([O-])c1ccc2cc3ccccc3[nH+]c2c1	mol26715	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1
4.74	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1,O=S(=O)([O-])c1ccc2cc3ccccc3[nH+]c2c1	O=S(=O)([O-])c1ccc2cc3ccccc3nc2c1	mol26715	O=S(=O)(O)c1ccc2cc3ccccc3nc2c1
7.7	AttenGpKa training set	1	0	COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C	COc1ccc2c(c1)cc1c3ccccc3[n-]c1[n+]2C,[CH2-][n+]1c2ccc(OC)cc2cc2c3ccccc3[nH]c21	mol26717	COc1ccc2c(c1)cc1c3ccccc3[nH]c1[n+]2C
3.5	AttenGpKa training set	1	0	Cc1cc(C)c2[nH+]c3c(C)cc(C)c(C)c3cc2c1C	Cc1cc(C)c2nc3c(C)cc(C)c(C)c3cc2c1C	mol26718	Cc1cc(C)c2nc3c(C)cc(C)c(C)c3cc2c1C
6.7	AttenGpKa training set	1	0	C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21	[CH2-][n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21,C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[n-]c21	mol26719	C[n+]1c2cc(Cl)ccc2cc2c3ccccc3[nH]c21
9.7	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2ccc(-c3ccccc3)cc12,Nc1c2ccccc2[nH+]c2ccc(-c3ccccc3)cc12	Nc1c2ccccc2nc2ccc(-c3ccccc3)cc12	mol26723	Nc1c2ccccc2nc2ccc(-c3ccccc3)cc12
9.2	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2c(-c3ccccc3)cccc12,Nc1c2ccccc2[nH+]c2c(-c3ccccc3)cccc12	Nc1c2ccccc2nc2c(-c3ccccc3)cccc12	mol26724	Nc1c2ccccc2nc2c(-c3ccccc3)cccc12
11.0	AttenGpKa training set	0	-1	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	[NH-]S(=O)(=O)c1ccc2nc3cc(N)ccc3cc2c1,[NH-]c1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	mol26725	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1
7.2	AttenGpKa training set	1	0	Nc1ccc2cc3cc(S([NH3+])(=O)=O)ccc3nc2c1,NS(=O)(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1,Nc1ccc2cc3cc(S(N)(=O)=O)ccc3[nH+]c2c1	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1	mol26725	Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1
9.2	AttenGpKa training set	1	0	c1ccc2c([NH2+]C3CCCCC3)c3ccccc3nc2c1,c1ccc2c(NC3CCCCC3)c3ccccc3[nH+]c2c1	c1ccc2c(NC3CCCCC3)c3ccccc3nc2c1	mol26726	c1ccc2c(NC3CCCCC3)c3ccccc3nc2c1
8.2	AttenGpKa training set	1	0	Nc1cc2nc3cc([NH3+])c(Cl)cc3cc2cc1Cl,Nc1cc2[nH+]c3cc(N)c(Cl)cc3cc2cc1Cl	Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl	mol26727	Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl
-0.04	AttenGpKa training set	1	0	CC(=O)N(OC(C)=[OH+])c1ccc2c(n1)[nH]c1ccccc12,CC(=O)ON(C(C)=[OH+])c1ccc2c(n1)[nH]c1ccccc12,CC(=O)ON(C(C)=O)c1ccc2c([nH]c3ccccc32)[nH+]1	CC(=O)ON(C(C)=O)c1ccc2c(n1)[nH]c1ccccc12	mol26729	CC(=O)ON(C(C)=O)c1ccc2c(n1)[nH]c1ccccc12
6.23	AttenGpKa training set	1	0	CCCSc1c2ccccc2[nH+]c2ccc(OC)cc12	CCCSc1c2ccccc2nc2ccc(OC)cc12	mol26730	CCCSc1c2ccccc2nc2ccc(OC)cc12
7.1	AttenGpKa training set	2	1	CN(C)CSc1c2ccccc2[nH+]c2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2[nH+]c2cc(N)ccc12	CN(C)CSc1c2ccccc2[nH+]c2cc(N)ccc12,CN(C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2nc2cc(N)ccc12	mol26731	CN(C)CSc1c2ccccc2nc2cc(N)ccc12
1.73	AttenGpKa training set	1	0	CC(C)(C)C(=O)ONc1ccc2c([nH]c3ccccc32)[nH+]1,CC(C)(C)C(=O)O[NH2+]c1ccc2c(n1)[nH]c1ccccc12,CC(C)(C)C(=[OH+])ONc1ccc2c(n1)[nH]c1ccccc12	CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12	mol26732	CC(C)(C)C(=O)ONc1ccc2c(n1)[nH]c1ccccc12
8.2	AttenGpKa training set	1	0	Nc1ccc(-c2c3ccccc3[nH+]c3cc(N)ccc23)cc1,Nc1ccc(-c2c3ccccc3nc3cc([NH3+])ccc23)cc1,Nc1ccc2c(-c3ccc([NH3+])cc3)c3ccccc3nc2c1	Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1	mol26734	Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1
-5.51	AttenGpKa training set	2	1	Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1Br	Cc1[nH+]c2nc3ccccc3c(O)c2cc1Br,Cc1nc2[nH+]c3ccccc3c(O)c2cc1Br,Cc1[nH+]c2[nH+]c3ccccc3c([O-])c2cc1Br	mol26737	Cc1nc2nc3ccccc3c(O)c2cc1Br
9.7	AttenGpKa training set	1	0	CCCCCCC[NH2+]c1c2ccccc2nc2ccccc12,CCCCCCCNc1c2ccccc2[nH+]c2ccccc12	CCCCCCCNc1c2ccccc2nc2ccccc12	mol26739	CCCCCCCNc1c2ccccc2nc2ccccc12
5.6	AttenGpKa training set	1	0	[NH3+]c1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1,Nc1ccc(/C=C/c2cccc3cc4ccccc4[nH+]c23)cc1	Nc1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1	mol26740	Nc1ccc(/C=C/c2cccc3cc4ccccc4nc23)cc1
6.13	AttenGpKa training set	2	1	COc1cccc2c(SC[NH+](C)C)c3ccccc3[nH+]c12	COc1cccc2c(SCN(C)C)c3ccccc3[nH+]c12,COc1cccc2c(SC[NH+](C)C)c3ccccc3nc12	mol26743	COc1cccc2c(SCN(C)C)c3ccccc3nc12
6.6	AttenGpKa training set	1	0	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[n-]c21,[CH2-][n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21	mol26747	C[n+]1c2ccc(Br)cc2cc2c3ccccc3[nH]c21
6.6	AttenGpKa training set	1	0	C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21	[CH2-][n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21,C[n+]1c2cc(Br)ccc2cc2c3ccccc3[n-]c21	mol26748	C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21
9.6	AttenGpKa training set	1	0	Cc1cc2c(-c3ccccc3)c3cc(C)c([NH3+])cc3nc2cc1N,Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3[nH+]c2cc1N	Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N	mol26749	Cc1cc2c(-c3ccccc3)c3cc(C)c(N)cc3nc2cc1N
6.13	AttenGpKa training set	1	0	COc1ccc2[nH+]c3ccccc3c(Sc3ccccc3)c2c1	COc1ccc2nc3ccccc3c(Sc3ccccc3)c2c1	mol26753	COc1ccc2nc3ccccc3c(Sc3ccccc3)c2c1
8.9	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2C,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2C	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2C	mol26756	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2C
6.9	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N
9.1	AttenGpKa training set	1	0	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+],COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N,COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N	mol26757	COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N
5.51	AttenGpKa training set	1	0	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3[nH+]c2c1,[NH3+]c1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1	mol26758	Nc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3nc2c1
6.0	AttenGpKa training set	1	0	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)[nH+]c3c2n1	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1	mol26759	Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
9.5	AttenGpKa training set	1	0	CCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc12,CCCCCCCCCCCC[NH2+]c1c2ccccc2nc2ccccc12	CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	mol26760	CCCCCCCCCCCCNc1c2ccccc2nc2ccccc12
9.0	AttenGpKa training set	1	0	c1ccc2c(NCC[NH2+]c3c4ccccc4nc4ccccc34)c3ccccc3nc2c1,c1ccc2c(NCCNc3c4ccccc4[nH+]c4ccccc34)c3ccccc3nc2c1	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1	mol26761	c1ccc2c(NCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
9.3	AttenGpKa training set	1	0	CCCCCCCCCCCCCCCCNc1c2ccccc2[nH+]c2ccccc12,CCCCCCCCCCCCCCCC[NH2+]c1c2ccccc2nc2ccccc12	CCCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12	mol26762	CCCCCCCCCCCCCCCCNc1c2ccccc2nc2ccccc12
4.59	AttenGpKa training set	0	-1	CC1C(=O)CCC1=O	CC1C(=O)[CH-]CC1=O,C[C-]1C(=O)CCC1=O	mol26776	CC1C(=O)CCC1=O
3.4	AttenGpKa training set	0	-1	C[C@@H]1C(=O)CC(=O)C1=O	C[C@@H]1C(=O)[CH-]C(=O)C1=O,C[C-]1C(=O)CC(=O)C1=O	mol26788	CC1C(=O)CC(=O)C1=O
4.7	AttenGpKa training set	0	-1	CCC1C(=O)CCC1=O	CC[C-]1C(=O)CCC1=O,CCC1C(=O)[CH-]CC1=O	mol26789	CCC1C(=O)CCC1=O
13.6	AttenGpKa training set	-1	-2	CC(=O)[CH-]S(=O)(=O)O,CC(=O)CS(=O)(=O)[O-],[CH2-]C(=O)CS(=O)(=O)O	CC(=O)[CH-]S(=O)(=O)[O-],[CH2-]C(=O)CS(=O)(=O)[O-],[CH2-]C(=O)[CH-]S(=O)(=O)O	mol26802	CC(=O)CS(=O)(=O)O
3.5	AttenGpKa training set	0	-1	CC[C@H]1C(=O)CC(=O)C1=O	CC[C@H]1C(=O)[CH-]C(=O)C1=O,CC[C-]1C(=O)CC(=O)C1=O	mol26809	CCC1C(=O)CC(=O)C1=O
5.1	AttenGpKa training set	0	-1	CC(C)C1C(=O)CCC1=O	CC(C)[C-]1C(=O)CCC1=O,CC(C)C1C(=O)[CH-]CC1=O	mol26810	CC(C)C1C(=O)CCC1=O
9.8	AttenGpKa training set	0	-1	C/C(O)=C1\CCCCC1=O	C/C(O)=C1\CCC[CH-]C1=O,[CH2-]/C(O)=C1\CCCCC1=O,C/C([O-])=C1\CCCCC1=O	mol26811	C/C(O)=C1\CCCCC1=O
10.52	AttenGpKa training set	0	-1	COC(=O)[C@H]1CCCC1=O	COC(=O)[C@H]1CC[CH-]C1=O,COC(=O)[C-]1CCCC1=O	mol26812	COC(=O)C1CCCC1=O
7.12	AttenGpKa training set	0	-1	O=C1CC(=O)c2ccccc21	O=C1[CH-]C(=O)c2ccccc21	mol10826	O=C1CC(=O)c2ccccc21
9.03	AttenGpKa training set	0	-1	O=C1CCCS(=O)(=O)C1	O=C1[CH-]S(=O)(=O)CCC1,O=C1[CH-]CCS(=O)(=O)C1	mol26817	O=C1CCCS(=O)(=O)C1
11.19	AttenGpKa training set	1	0	CC/[NH+]=C1/C=C(OC)CCC1	CC/N=C1/C=C(OC)CCC1	mol26829	CC/N=C1/C=C(OC)CCC1
3.5	AttenGpKa training set	0	-1	CC(C)[C@@H]1C(=O)CC(=O)C1=O	CC(C)[C-]1C(=O)CC(=O)C1=O,CC(C)[C@@H]1C(=O)[CH-]C(=O)C1=O	mol26833	CC(C)C1C(=O)CC(=O)C1=O
4.25	AttenGpKa training set	0	-1	CC(=O)NC1=C(O)CCC1=O	CC(=O)NC1=C(O)C[CH-]C1=O,CC(=O)NC1=C([O-])CCC1=O,CC(=O)NC1=C(O)[CH-]CC1=O,CC(=O)[N-]C1=C(O)CCC1=O	mol26835	CC(=O)NC1=C(O)CCC1=O
4.25	AttenGpKa training set	0	-1	CC(=O)NC1C(=O)CCC1=O	CC(=O)NC1C(=O)[CH-]CC1=O,CC(=O)[N-]C1C(=O)CCC1=O,CC(=O)N[C-]1C(=O)CCC1=O	mol26836	CC(=O)NC1C(=O)CCC1=O
7.9	AttenGpKa training set	0	-1	C/C(O)=C/C(=O)c1ccccc1	C/C([O-])=C/C(=O)c1ccccc1,[CH2-]/C(O)=C/C(=O)c1ccccc1	mol26845	C/C(O)=C/C(=O)c1ccccc1
11.28	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/C(C)C)CCC1	COC1=C/C(=N/C(C)C)CCC1	mol26857	COC1=C/C(=N/C(C)C)CCC1
14.45	AttenGpKa training set	0	-1	CC(=O)NCC(=O)c1ccccc1	CC(=O)N[CH-]C(=O)c1ccccc1,CC(=O)[N-]CC(=O)c1ccccc1	mol26870	CC(=O)NCC(=O)c1ccccc1
7.0	AttenGpKa training set	0	-1	CC(=O)C(Br)C(C)=O	[CH2-]C(=O)C(Br)C(C)=O,CC(=O)[C-](Br)C(C)=O	mol26871	CC(=O)C(Br)C(C)=O
4.7	AttenGpKa training set	0	-1	CC(=O)C(C(C)=O)S(C)(=O)=O	CC(=O)[C-](C(C)=O)S(C)(=O)=O,[CH2-]C(=O)C(C(C)=O)S(C)(=O)=O	mol26872	CC(=O)C(C(C)=O)S(C)(=O)=O
10.28	AttenGpKa training set	0	-1	COC(=O)CC(=O)c1ccccc1	COC(=O)[CH-]C(=O)c1ccccc1	mol26873	COC(=O)CC(=O)c1ccccc1
11.3	AttenGpKa training set	0	-1	C[C@H]1CCC(=O)[C@@H]2C(=O)CCC[C@@H]21	C[C@H]1CCC(=O)[C@@H]2C(=O)[CH-]CC[C@@H]21,C[C@H]1CCC(=O)[C-]2C(=O)CCC[C@@H]21,C[C@H]1C[CH-]C(=O)[C@@H]2C(=O)CCC[C@@H]21	mol26882	CC1CCC(=O)C2C(=O)CCCC12
11.24	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/C(C)(C)C)CCC1	COC1=C/C(=N/C(C)(C)C)CCC1	mol26885	COC1=C/C(=N/C(C)(C)C)CCC1
3.7	AttenGpKa training set	1	0	CC(=O)NC1=C(O)CC(C)(C)CC1=[OH+],CC(=[OH+])NC1=C(O)CC(C)(C)CC1=O	CC(=O)NC1=C(O)CC(C)(C)CC1=O	mol26914	CC(=O)NC1=C(O)CC(C)(C)CC1=O
3.7	AttenGpKa training set	1	0	CC(=O)NC1C(=O)CC(C)(C)CC1=[OH+],CC(=[OH+])NC1C(=O)CC(C)(C)CC1=O	CC(=O)NC1C(=O)CC(C)(C)CC1=O	mol26915	CC(=O)NC1C(=O)CC(C)(C)CC1=O
4.32	AttenGpKa training set	0	-1	O=C1C=C(C2=C(O)CCCC2=O)CCC1	O=C1C=C(C2=C(O)CCCC2=O)[CH-]CC1,O=C1C=C(C2=C(O)CCCC2=O)CC[CH-]1,O=C1C=C(C2=C(O)[CH-]CCC2=O)CCC1,O=C1C=C(C2=C(O)CC[CH-]C2=O)CCC1,O=C1C=C(C2=C([O-])CCCC2=O)CCC1	mol26925	O=C1C=C(C2=C(O)CCCC2=O)CCC1
4.825	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)C(F)(F)F	O=C([CH-]C(=O)C(F)(F)F)C(F)(F)F	mol26931	O=C(CC(=O)C(F)(F)F)C(F)(F)F
4.35	AttenGpKa training set	0	-1	O=C1CCC(O)=C1NC(=O)C(F)(F)F	O=C1C[CH-]C(O)=C1NC(=O)C(F)(F)F,O=C1CCC([O-])=C1NC(=O)C(F)(F)F,O=C1[CH-]CC(O)=C1NC(=O)C(F)(F)F,O=C1CCC(O)=C1[N-]C(=O)C(F)(F)F	mol26933	O=C1CCC(O)=C1NC(=O)C(F)(F)F
4.35	AttenGpKa training set	0	-1	O=C1CCC(=O)C1NC(=O)C(F)(F)F	O=C1[CH-]CC(=O)C1NC(=O)C(F)(F)F,O=C1CCC(=O)[C-]1NC(=O)C(F)(F)F,O=C1CCC(=O)C1[N-]C(=O)C(F)(F)F	mol26934	O=C1CCC(=O)C1NC(=O)C(F)(F)F
5.1	AttenGpKa training set	0	-1	O=C(NC1C(=O)CCC1=O)c1ccccc1	O=C(NC1C(=O)[CH-]CC1=O)c1ccccc1,O=C(N[C-]1C(=O)CCC1=O)c1ccccc1,O=C([N-]C1C(=O)CCC1=O)c1ccccc1	mol26954	O=C(NC1C(=O)CCC1=O)c1ccccc1
5.1	AttenGpKa training set	0	-1	O=C1CCC(O)=C1NC(=O)c1ccccc1	O=C1CCC([O-])=C1NC(=O)c1ccccc1,O=C1CCC(O)=C1[N-]C(=O)c1ccccc1,O=C1C[CH-]C(O)=C1NC(=O)c1ccccc1,O=C1[CH-]CC(O)=C1NC(=O)c1ccccc1	mol26955	O=C1CCC(O)=C1NC(=O)c1ccccc1
13.725	AttenGpKa training set	-2	-3	O=C(CS(=O)(=O)[O-])CS(=O)(=O)[O-],O=C([CH-]S(=O)(=O)O)[CH-]S(=O)(=O)O,O=C([CH-]S(=O)(=O)[O-])CS(=O)(=O)O,O=C([CH-]S(=O)(=O)O)CS(=O)(=O)[O-]	O=C([CH-]S(=O)(=O)[O-])[CH-]S(=O)(=O)O,O=C([CH-]S(=O)(=O)[O-])CS(=O)(=O)[O-]	mol26956	O=C(CS(=O)(=O)O)CS(=O)(=O)O
4.1	AttenGpKa training set	0	-1	O=C1c2ccccc2C(=O)C1c1ccccc1	O=C1c2ccccc2C(=O)[C-]1c1ccccc1	mol12012	O=C1c2ccccc2C(=O)C1c1ccccc1
9.375	AttenGpKa training set	0	-1	O=C(CC(=O)c1ccccc1)c1ccccc1	O=C([CH-]C(=O)c1ccccc1)c1ccccc1	mol12013	O=C(CC(=O)c1ccccc1)c1ccccc1
11.08	AttenGpKa training set	1	0	COC1=C/C(=[NH+]/CCc2ccccc2)CCC1	COC1=C/C(=N/CCc2ccccc2)CCC1	mol26984	COC1=C/C(=N/CCc2ccccc2)CCC1
5.04	AttenGpKa training set	0	-1	O=C(c1ccccc1)[C@@H](c1ccccc1)[N+](=O)[O-]	O=C(c1ccccc1)[C-](c1ccccc1)[N+](=O)[O-]	mol27003	O=C(c1ccccc1)C(c1ccccc1)[N+](=O)[O-]
6.94	AttenGpKa training set	0	-1	COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1	COc1ccc(C(=O)[CH-]C(=O)C(F)(F)F)cc1	mol27020	COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
4.2	AttenGpKa training set	1	0	[OH+]=C(/C=C1\C=CNc2ccccc21)c1ccccc1,O=C(/C=C1\C=C[NH2+]c2ccccc21)c1ccccc1	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1	mol27028	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1
10.07	AttenGpKa training set	1	0	[OH+]=C(/C=C1\C=CNc2ccccc21)c1ccccc1,O=C(/C=C1\C=C[NH2+]c2ccccc21)c1ccccc1	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1	mol27028	O=C(/C=C1\C=CNc2ccccc21)c1ccccc1
3.38	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)C(=O)C1	CC1(C)CC(=O)C([N-]C(=O)C(F)(F)F)C(=O)C1,CC1(C)[CH-]C(=O)C(NC(=O)C(F)(F)F)C(=O)C1,CC1(C)CC(=O)[C-](NC(=O)C(F)(F)F)C(=O)C1	mol27031	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)C(=O)C1
3.38	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C(O)C1	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C([O-])C1,CC1(C)[CH-]C(=O)C(NC(=O)C(F)(F)F)=C(O)C1,CC1(C)CC(=O)C([N-]C(=O)C(F)(F)F)=C(O)C1,CC1(C)[CH-]C(O)=C(NC(=O)C(F)(F)F)C(=O)C1	mol27032	CC1(C)CC(=O)C(NC(=O)C(F)(F)F)=C(O)C1
9.5	AttenGpKa training set	0	-1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)c1ccccc1	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C-]2C(=O)c1ccccc1	mol27036	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)c1ccccc1
4.5	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C(O)C1	CC1(C)[CH-]C(=O)C(NC(=O)c2ccccc2)=C(O)C1,CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C([O-])C1,CC1(C)[CH-]C(O)=C(NC(=O)c2ccccc2)C(=O)C1,CC1(C)CC(=O)C([N-]C(=O)c2ccccc2)=C(O)C1	mol27047	CC1(C)CC(=O)C(NC(=O)c2ccccc2)=C(O)C1
4.5	AttenGpKa training set	0	-1	CC1(C)CC(=O)C(NC(=O)c2ccccc2)C(=O)C1	CC1(C)CC(=O)[C-](NC(=O)c2ccccc2)C(=O)C1,CC1(C)[CH-]C(=O)C(NC(=O)c2ccccc2)C(=O)C1,CC1(C)CC(=O)C([N-]C(=O)c2ccccc2)C(=O)C1	mol27048	CC1(C)CC(=O)C(NC(=O)c2ccccc2)C(=O)C1
5.38	AttenGpKa training set	0	-1	O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	O=C([CH-]C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	mol27054	O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
3.45	AttenGpKa training set	1	0	CC(C)(C)/[NH+]=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=[OH+])CCC1	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/[NH+]=C1/C=C(C2=C([O-])CCCC2=O)CCC1	mol27055	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1
11.55	AttenGpKa training set	0	-1	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1,CC(C)(C)/[NH+]=C1/C=C(C2=C([O-])CCCC2=O)CCC1	CC(C)(C)/N=C1/C=C(C2=C([O-])CCCC2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)CC[CH-]C2=O)CCC1,CC(C)(C)/N=C1/C=C(C2=C(O)[CH-]CCC2=O)CCC1	mol27055	CC(C)(C)/N=C1/C=C(C2=C(O)CCCC2=O)CCC1
3.5	AttenGpKa training set	1	0	CN1/C(=C/C(=[OH+])c2ccccc2)C=Cc2ccccc21,C[NH+]1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21	CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21	mol27056	CN1/C(=C/C(=O)c2ccccc2)C=Cc2ccccc21
4.2	AttenGpKa training set	1	0	CN1C=C/C(=C\C(=[OH+])c2ccccc2)c2ccccc21,C[NH+]1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21	CN1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21	mol27058	CN1C=C/C(=C\C(=O)c2ccccc2)c2ccccc21
4.2	AttenGpKa training set	0	-1	O=C1CCC(=O)C1Cc1ccc(Br)cc1	O=C1CCC(=O)[C-]1Cc1ccc(Br)cc1,O=C1[CH-]CC(=O)C1Cc1ccc(Br)cc1	mol27065	O=C1CCC(=O)C1Cc1ccc(Br)cc1
3.96	AttenGpKa training set	0	-1	O=C1CC(=O)[C@H](Cc2ccc(Br)cc2)C1	O=C1[CH-][C@@H](Cc2ccc(Br)cc2)C(=O)C1,O=C1[CH-]C(=O)[C@H](Cc2ccc(Br)cc2)C1,O=C1CC(=O)[C-](Cc2ccc(Br)cc2)C1	mol27066	O=C1CC(=O)C(Cc2ccc(Br)cc2)C1
4.24	AttenGpKa training set	0	-1	C[C@@H]1C(=O)C[C@@H](Cc2ccc(Br)cc2)C1=O	C[C@@H]1C(=O)C[C-](Cc2ccc(Br)cc2)C1=O,C[C@@H]1C(=O)[CH-][C@@H](Cc2ccc(Br)cc2)C1=O,C[C-]1C(=O)C[C@@H](Cc2ccc(Br)cc2)C1=O	mol27074	CC1C(=O)CC(Cc2ccc(Br)cc2)C1=O
-1.1	AttenGpKa training set	1	0	CNC=[OH+]	CNC=O	mol27138	CNC=O
18.5	AttenGpKa training set	0	-1	CNC=O	C[N-]C=O	mol27138	CNC=O
19.4	AttenGpKa training set	0	-1	CNC(C)=O	C[N-]C(C)=O	mol3082	CNC(C)=O
-0.49	AttenGpKa training set	1	0	CNC(C)=[OH+]	CNC(C)=O	mol3082	CNC(C)=O
13.45	AttenGpKa training set	0	-1	N#CCC(N)=O	N#C[CH-]C(N)=O,N#CCC([NH-])=O	mol27141	N#CCC(N)=O
-0.7	AttenGpKa training set	1	0	CCC(=[OH+])NC	CCC(=O)NC	mol27142	CCC(=O)NC
4.4	AttenGpKa training set	1	0	O=C1C=CC(=[OH+])N1	O=C1C=CC(=O)N1	mol27145	O=C1C=CC(=O)N1
0.1065	AttenGpKa training set	1	0	[OH+]=C1CCCCN1	O=C1CCCCN1	mol27147	O=C1CCCCN1
12.05	AttenGpKa training set	0	-1	CC(=O)NC(C)=O	CC(=O)[N-]C(C)=O	mol27149	CC(=O)NC(C)=O
-0.56	AttenGpKa training set	1	0	CCC(=[OH+])N(C)C	CCC(=O)N(C)C	mol27150	CCC(=O)N(C)C
-1.14	AttenGpKa training set	1	0	CNC(=[OH+])C(C)C	CNC(=O)C(C)C	mol27153	CNC(=O)C(C)C
-2.25	AttenGpKa training set	1	0	CC(=[SH+])N(C)C	CC(=S)N(C)C	mol8717	CC(=S)N(C)C
-1.76	AttenGpKa training set	1	0	NC(=[OH+])c1ccco1	NC(=O)c1ccco1	mol5675	NC(=O)c1ccco1
10.36	AttenGpKa training set	0	-1	NC(=O)C(F)(F)F	[NH-]C(=O)C(F)(F)F	mol21063	NC(=O)C(F)(F)F
-0.2665	AttenGpKa training set	1	0	[OH+]=C1CCCCCN1	O=C1CCCCCN1	mol27155	O=C1CCCCCN1
12.23	AttenGpKa training set	0	-1	CN1C(=O)CNC1=O	CN1C(=O)C[N-]C1=O	mol9186	CN1C(=O)CNC1=O
5.8	AttenGpKa training set	1	0	Cn1c(=O)[nH][nH]c1=[OH+]	Cn1c(=O)[nH][nH]c1=O	mol27157	Cn1c(=O)[nH][nH]c1=O
5.3	AttenGpKa training set	0	-1	Cn1[nH]c(=O)[nH]c1=O	Cn1[n-]c(=O)[nH]c1=O,Cn1[nH]c(=O)[n-]c1=O	mol27158	Cn1[nH]c(=O)[nH]c1=O
-1.59	AttenGpKa training set	1	0	CNC(=[OH+])C(C)(C)C	CNC(=O)C(C)(C)C	mol27161	CNC(=O)C(C)(C)C
-2.26	AttenGpKa training set	1	0	CCC(=[SH+])N(C)C	CCC(=S)N(C)C	mol8720	CCC(=S)N(C)C
7.2	AttenGpKa training set	1	0	CONC(=O)[C@H](C)[NH3+],CONC(=[OH+])[C@H](C)N	CONC(=O)[C@H](C)N	mol27165	CONC(=O)C(C)N
9.51	AttenGpKa training set	0	-1	CONC(=O)[C@H](C)N	CO[N-]C(=O)[C@H](C)N	mol27165	CONC(=O)C(C)N
-1.88	AttenGpKa training set	1	0	NC(=[OH+])c1cccs1	NC(=O)c1cccs1	mol27168	NC(=O)c1cccs1
-0.0785	AttenGpKa training set	1	0	[OH+]=C1CCCCCCN1	O=C1CCCCCCN1	mol27169	O=C1CCCCCCN1
6.0	AttenGpKa training set	0	-1	CC1(C)C(=O)NNC1=O	CC1(C)C(=O)[N-]NC1=O	mol27171	CC1(C)C(=O)NNC1=O
5.3	AttenGpKa training set	0	-1	Cn1[nH]c(=O)n(C)c1=O	Cn1[n-]c(=O)n(C)c1=O	mol27172	Cn1[nH]c(=O)n(C)c1=O
7.5	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c(=O)n1C	Cn1c(=O)[n-]c(=O)n1C	mol27173	Cn1c(=O)[nH]c(=O)n1C
-2.18	AttenGpKa training set	1	0	[SH+]=C1CCCCCN1	S=C1CCCCCN1	mol27174	S=C1CCCCCN1
-2.48	AttenGpKa training set	1	0	CC(C)C(=[SH+])N(C)C	CC(C)C(=S)N(C)C	mol27177	CC(C)C(=S)N(C)C
-1.65	AttenGpKa training set	1	0	Cc1ccc(C(N)=[OH+])cc1	Cc1ccc(C(N)=O)cc1	mol5584	Cc1ccc(C(N)=O)cc1
-2.95	AttenGpKa training set	1	0	Cc1ccccc1C(N)=[OH+]	Cc1ccccc1C(N)=O	mol27180	Cc1ccccc1C(N)=O
-1.97	AttenGpKa training set	1	0	Cc1cccc(C(N)=[OH+])c1	Cc1cccc(C(N)=O)c1	mol5583	Cc1cccc(C(N)=O)c1
-2.0	AttenGpKa training set	1	0	CNC(=[OH+])c1ccccc1	CNC(=O)c1ccccc1	mol5582	CNC(=O)c1ccccc1
-1.65	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(F)cc1	NC(=O)c1ccc(F)cc1	mol5580	NC(=O)c1ccc(F)cc1
2.93	AttenGpKa training set	0	-1	N#CNC(=O)c1ccccc1	N#C[N-]C(=O)c1ccccc1	mol27187	N#CNC(=O)c1ccccc1
-1.65	AttenGpKa training set	1	0	Cc1cccc(C)c1C(N)=[OH+]	Cc1cccc(C)c1C(N)=O	mol27196	Cc1cccc(C)c1C(N)=O
-2.45	AttenGpKa training set	1	0	COc1cccc(C(N)=[OH+])c1	COc1cccc(C(N)=O)c1	mol5581	COc1cccc(C(N)=O)c1
-2.17	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(Cl)cc1	NC(=O)c1ccc(Cl)cc1	mol5578	NC(=O)c1ccc(Cl)cc1
2.1	AttenGpKa training set	1	0	CC(=O)NC(=[OH+])C(F)(F)F,CC(=[OH+])NC(=O)C(F)(F)F	CC(=O)NC(=O)C(F)(F)F	mol27199	CC(=O)NC(=O)C(F)(F)F
3.4	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NC#N)cc1	Cc1ccc(C(=O)[N-]C#N)cc1	mol27200	Cc1ccc(C(=O)NC#N)cc1
10.81	AttenGpKa training set	0	-1	Nc1cccc2c1C(=O)NC2=O	Nc1cccc2c1C(=O)[N-]C2=O,[NH-]c1cccc2c1C(=O)NC2=O	mol27203	Nc1cccc2c1C(=O)NC2=O
10.15	AttenGpKa training set	0	-1	CC(=O)NC(=O)c1ccccc1	CC(=O)[N-]C(=O)c1ccccc1	mol27205	CC(=O)NC(=O)c1ccccc1
-2.08	AttenGpKa training set	1	0	CC(=O)c1ccc(C(N)=[OH+])cc1,CC(=[OH+])c1ccc(C(N)=O)cc1	CC(=O)c1ccc(C(N)=O)cc1	mol27206	CC(=O)c1ccc(C(N)=O)cc1
-1.47	AttenGpKa training set	1	0	Cc1cc(C)c(C(N)=[OH+])c(C)c1	Cc1cc(C)c(C(N)=O)c(C)c1	mol27207	Cc1cc(C)c(C(N)=O)c(C)c1
13.05	AttenGpKa training set	-1	-2	Cc1cccc(C(=O)NC[O-])c1,Cc1cccc(C(=O)[N-]CO)c1	Cc1cccc(C(=O)[N-]C[O-])c1	mol27210	Cc1cccc(C(=O)NCO)c1
13.06	AttenGpKa training set	-1	-2	Cc1ccc(C(=O)NC[O-])cc1,Cc1ccc(C(=O)[N-]CO)cc1	Cc1ccc(C(=O)[N-]C[O-])cc1	mol27211	Cc1ccc(C(=O)NCO)cc1
-2.96	AttenGpKa training set	1	0	COc1ccc(C(N)=[SH+])cc1	COc1ccc(C(N)=S)cc1	mol27212	COc1ccc(C(N)=S)cc1
-1.78	AttenGpKa training set	1	0	Cc1cc(F)cc(C)c1C(N)=[OH+]	Cc1cc(F)cc(C)c1C(N)=O	mol27214	Cc1cc(F)cc(C)c1C(N)=O
-3.67	AttenGpKa training set	1	0	NC(=[SH+])c1ccc(Cl)cc1	NC(=S)c1ccc(Cl)cc1	mol27216	NC(=S)c1ccc(Cl)cc1
-1.91	AttenGpKa training set	1	0	NC(=[OH+])c1cccc2ccccc12	NC(=O)c1cccc2ccccc12	mol27217	NC(=O)c1cccc2ccccc12
8.73	AttenGpKa training set	0	-1	O=C1C[C@H](c2ccccc2)C(=O)N1	O=C1C[C-](c2ccccc2)C(=O)N1,O=C1C[C@H](c2ccccc2)C(=O)[N-]1	mol11326	O=C1CC(c2ccccc2)C(=O)N1
10.3	AttenGpKa training set	0	-1	COC(=O)NC(=O)c1ccccc1	COC(=O)[N-]C(=O)c1ccccc1	mol27222	COC(=O)NC(=O)c1ccccc1
-1.24	AttenGpKa training set	1	0	COc1cc(C)c(C(N)=[OH+])c(C)c1	COc1cc(C)c(C(N)=O)c(C)c1	mol27224	COc1cc(C)c(C(N)=O)c(C)c1
9.37	AttenGpKa training set	0	-1	O=C1NC(=O)c2c(Cl)cccc21	O=C1[N-]C(=O)c2c(Cl)cccc21	mol27225	O=C1NC(=O)c2c(Cl)cccc21
13.06	AttenGpKa training set	-1	-2	COc1ccc(C(=O)NC[O-])cc1,COc1ccc(C(=O)[N-]CO)cc1	COc1ccc(C(=O)[N-]C[O-])cc1	mol27226	COc1ccc(C(=O)NCO)cc1
9.54	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)C(F)(F)F	O=C([N-]c1ccccc1)C(F)(F)F	mol27232	O=C(Nc1ccccc1)C(F)(F)F
8.76	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)CC(=O)NC1=O	C[C@]1(c2ccccc2)CC(=O)[N-]C1=O	mol11566	CC1(c2ccccc2)CC(=O)NC1=O
2.55	AttenGpKa training set	0	-1	N#CNC(=O)c1cccc([N+](=O)[O-])c1	N#C[N-]C(=O)c1cccc([N+](=O)[O-])c1	mol27235	N#CNC(=O)c1cccc([N+](=O)[O-])c1
4.7	AttenGpKa training set	0	-1	Cn1[nH]c(=O)n(-c2ccccc2)c1=O	Cn1[n-]c(=O)n(-c2ccccc2)c1=O	mol27236	Cn1[nH]c(=O)n(-c2ccccc2)c1=O
-2.74	AttenGpKa training set	1	0	""	Cc1cc([N+](=O)[O-])cc(C)c1C(N)=O	mol27239	Cc1cc([N+](=O)[O-])cc(C)c1C(N)=O
13.0	AttenGpKa training set	-1	-2	O=C([N-]CO)c1cccc([N+](=O)[O-])c1,O=C(NC[O-])c1cccc([N+](=O)[O-])c1	O=C([N-]C[O-])c1cccc([N+](=O)[O-])c1	mol27242	O=C(NCO)c1cccc([N+](=O)[O-])c1
-2.65	AttenGpKa training set	1	0	NC(=[OH+])c1cccc(Br)c1	NC(=O)c1cccc(Br)c1	mol5575	NC(=O)c1cccc(Br)c1
-2.01	AttenGpKa training set	1	0	NC(=[OH+])c1ccc(Br)cc1	NC(=O)c1ccc(Br)cc1	mol5576	NC(=O)c1ccc(Br)cc1
8.235	AttenGpKa training set	0	-1	CC[C@@]1(c2ccccc2)CC(=O)NC1=O	CC[C@@]1(c2ccccc2)CC(=O)[N-]C1=O	mol11713	CCC1(c2ccccc2)CC(=O)NC1=O
9.3	AttenGpKa training set	0	-1	C[C@@]1(Cc2ccccc2)CC(=O)NC1=O	C[C@@]1(Cc2ccccc2)CC(=O)[N-]C1=O	mol11712	CC1(Cc2ccccc2)CC(=O)NC1=O
9.92	AttenGpKa training set	0	-1	CC(=O)Nc1ccc2c(c1)C(=O)NC2=O	CC(=O)[N-]c1ccc2c(c1)C(=O)NC2=O,CC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O	mol27246	CC(=O)Nc1ccc2c(c1)C(=O)NC2=O
9.53	AttenGpKa training set	0	-1	CC(=O)Nc1cccc2c1C(=O)NC2=O	CC(=O)Nc1cccc2c1C(=O)[N-]C2=O,CC(=O)[N-]c1cccc2c1C(=O)NC2=O	mol27247	CC(=O)Nc1cccc2c1C(=O)NC2=O
1.6	AttenGpKa training set	1	0	O=C(NC(=[OH+])C(F)(F)F)C(F)(F)F	O=C(NC(=O)C(F)(F)F)C(F)(F)F	mol27254	O=C(NC(=O)C(F)(F)F)C(F)(F)F
-1.82	AttenGpKa training set	1	0	COc1cc(C(N)=[OH+])cc(OC)c1OC	COc1cc(C(N)=O)cc(OC)c1OC	mol8652	COc1cc(C(N)=O)cc(OC)c1OC
6.2	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C#N	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C#N,C[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C#N	mol11693	CC1(c2ccccc2)C(=O)NC(=O)C1C#N
7.62	AttenGpKa training set	0	-1	NC(=O)[C@@H]1C(=O)NC(=O)[C@H]1c1ccccc1	[NH-]C(=O)[C@@H]1C(=O)NC(=O)[C@H]1c1ccccc1,NC(=O)[C-]1C(=O)NC(=O)[C@H]1c1ccccc1,NC(=O)[C@@H]1C(=O)[N-]C(=O)[C@H]1c1ccccc1,NC(=O)[C@@H]1C(=O)NC(=O)[C-]1c1ccccc1	mol11563	NC(=O)C1C(=O)NC(=O)C1c1ccccc1
2.9	AttenGpKa training set	0	-1	O=C(O)[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	O=C([O-])[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	mol11555	O=C(O)C1C(=O)NC(=O)C1c1ccccc1
8.92	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C(=O)NC(=O)[C@@H]1c1ccccc1	O=C1[N-]C(=O)[C@H](C(=O)O)[C-]1c1ccccc1,O=C1NC(=O)[C@H](C(=O)[O-])[C-]1c1ccccc1,O=C([O-])[C-]1C(=O)NC(=O)[C@@H]1c1ccccc1,O=C([O-])[C@H]1C(=O)[N-]C(=O)[C@@H]1c1ccccc1,O=C(O)[c-]1c(=O)[nH]c(=O)[c-]1-c1ccccc1,O=C(O)[C-]1C(=O)[N-]C(=O)[C@@H]1c1ccccc1	mol11555	O=C(O)C1C(=O)NC(=O)C1c1ccccc1
-3.3	AttenGpKa training set	1	0	NC(=[OH+])c1c(Cl)ccc(Cl)c1Cl	NC(=O)c1c(Cl)ccc(Cl)c1Cl	mol8651	NC(=O)c1c(Cl)ccc(Cl)c1Cl
11.27	AttenGpKa training set	0	-1	Cc1cc(NC(=O)C2CCCCC2)sn1	Cc1cc([N-]C(=O)C2CCCCC2)sn1	mol27267	Cc1cc(NC(=O)C2CCCCC2)sn1
9.4	AttenGpKa training set	0	-1	O=C1NC(=O)c2c(Br)cccc21	O=C1[N-]C(=O)c2c(Br)cccc21	mol27268	O=C1NC(=O)c2c(Br)cccc21
9.44	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc(Br)ccc21	O=C1[N-]C(=O)c2cc(Br)ccc21	mol27269	O=C1NC(=O)c2cc(Br)ccc21
-2.69	AttenGpKa training set	1	0	""	Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]	mol8650	Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-]
-1.93	AttenGpKa training set	1	0	Cc1cc(Br)cc(C)c1C(N)=[OH+]	Cc1cc(Br)cc(C)c1C(N)=O	mol27271	Cc1cc(Br)cc(C)c1C(N)=O
5.97	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C#N	CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C#N,CC[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C#N	mol11865	CCC1(c2ccccc2)C(=O)NC(=O)C1C#N
6.69	AttenGpKa training set	0	-1	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C#N	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C#N,C[C@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C#N	mol11864	CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N
7.69	AttenGpKa training set	0	-1	C[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(N)=O	C[C@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C(N)=O,C[C@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(N)=O,C[C@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C([NH-])=O	mol11710	CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O
3.02	AttenGpKa training set	0	-1	C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	mol27274	CC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.96	AttenGpKa training set	-1	-2	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-],C[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O,C[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-]	mol27274	CC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.48	AttenGpKa training set	0	-1	C[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O	C[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)[N-]C1=O	mol11564	CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O
8.73	AttenGpKa training set	0	-1	C[C@@]1(c2ccc3ccccc3c2)CC(=O)NC1=O	C[C@@]1(c2ccc3ccccc3c2)CC(=O)[N-]C1=O	mol12034	CC1(c2ccc3ccccc3c2)CC(=O)NC1=O
6.2	AttenGpKa training set	0	-1	C[C@]1(c2cccc3ccccc23)CC(=O)NC1=O	C[C@]1(c2cccc3ccccc23)CC(=O)[N-]C1=O	mol27281	CC1(c2cccc3ccccc23)CC(=O)NC1=O
8.11	AttenGpKa training set	0	-1	C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(N)=O	C[C@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(N)=O,C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C([NH-])=O,C[C@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C(N)=O	mol11875	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O
2.71	AttenGpKa training set	1	0	C[C@@]1(Cc2ccccc2)C(=O)NC(=[OH+])[C@@H]1C(=O)O,C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(O)=[OH+],C[C@@]1(Cc2ccccc2)C(=[OH+])NC(=O)[C@@H]1C(=O)O	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)O	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O
9.34	AttenGpKa training set	-1	-2	C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@@H]1C(=O)[O-]	C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C@@H]1C(=O)[O-],C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-],C[C@@]1(Cc2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O	mol11873	CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O
2.9	AttenGpKa training set	0	-1	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)O	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)[O-]	mol11874	CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.95	AttenGpKa training set	-1	-2	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C@H]1C(=O)[O-]	CC[C@@]1(c2ccccc2)C(=O)NC(=O)[C-]1C(=O)[O-],CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C@H]1C(=O)[O-],CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)[C-]1C(=O)O	mol11874	CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O
8.49	AttenGpKa training set	0	-1	CC[C@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O	CC[C@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)[N-]C1=O	mol11711	CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O
8.25	AttenGpKa training set	0	-1	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)[N-]1	mol12077	O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1
-2.4	AttenGpKa training set	1	0	NC(=[OH+])c1sccc1I	NC(=O)c1sccc1I	mol27291	NC(=O)c1sccc1I
4.3	AttenGpKa training set	0	-1	O=c1[nH]n(-c2ccccc2)c(=O)n1-c1ccccc1	O=c1[n-]n(-c2ccccc2)c(=O)n1-c1ccccc1	mol27294	O=c1[nH]n(-c2ccccc2)c(=O)n1-c1ccccc1
-4.08	AttenGpKa training set	1	0	""	NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol8653	NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
10.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1)OCc1ccncc1	O=C([N-]C(=O)c1ccccc1)OCc1ccncc1	mol27300	O=C(NC(=O)c1ccccc1)OCc1ccncc1
8.7	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)[C@](C#N)(CC)c1ccccc1	CCOC(=O)[C-](C#N)[C@](C#N)(CC)c1ccccc1	mol27301	CCOC(=O)C(C#N)C(C#N)(CC)c1ccccc1
-0.55	AttenGpKa training set	1	0	CC(C)[C@@](C)(C#[NH+])NC(=O)c1ccc([N+](=O)[O-])cc1	CC(C)[C@@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1	mol27309	CC(C)C(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1
10.64	AttenGpKa training set	0	-1	CCOc1ccccc1C(=O)Nc1cc(C)ns1	CCOc1ccccc1C(=O)[N-]c1cc(C)ns1	mol27310	CCOc1ccccc1C(=O)Nc1cc(C)ns1
6.25	AttenGpKa training set	0	-1	C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C#N	C[C@]1(c2ccc3ccccc3c2)C(=O)[N-]C(=O)[C@H]1C#N,C[C@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C-]1C#N	mol12076	CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N
8.4	AttenGpKa training set	0	-1	O=C1C[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1	O=C1C[C@](Cc2ccccc2)(c2ccccc2)C(=O)[N-]1	mol12171	O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1
11.0	AttenGpKa training set	0	-1	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	Cc1oncc1C(=O)[N-]c1ccc(C(F)(F)F)cc1	mol27315	Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
5.18	AttenGpKa training set	0	-1	N#C[C@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	N#C[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,N#C[C@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1	mol12165	N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
8.9	AttenGpKa training set	0	-1	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)[N-]1	mol12217	O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1
7.6	AttenGpKa training set	0	-1	C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C(N)=O	C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@@H]1C([NH-])=O,C[C@@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@@H]1C(N)=O,C[C@@]1(c2cccc3ccccc23)C(=O)NC(=O)[C-]1C(N)=O	mol12081	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O
7.7	AttenGpKa training set	0	-1	C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C(N)=O	C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C@H]1C([NH-])=O,C[C@@]1(c2ccc3ccccc3c2)C(=O)NC(=O)[C-]1C(N)=O,C[C@@]1(c2ccc3ccccc3c2)C(=O)[N-]C(=O)[C@H]1C(N)=O	mol12082	CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O
2.94	AttenGpKa training set	0	-1	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)O	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)[O-]	mol12079	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O
8.93	AttenGpKa training set	-1	-2	C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C@H]1C(=O)[O-]	C[C@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C-]1C(=O)O,C[C@]1(c2cccc3ccccc23)C(=O)NC(=O)[C-]1C(=O)[O-],C[C@]1(c2cccc3ccccc23)C(=O)[N-]C(=O)[C@H]1C(=O)[O-]	mol12079	CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O
5.38	AttenGpKa training set	0	-1	N#C[C@H]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1	N#C[C@H]1C(=O)[N-]C(=O)[C@@]1(Cc1ccccc1)c1ccccc1,N#C[C-]1C(=O)NC(=O)[C@@]1(Cc1ccccc1)c1ccccc1	mol12208	N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1
7.44	AttenGpKa training set	0	-1	NC(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	NC(=O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,[NH-]C(=O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,NC(=O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1	mol12170	NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
2.85	AttenGpKa training set	0	-1	O=C(O)[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	O=C(O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,O=C(O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	mol27333	O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
8.76	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,O=C(O)[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	O=C(O)[C-]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C@@H]1C(=O)[N-]C(=O)C1(c1ccccc1)c1ccccc1,O=C([O-])[C-]1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1	mol27333	O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
7.88	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C#N)C(C#N)(c1ccccc1)c1ccccc1	CCOC(=O)[C-](C#N)C(C#N)(c1ccccc1)c1ccccc1	mol27344	CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccccc1
5.8	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@@H]2C#N)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@@H]2C#N)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C#N)cc1	mol27345	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C#N)cc1
7.58	AttenGpKa training set	0	-1	Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C@@H]2C(N)=O)cc1	Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(N)=O)cc1,Cc1ccc([C@]2(c3ccccc3)C(=O)[N-]C(=O)[C@@H]2C(N)=O)cc1,Cc1ccc([C@]2(c3ccccc3)C(=O)NC(=O)[C@@H]2C([NH-])=O)cc1	mol27346	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(N)=O)cc1
2.97	AttenGpKa training set	0	-1	Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)O)cc1	Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	mol27347	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(=O)O)cc1
9.1	AttenGpKa training set	-1	-2	Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	Cc1ccc([C@@]2(c3ccccc3)C(=O)NC(=O)[C-]2C(=O)[O-])cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C-]2C(=O)O)cc1,Cc1ccc([C@@]2(c3ccccc3)C(=O)[N-]C(=O)[C@H]2C(=O)[O-])cc1	mol27347	Cc1ccc(C2(c3ccccc3)C(=O)NC(=O)C2C(=O)O)cc1
8.43	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1	CCOC(=O)[C-](C#N)[C@@](C#N)(c1ccccc1)c1ccc(C)cc1	mol27351	CCOC(=O)C(C#N)C(C#N)(c1ccccc1)c1ccc(C)cc1
7.51	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(N)=O)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@H]2C(N)=O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C(N)=O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C([NH-])=O)cc1	mol27356	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C(N)=O)cc1
3.09	AttenGpKa training set	0	-1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(=O)O)cc1	Cc1ccc(C2(c3ccc(C)cc3)C(=O)[N-]C(=O)[C@H]2C(=O)O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C-]2C(=O)O)cc1,Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)[C@H]2C(=O)[O-])cc1	mol27357	Cc1ccc(C2(c3ccc(C)cc3)C(=O)NC(=O)C2C(=O)O)cc1
9.3	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	O=C([N-]C(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol27364	O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
5.56	AttenGpKa training set	0	-1	COC(=O)C[N+](=O)[O-]	COC(=O)[CH-][N+](=O)[O-]	mol27410	COC(=O)C[N+](=O)[O-]
6.4	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C)[N+](=O)[O-]	CCOC(=O)[C-](C)[N+](=O)[O-]	mol27423	CCOC(=O)C(C)[N+](=O)[O-]
5.3	AttenGpKa training set	0	-1	CC1C(=O)OC(C)(C)OC1=O	C[C-]1C(=O)OC(C)(C)OC1=O	mol27430	CC1C(=O)OC(C)(C)OC1=O
15.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](C(C)=O)C(C)C	[CH2-]C(=O)[C@@H](C(=O)OCC)C(C)C,CCOC(=O)[C-](C(C)=O)C(C)C	mol27437	CCOC(=O)C(C(C)=O)C(C)C
13.1	AttenGpKa training set	0	-1	CCOC(=O)C(C)C(=O)OCC	CCOC(=O)[C-](C)C(=O)OCC	mol27438	CCOC(=O)C(C)C(=O)OCC
6.52	AttenGpKa training set	0	-1	CCOC(=O)[C@@H]([C@@H](C)O)[N+](=O)[O-]	CCOC(=O)[C-]([C@@H](C)O)[N+](=O)[O-],CCOC(=O)[C@@H]([C@@H](C)[O-])[N+](=O)[O-]	mol27440	CCOC(=O)C(C(C)O)[N+](=O)[O-]
7.8	AttenGpKa training set	0	-1	COC(=O)C(C(=O)OC)C(=O)OC	COC(=O)[C-](C(=O)OC)C(=O)OC	mol27446	COC(=O)C(C(=O)OC)C(=O)OC
6.0	AttenGpKa training set	0	-1	CCOC(=O)[C@H](Br)C#N	CCOC(=O)[C-](Br)C#N	mol27447	CCOC(=O)C(Br)C#N
3.14	AttenGpKa training set	0	-1	CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]	CCOC(=O)[C-](C(=O)OCC)[N+](=O)[O-]	mol27454	CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
1.5	AttenGpKa training set	1	0	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc[nH+]1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1	mol27480	O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
0.7	AttenGpKa training set	1	0	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc[nH+]1	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccn1	mol27489	O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccn1
-1.75	AttenGpKa training set	1	0	CNC(N)=[SH+]	CNC(N)=S	mol27514	CNC(N)=S
4.186666667	AttenGpKa training set	0	-1	NC(=O)N[N+](=O)[O-]	NC(=O)[N-][N+](=O)[O-],[NH-]C(=O)N[N+](=O)[O-]	mol27517	NC(=O)N[N+](=O)[O-]
8.51	AttenGpKa training set	0	-1	O=C1CNC(=S)N1	O=C1C[N-]C(=S)N1,O=C1CNC(=S)[N-]1	mol27518	O=C1CNC(=S)N1
13.15	AttenGpKa training set	0	-1	CNC(=O)NC(C)=O	CNC(=O)[N-]C(C)=O,C[N-]C(=O)NC(C)=O	mol27519	CNC(=O)NC(C)=O
5.51	AttenGpKa training set	0	-1	O=C1COC(=S)N1,O=c1[cH-]oc(=[SH+])[nH]1	O=C1COC(=S)[N-]1,O=c1[cH-]oc(=S)[nH]1	mol27520	O=C1COC(=S)N1
-1.7	AttenGpKa training set	1	0	CCNC(=[SH+])NCC	CCNC(=S)NCC	mol27522	CCNC(=S)NCC
3.32	AttenGpKa training set	0	-1	CCOC(=O)N[N+](=O)[O-]	CCOC(=O)[N-][N+](=O)[O-]	mol27523	CCOC(=O)N[N+](=O)[O-]
16.0	AttenGpKa training set	-1	-2	[NH-]C(=O)Nc1ccccc1,NC(=O)[N-]c1ccccc1	[NH-]C(=O)[N-]c1ccccc1	mol5831	NC(=O)Nc1ccccc1
-0.3	AttenGpKa training set	1	0	NC(=[OH+])Nc1ccccc1	NC(=O)Nc1ccccc1	mol5831	NC(=O)Nc1ccccc1
13.0	AttenGpKa training set	0	-1	NC(=S)Nc1ccccc1	NC(=S)[N-]c1ccccc1,[NH-]C(=S)Nc1ccccc1	mol27524	NC(=S)Nc1ccccc1
-0.98	AttenGpKa training set	1	0	NC(=[OH+])Nc1cccc(O)c1	NC(=O)Nc1cccc(O)c1	mol27525	NC(=O)Nc1cccc(O)c1
9.15	AttenGpKa training set	0	-1	CONC(=O)Oc1ccccc1	CO[N-]C(=O)Oc1ccccc1	mol27528	CONC(=O)Oc1ccccc1
9.3	AttenGpKa training set	0	-1	CONC(=O)Oc1ccc(C)cc1	CO[N-]C(=O)Oc1ccc(C)cc1	mol27531	CONC(=O)Oc1ccc(C)cc1
-1.32	AttenGpKa training set	1	0	CC(C)(C)NC(=[SH+])NC(C)(C)C	CC(C)(C)NC(=S)NC(C)(C)C	mol27534	CC(C)(C)NC(=S)NC(C)(C)C
-4.62	AttenGpKa training set	2	1	Cc1cccc(C(=[OH+])NC(N)=[SH+])c1	Cc1cccc(C(=O)NC(N)=[SH+])c1,Cc1cccc(C(=[OH+])NC(N)=S)c1	mol27538	Cc1cccc(C(=O)NC(N)=S)c1
-4.43	AttenGpKa training set	2	1	Cc1cccc(C(=[OH+])NC(N)=[SH+])c1	Cc1cccc(C(=O)NC(N)=[SH+])c1,Cc1cccc(C(=[OH+])NC(N)=S)c1	mol27538	Cc1cccc(C(=O)NC(N)=S)c1
5.1	AttenGpKa training set	0	-1	NC(=O)NS(=O)(=O)c1ccccc1	NC(=O)[N-]S(=O)(=O)c1ccccc1,[NH-]C(=O)NS(=O)(=O)c1ccccc1	mol27541	NC(=O)NS(=O)(=O)c1ccccc1
8.6	AttenGpKa training set	0	-1	CONC(=O)Oc1cccc(Cl)c1	CO[N-]C(=O)Oc1cccc(Cl)c1	mol27542	CONC(=O)Oc1cccc(Cl)c1
8.95	AttenGpKa training set	0	-1	CONC(=O)Oc1ccc(Cl)cc1	CO[N-]C(=O)Oc1ccc(Cl)cc1	mol27543	CONC(=O)Oc1ccc(Cl)cc1
14.0	AttenGpKa training set	-1	-2	CN1C(=O)[N-][C@@H](Cc2ccccc2)C1=O	""	mol27545	CN1C(=O)NC(Cc2ccccc2)C1=O
-4.34	AttenGpKa training set	2	1	COc1ccc(C(=[OH+])NC(N)=[SH+])cc1	COc1ccc(C(=O)NC(N)=[SH+])cc1,COc1ccc(C(=[OH+])NC(N)=S)cc1	mol27549	COc1ccc(C(=O)NC(N)=S)cc1
-4.37	AttenGpKa training set	2	1	COc1ccc(C(=[OH+])NC(N)=[SH+])cc1	COc1ccc(C(=O)NC(N)=[SH+])cc1,COc1ccc(C(=[OH+])NC(N)=S)cc1	mol27549	COc1ccc(C(=O)NC(N)=S)cc1
9.14	AttenGpKa training set	0	-1	CCCSC(=S)Nc1ccccc1	CCCSC(=S)[N-]c1ccccc1	mol27550	CCCSC(=S)Nc1ccccc1
7.5	AttenGpKa training set	1	0	CNC(=S)NCCCCc1c[nH]c[nH+]1,CNC(=[SH+])NCCCCc1c[nH]cn1	CNC(=[SH+])NCCCCc1c[n-]cn1,CNC(=S)NCCCCc1c[nH]cn1	mol27552	CNC(=S)NCCCCc1c[nH]cn1
9.2	AttenGpKa training set	0	-1	[O-]CCSC(=[SH+])Nc1ccccc1,OCCSC(=S)Nc1ccccc1	[O-]CCSC(=S)Nc1ccccc1,OCCSC(=S)[N-]c1ccccc1	mol27553	OCCSC(=S)Nc1ccccc1
-4.96	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1cccc(Cl)c1	NC(=S)NC(=[OH+])c1cccc(Cl)c1,NC(=[SH+])NC(=O)c1cccc(Cl)c1	mol27554	NC(=S)NC(=O)c1cccc(Cl)c1
-4.73	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1cccc(Cl)c1	NC(=S)NC(=[OH+])c1cccc(Cl)c1,NC(=[SH+])NC(=O)c1cccc(Cl)c1	mol27554	NC(=S)NC(=O)c1cccc(Cl)c1
-4.93	AttenGpKa training set	2	1	NC(=[SH+])NC(=[OH+])c1ccc(Cl)cc1	NC(=[SH+])NC(=O)c1ccc(Cl)cc1,NC(=S)NC(=[OH+])c1ccc(Cl)cc1	mol27555	NC(=S)NC(=O)c1ccc(Cl)cc1
5.8	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(N)=O)cc1	Cc1ccc(S(=O)(=O)[N-]C(N)=O)cc1,Cc1ccc(S(=O)(=O)NC([NH-])=O)cc1	mol27556	Cc1ccc(S(=O)(=O)NC(N)=O)cc1
-4.83	AttenGpKa training set	2	1	""	NC(=[SH+])NC(=O)c1ccc([N+](=O)[O-])cc1	mol27560	NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
11.88	AttenGpKa training set	0	-1	CCCSC(=S)NCc1ccccc1	CCCSC(=S)[N-]Cc1ccccc1	mol27561	CCCSC(=S)NCc1ccccc1
11.59	AttenGpKa training set	0	-1	OCCSC(=S)NCc1ccccc1,[O-]CCSC(=[SH+])NCc1ccccc1	[O-]CCSC(=S)NCc1ccccc1,OCCSC(=S)[N-]Cc1ccccc1	mol27562	OCCSC(=S)NCc1ccccc1
11.99	AttenGpKa training set	-1	-2	O=C(O)CSC(=S)[N-]Cc1ccccc1,O=C([O-])CSC(=S)NCc1ccccc1	O=C([O-])CSC(=S)[N-]Cc1ccccc1	mol27565	O=C(O)CSC(=S)NCc1ccccc1
8.9	AttenGpKa training set	1	0	CNC(=[NH2+])S[C@H]1CCN(c2ccc(OC)cc2)C1=O,CNC(=N)S[C@H]1CCN(c2ccc(OC)cc2)C1=[OH+]	CNC(=N)S[C@H]1CCN(c2ccc(OC)cc2)C1=O	mol27590	CNC(=N)SC1CCN(c2ccc(OC)cc2)C1=O
8.93	AttenGpKa training set	0	-1	[O-]CCSC(=[SH+])Nc1ccc(Br)cc1,OCCSC(=S)Nc1ccc(Br)cc1	OCCSC(=S)[N-]c1ccc(Br)cc1,[O-]CCSC(=S)Nc1ccc(Br)cc1	mol27595	OCCSC(=S)Nc1ccc(Br)cc1
11.58	AttenGpKa training set	0	-1	OCCSC(=S)NCc1ccc(Br)cc1,[O-]CCSC(=[SH+])NCc1ccc(Br)cc1	OCCSC(=S)[N-]Cc1ccc(Br)cc1,[O-]CCSC(=S)NCc1ccc(Br)cc1	mol27605	OCCSC(=S)NCc1ccc(Br)cc1
9.17	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1	N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])Nc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)[N-]c1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[N-]C(=S)Nc1ccccc1	mol27635	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1
12.05	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,[NH3+][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)NC(=S)[N-]Cc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=[SH+])NCc1ccccc1,N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[N-]C(=S)[N-]Cc1ccccc1	mol27637	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1
-5.1	AttenGpKa training set	0	-1	N#CC(C#N)C#N	N#C[C-](C#N)C#N	mol27653	N#CC(C#N)C#N
6.83	AttenGpKa training set	0	-1	CC(=O)[C@H](C)C#N	[CH2-]C(=O)[C@H](C)C#N,CC(=O)[C-](C)C#N	mol27656	CC(=O)C(C)C#N
9.0	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C)C#N	CCOC(=O)[C-](C)C#N	mol27672	CCOC(=O)C(C)C#N
5.8	AttenGpKa training set	0	-1	N#CC(C#N)c1ccccc1	N#C[C-](C#N)c1ccccc1	mol27686	N#CC(C#N)c1ccccc1
5.72	AttenGpKa training set	0	-1	CC(=O)[C@@H](C#N)c1ccccc1	[CH2-]C(=O)[C@@H](C#N)c1ccccc1,CC(=O)[C-](C#N)c1ccccc1	mol27697	CC(=O)C(C#N)c1ccccc1
-9.02	AttenGpKa training set	0	-1	N#CC(C#N)=C(C#N)C(C#N)C#N	N#CC(C#N)=C(C#N)[C-](C#N)C#N	mol13704	N#CC(C#N)=C(C#N)C(C#N)C#N
5.89	AttenGpKa training set	0	-1	CCOC(=O)[C@@H](C#N)c1c(F)c(F)c(F)c(F)c1F	CCOC(=O)[C-](C#N)c1c(F)c(F)c(F)c(F)c1F	mol27778	CCOC(=O)C(C#N)c1c(F)c(F)c(F)c(F)c1F
3.25	AttenGpKa training set	0	-1	C=[N+]([O-])O	C=[N+]([O-])[O-]	mol27815	C=[N+]([O-])O
4.39	AttenGpKa training set	0	-1	C/C=[N+](\[O-])O	CC=[N+]([O-])[O-]	mol27816	C/C=[N+](\[O-])O
-1.3	AttenGpKa training set	1	0	""	CO[N+](=O)[O-]	mol27817	CO[N+](=O)[O-]
9.55	AttenGpKa training set	0	-1	O=[N+]([O-])CF	O=[N+]([O-])[CH-]F	mol27818	O=[N+]([O-])CF
5.11	AttenGpKa training set	0	-1	CC(C)=[N+]([O-])O	CC(C)=[N+]([O-])[O-]	mol27821	CC(C)=[N+]([O-])O
4.7	AttenGpKa training set	0	-1	CC/C=[N+](/[O-])O	CCC=[N+]([O-])[O-]	mol27822	CC/C=[N+](/[O-])O
3.1	AttenGpKa training set	0	-1	O=NN(O)N=O	O=NN([O-])N=O	mol27823	O=NN(O)N=O
9.15	AttenGpKa training set	0	-1	C[C@@H](F)[N+](=O)[O-]	C[C-](F)[N+](=O)[O-]	mol27825	CC(F)[N+](=O)[O-]
3.83	AttenGpKa training set	0	-1	N#CCN[N+](=O)[O-]	N#CC[N-][N+](=O)[O-]	mol27826	N#CCN[N+](=O)[O-]
5.95	AttenGpKa training set	0	-1	C=CCN[N+](=O)[O-]	C=CC[N-][N+](=O)[O-]	mol27829	C=CCN[N+](=O)[O-]
6.5	AttenGpKa training set	0	-1	CC(C)N[N+](=O)[O-]	CC(C)[N-][N+](=O)[O-]	mol27832	CC(C)N[N+](=O)[O-]
6.8	AttenGpKa training set	0	-1	C[C@@H](Cl)[N+](=O)[O-]	C[C-](Cl)[N+](=O)[O-]	mol27834	CC(Cl)[N+](=O)[O-]
6.59	AttenGpKa training set	0	-1	CC(C)(C)N[N+](=O)[O-]	CC(C)(C)[N-][N+](=O)[O-]	mol27842	CC(C)(C)N[N+](=O)[O-]
0.98	AttenGpKa training set	0	-1	COC(=O)/C=[N+](\[O-])O	COC(=O)C=[N+]([O-])[O-]	mol27843	COC(=O)/C=[N+](\[O-])O
-6.23	AttenGpKa training set	0	-1	N#CC([N+](=O)[O-])[N+](=O)[O-]	N#C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8938	N#CC([N+](=O)[O-])[N+](=O)[O-]
6.4	AttenGpKa training set	0	-1	CCCCCN[N+](=O)[O-]	CCCCC[N-][N+](=O)[O-]	mol27848	CCCCCN[N+](=O)[O-]
6.22	AttenGpKa training set	0	-1	COC(=O)[C@@H](C)[N+](=O)[O-]	COC(=O)[C-](C)[N+](=O)[O-]	mol27849	COC(=O)C(C)[N+](=O)[O-]
5.28	AttenGpKa training set	0	-1	COC(=O)CN[N+](=O)[O-]	COC(=O)C[N-][N+](=O)[O-]	mol27850	COC(=O)CN[N+](=O)[O-]
6.66	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CN[N+](=O)[O-]	O=[N+]([O-])[N-]C[N-][N+](=O)[O-]	mol27851	O=[N+]([O-])[N-]CN[N+](=O)[O-]
3.77	AttenGpKa training set	0	-1	[O-]/[N+](O)=C\c1ccccc1	[O-][N+]([O-])=Cc1ccccc1	mol27853	[O-]/[N+](O)=C\c1ccccc1
8.2	AttenGpKa training set	0	-1	O=[N+]([O-])CBr	O=[N+]([O-])[CH-]Br	mol27855	O=[N+]([O-])CBr
-5.2	AttenGpKa training set	0	-1	COC(=O)[C@H](C#N)[N+](=O)[O-]	COC(=O)[C-](C#N)[N+](=O)[O-]	mol9149	COC(=O)C(C#N)[N+](=O)[O-]
6.63	AttenGpKa training set	0	-1	O=[N+]([O-])NC1CCCCC1	O=[N+]([O-])[N-]C1CCCCC1	mol27858	O=[N+]([O-])NC1CCCCC1
5.45	AttenGpKa training set	1	0	CCCCCC[N+](C)(C)O	CCCCCC[N+](C)(C)[O-]	mol27861	CCCCCC[N+](C)(C)O
6.655	AttenGpKa training set	0	-1	O=[N+]([O-])NCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCN[N+](=O)[O-]	mol27862	O=[N+]([O-])[N-]CCN[N+](=O)[O-]
5.33	AttenGpKa training set	0	-1	O=[N+]([O-])NCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCN[N+](=O)[O-]	mol27863	O=[N+]([O-])NCCN[N+](=O)[O-]
6.48	AttenGpKa training set	0	-1	COC(=O)[C@@H]([C@H](C)O)[N+](=O)[O-]	COC(=O)[C@@H]([C@H](C)[O-])[N+](=O)[O-],COC(=O)[C-]([C@H](C)O)[N+](=O)[O-]	mol27873	COC(=O)[C@@H]([C@H](C)O)[N+](=O)[O-]
5.59	AttenGpKa training set	0	-1	CN(CCN[N+](=O)[O-])[N+](=O)[O-]	CN(CC[N-][N+](=O)[O-])[N+](=O)[O-]	mol27874	CN(CCN[N+](=O)[O-])[N+](=O)[O-]
6.835	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCC[N-][N+](=O)[O-]	mol27875	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]
5.6	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCN[N+](=O)[O-]	mol27876	O=[N+]([O-])NCCCN[N+](=O)[O-]
6.5	AttenGpKa training set	0	-1	CCCCCCCCN[N+](=O)[O-]	CCCCCCCC[N-][N+](=O)[O-]	mol27888	CCCCCCCCN[N+](=O)[O-]
6.96	AttenGpKa training set	-1	-2	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCC[N-][N+](=O)[O-]	mol27889	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]
5.87	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCN[N+](=O)[O-]	mol27890	O=[N+]([O-])NCCCCN[N+](=O)[O-]
-1.87	AttenGpKa training set	1	0	C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]	C[N+](C)(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9465	C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-]
3.71	AttenGpKa training set	0	-1	O=[N+]([O-])C(c1ccccc1)[N+](=O)[O-]	O=[N+]([O-])[C-](c1ccccc1)[N+](=O)[O-]	mol27895	O=[N+]([O-])C(c1ccccc1)[N+](=O)[O-]
4.0	AttenGpKa training set	0	-1	O=[N+]([O-])Nc1cccc([N+](=O)[O-])c1	O=[N+]([O-])[N-]c1cccc([N+](=O)[O-])c1	mol27896	O=[N+]([O-])Nc1cccc([N+](=O)[O-])c1
7.03	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]	mol27907	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]
6.08	AttenGpKa training set	0	-1	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]	O=[N+]([O-])[N-]CCCCCCN[N+](=O)[O-]	mol27908	O=[N+]([O-])NCCCCCCN[N+](=O)[O-]
1.09	AttenGpKa training set	0	-1	O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[C-](CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	mol9023	O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
4.97	AttenGpKa training set	0	-1	O=[N+]([O-])NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	O=[N+]([O-])[N-]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol27924	O=[N+]([O-])NCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
5.31	AttenGpKa training set	0	-1	O=[N+]([O-])NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	O=[N+]([O-])[N-]Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol27926	O=[N+]([O-])NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
7.6	AttenGpKa training set	1	0	C[NH+]=C(C)C	CN=C(C)C	mol27932	CN=C(C)C
6.88	AttenGpKa training set	1	0	C/[NH+]=C/C(C)C	C/N=C/C(C)C	mol27933	C/N=C/C(C)C
7.0	AttenGpKa training set	1	0	[NH2+]=Cc1ccccc1	N=Cc1ccccc1	mol27934	N=Cc1ccccc1
8.0	AttenGpKa training set	1	0	C/[NH+]=C(/C)Oc1ccc(C)cc1	C/N=C(/C)Oc1ccc(C)cc1	mol27937	C/N=C(/C)Oc1ccc(C)cc1
6.55	AttenGpKa training set	1	0	C/[NH+]=C(\C)Oc1ccc(C)cc1	C/N=C(\C)Oc1ccc(C)cc1	mol27938	C/N=C(\C)Oc1ccc(C)cc1
7.2	AttenGpKa training set	1	0	C[NH+]=C(c1ccccc1)c1ccccc1	CN=C(c1ccccc1)c1ccccc1	mol27946	CN=C(c1ccccc1)c1ccccc1
3.84	AttenGpKa training set	1	0	CCC/C(=[NH+]\c1ccccc1)SCC	CCC/C(=N\c1ccccc1)SCC	mol27952	CCC/C(=N\c1ccccc1)SCC
7.35	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(C)cc1	C/N=C(\c1ccccc1)c1ccc(C)cc1	mol27953	C/N=C(\c1ccccc1)c1ccc(C)cc1
2.6	AttenGpKa training set	1	0	N#CC[NH+]=C(c1ccccc1)c1ccccc1,[NH+]#CCN=C(c1ccccc1)c1ccccc1	N#CCN=C(c1ccccc1)c1ccccc1	mol27956	N#CCN=C(c1ccccc1)c1ccccc1
6.98	AttenGpKa training set	1	0	CCC[NH+]=C(c1ccccc1)c1ccccc1	CCCN=C(c1ccccc1)c1ccccc1	mol27961	CCCN=C(c1ccccc1)c1ccccc1
7.57	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(OC)cc1	C/N=C(\c1ccccc1)c1ccc(OC)cc1	mol27965	C/N=C(\c1ccccc1)c1ccc(OC)cc1
6.24	AttenGpKa training set	1	0	[OH2+]CCN=C(c1ccccc1)c1ccccc1,OCC[NH+]=C(c1ccccc1)c1ccccc1	OCCN=C(c1ccccc1)c1ccccc1	mol27966	OCCN=C(c1ccccc1)c1ccccc1
6.55	AttenGpKa training set	1	0	C/[NH+]=C(\c1ccccc1)c1ccc(Cl)cc1	C/N=C(\c1ccccc1)c1ccc(Cl)cc1	mol27967	C/N=C(\c1ccccc1)c1ccc(Cl)cc1
5.5	AttenGpKa training set	1	0	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1
2.2	AttenGpKa training set	2	1	c1ccc(C(=[NH+]Cc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=[NH+]Cc2ccccn2)c2ccccc2)cc1,c1ccc(C(=NCc2cccc[nH+]2)c2ccccc2)cc1	mol27975	c1ccc(C(=NCc2ccccn2)c2ccccc2)cc1
8.2	AttenGpKa training set	1	0	CN(C)/C=[NH+]/c1ccc(I)cc1	CN(C)/C=N/c1ccc(I)cc1	mol27976	CN(C)/C=N/c1ccc(I)cc1
9.8	AttenGpKa training set	1	0	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CCN(CC)CCN=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1
3.8	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1
6.2	AttenGpKa training set	1	0	c1ccc(C(=NCCc2cccc[nH+]2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCc2ccccn2)c2ccccc2)cc1	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1	mol27979	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1
3.7	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CCc2cccc[nH+]2)c2ccccc2)cc1	c1ccc(C(=NCCc2cccc[nH+]2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCc2ccccn2)c2ccccc2)cc1	mol27979	c1ccc(C(=NCCc2ccccn2)c2ccccc2)cc1
9.2	AttenGpKa training set	1	0	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
5.8	AttenGpKa training set	2	1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CC[NH+]2CCNCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=NCC[NH+]2CCNCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
2.1	AttenGpKa training set	3	2	c1ccc(C(=[NH+]CC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CC[NH2+]CC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CC[NH+]2CCNCC2)c2ccccc2)cc1	mol27980	c1ccc(C(=NCCN2CCNCC2)c2ccccc2)cc1
7.1	AttenGpKa training set	1	0	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1
3.7	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCC[NH+]2CCOCC2)c2ccccc2)cc1,c1ccc(C(=[NH+]CCN2CCOCC2)c2ccccc2)cc1	mol27981	c1ccc(C(=NCCN2CCOCC2)c2ccccc2)cc1
7.7	AttenGpKa training set	1	0	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1
5.3	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1
11.35	AttenGpKa training set	0	-1	CC(C)C(=[NH2+])N[O-],CC(C)C(=N)NO	CC(C)C(=[N-])NO,CC(C)C(=N)[N-]O,CC(C)C(=N)N[O-]	mol28004	CC(C)C(=N)NO
12.2	AttenGpKa training set	0	-1	N=C(N)N[N+](=O)[O-]	[N-]=C(N)N[N+](=O)[O-],N=C(N)[N-][N+](=O)[O-]	mol20571	N=C(N)N[N+](=O)[O-]
0.32	AttenGpKa training set	1	0	NC(=[NH2+])N[N+](=O)[O-]	N=C(N)N[N+](=O)[O-]	mol20571	N=C(N)N[N+](=O)[O-]
7.05	AttenGpKa training set	1	0	NC1=[NH+]C(=O)CCN1	NC1=NC(=O)CCN1	mol7122	NC1=NC(=O)CCN1
11.6	AttenGpKa training set	1	0	CC[C@@](C)([OH2+])C(=N)N,CC[C@@](C)(O)C(N)=[NH2+]	CC[C@@](C)(O)C(=N)N	mol28008	CCC(C)(O)C(=N)N
1.97	AttenGpKa training set	1	0	C/[NH+]=C(\N)[S@](=O)O	C/[NH+]=C(\N)[S@](=O)[O-],C/N=C(\N)[S@](=O)O	mol28011	C/N=C(\N)S(=O)O
12.8	AttenGpKa training set	1	0	C1C[NH+]=C2CCCN2C1	C1CN=C2CCCN2C1	mol28012	C1CN=C2CCCN2C1
1.74	AttenGpKa training set	2	1	[NH2+]=C1NCCNC(=[NH2+])N1	N=C1NCCNC(=[NH2+])N1	mol28013	N=C1NCCNC(=N)N1
2.88	AttenGpKa training set	2	1	[NH2+]=C1NCCNC(=[NH2+])N1	N=C1NCCNC(=[NH2+])N1	mol28013	N=C1NCCNC(=N)N1
11.34	AttenGpKa training set	0	-1	N=C1NCCNC(=N)N1	N=C1[N-]C(=N)NCCN1,N=C1[N-]CCNC(=N)N1,[N-]=C1NCCNC(=N)N1	mol28013	N=C1NCCNC(=N)N1
11.76	AttenGpKa training set	0	-1	N=C1NCCNC(=N)N1	N=C1[N-]C(=N)NCCN1,N=C1[N-]CCNC(=N)N1,[N-]=C1NCCNC(=N)N1	mol28013	N=C1NCCNC(=N)N1
9.0	AttenGpKa training set	2	1	NC(=[NH2+])NCCCC[NH3+]	N=C(N)NCCCC[NH3+],NCCCCNC(N)=[NH2+]	mol28016	N=C(N)NCCCCN
12.5	AttenGpKa training set	0	-1	N=C(N)NCCCCN	N=C([NH-])NCCCCN,N=C(N)[N-]CCCCN,[N-]=C(N)NCCCCN	mol28016	N=C(N)NCCCCN
7.5	AttenGpKa training set	0	-1	N=C(NC=O)N[N+](=O)[O-]	N=C([N-][N+](=O)[O-])NC=O,[N-]=C(NC=O)N[N+](=O)[O-],N=C([N-]C=O)N[N+](=O)[O-]	mol28017	N=C(NC=O)N[N+](=O)[O-]
12.6	AttenGpKa training set	0	-1	CN(N)C(=N)N[N+](=O)[O-]	CN(N)C(=N)[N-][N+](=O)[O-],CN(N)C(=[N-])N[N+](=O)[O-]	mol28018	CN(N)C(=N)N[N+](=O)[O-]
9.3	AttenGpKa training set	0	-1	C#CCNC(=N)N[N+](=O)[O-]	C#CCNC(=[N-])N[N+](=O)[O-],C#CC[N-]C(=N)N[N+](=O)[O-],C#CCNC(=N)[N-][N+](=O)[O-]	mol28023	C#CCNC(=N)N[N+](=O)[O-]
7.73	AttenGpKa training set	0	-1	CN(N=O)C(=N)N[N+](=O)[O-]	CN(N=O)C(=[N-])N[N+](=O)[O-],CN(N=O)C(=N)[N-][N+](=O)[O-]	mol28024	CN(N=O)C(=N)N[N+](=O)[O-]
7.3	AttenGpKa training set	1	0	COC(=[NH2+])Nc1ccccc1	COC(=N)Nc1ccccc1	mol28026	COC(=N)Nc1ccccc1
10.82	AttenGpKa training set	1	0	N/C(C[OH2+])=N\c1ccccc1,N/C(CO)=[NH+]\c1ccccc1	N/C(CO)=N\c1ccccc1	mol28027	N/C(CO)=N\c1ccccc1
11.22	AttenGpKa training set	-1	-2	C/N=C(\N)[P@](=O)([O-])OC,C/N=C(\[NH-])[P@](=O)(O)OC	C/N=C(\[NH-])[P@](=O)([O-])OC	mol28028	C/N=C(\N)P(=O)(O)OC
12.6	AttenGpKa training set	1	0	C1CCC2=[NH+]CCCN2CC1	C1CCC2=NCCCN2CC1	mol28029	C1CCC2=NCCCN2CC1
14.0	AttenGpKa training set	1	0	CN1CCCN2CCC[NH+]=C12	CN1CCCN2CCCN=C12	mol28030	CN1CCCN2CCCN=C12
6.47	AttenGpKa training set	0	-1	N=C(N[N+](=O)[O-])n1cncn1	N=C([N-][N+](=O)[O-])n1cncn1,[N-]=C(N[N+](=O)[O-])n1cncn1	mol28032	N=C(N[N+](=O)[O-])n1cncn1
11.65	AttenGpKa training set	0	-1	N#CCCNC(=N)N[N+](=O)[O-]	N#CCCNC(=N)[N-][N+](=O)[O-],N#CCC[N-]C(=N)N[N+](=O)[O-],N#CCCNC(=[N-])N[N+](=O)[O-]	mol28034	N#CCCNC(=N)N[N+](=O)[O-]
9.1	AttenGpKa training set	1	0	C/N=C(/N(C)C)N(C)C(C)=[OH+],C/[NH+]=C(/N(C)C)N(C)C(C)=O	C/N=C(/N(C)C)N(C)C(C)=O	mol28035	C/N=C(/N(C)C)N(C)C(C)=O
14.3	AttenGpKa training set	1	0	CN(C)C(=[NH+]C(C)(C)C)N(C)C	CN(C)C(=NC(C)(C)C)N(C)C	mol28037	CN(C)C(=NC(C)(C)C)N(C)C
11.9	AttenGpKa training set	1	0	NC(=[NH2+])N1CCc2ccccc2C1	N=C(N)N1CCc2ccccc2C1	mol28038	N=C(N)N1CCc2ccccc2C1
10.6	AttenGpKa training set	1	0	CNC(NC)=[NH+]Cc1ccccc1	CNC(=NCc1ccccc1)NC	mol28041	CNC(=NCc1ccccc1)NC
-0.31	AttenGpKa training set	1	0	CCO[P@](O)(=[OH+])N/C(N)=N/C,CCO[P@@](=O)(O)N/C(N)=[NH+]/C	CCO[P@@](=O)(O)N/C(N)=N/C,CCO[P@@](=O)([O-])N/C(N)=[NH+]/C	mol28045	CCOP(=O)(O)N/C(N)=N/C
7.4	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)N/C(N)=N/C,CCO[P@@](=O)([O-])N/C(N)=[NH+]/C	CCO[P@@](=O)(O)[N-]/C(N)=N/C,CCO[P@@](=O)(O)N/C([NH-])=N/C,CCO[P@@](=O)([O-])N/C(N)=N/C	mol28045	CCOP(=O)(O)N/C(N)=N/C
11.2	AttenGpKa training set	0	-1	CCOC(=O)CNC(=N)N[N+](=O)[O-]	CCOC(=O)CNC(=N)[N-][N+](=O)[O-],CCOC(=O)C[N-]C(=N)N[N+](=O)[O-],CCOC(=O)CNC(=[N-])N[N+](=O)[O-]	mol28046	CCOC(=O)CNC(=N)N[N+](=O)[O-]
7.02	AttenGpKa training set	1	0	CC(=O)c1ccc(/[NH+]=C/N(C)C)cc1,CC(=[OH+])c1ccc(/N=C/N(C)C)cc1	CC(=O)c1ccc(/N=C/N(C)C)cc1	mol28047	CC(=O)c1ccc(/N=C/N(C)C)cc1
10.49	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccn1)N(C)C,CN(C)C(=Nc1cccc[nH+]1)N(C)C	CN(C)C(=Nc1ccccn1)N(C)C	mol28053	CN(C)C(=Nc1ccccn1)N(C)C
7.73	AttenGpKa training set	1	0	Oc1cccc(O)c1[NH+]=C1NCCN1	Oc1cccc(O)c1N=C1NCCN1,[O-]c1cccc(O)c1[NH+]=C1NCCN1	mol28054	Oc1cccc(O)c1N=C1NCCN1
9.98	AttenGpKa training set	1	0	Cc1ccc(F)cc1NC1=[NH+]CCN1	Cc1ccc(F)cc1NC1=NCCN1	mol28055	Cc1ccc(F)cc1NC1=NCCN1
12.3	AttenGpKa training set	1	0	CN/C(=[NH+]\c1c(C)cccc1C)N(C)C	CN/C(=N\c1c(C)cccc1C)N(C)C	mol28063	CN/C(=N\c1c(C)cccc1C)N(C)C
12.28	AttenGpKa training set	1	0	Cc1ccccc1[NH+]=C(N(C)C)N(C)C	Cc1ccccc1N=C(N(C)C)N(C)C	mol28065	Cc1ccccc1N=C(N(C)C)N(C)C
12.25	AttenGpKa training set	1	0	Cc1cccc([NH+]=C(N(C)C)N(C)C)c1	Cc1cccc(N=C(N(C)C)N(C)C)c1	mol28066	Cc1cccc(N=C(N(C)C)N(C)C)c1
12.37	AttenGpKa training set	1	0	Cc1ccc([NH+]=C(N(C)C)N(C)C)cc1	Cc1ccc(N=C(N(C)C)N(C)C)cc1	mol28067	Cc1ccc(N=C(N(C)C)N(C)C)cc1
10.8	AttenGpKa training set	1	0	Cc1ccc(N=C(N(C)C)N(C)C)[nH+]c1,Cc1ccc([NH+]=C(N(C)C)N(C)C)nc1	Cc1ccc(N=C(N(C)C)N(C)C)nc1	mol28068	Cc1ccc(N=C(N(C)C)N(C)C)nc1
12.19	AttenGpKa training set	1	0	CN/C(=[NH+]\c1ccccc1OC)N(C)C	CN/C(=N\c1ccccc1OC)N(C)C	mol28069	CN/C(=N\c1ccccc1OC)N(C)C
10.95	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc(C#[NH+])cc1)N(C)C,CN(C)C(=[NH+]c1ccc(C#N)cc1)N(C)C	CN(C)C(=Nc1ccc(C#N)cc1)N(C)C	mol28079	CN(C)C(=Nc1ccc(C#N)cc1)N(C)C
12.5	AttenGpKa training set	1	0	Cc1ccc([NH+]=C(N(C)C)N(C)C)c(C)c1	Cc1ccc(N=C(N(C)C)N(C)C)c(C)c1	mol28080	Cc1ccc(N=C(N(C)C)N(C)C)c(C)c1
11.5	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NC(=N)N(C)N=O)cc1	Cc1ccc(C(=O)[N-]C(=N)N(C)N=O)cc1,Cc1ccc(C(=O)NC(=[N-])N(C)N=O)cc1	mol28081	Cc1ccc(C(=O)NC(=N)N(C)N=O)cc1
10.92	AttenGpKa training set	1	0	Cc1cc(C)[nH+]c(N=C(N(C)C)N(C)C)c1,Cc1cc(C)nc([NH+]=C(N(C)C)N(C)C)c1	Cc1cc(C)nc(N=C(N(C)C)N(C)C)c1	mol28082	Cc1cc(C)nc(N=C(N(C)C)N(C)C)c1
11.96	AttenGpKa training set	1	0	COc1cccc([NH+]=C(N(C)C)N(C)C)c1	COc1cccc(N=C(N(C)C)N(C)C)c1	mol28083	COc1cccc(N=C(N(C)C)N(C)C)c1
12.57	AttenGpKa training set	1	0	COc1ccc([NH+]=C(N(C)C)N(C)C)cc1	COc1ccc(N=C(N(C)C)N(C)C)cc1	mol28084	COc1ccc(N=C(N(C)C)N(C)C)cc1
11.7	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Cl)cc1)N(C)C	CN(C)C(=Nc1ccc(Cl)cc1)N(C)C	mol28086	CN(C)C(=Nc1ccc(Cl)cc1)N(C)C
11.16	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1Cl)N(C)C	CN(C)C(=Nc1ccccc1Cl)N(C)C	mol28087	CN(C)C(=Nc1ccccc1Cl)N(C)C
11.47	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cccc(Cl)c1)N(C)C	CN(C)C(=Nc1cccc(Cl)c1)N(C)C	mol28088	CN(C)C(=Nc1cccc(Cl)c1)N(C)C
10.19	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc(Cl)c[nH+]1)N(C)C,CN(C)C(=[NH+]c1ccc(Cl)cn1)N(C)C	CN(C)C(=Nc1ccc(Cl)cn1)N(C)C	mol28090	CN(C)C(=Nc1ccc(Cl)cn1)N(C)C
8.12	AttenGpKa training set	1	0	Clc1cccc(Cl)c1[NH+]=c1[nH]cc[nH]1	Clc1cccc(Cl)c1N=c1[nH]cc[nH]1	mol28092	Clc1cccc(Cl)c1N=c1[nH]cc[nH]1
12.3	AttenGpKa training set	1	0	CCc1cccc(CC)c1/[NH+]=C(\NC)N(C)C	CCc1cccc(CC)c1/N=C(\NC)N(C)C	mol28095	CCc1cccc(CC)c1/N=C(\NC)N(C)C
9.78	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc([N+](=O)[O-])cc1)N(C)C	CN(C)C(=Nc1ccc([N+](=O)[O-])cc1)N(C)C	mol28097	CN(C)C(=Nc1ccc([N+](=O)[O-])cc1)N(C)C
8.56	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc([N+](=O)[O-])c[nH+]1)N(C)C,CN(C)C(=[NH+]c1ccc([N+](=O)[O-])cn1)N(C)C	CN(C)C(=Nc1ccc([N+](=O)[O-])cn1)N(C)C	mol28098	CN(C)C(=Nc1ccc([N+](=O)[O-])cn1)N(C)C
10.9	AttenGpKa training set	1	0	CN(C)C(=Nc1cccc2[nH+]cccc12)N(C)C,CN(C)C(=[NH+]c1cccc2ncccc12)N(C)C	CN(C)C(=Nc1cccc2ncccc12)N(C)C	mol28102	CN(C)C(=Nc1cccc2ncccc12)N(C)C
10.83	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc2c[nH+]ccc2c1)N(C)C,CN(C)C(=[NH+]c1ccc2cnccc2c1)N(C)C	CN(C)C(=Nc1ccc2cnccc2c1)N(C)C	mol28103	CN(C)C(=Nc1ccc2cnccc2c1)N(C)C
11.74	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1nccc2ccccc12)N(C)C,CN(C)C(=Nc1[nH+]ccc2ccccc12)N(C)C	CN(C)C(=Nc1nccc2ccccc12)N(C)C	mol28104	CN(C)C(=Nc1nccc2ccccc12)N(C)C
11.22	AttenGpKa training set	1	0	CN(C)C(=Nc1ccc2[nH+]cccc2c1)N(C)C,CN(C)C(=[NH+]c1ccc2ncccc2c1)N(C)C	CN(C)C(=Nc1ccc2ncccc2c1)N(C)C	mol28106	CN(C)C(=Nc1ccc2ncccc2c1)N(C)C
10.32	AttenGpKa training set	1	0	CN(C)C(=Nc1c[nH+]c2ccccc2c1)N(C)C,CN(C)C(=[NH+]c1cnc2ccccc2c1)N(C)C	CN(C)C(=Nc1cnc2ccccc2c1)N(C)C	mol28107	CN(C)C(=Nc1cnc2ccccc2c1)N(C)C
12.54	AttenGpKa training set	1	0	COc1ccc([NH+]=C(N(C)C)N(C)C)c(OC)c1	COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1	mol28110	COc1ccc(N=C(N(C)C)N(C)C)c(OC)c1
11.6	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1	Cc1ccc(S(=O)(=O)[N-]C(=N)N(C)N=O)cc1,Cc1ccc(S(=O)(=O)NC(=[N-])N(C)N=O)cc1	mol28112	Cc1ccc(S(=O)(=O)NC(=N)N(C)N=O)cc1
10.45	AttenGpKa training set	1	0	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2[nH+]1,Cc1cc([NH+]=C(N(C)C)N(C)C)c2ccccc2n1	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2n1	mol28113	Cc1cc(N=C(N(C)C)N(C)C)c2ccccc2n1
10.46	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Cl)cc1Cl)N(C)C	CN(C)C(=Nc1ccc(Cl)cc1Cl)N(C)C	mol28115	CN(C)C(=Nc1ccc(Cl)cc1Cl)N(C)C
10.14	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cc(Cl)ccc1Cl)N(C)C	CN(C)C(=Nc1cc(Cl)ccc1Cl)N(C)C	mol28116	CN(C)C(=Nc1cc(Cl)ccc1Cl)N(C)C
11.36	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(C(F)(F)F)cc1)N(C)C	CN(C)C(=Nc1ccc(C(F)(F)F)cc1)N(C)C	mol28117	CN(C)C(=Nc1ccc(C(F)(F)F)cc1)N(C)C
12.6	AttenGpKa training set	1	0	CN/C(=[NH+]\c1c(C(C)C)cccc1C(C)C)N(C)C	CN/C(=N\c1c(C(C)C)cccc1C(C)C)N(C)C	mol28121	CN/C(=N\c1c(C(C)C)cccc1C(C)C)N(C)C
10.97	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccccc1Br)N(C)C	CN(C)C(=Nc1ccccc1Br)N(C)C	mol28124	CN(C)C(=Nc1ccccc1Br)N(C)C
11.535	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1cccc(Br)c1)N(C)C	CN(C)C(=Nc1cccc(Br)c1)N(C)C	mol28125	CN(C)C(=Nc1cccc(Br)c1)N(C)C
10.18	AttenGpKa training set	1	0	CN(C)C(=[NH+]c1ccc(Br)cn1)N(C)C,CN(C)C(=Nc1ccc(Br)c[nH+]1)N(C)C	CN(C)C(=Nc1ccc(Br)cn1)N(C)C	mol28126	CN(C)C(=Nc1ccc(Br)cn1)N(C)C
11.2	AttenGpKa training set	0	-1	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[n-]c(C(=O)NCCC(=N)N)c2)c1,Cn1c([N-]C=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)[N-]c2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)[N-]CCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=[N-])N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[n-]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)[NH-])c2)c1,Cn1c(NC=O)ccc1C(=O)[N-]c1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	mol28165	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1
2.06	AttenGpKa training set	0	-1	O=CS	O=C[S-]	mol28167	O=CS
0.85	AttenGpKa training set	0	-1	S=CS	S=C[S-]	mol28172	S=CS
2.57	AttenGpKa training set	0	-1	CC(=S)S	CC(=S)[S-]	mol28177	CC(=S)S
9.55	AttenGpKa training set	0	-1	COCCS	COCC[S-]	mol28178	COCCS
11.14	AttenGpKa training set	-1	-2	[S-]CCCS	[S-]CCC[S-]	mol28181	SCCCS
10.06	AttenGpKa training set	-1	-2	O=C([O-])CCCS,O=C(O)CCC[S-]	O=C([O-])CCC[S-]	mol28184	O=C(O)CCCS
9.04	AttenGpKa training set	0	-1	C[C@@](O)(S)CS	C[C@@]([O-])(S)CS,C[C@@](O)(S)C[S-],C[C@@](O)([S-])CS	mol28185	CC(O)(S)CS
5.7	AttenGpKa training set	0	-1	Oc1ccccc1S	[O-]c1ccccc1S,Oc1ccccc1[S-]	mol28187	Oc1ccccc1S
8.33	AttenGpKa training set	1	0	C[NH+]1CCC(S)CC1	C[NH+]1CCC([S-])CC1,CN1CCC(S)CC1	mol28190	CN1CCC(S)CC1
10.35	AttenGpKa training set	0	-1	C[NH+]1CCC([S-])CC1,CN1CCC(S)CC1	CN1CCC([S-])CC1	mol28190	CN1CCC(S)CC1
4.9	AttenGpKa training set	0	-1	N#Cc1ccc(S)cc1,[NH+]#Cc1ccc([S-])cc1	N#Cc1ccc([S-])cc1	mol28192	N#Cc1ccc(S)cc1
9.91	AttenGpKa training set	-1	-2	[S-]CCOCCS	[S-]CCOCC[S-]	mol28194	SCCOCCS
9.21	AttenGpKa training set	0	-1	SCCOCCS	[S-]CCOCCS	mol28194	SCCOCCS
7.38	AttenGpKa training set	0	-1	Cc1cccc(C)c1S	Cc1cccc(C)c1[S-]	mol28196	Cc1cccc(C)c1S
6.89	AttenGpKa training set	0	-1	COc1ccccc1S	COc1ccccc1[S-]	mol28197	COc1ccccc1S
6.4	AttenGpKa training set	0	-1	[OH2+]Cc1ccc([S-])cc1,OCc1ccc(S)cc1	[O-]Cc1ccc(S)cc1,OCc1ccc([S-])cc1	mol28198	OCc1ccc(S)cc1
5.68	AttenGpKa training set	0	-1	Sc1ccccc1Cl	[S-]c1ccccc1Cl	mol28199	Sc1ccccc1Cl
10.72	AttenGpKa training set	0	-1	CCCCCCCCS	CCCCCCCC[S-]	mol28202	CCCCCCCCS
2.6	AttenGpKa training set	0	-1	Cc1ccc(C(=O)S)cc1	Cc1ccc(C(=O)[S-])cc1	mol12932	Cc1ccc(C(=O)S)cc1
7.2	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([S-])cc1,CN(C)c1ccc(S)cc1	CN(C)c1ccc([S-])cc1	mol28207	CN(C)c1ccc(S)cc1
1.92	AttenGpKa training set	0	-1	S=C(S)c1ccccc1	S=C([S-])c1ccccc1	mol28209	S=C(S)c1ccccc1
10.1	AttenGpKa training set	0	-1	SCCSCCS	[S-]CCSCCS	mol28210	SCCSCCS
9.09	AttenGpKa training set	-1	-2	[S-]CCSCCS	[S-]CCSCC[S-]	mol28210	SCCSCCS
9.37	AttenGpKa training set	-1	-2	[O-][C@H](CS)[C@@H](O)CS,O[C@@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS
10.1	AttenGpKa training set	-1	-2	[O-][C@H](CS)[C@@H](O)CS,O[C@@H](C[S-])[C@H]([OH2+])C[S-],O[C@H](CS)[C@@H](O)C[S-]	O[C@H](C[S-])[C@@H](O)C[S-],[O-][C@H](C[S-])[C@@H](O)CS,[O-][C@H](CS)[C@@H](O)C[S-],[O-][C@H](CS)[C@@H]([O-])CS	mol28211	O[C@H](CS)[C@@H](O)CS
7.06	AttenGpKa training set	0	-1	CCOc1ccccc1S	CCOc1ccccc1[S-]	mol28213	CCOc1ccccc1S
5.75	AttenGpKa training set	0	-1	CSc1ccccc1S	CSc1ccccc1[S-]	mol28215	CSc1ccccc1S
2.8	AttenGpKa training set	0	-1	COc1ccc(C(=O)S)cc1	COc1ccc(C(=O)[S-])cc1	mol14105	COc1ccc(C(=O)S)cc1
4.94	AttenGpKa training set	0	-1	Sc1cc(Cl)cc(Cl)c1	[S-]c1cc(Cl)cc(Cl)c1	mol28225	Sc1cc(Cl)cc(Cl)c1
5.66	AttenGpKa training set	0	-1	Sc1ccccc1Br	[S-]c1ccccc1Br	mol28233	Sc1ccccc1Br
2.82	AttenGpKa training set	1	0	c1ccc([NH2+]Sc2ccccc2)cc1	c1ccc(NSc2ccccc2)cc1	mol28240	c1ccc(NSc2ccccc2)cc1
10.3	AttenGpKa training set	-1	-2	CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)[O-],CC[C@@](C)(S)[C@H]([N-]C(C)=O)C(=O)O,CC[C@@](C)([S-])[C@H](NC(C)=O)C(=O)O	CC[C@@](C)(S)[C@H]([N-]C(C)=O)C(=O)[O-],CC[C@@](C)([S-])[C@H]([N-]C(C)=O)C(=O)O,CC[C@@](C)([S-])[C@H](NC(C)=O)C(=O)[O-]	mol28241	CC[C@@](C)(S)[C@H](NC(C)=O)C(=O)O
1.37	AttenGpKa training set	0	-1	O=C(S)c1ccc(C(F)(F)F)cc1	O=C([S-])c1ccc(C(F)(F)F)cc1	mol28242	O=C(S)c1ccc(C(F)(F)F)cc1
8.97	AttenGpKa training set	0	-1	O=C(CS)OCCOC(=O)CS,[OH+]=C(C[S-])OCCOC(=[OH+])C[S-],O=C(CS)OCCOC(=[OH+])C[S-],O=C(C[S-])OCCOC(=[OH+])CS	O=C(C[S-])OCCOC(=O)CS,O=C(C[S-])OCCOC(=[OH+])C[S-]	mol28243	O=C(CS)OCCOC(=O)CS
7.7	AttenGpKa training set	0	-1	O=C(CS)OCCOC(=O)CS,[OH+]=C(C[S-])OCCOC(=[OH+])C[S-],O=C(CS)OCCOC(=[OH+])C[S-],O=C(C[S-])OCCOC(=[OH+])CS	O=C(C[S-])OCCOC(=O)CS,O=C(C[S-])OCCOC(=[OH+])C[S-]	mol28243	O=C(CS)OCCOC(=O)CS
4.89	AttenGpKa training set	0	-1	Sc1cc(Cl)c(Cl)c(Cl)c1	[S-]c1cc(Cl)c(Cl)c(Cl)c1	mol28246	Sc1cc(Cl)c(Cl)c(Cl)c1
7.0	AttenGpKa training set	0	-1	OCC[NH+](CCO)c1ccc([S-])cc1,OCCN(CC[OH2+])c1ccc([S-])cc1,OCCN(CCO)c1ccc(S)cc1	OCCN(CCO)c1ccc([S-])cc1,[O-]CCN(CCO)c1ccc(S)cc1	mol28247	OCCN(CCO)c1ccc(S)cc1
3.21	AttenGpKa training set	1	0	Cc1ccc([NH2+]Sc2ccccc2)cc1	Cc1ccc(NSc2ccccc2)cc1	mol28248	Cc1ccc(NSc2ccccc2)cc1
3.53	AttenGpKa training set	1	0	Cc1ccc(S[NH2+]c2ccccc2)cc1	Cc1ccc(SNc2ccccc2)cc1	mol28249	Cc1ccc(SNc2ccccc2)cc1
3.97	AttenGpKa training set	1	0	Cc1ccc([NH2+]Sc2ccc(C)cc2)cc1	Cc1ccc(NSc2ccc(C)cc2)cc1	mol28251	Cc1ccc(NSc2ccc(C)cc2)cc1
3.19	AttenGpKa training set	1	0	[O-][S@@+]([NH2+]c1ccccc1)c1ccccc1	[O-][S@@+](Nc1ccccc1)c1ccccc1	mol28278	[O-][S+](Nc1ccccc1)c1ccccc1
3.43	AttenGpKa training set	1	0	Cc1ccc([S@@+]([O-])[NH2+]c2ccccc2)cc1	Cc1ccc([S@@+]([O-])Nc2ccccc2)cc1	mol28279	Cc1ccc([S+]([O-])Nc2ccccc2)cc1
3.34	AttenGpKa training set	1	0	Cc1ccc([NH2+][S@@+]([O-])c2ccccc2)cc1	Cc1ccc(N[S@@+]([O-])c2ccccc2)cc1	mol28280	Cc1ccc(N[S+]([O-])c2ccccc2)cc1
3.49	AttenGpKa training set	1	0	Cc1ccc([NH2+][S@@+]([O-])c2ccc(C)cc2)cc1	Cc1ccc(N[S@@+]([O-])c2ccc(C)cc2)cc1	mol28281	Cc1ccc(N[S+]([O-])c2ccc(C)cc2)cc1
11.8	AttenGpKa training set	0	-1	CNS(C)(=O)=O	C[N-]S(C)(=O)=O	mol28289	CNS(C)(=O)=O
-1.68	AttenGpKa training set	0	-1	CCS(=O)(=O)O	CCS(=O)(=O)[O-]	mol28290	CCS(=O)(=O)O
1.67	AttenGpKa training set	1	0	CS(=O)(=O)N[NH3+],CS(=O)(=O)[NH2+]N	CS(=O)(=O)NN	mol28291	CS(=O)(=O)NN
11.46	AttenGpKa training set	0	-1	CS(=O)(=O)NN	CS(=O)(=O)[N-]N	mol28291	CS(=O)(=O)NN
-3.4	AttenGpKa training set	0	-1	COS(=O)(=O)O	COS(=O)(=O)[O-]	mol28292	COS(=O)(=O)O
9.32	AttenGpKa training set	0	-1	NS(=O)(=O)CF	[NH-]S(=O)(=O)CF,NS(=O)(=O)[CH-]F	mol28293	NS(=O)(=O)CF
8.06	AttenGpKa training set	0	-1	NS(=O)(=O)C(F)F	NS(=O)(=O)[C-](F)F,[NH-]S(=O)(=O)C(F)F	mol28298	NS(=O)(=O)C(F)F
9.7	AttenGpKa training set	0	-1	NNS(=O)(=O)CCl	NNS(=O)(=O)[CH-]Cl,N[N-]S(=O)(=O)CCl	mol28300	NNS(=O)(=O)CCl
4.51	AttenGpKa training set	0	-1	O=C1NCCS(=O)(=O)N1	O=C1[N-]S(=O)(=O)CCN1,O=C1[N-]CCS(=O)(=O)N1	mol28303	O=C1NCCS(=O)(=O)N1
4.96	AttenGpKa training set	0	-1	O=S1(=O)Nc2ccccc2N1	O=S1(=O)[N-]c2ccccc2N1	mol28312	O=S1(=O)Nc2ccccc2N1
10.6	AttenGpKa training set	-1	-2	O=S1(=O)[N-]c2ccccc2N1	O=S1(=O)[N-]c2ccccc2[N-]1	mol28312	O=S1(=O)Nc2ccccc2N1
9.93	AttenGpKa training set	0	-1	Cc1ccccc1S(N)(=O)=O	Cc1ccccc1S([NH-])(=O)=O	mol28315	Cc1ccccc1S(N)(=O)=O
8.85	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccccc1	CS(=O)(=O)[N-]c1ccccc1	mol28316	CS(=O)(=O)Nc1ccccc1
11.4	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccccc1	C[N-]S(=O)(=O)c1ccccc1	mol28317	CNS(=O)(=O)c1ccccc1
-2.03	AttenGpKa training set	0	-1	O=S(=O)(O)Nc1ccccc1,O=S(=O)([O-])[NH2+]c1ccccc1	O=S(=O)(O)[N-]c1ccccc1,O=S(=O)([O-])Nc1ccccc1	mol28321	O=S(=O)(O)Nc1ccccc1
-3.88	AttenGpKa training set	0	-1	O=S(=O)(O)Oc1ccccc1	O=S(=O)([O-])Oc1ccccc1	mol28324	O=S(=O)(O)Oc1ccccc1
2.89	AttenGpKa training set	0	-1	C[C@H]1C(=O)NC(=O)NS1(=O)=O	C[C@H]1C(=O)NC(=O)[N-]S1(=O)=O,C[C@H]1C(=O)[N-]C(=O)NS1(=O)=O,C[C-]1C(=O)NC(=O)NS1(=O)=O	mol28329	CC1C(=O)NC(=O)NS1(=O)=O
2.63	AttenGpKa training set	0	-1	CN1C(=O)CS(=O)(=O)NC1=O	CN1C(=O)CS(=O)(=O)[N-]C1=O,CN1C(=O)[CH-]S(=O)(=O)NC1=O	mol28330	CN1C(=O)CS(=O)(=O)NC1=O
5.73	AttenGpKa training set	0	-1	O=C(Nn1cnnc1)c1ccco1	O=C([N-]n1cnnc1)c1ccco1	mol28331	O=C(Nn1cnnc1)c1ccco1
9.26	AttenGpKa training set	0	-1	N#Cc1ccc(S(N)(=O)=O)cc1	N#Cc1ccc(S([NH-])(=O)=O)cc1	mol28338	N#Cc1ccc(S(N)(=O)=O)cc1
10.53	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccccc1	C[N-]S(=O)(=O)Oc1ccccc1	mol28350	CNS(=O)(=O)Oc1ccccc1
-2.04	AttenGpKa training set	0	-1	Cc1ccc([NH2+]S(=O)(=O)[O-])cc1,Cc1ccc(NS(=O)(=O)O)cc1	Cc1ccc(NS(=O)(=O)[O-])cc1,Cc1ccc([N-]S(=O)(=O)O)cc1	mol28351	Cc1ccc(NS(=O)(=O)O)cc1
10.06	AttenGpKa training set	0	-1	Cc1cc(S(N)(=O)=O)ccc1F	Cc1cc(S([NH-])(=O)=O)ccc1F	mol28352	Cc1cc(S(N)(=O)=O)ccc1F
7.57	AttenGpKa training set	0	-1	O=S(=O)(CF)Nc1ccccc1	O=S(=O)([CH-]F)Nc1ccccc1,O=S(=O)(CF)[N-]c1ccccc1	mol28353	O=S(=O)(CF)Nc1ccccc1
-2.06	AttenGpKa training set	0	-1	O=S(=O)(O)CCS(=O)(=O)O	O=S(=O)([O-])CCS(=O)(=O)O	mol28354	O=S(=O)(O)CCS(=O)(=O)O
-1.5	AttenGpKa training set	0	-1	O=S(=O)(O)CCS(=O)(=O)O	O=S(=O)([O-])CCS(=O)(=O)O	mol28354	O=S(=O)(O)CCS(=O)(=O)O
4.34	AttenGpKa training set	0	-1	O=S(=O)(NCl)c1ccccc1	O=S(=O)([N-]Cl)c1ccccc1	mol28357	O=S(=O)(NCl)c1ccccc1
9.58	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1Cl	[NH-]S(=O)(=O)c1ccccc1Cl	mol28358	NS(=O)(=O)c1ccccc1Cl
2.35	AttenGpKa training set	0	-1	CC1(C)C(=O)NC(=O)NS1(=O)=O	CC1(C)C(=O)[N-]C(=O)NS1(=O)=O,CC1(C)C(=O)NC(=O)[N-]S1(=O)=O	mol28361	CC1(C)C(=O)NC(=O)NS1(=O)=O
5.46	AttenGpKa training set	0	-1	Nc1nnnn1NC(=O)c1ccco1	[NH-]c1nnnn1NC(=O)c1ccco1,Nc1nnnn1[N-]C(=O)c1ccco1	mol28363	Nc1nnnn1NC(=O)c1ccco1
9.66	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(N)(=O)=O)cc1	CC(=O)c1ccc(S([NH-])(=O)=O)cc1,[CH2-]C(=O)c1ccc(S(N)(=O)=O)cc1	mol28369	CC(=O)c1ccc(S(N)(=O)=O)cc1
4.72	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccccc1	CC(=O)[N-]S(=O)(=O)c1ccccc1	mol28370	CC(=O)NS(=O)(=O)c1ccccc1
10.7	AttenGpKa training set	0	-1	CCNS(=O)(=O)c1ccc(N)cc1	CC[N-]S(=O)(=O)c1ccc(N)cc1	mol28372	CCNS(=O)(=O)c1ccc(N)cc1
8.67	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccccc1[N+](=O)[O-]	[NH-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	mol28376	NS(=O)(=O)c1ccccc1[N+](=O)[O-]
1.62	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)O)cc1,COc1ccc([NH2+]S(=O)(=O)[O-])cc1	COc1ccc([N-]S(=O)(=O)O)cc1,COc1ccc(NS(=O)(=O)[O-])cc1	mol28378	COc1ccc(NS(=O)(=O)O)cc1
9.84	AttenGpKa training set	0	-1	Cc1cc(S(N)(=O)=O)ccc1Cl	Cc1cc(S([NH-])(=O)=O)ccc1Cl	mol28381	Cc1cc(S(N)(=O)=O)ccc1Cl
-2.67	AttenGpKa training set	0	-1	O=S(=O)([O-])[NH2+]c1cccc(Cl)c1,O=S(=O)(O)Nc1cccc(Cl)c1	O=S(=O)([O-])Nc1cccc(Cl)c1,O=S(=O)(O)[N-]c1cccc(Cl)c1	mol28385	O=S(=O)(O)Nc1cccc(Cl)c1
6.19	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccccc1)C(F)F	O=S(=O)(Nc1ccccc1)[C-](F)F,O=S(=O)([N-]c1ccccc1)C(F)F	mol28387	O=S(=O)(Nc1ccccc1)C(F)F
-4.4	AttenGpKa training set	0	-1	O=S(=O)(O)Oc1cccc(Cl)c1	O=S(=O)([O-])Oc1cccc(Cl)c1	mol28389	O=S(=O)(O)Oc1cccc(Cl)c1
2.44	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)F)c1ccsc1	O=C([N-]S(=O)(=O)F)c1ccsc1	mol28391	O=C(NS(=O)(=O)F)c1ccsc1
4.77	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccccc1	CNC(=O)[N-]S(=O)(=O)c1ccccc1,C[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28397	CNC(=O)NS(=O)(=O)c1ccccc1
10.42	AttenGpKa training set	0	-1	CNS(=O)(=O)c1cccc([N+](=O)[O-])c1	C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28400	CNS(=O)(=O)c1cccc([N+](=O)[O-])c1
2.3	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)NCC[OH2+])cc1,[NH3+]c1ccc(S(=O)(=O)NCCO)cc1,Nc1ccc(S(=O)(=O)[NH2+]CCO)cc1	Nc1ccc(S(=O)(=O)NCCO)cc1	mol28402	Nc1ccc(S(=O)(=O)NCCO)cc1
10.92	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCCO)cc1	Nc1ccc(S(=O)(=O)NCC[O-])cc1,Nc1ccc(S(=O)(=O)[N-]CCO)cc1	mol28402	Nc1ccc(S(=O)(=O)NCCO)cc1
9.8	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccc(Cl)cc1	C[N-]S(=O)(=O)Oc1ccc(Cl)cc1	mol28403	CNS(=O)(=O)Oc1ccc(Cl)cc1
-1.45	AttenGpKa training set	0	-1	O=S(=O)([O-])[NH2+]c1cccc2ccccc12,O=S(=O)(O)Nc1cccc2ccccc12	O=S(=O)(O)[N-]c1cccc2ccccc12,O=S(=O)([O-])Nc1cccc2ccccc12	mol28404	O=S(=O)(O)Nc1cccc2ccccc12
4.0	AttenGpKa training set	0	-1	O=S(=O)(NCl)c1ccc(Cl)cc1	O=S(=O)([N-]Cl)c1ccc(Cl)cc1	mol28408	O=S(=O)(NCl)c1ccc(Cl)cc1
5.11	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccccc1	CCNC(=O)[N-]S(=O)(=O)c1ccccc1,CC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28409	CCNC(=O)NS(=O)(=O)c1ccccc1
1.3	AttenGpKa training set	2	1	NC(=[NH2+])N[NH2+]S(=O)(=O)c1ccc(N)cc1,N=C(N)N[NH2+]S(=O)(=O)c1ccc([NH3+])cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)N[NH2+]S(=O)(=O)c1ccc(N)cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc(N)cc1,N=C(N)NNS(=O)(=O)c1ccc([NH3+])cc1	mol28412	N=C(N)NNS(=O)(=O)c1ccc(N)cc1
4.48	AttenGpKa training set	1	0	N=C(N)N[NH2+]S(=O)(=O)c1ccc(N)cc1,NC(=[NH2+])NNS(=O)(=O)c1ccc(N)cc1,N=C(N)NNS(=O)(=O)c1ccc([NH3+])cc1	N=C(N)NNS(=O)(=O)c1ccc(N)cc1	mol28412	N=C(N)NNS(=O)(=O)c1ccc(N)cc1
3.52	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1,Nc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1,[NH3+]c1ccc(S(=O)(=O)NCC(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[N-]CC(=O)O)cc1,Nc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	mol28413	Nc1ccc(S(=O)(=O)NCC(=O)O)cc1
8.88	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	C[N-]S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1	mol28414	CNS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1
8.7	AttenGpKa training set	0	-1	CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1	C[N-]S(=O)(=O)Oc1cccc([N+](=O)[O-])c1	mol28415	CNS(=O)(=O)Oc1cccc([N+](=O)[O-])c1
9.87	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Br)cc1	[NH-]S(=O)(=O)c1ccc(Br)cc1	mol28418	NS(=O)(=O)c1ccc(Br)cc1
9.34	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol28419	NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
3.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1	O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cl)cc1	mol28420	O=[N+]([O-])c1ccc(S(=O)(=O)NCl)cc1
9.39	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(S([NH-])(=O)=O)c1	mol28421	NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
9.4	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	[NH-]S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	mol28422	NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
4.1	AttenGpKa training set	1	0	O=C(NC(=[OH+])c1cccs1)c1cccs1	O=C(NC(=O)c1cccs1)c1cccs1	mol28423	O=C(NC(=O)c1cccs1)c1cccs1
6.82	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)C(F)(F)F	O=S(=O)([N-]Cc1ccccc1)C(F)(F)F	mol28426	O=S(=O)(NCc1ccccc1)C(F)(F)F
2.85	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)[NH2+]n2cnnc2)cc1,Nc1ccc(S(=O)(=O)Nn2cn[nH+]c2)cc1,[NH3+]c1ccc(S(=O)(=O)Nn2cnnc2)cc1	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	mol28428	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1
4.66	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1	Nc1ccc(S(=O)(=O)[N-]n2cnnc2)cc1	mol28428	Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1
2.15	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2n[nH+]c[nH]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nnc[nH]2)cc1,Nc1ccc(S(=O)(=O)Nc2[nH]cn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1
4.77	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1	Nc1ccc(S(=O)(=O)Nc2nnc[n-]2)cc1,Nc1ccc(S(=O)(=O)[N-]c2nnc[nH]2)cc1	mol28429	Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1
9.925	AttenGpKa training set	0	-1	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,[NH3+]c1ccc([O-])c2c1C(=O)c1ccccc1C2=O	Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O,[NH-]c1ccc(O)c2c1C(=O)c1ccccc1C2=O	mol28430	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
4.7	AttenGpKa training set	0	-1	C=CCNC(=O)NS(=O)(=O)c1ccccc1	C=CC[N-]C(=O)NS(=O)(=O)c1ccccc1,C=CCNC(=O)[N-]S(=O)(=O)c1ccccc1	mol28431	C=CCNC(=O)NS(=O)(=O)c1ccccc1
3.96	AttenGpKa training set	0	-1	CCN1c2ccc(C(C)=O)cc2NS1(=O)=O	[CH2-]C(=O)c1ccc2c(c1)NS(=O)(=O)N2CC,CCN1c2ccc(C(C)=O)cc2[N-]S1(=O)=O	mol28432	CCN1c2ccc(C(C)=O)cc2NS1(=O)=O
7.5	AttenGpKa training set	0	-1	NS(=O)(=O)Oc1cc(Cl)cc(Cl)c1	[NH-]S(=O)(=O)Oc1cc(Cl)cc(Cl)c1	mol28433	NS(=O)(=O)Oc1cc(Cl)cc(Cl)c1
9.12	AttenGpKa training set	0	-1	CC(C)(C)[C@]1(O)NS(=O)(=O)c2ccccc21,CC(C)(C)[C@]1([O-])[NH2+]S(=O)(=O)c2ccccc21	CC(C)(C)[C@]1([O-])NS(=O)(=O)c2ccccc21,CC(C)(C)[C@]1(O)[N-]S(=O)(=O)c2ccccc21	mol28434	CC(C)(C)C1(O)NS(=O)(=O)c2ccccc21
5.08	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccccc1	CCC[N-]C(=O)NS(=O)(=O)c1ccccc1,CCCNC(=O)[N-]S(=O)(=O)c1ccccc1	mol28437	CCCNC(=O)NS(=O)(=O)c1ccccc1
4.99	AttenGpKa training set	0	-1	CC(C)NC(=O)NS(=O)(=O)c1ccccc1	CC(C)NC(=O)[N-]S(=O)(=O)c1ccccc1,CC(C)[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28438	CC(C)NC(=O)NS(=O)(=O)c1ccccc1
3.97	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	CC(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28441	CC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
8.75	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	[NH-]S(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol28443	NS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
11.25	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccccc1	O=S(=O)([N-]Cc1ccccc1)c1ccccc1	mol28444	O=S(=O)(NCc1ccccc1)c1ccccc1
1.6	AttenGpKa training set	2	1	[NH3+]c1ccc(S(=O)(=O)NC(=[OH+])CCl)cc1	[NH3+]c1ccc(S(=O)(=O)NC(=O)CCl)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])CCl)cc1	mol28448	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1
3.79	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1	Nc1ccc(S(=O)(=O)[N-]C(=O)CCl)cc1,Nc1ccc(S(=O)(=O)NC(=O)[CH-]Cl)cc1	mol28448	Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1
4.52	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,C[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28449	CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
10.85	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccccn1	O=S(=O)([N-]Cc1ccccc1)c1ccccn1	mol28453	O=S(=O)(NCc1ccccc1)c1ccccn1
10.55	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1cccnc1	O=S(=O)([N-]Cc1ccccc1)c1cccnc1	mol28454	O=S(=O)(NCc1ccccc1)c1cccnc1
10.05	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccncc1	O=S(=O)([N-]Cc1ccccc1)c1ccncc1	mol28455	O=S(=O)(NCc1ccccc1)c1ccncc1
9.75	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ncccn1	O=S(=O)([N-]Cc1ccccc1)c1ncccn1	mol28462	O=S(=O)(NCc1ccccc1)c1ncccn1
4.82	AttenGpKa training set	0	-1	CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1	CCc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28468	CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
4.2	AttenGpKa training set	0	-1	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1	Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)on1	mol28469	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)on1
2.2	AttenGpKa training set	1	0	Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH]1,Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH]1,Cc1[nH]c(NS(=O)(=O)c2ccc(N)cc2)n[nH+]1,Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH]1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	mol28470	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
5.45	AttenGpKa training set	0	-1	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)[nH]1,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[n-]1	mol28470	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
4.9	AttenGpKa training set	0	-1	COc1ccc(NS(=O)(=O)C(F)(F)F)cc1	COc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28475	COc1ccc(NS(=O)(=O)C(F)(F)F)cc1
1.7	AttenGpKa training set	1	0	CC1=C[NH+](NS(=O)(=O)c2ccc(N)cc2)NO1,CC1=CN(NS(=O)(=O)c2ccc([NH3+])cc2)NO1,CC1=CN([NH2+]S(=O)(=O)c2ccc(N)cc2)NO1,CC1=CN(NS(=O)(=O)c2ccc(N)cc2)[NH2+]O1	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1	mol28478	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1
4.4	AttenGpKa training set	0	-1	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1	CC1=CN([N-]S(=O)(=O)c2ccc(N)cc2)NO1	mol28478	CC1=CN(NS(=O)(=O)c2ccc(N)cc2)NO1
5.42	AttenGpKa training set	0	-1	CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1	CC(C)(C)[N-]C(=O)NS(=O)(=O)c1ccccc1,CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccccc1	mol28479	CC(C)(C)NC(=O)NS(=O)(=O)c1ccccc1
5.02	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccccc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccccc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28480	CCCCNC(=O)NS(=O)(=O)c1ccccc1
4.94	AttenGpKa training set	0	-1	CC(C)CNC(=O)NS(=O)(=O)c1ccccc1	CC(C)CNC(=O)[N-]S(=O)(=O)c1ccccc1,CC(C)C[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28481	CC(C)CNC(=O)NS(=O)(=O)c1ccccc1
0.27	AttenGpKa training set	0	-1	O=S(=O)(O)c1cccc2cc3ccccc3cc12	O=S(=O)([O-])c1cccc2cc3ccccc3cc12	mol28484	O=S(=O)(O)c1cccc2cc3ccccc3cc12
0.38	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc2cc3ccccc3cc2c1	O=S(=O)([O-])c1ccc2cc3ccccc3cc2c1	mol28485	O=S(=O)(O)c1ccc2cc3ccccc3cc2c1
3.94	AttenGpKa training set	0	-1	CNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	C[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28489	CNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.44	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(F)cc1F)C(F)(F)F	O=S(=O)([N-]c1ccc(F)cc1F)C(F)(F)F	mol28492	O=S(=O)(Nc1ccc(F)cc1F)C(F)(F)F
3.95	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)c1ccccc1)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1	mol28493	O=C(NS(=O)(=O)c1ccccc1)c1ccccc1
11.55	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)cc1	mol28496	Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
4.49	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1,CCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol28498	CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
2.04	AttenGpKa training set	1	0	Cc1ccccc1NS(=O)(=O)c1ccc([NH3+])cc1,Cc1ccccc1[NH2+]S(=O)(=O)c1ccc(N)cc1	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1	mol28501	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1
9.96	AttenGpKa training set	0	-1	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1	Cc1ccccc1[N-]S(=O)(=O)c1ccc(N)cc1	mol28501	Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1
1.85	AttenGpKa training set	2	1	[NH3+]c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
3.0	AttenGpKa training set	2	1	[NH3+]c1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc([NH3+])cc2)cc1	Nc1ccc(NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc([NH2+]S(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc([NH3+])cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
10.22	AttenGpKa training set	0	-1	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28504	Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
-5.66	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(OS(=O)(=O)[O-])c([N+](=O)[O-])c1	mol28505	O=[N+]([O-])c1ccc(OS(=O)(=O)O)c([N+](=O)[O-])c1
3.1	AttenGpKa training set	0	-1	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1	CCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28506	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1
3.48	AttenGpKa training set	0	-1	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1	CCS(=O)(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28506	CCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1
1.48	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)cc[nH+]2)cc1,Nc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)[NH2+]c2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc([NH3+])cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
3.0	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)cc[nH+]2)cc1,Nc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1,Nc1ccc(S(=O)(=O)[NH2+]c2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc([NH3+])cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1	Nc1ccc(S(=O)(=O)Nc2cc([NH3+])ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(N)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(N)cc[nH+]2)cc1,Nc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
8.47	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1	[NH-]c1ccnc(NS(=O)(=O)c2ccc(N)cc2)c1,Nc1ccc(S(=O)(=O)[N-]c2cc(N)ccn2)cc1	mol28509	Nc1ccc(S(=O)(=O)Nc2cc(N)ccn2)cc1
11.05	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(F)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(F)cc1	mol28510	O=S(=O)(NCc1ccccc1)c1ccc(F)cc1
7.66	AttenGpKa training set	0	-1	O=S(=O)(Nc1cccc(Cl)c1)c1ccccc1	O=S(=O)([N-]c1cccc(Cl)c1)c1ccccc1	mol28513	O=S(=O)(Nc1cccc(Cl)c1)c1ccccc1
3.29	AttenGpKa training set	0	-1	CC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	CC(=O)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1,[CH2-]C(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	mol28514	CC(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
5.74	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,[NH3+]c1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O	Nc1c(C(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O,[NH-]c1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O	mol28515	Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
5.1	AttenGpKa training set	0	-1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1	CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)[nH]1,CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[n-]1	mol28516	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)[nH]1
10.05	AttenGpKa training set	0	-1	Cc1csc(S(=O)(=O)NCc2ccccc2)n1	Cc1csc(S(=O)(=O)[N-]Cc2ccccc2)n1	mol28518	Cc1csc(S(=O)(=O)NCc2ccccc2)n1
8.65	AttenGpKa training set	0	-1	Cc1nnc(S(=O)(=O)NCc2ccccc2)s1	Cc1nnc(S(=O)(=O)[N-]Cc2ccccc2)s1	mol28523	Cc1nnc(S(=O)(=O)NCc2ccccc2)s1
9.09	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	[NH-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1	mol28525	NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
5.79	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(N)cc1	mol28526	CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
3.9	AttenGpKa training set	0	-1	Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	Cc1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	mol28530	Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
4.03	AttenGpKa training set	0	-1	CCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1,CC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28531	CCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
7.36	AttenGpKa training set	0	-1	N#Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	N#Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28533	N#Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
7.83	AttenGpKa training set	0	-1	N#Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	N#Cc1cccc([N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28534	N#Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1
4.23	AttenGpKa training set	0	-1	C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	C=CCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,C=CC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28536	C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
8.8	AttenGpKa training set	0	-1	NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1	[NH-]S(=O)(=O)c1nnc(-c2ccccc2Cl)s1	mol28538	NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
4.1	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1	mol28540	Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1
8.19	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1	CS(=O)(=O)[N-]c1cccc(C(=O)c2ccccc2)c1	mol28541	CS(=O)(=O)Nc1cccc(C(=O)c2ccccc2)c1
4.54	AttenGpKa training set	0	-1	CC(C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC(C)[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1,CC(C)NC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1	mol28543	CC(C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.02	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccccc1	mol28545	O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1
4.52	AttenGpKa training set	0	-1	CC(=O)NS(=O)(=O)c1ccc(Br)cc1	CC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	mol28548	CC(=O)NS(=O)(=O)c1ccc(Br)cc1
6.735	AttenGpKa training set	0	-1	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	COc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	mol28559	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
1.72	AttenGpKa training set	2	1	COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]cn1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]cn1,COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)ncn1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc[nH+]1,COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]cn1,COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)ncn1,COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)ncn1	mol28560	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
6.23	AttenGpKa training set	0	-1	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1	mol28560	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
10.75	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1	O=S(=O)([N-]Cc1ccccc1)c1ccc(Cl)cc1	mol28563	O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1
7.85	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1	mol28565	Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
5.06	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NC1CCCCC1	mol28571	O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1
1.87	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)n[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Cl)nn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)[nH+]n2)cc1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	mol28574	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
5.515	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1	mol28574	Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
1.93	AttenGpKa training set	1	0	CCc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1,CCc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1,CCc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1,CCc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	mol28575	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.6	AttenGpKa training set	0	-1	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	CCc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol28575	CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
5.24	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(CC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(CC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(CC)cc1	mol28576	CCCCNC(=O)NS(=O)(=O)c1ccc(CC)cc1
4.94	AttenGpKa training set	0	-1	CCCCCCNC(=O)NS(=O)(=O)c1ccccc1	CCCCCCNC(=O)[N-]S(=O)(=O)c1ccccc1,CCCCCC[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28577	CCCCCCNC(=O)NS(=O)(=O)c1ccccc1
5.33	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c(C)c1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C)c(C)c1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)c(C)c1	mol28578	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c(C)c1
5.38	AttenGpKa training set	1	0	CCCCNC(=O)NS(=O)(=O)c1ccc(C[NH3+])cc1,CCCCNC(=[OH+])NS(=O)(=O)c1ccc(CN)cc1	CCCCNC(=O)NS(=O)(=O)c1ccc(CN)cc1	mol28579	CCCCNC(=O)NS(=O)(=O)c1ccc(CN)cc1
5.28	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)cc1	mol28581	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)cc1
4.01	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28582	CCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.67	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28590	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.74	AttenGpKa training set	0	-1	CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	CC(C)CNC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1,CC(C)C[N-]C(=O)NS(=O)(=O)c1ccc(Cl)cc1	mol28591	CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
4.66	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1	O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NCc1ccccc1	mol28593	O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1
4.18	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28595	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
4.7	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28596	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.8	AttenGpKa training set	0	-1	Cc1cccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1	Cc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28597	Cc1cccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1
4.9	AttenGpKa training set	0	-1	Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(N)cc1	Cc1ccccc1C(=O)[N-]S(=O)(=O)c1ccc(N)cc1	mol28598	Cc1ccccc1C(=O)NS(=O)(=O)c1ccc(N)cc1
4.09	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28599	Cc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
1.48	AttenGpKa training set	2	1	Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc([NH3+])cc2)cc1,[NH3+]c1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
2.43	AttenGpKa training set	2	1	Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc([NH3+])cc2)cc1,[NH3+]c1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)NC(=[OH+])c2ccc([NH3+])cc2)cc1	Nc1ccc(S(=O)(=O)NC(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(C(=[OH+])NS(=O)(=O)c2ccc(N)cc2)cc1,Nc1ccc(C(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
5.2	AttenGpKa training set	0	-1	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28600	Nc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
9.84	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]Cc2ccccc2)c1	mol28606	O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2)c1
6.55	AttenGpKa training set	0	-1	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1-c1ccccc1	CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1-c1ccccc1	mol28607	CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1-c1ccccc1
10.55	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1	O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1	mol28609	O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1
2.96	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1Cl)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1Cl)C(F)(F)F	mol28613	O=S(=O)(Nc1ccc(Cl)cc1Cl)C(F)(F)F
7.67	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	mol28618	Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
6.77	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)CF)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)CF)c1,O=C(c1ccccc1)c1cccc(NS(=O)(=O)[CH-]F)c1	mol28619	O=C(c1ccccc1)c1cccc(NS(=O)(=O)CF)c1
5.7	AttenGpKa training set	0	-1	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,O=C([N-]c1ccc(F)cc1)NS(=O)(=O)c1ccccc1	mol28623	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccccc1
10.65	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1ccc2ccccc2n1	O=S(=O)([N-]Cc1ccccc1)c1ccc2ccccc2n1	mol28634	O=S(=O)(NCc1ccccc1)c1ccc2ccccc2n1
4.35	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(C)=O)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)NCCCC)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1	mol28635	CCCCNC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1
5.85	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(N(C)C)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N(C)C)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(N(C)C)cc1	mol28638	CCCCNC(=O)NS(=O)(=O)c1ccc(N(C)C)cc1
2.31	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2c[nH+]c3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
5.98	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
5.33	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OCC)cc1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OCC)cc1	mol28641	CCCCNC(=O)NS(=O)(=O)c1ccc(OCC)cc1
3.95	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28644	CCCCNC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.26	AttenGpKa training set	0	-1	CC(C)(C)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	CC(C)(C)[N-]C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,CC(C)(C)NC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28645	CC(C)(C)NC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.92	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28646	CCCCNC(=O)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
3.79	AttenGpKa training set	0	-1	Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O,[NH3+]c1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O	Nc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O,[NH-]c1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O	mol28650	Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
8.15	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,[NH-]S(=O)(=O)c1cc(S(N)(=O)=O)cc(Cl)c1Cl	mol28653	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
9.175	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,[NH-]S(=O)(=O)c1cc(S(N)(=O)=O)cc(Cl)c1Cl	[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S([NH-])(=O)=O)c1	mol28653	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
9.15	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1nc2ccccc2s1	O=S(=O)([N-]Cc1ccccc1)c1nc2ccccc2s1	mol28654	O=S(=O)(NCc1ccccc1)c1nc2ccccc2s1
4.81	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28655	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
5.265	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	mol28656	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
4.14	AttenGpKa training set	0	-1	CCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	CCc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,CCc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28657	CCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
4.35	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1C	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1C,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1C	mol28658	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1C
4.7	AttenGpKa training set	0	-1	CCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28659	CCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
5.1	AttenGpKa training set	0	-1	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1	Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1	mol28660	Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1
5.05	AttenGpKa training set	0	-1	Cc1ccc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1	Cc1ccc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c1	mol28661	Cc1ccc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c1
4.48	AttenGpKa training set	1	0	[NH3+]Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,NCc1ccc(S(=O)(=O)NC(=[OH+])Nc2ccccc2)cc1	NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	mol28663	NCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
3.2	AttenGpKa training set	0	-1	O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1	mol28665	O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
5.12	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28666	COc1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
6.3	AttenGpKa training set	0	-1	COc1ccccc1NC(=O)NS(=O)(=O)c1ccccc1	COc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccccc1,COc1ccccc1[N-]C(=O)NS(=O)(=O)c1ccccc1	mol28667	COc1ccccc1NC(=O)NS(=O)(=O)c1ccccc1
4.3	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	COc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1,COc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1	mol28668	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
8.26	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccccc2)cc1	mol28673	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2)cc1
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(F)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(F)cc2)cc1	mol28676	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1
3.77	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28683	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
3.66	AttenGpKa training set	0	-1	O=C(Nc1cccc(Cl)c1)NS(=O)(=O)c1ccccc1	O=C([N-]c1cccc(Cl)c1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1	mol28684	O=C(Nc1cccc(Cl)c1)NS(=O)(=O)c1ccccc1
5.855	AttenGpKa training set	0	-1	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC	mol28686	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
1.95	AttenGpKa training set	2	1	COc1[nH+]cnc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC,COc1[nH+]cnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1[nH+]c[nH+]c(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1ncnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1nc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC,COc1nc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC	COc1[nH+]cnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1nc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)c1OC,COc1ncnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC,COc1ncnc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC	mol28686	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
5.44	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)F)c1,O=C(c1ccccc1)c1cccc(NS(=O)(=O)[C-](F)F)c1	mol28688	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1
6.85	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1	mol28693	O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
5.03	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1,CCCCNC(=O)NS(=O)(=O)c1ccc([N-]C(C)=O)cc1	mol28694	CCCCNC(=O)NS(=O)(=O)c1ccc(NC(C)=O)cc1
7.65	AttenGpKa training set	0	-1	O=S(=O)(NCc1ccccc1)c1nnnn1-c1ccccc1	O=S(=O)([N-]Cc1ccccc1)c1nnnn1-c1ccccc1	mol28698	O=S(=O)(NCc1ccccc1)c1nnnn1-c1ccccc1
4.22	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	mol28699	CCCCNC(=O)NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
4.61	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCC1	mol28700	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
9.104	AttenGpKa training set	0	-1	[NH3+]c1c(Br)cc([O-])c2c1C(=O)c1ccccc1C2=O,Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O	[NH-]c1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O,Nc1c(Br)cc([O-])c2c1C(=O)c1ccccc1C2=O	mol28701	Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
3.72	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1	mol28703	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
3.47	AttenGpKa training set	0	-1	CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	CC(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,CC(=O)c1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1,[CH2-]C(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	mol28704	CC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
4.7	AttenGpKa training set	0	-1	CC(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CC(C)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28705	CC(C)c1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.76	AttenGpKa training set	0	-1	CCCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CCCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28706	CCCc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
5.1	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	Cc1cc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol28707	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
5.1	AttenGpKa training set	0	-1	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1	Cc1cc(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1	mol28708	Cc1cc(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1
6.4	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1	CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccccc2)cc1,CN(C)c1ccc([N-]C(=O)NS(=O)(=O)c2ccccc2)cc1	mol28709	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1	COc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1,COc1ccccc1[N-]C(=O)NS(=O)(=O)c1ccc(C)cc1	mol28711	COc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1
4.92	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	COc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,COc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28712	COc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
4.9	AttenGpKa training set	0	-1	COc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C	COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1C	mol28713	COc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
6.1	AttenGpKa training set	0	-1	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1	COc1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c1,COc1cccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c1	mol28714	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
6.5	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	mol28715	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
3.55	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	mol28718	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
3.31	AttenGpKa training set	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1	mol28719	O=C(Nc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
3.37	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	mol28720	O=C(Nc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
8.22	AttenGpKa training set	0	-1	Cc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	Cc1ccc(C[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol28722	Cc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
4.21	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	mol28727	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
5.7	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	mol28728	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
4.41	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1,O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28729	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
4.5	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1,O=C([N-]S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1	mol28730	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Cl)cc2)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)cc1	mol28731	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1
4.31	AttenGpKa training set	1	0	CC(=[OH+])c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,CC(=O)c1ccc(S(=O)(=O)NC(=[OH+])NC2CCCCC2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	mol28732	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
8.04	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(F)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(F)cc2)cc1	mol28737	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(F)cc2)cc1
2.7	AttenGpKa training set	0	-1	O=S(=O)(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	O=S(=O)([N-]c1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	mol28739	O=S(=O)(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F
2.59	AttenGpKa training set	0	-1	O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F	O=S(=O)([N-]c1ccc(Cl)cc1C(F)(F)F)C(F)(F)F	mol28740	O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)C(F)(F)F
1.9	AttenGpKa training set	2	1	Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)cc[nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cc(Br)ccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cc(Br)cc[nH+]2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1
7.15	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cc(Br)ccn2)cc1	mol28741	Nc1ccc(S(=O)(=O)Nc2cc(Br)ccn2)cc1
2.89	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc([NH3+])cc2)cc1,Nc1ccc(S(=O)(=O)[NH2+]S(=O)(=O)c2ccc(N)cc2)cc1	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	mol28743	Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
4.11	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([N-]C1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1,O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1	mol28744	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
4.0	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1,O=C([N-]C1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28745	O=C(NC1CCCCC1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
5.4	AttenGpKa training set	0	-1	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]c1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1	mol28746	O=C(Nc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
4.38	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C(=O)OCC)cc1	mol28747	CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OCC)cc1
3.22	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	mol28750	O=C(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
3.7	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)(F)F)c1	O=C(c1ccccc1)c1cccc([N-]S(=O)(=O)C(F)(F)F)c1	mol28751	O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)(F)F)c1
4.38	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1	mol28752	CCCCNC(=O)NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
3.77	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]c2cccc(C)c2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Nc2cccc(C)c2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1	mol28753	CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1
4.16	AttenGpKa training set	0	-1	CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1	CC(=O)c1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccccc2)cc1,[CH2-]C(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1,CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1	mol28754	CC(=O)c1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1
6.5	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(N(C)C)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(N(C)C)cc2)cc1	mol28756	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1
4.74	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Br)cc1	CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Br)cc1,CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	mol28759	CCCCNC(=O)NS(=O)(=O)c1ccc(Br)cc1
6.6	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1	mol28760	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(C)c1
4.9	AttenGpKa training set	0	-1	CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	CC(C)Oc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28761	CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
9.0	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	[NH-]S(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
4.2	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1	[NH-]S(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,Nc1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1	mol28762	Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
4.03	AttenGpKa training set	0	-1	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	CCCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,CCCC[N-]C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol28763	CCCCNC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
3.78	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1,O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	mol28764	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
4.68	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(Cl)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccc(Cl)cc2)cc1	mol28772	Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
8.26	AttenGpKa training set	0	-1	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	COc1ccc(C[N-]S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	mol28774	COc1ccc(CNS(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
5.5	AttenGpKa training set	0	-1	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	COc1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,COc1cccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	mol28776	COc1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
7.3	AttenGpKa training set	0	-1	CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	C[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	mol28780	CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
7.89	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2Cl)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccccc2Cl)cc1	mol28781	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccccc2Cl)cc1
8.11	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(Cl)cc2)cc1	mol28782	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2)cc1
3.51	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1	O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1,O=C([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1	mol28785	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
5.25	AttenGpKa training set	0	-1	Cc1c(C)c(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1C	Cc1c(C)c(C)c(C(=O)[N-]S(=O)(=O)c2ccc(N)cc2)c(C)c1C	mol28788	Cc1c(C)c(C)c(C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1C
3.47	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	Cc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1,Cc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	mol28789	Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
6.7	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(OC)c1,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	mol28790	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1
4.1	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/c2ccccc2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/c2ccccc2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1	mol28791	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1
8.25	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/c2ccccc2)cc1	mol28791	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2)cc1
3.53	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]	COc1ccc(S(=O)(=O)NC(=O)[N-]c2ccccc2)cc1[N+](=O)[O-],COc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)cc1[N+](=O)[O-]	mol28792	COc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
6.1	AttenGpKa training set	0	-1	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1,CN(C)c1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	mol28793	CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
5.7	AttenGpKa training set	0	-1	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1	O=C([N-]S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1,O=C([N-]c1ccc(Br)cc1)NS(=O)(=O)c1ccccc1	mol28794	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1
3.9	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1,O=C([N-]c1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	mol28795	O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
4.81	AttenGpKa training set	0	-1	COc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1	COc1ccc(S(=O)(=O)NC(=O)[N-]Cc2ccc(Cl)cc2)cc1,COc1ccc(S(=O)(=O)[N-]C(=O)NCc2ccc(Cl)cc2)cc1	mol28796	COc1ccc(S(=O)(=O)NC(=O)NCc2ccc(Cl)cc2)cc1
4.32	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1,O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1	mol28804	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
10.9	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccccc2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccccc2)cc1	mol28808	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccccc2)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccccc2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccccc2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccccc2)cc1	mol28808	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccccc2)cc1
8.53	AttenGpKa training set	0	-1	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2	Cc1cc2c(cc1S([NH-])(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)[N-][C@H](Cc1ccccc1)N2	mol28809	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2
5.9	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)cc2)cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Br)cc2)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Br)cc2)cc1	mol28810	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)cc2)cc1
4.39	AttenGpKa training set	0	-1	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1,O=C([N-]S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1	mol28811	O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
3.21	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	Cc1ccc(S(=O)(=O)NC(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-],Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	mol28812	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
5.6	AttenGpKa training set	0	-1	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1OC,COc1ccc([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	mol28813	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OC
5.6	AttenGpKa training set	0	-1	COc1ccc(OC)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	COc1ccc(OC)c(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1,COc1ccc(OC)c([N-]C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1	mol28814	COc1ccc(OC)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
7.83	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1	O=[N+]([O-])c1ccc(OS(=O)(=O)[N-]Cc2ccc(Cl)cc2Cl)cc1	mol28817	O=[N+]([O-])c1ccc(OS(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1
-2.0	AttenGpKa training set	0	-1	O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	mol28820	O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
6.4	AttenGpKa training set	0	-1	COc1cc(OC)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl	COc1cc(OC)c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl,COc1cc(OC)c([N-]C(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl	mol28824	COc1cc(OC)c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1Cl
5.3	AttenGpKa training set	0	-1	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1	O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1,O=C([N-]c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1	mol28827	O=C(Nc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cc1
4.29	AttenGpKa training set	0	-1	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1	O=C([N-]Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1,O=C([N-]S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(Cl)cc1	mol28833	O=C(NCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1
1.1	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3[nH+]2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3[nH+]2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
3.85	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3[nH+]2)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
9.43	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1,Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2ccc3ccccc3n2)cc1	mol28840	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2ccc3ccccc3n2)cc1
2.3	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2[nH+]c3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
4.9	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[NH2+]c2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=[NH+]/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2[nH+]c3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
10.6	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
11.0	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1,Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/[N-]c2nc3ccccc3n2C)cc1	mol28841	Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc3ccccc3n2C)cc1
2.0	AttenGpKa training set	0	-1	OPO	""	mol28884	OPO
0.55	AttenGpKa training set	0	-1	O=P(O)(O)F	""	mol28885	O=P(O)(O)F
4.8	AttenGpKa training set	-1	-2	""	""	mol28885	O=P(O)(O)F
-0.9	AttenGpKa training set	1	0	NOP(O)(O)=[OH+],[NH3+]OP(=O)(O)O	[NH3+]OP(=O)([O-])O,NOP(=O)(O)O	mol28888	NOP(=O)(O)O
2.8	AttenGpKa training set	1	0	NOP(O)(O)=[OH+],[NH3+]OP(=O)(O)O	[NH3+]OP(=O)([O-])O,NOP(=O)(O)O	mol28888	NOP(=O)(O)O
8.2	AttenGpKa training set	-1	-2	NOP(=O)([O-])O,[NH3+]OP(=O)([O-])[O-]	NOP(=O)([O-])[O-]	mol28888	NOP(=O)(O)O
4.05	AttenGpKa training set	0	-1	O=P1(O)OOOO1	O=P1([O-])OOOO1	mol28890	O=P1(O)OOOO1
6.64	AttenGpKa training set	-1	-2	""	""	mol28897	CCCP(O)(O)=S
2.26	AttenGpKa training set	0	-1	CC[P@](=O)(O)OC(C)C	C[CH-][P@](=O)(O)OC(C)C,CC[P@](=O)([O-])OC(C)C	mol28901	CCP(=O)(O)OC(C)C
2.005	AttenGpKa training set	0	-1	COCCO[P@@](C)(=O)O	[CH2-][P@](=O)(O)OCCOC,COCCO[P@@](C)(=O)[O-]	mol28903	COCCOP(C)(=O)O
2.9	AttenGpKa training set	0	-1	C[P@](=O)(O)c1ccccc1	[CH2-][P@](=O)(O)c1ccccc1,C[P@](=O)([O-])c1ccccc1	mol28904	CP(=O)(O)c1ccccc1
2.22	AttenGpKa training set	0	-1	C[P@](=O)(O)OC1CCCC1	C[P@](=O)([O-])OC1CCCC1,[CH2-][P@](=O)(O)OC1CCCC1	mol28907	CP(=O)(O)OC1CCCC1
2.24	AttenGpKa training set	0	-1	CC(C)[C@H](C)O[P@@](C)(=O)O	CC(C)[C@H](C)O[P@@](C)(=O)[O-],[CH2-][P@](=O)(O)O[C@@H](C)C(C)C	mol28908	CC(C)C(C)OP(C)(=O)O
1.77	AttenGpKa training set	0	-1	O=C(CO)COP(=O)(O)O	O=C(CO)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)CO,O=C([CH-]O)COP(=O)(O)O,O=C(C[O-])COP(=O)(O)O	mol28911	O=C(CO)COP(=O)(O)O
6.45	AttenGpKa training set	-1	-2	O=C(CO)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)CO,O=C([CH-]O)COP(=O)(O)O,O=C(C[O-])COP(=O)(O)O	O=C([CH-]O)[CH-]OP(=O)(O)O,O=C(CO)COP(=O)([O-])[O-],O=C([CH-][O-])COP(=O)(O)O,O=C([CH-]OP(=O)([O-])O)CO,O=C(C[O-])COP(=O)([O-])O,O=C([CH-]O)COP(=O)([O-])O,O=C([CH-]OP(=O)(O)O)C[O-]	mol28911	O=C(CO)COP(=O)(O)O
2.1	AttenGpKa training set	0	-1	O=C[C@H](CO)OP(=O)(O)O	O=C[C@H](C[O-])OP(=O)(O)O,O=C[C@H](CO)OP(=O)([O-])O,O=C[C-](CO)OP(=O)(O)O	mol28912	O=CC(CO)OP(=O)(O)O
6.75	AttenGpKa training set	-1	-2	O=C[C@H](C[O-])OP(=O)(O)O,O=C[C@H](CO)OP(=O)([O-])O,O=C[C-](CO)OP(=O)(O)O	O=C[C-](C[O-])OP(=O)(O)O,O=C[C@H](C[O-])OP(=O)([O-])O,O=C[C@H](CO)OP(=O)([O-])[O-],O=C[C-](CO)OP(=O)([O-])O	mol28912	O=CC(CO)OP(=O)(O)O
7.16	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc(F)c1	O=P([O-])([O-])c1cccc(F)c1	mol28922	O=P(O)(O)c1cccc(F)c1
1.53	AttenGpKa training set	0	-1	O=P(O)(O)c1cccc(F)c1	O=P([O-])(O)c1cccc(F)c1	mol28922	O=P(O)(O)c1cccc(F)c1
2.2	AttenGpKa training set	0	-1	C[P@@](=O)(O)OC1CCCCC1	[CH2-][P@@](=O)(O)OC1CCCCC1,C[P@@](=O)([O-])OC1CCCCC1	mol28924	CP(=O)(O)OC1CCCCC1
2.38	AttenGpKa training set	0	-1	CC[P@@](=O)(O)O[C@@H](C)C(C)C	C[CH-][P@@](=O)(O)O[C@@H](C)C(C)C,CC[P@@](=O)([O-])O[C@@H](C)C(C)C	mol28926	CCP(=O)(O)OC(C)C(C)C
2.34	AttenGpKa training set	0	-1	C[C@H](O[P@@](C)(=O)O)C(C)(C)C	[CH2-][P@](=O)(O)O[C@@H](C)C(C)(C)C,C[C@H](O[P@@](C)(=O)[O-])C(C)(C)C	mol28927	CC(OP(C)(=O)O)C(C)(C)C
1.27	AttenGpKa training set	0	-1	N#Cc1ccc(P(=O)(O)O)cc1,[NH+]#Cc1ccc(P(=O)([O-])O)cc1	[NH+]#Cc1ccc(P(=O)([O-])[O-])cc1,N#Cc1ccc(P(=O)([O-])O)cc1	mol28928	N#Cc1ccc(P(=O)(O)O)cc1
6.79	AttenGpKa training set	-1	-2	[NH+]#Cc1ccc(P(=O)([O-])[O-])cc1,N#Cc1ccc(P(=O)([O-])O)cc1	N#Cc1ccc(P(=O)([O-])[O-])cc1	mol28928	N#Cc1ccc(P(=O)(O)O)cc1
2.0	AttenGpKa training set	0	-1	O=P(O)(O)/C=C/c1ccccc1	O=P([O-])(O)/C=C/c1ccccc1	mol28929	O=P(O)(O)/C=C/c1ccccc1
7.1	AttenGpKa training set	-1	-2	O=P([O-])(O)/C=C/c1ccccc1	O=P([O-])([O-])/C=C/c1ccccc1	mol28929	O=P(O)(O)/C=C/c1ccccc1
5.6	AttenGpKa training set	-1	-2	[NH3+][C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)(O)O)C(=O)[O-],N[C@H](COP(=O)([O-])O)C(=O)O,[NH3+][C@H](COP(=O)([O-])O)C(=O)[O-]	N[C@H](COP(=O)([O-])[O-])C(=O)O,N[C@H](COP(=O)([O-])O)C(=O)[O-],[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	mol28930	N[C@H](COP(=O)(O)O)C(=O)O
2.7	AttenGpKa training set	0	-1	C[P@@](=O)(O)NCc1ccccc1	C[P@@](=O)([O-])NCc1ccccc1,C[P@@](=O)(O)[N-]Cc1ccccc1,[CH2-][P@@](=O)(O)NCc1ccccc1	mol28931	CP(=O)(O)NCc1ccccc1
1.42	AttenGpKa training set	0	-1	O=C(O)[C@H](O)COP(=O)(O)O	O=C([O-])[C@H](O)COP(=O)(O)O,O=C(O)[C@H]([O-])COP(=O)(O)O,O=C(O)[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)(O)O	mol28932	O=C(O)C(O)COP(=O)(O)O
3.42	AttenGpKa training set	-1	-2	O=C([O-])[C@H](O)COP(=O)(O)O,O=C(O)[C@H]([O-])COP(=O)(O)O,O=C(O)[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)(O)O	O=C([O-])[C-](O)COP(=O)(O)O,O=C(O)[C-]([O-])COP(=O)(O)O,O=C([O-])[C@H](O)COP(=O)([O-])O,O=C(O)[C-](O)COP(=O)([O-])O,O=C(O)[C@H]([O-])COP(=O)([O-])O,O=C(O)[C@H](O)COP(=O)([O-])[O-],O=C([O-])[C@H]([O-])COP(=O)(O)O	mol28932	O=C(O)C(O)COP(=O)(O)O
8.0	AttenGpKa training set	-1	-2	Cc1ccc(C)c(P(=O)([O-])O)c1	Cc1ccc(C)c(P(=O)([O-])[O-])c1	mol28933	Cc1ccc(C)c(P(=O)(O)O)c1
2.1	AttenGpKa training set	0	-1	Cc1ccc(C)c(P(=O)(O)O)c1	Cc1ccc(C)c(P(=O)([O-])O)c1	mol28933	Cc1ccc(C)c(P(=O)(O)O)c1
2.39	AttenGpKa training set	0	-1	Cc1cccc(C)c1P(=O)(O)O	Cc1cccc(C)c1P(=O)([O-])O	mol28934	Cc1cccc(C)c1P(=O)(O)O
8.62	AttenGpKa training set	-1	-2	Cc1cccc(C)c1P(=O)([O-])O	Cc1cccc(C)c1P(=O)([O-])[O-]	mol28934	Cc1cccc(C)c1P(=O)(O)O
2.04	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)cc1C	Cc1ccc(P(=O)([O-])O)cc1C	mol28935	Cc1ccc(P(=O)(O)O)cc1C
7.76	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)cc1C	Cc1ccc(P(=O)([O-])[O-])cc1C	mol28935	Cc1ccc(P(=O)(O)O)cc1C
2.17	AttenGpKa training set	0	-1	Cc1ccc(P(=O)(O)O)c(C)c1	Cc1ccc(P(=O)([O-])O)c(C)c1	mol28936	Cc1ccc(P(=O)(O)O)c(C)c1
8.07	AttenGpKa training set	-1	-2	Cc1ccc(P(=O)([O-])O)c(C)c1	Cc1ccc(P(=O)([O-])[O-])c(C)c1	mol28936	Cc1ccc(P(=O)(O)O)c(C)c1
8.07	AttenGpKa training set	-1	-2	Cc1cccc(P(=O)([O-])O)c1C	Cc1cccc(P(=O)([O-])[O-])c1C	mol28937	Cc1cccc(P(=O)(O)O)c1C
2.17	AttenGpKa training set	0	-1	Cc1cccc(P(=O)(O)O)c1C	Cc1cccc(P(=O)([O-])O)c1C	mol28937	Cc1cccc(P(=O)(O)O)c1C
7.73	AttenGpKa training set	-1	-2	Cc1cc(C)cc(P(=O)([O-])O)c1	Cc1cc(C)cc(P(=O)([O-])[O-])c1	mol28938	Cc1cc(C)cc(P(=O)(O)O)c1
2.01	AttenGpKa training set	0	-1	Cc1cc(C)cc(P(=O)(O)O)c1	Cc1cc(C)cc(P(=O)([O-])O)c1	mol28938	Cc1cc(C)cc(P(=O)(O)O)c1
8.09	AttenGpKa training set	-1	-2	CCc1ccccc1P(=O)([O-])O	CCc1ccccc1P(=O)([O-])[O-]	mol28939	CCc1ccccc1P(=O)(O)O
2.11	AttenGpKa training set	0	-1	CCc1ccccc1P(=O)(O)O	CCc1ccccc1P(=O)([O-])O	mol28939	CCc1ccccc1P(=O)(O)O
7.65	AttenGpKa training set	-1	-2	CCc1ccc(P(=O)([O-])O)cc1	CCc1ccc(P(=O)([O-])[O-])cc1	mol28940	CCc1ccc(P(=O)(O)O)cc1
1.99	AttenGpKa training set	0	-1	CCc1ccc(P(=O)(O)O)cc1	CCc1ccc(P(=O)([O-])O)cc1	mol28940	CCc1ccc(P(=O)(O)O)cc1
6.41	AttenGpKa training set	-1	-2	""	""	mol28944	OP(O)(=S)Cc1ccccc1
7.42	AttenGpKa training set	-1	-2	COc1cccc(P(=O)([O-])O)c1	COc1cccc(P(=O)([O-])[O-])c1	mol28946	COc1cccc(P(=O)(O)O)c1
1.74	AttenGpKa training set	0	-1	COc1cccc(P(=O)(O)O)c1	COc1cccc(P(=O)([O-])O)c1	mol28946	COc1cccc(P(=O)(O)O)c1
2.13	AttenGpKa training set	0	-1	O=P(O)(O)Cc1ccccc1O	O=P(O)(O)Cc1ccccc1[O-],O=P([O-])(O)Cc1ccccc1O,O=P(O)(O)[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
6.45	AttenGpKa training set	-1	-2	O=P(O)(O)Cc1ccccc1[O-],O=P([O-])(O)Cc1ccccc1O,O=P(O)(O)[CH-]c1ccccc1O	O=P(O)(O)[CH-]c1ccccc1[O-],O=P([O-])(O)Cc1ccccc1[O-],O=P([O-])([O-])Cc1ccccc1O,O=P([O-])(O)[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
11.17	AttenGpKa training set	-2	-3	O=P(O)(O)[CH-]c1ccccc1[O-],O=P([O-])(O)Cc1ccccc1[O-],O=P([O-])([O-])Cc1ccccc1O,O=P([O-])(O)[CH-]c1ccccc1O	O=P([O-])([O-])Cc1ccccc1[O-],O=P([O-])(O)[CH-]c1ccccc1[O-],O=P([O-])([O-])[CH-]c1ccccc1O	mol28949	O=P(O)(O)Cc1ccccc1O
1.89	AttenGpKa training set	0	-1	O=P(O)(O)Cc1ccc(O)cc1	O=P(O)(O)[CH-]c1ccc(O)cc1,O=P([O-])(O)Cc1ccc(O)cc1,O=P(O)(O)Cc1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
7.2	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]c1ccc(O)cc1,O=P([O-])(O)Cc1ccc(O)cc1,O=P(O)(O)Cc1ccc([O-])cc1	O=P([O-])(O)Cc1ccc([O-])cc1,O=P([O-])([O-])Cc1ccc(O)cc1,O=P([O-])(O)[CH-]c1ccc(O)cc1,O=P(O)(O)[CH-]c1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
9.3	AttenGpKa training set	-2	-3	O=P([O-])(O)Cc1ccc([O-])cc1,O=P([O-])([O-])Cc1ccc(O)cc1,O=P([O-])(O)[CH-]c1ccc(O)cc1,O=P(O)(O)[CH-]c1ccc([O-])cc1	O=P([O-])(O)[CH-]c1ccc([O-])cc1,O=P([O-])([O-])[CH-]c1ccc(O)cc1,O=P([O-])([O-])Cc1ccc([O-])cc1	mol28950	O=P(O)(O)Cc1ccc(O)cc1
2.29	AttenGpKa training set	0	-1	CC[P@@](=O)(O)OC1CCCCC1	CC[P@@](=O)([O-])OC1CCCCC1,C[CH-][P@@](=O)(O)OC1CCCCC1	mol28957	CCP(=O)(O)OC1CCCCC1
1.11	AttenGpKa training set	1	0	C[N+](C)(C)CCOCP(=O)(O)O	C[N+](C)(C)CCOCP(=O)([O-])O,C[N+](C)(C)CCO[CH-]P(=O)(O)O	mol28958	C[N+](C)(C)CCOCP(=O)(O)O
6.57	AttenGpKa training set	0	-1	C[N+](C)(C)CCO[CH-]P(=O)(O)O,C[N+](C)(C)CCOC[P@@](=O)([O-])O	C[N+](C)(C)CCOCP(=O)([O-])[O-],C[N+](C)(C)CCO[CH-][P@@](=O)([O-])O	mol28959	C[N+](C)(C)CCOCP(=O)([O-])O
5.9	AttenGpKa training set	-1	-2	C[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)O,C[C@H](OP(=O)(O)O)[C@H](N)C(=O)[O-],C[C@H](OP(=O)([O-])O)[C@H](N)C(=O)O,C[C@H](OP(=O)([O-])O)[C@H]([NH3+])C(=O)[O-]	C[C@H](OP(=O)([O-])[O-])[C@H](N)C(=O)O,C[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-],C[C@H](OP(=O)([O-])O)[C@H](N)C(=O)[O-]	mol28960	CC(OP(=O)(O)O)[C@H](N)C(=O)O
2.9	AttenGpKa training set	1	0	CN(Cc1ccccc1)[P@](C)(O)=[OH+]	CN(Cc1ccccc1)[P@@](C)(=O)O	mol28961	CN(Cc1ccccc1)P(C)(=O)O
8.18	AttenGpKa training set	-1	-2	CC(C)c1ccccc1P(=O)([O-])O	CC(C)c1ccccc1P(=O)([O-])[O-]	mol28962	CC(C)c1ccccc1P(=O)(O)O
2.13	AttenGpKa training set	0	-1	CC(C)c1ccccc1P(=O)(O)O	CC(C)c1ccccc1P(=O)([O-])O	mol28962	CC(C)c1ccccc1P(=O)(O)O
8.82	AttenGpKa training set	-1	-2	Cc1cc(C)c(P(=O)([O-])O)c(C)c1	Cc1cc(C)c(P(=O)([O-])[O-])c(C)c1	mol28963	Cc1cc(C)c(P(=O)(O)O)c(C)c1
2.53	AttenGpKa training set	0	-1	Cc1cc(C)c(P(=O)(O)O)c(C)c1	Cc1cc(C)c(P(=O)([O-])O)c(C)c1	mol28963	Cc1cc(C)c(P(=O)(O)O)c(C)c1
2.86	AttenGpKa training set	0	-1	C[P@@](=O)(S)NCc1ccccc1	[CH2-][P@@](=O)(S)NCc1ccccc1,C[P@@](=O)(S)[N-]Cc1ccccc1	mol28964	CP(=O)(S)NCc1ccccc1
8.42	AttenGpKa training set	-1	-2	CCOc1ccccc1P(=O)([O-])O	CCOc1ccccc1P(=O)([O-])[O-]	mol28970	CCOc1ccccc1P(=O)(O)O
2.32	AttenGpKa training set	0	-1	CCOc1ccccc1P(=O)(O)O	CCOc1ccccc1P(=O)([O-])O	mol28970	CCOc1ccccc1P(=O)(O)O
6.45	AttenGpKa training set	-1	-2	CCc1ccc(OP(=O)([O-])O)cc1	CCc1ccc(OP(=O)([O-])[O-])cc1	mol28971	CCc1ccc(OP(=O)(O)O)cc1
7.64	AttenGpKa training set	-1	-2	O=P([O-])(O)c1cccc2ccccc12	O=P([O-])([O-])c1cccc2ccccc12	mol28979	O=P(O)(O)c1cccc2ccccc12
7.42	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc2ccccc2c1	O=P([O-])([O-])c1ccc2ccccc2c1	mol28980	O=P(O)(O)c1ccc2ccccc2c1
1.5	AttenGpKa training set	1	0	OP(O)(=[OH+])Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1[nH]c2ccccc2[nH+]1	O=P(O)(O)Cc1nc2ccccc2[nH]1,O=P([O-])(O)Cc1[nH]c2ccccc2[nH+]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
5.37	AttenGpKa training set	0	-1	O=P(O)(O)Cc1nc2ccccc2[nH]1,O=P([O-])(O)Cc1[nH]c2ccccc2[nH+]1	O=P(O)(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])([O-])Cc1[nH]c2ccccc2[nH+]1,O=P([O-])(O)Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1nc2ccccc2[n-]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
7.41	AttenGpKa training set	-1	-2	O=P(O)(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])([O-])Cc1[nH]c2ccccc2[nH+]1,O=P([O-])(O)Cc1nc2ccccc2[nH]1,O=P(O)(O)Cc1nc2ccccc2[n-]1	O=P(O)(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[nH]1,O=P([O-])(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])(O)Cc1nc2ccccc2[n-]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
14.65	AttenGpKa training set	-2	-3	O=P(O)(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[nH]1,O=P([O-])(O)[CH-]c1nc2ccccc2[nH]1,O=P([O-])(O)Cc1nc2ccccc2[n-]1	O=P([O-])(O)[CH-]c1nc2ccccc2[n-]1,O=P([O-])([O-])Cc1nc2ccccc2[n-]1,O=P([O-])([O-])[CH-]c1nc2ccccc2[nH]1	mol28981	O=P(O)(O)Cc1nc2ccccc2[nH]1
7.1	AttenGpKa training set	-1	-2	CC(=O)[N-]c1ccc(P(=O)(O)O)cc1,CC(=O)Nc1ccc(P(=O)([O-])O)cc1	CC(=O)Nc1ccc(P(=O)([O-])[O-])cc1,CC(=O)[N-]c1ccc(P(=O)([O-])O)cc1	mol28982	CC(=O)Nc1ccc(P(=O)(O)O)cc1
2.83	AttenGpKa training set	1	0	CN(Cc1ccccc1)[P@](C)(=[OH+])S	CN(Cc1ccccc1)[P@](C)(=O)S	mol28983	CN(Cc1ccccc1)P(C)(=O)S
2.3	AttenGpKa training set	0	-1	COc1ccc(CN[P@](C)(=O)O)cc1	COc1ccc(C[N-][P@](C)(=O)O)cc1,COc1ccc(CN[P@](C)(=O)[O-])cc1,[CH2-][P@@](=O)(O)NCc1ccc(OC)cc1	mol28984	COc1ccc(CNP(C)(=O)O)cc1
3.13	AttenGpKa training set	0	-1	COc1ccc(CN[P@](C)(=O)S)cc1	COc1ccc(C[N-][P@](C)(=O)S)cc1,[CH2-][P@@](=O)(S)NCc1ccc(OC)cc1	mol28995	COc1ccc(CNP(C)(=O)S)cc1
1.94	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1	O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc([O-])c(CP(=O)(O)O)c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
6.03	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc([O-])c(CP(=O)(O)O)c1	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])[O-])c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
9.1	AttenGpKa training set	-2	-3	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])O)c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)(O)O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c(CP(=O)([O-])[O-])c1	O=[N+]([O-])c1ccc([O-])c(CP(=O)([O-])[O-])c1,O=[N+]([O-])c1ccc([O-])c([CH-]P(=O)([O-])O)c1,O=[N+]([O-])c1ccc(O)c([CH-]P(=O)([O-])[O-])c1	mol28997	O=[N+]([O-])c1ccc(O)c(CP(=O)(O)O)c1
7.21	AttenGpKa training set	-1	-2	O=P([O-])(O)c1ccc(-c2ccccc2)cc1	O=P([O-])([O-])c1ccc(-c2ccccc2)cc1	mol28998	O=P(O)(O)c1ccc(-c2ccccc2)cc1
1.14	AttenGpKa training set	1	0	Nc1[nH+]c([NH3+])cc[n+]1CCOP(=O)([O-])[O-],[NH3+]c1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])O)c([NH3+])n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])[nH+]1,Nc1cc[n+](CCOP(=O)([O-])O)c(N)[nH+]1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])O	[NH-]c1nc(N)cc[n+]1CCOP(=O)(O)O,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+]([CH-]COP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)[nH+]1,Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1,[NH-]c1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])[O-]	mol29000	Nc1cc[n+](CCOP(=O)(O)O)c(N)n1
6.62	AttenGpKa training set	0	-1	[NH-]c1nc(N)cc[n+]1CCOP(=O)(O)O,Nc1cc[n+](CCOP(=O)([O-])[O-])c([NH3+])n1,Nc1cc[n+]([CH-]COP(=O)(O)O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1cc[n+](CCOP(=O)(O)O)c(N)n1,Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])[O-],Nc1cc[n+](CCO[P@@](=O)([O-])O)c(N)n1	[NH-]c1cc[n+](CCOP(=O)(O)O)c([NH-])n1,[NH-]c1cc[n+](CCO[P@@](=O)([O-])O)c(N)n1,[NH-]c1nc(N)cc[n+]1CCO[P@@](=O)([O-])O,Nc1cc[n+]([CH-]CO[P@@](=O)([O-])O)c(N)n1,Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)n1,[NH-]c1nc(N)cc[n+]1[CH-]COP(=O)(O)O,[NH-]c1cc[n+]([CH-]COP(=O)(O)O)c(N)n1	mol29001	Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1
9.99	AttenGpKa training set	-1	-2	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-],CCCCN[C-](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccccn1)P(=O)([O-])O	CCCCN[C-](c1ccccn1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
5.17	AttenGpKa training set	0	-1	CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-],CCCCN[C-](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccccn1)P(=O)([O-])O	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
1.69	AttenGpKa training set	1	0	CCCC[NH2+][C@@H](c1ccccn1)P(=O)(O)O,CCCCN[C@@H](c1cccc[nH+]1)P(=O)(O)O,CCCCN[C@@H](c1ccccn1)P(O)(O)=[OH+],CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])O	CCCCN[C@@H](c1cccc[nH+]1)P(=O)([O-])O,CCCCN[C@@H](c1ccccn1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]	mol29011	CCCCNC(c1ccccn1)P(=O)(O)O
9.18	AttenGpKa training set	-1	-2	CCCCN[C-](c1ccncc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-]	CCCCN[C-](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1ccncc1)P(=O)([O-])[O-]	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
5.27	AttenGpKa training set	0	-1	CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])O	CCCCN[C-](c1ccncc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)([O-])O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-]	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
3.79	AttenGpKa training set	1	0	CCCC[NH2+][C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)(O)O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])O,CCCCN[C@@H](c1ccncc1)P(O)(O)=[OH+]	CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])O,CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-],CCCCN[C@@H](c1ccncc1)P(=O)(O)O,CCCCN[C@@H](c1cc[nH+]cc1)P(=O)([O-])O	mol29012	CCCCNC(c1ccncc1)P(=O)(O)O
2.31	AttenGpKa training set	0	-1	COc1ccc(CN[P@@](C)(=S)S)cc1	""	mol29014	COc1ccc(CNP(C)(=S)S)cc1
1.91	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1O	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
5.98	AttenGpKa training set	-1	-2	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1O	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1[O-]	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
9.59	AttenGpKa training set	-2	-3	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)(O)O)c1[O-],Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])O)c1[O-]	Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])[O-])c1O,Cc1cc([N+](=O)[O-])cc(CP(=O)([O-])[O-])c1[O-],Cc1cc([N+](=O)[O-])cc([CH-]P(=O)([O-])O)c1[O-]	mol29015	Cc1cc([N+](=O)[O-])cc(CP(=O)(O)O)c1O
1.82	AttenGpKa training set	0	-1	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1	Cc1cc([CH-]P(=O)(O)O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)(O)O)c([O-])c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
6.61	AttenGpKa training set	-1	-2	Cc1cc([CH-]P(=O)(O)O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)(O)O)c([O-])c([N+](=O)[O-])c1	Cc1cc(CP(=O)([O-])O)c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)(O)O)c([O-])c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
9.04	AttenGpKa training set	-2	-3	Cc1cc(CP(=O)([O-])O)c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c(O)c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)(O)O)c([O-])c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1	Cc1cc([CH-]P(=O)([O-])[O-])c(O)c([N+](=O)[O-])c1,Cc1cc(CP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1,Cc1cc([CH-]P(=O)([O-])O)c([O-])c([N+](=O)[O-])c1	mol29016	Cc1cc(CP(=O)(O)O)c(O)c([N+](=O)[O-])c1
6.38	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(P(=O)([O-])O)c([N+](=O)[O-])c1	O=[N+]([O-])c1ccc(P(=O)([O-])[O-])c([N+](=O)[O-])c1	mol29017	O=[N+]([O-])c1ccc(P(=O)(O)O)c([N+](=O)[O-])c1
4.22	AttenGpKa training set	0	-1	CCCCCCCCCCCCP(=O)(O)O	CCCCCCCCCCCCP(=O)([O-])O,CCCCCCCCCCC[CH-]P(=O)(O)O	mol29020	CCCCCCCCCCCCP(=O)(O)O
9.81	AttenGpKa training set	-1	-2	CCCCCCCCCCCCP(=O)([O-])O,CCCCCCCCCCC[CH-]P(=O)(O)O	CCCCCCCCCCC[CH-]P(=O)([O-])O,CCCCCCCCCCCCP(=O)([O-])[O-]	mol29020	CCCCCCCCCCCCP(=O)(O)O
5.44	AttenGpKa training set	-1	-2	O=P([O-])(O)Oc1ccc(Br)cc1	O=P([O-])([O-])Oc1ccc(Br)cc1	mol29021	O=P(O)(O)Oc1ccc(Br)cc1
2.8	AttenGpKa training set	1	0	N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)O)NP(O)(O)=[OH+],N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
4.5	AttenGpKa training set	1	0	N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)O)NP(O)(O)=[OH+],N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O	N[C@@H](CCCNC(=[NH2+])NP(=O)(O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)(O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
9.6	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)O,N=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O	N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O,[N-]=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,N=C([N-]P(=O)([O-])[O-])NCCC[C@H](N)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])[N-]P(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
11.2	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-],N=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)O,N=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O	N=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)([O-])O,N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-]P(=O)(O)O,[N-]=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])O,N=C([N-]P(=O)([O-])[O-])NCCC[C@H](N)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])[N-]P(=O)(O)O,N=C([N-]CCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,[N-]=C(NCCC[C@H](N)C(=O)O)NP(=O)([O-])[O-],[N-]=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)(O)O,[N-]=C([N-]P(=O)(O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])NP(=O)([O-])O,N=C([N-]P(=O)([O-])O)NCCC[C@H](N)C(=O)[O-]	mol29022	N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O
1.1	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)OP(=O)(O)O,O=P(O)(O)OP(=O)([O-])OP(=O)(O)O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
2.3	AttenGpKa training set	0	-1	O=P(O)(O)OP(=O)(O)OP(=O)(O)O	O=P([O-])(O)OP(=O)(O)OP(=O)(O)O,O=P(O)(O)OP(=O)([O-])OP(=O)(O)O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
6.5	AttenGpKa training set	-3	-4	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])O,O=P([O-])([O-])OP(=O)([O-])OP(=O)(O)O,O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])[O-],O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])O	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
9.24	AttenGpKa training set	-4	-5	O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])[O-],O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])O	O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-]	mol29024	O=P(O)(O)OP(=O)(O)OP(=O)(O)O
5.98	AttenGpKa training set	0	-1	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	mol29025	N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
8.06	AttenGpKa training set	-1	-2	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O	N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1[O-],N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1[O-],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O,N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](COP(=O)(O)O)O[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1[O-]	mol29025	N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
1.22	AttenGpKa training set	1	0	Nc1nc[nH+]c2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)(O)O,[NH3+]c1ncnc2c1ncn2CCOP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(O)(O)=[OH+],[NH3+]c1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])O	Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
4.16	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1[nH+]c[nH+]c2c1ncn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-]	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
6.9	AttenGpKa training set	-1	-2	Nc1nc[nH+]c2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCOP(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCOP(=O)(O)O,Nc1[nH+]cnc2c1ncn2CCOP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCOP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCOP(=O)([O-])[O-]	[NH-]c1ncnc2c1ncn2CCOP(=O)([O-])O,Nc1ncnc2c1ncn2CCOP(=O)([O-])[O-]	mol29026	Nc1ncnc2c1ncn2CCOP(=O)(O)O
7.3	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc([CH-]P(=O)(O)O)cc1)C(=O)O,N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)O	N[C@@H](Cc1ccc([CH-]P(=O)([O-])O)cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc([CH-]P(=O)(O)O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(CP(=O)([O-])O)cc1)C(=O)[O-]	mol29027	N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O
0.84	AttenGpKa training set	0	-1	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO	mol29029	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO
5.67	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO	O=C[C-](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])C[O-],O=C[C-](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H]([O-])CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO,O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H]([O-])CO,O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)(O)O)[C@H](O)C[O-],O=C[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](OP(=O)([O-])O)[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([O-])CO	mol29029	O=C[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)CO
5.8	AttenGpKa training set	0	-1	C/N=C\c1c(COP(=O)(O)O)c[nH+]c(C)c1[O-],C/[NH+]=C\c1c(COP(=O)([O-])O)cnc(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)(O)O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O,C/N=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-]	C/N=C\c1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)(O)O)cnc(C)c1[O-],C/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,C/[NH+]=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-],C/N=C\c1c(COP(=O)([O-])O)cnc(C)c1O	mol29030	C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
11.4	AttenGpKa training set	-2	-3	C/[NH+]=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1O,C/N=C\c1c(COP(=O)([O-])O)cnc(C)c1[O-],C/N=C\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1[O-]	C/N=C\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]	mol29030	C/N=C\c1c(COP(=O)(O)O)cnc(C)c1O
5.8	AttenGpKa training set	1	0	C/[NH+]=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1O,C/N=C/c1c(COP(=[OH+])(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1O	C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	mol29031	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O
11.4	AttenGpKa training set	0	-1	C/N=C/c1c(COP(=O)(OC)OC)c[nH+]c(C)c1[O-],C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O,C/[NH+]=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1[O-]	mol29031	C/N=C/c1c(COP(=O)(OC)OC)cnc(C)c1O
5.9	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)O,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)O	N[C@@H](Cc1ccc(OP(=O)([O-])O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-],N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)O	mol29032	N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
3.53	AttenGpKa training set	0	-1	CCCCCC[C@@H](C)[C@H](Oc1ccccc1)C(=O)O	CCCCCC[C@@H](C)[C-](Oc1ccccc1)C(=O)O,CCCCCC[C@@H](C)[C@H](Oc1ccccc1)C(=O)[O-]	mol29034	CCCCCCC(C)C(Oc1ccccc1)C(=O)O
2.3	AttenGpKa training set	1	0	Cc1ncc(COP(O)(O)=[OH+])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1O	Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
4.27	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1O	Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1ncc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1[O-]	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
6.2	AttenGpKa training set	-1	-2	Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1O,Cc1ncc(COP(=O)(O)O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])O)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
8.695	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1O,Cc1ncc(COP(=O)(O)O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])O)c(C(O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C([O-])[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C([O-])O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C(O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(C([O-])[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C([O-])[O-])c1O	mol29035	Cc1ncc(COP(=O)(O)O)c(C(O)O)c1O
0.48	AttenGpKa training set	0	-1	O=C(O)[C@H](COP(=O)(O)O)OP(=O)(O)O	O=C(O)[C@H](COP(=O)([O-])O)OP(=O)(O)O,O=C(O)[C-](COP(=O)(O)O)OP(=O)(O)O,O=C([O-])[C@H](COP(=O)(O)O)OP(=O)(O)O,O=C(O)[C@H](COP(=O)(O)O)OP(=O)([O-])O	mol29036	O=C(O)C(COP(=O)(O)O)OP(=O)(O)O
7.4	AttenGpKa training set	-4	-5	O=C(O)[C-](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C([O-])[C-](COP(=O)([O-])[O-])OP(=O)(O)O,O=C(O)[C@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C@H](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C(O)[C-](COP(=O)([O-])[O-])OP(=O)([O-])O,O=C([O-])[C-](COP(=O)([O-])O)OP(=O)([O-])O,O=C([O-])[C@H](COP(=O)([O-])[O-])OP(=O)([O-])O,O=C([O-])[C-](COP(=O)(O)O)OP(=O)([O-])[O-]	O=C([O-])[C-](COP(=O)([O-])O)OP(=O)([O-])[O-],O=C(O)[C-](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-],O=C([O-])[C-](COP(=O)([O-])[O-])OP(=O)([O-])O	mol29036	O=C(O)C(COP(=O)(O)O)OP(=O)(O)O
1.98	AttenGpKa training set	1	0	[NH3+]c1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)(O)O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1ncn2CCCCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(O)(O)=[OH+]	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
4.17	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])O,[NH3+]c1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])O,Nc1nc[nH+]c2c1[nH+]cn2CCCCP(=O)([O-])[O-]	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
7.69	AttenGpKa training set	-1	-2	[NH3+]c1ncnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCP(=O)(O)O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCP(=O)([O-])[O-]	Nc1ncnc2c1ncn2CCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCC[CH-]P(=O)(O)O,[NH-]c1ncnc2c1ncn2CCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCC[CH-]P(=O)([O-])O	mol29038	Nc1ncnc2c1ncn2CCCCP(=O)(O)O
1.1	AttenGpKa training set	0	-1	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	mol29039	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
6.31	AttenGpKa training set	-1	-2	O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO	O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C-](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([O-])CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([O-])CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)C[O-],O=C(OP(=O)(O)O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H](O)C[O-],O=C(OP(=O)([O-])O)[C-](O)[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C-]([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([O-])CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](O)CO,O=C(OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(OP(=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]([O-])C[O-]	mol29039	O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
8.04	AttenGpKa training set	-1	-2	O=P(O)(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1,O=P([O-])(O)[C@H](NCc1ccccc1)c1ccncc1	O=P([O-])(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
5.29	AttenGpKa training set	0	-1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	O=P(O)(O)[C-](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1,O=P([O-])(O)[C@H](NCc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
3.71	AttenGpKa training set	1	0	O=P(O)(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1,OP(O)(=[OH+])[C@H](NCc1ccccc1)c1ccncc1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H](NCc1ccccc1)c1ccncc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
8.94	AttenGpKa training set	-1	-2	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P(O)(O)[C-](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C@@H](NCc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C-](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
5.17	AttenGpKa training set	0	-1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P(O)(O)[C-](NCc1ccccc1)c1ccccn1,O=P([O-])(O)[C@@H](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
1.78	AttenGpKa training set	1	0	O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,OP(O)(=[OH+])[C@@H](NCc1ccccc1)c1ccccn1,O=P(O)(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
2.06	AttenGpKa training set	1	0	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCCCP(O)(O)=[OH+],Nc1nc[nH+]c2c1ncn2CCCCCP(=O)(O)O,[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)(O)O,Nc1[nH+]c[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])O	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)(O)O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
4.17	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]c[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1nc[nH+]c2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1[nH+]cnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])O,Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])O,[NH3+]c1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)(O)O	Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCCP(=O)(O)O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
7.75	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCCCP(=O)([O-])O,Nc1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1nc[nH+]c2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1[nH+]cn2CCCCCP(=O)([O-])[O-],[NH3+]c1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],[NH-]c1ncnc2c1ncn2CCCCCP(=O)(O)O	[NH-]c1ncnc2c1ncn2CCCC[CH-]P(=O)(O)O,Nc1ncnc2c1ncn2CCCCCP(=O)([O-])[O-],Nc1ncnc2c1ncn2CCCC[CH-]P(=O)([O-])O,[NH-]c1ncnc2c1ncn2CCCCCP(=O)([O-])O	mol29044	Nc1ncnc2c1ncn2CCCCCP(=O)(O)O
4.58	AttenGpKa training set	0	-1	CCCC[C@@H](CC)C[P@](=O)(O)C[C@@H](CC)CCCC	CCCC[C@@H](CC)C[P@](=O)([O-])C[C@@H](CC)CCCC,CCCC[C@H]([CH-][P@](=O)(O)C[C@@H](CC)CCCC)CC	mol29045	CCCCC(CC)CP(=O)(O)CC(CC)CCCC
3.93	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@](=O)(O)C[C@@H](C)CC(C)(C)C	C[C@H](CC(C)(C)C)C[P@](=O)(O)[CH-][C@@H](C)CC(C)(C)C,C[C@H](CC(C)(C)C)C[P@](=O)([O-])C[C@@H](C)CC(C)(C)C	mol29046	CC(CC(C)(C)C)CP(=O)(O)CC(C)CC(C)(C)C
5.6	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)O,[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)[O-],N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)O	N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)O,N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])O)cc1)C(=O)[O-],[NH3+][C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)[O-]	mol29047	N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
3.0	AttenGpKa training set	2	1	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
5.4	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC[NH3+])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCN)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCN)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
11.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCN)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCN)c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
5.55	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCCN2)c1O,Cc1ncc(COP(=O)(O)O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1ncc(COP(O)(O)=[OH+])c(C2NCCCN2)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2NCCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)(O)O)c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])O)c(C2[NH2+]CCC[NH2+]2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1O,Cc1ncc(COP(=O)([O-])[O-])c(C2[NH2+]CCC[NH2+]2)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(C2NCCCN2)c1O,Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
9.14	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C2NCCCN2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
11.08	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])O)c(C2NCCCN2)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCC[NH2+]2)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1O	Cc1ncc(COP(=O)([O-])[O-])c(C2NCCCN2)c1[O-]	mol29049	Cc1ncc(COP(=O)(O)O)c(C2NCCCN2)c1O
3.52	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@@](O)(=S)C[C@@H](C)CC(C)(C)C	""	mol29050	CC(CC(C)(C)C)CP(O)(=S)CC(C)CC(C)(C)C
3.3	AttenGpKa training set	0	-1	CCCC[C@H](CC)CO[P@@](=O)(O)C[C@@H](CC)CCCC	CCCC[C@H](CC)CO[P@@](=O)([O-])C[C@@H](CC)CCCC,CCCC[C@@H]([CH-][P@](=O)(O)OC[C@@H](CC)CCCC)CC	mol29051	CCCCC(CC)COP(=O)(O)CC(CC)CCCC
3.02	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
5.44	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
6.57	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
11.78	AttenGpKa training set	-3	-4	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
2.74	AttenGpKa training set	-1	-2	O=[P@@]1(O)O[P@](=O)([O-])O[P@@](=O)(O)O[P@](=O)(O)O1	O=[P@@]1([O-])O[P@@](=O)([O-])O[P@@](=O)(O)O[P@@](=O)(O)O1,O=[P@]1([O-])O[P@](=O)(O)O[P@@](=O)([O-])O[P@@](=O)(O)O1	mol29053	O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1
3.16	AttenGpKa training set	0	-1	C[C@H](CC(C)(C)C)C[P@](=S)(S)C[C@@H](C)CC(C)(C)C	""	mol29054	CC(CC(C)(C)C)CP(=S)(S)CC(C)CC(C)(C)C
3.85	AttenGpKa training set	0	-1	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=P([O-])(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	mol29055	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
9.0	AttenGpKa training set	-1	-2	O=P([O-])(O)C(c1ccccc1)(c1ccccc1)c1ccccc1	O=P([O-])([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1	mol29055	O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
6.9	AttenGpKa training set	-1	-2	[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)(O)O)c(F)c1F)C(=O)O,[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)O,N[C@@H](Cc1c(F)c(F)c(CP(=O)(O)O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)O	N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)(O)O)c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)O,[NH3+][C@@H](Cc1c(F)c(F)c(CP(=O)([O-])[O-])c(F)c1F)C(=O)[O-],N[C@@H](Cc1c(F)c(F)c([CH-]P(=O)([O-])O)c(F)c1F)C(=O)O	mol29058	N[C@@H](Cc1c(F)c(F)c(CP(=O)(O)O)c(F)c1F)C(=O)O
1.52	AttenGpKa training set	0	-1	O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O	O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O	mol29059	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
6.31	AttenGpKa training set	-2	-3	O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O	O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P(O)(O)OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])([O-])OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@]([O-])(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)([O-])O)[C@@H](O)[C@@H]1O,O=P([O-])([O-])OC[C@]1(O)O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H]([O-])[C@@H]1[O-],O=P([O-])(O)OC[C@@H]1O[C@@](O)(COP(=O)([O-])O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1[O-],O=P([O-])(O)OC[C@]1([O-])O[C@@H](COP(=O)(O)O)[C@@H]([O-])[C@@H]1O,O=P([O-])([O-])OC[C@@H]1O[C@@]([O-])(COP(=O)(O)O)[C@@H](O)[C@@H]1O	mol29059	O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
5.49	AttenGpKa training set	0	-1	CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)(O)C(C)C	CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)(O)[C-](C)C,CCCCCC[C@@H](CC[C@H](CC)CCCC)O[P@](=O)([O-])C(C)C	mol29061	CCCCCCC(CCC(CC)CCCC)OP(=O)(O)C(C)C
4.0	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(O)(O)=[OH+])c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(O)=[OH+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-]	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
6.4	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)O)c1[O-]	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
11.4	AttenGpKa training set	-3	-4	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-]	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
1.05	AttenGpKa training set	0	-1	COC(=O)c1ccccc1O[P@](=O)(O)O[P@](=O)(O)Oc1ccccc1C(=O)OC	COC(=O)c1ccccc1O[P@](=O)([O-])O[P@](=O)(O)Oc1ccccc1C(=O)OC	mol29065	COC(=O)c1ccccc1OP(=O)(O)OP(=O)(O)Oc1ccccc1C(=O)OC
1.1	AttenGpKa training set	0	-1	COC(=O)c1ccc(O[P@@](=O)(O)O[P@](=O)(O)Oc2ccc(C(=O)OC)cc2)cc1	COC(=O)c1ccc(O[P@@](=O)([O-])O[P@](=O)(O)Oc2ccc(C(=O)OC)cc2)cc1	mol29066	COC(=O)c1ccc(OP(=O)(O)OP(=O)(O)Oc2ccc(C(=O)OC)cc2)cc1
1.75	AttenGpKa training set	3	2	CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O	CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@](O)(=[OH+])[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+],CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O	mol29067	CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O
1.93	AttenGpKa training set	3	2	CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+]	CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+],CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=[OH+])[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O,CC(C)C[C@H](C[P@](=O)(O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+],CC(C)C[C@H](C[P@@](O)(=[OH+])[C@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	mol29068	CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O
1.8	AttenGpKa training set	1	0	CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)([O-])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C	mol29072	CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C
1.84	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C	mol29073	CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
4.5	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
7.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
11.4	AttenGpKa training set	-4	-5	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-],Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])c1[O-]	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])c[nH+]c(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/[NH+]=C/c2c(COP(=O)([O-])[O-])cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])O)cnc(C)c2[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC/N=C/c2c(COP(=O)([O-])[O-])cnc(C)c2O)c1[O-]	mol29074	Cc1ncc(COP(=O)(O)O)c(/C=N/CCC/N=C/c2c(COP(=O)(O)O)cnc(C)c2O)c1O
1.73	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C	CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C	mol29076	CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
1.76	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(O)=[OH+])C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C	mol29078	CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C
1.0	AttenGpKa training set	2	1	O=[P@](O)(C[NH+](CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@@](O)(=[OH+])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CC[NH+](C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@](O)(=[OH+])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@@](O)(=[OH+])c1ccccc1)c1ccccc1	O=[P@](O)(CN(CC[NH+](C[P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@](O)(=[OH+])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
2.5	AttenGpKa training set	-1	-2	O=[P@](O)(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
3.97	AttenGpKa training set	-2	-3	O=[P@]([O-])(C[NH+](CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CC[NH+](C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	O=[P@]([O-])(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
8.24	AttenGpKa training set	-3	-4	O=[P@]([O-])(C[NH+](CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1	O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)(O)c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@]([O-])([CH-]N(CCN([CH-][P@@](=O)([O-])c1ccccc1)C[P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)([O-])c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN(C[P@@](=O)([O-])c1ccccc1)C[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@](O)([CH-]N([CH-][P@](=O)(O)c1ccccc1)CCN([CH-][P@@](=O)(O)c1ccccc1)C[P@@](=O)([O-])c1ccccc1)c1ccccc1,O=[P@]([O-])(CN(CCN([CH-][P@@](=O)([O-])c1ccccc1)[CH-][P@@](=O)(O)c1ccccc1)C[P@](=O)(O)c1ccccc1)c1ccccc1	mol29081	O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1
5.9	AttenGpKa training set	0	-1	NC(=O)O	[NH-]C(=O)O,NC(=O)[O-]	mol29296	NC(=O)O
3.2	AttenGpKa training set	1	0	OC(=[OH+])C1CNC1,O=C(O)C1C[NH2+]C1	O=C(O)C1CNC1,O=C([O-])C1C[NH2+]C1	mol29297	O=C(O)C1CNC1
10.3	AttenGpKa training set	0	-1	O=C(O)C1CNC1,O=C([O-])C1C[NH2+]C1	O=C([O-])C1CNC1	mol29297	O=C(O)C1CNC1
2.73	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CC1,NC1(C(O)=[OH+])CC1	NC1(C(=O)O)CC1,[NH3+]C1(C(=O)[O-])CC1	mol29298	NC1(C(=O)O)CC1
8.45	AttenGpKa training set	0	-1	NC1(C(=O)O)CC1,[NH3+]C1(C(=O)[O-])CC1	NC1(C(=O)[O-])CC1	mol29298	NC1(C(=O)O)CC1
9.8	AttenGpKa training set	0	-1	[NH3+][C@@H](CF)C(=O)[O-],N[C@@H](CF)C(=O)O	N[C@@H](CF)C(=O)[O-]	mol29299	N[C@@H](CF)C(=O)O
2.4	AttenGpKa training set	1	0	[NH3+][C@@H](CF)C(=O)O,N[C@@H](CF)C(O)=[OH+]	[NH3+][C@@H](CF)C(=O)[O-],N[C@@H](CF)C(=O)O	mol29299	N[C@@H](CF)C(=O)O
7.3	AttenGpKa training set	0	-1	CC(C)=[NH+]CC(=O)[O-],CC(C)=NCC(=O)O	CC(C)=NCC(=O)[O-]	mol29300	CC(C)=NCC(=O)O
1.85	AttenGpKa training set	2	1	CCC(N)([NH3+])C(O)=[OH+],CCC([NH3+])([NH3+])C(=O)O	CCC(N)(N)C(O)=[OH+],CCC(N)([NH3+])C(=O)O,CCC([NH3+])([NH3+])C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
8.24	AttenGpKa training set	0	-1	CCC(N)([NH3+])C(=O)[O-],CCC(N)(N)C(=O)O	CCC(N)(N)C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
10.44	AttenGpKa training set	0	-1	CCC(N)([NH3+])C(=O)[O-],CCC(N)(N)C(=O)O	CCC(N)(N)C(=O)[O-]	mol29303	CCC(N)(N)C(=O)O
8.4	AttenGpKa training set	0	-1	[NH3+][C@H](C(=O)[O-])C(F)F,N[C@H](C(=O)O)C(F)F	N[C@H](C(=O)[O-])C(F)F	mol29305	NC(C(=O)O)C(F)F
1.5	AttenGpKa training set	1	0	[NH3+][C@H](C(=O)O)C(F)F,N[C@H](C(O)=[OH+])C(F)F	[NH3+][C@H](C(=O)[O-])C(F)F,N[C@H](C(=O)O)C(F)F	mol29305	NC(C(=O)O)C(F)F
7.7	AttenGpKa training set	0	-1	NC(=O)CNCC(=O)O,NC(=O)C[NH2+]CC(=O)[O-]	[NH-]C(=O)CNCC(=O)O,NC(=O)CNCC(=O)[O-]	mol29308	NC(=O)CNCC(=O)O
7.15	AttenGpKa training set	1	0	CCOC(=O)[C@@H]([NH3+])CO,CCOC(=[OH+])[C@@H](N)CO,CCOC(=O)[C@@H](N)C[OH2+]	CCOC(=O)[C@@H](N)CO	mol29311	CCOC(=O)[C@@H](N)CO
9.1	AttenGpKa training set	0	-1	CC[C@@H](O)[C@@H](N)C(=O)O,CC[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	CC[C@@H]([O-])[C@@H](N)C(=O)O,CC[C@@H](O)[C@@H](N)C(=O)[O-]	mol29312	CCC(O)C(N)C(=O)O
3.24	AttenGpKa training set	0	-1	C=C[C@H](NC(C)=O)C(=O)O	C=C[C@H](NC(C)=O)C(=O)[O-],C=C[C@H]([N-]C(C)=O)C(=O)O	mol29316	C=CC(NC(C)=O)C(=O)O
7.02	AttenGpKa training set	1	0	CN[C@@H](CC(N)=O)C(N)=[OH+],C[NH2+][C@@H](CC(N)=O)C(N)=O,CN[C@@H](CC(N)=[OH+])C(N)=O	CN[C@@H](CC(N)=O)C(N)=O	mol29317	CNC(CC(N)=O)C(N)=O
3.04	AttenGpKa training set	1	0	CN[C@H](CC(O)=[OH+])C(N)=O,C[NH2+][C@H](CC(=O)O)C(N)=O,CN[C@H](CC(=O)O)C(N)=[OH+]	C[NH2+][C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C(N)=O	mol29318	CNC(CC(=O)O)C(N)=O
8.07	AttenGpKa training set	0	-1	C[NH2+][C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C(N)=O	CN[C@H](CC(=O)[O-])C(N)=O,CN[C@H](CC(=O)O)C([NH-])=O	mol29318	CNC(CC(=O)O)C(N)=O
1.9	AttenGpKa training set	2	1	CN[C@@H](CC(N)=[OH+])C(O)=[OH+],C[NH2+][C@@H](CC(N)=[OH+])C(=O)O,C[NH2+][C@@H](CC(N)=O)C(O)=[OH+]	C[NH2+][C@@H](CC(N)=O)C(=O)O,CN[C@@H](CC(N)=O)C(O)=[OH+],CN[C@@H](CC(N)=[OH+])C(=O)O	mol29320	CNC(CC(N)=O)C(=O)O
9.01	AttenGpKa training set	0	-1	C[NH2+][C@@H](CC(N)=O)C(=O)[O-],CN[C@@H](CC(N)=O)C(=O)O	CN[C@@H](CC([NH-])=O)C(=O)O,CN[C@@H](CC(N)=O)C(=O)[O-]	mol29320	CNC(CC(N)=O)C(=O)O
6.18	AttenGpKa training set	0	-1	C[C@H]1[NH2+][C@H](C(=O)[O-])CS1,C[C@H]1N[C@H](C(=O)O)CS1	C[C@H]1N[C@H](C(=O)[O-])CS1	mol29321	CC1NC(C(=O)O)CS1
9.05	AttenGpKa training set	0	-1	C=C(F)C[C@@](C)([NH3+])C(=O)[O-],C=C(F)C[C@@](C)(N)C(=O)O	C=C(F)C[C@@](C)(N)C(=O)[O-]	mol29323	C=C(F)CC(C)(N)C(=O)O
1.88	AttenGpKa training set	1	0	C=C(F)C[C@@](C)(N)C(O)=[OH+],C=C(F)C[C@@](C)([NH3+])C(=O)O	C=C(F)C[C@@](C)([NH3+])C(=O)[O-],C=C(F)C[C@@](C)(N)C(=O)O	mol29323	C=C(F)CC(C)(N)C(=O)O
1.61	AttenGpKa training set	1	0	[NH3+][C@@H](C(=O)O)c1ccccc1,N[C@@H](C(O)=[OH+])c1ccccc1	[NH3+][C@@H](C(=O)[O-])c1ccccc1,N[C@@H](C(=O)O)c1ccccc1	mol29324	NC(C(=O)O)c1ccccc1
9.14	AttenGpKa training set	0	-1	[NH3+][C@@H](C(=O)[O-])c1ccccc1,N[C@@H](C(=O)O)c1ccccc1	N[C@@H](C(=O)[O-])c1ccccc1,N[C-](C(=O)O)c1ccccc1	mol29324	NC(C(=O)O)c1ccccc1
3.58	AttenGpKa training set	1	0	O=C(O)CC[NH+]1CCCCC1,OC(=[OH+])CCN1CCCCC1	O=C([O-])CC[NH+]1CCCCC1,O=C(O)CCN1CCCCC1	mol29325	O=C(O)CCN1CCCCC1
9.92	AttenGpKa training set	0	-1	O=C([O-])CC[NH+]1CCCCC1,O=C(O)CCN1CCCCC1	O=C([O-])CCN1CCCCC1	mol29325	O=C(O)CCN1CCCCC1
3.48	AttenGpKa training set	1	0	NC(=O)N1CCC[C@H]1C(O)=[OH+],NC(=[OH+])N1CCC[C@H]1C(=O)O	NC(=O)N1CCC[C@H]1C(=O)O	mol29326	NC(=O)N1CCCC1C(=O)O
3.84	AttenGpKa training set	0	-1	C=C[C@H](NC(C)=S)C(=O)O,C=C[C@H](NC(C)=[SH+])C(=O)[O-]	C=C[C@H]([N-]C(C)=S)C(=O)O,C=C[C@H](NC(C)=S)C(=O)[O-]	mol29327	C=CC(NC(C)=S)C(=O)O
6.98	AttenGpKa training set	2	1	COC(=[OH+])[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H]([NH3+])CCCCN,COC(=O)[C@H]([NH3+])CCCC[NH3+]	COC(=O)[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H](N)CCCCN,COC(=O)[C@H]([NH3+])CCCCN	mol29329	COC(=O)C(N)CCCCN
9.99	AttenGpKa training set	1	0	COC(=O)[C@H](N)CCCC[NH3+],COC(=[OH+])[C@H](N)CCCCN,COC(=O)[C@H]([NH3+])CCCCN	COC(=O)[C@H](N)CCCCN	mol29329	COC(=O)C(N)CCCCN
5.86	AttenGpKa training set	0	-1	CC1(C)N[C@@H](C(=O)O)CS1,CC1(C)[NH2+][C@@H](C(=O)[O-])CS1	CC1(C)N[C@@H](C(=O)[O-])CS1	mol29331	CC1(C)NC(C(=O)O)CS1
2.13	AttenGpKa training set	2	1	NC[C@H]([OH2+])CC[C@H]([NH3+])C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(O)=[OH+],N[C@@H](CC[C@@H]([OH2+])C[NH3+])C(=O)O,[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(O)=[OH+]	[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-],NC[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H](N)C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
8.62	AttenGpKa training set	1	0	[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-],NC[C@H](O)CC[C@H]([NH3+])C(=O)O,NC[C@H](O)CC[C@H](N)C(O)=[OH+],NC[C@H]([OH2+])CC[C@H](N)C(=O)O,N[C@@H](CC[C@@H](O)C[NH3+])C(=O)O	N[C@@H](CC[C@@H](O)C[NH3+])C(=O)[O-],NC[C@H](O)CC[C@H](N)C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-]	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
9.67	AttenGpKa training set	0	-1	N[C@@H](CC[C@@H](O)C[NH3+])C(=O)[O-],NC[C@H](O)CC[C@H](N)C(=O)O,NC[C@H](O)CC[C@H]([NH3+])C(=O)[O-]	NC[C@H](O)CC[C@H](N)C(=O)[O-],NC[C@H]([O-])CC[C@H](N)C(=O)O	mol29332	NC[C@H](O)CC[C@H](N)C(=O)O
5.1	AttenGpKa training set	0	-1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	O=C([O-])[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1
2.28	AttenGpKa training set	1	0	OC(=[OH+])[C@H]1Cc2ccccc2N1,O=C(O)[C@H]1Cc2ccccc2[NH2+]1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1
8.6	AttenGpKa training set	0	-1	C[N+](C)(C)[C@@H](CS)C(=O)[O-],C[N+](C)(C)[C@@H](C[S-])C(=O)O	C[N+](C)(C)[C@@H](C[S-])C(=O)[O-]	mol29335	C[N+](C)(C)[C@@H](CS)C(=O)[O-]
1.69	AttenGpKa training set	2	1	Cn1c[nH+]c(C[C@H](N)C(O)=[OH+])c1,Cn1cnc(C[C@H]([NH3+])C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)O)c1	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
6.48	AttenGpKa training set	1	0	Cn1cnc(C[C@H](N)C(O)=[OH+])c1,Cn1c[nH+]c(C[C@H](N)C(=O)O)c1,Cn1c[nH+]c(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)O)c1	Cn1c[nH+]c(C[C@H](N)C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H](N)C(=O)O)c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
8.85	AttenGpKa training set	0	-1	Cn1c[nH+]c(C[C@H](N)C(=O)[O-])c1,Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1,Cn1cnc(C[C@H](N)C(=O)O)c1	Cn1cnc(C[C@H](N)C(=O)[O-])c1	mol29336	Cn1cnc(C[C@H](N)C(=O)O)c1
8.55	AttenGpKa training set	0	-1	""	""	mol29337	[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
7.18	AttenGpKa training set	2	1	CCOC(=[OH+])[C@H](N)CCCC[NH3+],CCOC(=[OH+])[C@H]([NH3+])CCCCN,CCOC(=O)[C@H]([NH3+])CCCC[NH3+]	CCOC(=[OH+])[C@H](N)CCCCN,CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	mol29338	CCOC(=O)C(N)CCCCN
10.32	AttenGpKa training set	1	0	CCOC(=[OH+])[C@H](N)CCCCN,CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	CCOC(=O)[C@H](N)CCCCN	mol29338	CCOC(=O)C(N)CCCCN
5.73	AttenGpKa training set	0	-1	CC[C@@]1(C)[NH2+][C@@H](C(=O)[O-])CS1,CC[C@@]1(C)N[C@@H](C(=O)O)CS1	CC[C@@]1(C)N[C@@H](C(=O)[O-])CS1	mol29339	CCC1(C)NC(C(=O)O)CS1
5.87	AttenGpKa training set	-1	-2	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)[O-])CS1,O=C([O-])[C@@H]1N[C@@H](C(=O)O)CS1	O=C([O-])[C@@H]1N[C@@H](C(=O)[O-])CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1
2.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)O)CS1,O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)O)CS1	O=C([O-])[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1,O=C(O)[C@@H]1N[C@@H](C(=O)[O-])CS1,O=C([O-])[C@@H]1N[C@@H](C(=O)O)CS1	mol29341	O=C(O)C1CSC(C(=O)O)N1
2.33	AttenGpKa training set	1	0	N[C@@H](Cc1cccc(O)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cccc(O)c1)C(=O)O	[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)O,[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-],N[C@@H](Cc1cccc(O)c1)C(=O)O	mol29344	NC(Cc1cccc(O)c1)C(=O)O
8.94	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)O,[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-],N[C@@H](Cc1cccc(O)c1)C(=O)O	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-],N[C@@H](Cc1cccc([O-])c1)C(=O)O	mol29344	NC(Cc1cccc(O)c1)C(=O)O
10.21	AttenGpKa training set	-1	-2	N[C@@H](Cc1cccc(O)c1)C(=O)[O-],[NH3+][C@@H](Cc1cccc([O-])c1)C(=O)[O-],N[C@@H](Cc1cccc([O-])c1)C(=O)O	N[C@@H](Cc1cccc([O-])c1)C(=O)[O-]	mol29344	NC(Cc1cccc(O)c1)C(=O)O
6.1	AttenGpKa training set	0	-1	CC(C)C[C@H]1N[C@@H](C(=O)O)CS1,CC(C)C[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CC(C)C[C@H]1N[C@@H](C(=O)[O-])CS1	mol29345	CC(C)CC1NC(C(=O)O)CS1
6.09	AttenGpKa training set	0	-1	CCCC[C@H]1N[C@@H](C(=O)O)CS1,CCCC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	CCCC[C@H]1N[C@@H](C(=O)[O-])CS1	mol29346	CCCCC1NC(C(=O)O)CS1
5.25	AttenGpKa training set	1	0	C[C@H](/[NH+]=C/c1ccncc1O)C(=O)O,C[C@H](/N=C/c1cc[nH+]cc1O)C(=O)O,C[C@H](/[NH+]=C/c1cc[nH+]cc1O)C(=O)[O-],C[C@H](/N=C/c1ccncc1O)C(O)=[OH+],C[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)O	C[C@H](/N=C/c1cc[nH+]cc1[O-])C(=O)O,C[C@H](/[NH+]=C/c1ccncc1O)C(=O)[O-],C[C@H](/[NH+]=C/c1ccncc1[O-])C(=O)O,C[C@H](/N=C/c1ccncc1O)C(=O)O,C[C@H](/N=C/c1cc[nH+]cc1O)C(=O)[O-],C[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)[O-]	mol29349	CC(/N=C/c1ccncc1O)C(=O)O
1.95	AttenGpKa training set	2	1	N[C@@H](Cc1ccc(O)c([NH3+])c1)C(O)=[OH+],[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(O)=[OH+])ccc1O	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)O,Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-],Nc1cc(C[C@H](N)C(O)=[OH+])ccc1O	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
4.48	AttenGpKa training set	1	0	[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)O,Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-],Nc1cc(C[C@H](N)C(O)=[OH+])ccc1O	N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)O,Nc1cc(C[C@H](N)C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
9.09	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)O,Nc1cc(C[C@H](N)C(=O)O)ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O,[NH3+]c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc(O)c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H]([NH3+])C(=O)O)ccc1[O-]	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H](N)C(=O)O)ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
10.19	AttenGpKa training set	-1	-2	Nc1cc(C[C@H](N)C(=O)[O-])ccc1O,Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1[O-],N[C@@H](Cc1ccc([O-])c([NH3+])c1)C(=O)[O-],Nc1cc(C[C@H](N)C(=O)O)ccc1[O-]	Nc1cc(C[C@H](N)C(=O)[O-])ccc1[O-]	mol29350	Nc1cc(C[C@H](N)C(=O)O)ccc1O
8.94	AttenGpKa training set	0	-1	[NH3+][C@H](Cc1ccccc1CI)C(=O)[O-],N[C@H](Cc1ccccc1CI)C(=O)O	N[C@H](Cc1ccccc1CI)C(=O)[O-]	mol29353	NC(Cc1ccccc1CI)C(=O)O
2.23	AttenGpKa training set	1	0	N[C@H](Cc1ccccc1CI)C(O)=[OH+],[NH3+][C@H](Cc1ccccc1CI)C(=O)O	[NH3+][C@H](Cc1ccccc1CI)C(=O)[O-],N[C@H](Cc1ccccc1CI)C(=O)O	mol29353	NC(Cc1ccccc1CI)C(=O)O
3.46	AttenGpKa training set	0	-1	O=C(O)CC1C(=O)c2ccccc2C1=O	O=C([O-])CC1C(=O)c2ccccc2C1=O,O=C(O)C[C-]1C(=O)c2ccccc2C1=O	mol29354	O=C(O)CC1C(=O)c2ccccc2C1=O
3.56	AttenGpKa training set	0	-1	C=C[C@@H](NC(=O)c1ccccc1)C(=O)O	C=C[C@@H](NC(=O)c1ccccc1)C(=O)[O-],C=C[C@@H]([N-]C(=O)c1ccccc1)C(=O)O	mol29355	C=CC(NC(=O)c1ccccc1)C(=O)O
5.32	AttenGpKa training set	0	-1	O=C(O)[C@H]1CS[C@@H](c2ccccc2)N1,O=C([O-])[C@H]1CS[C@@H](c2ccccc2)[NH2+]1	O=C([O-])[C@H]1CS[C@@H](c2ccccc2)N1	mol29359	O=C(O)C1CSC(c2ccccc2)N1
3.79	AttenGpKa training set	0	-1	O=C(O)CNC(=O)OCc1ccccc1	O=C([O-])CNC(=O)OCc1ccccc1,O=C(O)C[N-]C(=O)OCc1ccccc1	mol29360	O=C(O)CNC(=O)OCc1ccccc1
4.77	AttenGpKa training set	0	-1	COc1ccc(C(=O)NCC(=O)O)cc1	COc1ccc(C(=O)[N-]CC(=O)O)cc1,COc1ccc(C(=O)NCC(=O)[O-])cc1	mol29361	COc1ccc(C(=O)NCC(=O)O)cc1
2.34	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1O,COc1ccc(C[C@@H](N)C(O)=[OH+])cc1O	COc1ccc(C[C@@H](N)C(=O)O)cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1[O-]	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
8.95	AttenGpKa training set	0	-1	COc1ccc(C[C@@H](N)C(=O)O)cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O,COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1[O-]	COc1ccc(C[C@@H](N)C(=O)O)cc1[O-],COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
10.23	AttenGpKa training set	-1	-2	COc1ccc(C[C@@H](N)C(=O)O)cc1[O-],COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1[O-],COc1ccc(C[C@@H](N)C(=O)[O-])cc1O	COc1ccc(C[C@@H](N)C(=O)[O-])cc1[O-]	mol29362	COc1ccc(CC(N)C(=O)O)cc1O
2.24	AttenGpKa training set	1	0	COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1O,COc1cc(C[C@@H](N)C(O)=[OH+])ccc1O	COc1cc(C[C@@H](N)C(=O)O)ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1[O-]	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
8.89	AttenGpKa training set	0	-1	COc1cc(C[C@@H](N)C(=O)O)ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1O,COc1cc(C[C@@H]([NH3+])C(=O)O)ccc1[O-]	COc1cc(C[C@@H](N)C(=O)O)ccc1[O-],COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
10.25	AttenGpKa training set	-1	-2	COc1cc(C[C@@H](N)C(=O)O)ccc1[O-],COc1cc(C[C@@H]([NH3+])C(=O)[O-])ccc1[O-],COc1cc(C[C@@H](N)C(=O)[O-])ccc1O	COc1cc(C[C@@H](N)C(=O)[O-])ccc1[O-]	mol29364	COc1cc(CC(N)C(=O)O)ccc1O
5.95	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)[NH2+]1,O=C(O)[C@@H]1CS[C@H](C2CCCCC2)N1	O=C([O-])[C@@H]1CS[C@H](C2CCCCC2)N1	mol29365	O=C(O)C1CSC(C2CCCCC2)N1
5.5	AttenGpKa training set	0	-1	Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1,Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1	Cc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29367	Cc1ccc(C2NC(C(=O)O)CS2)cc1
2.65	AttenGpKa training set	1	0	[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=[OH+]	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
7.27	AttenGpKa training set	0	-1	N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](CS)C(=O)O,[NH3+][C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](C[S-])C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](CS)C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(O)=[OH+],[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O,[NH3+][C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-]	[NH3+][C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(O)=[OH+],N[C@@H](C[S-])C(=[OH+])N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)O,[NH3+][C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
9.35	AttenGpKa training set	-2	-3	N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)O	N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](C[S-])C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
10.85	AttenGpKa training set	-2	-3	N[C@@H](CS)C(=O)N[C@@H](C[S-])C(=O)[O-],[NH3+][C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)O,N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)O,N[C@@H](C[S-])C(=O)N[C@@H](CS)C(=O)[O-],N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)O	N[C@@H](CS)C(=O)[N-][C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](CS)C(=O)[O-],N[C@@H](C[S-])C(=O)N[C@@H](C[S-])C(=O)[O-],N[C@@H](C[S-])C(=O)[N-][C@@H](C[S-])C(=O)O	mol29368	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
3.5	AttenGpKa training set	0	-1	O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1	O=C(O)C[N-]C(=O)c1ccc([N+](=O)[O-])cc1,O=C([O-])CNC(=O)c1ccc([N+](=O)[O-])cc1	mol29369	O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
1.475	AttenGpKa training set	1	0	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[N+](C)(C)[C@@H](Cc1ccc([O-])cc1)C(=O)O	mol29370	C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)O
5.67	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2ccccc2[O-])[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)N1,O=C(O)[C@@H]1CS[C@@H](c2ccccc2[O-])N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2[O-])[NH2+]1	mol29372	O=C(O)C1CSC(c2ccccc2O)N1
5.51	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1,O=C(O)[C@@H]1CS[C@@H](c2ccc([O-])cc2)[NH2+]1,O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([O-])cc2)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2ccc([O-])cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)N1	mol29373	O=C(O)C1CSC(c2ccc(O)cc2)N1
2.48	AttenGpKa training set	1	0	COc1ccc(C[C@@H]([NH3+])C(=O)O)cc1OC,COc1ccc(C[C@@H](N)C(O)=[OH+])cc1OC	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC,COc1ccc(C[C@@H](N)C(=O)O)cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC
9.13	AttenGpKa training set	0	-1	COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1OC,COc1ccc(C[C@@H](N)C(=O)O)cc1OC	COc1ccc(C[C@@H](N)C(=O)[O-])cc1OC	mol29374	COc1ccc(CC(N)C(=O)O)cc1OC
5.36	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](/C=C/c2ccccc2)N1,O=C([O-])[C@@H]1CS[C@@H](/C=C/c2ccccc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](/C=C/c2ccccc2)N1	mol29376	O=C(O)C1CSC(/C=C/c2ccccc2)N1
5.8	AttenGpKa training set	0	-1	COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1,COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	COc1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29378	COc1ccc(C2NC(C(=O)O)CS2)cc1
4.96	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccccc2Cl)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccccc2Cl)N1	mol29380	O=C(O)C1CSC(c2ccccc2Cl)N1
5.24	AttenGpKa training set	0	-1	O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)cc2)[NH2+]1,O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1	O=C([O-])[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1	mol29381	O=C(O)C1CSC(c2ccc(Cl)cc2)N1
3.43	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH+](C)CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)N(C)CC(=O)[O-])cc1	mol29382	Cc1ccc(S(=O)(=O)N(C)CC(=O)O)cc1
10.26	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)O)cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)[O-])cc1	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
8.64	AttenGpKa training set	0	-1	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	[NH-]S(=O)(=O)c1ccc(C[C@@H](N)C(=O)O)cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
1.99	AttenGpKa training set	1	0	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)O)cc1,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(O)=[OH+],[NH3+][C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	NS(=O)(=O)c1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1,N[C@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,N[C@H](Cc1ccc(S([NH3+])(=O)=O)cc1)C(=O)[O-]	mol29384	NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O
5.83	AttenGpKa training set	0	-1	C[NH+](C)c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1,CN(C)c1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1,CN(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1	CN(C)c1ccc([C@H]2N[C@H](C(=O)[O-])CS2)cc1	mol29385	CN(C)c1ccc(C2NC(C(=O)O)CS2)cc1
5.01	AttenGpKa training set	0	-1	O=C(O)c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1,O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)O)CS2)cc1,O=C(O)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1	O=C([O-])c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1,O=C(O)c1ccc([C@H]2N[C@@H](C(=O)[O-])CS2)cc1,O=C([O-])c1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1	mol29386	O=C(O)c1ccc(C2NC(C(=O)O)CS2)cc1
4.7	AttenGpKa training set	0	-1	O=C(O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1,O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1	O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1	mol29387	O=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1
5.39	AttenGpKa training set	0	-1	COc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1O,COc1cccc([C@@H]2[NH2+][C@H](C(=O)O)CS2)c1[O-],COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O	COc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1[O-],COc1cccc([C@@H]2N[C@H](C(=O)[O-])CS2)c1O,COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1[O-]	mol29388	COc1cccc(C2NC(C(=O)O)CS2)c1O
1.62	AttenGpKa training set	2	1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(O)=[OH+])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(O)=[OH+],N=C(NCCC[C@H]([NH3+])C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(O)=[OH+])C(=O)O)C(=O)O	N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
2.7	AttenGpKa training set	2	1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(O)=[OH+])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(O)=[OH+])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(O)=[OH+],N=C(NCCC[C@H]([NH3+])C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(O)=[OH+])C(=O)O)C(=O)O	N=C(NCCC[C@H](N)C(O)=[OH+])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(O)=[OH+],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(O)=[OH+])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
4.26	AttenGpKa training set	0	-1	N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)O)C(=O)[O-],[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-]	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
9.58	AttenGpKa training set	-1	-2	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)O)C(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)O,N=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O	N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
12.0	AttenGpKa training set	-2	-3	N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-]	[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)[O-])C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])[N-][C@@H](CC(=O)O)C(=O)O,[N-]=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)[O-],[N-]=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)O,N=C([N-]CCC[C@H](N)C(=O)O)[N-][C@@H](CC(=O)O)C(=O)[O-],[N-]=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)[O-])C(=O)O)NCCC[C@H](N)C(=O)O,N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N=C([N-][C@@H](CC(=O)[O-])C(=O)[O-])NCCC[C@H](N)C(=O)O,[N-]=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)O,[N-]=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,N=C([N-][C@@H](CC(=O)O)C(=O)[O-])NCCC[C@H](N)C(=O)[O-],[N-]=C([N-][C@@H](CC(=O)O)C(=O)O)NCCC[C@H](N)C(=O)[O-],N=C([N-]CCC[C@H](N)C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
6.8	AttenGpKa training set	0	-1	[NH3+][C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,N[C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	N[C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F	mol29391	NC(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
2.3	AttenGpKa training set	1	0	N[C@@H](C(O)=[OH+])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,[NH3+][C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	[NH3+][C@@H](C(=O)[O-])C(F)(F)c1c(F)c(F)c(F)c(F)c1F,N[C@@H](C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F	mol29391	NC(C(=O)O)C(F)(F)c1c(F)c(F)c(F)c(F)c1F
5.54	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1,O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)[NH2+]1,O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)N1,O=C(O)[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])N1,O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2[O-])[NH2+]1	mol29392	O=C(O)C1CSC(c2cc(Br)ccc2O)N1
10.3	AttenGpKa training set	-1	-2	C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)[O-],C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol29393	CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
3.6	AttenGpKa training set	0	-1	C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	C[C@H](Br)C(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)O,C[C@H](Br)C(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)O,C[C@H](Br)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol29393	CC(Br)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
5.17	AttenGpKa training set	0	-1	O=C(O)[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)[NH2+]1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)O)CS3)cc2)N1,O=C([O-])[C@@H]1CS[C@@H](c2ccc([C@H]3N[C@@H](C(=O)[O-])CS3)cc2)[NH2+]1	mol29394	O=C(O)C1CSC(c2ccc(C3NC(C(=O)O)CS3)cc2)N1
1.85	AttenGpKa training set	1	0	CN[C@H](CC(O)=[OH+])C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)O,CN[C@H](CC(=O)O)C(O)=[OH+]	CN[C@H](CC(=O)O)C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	mol29397	CNC(CC(=O)O)C(=O)O
3.54	AttenGpKa training set	0	-1	CN[C@H](CC(=O)O)C(=O)O,C[NH2+][C@H](CC(=O)O)C(=O)[O-],C[NH2+][C@H](CC(=O)[O-])C(=O)O	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-],CN[C@H](CC(=O)O)C(=O)[O-],CN[C@H](CC(=O)[O-])C(=O)O	mol29397	CNC(CC(=O)O)C(=O)O
10.06	AttenGpKa training set	-1	-2	C[NH2+][C@H](CC(=O)[O-])C(=O)[O-],CN[C@H](CC(=O)O)C(=O)[O-],CN[C@H](CC(=O)[O-])C(=O)O	CN[C@H](CC(=O)[O-])C(=O)[O-]	mol29397	CNC(CC(=O)O)C(=O)O
3.49	AttenGpKa training set	1	0	O=C(O)[C@H](CCC(O)=[OH+])NCc1ccccc1,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H](NCc1ccccc1)C(O)=[OH+]	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O,O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O
4.99	AttenGpKa training set	0	-1	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O,O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)O,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	O=C(O)CC[C@H](NCc1ccccc1)C(=O)[O-],O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-],O=C([O-])CC[C@H](NCc1ccccc1)C(=O)O	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O
1.92	AttenGpKa training set	0	-1	O=C(O)C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)O,O=C(O)CN(CCS(=O)(=O)O)CC(=O)O	O=C(O)CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)O)CC(=O)O	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
2.28	AttenGpKa training set	-1	-2	O=C(O)CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])C[NH+](CCS(=O)(=O)O)CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)O)CC(=O)O	O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])CN(CCS(=O)(=O)O)CC(=O)[O-]	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
8.16	AttenGpKa training set	-2	-3	O=C([O-])C[NH+](CCS(=O)(=O)[O-])CC(=O)[O-],O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)O,O=C([O-])CN(CCS(=O)(=O)O)CC(=O)[O-]	O=C([O-])CN(CCS(=O)(=O)[O-])CC(=O)[O-]	mol29408	O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
11.12	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-]	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
7.52	AttenGpKa training set	-3	-4	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-]	O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
4.28	AttenGpKa training set	0	-1	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
3.45	AttenGpKa training set	-1	-2	O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C(O)C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)O	O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)O)C(=O)[O-],O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C(O)C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CCN[C@H](CC(=O)O)C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H]([NH2+]CC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-],O=C([O-])C[C@@H](NCCN[C@H](CC(=O)O)C(=O)[O-])C(=O)O,O=C([O-])C[C@@H](NCCN[C@H](CC(=O)[O-])C(=O)O)C(=O)O,O=C([O-])C[C@@H](NCC[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)O	mol29409	O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
8.35	AttenGpKa training set	1	0	COC(=O)CC[NH+](C)C,COC(=[OH+])CCN(C)C	COC(=O)CCN(C)C	mol29416	COC(=O)CCN(C)C
8.32	AttenGpKa training set	1	0	COC(=[OH+])[C@H](C)CN(C)C,COC(=O)[C@H](C)C[NH+](C)C	COC(=O)[C@H](C)CN(C)C	mol29419	COC(=O)C(C)CN(C)C
3.66	AttenGpKa training set	1	0	CCC(=[OH+])ONCC(=O)O,CCC(=O)O[NH2+]CC(=O)O,CCC(=O)ONCC(O)=[OH+]	CCC(=O)ONCC(=O)O,CCC(=O)O[NH2+]CC(=O)[O-]	mol29423	CCC(=O)ONCC(=O)O
8.31	AttenGpKa training set	1	0	CCCOC(=O)CC[NH+](C)C,CCCOC(=[OH+])CCN(C)C	CCCOC(=O)CCN(C)C	mol29425	CCCOC(=O)CCN(C)C
8.26	AttenGpKa training set	1	0	CCOC(=O)[C@H](C)C[NH+](C)C,CCOC(=[OH+])[C@H](C)CN(C)C	CCOC(=O)[C@H](C)CN(C)C	mol29426	CCOC(=O)C(C)CN(C)C
8.75	AttenGpKa training set	0	-1	O=C1NCC(=[OH+])N[C@H]1C[S-],O=C1CNC(=O)[C@H](CS)N1,O=C1CNC(=[OH+])[C@H](C[S-])N1	O=C1C[N-]C(=O)[C@H](CS)N1,O=C1CNC(=O)[C@H](CS)[N-]1,O=C1CNC(=O)[C@H](C[S-])N1	mol29427	O=C1CNC(=O)C(CS)N1
8.41	AttenGpKa training set	0	-1	CC[C@H](NC(=O)C[NH3+])C(=O)[O-],CC[C@H](NC(=O)CN)C(=O)O	CC[C@H](NC(=O)CN)C(=O)[O-],CC[C@H]([N-]C(=O)CN)C(=O)O	mol29428	CCC(NC(=O)CN)C(=O)O
3.12	AttenGpKa training set	1	0	C[C@H](N)C(=[OH+])N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)O,C[C@H](N)C(=O)N[C@H](C)C(O)=[OH+]	C[C@H](N)C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	mol29429	C[C@H](N)C(=O)N[C@H](C)C(=O)O
8.3	AttenGpKa training set	0	-1	C[C@H](N)C(=O)N[C@H](C)C(=O)O,C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	C[C@H](N)C(=O)N[C@H](C)C(=O)[O-],C[C@H](N)C(=O)[N-][C@H](C)C(=O)O	mol29429	C[C@H](N)C(=O)N[C@H](C)C(=O)O
8.75	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CS)C(N)=O,CC(=O)N[C@@H](C[S-])C(N)=[OH+],CC(=[OH+])N[C@@H](C[S-])C(N)=O	CC(=O)N[C@@H](CS)C([NH-])=O,CC(=O)N[C@@H](C[S-])C(N)=O,CC(=O)[N-][C@@H](CS)C(N)=O	mol29430	CC(=O)NC(CS)C(N)=O
8.97	AttenGpKa training set	0	-1	O=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1,O=C(O)CNC(=O)[C@@H]1CCCN1	O=C([O-])CNC(=O)[C@@H]1CCCN1,O=C(O)C[N-]C(=O)[C@@H]1CCCN1	mol29431	O=C(O)CNC(=O)C1CCCN1
8.27	AttenGpKa training set	1	0	CCCOC(=O)[C@H](C)C[NH+](C)C,CCCOC(=[OH+])[C@H](C)CN(C)C	CCCOC(=O)[C@H](C)CN(C)C	mol29432	CCCOC(=O)C(C)CN(C)C
8.5	AttenGpKa training set	0	-1	CC[C@@H](NC(=O)[C@H](C)N)C(=O)O,CC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC[C@@H](NC(=O)[C@H](C)N)C(=O)[O-],CC[C@@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol29433	CCC(NC(=O)C(C)N)C(=O)O
8.3	AttenGpKa training set	0	-1	[NH3+]CCC(=O)N[C@@H](CO)C(=O)[O-],NCCC(=O)N[C@@H](CO)C(=O)O	NCCC(=O)N[C@@H](C[O-])C(=O)O,NCCC(=O)[N-][C@@H](CO)C(=O)O,NCCC(=O)N[C@@H](CO)C(=O)[O-]	mol29435	NCCC(=O)N[C@@H](CO)C(=O)O
8.33	AttenGpKa training set	0	-1	C[C@H](O)[C@@H](NC(=O)CN)C(=O)O,C[C@H](O)[C@@H](NC(=O)C[NH3+])C(=O)[O-]	C[C@H]([O-])[C@@H](NC(=O)CN)C(=O)O,C[C@H](O)[C@@H](NC(=O)CN)C(=O)[O-],C[C@H](O)[C@@H]([N-]C(=O)CN)C(=O)O	mol29436	CC(O)[C@@H](NC(=O)CN)C(=O)O
9.66	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](CC[S-])C(=O)O,CC(=O)N[C@@H](CCS)C(=O)[O-],CC(=O)[N-][C@@H](CCS)C(=O)O	CC(=O)N[C@@H](CC[S-])C(=O)[O-],CC(=O)[N-][C@@H](CCS)C(=O)[O-],CC(=O)[N-][C@@H](CC[S-])C(=O)O	mol29438	CC(=O)N[C@@H](CCS)C(=O)O
8.5	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O,CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CC(C)[C@H]([N-]C(=O)[C@H](C)N)C(=O)O,CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)[O-]	mol29439	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O
8.47	AttenGpKa training set	0	-1	C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O,C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-]	C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-],C[C@@H](N)C(=O)N[C@H](CC([NH-])=O)C(=O)O,C[C@@H](N)C(=O)[N-][C@H](CC(N)=O)C(=O)O	mol29442	CC(N)C(=O)N[C@H](CC(N)=O)C(=O)O
2.95	AttenGpKa training set	0	-1	CC(=[OH+])NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](C[S-])C(O)=[OH+],CC(=O)NCC(=[OH+])N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)O	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](CS)C(=O)O	mol29444	CC(=O)NCC(=O)NC(CS)C(=O)O
9.62	AttenGpKa training set	-1	-2	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)O,CC(=O)NCC(=O)N[C@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](CS)C(=O)O	CC(=O)NCC(=O)N[C@H](C[S-])C(=O)[O-],CC(=O)[N-]CC(=O)N[C@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)[N-][C@H](CS)C(=O)O,CC(=O)NCC(=O)[N-][C@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)N[C@H](CS)C(=O)[O-],CC(=O)NCC(=O)[N-][C@H](CS)C(=O)[O-]	mol29444	CC(=O)NCC(=O)NC(CS)C(=O)O
2.3	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCCN1C(=[OH+])c1ccccn1,O=C(c1ccccn1)N1CCC[C@H]1C(O)=[OH+],O=C(O)[C@@H]1CCCN1C(=O)c1cccc[nH+]1	O=C([O-])[C@@H]1CCCN1C(=O)c1cccc[nH+]1,O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1	mol29445	O=C(O)C1CCCN1C(=O)c1ccccn1
8.46	AttenGpKa training set	0	-1	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)O,CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-],CSCC[C@H]([N-]C(=O)[C@H](C)N)C(=O)O	mol29446	CSCCC(NC(=O)C(C)N)C(=O)O
8.36	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C,CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)[O-])C(C)C,CC(C)C[C@H](N)C(=O)[N-][C@H](C(=O)O)C(C)C	mol29448	CC(C)CC(N)C(=O)NC(C(=O)O)C(C)C
3.66	AttenGpKa training set	0	-1	C=COc1ccc(NC(=O)/C=C/C(=O)O)cc1	C=COc1ccc([N-]C(=O)/C=C/C(=O)O)cc1,C=COc1ccc(NC(=O)/C=C/C(=O)[O-])cc1	mol29449	C=COc1ccc(NC(=O)/C=C/C(=O)O)cc1
3.16	AttenGpKa training set	0	-1	CC(=[OH+])NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=[OH+])N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(O)=[OH+],CC(=O)NCCC(=O)N[C@@H](CS)C(=O)O	CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O
9.74	AttenGpKa training set	-1	-2	CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)[N-]CCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)[N-]CCC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)[O-],CC(=O)NCCC(=O)[N-][C@@H](C[S-])C(=O)O,CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O
2.73	AttenGpKa training set	1	0	Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1,Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1,Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1	Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1	mol29451	Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1
4.64	AttenGpKa training set	0	-1	C=COc1ccc(NC(=O)CCC(=O)O)cc1	C=COc1ccc([N-]C(=O)CCC(=O)O)cc1,C=COc1ccc(NC(=O)CCC(=O)[O-])cc1	mol29452	C=COc1ccc(NC(=O)CCC(=O)O)cc1
3.63	AttenGpKa training set	0	-1	CCOc1ccc(NC(=O)/C=C/C(=O)O)cc1	CCOc1ccc(NC(=O)/C=C/C(=O)[O-])cc1,CCOc1ccc([N-]C(=O)/C=C/C(=O)O)cc1	mol29453	CCOc1ccc(NC(=O)/C=C/C(=O)O)cc1
4.55	AttenGpKa training set	0	-1	CCOc1ccc(NC(=O)CCC(=O)O)cc1	CCOc1ccc([N-]C(=O)CCC(=O)O)cc1,CCOc1ccc(NC(=O)CCC(=O)[O-])cc1	mol29455	CCOc1ccc(NC(=O)CCC(=O)O)cc1
9.0	AttenGpKa training set	0	-1	O=C1N[C@@H](Cc2c[nH]cn2)C(=[OH+])N[C@H]1C[S-],O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS,O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H]1C[S-],O=C1N[C@@H](C[S-])C(=[OH+])N[C@H]1Cc1c[nH]cn1	O=C1N[C@@H](Cc2c[n-]cn2)C(=O)N[C@H]1CS,O=C1N[C@@H](CS)C(=O)[N-][C@H]1Cc1c[nH]cn1,O=C1N[C@@H](Cc2c[nH]cn2)C(=O)[N-][C@H]1CS,O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1C[S-]	mol29457	O=C1NC(Cc2c[nH]cn2)C(=O)NC1CS
8.4	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1ccc(O)c(F)c1)C(N)=O	CC(=O)N[C@H](Cc1ccc([O-])c(F)c1)C(N)=O,CC(=O)[N-][C@H](Cc1ccc(O)c(F)c1)C(N)=O,CC(=O)N[C@H](Cc1ccc(O)c(F)c1)C([NH-])=O	mol29458	CC(=O)NC(Cc1ccc(O)c(F)c1)C(N)=O
-1.6	AttenGpKa training set	1	0	[NH+]#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,N#Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1,N#Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1,[NH+]#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,N#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1	N#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,N#Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,[NH+]#Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1	mol29461	N#Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1
1.36	AttenGpKa training set	2	1	C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+]	C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
2.4	AttenGpKa training set	2	1	C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(O)=[OH+],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+]	C[C@H](N[C@@H](CCCNC(=N)N)C(O)=[OH+])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(O)=[OH+],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
8.77	AttenGpKa training set	0	-1	C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)[O-],C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O	C[C@H](N[C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)O)C(=O)O,C[C@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
13.0	AttenGpKa training set	-2	-3	C[C@H](N[C@@H](CCCNC(=N)N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)O)C(=O)[O-]	C[C@H](N[C@@H](CCC[N-]C(=N)N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])N)C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])N)C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCCNC(=N)[NH-])C(=O)[O-])C(=O)[O-],C[C@H](N[C@@H](CCC[N-]C(=[N-])[NH-])C(=O)O)C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)O)C(=O)[O-],C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCC[N-]C(=N)[NH-])C(=O)[O-])C(=O)O,C[C@H](N[C@@H](CCCNC(=[N-])[NH-])C(=O)O)C(=O)[O-]	mol29462	CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O
2.7	AttenGpKa training set	1	0	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(O)=[OH+])C(=O)N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=[OH+])N[C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(O)=[OH+],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(O)=[OH+])C(=O)O	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
3.4	AttenGpKa training set	0	-1	[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
4.7	AttenGpKa training set	-1	-2	[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O,[NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)O	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
8.26	AttenGpKa training set	-2	-3	N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)O	N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)O)C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)[N-][C@@H](CC(=O)[O-])C(=O)O,N[C@@H](CC(=O)O)C(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29463	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
3.83	AttenGpKa training set	0	-1	COc1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1	COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29464	COc1ccnc(C(=O)N2CCCC2C(=O)O)c1
0.53	AttenGpKa training set	1	0	O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)cc[nH+]1,O=C(O)[C@H]1CCCN1C(=[OH+])c1cc(Cl)ccn1,O=C(c1cc(Cl)ccn1)N1CCC[C@@H]1C(O)=[OH+]	O=C([O-])[C@H]1CCCN1C(=O)c1cc(Cl)cc[nH+]1,O=C(O)[C@H]1CCCN1C(=O)c1cc(Cl)ccn1	mol29465	O=C(O)C1CCCN1C(=O)c1cc(Cl)ccn1
7.7	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1ccc(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1ccc(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1ccc(O)c(F)c1F)C([NH-])=O,CC(=O)N[C@H](Cc1ccc([O-])c(F)c1F)C(N)=O	mol29466	CC(=O)NC(Cc1ccc(O)c(F)c1F)C(N)=O
7.2	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(N)=O	CC(=O)N[C@H](Cc1cc(F)c([O-])c(F)c1)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C([NH-])=O,CC(=O)[N-][C@H](Cc1cc(F)c(O)c(F)c1)C(N)=O	mol29467	CC(=O)NC(Cc1cc(F)c(O)c(F)c1)C(N)=O
7.13	AttenGpKa training set	0	-1	CN(C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1,C[NH+](C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(C)c1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	CN(C)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29468	CN(C)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
7.53	AttenGpKa training set	2	1	N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(O)=[OH+],NCCCC[C@H]([NH3+])C(=[OH+])N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCC[NH3+])C(=O)O,[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=[OH+])[C@@H](N)CCCC[NH3+])C(=O)O	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
9.92	AttenGpKa training set	1	0	NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(O)=[OH+],NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)O,NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-],NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)O,NCCCC[C@H](N)C(=[OH+])N[C@H](CCCCN)C(=O)O,N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
10.98	AttenGpKa training set	0	-1	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O,NCCCC[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-],NCCCC[C@H]([NH3+])C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)[O-],NCCCC[C@H](N)C(=O)[N-][C@H](CCCCN)C(=O)O	mol29470	NCCCCC(NC(=O)[C@@H](N)CCCCN)C(=O)O
6.4	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1cc(F)c(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c([O-])c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1F)C([NH-])=O	mol29472	CC(=O)NC(Cc1cc(F)c(O)c(F)c1F)C(N)=O
6.9	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1c(F)cc(O)c(F)c1F)C(N)=O	CC(=O)[N-][C@H](Cc1c(F)cc(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)cc([O-])c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)cc(O)c(F)c1F)C([NH-])=O	mol29473	CC(=O)NC(Cc1c(F)cc(O)c(F)c1F)C(N)=O
2.94	AttenGpKa training set	0	-1	CC(=O)NCC(=[OH+])NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(O)=[OH+],CC(=[OH+])NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)NCC(=[OH+])N[C@@H](C[S-])C(=O)O	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol29474	CC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O
9.47	AttenGpKa training set	-1	-2	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)[O-],CC(=O)[N-]CC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](CS)C(=O)[O-],CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)[O-],CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)NCC(=O)[N-]CC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)[N-][C@@H](CS)C(=O)O,CC(=O)NCC(=O)NCC(=O)[N-][C@@H](C[S-])C(=O)O,CC(=O)[N-]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]	mol29474	CC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O
8.41	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	CC(C)C[C@H](N)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol29475	CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
5.66	AttenGpKa training set	0	-1	CON(C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1,CO[NH+](C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1,CON(C)c1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1	CON(C)c1ccnc(C(=O)N2CCC[C@H]2C(=O)[O-])c1	mol29476	CON(C)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
5.6	AttenGpKa training set	0	-1	CC(=O)N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O	CC(=O)N[C@H](Cc1c(F)c(F)c([O-])c(F)c1F)C(N)=O,CC(=O)[N-][C@H](Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O,CC(=O)N[C@H](Cc1c(F)c(F)c(O)c(F)c1F)C([NH-])=O	mol29477	CC(=O)NC(Cc1c(F)c(F)c(O)c(F)c1F)C(N)=O
3.85	AttenGpKa training set	0	-1	CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O	CC[C@H]([N-]C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O,CC[C@H](NC(=O)[C@H](C)[N-]C(=O)OCc1ccccc1)C(=O)O,CC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-]	mol29480	CCC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O
5.77	AttenGpKa training set	0	-1	C[NH+](CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(CC(F)(F)F)c1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,CN(CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1	CN(CC(F)(F)F)c1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29481	CN(CC(F)(F)F)c1ccnc(C(=O)N2CCCC2C(=O)O)c1
8.99	AttenGpKa training set	-2	-3	CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-]	CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)O,CC(=O)N[C@@H](CCC(=O)[N-][C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)[N-][C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)O,CC(=O)N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)[N-]CC(=O)O)C(=O)[O-],CC(=O)[N-][C@@H](CCC(=O)[N-][C@@H](CS)C(=O)NCC(=O)[O-])C(=O)O	mol29482	CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
2.71	AttenGpKa training set	1	0	NCC(=O)N[C@H](CSSC[C@H](NC(=[OH+])CN)C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(O)=[OH+],[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)O)C(=O)O	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
7.94	AttenGpKa training set	0	-1	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)O,[NH3+]CC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-],NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@H](CSSC[C@H](NC(=O)C[NH3+])C(=O)O)C(=O)[O-]	NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CN)C(=O)[O-])C(=O)O,NCC(=O)[N-][C@H](CSSC[C@H](NC(=O)CN)C(=O)O)C(=O)O,NCC(=O)N[C@@H](CSSC[C@@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	mol29483	NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O
3.12	AttenGpKa training set	1	0	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@H](CSSC[C@H](N)C(=O)NCC(O)=[OH+])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=[OH+])NCC(=O)O)C(=O)NCC(=O)O	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
6.36	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
6.95	AttenGpKa training set	0	-1	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O,N[C@@H](CSSC[C@@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)O,[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]	N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-],N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)[N-]CC(=O)O	mol29484	NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O
3.74	AttenGpKa training set	0	-1	C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O,C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],C[C@@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	mol29485	C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.81	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	CC(C)[C@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@H](Cc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	mol29486	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
3.87	AttenGpKa training set	0	-1	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-],CC(C)[C@@H]([N-]C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)[N-][C@@H](Cc1ccccc1)C(=O)O	mol29487	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.83	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H]([N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	mol29488	CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
3.9	AttenGpKa training set	0	-1	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O	CC(C)[C@H]([N-]C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O,CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-],CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]C(=O)OCc1ccccc1)C(=O)O	mol29489	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
9.1	AttenGpKa training set	0	-1	CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-],CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=[OH+])C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=[OH+])N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=[OH+])NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(O)=[OH+],CC(=O)N[C@H](C[S-])C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O	CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[N-]C(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-],CC(=O)N[C@H](CS)C(=O)[N-][C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[n-]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)[N-][C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O,CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)[O-]	mol29490	CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O
2.3	AttenGpKa training set	1	0	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(O)=[OH+])OCC1c2ccccc2-c2ccccc21,O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=[OH+])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
9.22	AttenGpKa training set	-1	-2	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21,O=C([N-][C@H](Cc1c[n-]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21,O=C(N[C@H](Cc1c[n-]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)O)OC[c-]1c2ccccc2c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
7.38	AttenGpKa training set	1	0	C[n+]1c([NH3+])ccnc1[O-],C[n+]1c(N)ccnc1O	C[n+]1c(N)ccnc1[O-],C[n+]1c([NH-])ccnc1O,[CH2-][n+]1c(N)ccnc1O	mol29494	C[n+]1c(N)ccnc1O
4.01	AttenGpKa training set	1	0	C[n+]1ccc([O-])nc1[NH3+],C[n+]1ccc(O)nc1N	C[n+]1ccc(O)nc1[NH-],C[n+]1ccc([O-])nc1N,[CH2-][n+]1ccc(O)nc1N	mol29495	C[n+]1ccc(O)nc1N
4.55	AttenGpKa training set	1	0	C[n+]1ccc(N)nc1O,C[n+]1ccc([NH3+])nc1[O-]	[CH2-][n+]1ccc(N)nc1O,C[n+]1ccc([NH-])nc1O,C[n+]1ccc(N)nc1[O-]	mol29497	C[n+]1ccc(N)nc1O
8.6	AttenGpKa training set	0	-1	O=C1NCC(=O)C(=O)N1	O=c1[nH][cH-]c(=O)c(=O)[nH]1,O=C1[N-]CC(=O)C(=O)N1,O=C1[N-]C(=O)C(=O)CN1	mol29499	O=C1NCC(=O)C(=O)N1
6.84	AttenGpKa training set	0	-1	O=Cc1c[nH]c(=O)[nH]c1=O	O=Cc1c[nH]c(=O)[n-]c1=O,O=Cc1c[n-]c(=O)[nH]c1=O	mol29500	O=Cc1c[nH]c(=O)[nH]c1=O
7.2	AttenGpKa training set	1	0	C[n+]1cnc2[nH]cnc2c1N	[CH2-][n+]1cnc2[nH]cnc2c1N,C[n+]1cnc2[nH]cnc2c1[NH-],C[n+]1cnc2[n-]cnc2c1N	mol29505	C[n+]1cnc2[nH]cnc2c1N
8.0	AttenGpKa training set	0	-1	Nn1cnc2ncnc(O)c21,Nn1c[nH+]c2ncnc([O-])c21,Nn1cnc2[nH+]cnc([O-])c21,[NH3+]n1cnc2ncnc([O-])c21	Nn1cnc2ncnc([O-])c21,[NH-]n1cnc2ncnc(O)c21	mol29506	Nn1cnc2ncnc(O)c21
9.36	AttenGpKa training set	0	-1	C[C@H](Cc1ccccc1)NO	C[C@H](Cc1ccccc1)N[O-]	mol29507	CC(Cc1ccccc1)NO
10.53	AttenGpKa training set	0	-1	C[C@H](Cc1ccccc1)NO	C[C@H](Cc1ccccc1)N[O-]	mol29507	CC(Cc1ccccc1)NO
-3.7	AttenGpKa training set	2	1	Oc1[nH+]c(O)c2cn[nH]c2[nH+]1,Oc1nc([OH2+])nc2[nH][nH+]cc12,Oc1nc2[nH][nH+]cc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2[nH+]1,[OH2+]c1nc([OH2+])c2cn[nH]c2n1,Oc1[nH+]c([OH2+])nc2[nH]ncc12,Oc1nc2[nH]ncc2c([OH2+])[nH+]1,Oc1nc([OH2+])c2cn[nH]c2[nH+]1,Oc1nc([OH2+])c2c[nH+][nH]c2n1,Oc1nc([OH2+])[nH+]c2[nH]ncc12	Oc1nc(O)c2cn[nH]c2[nH+]1,Oc1nc2[nH]ncc2c(O)[nH+]1,Oc1nc(O)c2c[nH+][nH]c2n1,Oc1nc([OH2+])nc2[nH]ncc12,Oc1nc([OH2+])c2cn[nH]c2n1,[O-]c1nc(O)[nH+]c2[nH][nH+]cc12	mol29509	Oc1nc(O)c2cn[nH]c2n1
7.7	AttenGpKa training set	0	-1	[O-]c1nc(O)c2c[nH+][nH]c2n1,Oc1nc(O)c2cn[nH]c2n1,[O-]c1nc(O)[nH+]c2[nH]ncc12,[O-]c1nc(O)nc2[nH][nH+]cc12	[O-]c1nc(O)c2cn[nH]c2n1,[O-]c1nc([O-])c2c[nH+][nH]c2n1,Oc1nc(O)c2cn[n-]c2n1,[O-]c1nc(O)nc2[nH]ncc12	mol29509	Oc1nc(O)c2cn[nH]c2n1
10.17	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH3+])C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2	mol29510	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](N)C2
10.01	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH3+])C2	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2	mol3308	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2
1.2	AttenGpKa training set	1	0	CCOc1nc(O)cc[n+]1C	CCOc1nc([O-])cc[n+]1C,[CH2-][n+]1ccc(O)nc1OCC	mol29511	CCOc1nc(O)cc[n+]1C
1.0	AttenGpKa training set	1	0	CCOc1[nH+]ccc([O-])[n+]1C,CCOc1nccc(O)[n+]1C	[CH2-][n+]1c(O)ccnc1OCC,CCOc1nccc([O-])[n+]1C	mol29512	CCOc1nccc(O)[n+]1C
8.2	AttenGpKa training set	1	0	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H]([OH2+])[C@H]2O3,C[NH+]1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3	mol29514	CN1[C@@H]2C[C@@H]3C[C@H]1[C@H](O)[C@H]2O3
13.5	AttenGpKa training set	-1	-2	CSC1=NC(=O)CC(=O)[N-]1,CSc1nc(=O)[cH-]c(=O)[nH]1	CSc1nc(=O)[cH-]c(=O)[n-]1	mol29518	CSC1=NC(=O)CC(=O)N1
4.8	AttenGpKa training set	0	-1	CSC1=NC(=O)CC(=O)N1	CSC1=NC(=O)CC(=O)[N-]1,CSc1nc(=O)[cH-]c(=O)[nH]1	mol29518	CSC1=NC(=O)CC(=O)N1
1.0	AttenGpKa training set	1	0	CC1C(=O)NC(=[SH+])NC1=O,CC1C(=O)NC(=S)NC1=[OH+]	C[c-]1c(=O)[nH]c(=[SH+])[nH]c1=O,CC1C(=O)NC(=S)NC1=O	mol29519	CC1C(=O)NC(=S)NC1=O
6.9	AttenGpKa training set	1	0	C#CC[NH+](C)Cc1ccccc1	C#CCN(C)Cc1ccccc1	mol29521	C#CCN(C)Cc1ccccc1
8.36	AttenGpKa training set	2	1	N[C@H]1C[C@@H]([NH3+])[C@H]([OH2+])[C@@H](O)[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H]([OH2+])[C@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](O)[C@H]1[OH2+],[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O	N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](O)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H](O)[C@H]([OH2+])[C@H]1O	mol29522	N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O
8.2	AttenGpKa training set	2	1	N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](F)[C@@H]1[OH2+],[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H]([OH2+])[C@@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@@H](F)[C@H]1[OH2+]	N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@@H](F)[C@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O	mol29523	N[C@@H]1C[C@H](N)[C@@H](O)[C@@H](F)[C@H]1O
8.01	AttenGpKa training set	2	1	N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H]([OH2+])[C@H](F)[C@H]1O,[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](F)[C@H]1[OH2+]	N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](F)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H]([OH2+])[C@H](F)[C@H]1O	mol29524	N[C@@H]1C[C@H](N)[C@@H](O)[C@H](F)[C@H]1O
2.95	AttenGpKa training set	0	-1	O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO	O=C(O)[C-](O)[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H]([O-])[C@H](O)CO,O=C(O)[C@@H]([O-])[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@H](O)C[O-],O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO,O=C(O)[C@@H](O)[C@H](O)[C@H]([O-])CO	mol29525	O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO
2.0	AttenGpKa training set	1	0	C[n+]1c[nH+]c2nc(O)[nH]c2c1[O-],C[n+]1cnc2nc(O)[nH]c2c1O,C[n+]1cnc2[nH+]c(O)[nH]c2c1[O-],C[n+]1c[nH+]c2nc([O-])[nH]c2c1O	C[n+]1cnc2nc(O)[n-]c2c1O,C[n+]1c[nH+]c2nc([O-])[nH]c2c1[O-],C[n+]1cnc2nc(O)[nH]c2c1[O-],[CH2-][n+]1cnc2nc(O)[nH]c2c1O,C[n+]1cnc2nc([O-])[nH]c2c1O	mol29526	C[n+]1cnc2nc(O)[nH]c2c1O
3.11	AttenGpKa training set	0	-1	C[C@H](Oc1ccccc1)C(=O)O	C[C-](Oc1ccccc1)C(=O)O,C[C@H](Oc1ccccc1)C(=O)[O-]	mol29527	CC(Oc1ccccc1)C(=O)O
6.9	AttenGpKa training set	1	0	C[C@H](COc1ccccc1)N[NH3+],C[C@H](COc1ccccc1)[NH2+]N	C[C@H](COc1ccccc1)NN	mol29528	CC(COc1ccccc1)NN
-0.1	AttenGpKa training set	2	1	Nc1nc2[nH+]c(O)[nH]c2c(=[OH+])[nH]1,Nc1nc2[nH+]c([OH2+])[nH]c2c(=O)[nH]1,Nc1[nH]c(=[OH+])c2[nH]c(O)nc2[nH+]1,Nc1[nH]c(=O)c2[nH]c(O)[nH+]c2[nH+]1,[NH3+]c1nc2nc(O)[nH]c2c(=[OH+])[nH]1,[NH3+]c1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,Nc1[nH]c(=O)c2[nH]c([OH2+])nc2[nH+]1,[NH3+]c1nc2nc([OH2+])[nH]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH]c(O)nc2[nH+]1,Nc1nc2nc([OH2+])[nH]c2c(=[OH+])[nH]1	Nc1[nH]c(=O)c2[nH]c(O)nc2[nH+]1,Nc1nc2nc(O)[nH]c2c(=[OH+])[nH]1,Nc1nc2[nH+]c(O)[nH]c2c(=O)[nH]1,[NH3+]c1nc2nc(O)[nH]c2c(=O)[nH]1,Nc1nc2nc([OH2+])[nH]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH]c([O-])nc2[nH+]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1
8.55	AttenGpKa training set	0	-1	Nc1[nH]c(=O)c2[nH]c([O-])nc2[nH+]1,[NH3+]c1nc2nc([O-])[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[nH]c2c(=O)[nH]1	Nc1nc2nc([O-])[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[nH]c2c(=O)[n-]1,[NH-]c1nc2nc(O)[nH]c2c(=O)[nH]1,Nc1nc2nc(O)[n-]c2c(=O)[nH]1	mol29529	Nc1nc2nc(O)[nH]c2c(=O)[nH]1
11.5	AttenGpKa training set	0	-1	CCC1(CC)C(=O)C=CNC1=O	CCC1(CC)C(=O)C=C[N-]C1=O	mol29530	CCC1(CC)C(=O)C=CNC1=O
8.6	AttenGpKa training set	1	0	C[C@H]([NH3+])[C@H](O)c1cccc(O)c1,C[C@H](N)[C@H]([OH2+])c1cccc(O)c1	C[C@H]([NH3+])[C@H](O)c1cccc([O-])c1,C[C@H](N)[C@H](O)c1cccc(O)c1	mol29531	C[C@H](N)[C@H](O)c1cccc(O)c1
10.98	AttenGpKa training set	-2	-3	O=C([O-])CN[CH-]P(=O)(O)O,O=C([O-])CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)([O-])O,O=C([O-])C[NH2+]CP(=O)([O-])[O-],O=C(O)CNCP(=O)([O-])[O-]	O=C([O-])CN[CH-]P(=O)([O-])O,O=C([O-])CNCP(=O)([O-])[O-],O=C(O)CN[CH-]P(=O)([O-])[O-]	mol29534	O=C(O)CNCP(=O)(O)O
5.96	AttenGpKa training set	-1	-2	O=C([O-])C[NH2+]CP(=O)([O-])O,O=C(O)C[NH2+]CP(=O)([O-])[O-],O=C([O-])CNCP(=O)(O)O,O=C(O)CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)(O)O	O=C([O-])CN[CH-]P(=O)(O)O,O=C([O-])CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)([O-])O,O=C([O-])C[NH2+]CP(=O)([O-])[O-],O=C(O)CNCP(=O)([O-])[O-]	mol29534	O=C(O)CNCP(=O)(O)O
2.29	AttenGpKa training set	0	-1	O=C(O)C[NH2+]CP(=O)([O-])O,O=C(O)CNCP(=O)(O)O,O=C([O-])C[NH2+]CP(=O)(O)O	O=C([O-])C[NH2+]CP(=O)([O-])O,O=C(O)C[NH2+]CP(=O)([O-])[O-],O=C([O-])CNCP(=O)(O)O,O=C(O)CNCP(=O)([O-])O,O=C(O)CN[CH-]P(=O)(O)O	mol29534	O=C(O)CNCP(=O)(O)O
0.78	AttenGpKa training set	1	0	O=C(O)CNCP(O)(O)=[OH+],O=C(O)C[NH2+]CP(=O)(O)O,O=P(O)(O)CNCC(O)=[OH+]	O=C(O)C[NH2+]CP(=O)([O-])O,O=C(O)CNCP(=O)(O)O,O=C([O-])C[NH2+]CP(=O)(O)O	mol29534	O=C(O)CNCP(=O)(O)O
13.5	AttenGpKa training set	0	-1	CCC1(CC)C(=O)CCNC1=O	CCC1(CC)C(=O)CC[N-]C1=O,CCC1(CC)C(=O)[CH-]CNC1=O	mol29535	CCC1(CC)C(=O)CCNC1=O
7.45	AttenGpKa training set	0	-1	CC(C)[C@]1(C)NNC(=O)NC1=O	CC(C)[C@]1(C)N[N-]C(=O)NC1=O,CC(C)[C@]1(C)NNC(=O)[N-]C1=O	mol29536	CC(C)C1(C)NNC(=O)NC1=O
8.5	AttenGpKa training set	1	0	C[C@@H]1[NH2+]CCO[C@H]1c1ccccc1	C[C@@H]1NCCO[C@H]1c1ccccc1	mol29538	CC1NCCOC1c1ccccc1
0.0	AttenGpKa training set	2	1	Cc1[nH+]c(S)nc2c1[nH+]cn2C,Cc1nc(S)[nH+]c2c1[nH+]cn2C,Cc1[nH+]c(S)[nH+]c2c1ncn2C	Cc1nc(S)[nH+]c2c1ncn2C,Cc1[nH+]c(S)nc2c1ncn2C,Cc1nc(S)nc2c1[nH+]cn2C	mol29542	Cc1nc(S)nc2c1ncn2C
8.01	AttenGpKa training set	0	-1	Cc1nc([S-])nc2c1[nH+]cn2C,Cc1nc(S)nc2c1ncn2C	Cc1nc([S-])nc2c1ncn2C	mol29542	Cc1nc(S)nc2c1ncn2C
12.46	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	[O-][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O,[O-][C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,[O-]C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	mol29543	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
12.3	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	[O-][C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-][C@H]1[C@@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO,[O-][C@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	mol29544	OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
12.13	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	[O-][C@H]1[C@H](O)[C@H](O)[C@H](O)O[C@@H]1CO,[O-][C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,[O-][C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	mol29545	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
11.81	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	[O-][C@@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO,[O-]C[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O,[O-][C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	mol29546	OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O
12.08	AttenGpKa training set	0	-1	OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	[O-][C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O,[O-]C[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O,[O-][C@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O,[O-][C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,[O-][C@H]1[C@@H](O)[C@H](O)[C@H](O)O[C@@H]1CO	mol29547	OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
11.39	AttenGpKa training set	0	-1	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	[O-][C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,[O-][C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@H]1O,[O-][C@@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO,[O-][C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O,[O-]C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	mol29548	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
2.32	AttenGpKa training set	1	0	CNC(=O)c1[nH]c(C)cc(=[OH+])c1O,CNC(=[OH+])c1[nH]c(C)cc(=O)c1O	CNC(=O)c1[nH]c(C)cc(=O)c1O	mol29549	CNC(=O)c1[nH]c(C)cc(=O)c1O
6.66	AttenGpKa training set	0	-1	CNC(=O)c1[nH]c(C)cc(=O)c1O	CNC(=O)c1[nH]c(C)cc(=O)c1[O-],CNC(=O)c1[n-]c(C)cc(=O)c1O,C[N-]C(=O)c1[nH]c(C)cc(=O)c1O	mol29549	CNC(=O)c1[nH]c(C)cc(=O)c1O
3.08	AttenGpKa training set	1	0	CN1C[NH+](C)c2c1[nH]c(=O)[nH]c2=O,CN1CN(C)c2c1[nH]c(=[OH+])[nH]c2=O,CN1CN(C)c2c1[nH]c(=O)[nH]c2=[OH+],CN1C[NH+](C)c2[nH]c(=O)[nH]c(=O)c21	CN1CN(C)c2c1[nH]c(=O)[nH]c2=O	mol29550	CN1CN(C)c2c1[nH]c(=O)[nH]c2=O
11.35	AttenGpKa training set	0	-1	Cc1cc(=O)n(C(C)(C)C)c(=O)[nH]1	Cc1cc(=O)n(C(C)(C)C)c(=O)[n-]1	mol29551	Cc1cc(=O)n(C(C)(C)C)c(=O)[nH]1
0.5	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C(=O)O)c1O,Cc1ncc(C[OH2+])c(C(=O)O)c1O,Cc1ncc(CO)c(C(O)=[OH+])c1O	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O,Cc1[nH+]cc(CO)c(C(=O)O)c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
5.5	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O,Cc1[nH+]cc(CO)c(C(=O)O)c1[O-]	Cc1ncc(C[O-])c(C(=O)O)c1O,Cc1ncc(CO)c(C(=O)O)c1[O-],Cc1ncc(CO)c(C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C(=O)[O-])c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
9.75	AttenGpKa training set	-1	-2	Cc1ncc(C[O-])c(C(=O)O)c1O,Cc1ncc(CO)c(C(=O)O)c1[O-],Cc1ncc(CO)c(C(=O)[O-])c1O,Cc1[nH+]cc(CO)c(C(=O)[O-])c1[O-]	Cc1ncc(C[O-])c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)[O-])c1[O-],Cc1ncc(C[O-])c(C(=O)O)c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
12.75	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC[C@@H](C)C1=O	CCC1(CC)C(=O)NC[C-](C)C1=O,CCC1(CC)C(=O)[N-]C[C@@H](C)C1=O	mol29555	CCC1(CC)C(=O)NCC(C)C1=O
4.21	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C(O)O)c1O,Cc1ncc(C[OH2+])c(C(O)O)c1O	Cc1[nH+]cc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1O	mol29556	Cc1ncc(CO)c(C(O)O)c1O
8.68	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1O	Cc1ncc(C[O-])c(C(O)O)c1O,Cc1[nH+]cc(CO)c(C([O-])O)c1[O-],Cc1[nH+]cc(CO)c(C([O-])[O-])c1O,Cc1ncc(CO)c(C(O)O)c1[O-],Cc1ncc(CO)c(C([O-])O)c1O	mol29556	Cc1ncc(CO)c(C(O)O)c1O
4.14	AttenGpKa training set	1	0	CC1=CC(C)(C)[NH2+]c2cc(C)ccc21	CC1=CC(C)(C)Nc2cc(C)ccc21	mol29557	CC1=CC(C)(C)Nc2cc(C)ccc21
4.66	AttenGpKa training set	1	0	CC1=N/C(=C/c2ccc[nH+]c2)C(=O)O1,CC1=N/C(=C/c2cccnc2)C(=[OH+])O1,CC1=[NH+]/C(=C/c2cccnc2)C(=O)O1	CC1=N/C(=C/c2cccnc2)C(=O)O1	mol29558	CC1=N/C(=C/c2cccnc2)C(=O)O1
7.92	AttenGpKa training set	1	0	""	""	mol29559	O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1
7.77	AttenGpKa training set	1	0	Cn1cnc2c(NC(N)=[NH2+])ncnc21,Cn1c[nH+]c2c(NC(=N)N)ncnc21,Cn1cnc2c(NC(=N)N)[nH+]cnc21,Cn1cnc2c(NC(=N)N)nc[nH+]c21	Cn1cnc2c(NC(=N)N)ncnc21	mol29560	Cn1cnc2c(NC(=N)N)ncnc21
4.55	AttenGpKa training set	1	0	CC[NH+](CC)c1ncnc2nc[nH]c12,CCN(CC)c1ncnc2[nH+]c[nH]c12,CCN(CC)c1[nH+]cnc2nc[nH]c12,CCN(CC)c1nc[nH+]c2nc[nH]c12	CCN(CC)c1ncnc2nc[nH]c12	mol29562	CCN(CC)c1ncnc2nc[nH]c12
4.62	AttenGpKa training set	1	0	CC(=O)CC(C)(C)[NH2+]c1ccccc1,CC(=[OH+])CC(C)(C)Nc1ccccc1	CC(=O)CC(C)(C)Nc1ccccc1	mol29563	CC(=O)CC(C)(C)Nc1ccccc1
7.6	AttenGpKa training set	1	0	C[C@H]1[C@H](c2ccccc2)OCC[NH+]1C	C[C@H]1[C@H](c2ccccc2)OCCN1C	mol29564	C[C@H]1[C@H](c2ccccc2)OCCN1C
11.1	AttenGpKa training set	0	-1	CN1C(=O)c2ccccc2N(C)[C@@H]1O,CN1C(=O)c2ccccc2[NH+](C)[C@@H]1[O-]	CN1C(=O)c2ccccc2N(C)[C@@H]1[O-]	mol29565	CN1C(=O)c2ccccc2N(C)C1O
8.83	AttenGpKa training set	1	0	COc1cc2c(cc1O)[C@H](C)[NH2+]CC2	COc1cc2c(cc1O)[C@H](C)NCC2,COc1cc2c(cc1[O-])[C@H](C)[NH2+]CC2	mol29566	COc1cc2c(cc1O)C(C)NCC2
2.05	AttenGpKa training set	1	0	CSc1nc(C)[nH+]c2c1ncn2C,CSc1[nH+]c(C)nc2c1ncn2C,CSc1nc(C)nc2c1[nH+]cn2C	CSc1nc(C)nc2c1ncn2C	mol8291	CSc1nc(C)nc2c1ncn2C
11.67	AttenGpKa training set	-1	-2	O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)C[O-]	O=C[C-](O)[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H](S)C[O-],O=C[C-]([O-])[C@@H](O)[C@H](O)[C@H](S)CO,O=C[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](S)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H](S)C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H](S)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)[C@H]([S-])CO,O=C[C@H](O)[C@@H]([O-])[C@H]([O-])[C@H](S)CO,O=C[C-](O)[C@@H](O)[C@H](O)[C@H](S)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)[C@H]([S-])CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C-](O)[C@@H]([O-])[C@H](O)[C@H](S)CO,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H]([S-])C[O-],O=C[C@H](O)[C@@H](O)[C@H]([O-])[C@H]([S-])CO	mol29569	O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
8.18	AttenGpKa training set	0	-1	CCOC(=O)c1cc(=O)[nH]c(=O)n1C	CCOC(=O)c1cc(=O)[n-]c(=O)n1C	mol29570	CCOC(=O)c1cc(=O)[nH]c(=O)n1C
6.1	AttenGpKa training set	0	-1	CCN1C(=O)[C@H](C)C(=O)N=C1SC	CCn1c(SC)nc(=O)[c-](C)c1=O	mol29571	CCN1C(=O)C(C)C(=O)N=C1SC
10.645	AttenGpKa training set	1	0	c1ccc2c(c1)CCC[C@@H]2C1=[NH+]CCN1	c1ccc2c(c1)CCC[C@@H]2C1=NCCN1	mol29572	c1ccc2c(c1)CCCC2C1=NCCN1
2.44	AttenGpKa training set	1	0	[NH3+]c1ccccc1-c1ccc(C(=O)O)o1,Nc1ccccc1-c1ccc(C(O)=[OH+])o1	Nc1ccccc1-c1ccc(C(=O)O)o1,[NH3+]c1ccccc1-c1ccc(C(=O)[O-])o1	mol29574	Nc1ccccc1-c1ccc(C(=O)O)o1
3.93	AttenGpKa training set	0	-1	Nc1ccccc1-c1ccc(C(=O)O)o1,[NH3+]c1ccccc1-c1ccc(C(=O)[O-])o1	[NH-]c1ccccc1-c1ccc(C(=O)O)o1,Nc1ccccc1-c1ccc(C(=O)[O-])o1	mol29574	Nc1ccccc1-c1ccc(C(=O)O)o1
4.32	AttenGpKa training set	1	0	C=C(C)CCc1nc2nc[nH]c2c(N)[nH+]1,C=C(C)CCc1nc([NH3+])c2[nH]cnc2n1,C=C(C)CCc1nc(N)c2[nH]cnc2[nH+]1,C=C(C)CCc1nc(N)c2[nH]c[nH+]c2n1	C=C(C)CCc1nc(N)c2[nH]cnc2n1	mol29575	C=C(C)CCc1nc(N)c2[nH]cnc2n1
7.04	AttenGpKa training set	1	0	C[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,CN1C[C@@H]2C[C@H](C1)c1cccc(=[OH+])n1C2	CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	mol29576	CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
11.4	AttenGpKa training set	0	-1	Cc1cc2c(=O)[nH]c(=O)nc-2n(C)c1C	Cc1cc2c(=O)[n-]c(=O)nc-2n(C)c1C	mol29577	Cc1cc2c(=O)[nH]c(=O)nc-2n(C)c1C
5.01	AttenGpKa training set	1	0	COC(=O)Nc1[nH]c2ccc(C)cc2[nH+]1,COC(=[OH+])Nc1nc2cc(C)ccc2[nH]1	COC(=O)Nc1nc2cc(C)ccc2[nH]1	mol29578	COC(=O)Nc1nc2cc(C)ccc2[nH]1
12.3	AttenGpKa training set	0	-1	N=C(N)NC[C@H]1COc2ccccc2O1	N=C([NH-])NC[C@H]1COc2ccccc2O1,[N-]=C(N)NC[C@H]1COc2ccccc2O1,N=C(N)[N-]C[C@H]1COc2ccccc2O1	mol29581	N=C(N)NCC1COc2ccccc2O1
9.11	AttenGpKa training set	1	0	COc1cc2c(cc1OC)[C@H](C)[NH2+]CC2	COc1cc2c(cc1OC)[C@H](C)NCC2	mol29582	COc1cc2c(cc1OC)C(C)NCC2
4.5	AttenGpKa training set	1	0	Nc1cc([NH+]2CCCCC2)nc(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc(N)[n+]1O,Nc1cc(N2CCCCC2)[nH+]c(N)[n+]1[O-],Nc1cc(N2CCCCC2)nc([NH3+])[n+]1[O-],Nc1nc(N2CCCCC2)cc([NH3+])[n+]1[O-]	Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[NH-]c1cc(N2CCCCC2)nc(N)[n+]1O,[NH-]c1nc(N2CCCCC2)cc(N)[n+]1O	mol29584	Nc1cc(N2CCCCC2)nc(N)[n+]1O
3.63	AttenGpKa training set	2	1	NC1=[NH+]c2c(ncn2COCC[OH2+])CN1,NC1=[NH+]c2c([nH+]cn2COCCO)CN1,NC1=Nc2c([nH+]cn2COCC[OH2+])CN1	NC1=Nc2c(ncn2COCC[OH2+])CN1,NC1=[NH+]c2c(ncn2COCCO)CN1,NC1=Nc2c([nH+]cn2COCCO)CN1	mol29585	NC1=Nc2c(ncn2COCCO)CN1
7.85	AttenGpKa training set	0	-1	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=[NH+]/O)c1[O-]	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1O,CCOC(=O)c1c(C)[n-]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=N/O)c1[O-]	mol29586	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O
9.74	AttenGpKa training set	-1	-2	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1O,CCOC(=O)c1c(C)[n-]c(/C=N/O)c1O,CCOC(=O)c1c(C)[nH]c(/C=N/O)c1[O-]	CCOC(=O)c1c(C)[nH]c(/C=N/[O-])c1[O-],CCOC(=O)c1c(C)[n-]c(/C=N/O)c1[O-],CCOC(=O)c1c(C)[n-]c(/C=N/[O-])c1O	mol29586	CCOC(=O)c1c(C)[nH]c(/C=N/O)c1O
4.22	AttenGpKa training set	2	1	[NH3+]CC[C@H](c1ccccc1)c1cccc[nH+]1	[NH3+]CC[C@H](c1ccccc1)c1ccccn1,NCC[C@H](c1ccccc1)c1cccc[nH+]1	mol29587	NCCC(c1ccccc1)c1ccccn1
9.88	AttenGpKa training set	1	0	[NH3+]CC[C@H](c1ccccc1)c1ccccn1,NCC[C@H](c1ccccc1)c1cccc[nH+]1	NCC[C@H](c1ccccc1)c1ccccn1	mol29587	NCCC(c1ccccc1)c1ccccn1
5.25	AttenGpKa training set	1	0	Nc1ccc(/N=[NH+]/c2ccccc2)c(N)n1,Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])ccc1/N=N/c1ccccc1,Nc1ccc(/N=N/c2ccccc2)c([NH3+])n1	Nc1ccc(/N=N/c2ccccc2)c(N)n1	mol29591	Nc1ccc(/N=N/c2ccccc2)c(N)n1
5.2	AttenGpKa training set	0	-1	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O	Cn1c(=O)c2[n-]c(Cl)nc2n(C)c1=O	mol29592	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
8.2	AttenGpKa training set	0	-1	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O	Cn1c(=O)c2[n-]c(Cl)nc2n(C)c1=O	mol29592	Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O
9.62	AttenGpKa training set	0	-1	NC(=O)N/N=C1\C=Cc2ccccc2C1=O	NC(=O)[N-]/N=C1\C=Cc2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=Cc2ccccc2C1=O	mol29595	NC(=O)N/N=C1\C=Cc2ccccc2C1=O
10.5	AttenGpKa training set	0	-1	CC[C@]1(c2ccccc2)CCC(=O)NC1=O	CC[C@]1(c2ccccc2)CCC(=O)[N-]C1=O	mol29598	CCC1(c2ccccc2)CCC(=O)NC1=O
10.06	AttenGpKa training set	1	0	CCCNCCc1cccc2c1CC(=[OH+])N2,CCC[NH2+]CCc1cccc2c1CC(=O)N2	CCCNCCc1cccc2c1CC(=O)N2	mol29599	CCCNCCc1cccc2c1CC(=O)N2
10.1	AttenGpKa training set	-1	-2	Nc1nonc1/C(=N/[O-])Nc1ccccc1,[NH-]c1nonc1/C(=N/O)Nc1ccccc1,Nc1nonc1/C(=N/O)[N-]c1ccccc1	[NH-]c1nonc1/C(=N/O)[N-]c1ccccc1,Nc1nonc1/C(=N/[O-])[N-]c1ccccc1,[NH-]c1nonc1/C(=N/[O-])Nc1ccccc1	mol29600	Nc1nonc1/C(=N/O)Nc1ccccc1
7.43	AttenGpKa training set	0	-1	C[C@@]1(Cc2ccccc2)NNC(=O)NC1=O	C[C@@]1(Cc2ccccc2)N[N-]C(=O)NC1=O,C[C@@]1(Cc2ccccc2)NNC(=O)[N-]C1=O	mol29601	CC1(Cc2ccccc2)NNC(=O)NC1=O
9.16	AttenGpKa training set	1	0	CC(C)n1cnc2c[nH+]c(NC(=N)N)nc21,CC(C)n1cnc2cnc(NC(=N)N)[nH+]c21,CC(C)n1c[nH+]c2cnc(NC(=N)N)nc21,CC(C)n1cnc2cnc(NC(N)=[NH2+])nc21	CC(C)n1cnc2cnc(NC(=N)N)nc21	mol29602	CC(C)n1cnc2cnc(NC(=N)N)nc21
4.64	AttenGpKa training set	0	-1	CC[C@@H](C(=O)O)c1ccc(CC(C)C)cc1	CC[C-](C(=O)O)c1ccc(CC(C)C)cc1,CC[C@@H](C(=O)[O-])c1ccc(CC(C)C)cc1	mol29603	CCC(C(=O)O)c1ccc(CC(C)C)cc1
10.3	AttenGpKa training set	0	-1	CCCCCCCCCc1ccccc1O	CCCCCCCCCc1ccccc1[O-]	mol29604	CCCCCCCCCc1ccccc1O
2.1	AttenGpKa training set	1	0	CC(C)[C@H](/N=C/c1ccccc1O)C(O)=[OH+],CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)O	CC(C)[C@H](/N=C/c1ccccc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccccc1[O-])C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccccc1O)C(=O)[O-]	mol29605	CC(C)C(/N=C/c1ccccc1O)C(=O)O
6.8	AttenGpKa training set	1	0	CN[NH2+]Cc1ccc(C(=O)NC(C)C)cc1,CNNCc1ccc(C(=[OH+])NC(C)C)cc1,C[NH2+]NCc1ccc(C(=O)NC(C)C)cc1	CNNCc1ccc(C(=O)NC(C)C)cc1	mol29606	CNNCc1ccc(C(=O)NC(C)C)cc1
15.0	AttenGpKa training set	-2	-3	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-]	CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-]	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
13.3	AttenGpKa training set	-1	-2	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1[O-]	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
2.95	AttenGpKa training set	0	-1	CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@@H]1O,CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1[O-],CO[C@@H]1O[C@@H](C(=O)O)[C@@H](OC)[C@H]([O-])[C@@H]1O,CO[C@@H]1O[C-](C(=O)O)[C@@H](OC)[C@H](O)[C@@H]1O	mol29607	CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@H](O)C1O
7.69	AttenGpKa training set	0	-1	O/N=C1/C(c2ccccc2)=Nc2ccccc21,[O-]/N=C1/C(c2ccccc2)=[NH+]c2ccccc21	[O-]/N=C1/C(c2ccccc2)=Nc2ccccc21	mol29608	O/N=C1/C(c2ccccc2)=Nc2ccccc21
2.6	AttenGpKa training set	1	0	CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1O)C(=O)[O-],CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)O,CC(C)[C@H](/N=C/c1ccncc1O)C(O)=[OH+],CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)O	CC(C)[C@H](/[NH+]=C/c1ccncc1O)C(=O)[O-],CC(C)[C@H](/N=C/c1ccncc1O)C(=O)O,CC(C)[C@H](/[NH+]=C/c1cc[nH+]cc1[O-])C(=O)[O-],CC(C)[C@H](/N=C/c1cc[nH+]cc1[O-])C(=O)O,CC(C)[C@H](/[NH+]=C/c1ccncc1[O-])C(=O)O,CC(C)[C@H](/N=C/c1cc[nH+]cc1O)C(=O)[O-]	mol29609	CC(C)C(/N=C/c1ccncc1O)C(=O)O
7.9	AttenGpKa training set	0	-1	CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	CC1(C2=CCCCC2)C(=O)[N-]C(=O)NC1=O	mol11604	CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
4.23	AttenGpKa training set	0	-1	CC(C)[C@@H](F)c1ccc([C@H](C)C(=O)O)cc1	C[C-](C(=O)O)c1ccc([C@H](F)C(C)C)cc1,CC(C)[C@@H](F)c1ccc([C@H](C)C(=O)[O-])cc1	mol29612	CC(C(=O)O)c1ccc(C(F)C(C)C)cc1
4.2	AttenGpKa training set	1	0	[NH3+]c1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	Nc1nc([O-])cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C@@H]1O[C@@H](C[O-])[C@H]2O[C@H]21,Nc1nc(O)cc[n+]1[C-]1O[C@@H](CO)[C@H]2O[C@@H]12,[NH-]c1nc(O)cc[n+]1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	mol29613	Nc1nc(O)cc[n+]1C1OC(CO)C2OC21
12.9	AttenGpKa training set	0	-1	Nc1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21	[NH-]c1nc(=O)ccn1[C@@H]1O[C@@H](CO)[C@H]2O[C@H]21,Nc1nc(=O)ccn1[C@@H]1O[C@@H](C[O-])[C@H]2O[C@H]21	mol29614	Nc1nc(=O)ccn1C1OC(CO)C2OC21
0.25	AttenGpKa training set	2	1	COc1ccccc1-c1[nH]c2cc[nH+]cc2[nH+]1	COc1ccccc1-c1[nH]c2ccncc2[nH+]1,COc1ccccc1-c1nc2c[nH+]ccc2[nH]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
6.2	AttenGpKa training set	1	0	COc1ccccc1-c1[nH]c2ccncc2[nH+]1,COc1ccccc1-c1nc2c[nH+]ccc2[nH]1	COc1ccccc1-c1nc2cnccc2[nH]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
11.8	AttenGpKa training set	0	-1	COc1ccccc1-c1nc2cnccc2[nH]1	COc1ccccc1-c1nc2cnccc2[n-]1	mol29615	COc1ccccc1-c1nc2cnccc2[nH]1
4.02	AttenGpKa training set	2	1	C[NH2+]CC[C@H](c1ccccc1)c1cccc[nH+]1	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1,CNCC[C@H](c1ccccc1)c1cccc[nH+]1	mol29616	CNCCC(c1ccccc1)c1ccccn1
10.1	AttenGpKa training set	1	0	C[NH2+]CC[C@H](c1ccccc1)c1ccccn1,CNCC[C@H](c1ccccc1)c1cccc[nH+]1	CNCC[C@H](c1ccccc1)c1ccccn1	mol29616	CNCCC(c1ccccc1)c1ccccn1
4.25	AttenGpKa training set	1	0	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1,Nc1ccn([C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	mol29618	Nc1ccn(C2C[C@H](O)[C@@H](CO)O2)c(=O)n1
7.8	AttenGpKa training set	0	-1	CCCCCCC[C@@]1(C)NNC(=O)NC1=O	CCCCCCC[C@@]1(C)NNC(=O)[N-]C1=O,CCCCCCC[C@@]1(C)N[N-]C(=O)NC1=O	mol29619	CCCCCCCC1(C)NNC(=O)NC1=O
9.3	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	O=c1ccn([C@@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1,O=c1ccn([C@@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1	mol29620	O=c1ccn(C2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
4.24	AttenGpKa training set	1	0	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,Nc1ccn([C@@H]2CS[C@H](C[OH2+])O2)c(=O)n1,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=[OH+])n1	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	mol29622	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
7.42	AttenGpKa training set	0	-1	CCCCC[C@]1(C)NNC(=O)NC1=O	CCCCC[C@]1(C)N[N-]C(=O)NC1=O,CCCCC[C@]1(C)NNC(=O)[N-]C1=O	mol29623	CCCCCC1(C)NNC(=O)NC1=O
8.81	AttenGpKa training set	0	-1	O=C(NC1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CO[NH+]=CC=C1)c1cccc([O-])c1	O=C([N-]C1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CON=CC=C1)c1cccc([O-])c1	mol29625	O=C(NC1=CON=CC=C1)c1cccc(O)c1
11.2	AttenGpKa training set	-1	-2	O=C([N-]C1=CON=CC=C1)c1cccc(O)c1,O=C(NC1=CON=CC=C1)c1cccc([O-])c1	O=C([N-]C1=CON=CC=C1)c1cccc([O-])c1	mol29625	O=C(NC1=CON=CC=C1)c1cccc(O)c1
9.27	AttenGpKa training set	0	-1	NC(=S)N/N=C1\C=Cc2ccccc2C1=O	[NH-]C(=S)N/N=C1\C=Cc2ccccc2C1=O,NC(=S)[N-]/N=C1\C=Cc2ccccc2C1=O	mol29626	NC(=S)N/N=C1\C=Cc2ccccc2C1=O
10.4	AttenGpKa training set	0	-1	Cc1cc(C(=O)NNCc2ccccc2)no1	Cc1cc(C(=O)[N-]NCc2ccccc2)no1	mol29627	Cc1cc(C(=O)NNCc2ccccc2)no1
6.01	AttenGpKa training set	0	-1	O=C(O)CCCCCc1cccc2nccn12,O=C([O-])CCCCCc1cccc2[nH+]ccn12	O=C([O-])CCCCCc1cccc2nccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12
4.51	AttenGpKa training set	1	0	O=C(O)CCCCCc1cccc2[nH+]ccn12,OC(=[OH+])CCCCCc1cccc2nccn12	O=C(O)CCCCCc1cccc2nccn12,O=C([O-])CCCCCc1cccc2[nH+]ccn12	mol29628	O=C(O)CCCCCC1=CC=CC2=NC=CN12
6.54	AttenGpKa training set	2	1	CN1CCCc2c1nc1c(c2[NH3+])C[NH+](C)CC1,C[NH+]1CCc2nc3c(c(N)c2C1)CCC[NH+]3C,CN1CCCc2c1[nH+]c1c(c2N)C[NH+](C)CC1,CN1CCc2[nH+]c3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCC[NH+]3C,CN1CCc2nc3c(c([NH3+])c2C1)CCC[NH+]3C	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C
9.51	AttenGpKa training set	1	0	CN1CCc2nc3c(c([NH3+])c2C1)CCCN3C,CN1CCc2[nH+]c3c(c(N)c2C1)CCCN3C,CN1CCCc2c1nc1c(c2N)C[NH+](C)CC1,CN1CCc2nc3c(c(N)c2C1)CCC[NH+]3C	CN1CCc2nc3c(c(N)c2C1)CCCN3C	mol29629	CN1CCc2nc3c(c(N)c2C1)CCCN3C
9.64	AttenGpKa training set	1	0	CC(C)n1c[nH+]c2c(N)nc(NC(=N)N)nc21,CC(C)n1cnc2c(N)nc(NC(N)=[NH2+])nc21,CC(C)n1cnc2c([NH3+])nc(NC(=N)N)nc21,CC(C)n1cnc2c(N)nc(NC(=N)N)[nH+]c21,CC(C)n1cnc2c(N)[nH+]c(NC(=N)N)nc21	CC(C)n1cnc2c(N)nc(NC(=N)N)nc21	mol29630	CC(C)n1cnc2c(N)nc(NC(=N)N)nc21
8.23	AttenGpKa training set	1	0	CC(C)n1cnc2c(NC(=N)N)nc(N)[nH+]c21,CC(C)n1cnc2c(NC(N)=[NH2+])nc(N)nc21,CC(C)n1cnc2c(NC(=N)N)nc([NH3+])nc21,CC(C)n1cnc2c(NC(=N)N)[nH+]c(N)nc21,CC(C)n1c[nH+]c2c(NC(=N)N)nc(N)nc21	CC(C)n1cnc2c(NC(=N)N)nc(N)nc21	mol29631	CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
5.92	AttenGpKa training set	1	0	Cc1ccccc1C[NH+]1CCN(CCO)CC1,Cc1ccccc1CN1CC[NH+](CCO)CC1,Cc1ccccc1CN1CCN(CC[OH2+])CC1	Cc1ccccc1CN1CCN(CCO)CC1	mol29632	Cc1ccccc1CN1CCN(CCO)CC1
6.77	AttenGpKa training set	1	0	COc1ccc(C=O)cc1C[NH+]1CCOCC1,COc1ccc(C=[OH+])cc1CN1CCOCC1	COc1ccc(C=O)cc1CN1CCOCC1	mol29634	COc1ccc(C=O)cc1CN1CCOCC1
10.3	AttenGpKa training set	-1	-2	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-]	C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1[O-])C(=O)O	mol29638	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O
6.9	AttenGpKa training set	0	-1	C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-],C/C(=[NH+]\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)c[nH+]c(C)c1O)C(=O)[O-],C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)O	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)[O-],C/C(=N\Cc1c(C[O-])cnc(C)c1O)C(=O)O,C/C(=N\Cc1c(CO)cnc(C)c1[O-])C(=O)O,C/C(=[NH+]\Cc1c(CO)cnc(C)c1[O-])C(=O)[O-],C/C(=N\Cc1c(CO)c[nH+]c(C)c1[O-])C(=O)[O-]	mol29638	C/C(=N\Cc1c(CO)cnc(C)c1O)C(=O)O
1.0	AttenGpKa training set	1	0	COc1nc(O)cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21	COc1nc(O)cc[n+]1[C@H]1O[C@H](C[O-])[C@@H]2O[C@@H]21,COc1nc([O-])cc[n+]1[C@H]1O[C@H](CO)[C@@H]2O[C@@H]21,COc1nc(O)cc[n+]1[C-]1O[C@H](CO)[C@@H]2O[C@H]12	mol29639	COc1nc(O)cc[n+]1C1OC(CO)C2OC21
3.0	AttenGpKa training set	2	1	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(C[OH2+])n1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])[nH+]1	CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)[nH+]1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
7.0	AttenGpKa training set	1	0	CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)[nH+]1,CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[OH2+])n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)[nH+]1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
10.3	AttenGpKa training set	0	-1	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1,CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)[nH+]1	CC(C)(C)NC[C-](O)c1ccc(O)c(CO)n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c(C[O-])n1,CC(C)(C)NC[C@@H](O)c1ccc(O)c([CH-]O)n1,CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)n1,CC(C)(C)NC[C@@H]([O-])c1ccc(O)c(CO)n1	mol29640	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
7.94	AttenGpKa training set	1	0	[NH3+]Cc1sc2ccccc2c1Br	NCc1sc2ccccc2c1Br	mol29641	NCc1sc2ccccc2c1Br
9.69	AttenGpKa training set	0	-1	Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@@H]2C[C@H]([O-])[C@H](CO)O2)c(=O)[nH]c1=O,Cc1cn([C@@H]2C[C@H](O)[C@H](C[O-])O2)c(=O)[nH]c1=O,Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	mol29643	Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
6.0	AttenGpKa training set	0	-1	CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[nH]1	CC(C)(C)OC(=O)[N-]Cc1nc(=O)[nH]c(=O)[nH]1,CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[n-]1,CC(C)(C)OC(=O)NCc1nc(=O)[n-]c(=O)[nH]1	mol29644	CC(C)(C)OC(=O)NCc1nc(=O)[nH]c(=O)[nH]1
4.3	AttenGpKa training set	1	0	Nc1ccn([C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH+]1,[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=[OH+])n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2[OH2+])c(=O)n1,Nc1ccn([C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@@H]2O)c(=O)n1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	mol29645	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
6.67	AttenGpKa training set	0	-1	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12	O=c1c2cc([O-])ccc2oc2cc(O)cc(O)c12,O=c1c2cc(O)ccc2oc2cc([O-])cc(O)c12,O=c1c2cc(O)ccc2oc2cc(O)cc([O-])c12	mol29647	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
8.71	AttenGpKa training set	-1	-2	O=c1c2cc([O-])ccc2oc2cc(O)cc(O)c12,O=c1c2cc(O)ccc2oc2cc([O-])cc(O)c12,O=c1c2cc(O)ccc2oc2cc(O)cc([O-])c12	O=c1c2cc(O)ccc2oc2cc([O-])cc([O-])c12,O=c1c2cc([O-])ccc2oc2cc(O)cc([O-])c12,O=c1c2cc([O-])ccc2oc2cc([O-])cc(O)c12	mol29647	O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12
11.71	AttenGpKa training set	-1	-2	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1O,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	O=c1[n-]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](C[O-])O2)cc1O,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1O,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1[O-],O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1[O-],O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1[O-]	mol29649	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1O
6.29	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1	CC(=O)Nc1ccc(C(=O)[N-]n2cnnc2)cc1,CC(=O)[N-]c1ccc(C(=O)Nn2cnnc2)cc1	mol29650	CC(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1
6.72	AttenGpKa training set	1	0	N#Cc1ccccc1CN1CC[NH+](CCO)CC1,[NH+]#Cc1ccccc1CN1CCN(CCO)CC1,N#Cc1ccccc1C[NH+]1CCN(CCO)CC1,N#Cc1ccccc1CN1CCN(CC[OH2+])CC1	N#Cc1ccccc1CN1CCN(CCO)CC1	mol29651	N#Cc1ccccc1CN1CCN(CCO)CC1
5.5	AttenGpKa training set	1	0	COc1ccccc1[NH+]1CCN(CCC#N)CC1,COc1ccccc1N1CCN(CCC#[NH+])CC1,COc1ccccc1N1CC[NH+](CCC#N)CC1	COc1ccccc1N1CCN(CCC#N)CC1	mol29652	COc1ccccc1N1CCN(CCC#N)CC1
7.67	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](C[O-])O2)cc1F,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1F,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@H](CO)O2)cc1F	mol29654	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
7.22	AttenGpKa training set	1	0	O=C1C=CC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34,[OH+]=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	mol29655	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
8.91	AttenGpKa training set	0	-1	O=c1c(O)c(CCCCCO)oc2ccccc12	O=c1c(O)c(CCCCC[O-])oc2ccccc12,O=c1c([O-])c(CCCCCO)oc2ccccc12	mol29657	O=c1c(O)c(CCCCCO)oc2ccccc12
7.72	AttenGpKa training set	1	0	[OH+]=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	mol29658	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
6.51	AttenGpKa training set	1	0	[OH+]=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34,O=C1C=CC[C@@H]2[C@H]3CCC[NH+]4CCC[C@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34	mol29659	O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
8.51	AttenGpKa training set	0	-1	CCS(=O)(=O)c1ncccc1S(N)(=O)=O	CCS(=O)(=O)c1ncccc1S([NH-])(=O)=O	mol29660	CCS(=O)(=O)c1ncccc1S(N)(=O)=O
2.52	AttenGpKa training set	1	0	Cc1ccccc1-n1c(C)nc2ccccc2c1=[OH+],Cc1ccccc1-n1c(C)[nH+]c2ccccc2c1=O	Cc1ccccc1-n1c(C)nc2ccccc2c1=O	mol29661	Cc1ccccc1-n1c(C)nc2ccccc2c1=O
11.97	AttenGpKa training set	-1	-2	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)[O-])O2,Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)O)O2	Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)[O-])O2	mol29662	Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
3.6	AttenGpKa training set	0	-1	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2	Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)[O-])O2,Cc1c(C)c2c(c(C)c1[O-])CC[C@](C)(C(=O)O)O2	mol29662	Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
8.84	AttenGpKa training set	-1	-2	O=c1cc(-c2cccc([O-])c2)oc2ccc(O)cc12,O=c1cc(-c2cccc(O)c2)oc2ccc([O-])cc12	O=c1cc(-c2cccc([O-])c2)oc2ccc([O-])cc12	mol29667	O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
8.16	AttenGpKa training set	0	-1	O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12	O=c1cc(-c2ccc([O-])cc2)oc2ccc(O)cc12,O=c1cc(-c2ccc(O)cc2)oc2ccc([O-])cc12	mol29669	O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
2.87	AttenGpKa training set	1	0	[OH+]=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=[NH+]1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	mol29670	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1
10.0	AttenGpKa training set	0	-1	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1	O=C1CN2Cc3c(ccc(Cl)c3Cl)[N-]C2=N1	mol29670	O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1
11.12	AttenGpKa training set	1	0	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]
1.56	AttenGpKa training set	2	1	[NH2+]=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]
9.65	AttenGpKa training set	0	-1	COc1cccc(CNc2ncnc3nc[nH]c23)c1	COc1cccc(CNc2ncnc3nc[n-]c23)c1,COc1cccc(C[N-]c2ncnc3nc[nH]c23)c1	mol29672	COc1cccc(CNc2ncnc3nc[nH]c23)c1
4.4	AttenGpKa training set	1	0	COc1cccc(CNc2ncnc3[nH+]c[nH]c23)c1,COc1cccc(CNc2[nH+]cnc3nc[nH]c23)c1,COc1cccc(C[NH2+]c2ncnc3nc[nH]c23)c1,COc1cccc(CNc2nc[nH+]c3nc[nH]c23)c1	COc1cccc(CNc2ncnc3nc[nH]c23)c1	mol29672	COc1cccc(CNc2ncnc3nc[nH]c23)c1
4.42	AttenGpKa training set	1	0	COc1ccccc1CNc1[nH+]cnc2nc[nH]c12,COc1ccccc1C[NH2+]c1ncnc2nc[nH]c12,COc1ccccc1CNc1nc[nH+]c2nc[nH]c12,COc1ccccc1CNc1ncnc2[nH+]c[nH]c12	COc1ccccc1CNc1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12
9.78	AttenGpKa training set	0	-1	COc1ccccc1CNc1ncnc2nc[nH]c12	COc1ccccc1CNc1ncnc2nc[n-]c12,COc1ccccc1C[N-]c1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12
4.33	AttenGpKa training set	1	0	COc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1,COc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.61	AttenGpKa training set	0	-1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	COc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3nc[n-]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.1	AttenGpKa training set	1	0	C[NH+](C)CCOc1ccccc1Cc1ccccc1	CN(C)CCOc1ccccc1Cc1ccccc1	mol29675	CN(C)CCOc1ccccc1Cc1ccccc1
5.7	AttenGpKa training set	0	-1	NS(=O)(=O)c1nnc(NC(=O)CCl)s1	[NH-]S(=O)(=O)c1nnc(NC(=O)CCl)s1,NS(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)CCl)s1	mol29676	NS(=O)(=O)c1nnc(NC(=O)CCl)s1
8.4	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)c1nnc(NC(=O)CCl)s1,NS(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)CCl)s1	[NH-]S(=O)(=O)c1nnc(NC(=O)[CH-]Cl)s1,NS(=O)(=O)c1nnc([N-]C(=O)[CH-]Cl)s1,[NH-]S(=O)(=O)c1nnc([N-]C(=O)CCl)s1	mol29676	NS(=O)(=O)c1nnc(NC(=O)CCl)s1
8.12	AttenGpKa training set	0	-1	O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	O=Cc1cn([C@@H]2C[C@@H](O)[C@H](C[O-])O2)c(=O)[nH]c1=O,O=Cc1cn([C@@H]2C[C@@H]([O-])[C@H](CO)O2)c(=O)[nH]c1=O,O=Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n-]c1=O	mol29677	O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
8.57	AttenGpKa training set	0	-1	CCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	CCC[N-]C(=O)NS(=O)(=O)c1ccc(C)cc1,CCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	mol29678	CCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
8.3	AttenGpKa training set	1	0	CN1[C@@H](C[OH2+])CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1[C@@H](CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1[C@@H](CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29679	CN1C(CO)CC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
9.2	AttenGpKa training set	0	-1	C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol16275	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
9.13	AttenGpKa training set	-1	-2	COc1ccc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1ccc([O-])c2c(=O)c3cc(O)ccc3oc12	COc1ccc([O-])c2c(=O)c3cc([O-])ccc3oc12	mol29682	COc1ccc(O)c2c(=O)c3cc(O)ccc3oc12
8.88	AttenGpKa training set	-1	-2	COc1c(O)ccc2oc3ccc([O-])cc3c(=O)c12,COc1c([O-])ccc2oc3ccc(O)cc3c(=O)c12	COc1c([O-])ccc2oc3ccc([O-])cc3c(=O)c12	mol29683	COc1c(O)ccc2oc3ccc(O)cc3c(=O)c12
9.8	AttenGpKa training set	0	-1	Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	Cn1c(=O)[nH]cc([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)c1=O,Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])c1=O,Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)c1=O,Cn1c(=O)[n-]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	mol29684	Cn1c(=O)[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
9.6	AttenGpKa training set	0	-1	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]c1=O,Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]c1=O,Cn1cc([C@@H]2C[C@H](CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]c1=O,Cn1cc([C@@H]2C[C@H](C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	mol29685	Cn1cc([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
9.33	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO	O=c1[nH]c(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1CO,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1CO,O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CO,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C[O-]	mol29686	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CO
6.29	AttenGpKa training set	1	0	O=c1[nH]ncc(NCC[NH+]2CCOCC2)c1Cl,O=c1[nH][nH+]cc(NCCN2CCOCC2)c1Cl,[OH+]=c1[nH]ncc(NCCN2CCOCC2)c1Cl,O=c1[nH]ncc([NH2+]CCN2CCOCC2)c1Cl	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl	mol29687	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl
10.5	AttenGpKa training set	0	-1	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl	O=c1[nH]ncc([N-]CCN2CCOCC2)c1Cl,O=c1[n-]ncc(NCCN2CCOCC2)c1Cl	mol29687	O=c1[nH]ncc(NCCN2CCOCC2)c1Cl
4.19	AttenGpKa training set	1	0	Clc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1,Clc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1,Clc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1,Clc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1	mol29688	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1
9.51	AttenGpKa training set	0	-1	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1	Clc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1,Clc1ccc(CNc2ncnc3nc[n-]c23)cc1	mol29688	Clc1ccc(CNc2ncnc3nc[nH]c23)cc1
4.3	AttenGpKa training set	1	0	Clc1ccccc1CNc1nc[nH+]c2nc[nH]c12,Clc1ccccc1C[NH2+]c1ncnc2nc[nH]c12,Clc1ccccc1CNc1ncnc2[nH+]c[nH]c12,Clc1ccccc1CNc1[nH+]cnc2nc[nH]c12	Clc1ccccc1CNc1ncnc2nc[nH]c12	mol29689	Clc1ccccc1CNc1ncnc2nc[nH]c12
9.65	AttenGpKa training set	0	-1	Clc1ccccc1CNc1ncnc2nc[nH]c12	Clc1ccccc1CNc1ncnc2nc[n-]c12,Clc1ccccc1C[N-]c1ncnc2nc[nH]c12	mol29689	Clc1ccccc1CNc1ncnc2nc[nH]c12
4.27	AttenGpKa training set	1	0	Clc1cccc(CNc2[nH+]cnc3nc[nH]c23)c1,Clc1cccc(C[NH2+]c2ncnc3nc[nH]c23)c1,Clc1cccc(CNc2ncnc3[nH+]c[nH]c23)c1,Clc1cccc(CNc2nc[nH+]c3nc[nH]c23)c1	Clc1cccc(CNc2ncnc3nc[nH]c23)c1	mol29690	Clc1cccc(CNc2ncnc3nc[nH]c23)c1
9.6	AttenGpKa training set	0	-1	Clc1cccc(CNc2ncnc3nc[nH]c23)c1	Clc1cccc(C[N-]c2ncnc3nc[nH]c23)c1,Clc1cccc(CNc2ncnc3nc[n-]c23)c1	mol29690	Clc1cccc(CNc2ncnc3nc[nH]c23)c1
9.79	AttenGpKa training set	1	0	CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2,CCCN(CCC)CCc1cccc2c1CC(=[OH+])N2	CCCN(CCC)CCc1cccc2c1CC(=O)N2	mol29693	CCCN(CCC)CCc1cccc2c1CC(=O)N2
12.03	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	Cc1cc(C(C)(C)C)c(O)c(C)c1[CH-]C1=NCCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCC[N-]1,Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.62	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.61	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
9.95	AttenGpKa training set	1	0	CCC[C@H](C)CNCCc1cccc2c1CC(=[OH+])N2,CCC[C@H](C)C[NH2+]CCc1cccc2c1CC(=O)N2	CCC[C@H](C)CNCCc1cccc2c1CC(=O)N2	mol29695	CCCC(C)CNCCc1cccc2c1CC(=O)N2
8.45	AttenGpKa training set	1	0	CCOC(=[OH+])[C@]1(c2ccccc2)CCCN(C)CC1,CCOC(=O)[C@]1(c2ccccc2)CCC[NH+](C)CC1	CCOC(=O)[C@]1(c2ccccc2)CCCN(C)CC1	mol29698	CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
7.9	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1Cl,O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,O=c1[nH]c(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1Cl	mol29699	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl
5.92	AttenGpKa training set	1	0	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34	mol29700	O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34
5.77	AttenGpKa training set	1	0	O=C1CCC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34	O=C1CCC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34	mol29701	O=C1CCC[C@@H]2[C@H]3CCC[N+]4(O)CCC[C@@H](CN12)[C@@H]34
10.16	AttenGpKa training set	-1	-2	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	CC(=O)C(=Cc1cc([O-])c([O-])c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C([CH2-])=O,[CH2-]C(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
4.69	AttenGpKa training set	0	-1	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
3.48	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(C(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
2.73	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1,Nc1ccc(C(=O)[N-][C@H](CCC(=O)O)C(=O)O)cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
12.38	AttenGpKa training set	0	-1	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-],Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([O-])[C@H]1O,[NH-]c1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](C[O-])[C@@H](O)[C@H]1O	mol29704	Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.54	AttenGpKa training set	0	-1	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[n-]1,CC(=O)[N-]c1nc2c(ncn2COCCO)c(=O)[nH]1,CC(=O)Nc1nc2c(ncn2COCC[O-])c(=O)[nH]1	mol29706	CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1
9.62	AttenGpKa training set	0	-1	COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C	COCCNCCn1cnc2c1c(=O)[n-]c(=O)n2C	mol29708	COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C
7.44	AttenGpKa training set	0	-1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc([O-])cc1	mol29711	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
10.15	AttenGpKa training set	0	-1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc([O-])cc1	mol29711	CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
7.025	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2ccccc2)oc2cc(O)cc(O)c12	mol29714	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
9.47	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccccc2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2ccccc2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2ccccc2)oc2cc([O-])cc(O)c12	O=c1c([O-])c(-c2ccccc2)oc2cc([O-])cc([O-])c12	mol29714	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
5.0	AttenGpKa training set	1	0	Nc1ncccc1C(=[OH+])Nc1nc2ccccc2s1,Nc1[nH+]cccc1C(=O)Nc1nc2ccccc2s1,Nc1ncccc1C(=O)Nc1[nH+]c2ccccc2s1,[NH3+]c1ncccc1C(=O)Nc1nc2ccccc2s1	Nc1ncccc1C(=O)Nc1nc2ccccc2s1	mol29715	Nc1ncccc1C(=O)Nc1nc2ccccc2s1
7.87	AttenGpKa training set	0	-1	Nc1ncccc1C(=O)Nc1nc2ccccc2s1	[NH-]c1ncccc1C(=O)Nc1nc2ccccc2s1,Nc1ncccc1C(=O)[N-]c1nc2ccccc2s1	mol29715	Nc1ncccc1C(=O)Nc1nc2ccccc2s1
3.42	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol29716	O=C(O)[C@H]1OC(Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
8.07	AttenGpKa training set	0	-1	COc1cccc([C@@H]2Nc3ccccc3C(=O)N2O)c1,COc1cccc([C@@H]2[NH2+]c3ccccc3C(=O)N2[O-])c1	COc1cccc([C@@H]2Nc3ccccc3C(=O)N2[O-])c1,COc1cccc([C@@H]2[N-]c3ccccc3C(=O)N2O)c1	mol29717	COc1cccc(C2Nc3ccccc3C(=O)N2O)c1
3.6	AttenGpKa training set	1	0	CN1CC[C@H](C(O)=[OH+])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21
8.6	AttenGpKa training set	0	-1	CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1CC[C@H](C(=O)O)[C@@H]2c3cccc4[n-]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21
3.6	AttenGpKa training set	1	0	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O,CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(O)=[OH+]	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	mol29719	CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O
8.3	AttenGpKa training set	0	-1	C[NH+]1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	CN1[C@@H]2Cc3c[nH]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)[O-],CN1[C@@H]2Cc3c[n-]c4cccc(c34)[C@@H]2CC[C@H]1C(=O)O	mol29719	CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O
9.12	AttenGpKa training set	1	0	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)[NH+](C)CC3	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3	mol29720	COc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3
9.23	AttenGpKa training set	0	-1	COc1ccc2oc3c(O)c(OC)ccc3c(=O)c2c1	COc1ccc2oc3c([O-])c(OC)ccc3c(=O)c2c1	mol29721	COc1ccc2oc3c(O)c(OC)ccc3c(=O)c2c1
9.17	AttenGpKa training set	0	-1	COc1ccc2oc3ccc(O)c(OC)c3c(=O)c2c1	COc1ccc2oc3ccc([O-])c(OC)c3c(=O)c2c1	mol29722	COc1ccc2oc3ccc(O)c(OC)c3c(=O)c2c1
9.28	AttenGpKa training set	0	-1	COc1ccc(OC)c2c(=O)c3cc(O)ccc3oc12	COc1ccc(OC)c2c(=O)c3cc([O-])ccc3oc12	mol29723	COc1ccc(OC)c2c(=O)c3cc(O)ccc3oc12
4.66	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1	CCN(CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1,CC[NH+](CC)c1ccc(CNc2ccc(F)cc2)cc1	mol29725	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1
6.51	AttenGpKa training set	1	0	CCN(CC)c1ccc(C[NH2+]c2ccc(F)cc2)cc1,CC[NH+](CC)c1ccc(CNc2ccc(F)cc2)cc1	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1	mol29725	CCN(CC)c1ccc(CNc2ccc(F)cc2)cc1
4.13	AttenGpKa training set	0	-1	Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc2c(c[nH+]1)[nH+]cn2CCOCP(=O)([O-])[O-],[NH3+]c1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],Nc1[nH+]cc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])O,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)(O)O)c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
7.46	AttenGpKa training set	-1	-2	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)(O)O)c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	[NH-]c1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
10.2	AttenGpKa training set	-1	-2	Cc1ccc(C(=O)c2cc([O-])c(O)c([N+](=O)[O-])c2)cc1,Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1	Cc1ccc(C(=O)c2cc([O-])c([O-])c([N+](=O)[O-])c2)cc1	mol29727	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
4.64	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1	Cc1ccc(C(=O)c2cc([O-])c(O)c([N+](=O)[O-])c2)cc1,Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1	mol29727	Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
6.4	AttenGpKa training set	0	-1	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12	COc1c([O-])cc(O)c2c(=O)c3cc(O)ccc3oc12,COc1c(O)cc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1c(O)cc([O-])c2c(=O)c3cc(O)ccc3oc12	mol29728	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
8.61	AttenGpKa training set	-1	-2	COc1c([O-])cc(O)c2c(=O)c3cc(O)ccc3oc12,COc1c(O)cc(O)c2c(=O)c3cc([O-])ccc3oc12,COc1c(O)cc([O-])c2c(=O)c3cc(O)ccc3oc12	COc1c(O)cc([O-])c2c(=O)c3cc([O-])ccc3oc12,COc1c([O-])cc([O-])c2c(=O)c3cc(O)ccc3oc12,COc1c([O-])cc(O)c2c(=O)c3cc([O-])ccc3oc12	mol29728	COc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
6.42	AttenGpKa training set	0	-1	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O	COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1O,COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1[O-]	mol29729	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
8.67	AttenGpKa training set	-1	-2	COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1O,COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1[O-]	COc1c([O-])cc2oc3ccc([O-])cc3c(=O)c2c1O,COc1c([O-])cc2oc3ccc(O)cc3c(=O)c2c1[O-],COc1c(O)cc2oc3ccc([O-])cc3c(=O)c2c1[O-]	mol29729	COc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O
9.43	AttenGpKa training set	0	-1	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)N2	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)[N-]2	mol29730	CCCN(CCC)CCc1cccc2c1C(=O)C(=O)N2
2.55	AttenGpKa training set	1	0	C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1	CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1	mol29731	CN1CCC2=C(C1)c1ccccc1N2Cc1ccccc1
7.63	AttenGpKa training set	1	0	C[NH+]1CCc2c(c3ccccc3n2Cc2ccccc2)C1	CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1	mol29731	CN1CCC2=C(C1)c1ccccc1N2Cc1ccccc1
6.89	AttenGpKa training set	1	0	CCc1c(C)[nH]c2c1C(=[OH+])[C@@H](CN1CCOCC1)CC2,CCc1c(C)[nH]c2c1C(=O)[C@@H](C[NH+]1CCOCC1)CC2	CCc1c(C)[nH]c2c1C(=O)[C@@H](CN1CCOCC1)CC2	mol29732	CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
9.69	AttenGpKa training set	1	0	Cc1ccc(/C(=C/CN2CCCC2)c2cccc[nH+]2)cc1,Cc1ccc(/C(=C/C[NH+]2CCCC2)c2ccccn2)cc1	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1	mol29734	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
4.01	AttenGpKa training set	2	1	Cc1ccc(/C(=C/C[NH+]2CCCC2)c2cccc[nH+]2)cc1	Cc1ccc(/C(=C/CN2CCCC2)c2cccc[nH+]2)cc1,Cc1ccc(/C(=C/C[NH+]2CCCC2)c2ccccn2)cc1	mol29734	Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1
2.99	AttenGpKa training set	2	1	c1ccc(C[NH+](CC[NH+]2CCCC2)c2ccccc2)cc1	c1ccc(C[NH+](CCN2CCCC2)c2ccccc2)cc1,c1ccc(CN(CC[NH+]2CCCC2)c2ccccc2)cc1	mol29736	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
7.95	AttenGpKa training set	1	0	c1ccc(C[NH+](CCN2CCCC2)c2ccccc2)cc1,c1ccc(CN(CC[NH+]2CCCC2)c2ccccc2)cc1	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1	mol29736	c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
3.34	AttenGpKa training set	2	1	c1ccc(C[NH+](c2ccccc2)C2CC[NH2+]CC2)cc1	c1ccc(C[NH+](c2ccccc2)C2CCNCC2)cc1,c1ccc(CN(c2ccccc2)C2CC[NH2+]CC2)cc1	mol29737	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1
8.04	AttenGpKa training set	1	0	c1ccc(C[NH+](c2ccccc2)C2CCNCC2)cc1,c1ccc(CN(c2ccccc2)C2CC[NH2+]CC2)cc1	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1	mol29737	c1ccc(CN(c2ccccc2)C2CCNCC2)cc1
3.28	AttenGpKa training set	1	0	CCCC(=S)c1ccc2[nH]c(NC(=[OH+])OC)nc2c1,CCCC(=S)c1ccc2[nH]c(NC(=O)OC)[nH+]c2c1	CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1	mol29739	CCCC(=S)c1ccc2[nH]c(NC(=O)OC)nc2c1
9.93	AttenGpKa training set	0	-1	CCC[S@+](O)c1ccc2[nH]c([N-]C(=O)OC)nc2c1,CCC[S@+](O)c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1	CCC[S@+](O)c1ccc2[n-]c([N-]C(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[n-]c(NC(=O)OC)nc2c1,CCC[S@+]([O-])c1ccc2[nH]c([N-]C(=O)OC)nc2c1	mol29740	CCC[S+]([O-])c1ccc2[nH]c(NC(=O)OC)nc2c1
10.5	AttenGpKa training set	0	-1	O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	O=C/C=C/[N-]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)n1,O=C/C=C/Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)n1	mol29741	O=C/C=C/Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
8.63	AttenGpKa training set	0	-1	Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3C)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3C)n[nH]c2n1	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[n-]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3C)n[nH]c2n1	mol29742	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3C)n[nH]c2n1
4.4	AttenGpKa training set	1	0	Nc1nc([NH3+])c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(N)c2ncn([C@@H]3O[C@H](C[OH2+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc(N)c2[nH+]cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,Nc1nc([NH3+])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	mol29745	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
8.25	AttenGpKa training set	2	1	C[n+]1cnc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1N,C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[NH3+],C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]2O)c1N,C[n+]1c[nH+]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	mol29746	C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N
8.6	AttenGpKa training set	0	-1	Nc1[nH]c(=O)c2nc([O-])n([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(nc([O-])n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	Nc1nc2c(nc([O-])n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(nc(O)n2[C@H]2C[C@H]([O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	mol29747	Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
6.54	AttenGpKa training set	1	0	Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])[nH+][nH]c2[nH+]1	Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3[O-])[nH+][nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc(O)cc3[O-])n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])cc3O)[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3O)n[nH]c2n1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=N/c3ccc(O)cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2[nH+]1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])cc3[O-])[nH+][nH]c2n1,Cc1cc(C)c2c(/[NH+]=[NH+]/c3ccc([O-])cc3[O-])n[nH]c2n1	mol29748	Cc1cc(C)c2c(/N=N/c3ccc(O)cc3O)n[nH]c2n1
6.8	AttenGpKa training set	1	0	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([OH2+])[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[OH2+])[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=[NH+]c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1[NH3+],CN1C=Nc2c([nH+]cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	mol29749	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N
11.9	AttenGpKa training set	0	-1	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H]1N	CN1C=Nc2c(ncn2[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2O)[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])[C@@H]1N,CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2O)[C@@H]1N	mol29749	CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1N
8.08	AttenGpKa training set	0	-1	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol29750	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
10.74	AttenGpKa training set	0	-1	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc([O-])cc13	mol29750	C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
8.96	AttenGpKa training set	0	-1	NS(=O)(=O)c1ncccc1I	[NH-]S(=O)(=O)c1ncccc1I	mol29751	NS(=O)(=O)c1ncccc1I
5.25	AttenGpKa training set	1	0	CCN(Cc1ccncc1)C(=O)[C@H](C[OH2+])c1ccccc1,CCN(Cc1ccncc1)C(=[OH+])[C@H](CO)c1ccccc1,CCN(Cc1cc[nH+]cc1)C(=O)[C@H](CO)c1ccccc1	CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1	mol29753	CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
8.935	AttenGpKa training set	1	0	COc1ccc2[nH+]ccc([C@H](O)[C@H]3C[C@H]4CCN3C4)c2c1,COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CC[NH+]3C4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3C[C@H]4CCN3C4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CCN3C4)c2c1	mol29754	COc1ccc2nccc([C@H](O)C3CC4CCN3C4)c2c1
8.48	AttenGpKa training set	1	0	COc1ccc2nccc([C@H](O)[C@H]3C4CC[NH+]3CC4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3C4CCN3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@H]3C4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3C4CCN3CC4)c2c1	mol29755	COc1ccc2nccc([C@H](O)C3C4CCN3CC4)c2c1
8.2	AttenGpKa training set	1	0	C[NH+](C)CCCn1c2c(c3ccccc31)CCCCCC2	CN(C)CCCn1c2c(c3ccccc31)CCCCCC2	mol29756	CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
4.44	AttenGpKa training set	0	-1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	Nc1cccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])c1	mol29757	Nc1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
2.97	AttenGpKa training set	1	0	Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])c1,[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	[NH3+]c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1,Nc1cccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	mol29757	Nc1cccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
4.78	AttenGpKa training set	0	-1	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol29758	Nc1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.3	AttenGpKa training set	1	0	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[OH2+],Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]1O	[NH3+]c1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,Nc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	mol29758	Nc1ccccc1OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
5.3	AttenGpKa training set	0	-1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1	mol29759	Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.1	AttenGpKa training set	1	0	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[OH2+])cc1,Nc1ccc(O[C@@H]2O[C@H](C(O)=[OH+])[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([OH2+])[C@H](O)[C@H]2O)cc1,Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([OH2+])[C@H]2O)cc1	Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1,[NH3+]c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	mol29759	Nc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
7.72	AttenGpKa training set	1	0	C=C(C(=[OH+])O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[NH+]2C)c1ccccc1	C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1	mol29760	C=C(C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1
8.76	AttenGpKa training set	1	0	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	CC(C)=CC[NH+]1CC[C@@]2(C)c3cc([O-])ccc3C[C@@H]1[C@@H]2C,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	mol29761	CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
7.14	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc(O)ccc12	mol29763	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
8.87	AttenGpKa training set	-2	-3	O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc(O)ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)oc2cc([O-])ccc12	O=c1c([O-])c(-c2ccc([O-])c([O-])c2)oc2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)oc2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)oc2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)oc2cc([O-])ccc12	mol29763	O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
10.31	AttenGpKa training set	-3	-4	O=C1C([O-])=C(c2ccc([O-])c(O)c2)Cc2cc([O-])ccc21,O=c1c(O)c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12,O=C1C([O-])=C(c2ccc(O)c([O-])c2)Cc2cc([O-])ccc21,O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc(O)ccc21,O=c1c([O-])c(-c2ccc(O)c(O)c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=C1C(O)=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc(O)ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc(O)ccc12	O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12	mol29764	O=C1C(O)=C(c2ccc(O)c(O)c2)Cc2cc(O)ccc21
13.2	AttenGpKa training set	-3	-4	O=C1C([O-])=C(c2ccc([O-])c(O)c2)Cc2cc([O-])ccc21,O=c1c(O)c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12,O=C1C([O-])=C(c2ccc(O)c([O-])c2)Cc2cc([O-])ccc21,O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc(O)ccc21,O=c1c([O-])c(-c2ccc(O)c(O)c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=C1C(O)=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc(O)ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc(O)ccc12	O=C1C([O-])=C(c2ccc([O-])c([O-])c2)Cc2cc([O-])ccc21,O=c1c([O-])c(-c2ccc(O)c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c(O)c(-c2ccc([O-])c([O-])c2)[cH-]c2cc([O-])ccc12,O=c1c([O-])c(-c2ccc([O-])c([O-])c2)[cH-]c2cc(O)ccc12,O=c1c([O-])c(-c2ccc([O-])c(O)c2)[cH-]c2cc([O-])ccc12	mol29764	O=C1C(O)=C(c2ccc(O)c(O)c2)Cc2cc(O)ccc21
10.22	AttenGpKa training set	0	-1	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	[O-][C@H]1[C@H](Oc2ccc(CO)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-]Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[O-]C[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2ccc(CO)cc2)O[C@H](CO)[C@H]1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc(CO)cc2)O[C@@H]1CO	mol29766	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
3.36	AttenGpKa training set	2	1	C[NH+]1CCC([NH+](c2ccccc2)c2cccs2)CC1	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1
8.39	AttenGpKa training set	1	0	C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1,CN1CCC([NH+](c2ccccc2)c2cccs2)CC1	CN1CCC(N(c2ccccc2)c2cccs2)CC1	mol29767	CN1CCC(N(c2ccccc2)c2cccs2)CC1
5.04	AttenGpKa training set	1	0	Nc1nc(NC2CC2)c2[nH+]cn([C@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](C[OH2+])C3)c2n1,[NH3+]c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH+]1,Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1	mol29768	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
9.36	AttenGpKa training set	1	0	C/C=C1/C(=O)Nc2cccc(CC[NH+](CCC)CCC)c21,C/C=C1/C(=[OH+])Nc2cccc(CCN(CCC)CCC)c21	C/C=C1/C(=O)Nc2cccc(CCN(CCC)CCC)c21	mol29769	C/C=C1/C(=O)Nc2cccc(CCN(CCC)CCC)c21
7.29	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(O)[nH+]1,Nc1nc(O)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH3+]c1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1	mol29770	Nc1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1
10.02	AttenGpKa training set	-2	-3	Nc1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH3+]c1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc([O-])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc(O)c2ncn(CCO[CH-]P(=O)([O-])[O-])c2n1,[NH-]c1nc(O)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc(O)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc([O-])c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc([O-])c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc([O-])c2ncn(CCO[CH-]P(=O)(O)O)c2n1,Nc1nc([O-])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29770	Nc1nc(O)c2ncn(CCOCP(=O)(O)O)c2n1
7.05	AttenGpKa training set	0	-1	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
9.01	AttenGpKa training set	-1	-2	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[O-]	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
13.25	AttenGpKa training set	-3	-4	O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1[O-]	O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@H](c2ccc([O-])c(O)c2)[C-]1[O-]	mol29771	O=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1O
9.09	AttenGpKa training set	-1	-2	COc1cc2c(c(O)c1OC)C(=O)c1cc([O-])ccc1C2,COc1cc2c(c([O-])c1OC)C(=O)c1cc(O)ccc1C2	COc1cc2c(c([O-])c1OC)C(=O)c1cc([O-])ccc1C2	mol29772	COc1cc2c(c(O)c1OC)C(=O)c1cc(O)ccc1C2
7.37	AttenGpKa training set	-1	-2	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)(O)O,Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	Nc1nc(N)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]c1nc([NH-])c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]c1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,[NH-]c1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
4.89	AttenGpKa training set	0	-1	Nc1nc2c([nH+]cn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,[NH3+]c1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,Nc1[nH+]c([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc([NH3+])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c([NH3+])[nH+]1,Nc1[nH+]c(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,Nc1nc([NH3+])[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1nc([NH3+])nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,[NH-]c1nc(N)nc2c1ncn2CCOCP(=O)(O)O,Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]c1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
9.3	AttenGpKa training set	0	-1	CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1	CC[C@@H]1NC(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N1,CC[C@@H]1[N-]C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,CC[C@H]1[N-]c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1	mol29774	CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
10.7	AttenGpKa training set	0	-1	CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1	CC[C@@H]1NC(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N1,CC[C@@H]1[N-]C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,CC[C@H]1[N-]c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1	mol29774	CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
8.77	AttenGpKa training set	0	-1	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,[O-][C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1,[O-]c1cc(O)cc2c1C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
9.97	AttenGpKa training set	-2	-3	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)cc2c1C[C@@H]([O-])[C@H](c1ccc(O)c(O)c1)O2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
11.99	AttenGpKa training set	-3	-4	[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2[O-])cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2O)cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@H]([O-])C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@H](O)C2	mol29776	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@H](O)C2
8.79	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
9.44	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
11.18	AttenGpKa training set	-2	-3	[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)cc2c1C[C@H]([O-])[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
13.25	AttenGpKa training set	-4	-5	[O-]c1ccc([C@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-],[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc(O)c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2	[O-]c1cc([O-])c2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
4.6	AttenGpKa training set	0	-1	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	[O-]c1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2,[O-]c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	mol29777	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
9.0	AttenGpKa training set	-1	-2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1O,[O-][C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O,[O-]c1cc(O)cc2c1C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)cc2c1C[C@H]([O-])[C@H](c1ccc(O)c(O)c1)O2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
12.2	AttenGpKa training set	-4	-5	[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1[O-]	[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])C2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
10.2	AttenGpKa training set	-2	-3	[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])ccc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1O,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc(O)cc2c1C[C@H]([O-])[C@H](c1ccc(O)c(O)c1)O2	[O-]c1ccc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2[O-])cc1[O-],[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2O)cc1[O-],[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc([O-])c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])ccc1O,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H](O)C2,[O-]c1ccc([C@@H]2Oc3cc(O)cc([O-])c3C[C@@H]2[O-])cc1O,[O-]c1cc(O)c2c(c1)O[C@@H](c1ccc(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H]([O-])C2	mol29778	Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)[C@@H](O)C2
8.71	AttenGpKa training set	0	-1	Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2	[O-]c1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc(O)c1O,[O-]c1c(O)cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc1O,[O-][C@H]1Cc2ccc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
9.73	AttenGpKa training set	-2	-3	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H](O)C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1O,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1c(O)cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc1O	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1O	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
11.09	AttenGpKa training set	-3	-4	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc(O)c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc(O)c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H](O)C2,[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1O	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H](O)C2	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
13.25	AttenGpKa training set	-4	-5	[O-]c1cc([C@H]2Oc3cc(O)ccc3C[C@@H]2[O-])cc([O-])c1[O-],[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c(O)c([O-])c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c(O)c1)[C@@H]([O-])C2,[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H](O)C2	[O-]c1ccc2c(c1)O[C@H](c1cc([O-])c([O-])c([O-])c1)[C@@H]([O-])C2	mol29779	Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
8.89	AttenGpKa training set	0	-1	Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,[O-][C@@H]1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)ccc1O,[O-][C@H]1[C@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
9.68	AttenGpKa training set	-1	-2	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O,[O-][C@@H]1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)ccc1O,[O-][C@H]1[C@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1O	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)ccc1O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2[O-],[O-][C@H]1[C@H]([O-])c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])ccc1O	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
13.2	AttenGpKa training set	-3	-4	[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H](O)[C@@H]2[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H](O)[C@@H]2[O-])cc1[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2O)cc1[O-],[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1O,[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H](O)[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2O,[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2O,[O-]c1cc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])ccc1O	[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c(O)c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc(O)c([O-])c1)[C@@H]([O-])[C@@H]2[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H]([O-])[C@@H]2O,[O-]c1ccc([C@H]2Oc3cc(O)ccc3[C@@H]([O-])[C@@H]2[O-])cc1[O-],[O-]c1ccc2c(c1)O[C@H](c1ccc([O-])c([O-])c1)[C@@H](O)[C@@H]2[O-]	mol29780	Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
3.37	AttenGpKa training set	0	-1	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCC(CC)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	mol29782	CCC(CC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
3.89	AttenGpKa training set	0	-1	CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-])C(C)C,CC(C)C(O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O)C(C)C,CC(C)C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O)C(C)C	mol29784	CC(C)C(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
4.0	AttenGpKa training set	1	0	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c(O)c2c1,Cc1ccc2nc3sc(S(C)(=O)=[OH+])cc3c(O)c2c1	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1	mol29785	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1
8.1	AttenGpKa training set	0	-1	Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c([O-])c2c1,Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c([O-])c2c1	mol29785	Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1
9.52	AttenGpKa training set	1	0	CCC[NH+](CCC)CCc1c(Cl)ccc2c1CC(=O)N2,CCCN(CCC)CCc1c(Cl)ccc2c1CC(=[OH+])N2	CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2	mol29786	CCCN(CCC)CCc1c(Cl)ccc2c1CC(=O)N2
8.6	AttenGpKa training set	1	0	CCCOc1cc([NH3+])ccc1C(=O)OCCN(CC)CC,CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC,CCCOc1cc(N)ccc1C(=[OH+])OCCN(CC)CC	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC	mol29787	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
8.74	AttenGpKa training set	-1	-2	NC(=O)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,NC(=O)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O	[NH-]C(=O)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,[NH-]C(=O)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,NC(=O)[N-]/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O	mol29789	NC(=O)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O
3.22	AttenGpKa training set	0	-1	[NH+]#Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1,N#Cc1ccc(O[C@@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	mol29791	N#Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
6.95	AttenGpKa training set	1	0	C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1	CN1CCC(=C2c3ccccc3CCc3sccc32)CC1	mol29792	CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
7.45	AttenGpKa training set	1	0	CN1CC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol29793	CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
8.25	AttenGpKa training set	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)[NH+](C)C,CCC(=[OH+])C(c1ccccc1)(c1ccccc1)[C@@H](C)N(C)C	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)N(C)C	mol29795	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)N(C)C
4.9	AttenGpKa training set	0	-1	CC(=O)C[C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O	[CH2-]C(=O)C[C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O,CC(=O)[CH-][C@@H](c1ccco1)c1c(O)c2ccccc2oc1=O,CC(=O)C[C@@H](c1ccco1)c1c([O-])c2ccccc2oc1=O,CC(=O)C[C-](c1ccco1)c1c(O)c2ccccc2oc1=O	mol29796	CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
3.64	AttenGpKa training set	2	1	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,CN1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	mol29799	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
8.78	AttenGpKa training set	1	0	C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,CN1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1	mol29799	CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1
9.3	AttenGpKa training set	1	0	COc1ccc2nccc([C@H]([OH2+])[C@@H]3CC4CCN3CC4)c2c1,COc1ccc2nccc([C@H](O)[C@@H]3CC4CC[NH+]3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@@H]3CC4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@@H]3CC4CCN3CC4)c2c1	mol29800	COc1ccc2nccc([C@H](O)C3CC4CCN3CC4)c2c1
8.49	AttenGpKa training set	2	1	CCCCN[C@H]1CC[C@@H](C(=[OH+])OCC[NH+](CC)CC)CC1,CCCC[NH2+][C@H]1CC[C@@H](C(=[OH+])OCCN(CC)CC)CC1,CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1	CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCCN(CC)CC)CC1,CCCCN[C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1,CCCCN[C@H]1CC[C@@H](C(=[OH+])OCCN(CC)CC)CC1	mol29801	CCCCNC1CCC(C(=O)OCCN(CC)CC)CC1
5.4	AttenGpKa training set	1	0	CCOC(=O)[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1C(F)(F)F,CCOC(=[OH+])[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F	mol29803	CCOC(=O)C1CN(Cc2ccccc2)CC1C(F)(F)F
8.375	AttenGpKa training set	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([OH2+])[C@H]1C5,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=[OH+])CC[C@@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29804	C[N@@]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5
7.22	AttenGpKa training set	1	0	CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2[OH2+])[C@H]3C1)OCO5,CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[NH+](C[C@H]2O)[C@H]3C1)OCO5	CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5	mol29805	CO[C@@H]1C=CC23c4cc5c(cc4C[N@@](C[C@H]2O)C3C1)OCO5
2.79	AttenGpKa training set	0	-1	O=C(O)c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C(O)c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C(O)c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	O=C(O)c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
10.54	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/[NH+]=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
10.86	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/[NH+]=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1O,O=C([O-])c1cc(/N=[NH+]/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/[NH+]=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-]	O=C([O-])c1cc(/N=[NH+]/c2ccc([O-])c(C(=O)[O-])c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc([O-])c(C(=O)O)c2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(O)c(C(=O)[O-])c2)ccc1[O-]	mol29809	O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
3.58	AttenGpKa training set	1	0	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1O,Oc1cc(Br)ccc1C(=[OH+])/C=C/c1ccccn1	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1[O-],O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O	mol29812	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O
8.44	AttenGpKa training set	0	-1	O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1[O-],O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1[O-]	mol29812	O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O
8.41	AttenGpKa training set	1	0	""	""	mol29814	COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2C
6.8	AttenGpKa training set	0	-1	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c(O)c1OC	mol29815	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC
8.41	AttenGpKa training set	-1	-2	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c(O)c1OC	COc1cc2oc3cc([O-])c([O-])cc3c(=O)c2c(O)c1OC,COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c([O-])c1OC,COc1cc2oc3cc(O)c([O-])cc3c(=O)c2c([O-])c1OC	mol29815	COc1cc2oc3cc(O)c(O)cc3c(=O)c2c(O)c1OC
7.06	AttenGpKa training set	0	-1	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
8.78	AttenGpKa training set	-1	-2	O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
11.12	AttenGpKa training set	-3	-4	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c(O)c(O)c2)[C-]1[O-]	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
13.0	AttenGpKa training set	-4	-5	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C@H]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc(O)c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-]	O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C@H]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c(O)c2)[C-]1[O-],O=C1c2ccc(O)cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1[O-],O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c([O-])c([O-])c2)[C-]1O,O=C1c2ccc([O-])cc2O[C@@H](c2cc([O-])c(O)c([O-])c2)[C-]1[O-]	mol29816	O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
10.02	AttenGpKa training set	-1	-2	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1	mol29818	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
4.59	AttenGpKa training set	0	-1	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#[NH+])=C/c1cc([O-])c([O-])c([N+](=O)[O-])c1,CCN(CC)C(=O)/C(C#N)=C/c1cc([O-])c(O)c([N+](=O)[O-])c1	mol29818	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
10.5	AttenGpKa training set	0	-1	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H]([O-])[C@@H](CO)O1,O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C[O-])O1,O=C/C=C/[N-]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	mol29819	O=C/C=C/Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
2.79	AttenGpKa training set	1	0	CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1	CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[n-]c(=O)n(C)c(=O)c2n1,C[CH-]C(=O)[C@H](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1,[CH2-][n+]1cc(C(=O)[C@@H](C)C(=O)CC)nc2c(=O)n(C)c(=O)[nH]c21,CCC(=O)[C-](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1	mol29820	CCC(=O)C(C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1
5.25	AttenGpKa training set	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=[OH+])c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)O)c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
6.35	AttenGpKa training set	1	0	CCn1cc(C(O)=[OH+])c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=[OH+])c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)O)c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)[nH+]c21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)[nH+]c21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
8.95	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2c[nH+]c(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CC[NH2+]CC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCNCC3)nc21	mol29821	CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
7.98	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@@H](CO)O2)cc1Br,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](C[O-])O2)cc1Br	mol29822	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
2.42	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
6.79	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
9.17	AttenGpKa training set	-3	-4	[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
8.33	AttenGpKa training set	0	-1	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=[NH+]/O)CCCC3	[O-]/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=N/O)CCCC3	mol29824	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
11.46	AttenGpKa training set	-1	-2	[O-]/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3,[O-]c1c(Br)cc2oc3c(c2c1/C=N/O)CCCC3	[O-]/N=C/c1c([O-])c(Br)cc2oc3c(c12)CCCC3	mol29824	O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3
8.27	AttenGpKa training set	-1	-2	NC(=S)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O,NC(=S)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O	NC(=S)[N-]/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O,[NH-]C(=S)[N-]/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O	mol29828	NC(=S)N/N=C1\C=C(S(=O)(=O)O)c2ccccc2C1=O
10.67	AttenGpKa training set	-1	-2	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)[N-]C1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])[N-]C1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
3.595	AttenGpKa training set	0	-1	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)[N-]C1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
2.02	AttenGpKa training set	1	0	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=[OH+],CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(O)=[OH+])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O,CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
8.8	AttenGpKa training set	1	0	Clc1ccc(C/C(=C/C[NH+]2CCCC2)c2ccccc2)cc1	Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1	mol29830	Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1
6.55	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1	O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1	mol29831	O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1
8.14	AttenGpKa training set	-1	-2	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[n-]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
4.8	AttenGpKa training set	0	-1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[n-]1,Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,[NH-]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
2.29	AttenGpKa training set	1	0	Nc1[nH]c(=O)c2nc(C[NH2+]c3ccc(C(=O)[O-])cc3)cnc2[nH+]1,[NH3+]c1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]c(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2[nH+]cc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,[NH3+]c1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH+]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=[OH+])[nH]1,Nc1nc2ncc(CNc3ccc(C(O)=[OH+])cc3)nc2c(=O)[nH]1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)[nH+]c2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)[O-])cc3)cnc2[nH+]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
9.4	AttenGpKa training set	1	0	COc1ccc2nccc([C@H](O)[C@H]3CCC4CC[NH+]3CC4)c2c1,COc1ccc2nccc([C@H]([OH2+])[C@H]3CCC4CCN3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1	mol29834	COc1ccc2nccc([C@H](O)C3CCC4CCN3CC4)c2c1
9.195	AttenGpKa training set	1	0	COc1ccc2nccc([C@H]([OH2+])[C@@H]3C[C@@H]4CCCN3CC4)c2c1,COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCC[NH+]3CC4)c2c1,COc1ccc2[nH+]ccc([C@H](O)[C@@H]3C[C@@H]4CCCN3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@@H]3C[C@@H]4CCCN3CC4)c2c1	mol29835	COc1ccc2nccc([C@H](O)C3CC4CCCN3CC4)c2c1
7.5	AttenGpKa training set	0	-1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1	mol29838	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
2.47	AttenGpKa training set	2	1	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc([NH3+])cc21,CC[n+]1c(-c2ccccc2)c2cc([NH3+])ccc2c2ccc(N)cc21	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21	mol29841	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
2.9	AttenGpKa training set	2	1	[OH+]=C1CN=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,O=C1C[NH+]=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,[OH+]=C1C[NH+]=C(c2ccccn2)c2cc(Br)ccc2N1	O=C1CN=C(c2cccc[nH+]2)c2cc(Br)ccc2N1,O=C1C[NH+]=C(c2ccccn2)c2cc(Br)ccc2N1,[OH+]=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1	mol29842	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
11.0	AttenGpKa training set	0	-1	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2[N-]1	mol29842	O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
9.8	AttenGpKa training set	-2	-3	[NH-]C([NH-])=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1	[NH-]C(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])[O-])c2n1,[NH-]C([NH-])=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C([NH-])=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
6.64	AttenGpKa training set	0	-1	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc2c(c[nH+]1)[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]cc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=[NH+]c1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])O	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)(O)O)c2n1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
6.86	AttenGpKa training set	0	-1	N=C(N)Nc1[nH+]c[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])O,N=C(N)Nc1[nH+]cnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])O,NC(=[NH2+])Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1nc[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(=[NH2+])Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O	[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	mol29845	N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
8.29	AttenGpKa training set	-1	-2	[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1[nH+]cn2CCOCP(=O)([O-])[O-],N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,NC(=[NH2+])Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1[nH+]cnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1nc[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	N=C(N)[N-]c1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,[N-]=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)(O)O,N=C([NH-])[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-],N=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)([O-])O,[N-]=C(N)[N-]c1ncnc2c1ncn2CCOCP(=O)(O)O,N=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)([O-])O,N=C([NH-])Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,[N-]=C(N)Nc1ncnc2c1ncn2CCOCP(=O)([O-])O,N=C([NH-])Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O,[N-]=C(N)Nc1ncnc2c1ncn2CCO[CH-]P(=O)(O)O	mol29845	N=C(N)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
8.9	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4([OH2+])[C@@H](C2)N(C)CC[C@]314,COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)[NH+](C)CC[C@]314,COc1ccc2c3c1O[C@H]1C(=[OH+])CC[C@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(C)CC[C@]314	mol29846	COc1ccc2c3c1OC1C(=O)CCC4(O)[C@@H](C2)[N@@](C)CCC314
3.84	AttenGpKa training set	2	1	C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1	CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1,C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1cccnc1	mol29847	CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
7.52	AttenGpKa training set	0	-1	Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)n[nH]c2[nH+]1,Cc1cc(C)c2c(/[NH+]=N/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=[NH+]/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)[nH+][nH]c2n1	Cc1cc(C)c2c(/N=N/c3ccc([O-])c4ccccc34)n[nH]c2n1,Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[n-]c2n1	mol29848	Cc1cc(C)c2c(/N=N/c3ccc(O)c4ccccc34)n[nH]c2n1
8.94	AttenGpKa training set	0	-1	CCc1nnc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1	CCc1nnc([N-]C(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1,CCc1nnc(NC(=O)[C-](C)c2ccc(CC(C)C)cc2)s1	mol29849	CCc1nnc(NC(=O)C(C)c2ccc(CC(C)C)cc2)s1
6.56	AttenGpKa training set	0	-1	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
7.94	AttenGpKa training set	-1	-2	O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12	O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c([O-])c2)oc2cc(O)cc(O)c12,O=c1c([O-])c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc([O-])c([O-])c(O)c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc(O)c([O-])c(O)c2)oc2cc(O)cc([O-])c12,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc([O-])c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
10.16	AttenGpKa training set	-4	-5	O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc(O)c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc(O)c12,O=c1c([O-])c(-c2cc([O-])c(O)c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc(O)cc([O-])c12	O=c1c([O-])c(-c2cc([O-])c([O-])c(O)c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c(O)c([O-])c2)oc2cc([O-])cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc(O)cc([O-])c12,O=c1c([O-])c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc(O)c12,O=c1c(O)c(-c2cc([O-])c([O-])c([O-])c2)oc2cc([O-])cc([O-])c12	mol29850	O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
10.33	AttenGpKa training set	-1	-2	Cc1ccc([C@@H](c2ccc(O)cc2)c2ccccc2C(=O)[O-])cc1,Cc1ccc([C@@H](c2ccc([O-])cc2)c2ccccc2C(=O)O)cc1	Cc1ccc([C@@H](c2ccc([O-])cc2)c2ccccc2C(=O)[O-])cc1	mol29853	Cc1ccc(C(c2ccc(O)cc2)c2ccccc2C(=O)O)cc1
3.08	AttenGpKa training set	0	-1	CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CCCC[C@H](CC)C(=O)O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O,CCCC[C@H](CC)C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-]	mol29854	CCCCC(CC)C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
9.2	AttenGpKa training set	1	0	CCN(CC)CC[NH2+][C@H](C(=O)OCCC(C)C)c1ccccc1,CC[NH+](CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1,CCN(CC)CCN[C@H](C(=[OH+])OCCC(C)C)c1ccccc1	CCN(CC)CCN[C@H](C(=O)OCCC(C)C)c1ccccc1	mol29855	CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
4.85	AttenGpKa training set	0	-1	O=C([O-])[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([O-])[C@@H]1O	mol29857	O=C(O)[C@H]1OC(Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
3.01	AttenGpKa training set	1	0	OC(=[OH+])[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29857	O=C(O)[C@H]1OC(Oc2cccc3cccnc23)[C@H](O)[C@@H](O)[C@@H]1O
4.91	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29858	O=C(O)[C@H]1OC(Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.1	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1[OH2+],O=C(O)[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@@H](O)[C@@H]1O	mol29858	O=C(O)[C@H]1OC(Oc2cccc3ncccc23)[C@H](O)[C@@H](O)[C@@H]1O
3.95	AttenGpKa training set	0	-1	O=C([O-])[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29859	O=C(O)[C@H]1OC(Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC(=[OH+])[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2c[nH+]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29859	O=C(O)[C@H]1OC(Oc2cnc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.0	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-]	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC(=[OH+])[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.4	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H]([O-])[C@@H](O)[C@@H]1O	mol29861	O=C(O)[C@H]1OC(Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	1	0	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+]	O=C(O)[C@H]1O[C@@H](Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C([O-])[C@H]1O[C@@H](Oc2ccc3ccc[nH+]c3c2)[C@H](O)[C@@H](O)[C@@H]1O	mol29861	O=C(O)[C@H]1OC(Oc2ccc3cccnc3c2)[C@H](O)[C@@H](O)[C@@H]1O
8.5	AttenGpKa training set	1	0	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1	C[C@H]1[C@H]2Cc3ccc([O-])cc3[C@]1(C)CC[NH+]2CCc1ccccc1,C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1	mol29862	C[C@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
1.6	AttenGpKa training set	0	-1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	mol29863	Cc1cn(C2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
6.5	AttenGpKa training set	-1	-2	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	mol29864	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
10.0	AttenGpKa training set	-2	-3	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[n-]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O,Cc1cn([C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]c1=O	mol29864	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
6.35	AttenGpKa training set	4	3	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
7.23	AttenGpKa training set	4	3	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
7.73	AttenGpKa training set	3	2	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H]([OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+],N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+]	NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O,N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O	mol29865	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
8.62	AttenGpKa training set	2	1	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@H]([OH2+])[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1[NH3+],NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H]([OH2+])[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2C[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1[OH2+],NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H]([OH2+])[C@@H]1O	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2[NH3+])[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[NH3+])C[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N)C[C@@H]1N,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H]([NH3+])[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1[OH2+]	mol29866	NC[C@H]1C[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
5.85	AttenGpKa training set	1	0	C[C@H]1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=[NH+]1)OCO3	C[C@H]1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=N1)OCO3	mol29867	CC1Cc2cc3c(cc2C(Cc2ccc4c(c2)OCO4)=N1)OCO3
1.02	AttenGpKa training set	0	-1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
5.88	AttenGpKa training set	-1	-2	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
9.43	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](C[O-])[C@@H]([O-])[C@H]2OP(=O)(O)O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([O-])[C@H]2OP(=O)([O-])O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[n-]1	mol29868	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
0.7	AttenGpKa training set	1	0	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=[OH+])[nH]1,O=c1ccn([C@@H]2O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1[nH]c(=[OH+])ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[OH2+])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.15	AttenGpKa training set	-1	-2	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
9.45	AttenGpKa training set	-2	-3	O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol29869	O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
3.21	AttenGpKa training set	1	0	[OH+]=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,O=C1C[NH+]=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	mol29870	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
5.49	AttenGpKa training set	0	-1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	CN(Cc1cnc2nc([NH-])nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH-])c2n1)c1ccc(C(=O)O)cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
4.42	AttenGpKa training set	1	0	CN(Cc1cnc2nc([NH3+])nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)O)cc1,CN(Cc1c[nH+]c2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc([NH3+])[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(O)=[OH+])cc1	CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1,CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,C[NH+](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1,CN(Cc1cnc2nc(N)nc(N)c2[nH+]1)c1ccc(C(=O)[O-])cc1,CN(Cc1c[nH+]c2nc(N)nc(N)c2n1)c1ccc(C(=O)[O-])cc1	mol29871	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
8.79	AttenGpKa training set	0	-1	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
2.65	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=[OH+])N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](/[NH+]=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	mol29872	CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
7.133333333	AttenGpKa training set	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2[NH+](C)C1,C[C@@H](CO)NC(=[OH+])[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,C[C@@H](C[OH2+])NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	mol29873	CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
9.3	AttenGpKa training set	1	0	CC(=O)c1ccc2c(c1)[NH+](CCCN(C)C)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2,CC(=[OH+])c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	mol29874	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
8.19	AttenGpKa training set	1	0	CC(=[OH+])O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
9.55	AttenGpKa training set	0	-1	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@@H]1O5,CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@@H]1O5	mol29875	CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5
8.015	AttenGpKa training set	1	0	C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([OH2+])[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=[OH+])CC[C@@]3(O)[C@H]1C5,C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5
9.235	AttenGpKa training set	0	-1	C=CC[NH+]1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	C=CCN1CC[C@]23c4c5ccc([O-])c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[CH-]C[C@@]3(O)[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3([O-])[C@H]1C5,C=CCN1CC[C@]23c4c5ccc(O)c4O[C-]2C(=O)CC[C@@]3(O)[C@H]1C5	mol29876	C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)[C@H]1C5
4.58	AttenGpKa training set	0	-1	CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O,CCC/C(=[NH+]\OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O	CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)[CH-]C1=O,CCC/C(=N\OCC)C1=C(O)[CH-][C@H](C[C@H](C)SCC)CC1=O,CCC/C(=N\OCC)C1=C([O-])C[C@H](C[C@H](C)SCC)CC1=O	mol29877	CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O
7.4	AttenGpKa training set	1	0	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2[NH+](C)C1,C[C@@H](C[OH2+])NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](C[NH2+]4)C[C@H]2N(C)C1,C[C@@H](CO)NC(=[OH+])[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3[C@H](CN4)C[C@H]2N(C)C1	mol29878	C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3C(CN4)C[C@H]2N(C)C1
4.64	AttenGpKa training set	0	-1	CCO/N=C(\CC)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/[NH+]=C(\CC)C1=C([O-])C[C@H](c2c(C)cc(C)cc2C)CC1=O	CCO/N=C(\CC)C1=C(O)[CH-][C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)C1=C([O-])C[C@H](c2c(C)cc(C)cc2C)CC1=O,CCO/N=C(\CC)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)[CH-]C1=O	mol29880	CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
10.32	AttenGpKa training set	-1	-2	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc([NH-])c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C([NH-])=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCO[CH-]P(=O)(O)O	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
6.77	AttenGpKa training set	0	-1	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c([NH3+])[nH+]1,NC(N)=[NH+]c1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,NC(N)=Nc1nc2c([nH+]cn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=Nc1nc([NH3+])c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=[NH+]c1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=[NH+]c1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1[nH+]c(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,[NH-]c1nc(N=C(N)N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
8.84	AttenGpKa training set	-1	-2	NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCO[CH-]P(=O)(O)O)c2n1,[NH-]C(N)=Nc1nc([NH-])nc2c1ncn2CCOCP(=O)(O)O,[NH-]C([NH-])=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)([O-])O)c2n1,[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
6.77	AttenGpKa training set	0	-1	NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])O,NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=[NH+]c1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc([NH3+])[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)[nH+]c2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc([NH3+])nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1[nH+]c(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	NC(N)=Nc1nc(N)nc2c1ncn2CCO[CH-]P(=O)(O)O,NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-],[NH-]C(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O,NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,[NH-]c1nc(N=C(N)N)c2ncn(CCOCP(=O)(O)O)c2n1,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])[O-]	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
3.77	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[NH2+]CCO)c1OC,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC	COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)[N-]CCO)c1OC,COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)NCCO)c1OC,COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCC[O-])c1OC	mol29885	COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC
6.95	AttenGpKa training set	2	1	CN[C@H]1[C@@H]([OH2+])[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H]([NH2+]C)[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@H]12,CN[C@@H]1[C@H]([OH2+])[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H]([OH2+])[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
8.7	AttenGpKa training set	1	0	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
7.0	AttenGpKa training set	2	1	CN[C@H]1[C@@H]([OH2+])[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H]([NH2+]C)[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@H]12,CN[C@@H]1[C@H]([OH2+])[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H]([OH2+])[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=[OH+])[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
8.75	AttenGpKa training set	1	0	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=[OH+])C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1[OH2+],CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O	mol29887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
3.7	AttenGpKa training set	0	-1	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O,CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1[O-],CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]1O	mol29888	CC1CCC(C(C)C)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
1.3	AttenGpKa training set	1	0	CN1C(=O)[C@@H](O)[NH+]=C(c2ccccc2Cl)c2cc(Cl)ccc21,CN1C(=[OH+])[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21	CN1C(=O)[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21	mol29889	CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
8.0	AttenGpKa training set	1	0	O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,[OH+]=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	mol29891	O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
3.93	AttenGpKa training set	0	-1	Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)[nH+]o1,Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)[NH+]2C)no1,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1	Cc1cc([N-]C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,Cc1cc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)no1	mol29892	Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
4.12	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)[nH+]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc([NH3+])nc2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	mol29893	CCOP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
8.2	AttenGpKa training set	1	0	Cn1c(N/C=C/C=[OH+])nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=[OH+],Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c1=O,Cn1c(N/C=C/C=O)nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c([NH2+]/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O,Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c1=O	Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	mol29894	Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
8.43	AttenGpKa training set	1	0	CCC(=O)[C@H](c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1,CCC(=[OH+])[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1	CCC(=O)[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1	mol29895	CCC(=O)C(c1ccccc1)C1CCN(CCc2ccccc2)CC1
4.4	AttenGpKa training set	0	-1	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1Cc1c(O)c2ccccc2oc1=O	mol29896	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
8.0	AttenGpKa training set	-1	-2	O=c1oc2ccccc2c([O-])c1Cc1c(O)c2ccccc2oc1=O	O=c1oc2ccccc2c([O-])c1Cc1c([O-])c2ccccc2oc1=O	mol29896	O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
9.35	AttenGpKa training set	-1	-2	CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO	mol29897	CCOP(=O)(O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
5.68	AttenGpKa training set	1	0	COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[NH+](CCC#N)CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#[NH+])CC[C@@]341,COc1ccc2c3c1O[C@H]1[C@H]([OH2+])C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	mol29899	COc1ccc2c3c1OC1C(O)C=CC4[C@@H](C2)N(CCC#N)CCC314
7.87	AttenGpKa training set	1	0	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2[NH+](C)C1,CCN(CC)C(=[OH+])N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	mol29900	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
8.34	AttenGpKa training set	1	0	Cn1c(=[OH+])cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#[NH+])c1=O,Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=[OH+],Cn1c(=O)cc([NH+]2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	mol29901	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
7.9	AttenGpKa training set	2	1	CCCC[C@H](CC)C[NH+]1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)([NH3+])C1	CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)([NH3+])C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1	mol29902	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
6.5	AttenGpKa training set	-2	-3	[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1[O-],[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
5.76	AttenGpKa training set	-1	-2	Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	[NH-]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-],Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-]	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
3.15	AttenGpKa training set	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
0.9	AttenGpKa training set	1	0	Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1c(C(O)=[OH+])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol29903	Nc1c(C(=O)O)ncn1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.56	AttenGpKa training set	0	-1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])c(O)cc2o1,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1	mol29904	O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
6.6	AttenGpKa training set	1	0	CCC(=[OH+])c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)[NH+](C[C@@H](C)N(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)N(C[C@@H](C)[NH+](C)C)c1ccccc1S2	CCC(=O)c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2	mol29906	CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
2.7	AttenGpKa training set	0	-1	C[C@@H](Oc1ccc(Oc2c[nH+]c3ccc(Cl)cc3n2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3[nH+]2)cc1)C(=O)[O-],C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O	C[C-](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O,C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)[O-]	mol29908	CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
7.35	AttenGpKa training set	1	0	CC(=[OH+])OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1,CC(=O)OC[C@@H](C(=[OH+])O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1,CC(=O)OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[NH+]2C)c1ccccc1	CC(=O)OC[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)N2C)c1ccccc1	mol29909	CC(=O)OC[C@@H](C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1
3.1	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol29910	O=C(O)[C@H]1OC(Oc2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
0.35	AttenGpKa training set	1	0	[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=[OH+])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=[OH+])[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1	[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
2.69	AttenGpKa training set	0	-1	[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1	[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
6.29	AttenGpKa training set	-1	-2	[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
9.56	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)(O)O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](COP(=O)([O-])O)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	mol29911	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
2.29	AttenGpKa training set	0	-1	Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])O)[C@@H](CO)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
9.45	AttenGpKa training set	-2	-3	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1	mol29912	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
6.14	AttenGpKa training set	-1	-2	[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1	Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](C[O-])O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](C[O-])O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	mol29913	Nc1nc2c(ncn2[C@H]2CC(OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1
0.4	AttenGpKa training set	2	1	[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1[OH2+],Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1[OH2+],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,[NH3+]c1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol29914	Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)[C@@H](O)[C@H]1O
3.84	AttenGpKa training set	0	-1	[NH3+]c1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1[nH+]cnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]c[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.21	AttenGpKa training set	-1	-2	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1[O-],Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]1[O-]	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
2.82	AttenGpKa training set	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccco3)ncnc21,OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccco4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1[OH2+]	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	mol29917	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
2.66	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1	CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1	mol29919	CCN(CC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1
3.02	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol29920	O=C(O)[C@H]1OC(Oc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
10.7	AttenGpKa training set	0	-1	COc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1	COc1ccc(-c2nc(C(F)(F)F)[n-]c2-c2ccc(OC)cc2)cc1	mol29921	COc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
2.91	AttenGpKa training set	1	0	CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3ccccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3[nH+]c2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	mol29922	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
10.18	AttenGpKa training set	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	mol29922	CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
7.8	AttenGpKa training set	0	-1	CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C	CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccccc2)nc1C,CCOC(=O)c1sc(NC(=S)[N-]C(=O)c2ccccc2)nc1C	mol29923	CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
2.63	AttenGpKa training set	1	0	CC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	mol29924	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
7.2	AttenGpKa training set	0	-1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,CC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1	mol29924	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
11.51	AttenGpKa training set	1	0	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5ccccc54)c3C[C@H]12,COC(=O)C1=CO[C@@H](C)[C@@H]2[CH-][n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12	mol29925	COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12
9.92	AttenGpKa training set	-1	-2	CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-]	CCO[P@](=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-]	mol29926	CCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
3.84	AttenGpKa training set	0	-1	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)[nH+]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH3+])nc2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	mol29927	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
12.81	AttenGpKa training set	-2	-3	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(N)nc2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc([NH-])nc2=O)O[C@@H]1CO	mol29927	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
5.8	AttenGpKa training set	1	0	CN(C)Cc1[nH+]nc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CN(C)Cc1n[nH+]c2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,C[NH+](C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[NH+]C2	CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	mol29928	CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
3.05	AttenGpKa training set	1	0	C/C(=C\C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+])CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C[OH2+],C/C(=C\CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O)CO	C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO	mol29929	C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
9.21	AttenGpKa training set	-1	-2	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO	mol29930	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
12.85	AttenGpKa training set	-3	-4	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1C[O-]	mol29930	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
3.7	AttenGpKa training set	2	1	CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc([NH3+])cc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1	CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1,CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1	mol29931	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
7.5	AttenGpKa training set	1	0	CCOC(=[OH+])C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc([NH3+])cc2)CC1,CCOC(=O)C1(c2ccccc2)CC[NH+](CCc2ccc(N)cc2)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1	mol29931	CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
4.7	AttenGpKa training set	0	-1	CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	CC(=O)[CH-][C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O,[CH2-]C(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O	mol29932	CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
3.59	AttenGpKa training set	1	0	C[C@H](CO)CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](C[OH2+])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([OH2+])[C@H]1O,C[C@H](CO)CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+]	C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29933	CC(CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
8.3	AttenGpKa training set	1	0	CC[C@H](OC(C)=[OH+])C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol29935	CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
8.19	AttenGpKa training set	0	-1	O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I	O=c1[nH]c(=O)n([C@@H]2C[C@H]([O-])[C@H](CO)O2)cc1I,O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](C[O-])O2)cc1I,O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I	mol29936	O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
15.93	AttenGpKa training set	-1	-2	COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	COC(=O)[C@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	mol29937	COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
16.09	AttenGpKa training set	-1	-2	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[n-]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1[O-]	mol5235	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
4.4	AttenGpKa training set	1	0	CC[C@H](CO)Nc1nc([NH2+]Cc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](C[OH2+])Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)[NH2+]c1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,CC[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2[nH+]1,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2[nH+]cn(C(C)C)c2n1	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	mol29938	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
4.9	AttenGpKa training set	0	-1	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O	CCCCC[C@H]([O-])/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1[O-],CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]([O-])C[C@H]1O	mol29939	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
4.5	AttenGpKa training set	0	-1	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1,O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1	O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1,O=C(O)CCC(=O)[N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1	mol29940	O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.94	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)[nH+]cnc32)[C@H](O)[C@@H]1O,O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccccc3)ncnc21,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc[nH+]c32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O	mol29941	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
4.32	AttenGpKa training set	1	0	""	""	mol29942	CN1C[C@@H]2C[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
3.47	AttenGpKa training set	0	-1	COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H]([O-])[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2[O-])cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H]([O-])[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C-](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC,COc1ccc(C(=O)O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1OC	mol29944	COc1ccc(C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
3.85	AttenGpKa training set	1	0	CC[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[OH+])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=[OH+])c(C(=O)O)cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
6.19	AttenGpKa training set	1	0	CC[NH+]1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(O)=[OH+])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CCN(c2cc3c(cc2F)c(=[OH+])c(C(=O)O)cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
7.59	AttenGpKa training set	0	-1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
9.86	AttenGpKa training set	0	-1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
3.35	AttenGpKa training set	2	1	CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO	CCO[P@@](O)(=[OH+])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO	mol29947	CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
2.82	AttenGpKa training set	2	1	CCC[NH+](CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	mol29948	CCCN(CCC)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
5.51	AttenGpKa training set	1	0	CN1COc2c([NH+]3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[NH+]4C)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(O)=[OH+])cn4c3c2OCN4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,CN1CCN(c2c(F)cc3c(=[OH+])c(C(=O)O)cn4c3c2OCN4C)CC1	CN1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[NH+]4C)CC1,CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OCN4C)CC1	mol29951	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1
9.49	AttenGpKa training set	-2	-3	Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1cc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	mol29952	Nc1cc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.93	AttenGpKa training set	1	0	CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3cc(O)ccc3nc2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3[nH+]c2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3[nH+]c2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
8.93	AttenGpKa training set	0	-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3[nH+]c2-1,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1,CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
9.45	AttenGpKa training set	-1	-2	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1,CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1	CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([O-])ccc3nc2-1	mol29953	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
2.78	AttenGpKa training set	0	-1	C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	C[C-](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,C[C@H](Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],C[C@H](Oc1ccccc1)C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol29954	CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)O
5.87	AttenGpKa training set	1	0	O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H]1CCCN1[C@H]2c1ccccc1,O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@H]21,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCC[C@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC[C@H]21	mol29955	O=C1C2C(C(=O)N1Cc1ccc(F)cc1)C(c1ccccc1)N1CCCC21
0.44	AttenGpKa training set	2	1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=P(O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=[OH+])NC(=[OH+])N[C@H]32)[C@H](O)[C@@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1[NH+]=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
0.97	AttenGpKa training set	2	1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]1O,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1[OH2+],O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=P(O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=[OH+])NC(=[OH+])N[C@H]32)[C@H](O)[C@@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1[NH+]=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]1O,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=[OH+])[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H]([OH2+])[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)[C@@H]2N1,O=C1NC(=[OH+])N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,O=C1NC(=[OH+])[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
5.3	AttenGpKa training set	0	-1	O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1	O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1,O=C1NC(=O)[C@@H]2[NH+]=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[O-])[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
12.0	AttenGpKa training set	-3	-4	O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1	O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2[N-]1,O=C1NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])[C@@H]2N1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)[C@@H]2[N-]1,O=C1[N-][C@@H]2[C@@H](N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])[C@@H]2[N-]1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)[C@@H]2N1,O=C1[N-]C(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])[C@@H]2N1	mol29957	O=C1NC(=O)C2N=CN([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
9.65	AttenGpKa training set	-1	-2	CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[n-]c2=O)O[C@@H]1C[O-]	mol29958	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
4.67	AttenGpKa training set	1	0	Cc1ccc(S(=O)(=O)Nc2ccc3[nH+]c(-c4cccn4C)[nH]c3c2)cc1,Cc1ccc(S(=O)(=O)[NH2+]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	mol29959	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1
8.75	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1	Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4cccn4C)[nH]c3c2)cc1,Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[n-]c3c2)cc1	mol29959	Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4cccn4C)[nH]c3c2)cc1
2.69	AttenGpKa training set	1	0	[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	mol29961	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
7.38	AttenGpKa training set	0	-1	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1	N[C@@H](C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1,N[C-](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1	mol29961	N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
5.8	AttenGpKa training set	1	0	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)[nH+]n3)CC2)cc1,CCOC(=O)c1ccc(OCCC2CC[NH+](c3ccc(C)nn3)CC2)cc1,CCOC(=[OH+])c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)n[nH+]3)CC2)cc1	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1	mol29962	CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
7.52	AttenGpKa training set	-2	-3	O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1	O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
3.27	AttenGpKa training set	0	-1	O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
2.34	AttenGpKa training set	1	0	O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=S(=O)(O)c1cc(/N=N/c2cccc(C(O)=[OH+])c2)c(O)c2ncccc12,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1	O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c1,O=C(O)c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1,O=C(O)c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1,O=C([O-])c1cccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c1,O=C([O-])c1cccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c1,O=C([O-])c1cccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c1	mol29964	O=C(O)c1cccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c1
7.46	AttenGpKa training set	-2	-3	O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
3.04	AttenGpKa training set	1	0	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=S(=O)(O)c1cc(/N=N/c2ccc(C(O)=[OH+])cc2)c(O)c2ncccc12,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1	O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
2.82	AttenGpKa training set	1	0	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=S(=O)(O)c1cc(/N=N/c2ccc(C(O)=[OH+])cc2)c(O)c2ncccc12,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1	O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1,O=C(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)cc1,O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])cc1,O=C([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1	mol29965	O=C(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)cc1
9.11	AttenGpKa training set	-2	-3	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
3.94	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
3.15	AttenGpKa training set	0	-1	O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-]	O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccc[nH+]c2c1[O-],O=C(O)c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)O)c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=[NH+]/c1cc(S(=O)(=O)[O-])c2cccnc2c1[O-],O=C([O-])c1ccccc1/[NH+]=N/c1cc(S(=O)(=O)[O-])c2cccnc2c1O,O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=[NH+]/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-],O=C([O-])c1ccccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1O	mol29966	O=C(O)c1ccccc1/N=N/c1cc(S(=O)(=O)O)c2cccnc2c1O
2.92	AttenGpKa training set	1	0	[O-]c1cccc(C[NH2+]c2[nH+]cnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2ncnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)[nH+]cnc32)[C@H](O)[C@@H]1O,[O-]c1cccc(CNc2[nH+]c[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2[nH+]cnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2nc[nH+]c3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O,Oc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](C[OH2+])[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2nc[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O	[O-]c1cccc(CNc2nc[nH+]c3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2[nH+]cnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(C[NH2+]c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,[O-]c1cccc(CNc2ncnc3c2[nH+]cn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O	mol29967	OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O
3.04	AttenGpKa training set	1	0	[O-]c1ccccc1C[NH2+]c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ccccc1C[NH2+]c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1[nH+]cnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)nc[nH+]c32)[C@H](O)[C@@H]1O,[O-]c1ccccc1CNc1[nH+]c[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1C[NH2+]c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1nc[nH+]c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H]([OH2+])[C@@H]1O,Oc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O	[O-]c1ccccc1CNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O,[O-]c1ccccc1C[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[O-]c1ccccc1CNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol29968	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O
7.63	AttenGpKa training set	0	-1	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[n-]2)c1C,COCCCOc1ccnc([CH-]S(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
4.7	AttenGpKa training set	1	0	COCCCOc1ccnc(CS(=O)(=O)c2[nH]c3ccccc3[nH+]2)c1C,COCCCOc1cc[nH+]c(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C,COCCCOc1ccnc(CS(=O)(=[OH+])c2nc3ccccc3[nH]2)c1C	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C	mol29969	COCCCOc1ccnc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1C
6.5	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1,O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H]([OH2+])C1)c1ccc(O)cc1,O=S(=[OH+])(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1,O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1	mol29970	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1
8.05	AttenGpKa training set	1	0	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1,[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
2.33	AttenGpKa training set	2	1	[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1,Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H]([OH2+])CC1,[NH3+]c1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1	Nc1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[C@H](O)CC1,[NH3+]c1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H]([OH2+])CC1	mol29972	Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
9.93	AttenGpKa training set	-1	-2	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H]([O-])CO)c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H](O)[C@@H](O)C[O-])c2cc1C,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H]([O-])[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H]([O-])[C@@H](O)CO)c2cc1C,Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)C[O-])c2cc1C	mol29973	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
3.1	AttenGpKa training set	1	0	CCc1c2c(nc3ccccc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC,CCc1c2c([nH+]c3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29974	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.94	AttenGpKa training set	0	-1	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29974	CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.4	AttenGpKa training set	0	-1	CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-]	mol29975	CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
3.11	AttenGpKa training set	2	1	CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@](O)(=[OH+])O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+]	CCO[P@](O)(=[OH+])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([OH2+])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[OH2+],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO	mol29976	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
12.51	AttenGpKa training set	-2	-3	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-]	CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(N)=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-],CCO[P@@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1CO,CCO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C([NH-])=NC=N[C@@H]32)O[C@@H]1C[O-]	mol29976	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO
3.32	AttenGpKa training set	1	0	CC(=O)N[C@H](Cc1ccc(CC(O)=[OH+])cc1)C(=O)N[C@@H](CC(C)C)C(N)=O,CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=[OH+],CC(=[OH+])N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O,CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=[OH+])N[C@@H](CC(C)C)C(N)=O	CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O	mol29977	CC(=O)NC(Cc1ccc(CC(=O)O)cc1)C(=O)NC(CC(C)C)C(N)=O
3.29	AttenGpKa training set	3	2	COc1ccc[nH+]c1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
5.39	AttenGpKa training set	2	1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
6.22	AttenGpKa training set	1	0	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1nc(=[OH+])c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
9.97	AttenGpKa training set	0	-1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[n-]1,COc1cccnc1CCCC[N-]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
8.6	AttenGpKa training set	1	0	Cc1cc2c(OC[C@H](C[NH2+]C(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=[OH+])c3ccccc3)cccc2[nH]1	Cc1cc2c(OC[C@H](CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1	mol29982	Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
9.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12	O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=O)[N-]Cc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12	mol29984	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12
4.01	AttenGpKa training set	1	0	O=C(NCc1ccc(F)cc1)[C@H]1[C@@H](C(O)=[OH+])[C@@H]2CCCN2[C@H]1c1ccccc1,O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=[OH+])NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12	mol29984	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12
2.55	AttenGpKa training set	1	0	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=[OH+])N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=[OH+])c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(O)=[OH+],CC1(C)S[C@@H]2[C@H](NC(=[OH+])[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
3.42	AttenGpKa training set	-1	-2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O	CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C-](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)[O-],CC1(C)S[C@@H]2[C@H]([N-]C(=O)[C@H](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O,CC1(C)S[C@@H]2[C@H](NC(=O)[C-](C(=O)[O-])c3ccsc3)C(=O)N2[C@H]1C(=O)O	mol29987	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
7.1	AttenGpKa training set	0	-1	COC(=O)[C@H](NC(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C	COC(=O)[C@H](NC(=O)[C@@H](CSO)[N-]C(=O)OCc1ccccc1)C(C)C,COC(=O)[C@H]([N-]C(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C	mol29988	COC(=O)C(NC(=O)C(CSO)NC(=O)OCc1ccccc1)C(C)C
6.58	AttenGpKa training set	-1	-2	COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C@@H](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2	COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C@@H]([O-])C2=O,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1O)O2,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H](O)C2=O,COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
11.97	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
13.87	AttenGpKa training set	-3	-4	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-](O)C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C@@H]([O-])C2=O,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1O)[C-]([O-])C2=O	COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-](O)[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C-]([O-])[C@@H](c1ccccc1O)O2,COc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)[C-]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c(CC=C(C)C)c2c(c1[O-])C(=O)[C@H]([O-])[C@@H](c1ccccc1[O-])O2,COc1c([O-])c2c(c(CC=C(C)C)c1O)O[C@H](c1ccccc1[O-])[C-]([O-])C2=O	mol29990	COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(O)C(c1ccccc1O)O2
4.8	AttenGpKa training set	-1	-2	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)[nH+]1	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	mol29991	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
6.6	AttenGpKa training set	-2	-3	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH3+]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH+]1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])OP(=O)(O)O)O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])O)O2)c(=O)n1,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1,[NH-]c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1,Nc1ccn([C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])O2)c(=O)n1	mol29991	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
1.9	AttenGpKa training set	2	1	CCN(CC)CCN1C(=[OH+])C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CCN(CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
8.16	AttenGpKa training set	1	0	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CCN(CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
9.1	AttenGpKa training set	0	-1	NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O	[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O,NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@@H]1C[C@H]3C=C[C@@H]1C3)[N-]S2(=O)=O	mol29993	NS(=O)(=O)c1cc2c(cc1Cl)NC(C1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
4.5	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3CCCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1	mol29994	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1
3.1	AttenGpKa training set	2	1	Cc1cccc(C[NH+]2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	Cc1cccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Cc1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	mol29996	Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
6.2	AttenGpKa training set	1	0	Cc1cccc(C[NH+]2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,Cc1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	Cc1cccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	mol29996	Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
3.11	AttenGpKa training set	1	0	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=[OH+])n1C2)COC(=O)[C@]3(O)CC,CCc1c2c([nH+]c3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([OH2+])CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=[OH+])[C@]3(O)CC	CCc1c2c([nH+]c3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
8.91	AttenGpKa training set	0	-1	CCc1c2c([nH+]c3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
9.7	AttenGpKa training set	-1	-2	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	CCc1c2c(nc3ccc([O-])cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3([O-])CC	mol29997	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
7.0	AttenGpKa training set	1	0	C[C@H](CN1CCOCC1)C(C(=[OH+])N1CCCC1)(c1ccccc1)c1ccccc1,C[C@H](C[NH+]1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1	mol29998	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
9.27	AttenGpKa training set	0	-1	CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=[NH+][C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=[NH+][C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO	mol30000	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
12.74	AttenGpKa training set	-3	-4	CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-]	CCO[P@](=O)(O)O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H](O)[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1C[O-],CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C([NH-])=N[C@H]32)O[C@@H]1CO,CCO[P@](=O)([O-])O[C@H]1[C@@H]([O-])[C@H](N2C=N[C@@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1C[O-]	mol30000	CCOP(=O)(O)O[C@H]1[C@@H](O)[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO
3.28	AttenGpKa training set	0	-1	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(O)[C-]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O	mol30001	O=C(O)[C@H]1OC(Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O
8.99	AttenGpKa training set	1	0	COc1cc2c(cc1OC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2,COc1cc2c(cc1OC)C(=[OH+])[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	COc1cc2c(cc1OC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	mol30004	COc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2
4.6	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-]	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O
8.1	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-]	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C-]1O	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O
1.65	AttenGpKa training set	1	0	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=[OH+])cc1[C@H](NC(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=[OH+])CC2	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2	mol30006	COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
9.26	AttenGpKa training set	1	0	CC(C)OP(=O)(COCCn1c[nH+]c2cnc(N=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2c[nH+]c(N=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2cnc([NH+]=C(N)N)nc21)OC(C)C,CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)[nH+]c21)OC(C)C,CC(C)OP(=[OH+])(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C	CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C	mol30007	CC(C)OP(=O)(COCCn1cnc2cnc(N=C(N)N)nc21)OC(C)C
7.1	AttenGpKa training set	-1	-2	C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21	C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21	mol30009	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21
11.5	AttenGpKa training set	-3	-4	C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21	C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H](O)[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C-]3C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@@H]3C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@H]([O-])[C@H]21,C[C@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C-]3C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@H](O)[C@H]21	mol30009	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3C(=O)C(C(N)=O)=C(O)CC3C(O)C21
5.97	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	mol30010	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
8.56	AttenGpKa training set	-2	-3	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3C[C@@H]21	mol30010	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
3.94	AttenGpKa training set	0	-1	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C([O-])[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc([O-])c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H]([O-])[C@@H]1O	mol30011	O=C(O)[C@H]1C[C@@H](Oc2ccc3oc4cccc(O)c4c(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O
5.12	AttenGpKa training set	0	-1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[CH-]C(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)[CH-][C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C-]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)[CH-]C[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4[CH-]C(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	mol30012	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
2.9	AttenGpKa training set	1	0	OC[C@H]1O[C@H](On2cnc3[nH+]cnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,O[C@@H]1[C@@H](O)[C@@H](On2cnc3ncnc(NCc4ccccc4)c32)O[C@H](C[OH2+])[C@H]1O,OC[C@H]1O[C@H](On2c[nH+]c3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1O[C@H](On2cnc3nc[nH+]c(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc([NH2+]Cc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H]([OH2+])[C@@H]1O	OC[C@H]1O[C@H](On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O	mol30013	OC[C@H]1OC(On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O
6.3	AttenGpKa training set	1	0	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)[NH+]1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21,CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#[NH+])cc1)N1CCC[C@@H]21	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	mol30014	CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21
5.9	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O,CCN(CC)C(=O)[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O,CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=[OH+]	CCN(CC)C(=O)[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1OC(C)=O	mol30015	CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
4.6	AttenGpKa training set	1	0	CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.1	AttenGpKa training set	0	-1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C-](N)c3ccccc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H]([N-]C(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
7.62	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3[C@H](C[C@H]21)C[NH+]4C,CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=[OH+])OCc4ccccc4)CN3C)c3cccc1c32,CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)C[NH+]3C)c3cccc1c32	CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32	mol30017	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32
11.14	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	mol30018	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CCCN32)cc1
4.47	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCC[NH+]32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CCCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CCCN32)cc1	mol30018	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CCCN32)cc1
3.3	AttenGpKa training set	1	0	[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CC[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1	mol30019	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](F)CCN32)cc1
3.3	AttenGpKa training set	1	0	[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30020	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1
3.1	AttenGpKa training set	0	-1	CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O	CCOC(=O)C(c1c([O-])c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,CCOC(=O)[C-](c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O	mol30021	CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
6.52	AttenGpKa training set	1	0	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[NH+]1C,COc1ccc2c(c1OC)C(=[OH+])O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	mol30024	COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
2.83	AttenGpKa training set	3	2	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])c[nH+]1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
5.93	AttenGpKa training set	2	1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
8.27	AttenGpKa training set	1	0	Cc1ccc(Cc2c[nH]c([NH2+]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(C[NH+](C)C)o3)nc2=O)cn1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
9.64	AttenGpKa training set	0	-1	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1	Cc1ccc(Cc2c[n-]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1,Cc1ccc(Cc2c[nH]c([N-]CCSCc3ccc(CN(C)C)o3)nc2=O)cn1	mol30025	Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1
9.85	AttenGpKa training set	1	0	CCCOP(=[OH+])(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)[nH+]c(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1c[nH+]c2c(N)nc(N=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)nc([NH+]=C(N)N)nc21)OCCC,CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)[nH+]c21)OCCC,CCCOP(=O)(COCCn1cnc2c([NH3+])nc(N=C(N)N)nc21)OCCC	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC	mol30027	CCCOP(=O)(COCCn1cnc2c(N)nc(N=C(N)N)nc21)OCCC
15.3	AttenGpKa training set	0	-1	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([n-]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	mol30028	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21
3.4	AttenGpKa training set	1	0	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,O=C([CH-]c1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12	mol30029	O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12
8.9	AttenGpKa training set	-2	-3	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21	mol30030	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21
6.8	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[CH-][C@@H]3[C@@H](O)[C@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H](O)[C@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3[C@@H]([O-])[C@H]21	mol30030	CC1(O)c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)CC3C(O)C21
4.2	AttenGpKa training set	1	0	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#[NH+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C#N)cc1	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1	mol30031	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C#N)cc1
4.14	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1	mol30032	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@@H](O)CCN32)cc1
11.09	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol30033	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](O)CN32)cc1
3.85	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1	mol30033	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](O)CN32)cc1
11.28	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CC[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](O)CCN32)cc1	mol30034	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](O)CCN32)cc1
4.19	AttenGpKa training set	2	1	N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H]([OH2+])CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,NC(=[NH2+])c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1,N=C(N)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1	mol30035	N=C(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3[C@@H](O)CC[N@]23)cc1
11.01	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	mol30036	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](O)CN32)cc1
3.85	AttenGpKa training set	2	1	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H]([OH2+])CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](O)CN32)cc1	mol30036	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](O)CN32)cc1
9.56	AttenGpKa training set	-2	-3	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
6.62	AttenGpKa training set	-1	-2	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)[N-][C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)[N-][C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[n-]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1,Cc1ccc(S(=O)(=O)NC(=O)[N-]CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)[O-])cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
2.56	AttenGpKa training set	2	1	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1	Cc1ccc(S(=O)(=O)NC(=[OH+])NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=[OH+])N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(O)=[OH+])cc1,Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)O)cc1	mol30038	Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
2.14	AttenGpKa training set	2	1	CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1	CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(O)=[OH+])=C(COC(N)=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
11.3	AttenGpKa training set	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC([NH-])=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
11.19	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30040	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3N2CCC3(F)F)cc1
2.68	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30040	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3N2CCC3(F)F)cc1
11.22	AttenGpKa training set	1	0	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30041	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](F)CCN32)cc1
3.34	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CC[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3[C@H](F)CCN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@H](F)CCN32)cc1	mol30041	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@H](F)CCN32)cc1
11.25	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	mol30042	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1
3.25	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@@H](F)CN32)cc1	mol30042	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@@H](F)CN32)cc1
11.19	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	mol30043	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](F)CN32)cc1
3.27	AttenGpKa training set	2	1	NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3C[C@H](F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)C[NH+]32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3C[C@H](F)CN32)cc1	mol30043	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3C[C@H](F)CN32)cc1
7.45	AttenGpKa training set	1	0	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H]([OH2+])[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2[OH2+])[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)[NH+](C)C1,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H]([OH2+])[C@H]2O)[C@H](C)Cl)N(C)C1,CCC[C@@H]1C[C@@H](C(=[OH+])N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1	mol30044	CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
4.1	AttenGpKa training set	0	-1	[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1[O-],[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,Nc1[nH+]ccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]1O,[NH3+]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,[NH3+]c1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]1O,Nc1nccc2c1[nH+]cn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH-]c1nccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[NH3+]c1[nH+]ccc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol30045	Nc1nccc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
3.15	AttenGpKa training set	0	-1	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC([NH-])=O)CS[C@@H]21,CO[C@@]1(NC(=O)[CH-]c2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,CO[C@@]1([N-]C(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21	mol30046	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
2.0	AttenGpKa training set	2	1	[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=[OH+])N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,[NH+]#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)CN32)cc1,N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@@H]3O)[C@@H]3CC(F)(F)C[NH+]32)cc1	mol30047	N#Cc1ccc([C@H]2[C@@H]3C(C(=O)N(Cc4ccc(F)cc4)C3O)[C@@H]3CC(F)(F)CN32)cc1
4.7	AttenGpKa training set	1	0	CCCCC1=NC2(CCCC2)C(=[OH+])N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol30048	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
6.0	AttenGpKa training set	1	0	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#[NH+])cc1)N1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)[NH+]1CCC[C@@H]21,CC(C)[C@@H]1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21	mol30049	CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C#N)cc1)N1CCC[C@@H]21
8.32	AttenGpKa training set	0	-1	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)OCC[NH+]1CCOCC1)C(=O)OC2	COc1c(C)c2c(c([O-])c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2	mol30050	COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2
2.7	AttenGpKa training set	0	-1	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,Cc1o[nH+]c(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],Cc1onc(-c2ccccc2Cl)c1C(=O)[N-][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	mol30051	Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
4.9	AttenGpKa training set	-1	-2	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)O)C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)[O-])C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C	mol30052	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
3.9	AttenGpKa training set	0	-1	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH+][nH]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH+]n[nH]2)cc1)[C@H](C(=O)[O-])C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)O)C(C)C,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)[O-])C(C)C	mol30052	CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
5.09	AttenGpKa training set	0	-1	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C,C[C@H](CCC(=O)[N-]C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	mol30053	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
11.07	AttenGpKa training set	1	0	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30054	CO[C@@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
4.15	AttenGpKa training set	2	1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@@H]1CCN2[C@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@@H]1CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@@H]1CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30054	CO[C@@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
11.2	AttenGpKa training set	1	0	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30055	CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.68	AttenGpKa training set	2	1	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1	CO[C@H]1CC[NH+]2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=[OH+])[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1,CO[C@H]1CCN2[C@@H]1[C@@H]1C(=[OH+])N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1	mol30055	CO[C@H]1CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
10.9	AttenGpKa training set	1	0	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.68	AttenGpKa training set	2	1	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	CO[C@H]1C[C@@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1	mol30056	CO[C@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
10.9	AttenGpKa training set	1	0	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30057	CO[C@@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
3.64	AttenGpKa training set	2	1	CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1	CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)N2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)[NH+]2C1,CO[C@@H]1C[C@H]2[C@@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1	mol30057	CO[C@@H]1CC2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(=N)N)cc3)N2C1
7.1	AttenGpKa training set	1	0	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)[NH+]=C(NC2CC2)N1,COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@]1(Cl)NC(NC2CC2)=NC(NC(C)C)=[NH+]1,COc1ccc2c(c1)O[C@@H](O)C(=[OH+])N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1	mol30058	COc1ccc2c(c1)OC(O)C(=O)N2OC1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1
5.5	AttenGpKa training set	-1	-2	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,[NH-]c1nc([NH-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
5.61	AttenGpKa training set	-1	-2	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,[NH-]c1nc([NH-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
4.53	AttenGpKa training set	0	-1	Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c([NH3+])[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1	Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,[NH-]c1nc(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,[NH-]c1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
3.22	AttenGpKa training set	1	0	Nc1[nH+]c([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc12,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH+]c2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)[nH+]c12,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1	Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)c[nH+]c2n1,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)[nH+]c2c(N)[nH+]1,[NH3+]c1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2ncc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(N)[nH+]1,Nc1nc(N)c2[nH+]c(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc12,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc(N)c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(N)[nH+]1,Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1,Nc1nc([NH3+])c2nc(C[NH2+]c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])nc2[nH+]cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc([NH3+])nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)nc12,Nc1nc([NH3+])[nH+]c2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc12,Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c([NH3+])[nH+]1,Nc1nc(N)c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c[nH+]c2n1,Nc1nc([NH3+])c2[nH+]c(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1,Nc1nc([NH3+])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)cnc2n1,Nc1[nH+]c(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2[nH+]1	mol30059	Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
7.7	AttenGpKa training set	1	0	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C,CC1=C(C(N)=O)C(=[OH+])[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2([OH2+])C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=[OH+])C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1N(C)C,CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@H]2[C@@H]1[NH+](C)C	mol30060	CC1=C(C(N)=O)C(=O)[C@@]2(O)C(C)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
3.09	AttenGpKa training set	3	2	Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=[OH+])cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
4.06	AttenGpKa training set	2	1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=[OH+])cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
6.13	AttenGpKa training set	1	0	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)c[nH+]1,Cc1ccc(Cc2c[nH]c(NCCCCc3[nH+]cc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=[OH+])cn1,Cc1ccc(Cc2c[nH]c([NH2+]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)[nH+]c2=O)cn1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
9.93	AttenGpKa training set	0	-1	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	Cc1ccc(Cc2c[nH]c([N-]CCCCc3ncc(Br)cc3C)nc2=O)cn1,Cc1ccc(Cc2c[n-]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1	mol30061	Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1
5.2	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21,O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@@H]1CCCN1[C@H]2c1ccc(Br)cc1,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol30063	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21
4.7	AttenGpKa training set	1	0	O=C1[C@@H]2[C@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21,O=C1[C@H]2[C@@H](C(=[OH+])N1Cc1ccc(F)cc1)[C@@H]1CCCN1[C@H]2c1ccc(Br)cc1,O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]21	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(Br)cc1)N1CCC[C@@H]21	mol30064	O=C1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)C(c1ccc(Br)cc1)N1CCC[C@@H]21
3.8	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=[OH+])=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[OH2+],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=[OH+])C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([OH2+])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
5.5	AttenGpKa training set	0	-1	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
7.2	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)[C@]1([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O	mol30065	Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C1C2O
4.0	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=[OH+])=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=[OH+])C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([OH2+])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
5.1	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=[OH+])=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=[OH+])C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([OH2+])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
8.4	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1[NH+](C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H]([O-])C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C([NH-])=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C-]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C([O-])[C@H]1N(C)C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C([O-])[C@H]1[NH+](C)C,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C-]([O-])C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	mol30066	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)=C(O)C1N(C)C
7.6	AttenGpKa training set	-1	-2	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
9.2	AttenGpKa training set	-1	-2	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([O-])[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
3.5	AttenGpKa training set	1	0	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H]([OH2+])[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=[OH+])=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=[OH+])C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3([OH2+])C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=[OH+])C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	C=C1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12,C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	mol30067	C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
3.6	AttenGpKa training set	1	0	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=[OH+],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=[OH+])C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=[OH+])O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([OH2+])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
5.2	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
7.8	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C-](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@]1(O)C[C@H](N(C)C)C([O-])=C(C(N)=O)C1=O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@]1([O-])C[C@H](N(C)C)C(O)=C(C([NH-])=O)C1=O	mol30068	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1(O)CC(N(C)C)C(O)=C(C(N)=O)C1=O
11.12	AttenGpKa training set	1	0	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	mol30069	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CC(F)(F)CN32)cc1
2.0	AttenGpKa training set	2	1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1,N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN32)cc1	mol30069	N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3CC(F)(F)CN32)cc1
9.56	AttenGpKa training set	-3	-4	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2C[C@H](CO[P@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1	mol30070	Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
2.0	AttenGpKa training set	1	0	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)C[NH+]32)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@@H]3[C@H]3CC(F)(F)CN32)cc1,NC(=[OH+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H]3CC(F)(F)CN32)cc1	mol30071	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)C3[C@H]3CC(F)(F)CN32)cc1
2.0	AttenGpKa training set	1	0	NC(=O)c1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[NH+]2CCC3(F)F)cc1,NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3N2CCC3(F)F)cc1,NC(=[OH+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3N2CCC3(F)F)cc1	mol30072	NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)C3[C@@H]3N2CCC3(F)F)cc1
9.58	AttenGpKa training set	-2	-3	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(=O)[n-]c2=O)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	mol30074	CCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCC
3.35	AttenGpKa training set	1	0	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
7.82	AttenGpKa training set	-1	-2	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
9.57	AttenGpKa training set	-3	-4	CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12	mol30075	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
5.9	AttenGpKa training set	0	-1	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)[N-]C3CCCCC3)cc2)cn1,Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1	mol30076	Cc1cnc(C(=O)OCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
6.0	AttenGpKa training set	1	0	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C#N)cc2)cc1,COc1ccc(CN2C(=[OH+])[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1,COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#[NH+])cc2)cc1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1	mol30078	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2CC(F)F)[C@@H]2CCCN2[C@H]3c2ccc(C#N)cc2)cc1
3.79	AttenGpKa training set	0	-1	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H]([O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)[N-]C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H]([O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H]([O-])[C@]12C	mol30079	C[C@H](CCC(=O)NC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
5.575	AttenGpKa training set	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1,CCOC(=[OH+])C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#[NH+])(c2ccccc2)c2ccccc2)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	mol30080	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
7.15	AttenGpKa training set	1	0	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2,CCCOc1cc2c(cc1OCCC)C(=[OH+])[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	mol30081	CCCOc1cc2c(cc1OCCC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2
1.96	AttenGpKa training set	2	1	CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
3.38	AttenGpKa training set	1	0	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(O)=[OH+])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
7.94	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)c2cncc(Br)c2)C[C@@H]2c3cccc4c3[C@@H](C[C@H]21)C[NH+]4C,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=[OH+])c4cncc(Br)c4)CN3C)c3cccc1c32,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)C[NH+]3C)c3cccc1c32,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4c[nH+]cc(Br)c4)CN3C)c3cccc1c32	CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32	mol30083	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32
5.62	AttenGpKa training set	-1	-2	CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
4.53	AttenGpKa training set	0	-1	CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH-])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH-])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
3.22	AttenGpKa training set	1	0	CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)nc(N)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH+]c(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)[nH+]c(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc([NH3+])nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH+]c(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3nc(N)nc([NH3+])c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30084	CN(C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
2.55	AttenGpKa training set	0	-1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	mol30085	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
6.04	AttenGpKa training set	-1	-2	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)[CH-]OP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])[O-],C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3C[CH-]C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)(O)O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1([O-])C(=O)COP(=O)([O-])O,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H]([O-])C[C@]2(C)[C@]1(O)C(=O)[CH-]OP(=O)(O)O	mol30085	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
8.14	AttenGpKa training set	-2	-3	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
5.05	AttenGpKa training set	-1	-2	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-]	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
3.5	AttenGpKa training set	0	-1	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH-])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[n-]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
2.29	AttenGpKa training set	1	0	CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=[OH+])c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=[OH+])c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(O)=[OH+])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(O)=[OH+],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O,CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)O,CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)[nH+]c(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2c[nH+]c3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc([NH2+]Cc2cnc3[nH]c(N)[nH+]c(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3[nH+]2)cc1)[C@@H](CCC(=O)[O-])C(=O)[O-],CN(C(=O)c1ccc(NCc2cnc3[nH]c([NH3+])nc(=O)c3n2)cc1)[C@@H](CCC(=O)[O-])C(=O)O	mol30086	CN(C(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)[C@@H](CCC(=O)O)C(=O)O
2.8	AttenGpKa training set	2	1	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=[OH+])[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3([OH2+])C(O)=C1C2=O	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
5.0	AttenGpKa training set	1	0	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=[OH+])[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([OH2+])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=[OH+],CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=[OH+])C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,C[NH+](C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
9.5	AttenGpKa training set	-2	-3	CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
7.8	AttenGpKa training set	-1	-2	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,C[NH+](C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc([NH+](C)C)c4C[C@H]3C[C@@H]12,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C([O-])=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc([O-])c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3(O)C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C([NH-])=O)C(=O)[C@@]3([O-])C(O)=C1C2=O,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C-](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C([O-])=C1C2=O	mol30087	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
3.4	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]3C[C@H](F)CN32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)C[NH+]32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1	mol30088	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C[C@H](F)CN32)cc1
7.35	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
3.06	AttenGpKa training set	0	-1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
0.3	AttenGpKa training set	1	0	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
-0.96	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2ncccc12,O=S(=O)(O)c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3[O-])ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/[NH+]=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3[O-])ccc2c1,O=S(=O)([O-])c1ccc2cc(/[NH+]=[NH+]/c3cc(S(=O)(=O)[O-])c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccc[nH+]c4c3O)ccc2c1,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc3cc(S(=O)(=O)O)ccc3c2)c(O)c2[nH+]cccc12,O=S(=O)(O)c1ccc2cc(/N=[NH+]/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1	mol30089	O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
6.98	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12	O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
2.94	AttenGpKa training set	0	-1	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12	O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
0.08	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2ncccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1cc(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
-1.37	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12	O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2[O-])c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c([O-])c2[nH+]cccc12,O=S(=O)([O-])c1cc(/N=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)[O-])c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2ncccc12,O=S(=O)(O)c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12,O=S(=O)(O)c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1cc(/[NH+]=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(O)c2[nH+]cccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2O)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2cc(S(=O)(=O)O)c3ccc[nH+]c3c2[O-])c2ccccc12	mol30090	O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c3cccnc3c2O)c2ccccc12
5.5	AttenGpKa training set	1	0	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCC[NH+]32)cc1,N#Cc1ccc([C@H]2[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1,[NH+]#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1	mol30091	N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@](O)(C(F)(F)F)[C@H]3[C@@H]3CCCN32)cc1
9.0	AttenGpKa training set	0	-1	COc1ccc(Cl)c([NH2+]c2ncnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1,COc1ccc(Cl)c(Nc2nc[nH+]c3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2[nH+]cnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CC[NH+](C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c(Nc2ncnc3cc(OC[NH+]4CCN(C)CC4)c(OC)c([O-])c23)c1	COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c([O-])c23)c1,COc1ccc(Cl)c([N-]c2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1	mol30092	COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)c(O)c23)c1
3.56	AttenGpKa training set	1	0	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	mol30093	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
7.8	AttenGpKa training set	-1	-2	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C([O-])[C@]3([O-])C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3([O-])C(=O)C(C([NH-])=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C-]([N+](C)(C)C)[C@@H]3C[C@@H]21,C[C@@]1([O-])c2cccc([O-])c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C([NH-])=O)=C(O)[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21	mol30094	C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@@H]21
4.01	AttenGpKa training set	1	0	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12,O=C(O)[C@@H]1[C@H](C(=[OH+])NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C(NCc1ccc(F)cc1)[C@H]1[C@@H](C(O)=[OH+])[C@@H]2CCCN2[C@H]1c1ccc(Br)cc1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	mol30095	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
9.32	AttenGpKa training set	0	-1	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12	O=C(O)[C@@H]1[C@H](C(=O)[N-]Cc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12,O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12	mol30095	O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12
3.49	AttenGpKa training set	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([OH2+])[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([OH2+])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
7.55	AttenGpKa training set	-1	-2	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
9.24	AttenGpKa training set	-2	-3	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	mol30096	CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
5.1	AttenGpKa training set	0	-1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	C[C@]12C[CH-]C(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)[CH-]OC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2([O-])C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1[CH-]C[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H]([O-])C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O	mol30097	C[C@]12CCC(=O)C=C1CC[C@@H]1C3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@H](O)[C@H]12
10.95	AttenGpKa training set	1	0	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21	mol30098	COC1(OC)CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.25	AttenGpKa training set	2	1	COC1(OC)CC[NH+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=[OH+])N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21,COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=[OH+])[C@H]3[C@@H]21	mol30098	COC1(OC)CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1
3.82	AttenGpKa training set	1	0	CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@@](O)(=[OH+])OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@](O)(=[OH+])OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC	CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=[NH+][C@H]32)C[C@@H]1O[P@@](=O)([O-])OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC	mol30099	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)C[C@@H]1OP(=O)(O)OCC
-1.46	AttenGpKa training set	2	1	CCOc1ccc([NH+](C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1,CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=[OH+])OC)cc4C3(C)C)cc2)cc1	CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1	mol30100	CCOc1ccc(N(C)c2ccc(/C=C/C3=[N+](C)c4ccc(C(=O)OC)cc4C3(C)C)cc2)cc1
5.56	AttenGpKa training set	0	-1	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H]([O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	mol30101	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
5.6	AttenGpKa training set	1	0	COc1ccc(CN2C(=[OH+])[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1,COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#[NH+])cc3)[C@@]2(O)C(F)(F)F)cc1,COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCC[NH+]4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1	mol30102	COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C#N)cc3)[C@@]2(O)C(F)(F)F)cc1
9.11	AttenGpKa training set	1	0	CC(C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1[NH2+]c1ccc(Cl)cc1,CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3[nH+]c-2cc1Nc1ccc(Cl)cc1	CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1	mol30103	CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
7.5	AttenGpKa training set	0	-1	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1[NH+](C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	mol30104	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
9.4	AttenGpKa training set	-1	-2	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C	COC1=C(C([NH-])=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C-]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4[C@@](C)([O-])[C@@H]3C[C@H]2[C@@H]1N(C)C,COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c([O-])cccc4[C@@](C)(O)[C@@H]3C[C@H]2[C-]1N(C)C	mol30104	COC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
4.35	AttenGpKa training set	-1	-2	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH3+])nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)C[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC	mol30105	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(O)OCC
1.5	AttenGpKa training set	1	0	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=[OH+])N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=[OH+])[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(O)=[OH+])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,[NH3+]c1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(O)=[OH+])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=[OH+])[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
5.12	AttenGpKa training set	-1	-2	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
10.39	AttenGpKa training set	-2	-3	[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[N-]2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[N-]2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
3.59	AttenGpKa training set	0	-1	[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,[NH3+]c1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)[NH2+]C[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)N2C=O	Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1)CN2,[NH-]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)[N-][C@@H](CCC(=O)O)C(=O)O)cc1)CN2,[NH3+]c1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C[NH2+]2,Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,Nc1[nH]c(=O)c2c([nH+]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1)CN2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C[N-]2,Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](C[NH2+]c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	mol30106	Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
2.72	AttenGpKa training set	1	0	C[C@@H](O)[C@H]1C(=[OH+])N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([OH2+])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(O)=[OH+])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=[OH+])Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(O)=[OH+])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
3.94	AttenGpKa training set	0	-1	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
7.06	AttenGpKa training set	-1	-2	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12	C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)[N-]c4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12,C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)[C@H](C)[C@H]12	mol30107	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
3.3	AttenGpKa training set	1	0	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@H]3C[C@@H]12	CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol30110	CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
3.1	AttenGpKa training set	1	0	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=[OH+])c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=[OH+])C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
6.7	AttenGpKa training set	0	-1	C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
8.3	AttenGpKa training set	-2	-3	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(=O)C[C@H]([C@]3(C)OC(=O)c4c([O-])ccc(Cl)c43)C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(=O)[CH-][C@H]([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12	mol30111	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)CC([C@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@@H]12
3.36	AttenGpKa training set	1	0	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)[nH+]1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc([NH-])n1	mol30112	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1
6.25	AttenGpKa training set	1	0	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=[OH+])OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=[OH+])[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1,CCOC(=[OH+])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	CCOC(=O)[C@H](Cc1ccc([O-])cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol30113	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
11.89	AttenGpKa training set	-5	-6	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
10.17	AttenGpKa training set	-3	-4	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
8.96	AttenGpKa training set	-3	-4	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-]	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1[O-]	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
7.22	AttenGpKa training set	-1	-2	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
6.52	AttenGpKa training set	-1	-2	COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O	COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c([O-])cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2CO)ccc1[O-],COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc([O-])c5C(=O)[C@H]4O)cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)cc3[C@@H]2CO)ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4[O-])cc3[C@@H]2C[O-])ccc1O,COc1cc([C@@H]2Oc3c(O)cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])cc3[C@@H]2CO)ccc1O	mol30114	COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O
12.26	AttenGpKa training set	-4	-5	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
10.71	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
9.66	AttenGpKa training set	-2	-3	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
7.78	AttenGpKa training set	0	-1	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
6.64	AttenGpKa training set	-1	-2	""	""	mol30115	COc1cc([C@@H]2[C@H]3CO[C@]4(O)C(=O)[C@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@H]34)ccc1O
11.66	AttenGpKa training set	-3	-4	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-]	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
9.57	AttenGpKa training set	-2	-3	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-]	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
8.77	AttenGpKa training set	0	-1	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
7.0	AttenGpKa training set	-1	-2	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4[O-])ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc([O-])c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C-]4[O-])ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C-]4O)ccc3O[C@@H]2CO)ccc1O	mol30116	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
9.5	AttenGpKa training set	-4	-5	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1	mol30117	O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
6.45	AttenGpKa training set	-3	-4	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1	O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)(O)O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2[O-])c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	mol30117	O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.2	AttenGpKa training 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+])[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]3O)[C@@H]([NH3+])C[C@H]2N)O[C@H](CO)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2N)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1[OH2+],N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])O[C@H](CO)[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](N)C[C@H]2[NH3+])O[C@H](CO)[C@H]1O,N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[OH2+])[C@@H](N)C[C@H]2N)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H]([OH2+])[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](C[OH2+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C[OH2+])[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2[NH3+])[C@H]([OH2+])[C@@H](O)[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H]([OH2+])[C@H]([NH3+])[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H]([OH2+])[C@@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3[OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H]([OH2+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]([NH3+])C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1[OH2+],N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[OH2+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3[OH2+])[C@H](N)C[C@@H]2N)[C@H]([OH2+])[C@@H](O)[C@@H]1O	mol30118	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
9.59	AttenGpKa training set	-1	-2	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC	CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC([NH-])=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)[N-]C([NH-])=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC	mol30119	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)C[C@@H]1OP(=O)(O)OCC
10.12	AttenGpKa training set	-2	-3	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)C[C@@H]1O[P@](=O)([O-])OCC	mol30121	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OCC
9.26	AttenGpKa training set	-2	-3	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H]([c-]2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC	mol30122	CCOCOP(=O)(O)OC[C@H]1O[C@@H](C2C=CC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
4.25	AttenGpKa training set	-1	-2	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH3+])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc([NH-])nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC	mol30123	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
6.02	AttenGpKa training set	1	0	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1
4.61	AttenGpKa training set	2	1	[NH3+]c1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2[nH+]c3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	Nc1ccc(-c2nc3cc4[nH+]c(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1,Nc1ccc(-c2nc3cc4nc(-c5ccc([NH3+])cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1	mol30124	Nc1ccc(-c2nc3cc4nc(-c5ccc(N)cc5)n(-c5ccccc5)c4cc3n2-c2ccccc2)cc1
4.88	AttenGpKa training set	2	1	Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,[NH3+]c1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	Nc1cccc(-c2nc3cc4[nH+]c(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2nc3cc4nc(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1
4.08	AttenGpKa training set	4	3	[NH3+]c1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	[NH3+]c1cccc(-c2nc3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1,Nc1cccc(-c2[nH+]c3cc4[nH+]c(-c5cccc([NH3+])c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1	mol30125	Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1
1.76	AttenGpKa training set	1	0	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-],COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc([O-])cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	mol30126	COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
5.36	AttenGpKa training set	0	-1	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]	mol30127	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
8.39	AttenGpKa training set	0	-1	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O,COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]	mol30127	COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
5.99	AttenGpKa training set	0	-1	COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C-](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-],COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[O-])cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2[O-])O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,COc1cc(C(=O)[C@@H](/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]2O)cc(OC)c1O	mol30128	COc1cc(C(=O)C(/C=C2\CC=C(O)C=C2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
4.64	AttenGpKa training set	1	0	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H]([OH2+])[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=[OH+])c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=[OH+],CC(=[OH+])[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1([OH2+])Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	mol30129	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
5.34	AttenGpKa training set	0	-1	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2C[O-])ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc([O-])c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C([O-])(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1[O-],COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4[O-])ccc3O[C@@H]2CO)ccc1O	mol30130	COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(O)(O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O
11.0	AttenGpKa training set	-4	-5	Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc(O)c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65	Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65	mol30133	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
14.0	AttenGpKa training set	-4	-5	Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc(O)c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc(O)c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65	Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c(O)cc([O-])c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65,Cc1cc([O-])c2c(=O)c3c([O-])cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c([O-])cc(C)c8c1c2c(c34)c(c78)c65	mol30133	Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65
9.77	AttenGpKa training set	-2	-3	CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC	CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)(O)OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O[P@](=O)([O-])OCC,CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O[P@](=O)([O-])OCC	mol30134	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC
7.2	AttenGpKa training 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[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
9.5	AttenGpKa training set	-4	-5	O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc[nH+]c32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O	O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1O,O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1[O-],O=P(O)(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O,O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H]([O-])[C@@H]1[O-],O=P([O-])(O)O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H]([O-])[C@@H]1[O-]	mol30136	O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O
6.3	AttenGpKa training set	1	0	CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=[OH+])n1C)C(=O)O,CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(O)=[OH+],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c(=O)n1C)C(=O)O,CC(=[OH+])N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H]([OH2+])[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O,CC(=O)N[C@@H](CCCC/N=C/C=C/[NH2+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/N=C/C=C/Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-],CC(=O)N[C@@H](CCCC/[NH+]=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)[O-]	mol30137	CC(=O)NC(CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O
9.4	AttenGpKa training set	-2	-3	COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-]	COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H](O)[C@H]3O)C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H](O)[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]([O-])[C@H]3[O-])C=C3C([O-])=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](C[O-])[C@@H]([O-])[C@H]([O-])[C@H]3O)C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1O,COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3([O-])O2)cc(OC)c1[O-],COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H]([O-])[C@H](O)[C@H]3[O-])C=C3C(O)=CC(O)=C[C@@]3(O)O2)cc(OC)c1[O-]	mol30138	COc1cc(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3(O)O2)cc(OC)c1O
3.73	AttenGpKa training set	-1	-2	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2c[nH+]c3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)[nH+]cnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC	CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1O[P@@](=O)(O)OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC,CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1O[P@@](=O)(O)OCC	mol30139	CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OCC
3.33	AttenGpKa training set	2	1	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(=[OH+])NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([OH2+])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
7.16	AttenGpKa training set	0	-1	CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
9.43	AttenGpKa training set	-2	-3	CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NC[NH+]2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12	CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])cccc4[C@@H]([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(=O)[N-]CN2CCCC2)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@@H](O)[C@H]3C[C@@H]12	mol30140	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12
3.1	AttenGpKa training set	1	0	CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH3+])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH-])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([CH-][n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	mol30141	CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1
4.45	AttenGpKa training set	1	0	CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1[nH+]c2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(O)=[OH+])cc1	CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	mol30142	CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
5.35	AttenGpKa training set	0	-1	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H]([O-])[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H]([O-])[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-]	mol30143	CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O
3.3	AttenGpKa training set	0	-1	[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1	[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH3+]c1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]3O)c2[nH+]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH3+]c1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2ncn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2[nH+]1,Nc1[nH]c(=O)c2[nH+]cn([C@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
6.5	AttenGpKa training set	-3	-4	Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH3+]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
9.3	AttenGpKa training set	-4	-5	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1	[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H](O)[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)(O)O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)(O)O)[C@H]([O-])[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])O)[C@H]([O-])[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@H]([O-])[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]([O-])[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[n-]1	mol30144	Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
9.4	AttenGpKa training set	1	0	CN1CCC(COc2cc(OC3CCOCC3)c3c([NH2+]c4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,C[NH+]1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)[nH+]cnc3c2)CC1,CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)nc[nH+]c3c2)CC1	CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1	mol30146	CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
4.99	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H]([OH2+])[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=[OH+])C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1	mol30147	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1C[C@H](N)[C@H](O)[C@H](C)O1
8.2	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=[OH+])C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H]([OH2+])[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	mol30148	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1
6.75	AttenGpKa training set	0	-1	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1[NH+](C)C	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	mol30150	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
8.85	AttenGpKa training set	-1	-2	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C([NH-])=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]2[C-]1N(C)C,CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2([O-])C(OC(C)=O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@@H]3C[C@@H]2[C@H]1N(C)C	mol30150	CC(=O)OC1=C(C(N)=O)C(=O)[C@@]2(O)C(OC(C)=O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC2C1N(C)C
6.4	AttenGpKa training set	1	0	Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4cc[nH+]cc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2,Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2	Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2	mol30152	Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2
4.3	AttenGpKa training set	1	0	CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=[OH+])C(C)=C2CC)c(C)c1CCC(=O)O,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(O)=[OH+],CCC1=C(C)C(/C=C2\NC(=[OH+])C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3\NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CC)=C1C,CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O	mol30154	CCC1=C(C)C(/C=C2\NC(=O)C(C)=C2CC)=N/C1=C\c1[nH]c(/C=C2\NC(=O)C(C)=C2CC)c(C)c1CCC(=O)O
4.92	AttenGpKa training set	1	0	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@]([OH2+])(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=[OH+])CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=[OH+])c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)C[OH2+])C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H]([OH2+])[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=[OH+])C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)O1,COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1,COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H]([NH3+])O1	mol30155	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1O[C@@H](C)[C@@H](O)[C@@H](N)O1
2.19	AttenGpKa training set	2	1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=[OH+])N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(O)=[OH+])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(O)=[OH+],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=[OH+])[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-]	mol30159	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O
3.98	AttenGpKa training set	0	-1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)[nH+]1)C(=O)[O-],CC(C)(O/[NH+]=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH3+])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C-]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc([NH-])n1)C(=O)O,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=C([CH-][n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O,CC(C)(O/N=C(\C(=O)[N-][C@@H]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)[O-],CC(C)(O/N=C(\C(=O)N[C-]1C(=O)[C@@H]2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	mol30160	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)C2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]21)c1csc(N)n1)C(=O)O
3.5	AttenGpKa training set	2	1	CCCCCCC(=[OH+])OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCC[NH+]1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol30162	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8.2	AttenGpKa training set	1	0	CCCCCCC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=[OH+])OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,CCCCCCC(=O)OCCN1CCN(CCC[NH+]2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1	mol30162	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
6.3	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O	Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H]([NH+](C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C-](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#[NH+])=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1([O-])C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2[O-],Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C([O-])[C@H](N(C)C)[C@H]1[C@@H]2O,Cc1c2c(c([O-])c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)[C@]1(O)C(=O)C(C#N)=C(O)[C@H](N(C)C)[C@H]1[C@@H]2O	mol30163	Cc1c2c(c(O)c3c(OS(=O)(=O)c4ccccc4)cccc13)C(=O)C1(O)C(=O)C(C#N)=C(O)C(N(C)C)C1C2O
5.086666667	AttenGpKa training set	-1	-2	CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	mol30165	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
5.923333333	AttenGpKa training set	-1	-2	CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C-]3C(=O)C=C4[C-]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C-]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C,CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C-]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C	mol30165	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
12.88	AttenGpKa training set	-1	-2	NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1	[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3[O-])[C@@H]2O)c(=O)n1,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2[O-])c(=O)n1,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]c1ccn([C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H]([O-])[C@H]3O)[C@@H]2O)c(=O)n1,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc([NH-])nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]c1ccn([C@H]2O[C@@H](C[O-])[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(N)=NC=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)n1	mol30167	NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O
12.7	AttenGpKa training set	-2	-3	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O	[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H]([O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[n-]c3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1[O-]	mol30168	NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@H]2CO)[C@H](O)[C@@H]1O
6.89	AttenGpKa training set	1	0	CC[C@@H](C)[C@H]1C(=[OH+])N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=[OH+])N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=[OH+])[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12	CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2([O-])O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4[NH+](C)C3)(C(C)C)C(=O)N12,CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	mol30169	CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
6.68	AttenGpKa training set	1	0	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=[OH+])[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=[OH+])c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC	mol30170	COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccccc1N4
5.7	AttenGpKa training set	-1	-2	Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12	Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C([O-])[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-]([O-])C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C-]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12	mol30172	Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12
8.5	AttenGpKa training set	-1	-2	Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12	Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C([O-])[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-]([O-])C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C-]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)[O-])c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@H]2[C@H](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)O)c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C-](N(C)C)C(O)=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#N)C(=O)[C@@H]2[O-])c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H]([NH+](C)C)C([O-])=C(C#N)C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H](O)[C@H]2[C@H](N(C)C)C([O-])=C(C#[NH+])C(=O)[C@@H]2O)c(C(=O)[O-])c([O-])c2cc(OS(=O)(=O)c3ccccc3)ccc12,Cc1c([C@H]([O-])[C@@H]2[C-](O)C(=O)C(C#N)=C(O)[C@H]2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12	mol30172	Cc1c(C(O)C2C(O)C(=O)C(C#N)=C(O)C2N(C)C)c(C(=O)O)c(O)c2cc(OS(=O)(=O)c3ccccc3)ccc12
6.95	AttenGpKa training set	-1	-2	CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,C[NH+](C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#[NH+])C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12	CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12	mol30173	CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12
11.5	AttenGpKa training set	-3	-4	CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12	CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C-]1C(O)=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12,CN(C)[C-]1C([O-])=C(C#N)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([O-])[C@@H]3[C@H](O)[C@@H]12,CN(C)[C@H]1C([O-])=C(C#N)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@@H]3[C@H]([O-])[C@@H]12	mol30173	CN(C)C1C(O)=C(C#N)C(=O)C2(O)C(O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(O)C12
5.0	AttenGpKa training set	0	-1	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
7.2	AttenGpKa training set	-1	-2	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=[NH+]/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)[N-]C1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])C(CCC(=O)O)=C2C)NC1=O,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)[O-])=C2C)NC1=O	mol30174	C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
7.75	AttenGpKa training 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[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H]([OH2+])[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1[OH2+],CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(N)=[NH2+])O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H]([OH2+])[C@H]1O,C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H]([OH2+])[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H]([OH2+])[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](C[OH2+])[C@H](O)[C@H]1O	mol30175	CN[C@@H]1[C@H](OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3CC(=N)N)O[C@@H](C)[C@]2(O)OC)O[C@@H](CO)[C@H](O)[C@H]1O
6.4	AttenGpKa training set	1	0	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=[OH+])C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=[OH+])N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=[OH+])[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,C[NH+]1C[C@H](C(=O)N[C@@]2(C)O[C@]3([O-])[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol30176	CN1C[C@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
3.26	AttenGpKa training set	2	1	CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12	CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=[OH+])N12,CC(C)OC(=O)O[C@@H](C)OC(=[OH+])C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=[OH+])C(=N)c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3c[nH+]c(N)s3)C(=O)N12,CC(C)OC(=[OH+])O[C@@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12	mol30177	CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3cnc(N)s3)C(=O)N12
5.6	AttenGpKa training set	0	-1	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	mol30178	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
6.7	AttenGpKa training set	-1	-2	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O	C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[n-]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O,C=CC1=C(C)/C(=C/c2[n-]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c([CH-]c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/[N-]C(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)[O-])c2C)NC1=O,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[n-]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[N-]C1=O	mol30178	C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
3.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
5.3	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=[NH+]/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)[O-])=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C,CCC1=C(C)C(=O)[N-]/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C	mol30179	CCC1=C(C)C(=O)N/C1=C\C1=N/C(=C\c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)C(CCC(=O)O)=C1C
4.2	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
4.9	AttenGpKa training set	0	-1	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	CCC1=C(C)C(=O)N/C1=C\c1[nH]c([CH-]c2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/[N-]C(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)[O-])c(CCC(=O)O)c1C,CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[n-]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C	mol30180	CCC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3/NC(=O)C(C)=C3CC)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
12.77	AttenGpKa training set	-1	-2	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc([NH-])nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)[N-]C(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)n1,[NH-]c1ccn([C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H]([O-])[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]c1ccn([C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3C[O-])[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1	mol30181	NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1
12.76	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4ccc(=O)[n-]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H]([O-])[C@H]2O)c(=O)[n-]1	mol30182	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](n4ccc(=O)[nH]c4=O)O[C@H]3CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
7.16	AttenGpKa training set	0	-1	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
9.05	AttenGpKa training set	-2	-3	O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-]	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
10.54	AttenGpKa training set	-3	-4	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-]	O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc(O)c3c2=O)[C@H](O)[C@@H]([O-])[C@@H]1[O-],O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc(O)cc(O)c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H](O)[C@@H](O)[C@@H]1[O-],O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc([O-])cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H](O)[C@@H]1O,O=C(/C=C/c1ccc([O-])cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc([O-])cc([O-])c3c2=O)[C@H]([O-])[C@@H]([O-])[C@@H]1O	mol30183	O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
1.69	AttenGpKa training set	2	1	Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4c[nH+]c5c(=O)[nH]c([NH3+])nc54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=[OH+])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[OH2+])O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c([NH3+])[nH+]c54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=[OH+])[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[OH2+])O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=[OH+])[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@@](O)(=[OH+])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c([NH3+])nc54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=[OH+])[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)C[C@H]3O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)[nH+]c54)C[C@@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[OH2+])c(=O)[nH]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1[nH]c(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]4C[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c([NH3+])nc54)O3)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[OH2+])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=[OH+])[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
2.71	AttenGpKa training set	0	-1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3c[nH+]c4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3c[nH+]c4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)[nH+]c43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)[nH+]c43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH3+])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH3+])nc43)O2)c(=O)[nH]1	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
9.37	AttenGpKa training set	-1	-2	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
10.39	AttenGpKa training set	-2	-3	[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1	[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,Nc1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[nH]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[n-]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](C[O-])O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[n-]c(N)nc43)O2)c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c([NH-])nc43)C[C@@H]2[O-])c(=O)[nH]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,Nc1nc2c(ncn2[C@@H]2O[C@H](C[O-])C[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2[O-])c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c([NH-])nc43)O2)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2C[C@H]([O-])[C@@H](CO[P@@](=O)(O)O[C@@H]3C[C@@H](CO)O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)O2)c(=O)[n-]1	mol30184	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2O)c(=O)[nH]1
12.41	AttenGpKa training set	-1	-2	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O	NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2[O-])[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1O,[NH-]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(N)=NC=N[C@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1O,[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c([NH-])ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2[O-])[C@H]1[O-],NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1[O-],[NH-]C1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](C[O-])[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O,NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](CO)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]([O-])[C@@H]2O)[C@H]1[O-]	mol30185	NC1=NC=NC2C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
6.45	AttenGpKa training set	-1	-2	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O	mol30186	CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
9.33	AttenGpKa training set	-2	-3	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)[N-][C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O	CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](C[O-])[C@@H](O)[C@@H]1[O-],CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]([O-])[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2[O-])O[C@H](CO)[C@@H]([O-])[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[n-]c3=O)[C@H](O)[C@@H]2O)O[C@H](C[O-])[C@@H](O)[C@@H]1O,CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C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7.46	AttenGpKa training set	1	0	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[NH+](C)CC4	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[NH+](C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc([O-])c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)N(C)CC4	mol30187	COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
7.6	AttenGpKa training set	2	1	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	mol30188	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
8.65	AttenGpKa training set	1	0	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	mol30188	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
9.65	AttenGpKa training set	0	-1	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3[NH+](C)CC2)CC[N+]1(C)C,COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	COc1cc2c3cc1Oc1cc(ccc1[O-])C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C	mol30189	COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
6.0	AttenGpKa training set	0	-1	CCOc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCOc1nc2cccc(C(=O)O[C@@H](C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	mol30192	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
4.3	AttenGpKa training set	0	-1	CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	mol30193	CO[C@@H]1C(OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
9.1	AttenGpKa training set	-1	-2	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC([NH-])=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H]([O-])[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c([N-]C(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c([N-]C(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	mol30193	CO[C@@H]1C(OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
3.4	AttenGpKa training set	0	-1	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I,CC(=O)[N-]c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I	mol30194	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
12.71	AttenGpKa training set	-2	-3	[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1	NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H]([O-])[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[C@H]2[C@@H]([O-])[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2CO)[C@@H](O)[C@H]1[O-],[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)NC(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1[O-],[NH-]C1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[C@H]2[C@@H](O)[C@H](N3C=N[C@@H]4C(=O)[N-]C(N)=N[C@@H]43)O[C@@H]2C[O-])[C@@H](O)[C@H]1O,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@@H]54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](C[O-])[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO)[C@@H](O[P@](=O)(O)OC[C@H]3O[C@@H](N4C=N[C@H]5C(N)=NC=N[C@@H]54)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1	mol30196	NC1=NC2C(N=CN2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5C(N)=NC=NC54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
12.31	AttenGpKa training 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-])[C@H]2O)C(=O)[N-]1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H]([O-])[C@@H]2O)[C@@H]1O,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](CO)[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1[O-],NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H](O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3C[O-])[C@@H]([O-])[C@H]2O)C(=O)N1,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)[N-]C(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1O,NC1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H]([O-])[C@H]2[O-])C(=O)[N-]1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)([O-])OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2O)[C@@H]1O,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C(N)=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@@H](N=CN2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=N[C@H]5C([NH-])=NC=N[C@H]54)O[C@H]3CO)[C@@H](O)[C@H]2[O-])C(=O)N1,[NH-]C1=NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](C[O-])[C@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=N[C@H]4C(=O)NC(N)=N[C@@H]43)[C@H](O)[C@@H]2[O-])[C@@H]1O	mol30197	NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](N4C=NC5C(N)=NC=NC54)O[C@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1
8.2	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
8.83	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
9.43	AttenGpKa training set	0	-1	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	O=C(Cn1cccc(O)c1=O)[N-]Cc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1,O=C(Cn1cccc([O-])c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1	mol30198	O=C(Cn1cccc(O)c1=O)NCc1cc(CNC(=O)Cn2cccc(O)c2=O)cc(CNC(=O)Cn2cccc(O)c2=O)c1
7.06	AttenGpKa training set	2	1	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3	mol30199	COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
6.6	AttenGpKa training set	2	1	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2,COc1cc2c(cc1[O-])[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2	mol30200	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cccc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
6.65	AttenGpKa training set	-1	-2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O	mol30201	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
9.43	AttenGpKa training set	-2	-3	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1[O-],CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H](O)[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H](O)[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](C[O-])O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O,CC(=O)[N-][C@@H]1[C@@H](O)[C@H]([O-])[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)N[C@@H]1[C@@H]([O-])[C@H](O)[C@@H](CO)O[C@@H]1S[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[n-]c2=O)[C@H]([O-])[C@@H]1O,CC(=O)[N-][C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1.49	AttenGpKa training 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)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O	mol30202	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O
2.51	AttenGpKa training set	2	1	CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[OH2+],CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([OH2+])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([OH2+])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH3+])[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2c[nH+]c3c(O)[nH+]c(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)[nH+]c(N)[nH+]c32)[C@@H](O)[C@H]1O	mol30202	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O
9.34	AttenGpKa training 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10.38	AttenGpKa training set	-2	-3	CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)[nH+]c32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2c[nH+]c3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH3+])nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O	CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc(N)nc32)[C@@H]([O-])[C@H]1[O-],CC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc(N)nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H]([O-])[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc([NH-])nc32)[C@@H](O)[C@H]1O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c([O-])nc([NH-])nc32)[C@@H](O)[C@H]1O,CC[C@@H]1O[C@H](n2cnc3c(O)nc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1.0	AttenGpKa training set	1	0	O=C1NC(=[OH+])C=C[C@H]1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1O,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=[OH+])N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=[OH+])[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[OH2+])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=[OH+])[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([OH2+])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[OH2+])C(=O)N1	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
6.44	AttenGpKa training set	-2	-3	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1	O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
8.99	AttenGpKa training 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9.63	AttenGpKa training 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C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)[N-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2O)C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2O)C(=O)[N-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)([O-])O)[C@@H]([O-])[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2[O-])c(=O)[nH]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)[N-]1,O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H]([O-])[C@H]([c-]4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n-]1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3[O-])[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3[O-])[C@H]2O)C(=O)N1,O=c1cc[c-]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])c(=O)[n-]1,O=C1C=C[C@@H]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[n-]c4=O)[C@H]([O-])[C@@H]3O)[C@H]2[O-])C(=O)N1	mol30203	O=C1C=CC([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1
12.73	AttenGpKa training 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@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3C[O-])[C@H]([O-])[C@@H]2O)C(=O)N1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](C[O-])[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)[N-]C(N)=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)[nH]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c([NH-])nc54)O[C@H]3CO)[C@H](O)[C@@H]2[O-])C(=O)N1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@@H]([O-])[C@H]3[O-])[C@@H]2O)c(=O)[nH]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)N1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)[N-]C(N)=N[C@@H]54)[C@@H](O)[C@H]3O)[C@@H]2O)c(=O)[nH]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c([NH-])nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2[O-])C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)N1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)[N-]C(N)=N[C@@H]54)[C@@H](O)[C@H]3[O-])[C@@H]2O)c(=O)[nH]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c([NH-])nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2[O-])C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)N1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[n-]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)[N-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@@H](O)[C@H]3[O-])[C@@H]2O)c(=O)[n-]1,[NH-]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](N4C=N[C@@H]5C(=O)NC(N)=N[C@@H]54)[C@@H]([O-])[C@H]3O)[C@@H]2O)c(=O)[nH]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)[N-]1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2O)C(=O)N1,[NH-]C1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3C[O-])[C@H](O)[C@@H]2O)C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)(O)O[C@@H]3[C@H]([O-])[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2[O-])C(=O)[N-]1,NC1=N[C@H]2[C@H](N=CN2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H]([O-])[C@@H]2O)C(=O)[N-]1	mol30204	NC1=NC2C(N=CN2[C@H]2O[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@H](O)[C@@H]2O)C(=O)N1
8.35	AttenGpKa training set	1	0	""	""	mol30205	CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@H]1C3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](OC)C[C@H]2O
6.62	AttenGpKa training set	1	0	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)[NH+](C)CC3)OCO4	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4	mol30206	COc1ccc2cc1Oc1ccc(cc1)Cc1ccc3c4c(c(OC)c(c3c1)Oc1c3c(cc(OC)c1OC)C(C2)N(C)CC3)OCO4
8.27	AttenGpKa training set	0	-1	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc([O-])c1=O	mol30208	CN(Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1)C(=O)Cn1cccc(O)c1=O
8.98	AttenGpKa training set	-2	-3	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)[NH+](C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1	C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1	mol30209	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1
9.49	AttenGpKa training set	-2	-3	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)[NH+](C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1,C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1	C=C(Cn1cccc([O-])c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc([O-])c2=O)cc(CN(C)C(=O)Cn2cccc([O-])c2=O)c1	mol30209	C=C(Cn1cccc(O)c1=O)N(C)Cc1cc(CN(C)C(=O)Cn2cccc(O)c2=O)cc(CN(C)C(=O)Cn2cccc(O)c2=O)c1
5.98	AttenGpKa training set	2	1	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)[NH+](C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)N(C)CC2,COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c([O-])c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2,COc1cc2c(cc1[O-])[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CC[NH+]3C)cc1)[NH+](C)CC2	mol30210	COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3c(O)c(OC)cc4c3C[C@H]3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2
0.65	AttenGpKa training set	2	1	Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4c[nH+]c5c(O)nc(N)[nH+]c54)O[C@@H]3COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([OH2+])nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)nc65)C[C@@H]4[OH2+])[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)[nH+]c([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1[nH+]c(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c([O-])nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2[nH+]1	[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1[nH+]c(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,[NH3+]c1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c([O-])nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)O2)c(O)[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])[O-])O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]3C[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)([O-])O)O3)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[C@H]4C[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)O3)c2n1,[NH3+]c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c([O-])nc([NH3+])nc54)C[C@@H]3O)[C@@H](COP(=O)([O-])O)O2)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[C@H]4C[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])O3)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@H]3C[C@H](O[P@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1,Nc1nc2c([nH+]cn2[C@H]2C[C@H](O[P@](=O)([O-])OC[C@H]3O[C@@H](n4c[nH+]c5c(O)nc(N)[nH+]c54)C[C@@H]3O)[C@@H](COP(=O)([O-])[O-])O2)c(O)[nH+]1,Nc1nc(O)c2ncn([C@H]3C[C@H](O[P@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH+]1	mol30214	Nc1nc(O)c2ncn(C3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2n1
7.09	AttenGpKa training set	3	2	C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=[OH+])CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=[OH+],CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=[OH+])N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=[OH+])[C@H](N)[C@H](O)c1c[nH]cn1)C(=[OH+])N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=[OH+])CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
8.01	AttenGpKa training 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N([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([OH2+])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
9.07	AttenGpKa training set	0	-1	C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.03	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.73	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
10.79	AttenGpKa training set	-1	-2	CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H]([NH3+])[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]c[nH+]1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCC[NH3+])C(=O)N[C@@H]1CCCN([O-])C1=O,C[NH2+][C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
13.5	AttenGpKa training set	-2	-3	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O	CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-](O)c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN([O-])C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C-](O)c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C-]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CC[N-]C(=O)CCNC(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN(O)C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CC[N-]C(=O)[C@H](N)[C@H](O)c1c[nH]cn1)C(=O)[N-][C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN([O-])C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[nH]cn1)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CCCN([O-])C1=O,CN[C@@H](CCCN(O)C(=O)CCNC(=O)CCNC(=O)[C@H](N)[C@H]([O-])c1c[n-]cn1)C(=O)N[C@H](CCCN)C(=O)[N-][C@@H]1CCCN(O)C1=O	mol30216	CNC(CCCN(O)C(=O)CCNC(=O)CCNC(=O)C(N)C(O)c1c[nH]cn1)C(=O)NC(CCCN)C(=O)NC1CCCN(O)C1=O
8.2	AttenGpKa training set	3	2	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=[OH+])C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC(=O)[C@@H](NC(=[OH+])C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=[OH+])NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=[OH+])[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O	NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=[OH+])[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NC(=[OH+])N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O	mol30217	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
10.3	AttenGpKa training set	1	0	NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O,NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=[OH+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](C[OH2+])NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=[OH+],NCCC[C@H](N)CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=[OH+])[C@H](CO)NC(=O)[C@H](CO)NC1=O	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O	mol30217	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O
0.6	AttenGpKa training set	4	3	Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)[nH+]c65)[C@H](O)[C@@H]4[OH2+])[C@H]3[OH2+])c2n1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]3O[C@@H](n4cnc5c(O)nc(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc([OH2+])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc([NH3+])[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H]([OH2+])[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([OH2+])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c([OH2+])[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc(N)[nH+]c54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](O)(=[OH+])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c(N)nc54)O[C@@H]3COP(O)(O)=[OH+])[C@@H](O)[C@H]2O)c(O)[nH+]1	[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c(O)[nH+]c([NH3+])nc54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([OH2+])[C@H](n5cnc6c([OH2+])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[OH2+])c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([OH2+])[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c([OH2+])nc(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([OH2+])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H]([OH2+])[C@@H]4O)[C@H]3O)c2n1,Nc1nc([OH2+])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)nc65)O[C@@H]4COP(O)(O)=[OH+])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@](O)(=[OH+])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([OH2+])[C@@H]4[OH2+])[C@H]3O)c2n1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.2	AttenGpKa training set	2	1	Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)[nH+]c(N)[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc(N)[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@@](O)(=[OH+])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([OH2+])[C@H]3O)c2n1,Nc1nc2c([nH+]cn2[C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(O)[nH+]c(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,[NH3+]c1nc2c([nH+]cn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1[nH+]c(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1[nH+]c(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)nc([NH3+])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2[nH+]1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4c[nH+]c5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c(O)[nH+]c([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH3+]c1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c([O-])nc([NH3+])[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1,[NH3+]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5c[nH+]c6c(O)[nH+]c([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4c[nH+]c5c(O)[nH+]c(N)[nH+]c54)[C@H](O)[C@@H]3O)[C@H]2O)c(O)[nH+]1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(O)(O)=[OH+])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3[OH2+])c2n1,Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)[nH+]c(N)[nH+]c54)O[C@@H]3COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(O)[nH+]1	Nc1nc(O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH+]1,Nc1nc(O)c2[nH+]cn([C@@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6.52	AttenGpKa training 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C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)[nH+]c65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH+]1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc([NH3+])[nH+]c65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH3+])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
9.5	AttenGpKa training set	-4	-5	Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5c[nH+]c6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc([O-])c2[nH+]cn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([O-])[C@@H]4[O-])[C@H]3O)c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1	[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc([NH-])nc65)[C@H](O)[C@@H]4O)[C@H]3[O-])c2n1,Nc1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc([NH-])nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc([NH-])nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H](O)[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])O)[C@@H]([O-])[C@H]3[O-])c2n1,Nc1nc(O)c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H]([O-])[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[C@H]4[C@@H]([O-])[C@H](n5cnc6c([O-])nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3[O-])c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O[P@@](=O)(O)OC[C@H]4O[C@@H](n5cnc6c([O-])nc(N)nc65)[C@H]([O-])[C@@H]4O)[C@H]3O)c2n1,[NH-]c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(O)nc(N)nc65)[C@H](O)[C@@H]4[O-])[C@H]3[O-])c2n1,[NH-]c1nc([O-])c2ncn([C@@H]3O[C@H](CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	mol30219	Nc1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(N)nc65)O[C@@H]4COP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
2.8	AttenGpKa training 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5.3	AttenGpKa training set	1	0	CC(=O)OC1=C2C(=O)c3c(OS(=O)(=O)c4ccccc4)cccc3[C@](C)(O)[C@H]2[C@H](OC(C)=O)[C@H]2[C@H](N(C)C)C(OC(C)=[OH+])=C(C#N)C(=O)[C@]12O,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=[OH+])[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#[NH+])C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1[NH+](C)C,CC(=O)OC1=C(C#N)C(=[OH+])[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=[OH+])c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)([OH2+])[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=[OH+])=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C,CC(=O)OC1=C(C#N)C(=O)[C@]2([OH2+])C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C	CC(=O)OC1=C(C#N)C(=O)[C@]2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4[C@](C)(O)[C@H]3[C@H](OC(C)=O)[C@H]2[C@@H]1N(C)C	mol30221	CC(=O)OC1=C(C#N)C(=O)C2(O)C(OC(C)=O)=C3C(=O)c4c(OS(=O)(=O)c5ccccc5)cccc4C(C)(O)C3C(OC(C)=O)C2C1N(C)C
9.6	AttenGpKa training set	-3	-4	CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc[nH+]c32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH3+])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)[N-]CCS	CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)[N-]CCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H](O)C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)[N-]CC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C-](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H](O)C(=O)[N-]CCC(=O)NCC[S-],CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C-](O)C(=O)[N-]CCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c([NH-])ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C-](O)C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C-]([O-])C(=O)NCCC(=O)NCCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@H]([O-])C(=O)NCCC(=O)[N-]CCS,CC(C)(CO[P@@](=O)(O)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]([O-])[C@@H]1OP(=O)(O)O)[C@H]([O-])C(=O)NCCC(=O)NCC[S-]	mol30225	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS
2.2	AttenGpKa training set	1	0	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=[OH+],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
6.7	AttenGpKa training set	0	-1	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
10.1	AttenGpKa training set	-1	-2	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)O,[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-],N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-]	N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	mol30226	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
1.7	AttenGpKa training set	2	1	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol30228	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
7.9	AttenGpKa training set	-1	-2	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/[NH+]5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=[NH+]/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c([O-])c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CC[NH+](C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c([O-])c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,CO[C@H]1/C=C/O[C@@]2(C)Oc3cc([O-])c4c(O)c(c(/C=N/N5CCN(C)CC5)c([O-])c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	mol30228	CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
5.4	AttenGpKa training set	3	2	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	mol30229	CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
7.4	AttenGpKa training set	1	0	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)[NH+](C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol30229	CC[C@]1(O)C[C@H]2C[N@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
6.6	AttenGpKa training set	1	0	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([NH+](C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	mol30230	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
5.0	AttenGpKa training set	2	1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	mol30231	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
7.4	AttenGpKa training set	1	0	CC[C@]1(O)C[C@H]2C[NH+](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)C2)C1	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1	mol30231	CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
5.5	AttenGpKa training set	1	0	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	mol30232	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
10.0	AttenGpKa training set	0	-1	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O,C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)[O-]	mol30232	C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
3.5	AttenGpKa training set	0	-1	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)[N-]c1c(I)cc(I)c(C(=O)O)c1I	mol30235	O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
12.5	AttenGpKa training set	-5	-6	Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[nH]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[nH]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41,Cc1cc(S(=O)(=O)O)cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41	Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41	mol30237	Cc1cc(S(=O)(=O)O)cc(C)c1OC1=CC2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41
8.75	AttenGpKa training set	1	0	NC1=[NH+]CCS1	NC1=NCCS1	mol30239	NC1=NCCS1
7.4	AttenGpKa training set	1	0	C[N+]1=CCC(C)(C)C=C1	""	mol30241	C[N+]1=CCC(C)(C)C=C1
10.45	AttenGpKa training set	1	0	C[N+]1=CCC(C)(C)CC1	""	mol30242	C[N+]1=CCC(C)(C)CC1
8.58	AttenGpKa training set	1	0	COC[C@@H]1C[NH+]=C(N)O1	COC[C@@H]1CN=C(N)O1	mol30243	COCC1CN=C(N)O1
9.42	AttenGpKa training set	1	0	CC1=CC[NH+]2CC[C@@H](C)[C@H]12	CC1=CCN2CC[C@@H](C)[C@H]12	mol30244	CC1=CCN2CC[C@@H](C)C12
10.91	AttenGpKa training set	1	0	C[C@H]1CC[NH+]2CC[C@@H](O)[C@@H]12,C[C@H]1CCN2CC[C@@H]([OH2+])[C@@H]12	C[C@H]1CCN2CC[C@@H](O)[C@@H]12	mol30245	CC1CCN2CC[C@@H](O)[C@@H]12
7.9	AttenGpKa training set	1	0	C[N+]1=CCCc2ccccc21	""	mol30248	C[N+]1=CCCc2ccccc21
-2.35	AttenGpKa training set	1	0	c1ccc(C2=[NH+]OCC2)cc1	c1ccc(C2=NOCC2)cc1	mol30249	c1ccc(C2=NOCC2)cc1
4.4	AttenGpKa training set	1	0	c1ccc(C2=[NH+]CCO2)cc1	c1ccc(C2=NCCO2)cc1	mol30250	c1ccc(C2=NCCO2)cc1
7.2	AttenGpKa training set	1	0	OC[C@H]1N[C@H](C[OH2+])C[C@@H]1O,OC[C@@H]1C[C@H](O)[C@@H](CO)[NH2+]1,OC[C@@H]1C[C@H](O)[C@@H](C[OH2+])N1,OC[C@@H]1C[C@H]([OH2+])[C@@H](CO)N1	OC[C@@H]1C[C@H](O)[C@@H](CO)N1	mol30251	OC[C@@H]1C[C@H](O)[C@@H](CO)N1
8.92	AttenGpKa training set	0	-1	Cc1ccc2oc(=O)[nH]c2c1	Cc1ccc2oc(=O)[n-]c2c1	mol30252	Cc1ccc2c(c1)NC(=O)O2
2.1	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2ccccc21	Cn1c(=O)oc2ccccc21	mol30253	CN1C(=O)Oc2ccccc21
8.68	AttenGpKa training set	1	0	CC(C)OC[C@H]1C[NH+]=C(N)O1	CC(C)OC[C@H]1CN=C(N)O1	mol30255	CC(C)OCC1CN=C(N)O1
6.3	AttenGpKa training set	1	0	O[C@H]1[C@H](O)[C@@H](C[OH2+])NC[C@@H]1O,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O,OC[C@H]1NC[C@H]([OH2+])[C@@H](O)[C@@H]1O,OC[C@H]1NC[C@H](O)[C@@H]([OH2+])[C@@H]1O	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	mol30256	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
5.75	AttenGpKa training set	1	0	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1[OH2+],O[C@H]1[C@H](F)[C@@H](O)CN[C@@H]1C[OH2+],OC[C@H]1[NH2+]C[C@H](O)[C@@H](F)[C@@H]1O,OC[C@H]1NC[C@H]([OH2+])[C@@H](F)[C@@H]1O	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1O	mol30257	OC[C@H]1NC[C@H](O)[C@@H](F)[C@@H]1O
5.85	AttenGpKa training set	1	0	OC[C@H]1NC[C@H](F)[C@@H]([OH2+])[C@@H]1O,OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1[OH2+],OC[C@H]1[NH2+]C[C@H](F)[C@@H](O)[C@@H]1O,O[C@H]1[C@H](O)[C@@H](C[OH2+])NC[C@@H]1F	OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1O	mol30258	OC[C@H]1NC[C@H](F)[C@@H](O)[C@@H]1O
8.67	AttenGpKa training set	1	0	CC(C)(C)OC[C@@H]1C[NH+]=C(N)O1	CC(C)(C)OC[C@@H]1CN=C(N)O1	mol30261	CC(C)(C)OCC1CN=C(N)O1
7.86	AttenGpKa training set	0	-1	CC(=O)c1ccc2[nH]c(=O)oc2c1	CC(=O)c1ccc2[n-]c(=O)oc2c1,[CH2-]C(=O)c1ccc2[nH]c(=O)oc2c1	mol30262	CC(=O)c1ccc2c(c1)OC(=O)N2
2.1	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2cc(C=O)ccc21,Cn1c(=O)oc2cc(C=[OH+])ccc21	Cn1c(=O)oc2cc(C=O)ccc21	mol30263	CN1C(=O)Oc2cc(C=O)ccc21
1.83	AttenGpKa training set	1	0	Cn1c(=[OH+])oc2ccc(Cl)cc21	Cn1c(=O)oc2ccc(Cl)cc21	mol30265	CN1C(=O)Oc2ccc(Cl)cc21
2.9	AttenGpKa training set	1	0	NC(=[OH+])[C@H]1COC(c2ccccc2)=N1,NC(=O)[C@H]1COC(c2ccccc2)=[NH+]1	NC(=O)[C@H]1COC(c2ccccc2)=N1	mol30267	NC(=O)C1COC(c2ccccc2)=N1
8.55	AttenGpKa training set	1	0	NC1=[NH+]C[C@H](COCc2ccco2)O1	NC1=NC[C@H](COCc2ccco2)O1	mol30268	NC1=NCC(COCc2ccco2)O1
8.59	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COC2CCCCC2)O1	NC1=NC[C@@H](COC2CCCCC2)O1	mol30271	NC1=NCC(COC2CCCCC2)O1
-1.85	AttenGpKa training set	1	0	c1ccc(C2=[NH+]O[C@H]3CCCC[C@H]23)cc1	c1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1	mol30273	c1ccc(C2=NOC3CCCCC23)cc1
-2.14	AttenGpKa training set	1	0	CCCC[C@@H]1CC(c2ccccc2)=[NH+]O1	CCCC[C@@H]1CC(c2ccccc2)=NO1	mol30274	CCCCC1CC(c2ccccc2)=NO1
8.6	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COCc2ccccc2)O1	NC1=NC[C@@H](COCc2ccccc2)O1	mol30275	NC1=NCC(COCc2ccccc2)O1
3.78	AttenGpKa training set	0	-1	CC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	[CH2-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C,CC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30278	CC(=O)C1C(=O)N(c2ccccc2)N=C1C
8.6	AttenGpKa training set	1	0	Cc1ccccc1COC[C@H]1C[NH+]=C(N)O1	Cc1ccccc1COC[C@H]1CN=C(N)O1	mol30279	Cc1ccccc1COCC1CN=C(N)O1
8.62	AttenGpKa training set	1	0	NC1=[NH+]C[C@@H](COCCOc2ccccc2)O1	NC1=NC[C@@H](COCCOc2ccccc2)O1	mol30285	NC1=NCC(COCCOc2ccccc2)O1
7.7	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccccc1)c1ccc2[n-]c(=O)oc2c1	mol30286	O=C1Nc2ccc(C(=O)c3ccccc3)cc2O1
4.66	AttenGpKa training set	0	-1	CCOC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCOC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O	mol30290	CCOC(=O)C1C(=O)N(c2ccccc2)N=C1C
7.7	AttenGpKa training set	0	-1	O=C(c1ccc(F)cc1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(F)cc1)c1ccc2[n-]c(=O)oc2c1	mol30294	O=C1Nc2ccc(C(=O)c3ccc(F)cc3)cc2O1
7.4	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1ccccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1ccccc1F	mol30295	O=C1Nc2ccc(C(=O)c3ccccc3F)cc2O1
7.65	AttenGpKa training set	0	-1	O=C(c1cccc(F)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1cccc(F)c1)c1ccc2[n-]c(=O)oc2c1	mol30296	O=C1Nc2ccc(C(=O)c3cccc(F)c3)cc2O1
4.27	AttenGpKa training set	0	-1	O=C1O[C@@H](O)[C@H](Br)[C@H]1Br	O=C1O[C@@H]([O-])[C@H](Br)[C@H]1Br	mol30297	O=C1OC(O)C(Br)C1Br
-2.27	AttenGpKa training set	1	0	CCCCCCCC[C@@H]1CC(c2ccccc2)=[NH+]O1	CCCCCCCC[C@@H]1CC(c2ccccc2)=NO1	mol30300	CCCCCCCCC1CC(c2ccccc2)=NO1
1.23	AttenGpKa training set	0	-1	O=C1ON=C(c2ccccc2)[C@@H]1C(=O)c1ccccc1	O=C(c1ccccc1)[c-]1c(-c2ccccc2)noc1=O	mol30302	O=C1ON=C(c2ccccc2)C1C(=O)c1ccccc1
6.016666667	AttenGpKa training set	1	0	C[NH+]1CCN=C(c2ccccc2)c2cc(Cl)ccc21,CN1CC[NH+]=C(c2ccccc2)c2cc(Cl)ccc21	CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21	mol30305	CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
7.35	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1ccccc1Cl	O=C(c1ccc2[n-]c(=O)oc2c1)c1ccccc1Cl	mol30306	O=C1Nc2ccc(C(=O)c3ccccc3Cl)cc2O1
7.35	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1c(F)cccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1c(F)cccc1F	mol30309	O=C1Nc2ccc(C(=O)c3c(F)cccc3F)cc2O1
7.45	AttenGpKa training set	0	-1	O=C(c1ccc2[nH]c(=O)oc2c1)c1cc(F)ccc1F	O=C(c1ccc2[n-]c(=O)oc2c1)c1cc(F)ccc1F	mol30310	O=C1Nc2ccc(C(=O)c3cc(F)ccc3F)cc2O1
7.61	AttenGpKa training set	0	-1	O=C(c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(F)c(F)c1)c1ccc2[n-]c(=O)oc2c1	mol30311	O=C1Nc2ccc(C(=O)c3ccc(F)c(F)c3)cc2O1
1.48	AttenGpKa training set	0	-1	Cc1ccc(C(=O)[C@H]2C(=O)ON=C2c2ccccc2)cc1	Cc1ccc(C(=O)[c-]2c(-c3ccccc3)noc2=O)cc1	mol30312	Cc1ccc(C(=O)C2C(=O)ON=C2c2ccccc2)cc1
0.65	AttenGpKa training set	0	-1	O=C1ON=C(c2ccccc2)[C@H]1C(=O)c1ccc(F)cc1	O=C(c1ccc(F)cc1)[c-]1c(-c2ccccc2)noc1=O	mol30313	O=C1ON=C(c2ccccc2)C1C(=O)c1ccc(F)cc1
4.52	AttenGpKa training set	1	0	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]([OH2+])[C@@H]1O,C[C@@H]1[NH2+][C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O,C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1[OH2+]	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O	mol30316	C[C@@H]1N[C@@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H]1O
13.3	AttenGpKa training set	0	-1	CN1c2ccccc2-c2ccccc2[C@@]1(O)c1ccccc1,C[NH+]1c2ccccc2-c2ccccc2[C@@]1([O-])c1ccccc1	CN1c2ccccc2-c2ccccc2[C@@]1([O-])c1ccccc1	mol30317	CN1c2ccccc2-c2ccccc2C1(O)c1ccccc1
5.1	AttenGpKa training set	0	-1	CCCCCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	CCCCCC(=O)[c-]1c(C)nn(-c2ccccc2)c1=O,CCCC[CH-]C(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C	mol30318	CCCCCC(=O)C1C(=O)N(c2ccccc2)N=C1C
7.15	AttenGpKa training set	0	-1	O=C(c1ccccc1F)c1cc2oc(=O)[nH]c2cc1Cl	O=C(c1ccccc1F)c1cc2oc(=O)[n-]c2cc1Cl	mol30319	O=C1Nc2cc(Cl)c(C(=O)c3ccccc3F)cc2O1
4.855	AttenGpKa training set	1	0	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,CNC1=[NH+]c2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	C[N-]C1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1	mol30321	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+](O)C1
-2.9	AttenGpKa training set	1	0	c1ccc(C2=[NH+]OC(c3ccccc3)(c3ccccc3)C2)cc1	c1ccc(C2=NOC(c3ccccc3)(c3ccccc3)C2)cc1	mol30322	c1ccc(C2=NOC(c3ccccc3)(c3ccccc3)C2)cc1
8.3	AttenGpKa training set	0	-1	O=C(c1ccc(Cl)c(Cl)c1)c1ccc2[nH]c(=O)oc2c1	O=C(c1ccc(Cl)c(Cl)c1)c1ccc2[n-]c(=O)oc2c1	mol30323	O=C1Nc2ccc(C(=O)c3ccc(Cl)c(Cl)c3)cc2O1
3.74	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(Cl)cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(Cl)cc1	mol30326	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1
3.49	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(Cl)cc1Cl	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(Cl)cc1Cl	mol30335	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(Cl)cc1Cl
2.325	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol30339	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
4.3	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(/N=N/c2ccccc2)cc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccc(/N=N/c2ccccc2)cc1	mol30340	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccc(/N=N/c2ccccc2)cc1
3.61	AttenGpKa training set	2	1	COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2[nH+]cccc2c1	COc1cc(N[C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])CNC23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1	mol30341	COc1cc(NC(C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1
3.7	AttenGpKa training set	2	1	COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)NC2(C)C)c2ncccc2c1	mol30344	COc1cc(NC(C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2ncccc2c1
1.6	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol30345	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
3.95	AttenGpKa training set	2	1	COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2[nH+]cccc2c1,COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1	COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1,COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2[nH+]cccc2c1	mol30347	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1
3.98	AttenGpKa training set	2	1	COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2[nH+]cccc2c1,COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1	mol30349	COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1
4.72	AttenGpKa training set	0	-1	O=C1C=CC(=O)C(O)=C1	O=C1C=CC(=O)C([O-])=C1	mol30495	O=C1C=CC(=O)C(O)=C1
9.05	AttenGpKa training set	0	-1	Oc1cccc(F)c1O	[O-]c1c(O)cccc1F,[O-]c1cccc(F)c1O	mol30496	Oc1cccc(F)c1O
7.78	AttenGpKa training set	0	-1	Oc1cccc(F)c1F	[O-]c1cccc(F)c1F	mol30497	Oc1cccc(F)c1F
8.5	AttenGpKa training set	0	-1	Oc1ccc(F)cc1F	[O-]c1ccc(F)cc1F	mol30498	Oc1ccc(F)cc1F
10.49	AttenGpKa training set	0	-1	C=C(C)c1ccc(O)cc1	C=C(C)c1ccc([O-])cc1	mol30499	C=C(C)c1ccc(O)cc1
6.59	AttenGpKa training set	1	0	NC(=[NH2+])c1ccccc1O	NC(=[NH2+])c1ccccc1[O-],N=C(N)c1ccccc1O	mol30500	N=C(N)c1ccccc1O
10.02	AttenGpKa training set	0	-1	CCCc1cccc(O)c1	CCCc1cccc([O-])c1	mol30502	CCCc1cccc(O)c1
4.81	AttenGpKa training set	0	-1	CC1=CC(=O)C(O)=CC1=O	[CH2-]C1=CC(=O)C(O)=CC1=O,CC1=CC(=O)C([O-])=CC1=O	mol30503	CC1=CC(=O)C(O)=CC1=O
5.61	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C=CC1=O	[CH2-]C1=C(O)C(=O)C=CC1=O,CC1=C([O-])C(=O)C=CC1=O	mol30504	CC1=C(O)C(=O)C=CC1=O
12.6	AttenGpKa training set	-1	-2	Cc1c([O-])ccc(O)c1C	Cc1c([O-])ccc([O-])c1C	mol30505	Cc1c(O)ccc(O)c1C
11.115	AttenGpKa training set	-1	-2	Cc1c([O-])ccc(O)c1C	Cc1c([O-])ccc([O-])c1C	mol30505	Cc1c(O)ccc(O)c1C
12.5	AttenGpKa training set	-1	-2	Cc1cc(O)c(C)cc1[O-]	Cc1cc([O-])c(C)cc1[O-]	mol30506	Cc1cc(O)c(C)cc1O
11.14	AttenGpKa training set	-1	-2	Cc1cc(O)c(C)cc1[O-]	Cc1cc([O-])c(C)cc1[O-]	mol30506	Cc1cc(O)c(C)cc1O
12.4	AttenGpKa training set	-1	-2	Cc1cc([O-])cc(C)c1O,Cc1cc(O)cc(C)c1[O-]	Cc1cc([O-])cc(C)c1[O-]	mol30507	Cc1cc(O)cc(C)c1O
11.125	AttenGpKa training set	-1	-2	Cc1cc([O-])cc(C)c1O,Cc1cc(O)cc(C)c1[O-]	Cc1cc([O-])cc(C)c1[O-]	mol30507	Cc1cc(O)cc(C)c1O
11.9	AttenGpKa training set	-1	-2	COc1cc(O)ccc1[O-],COc1cc([O-])ccc1O	COc1cc([O-])ccc1[O-]	mol30509	COc1cc(O)ccc1O
10.055	AttenGpKa training set	0	-1	COc1cc(O)ccc1O	COc1cc(O)ccc1[O-],COc1cc([O-])ccc1O	mol30509	COc1cc(O)ccc1O
8.95	AttenGpKa training set	0	-1	Cc1cc(O)cc(O)c1O	Cc1cc([O-])cc(O)c1O,Cc1cc(O)cc(O)c1[O-],Cc1cc(O)cc([O-])c1O	mol30510	Cc1cc(O)cc(O)c1O
10.0	AttenGpKa training set	0	-1	Cc1cc(O)c(O)cc1O	Cc1cc(O)c([O-])cc1O,Cc1cc([O-])c(O)cc1O,Cc1cc(O)c(O)cc1[O-]	mol30511	Cc1cc(O)c(O)cc1O
12.3	AttenGpKa training set	-2	-3	Cc1cc([O-])c([O-])cc1O,Cc1cc(O)c([O-])cc1[O-],Cc1cc([O-])c(O)cc1[O-]	Cc1cc([O-])c([O-])cc1[O-]	mol30511	Cc1cc(O)c(O)cc1O
9.7	AttenGpKa training set	0	-1	Cc1c(O)ccc(O)c1O	Cc1c([O-])ccc(O)c1O,Cc1c(O)ccc(O)c1[O-],Cc1c(O)ccc([O-])c1O	mol30512	Cc1c(O)ccc(O)c1O
8.0	AttenGpKa training set	0	-1	Oc1cccc(Cl)c1O	[O-]c1cccc(Cl)c1O,[O-]c1c(O)cccc1Cl	mol30513	Oc1cccc(Cl)c1O
4.0	AttenGpKa training set	0	-1	N#Cc1cccc(C#N)c1O,N#Cc1cccc(C#[NH+])c1[O-]	N#Cc1cccc(C#N)c1[O-]	mol30514	N#Cc1cccc(C#N)c1O
10.27	AttenGpKa training set	0	-1	Cc1ccc(O)c2c1CCC2	Cc1ccc([O-])c2c1CCC2	mol30515	Cc1ccc(O)c2c1CCC2
4.96	AttenGpKa training set	1	0	CC/[NH+]=C/c1ccccc1O	CC/N=C/c1ccccc1O,CC/[NH+]=C/c1ccccc1[O-]	mol30516	CC/N=C/c1ccccc1O
11.81	AttenGpKa training set	0	-1	CC/N=C/c1ccccc1O,CC/[NH+]=C/c1ccccc1[O-]	CC/N=C/c1ccccc1[O-]	mol30516	CC/N=C/c1ccccc1O
7.95	AttenGpKa training set	0	-1	CCC(=O)c1ccc(O)cc1	CCC(=O)c1ccc([O-])cc1	mol20745	CCC(=O)c1ccc(O)cc1
10.53	AttenGpKa training set	0	-1	CC(=O)c1cc(C)ccc1O	CC(=O)c1cc(C)ccc1[O-],[CH2-]C(=O)c1cc(C)ccc1O	mol30517	CC(=O)c1cc(C)ccc1O
9.21	AttenGpKa training set	0	-1	CCC(=O)c1cccc(O)c1	CCC(=O)c1cccc([O-])c1,C[CH-]C(=O)c1cccc(O)c1	mol30518	CCC(=O)c1cccc(O)c1
8.24	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(C)c1	CC(=O)c1ccc([O-])c(C)c1,[CH2-]C(=O)c1ccc(O)c(C)c1	mol30519	CC(=O)c1ccc(O)c(C)c1
10.51	AttenGpKa training set	0	-1	CCc1cc(C)c(O)cc1C	CCc1cc(C)c([O-])cc1C	mol30520	CCc1cc(C)c(O)cc1C
10.11	AttenGpKa training set	0	-1	CCc1cc(O)cc(CC)c1	CCc1cc([O-])cc(CC)c1	mol30521	CCc1cc(O)cc(CC)c1
10.5	AttenGpKa training set	0	-1	CCCCc1ccc(O)cc1	CCCCc1ccc([O-])cc1	mol30522	CCCCc1ccc(O)cc1
10.545	AttenGpKa training set	0	-1	CC[C@H](C)c1ccccc1O	CC[C@H](C)c1ccccc1[O-]	mol30523	CCC(C)c1ccccc1O
10.07	AttenGpKa training set	0	-1	CC[C@H](C)c1cccc(O)c1	CC[C@H](C)c1cccc([O-])c1	mol30524	CCC(C)c1cccc(O)c1
10.12	AttenGpKa training set	0	-1	Cc1cc(O)cc(C(C)C)c1	Cc1cc([O-])cc(C(C)C)c1	mol30525	Cc1cc(O)cc(C(C)C)c1
5.65	AttenGpKa training set	0	-1	CC1=CC(=O)C(C)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C)=CC1=O,[CH2-]C1=CC(=O)C(C)=C(O)C1=O,CC1=CC(=O)C(C)=C([O-])C1=O	mol30526	CC1=CC(=O)C(C)=C(O)C1=O
7.71	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)cc1O	CC(=O)c1ccc([O-])cc1O,CC(=O)c1ccc(O)cc1[O-]	mol10402	CC(=O)c1ccc(O)cc1O
11.76	AttenGpKa training set	-1	-2	CC(=O)c1ccc([O-])cc1O,CC(=O)c1ccc(O)cc1[O-]	CC(=O)c1ccc([O-])cc1[O-]	mol10402	CC(=O)c1ccc(O)cc1O
9.01	AttenGpKa training set	0	-1	CC(=O)Oc1ccccc1O	CC(=O)Oc1ccccc1[O-]	mol30528	CC(=O)Oc1ccccc1O
9.18	AttenGpKa training set	0	-1	COC(=O)c1cccc(O)c1	COC(=O)c1cccc([O-])c1	mol30529	COC(=O)c1cccc(O)c1
12.35	AttenGpKa training set	-1	-2	CC(=O)c1c([O-])cccc1O	CC(=O)c1c([O-])cccc1[O-]	mol10403	CC(=O)c1c(O)cccc1O
7.94	AttenGpKa training set	0	-1	CC(=O)c1c(O)cccc1O	CC(=O)c1c([O-])cccc1O	mol10403	CC(=O)c1c(O)cccc1O
12.0	AttenGpKa training set	-1	-2	CC(=O)c1cc([O-])ccc1O,CC(=O)c1cc(O)ccc1[O-],[CH2-]C(=O)c1cc(O)ccc1O	CC(=O)c1cc([O-])ccc1[O-],[CH2-]C(=O)c1cc(O)ccc1[O-],[CH2-]C(=O)c1cc([O-])ccc1O	mol30530	CC(=O)c1cc(O)ccc1O
5.22	AttenGpKa training set	0	-1	CC1=C(C)C(=O)C(O)=CC1=O	[CH2-]C1=C(C)C(=O)C=C(O)C1=O,[CH2-]C1=C(C)C(=O)C(O)=CC1=O,CC1=C(C)C(=O)C([O-])=CC1=O	mol30531	CC1=C(C)C(=O)C(O)=CC1=O
13.1	AttenGpKa training set	-1	-2	CC(=O)c1cccc(O)c1[O-],CC(=O)c1cccc([O-])c1O	CC(=O)c1cccc([O-])c1[O-]	mol10401	CC(=O)c1cccc(O)c1O
9.0	AttenGpKa training set	0	-1	CC(=O)c1cccc(O)c1O	CC(=O)c1cccc(O)c1[O-],CC(=O)c1cccc([O-])c1O	mol10401	CC(=O)c1cccc(O)c1O
5.9	AttenGpKa training set	0	-1	CC1=CC(=O)C(O)=C(C)C1=O	[CH2-]C1=CC(=O)C(O)=C(C)C1=O,[CH2-]C1=C(O)C(=O)C=C(C)C1=O,CC1=CC(=O)C([O-])=C(C)C1=O	mol30532	CC1=CC(=O)C(O)=C(C)C1=O
12.9	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C)c(C)c1O,Cc1cc(O)c(C)c(C)c1[O-]	Cc1cc([O-])c(C)c(C)c1[O-]	mol30534	Cc1cc(O)c(C)c(C)c1O
11.375	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C)c(C)c1O,Cc1cc(O)c(C)c(C)c1[O-]	Cc1cc([O-])c(C)c(C)c1[O-]	mol30534	Cc1cc(O)c(C)c(C)c1O
8.68	AttenGpKa training set	0	-1	O/N=C/c1ccc(O)c(O)c1,[O-]c1ccc(/C=[NH+]/O)cc1O,[O-]c1cc(/C=[NH+]/O)ccc1O	[O-]c1ccc(/C=N/O)cc1O,[O-]c1ccc(/C=[NH+]/O)cc1[O-],[O-]c1cc(/C=N/O)ccc1O,[O-]/N=C/c1ccc(O)c(O)c1	mol30535	O/N=C/c1ccc(O)c(O)c1
9.85	AttenGpKa training set	0	-1	CC(=O)c1cc(F)ccc1O	[CH2-]C(=O)c1cc(F)ccc1O,CC(=O)c1cc(F)ccc1[O-]	mol30536	CC(=O)c1cc(F)ccc1O
10.3	AttenGpKa training set	0	-1	COc1cc(O)cc(C)c1O	COc1cc(O)cc(C)c1[O-],COc1cc([O-])cc(C)c1O	mol30538	COc1cc(O)cc(C)c1O
10.3	AttenGpKa training set	0	-1	COc1c(O)ccc(O)c1C	COc1c([O-])ccc(O)c1C,COc1c(O)ccc([O-])c1C	mol30539	COc1c(O)ccc(O)c1C
9.87	AttenGpKa training set	0	-1	Cc1cc(O)c(C)c(O)c1O	Cc1cc([O-])c(C)c(O)c1O,Cc1cc(O)c(C)c(O)c1[O-],Cc1cc(O)c(C)c([O-])c1O	mol30540	Cc1cc(O)c(C)c(O)c1O
12.8	AttenGpKa training set	-2	-3	Cc1cc([O-])c(C)c(O)c1[O-],Cc1cc(O)c(C)c([O-])c1[O-],Cc1cc([O-])c(C)c([O-])c1O	Cc1cc([O-])c(C)c([O-])c1[O-]	mol30540	Cc1cc(O)c(C)c(O)c1O
10.7	AttenGpKa training set	-1	-2	COc1cc([O-])c(C)cc1O,COc1cc(O)c(C)cc1[O-]	COc1cc([O-])c(C)cc1[O-]	mol30541	COc1cc(O)c(C)cc1O
10.3	AttenGpKa training set	-1	-2	Cc1cc(O)c([O-])c(C)c1O,Cc1cc([O-])c(O)c(C)c1O,Cc1cc(O)c(O)c(C)c1[O-]	Cc1cc([O-])c([O-])c(C)c1O,Cc1cc([O-])c(O)c(C)c1[O-],Cc1cc(O)c([O-])c(C)c1[O-]	mol30542	Cc1cc(O)c(O)c(C)c1O
10.0	AttenGpKa training set	0	-1	Cc1c(O)cc(O)c(O)c1C	Cc1c(O)cc(O)c([O-])c1C,Cc1c(O)cc([O-])c(O)c1C,Cc1c([O-])cc(O)c(O)c1C	mol30543	Cc1c(O)cc(O)c(O)c1C
2.8	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c2ccccc12	Nc1ccc(O)c2ccccc12,[NH3+]c1ccc([O-])c2ccccc12	mol30546	Nc1ccc(O)c2ccccc12
4.0	AttenGpKa training set	1	0	[NH3+]c1ccc2ccccc2c1O	Nc1ccc2ccccc2c1O,[NH3+]c1ccc2ccccc2c1[O-]	mol30547	Nc1ccc2ccccc2c1O
4.0	AttenGpKa training set	1	0	[NH3+]c1c(O)ccc2ccccc12	[NH3+]c1c([O-])ccc2ccccc12,Nc1c(O)ccc2ccccc12	mol30548	Nc1c(O)ccc2ccccc12
10.0	AttenGpKa training set	0	-1	Nc1ccc2cccc(O)c2c1,[NH3+]c1ccc2cccc([O-])c2c1	Nc1ccc2cccc([O-])c2c1	mol30549	Nc1ccc2cccc(O)c2c1
3.4	AttenGpKa training set	1	0	[NH3+]c1ccc2cccc(O)c2c1	Nc1ccc2cccc(O)c2c1,[NH3+]c1ccc2cccc([O-])c2c1	mol30549	Nc1ccc2cccc(O)c2c1
10.6	AttenGpKa training set	0	-1	[O-]c1ccccc1-c1c[nH]c[nH+]1,Oc1ccccc1-c1c[nH]cn1	Oc1ccccc1-c1c[n-]cn1,[O-]c1ccccc1-c1c[nH]cn1	mol30550	Oc1ccccc1-c1c[nH]cn1
7.54	AttenGpKa training set	0	-1	CC(=O)c1cc(C#N)ccc1O,CC(=O)c1cc(C#[NH+])ccc1[O-]	CC(=O)c1cc(C#N)ccc1[O-],[CH2-]C(=O)c1cc(C#N)ccc1O	mol30551	CC(=O)c1cc(C#N)ccc1O
10.58	AttenGpKa training set	0	-1	Oc1ccccc1C1CCCC1	[O-]c1ccccc1C1CCCC1	mol30553	Oc1ccccc1C1CCCC1
10.31	AttenGpKa training set	0	-1	Oc1ccc(C2CCCC2)cc1	[O-]c1ccc(C2CCCC2)cc1	mol30554	Oc1ccc(C2CCCC2)cc1
14.5	AttenGpKa training set	0	-1	CC/N=C(\C)c1ccccc1O,CC/[NH+]=C(\C)c1ccccc1[O-]	CC/N=C(\C)c1ccccc1[O-]	mol30555	CC/N=C(\C)c1ccccc1O
4.7	AttenGpKa training set	1	0	CC/[NH+]=C(\C)c1ccccc1O	CC/N=C(\C)c1ccccc1O,CC/[NH+]=C(\C)c1ccccc1[O-]	mol30555	CC/N=C(\C)c1ccccc1O
11.1	AttenGpKa training set	-1	-2	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1[O-],CC/N=C\c1ccc(S(=O)(=O)O)cc1[O-]	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1[O-]	mol30556	CC/N=C/c1ccc(S(=O)(=O)O)cc1O
3.79	AttenGpKa training set	0	-1	CC/[NH+]=C\c1ccc(S(=O)(=O)O)cc1[O-],CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/N=C\c1ccc(S(=O)(=O)O)cc1O	CC/N=C\c1ccc(S(=O)(=O)[O-])cc1O,CC/[NH+]=C\c1ccc(S(=O)(=O)[O-])cc1[O-],CC/N=C\c1ccc(S(=O)(=O)O)cc1[O-]	mol30556	CC/N=C/c1ccc(S(=O)(=O)O)cc1O
11.52	AttenGpKa training set	0	-1	Cc1ccc(C(C)(C)C)c(O)c1	Cc1ccc(C(C)(C)C)c([O-])c1	mol30558	Cc1ccc(C(C)(C)C)c(O)c1
10.48	AttenGpKa training set	0	-1	CCc1ccc(C(C)C)c(O)c1	CCc1ccc(C(C)C)c([O-])c1	mol30559	CCc1ccc(C(C)C)c(O)c1
8.0	AttenGpKa training set	0	-1	CN(C)C(=O)c1ccccc1O	CN(C)C(=O)c1ccccc1[O-]	mol30561	CN(C)C(=O)c1ccccc1O
5.56	AttenGpKa training set	0	-1	Oc1c(F)cc(F)c(F)c1F	[O-]c1c(F)cc(F)c(F)c1F	mol30562	Oc1c(F)cc(F)c(F)c1F
10.5	AttenGpKa training set	0	-1	COc1ccc(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(OC)ccc1O,COc1ccc([O-])c(C(C)=O)c1	mol30564	COc1ccc(O)c(C(C)=O)c1
6.26	AttenGpKa training set	0	-1	CC1=C(C)C(=O)C(O)=C(C)C1=O	CC1=C(C)C(=O)C([O-])=C(C)C1=O,[CH2-]C1=C(C)C(=O)C(C)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C)=C(C)C1=O,[CH2-]C1=C(C)C(=O)C(O)=C(C)C1=O	mol30565	CC1=C(C)C(=O)C(O)=C(C)C1=O
10.01	AttenGpKa training set	0	-1	COc1ccc(C(C)=O)c(O)c1	[CH2-]C(=O)c1ccc(OC)cc1O,COc1ccc(C(C)=O)c([O-])c1	mol30566	COc1ccc(C(C)=O)c(O)c1
10.01	AttenGpKa training set	0	-1	C[Si](C)(C)c1cccc(O)c1	C[Si](C)(C)c1cccc([O-])c1	mol30567	C[Si](C)(C)c1cccc(O)c1
9.53	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(O)c(O)c1	CC(C)(C)c1ccc([O-])c(O)c1,CC(C)(C)c1ccc(O)c([O-])c1	mol30569	CC(C)(C)c1ccc(O)c(O)c1
14.0	AttenGpKa training set	-1	-2	CC(C)(C)c1ccc([O-])c(O)c1,CC(C)(C)c1ccc(O)c([O-])c1	CC(C)(C)c1ccc([O-])c([O-])c1	mol30569	CC(C)(C)c1ccc(O)c(O)c1
11.2	AttenGpKa training set	-1	-2	Cc1cc([O-])c(C(C)C)cc1O,Cc1cc(O)c(C(C)C)cc1[O-]	Cc1cc([O-])c(C(C)C)cc1[O-]	mol30570	Cc1cc(O)c(C(C)C)cc1O
10.6	AttenGpKa training set	-1	-2	COc1cc([O-])c(C)c(C)c1O,COc1cc(O)c(C)c(C)c1[O-]	COc1cc([O-])c(C)c(C)c1[O-]	mol30573	COc1cc(O)c(C)c(C)c1O
9.9	AttenGpKa training set	0	-1	Cc1c(C)c(O)c(O)c(C)c1O	Cc1c(C)c(O)c([O-])c(C)c1O,Cc1c(C)c(O)c(O)c(C)c1[O-],Cc1c(C)c(O)c(C)c(O)c1[O-]	mol30574	Cc1c(C)c(O)c(O)c(C)c1O
10.9	AttenGpKa training set	-1	-2	COc1c(C)c([O-])cc(C)c1O,COc1c(C)c(O)cc(C)c1[O-]	COc1c(C)c([O-])cc(C)c1[O-]	mol30575	COc1c(C)c(O)cc(C)c1O
10.7	AttenGpKa training set	-1	-2	COc1c(O)cc(C)c([O-])c1C,COc1c([O-])cc(C)c(O)c1C	COc1c([O-])cc(C)c([O-])c1C	mol30576	COc1c(O)cc(C)c(O)c1C
6.39	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(Cl)c1	CC(=O)c1ccc([O-])c(Cl)c1,[CH2-]C(=O)c1ccc(O)c(Cl)c1	mol30577	CC(=O)c1ccc(O)c(Cl)c1
9.6	AttenGpKa training set	0	-1	CC(=O)c1cc(Cl)ccc1O	CC(=O)c1cc(Cl)ccc1[O-],[CH2-]C(=O)c1cc(Cl)ccc1O	mol30578	CC(=O)c1cc(Cl)ccc1O
9.46	AttenGpKa training set	0	-1	CC(=O)c1ccc(Cl)cc1O	[CH2-]C(=O)c1ccc(Cl)cc1O,CC(=O)c1ccc(Cl)cc1[O-]	mol30579	CC(=O)c1ccc(Cl)cc1O
3.195	AttenGpKa training set	0	-1	O=C(O)c1ccc(O)c(O)c1O	O=C(O)c1ccc(O)c([O-])c1O,O=C(O)c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1O,O=C(O)c1ccc(O)c(O)c1[O-]	mol30580	O=C(O)c1ccc(O)c(O)c1O
8.84	AttenGpKa training set	-1	-2	O=C(O)c1ccc(O)c([O-])c1O,O=C(O)c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1O,O=C(O)c1ccc(O)c(O)c1[O-]	O=C(O)c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1[O-],O=C(O)c1ccc([O-])c([O-])c1O,O=C(O)c1ccc(O)c([O-])c1[O-],O=C([O-])c1ccc(O)c([O-])c1O	mol30580	O=C(O)c1ccc(O)c(O)c1O
12.4	AttenGpKa training set	-2	-3	O=C(O)c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc([O-])c(O)c1O,O=C([O-])c1ccc(O)c(O)c1[O-],O=C(O)c1ccc([O-])c([O-])c1O,O=C(O)c1ccc(O)c([O-])c1[O-],O=C([O-])c1ccc(O)c([O-])c1O	O=C([O-])c1ccc([O-])c([O-])c1O,O=C([O-])c1ccc([O-])c(O)c1[O-],O=C([O-])c1ccc(O)c([O-])c1[O-],O=C(O)c1ccc([O-])c([O-])c1[O-]	mol30580	O=C(O)c1ccc(O)c(O)c1O
9.8	AttenGpKa training set	0	-1	COc1cc(O)c(OC)cc1O	COc1cc(O)c(OC)cc1[O-]	mol30581	COc1cc(O)c(OC)cc1O
9.6	AttenGpKa training set	0	-1	COc1c(O)ccc(O)c1OC	COc1c([O-])ccc(O)c1OC	mol30582	COc1c(O)ccc(O)c1OC
10.6	AttenGpKa training set	-1	-2	COc1cc([O-])cc(OC)c1O,COc1cc(O)cc(OC)c1[O-]	COc1cc([O-])cc(OC)c1[O-]	mol30583	COc1cc(O)cc(OC)c1O
9.1	AttenGpKa training set	0	-1	[O-]c1ccc(-c2cccc[nH+]2)cc1,Oc1ccc(-c2ccccn2)cc1	[O-]c1ccc(-c2ccccn2)cc1	mol30584	Oc1ccc(-c2ccccn2)cc1
9.14	AttenGpKa training set	0	-1	Oc1ccc(-c2cccnc2)cc1,[O-]c1ccc(-c2ccc[nH+]c2)cc1	[O-]c1ccc(-c2cccnc2)cc1	mol30585	Oc1ccc(-c2cccnc2)cc1
8.73	AttenGpKa training set	0	-1	Oc1ccc(-c2ncccn2)cc1,[O-]c1ccc(-c2nccc[nH+]2)cc1	[O-]c1ccc(-c2ncccn2)cc1	mol30586	Oc1ccc(-c2ncccn2)cc1
6.49	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1Cl	O=[N+]([O-])c1ccc([O-])cc1Cl	mol30587	O=[N+]([O-])c1ccc(O)cc1Cl
7.82	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(O)ccc1Cl	O=[N+]([O-])c1cc([O-])ccc1Cl	mol30588	O=[N+]([O-])c1cc(O)ccc1Cl
9.57	AttenGpKa training set	-1	-2	O=[S@@](O)c1cc(O)ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1O,O=[S@@](O)c1cc([O-])ccc1O	O=[S@@]([O-])c1cc([O-])ccc1O,O=[S@@](O)c1cc([O-])ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1[O-]	mol30590	O=S(O)c1cc(O)ccc1O
11.9	AttenGpKa training set	-2	-3	O=[S@@]([O-])c1cc([O-])ccc1O,O=[S@@](O)c1cc([O-])ccc1[O-],O=[S@@]([O-])c1cc(O)ccc1[O-]	O=[S@@]([O-])c1cc([O-])ccc1[O-]	mol30590	O=S(O)c1cc(O)ccc1O
9.0	AttenGpKa training set	-1	-2	[O-]c1cc(O)c(O)c2ccccc12,[O-]c1cc(O)c2ccccc2c1O,[O-]c1c(O)cc(O)c2ccccc12	[O-]c1cc(O)c([O-])c2ccccc12,[O-]c1cc([O-])c2ccccc2c1O,[O-]c1cc(O)c2ccccc2c1[O-]	mol30592	Oc1cc(O)c2ccccc2c1O
11.0	AttenGpKa training set	-2	-3	[O-]c1cc(O)c([O-])c2ccccc12,[O-]c1cc([O-])c2ccccc2c1O,[O-]c1cc(O)c2ccccc2c1[O-]	[O-]c1cc([O-])c2ccccc2c1[O-]	mol30592	Oc1cc(O)c2ccccc2c1O
10.3	AttenGpKa training set	0	-1	Oc1ccc(C2CCCCC2)cc1	[O-]c1ccc(C2CCCCC2)cc1	mol30593	Oc1ccc(C2CCCCC2)cc1
10.53	AttenGpKa training set	0	-1	Oc1ccccc1C1CCCCC1	[O-]c1ccccc1C1CCCCC1	mol30594	Oc1ccccc1C1CCCCC1
7.9	AttenGpKa training set	0	-1	Oc1cc(Cl)c(O)cc1Cl	[O-]c1cc(Cl)c(O)cc1Cl	mol30595	Oc1cc(Cl)c(O)cc1Cl
10.0	AttenGpKa training set	-1	-2	[O-]c1cc(Cl)c(O)cc1Cl	[O-]c1cc(Cl)c([O-])cc1Cl	mol30595	Oc1cc(Cl)c(O)cc1Cl
6.95	AttenGpKa training set	0	-1	Oc1ccc(Cl)c(Cl)c1O	[O-]c1ccc(Cl)c(Cl)c1O,[O-]c1c(O)ccc(Cl)c1Cl	mol30596	Oc1ccc(Cl)c(Cl)c1O
8.26	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)cc1O	[O-]c1cc(Cl)c(Cl)cc1O	mol30597	Oc1cc(Cl)c(Cl)cc1O
7.2	AttenGpKa training set	0	-1	Oc1cc(Cl)cc(Cl)c1O	[O-]c1c(O)cc(Cl)cc1Cl,[O-]c1cc(Cl)cc(Cl)c1O	mol30598	Oc1cc(Cl)cc(Cl)c1O
9.35	AttenGpKa training set	0	-1	Oc1ccc(OC(F)(F)F)cc1	[O-]c1ccc(OC(F)(F)F)cc1	mol30599	Oc1ccc(OC(F)(F)F)cc1
9.02	AttenGpKa training set	0	-1	Oc1cccc(OC(F)(F)F)c1	[O-]c1cccc(OC(F)(F)F)c1	mol30600	Oc1cccc(OC(F)(F)F)c1
10.5	AttenGpKa training set	0	-1	CCCc1ccc(CCC)c(O)c1	CCCc1ccc(CCC)c([O-])c1	mol30602	CCCc1ccc(CCC)c(O)c1
11.61	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)(C)C)cc1C	Cc1cc([O-])c(C(C)(C)C)cc1C	mol30603	Cc1cc(O)c(C(C)(C)C)cc1C
10.75	AttenGpKa training set	0	-1	CCCCCCc1ccc(O)cc1	CCCCCCc1ccc([O-])cc1	mol30604	CCCCCCc1ccc(O)cc1
6.5	AttenGpKa training set	0	-1	CC(=O)NC(=O)c1ccccc1O	CC(=O)NC(=O)c1ccccc1[O-],CC(=O)[N-]C(=O)c1ccccc1O	mol30605	CC(=O)NC(=O)c1ccccc1O
5.92	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C(C(C)C)=CC1=O	CC1=C(O)C(=O)C([C-](C)C)=CC1=O,[CH2-]C1=C(O)C(=O)C(C(C)C)=CC1=O,CC1=C([O-])C(=O)C(C(C)C)=CC1=O	mol30607	CC1=C(O)C(=O)C(C(C)C)=CC1=O
6.2	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C(O)C1=O	[CH2-]C1=CC(=O)C(C(C)C)=C(O)C1=O,CC1=CC(=O)C([C-](C)C)=C(O)C1=O,CC1=CC(=O)C(C(C)C)=C([O-])C1=O	mol30608	CC1=CC(=O)C(C(C)C)=C(O)C1=O
10.5	AttenGpKa training set	0	-1	C/[NH+]=C\c1c(CO)cnc(C)c1[O-],C/N=C\c1c(CO)c[nH+]c(C)c1[O-],C/N=C\c1c(CO)cnc(C)c1O	C/N=C\c1c(C[O-])cnc(C)c1O,C/N=C\c1c(CO)cnc(C)c1[O-]	mol30609	C/N=C\c1c(CO)cnc(C)c1O
6.9	AttenGpKa training set	0	-1	CC(=O)c1cc([N+](=O)[O-])ccc1O	[CH2-]C(=O)c1cc([N+](=O)[O-])ccc1O,CC(=O)c1cc([N+](=O)[O-])ccc1[O-]	mol30610	CC(=O)c1cc([N+](=O)[O-])ccc1O
10.0	AttenGpKa training set	-1	-2	[O-]c1c(F)c(F)c(O)c(F)c1F	[O-]c1c(F)c(F)c([O-])c(F)c1F	mol30612	Oc1c(F)c(F)c(O)c(F)c1F
6.325	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(O)c(F)c1F	[O-]c1c(F)c(F)c(O)c(F)c1F	mol30612	Oc1c(F)c(F)c(O)c(F)c1F
5.4	AttenGpKa training set	0	-1	NC(=O)c1cc([N+](=O)[O-])ccc1O	[NH-]C(=O)c1cc([N+](=O)[O-])ccc1O,NC(=O)c1cc([N+](=O)[O-])ccc1[O-]	mol30613	NC(=O)c1cc([N+](=O)[O-])ccc1O
9.05	AttenGpKa training set	0	-1	Oc1cccc2c1Cc1ccccc1-2	[O-]c1cccc2c1Cc1ccccc1-2,Oc1cccc2c1[cH-]c1ccccc12	mol30614	Oc1cccc2c1Cc1ccccc1-2
10.2	AttenGpKa training set	0	-1	Cc1cc(O)c(C(C)C)c(O)c1O	Cc1cc([O-])c(C(C)C)c(O)c1O,Cc1cc(O)c(C(C)C)c([O-])c1O,Cc1cc(O)c(C(C)C)c(O)c1[O-]	mol30616	Cc1cc(O)c(C(C)C)c(O)c1O
12.9	AttenGpKa training set	-2	-3	Cc1cc([O-])c(C(C)C)c([O-])c1O,Cc1cc(O)c(C(C)C)c([O-])c1[O-],Cc1cc([O-])c(C(C)C)c(O)c1[O-]	Cc1cc([O-])c(C(C)C)c([O-])c1[O-]	mol30616	Cc1cc(O)c(C(C)C)c(O)c1O
9.5	AttenGpKa training set	0	-1	Cc1c(O)cc(C(C)C)c(O)c1O	Cc1c(O)cc(C(C)C)c([O-])c1O,Cc1c([O-])cc(C(C)C)c(O)c1O,Cc1c(O)cc(C(C)C)c(O)c1[O-]	mol30617	Cc1c(O)cc(C(C)C)c(O)c1O
11.2	AttenGpKa training set	-1	-2	COc1c(C)c(O)c(C)c(C)c1[O-],COc1c(C)c([O-])c(C)c(C)c1O	COc1c(C)c([O-])c(C)c(C)c1[O-]	mol30618	COc1c(C)c(O)c(C)c(C)c1O
7.81	AttenGpKa training set	0	-1	O=S1(=O)CCc2cc(O)ccc21	O=S1(=O)CCc2cc([O-])ccc21	mol10614	O=S1(=O)CCc2cc(O)ccc21
10.29	AttenGpKa training set	0	-1	Oc1ccc(Cc2ccccc2)cc1	[O-]c1ccc(Cc2ccccc2)cc1	mol30619	Oc1ccc(Cc2ccccc2)cc1
10.32	AttenGpKa training set	0	-1	Oc1ccccc1Cc1ccccc1	[O-]c1ccccc1Cc1ccccc1	mol30621	Oc1ccccc1Cc1ccccc1
9.865	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccccc2)cc1	[O-]c1ccc(Oc2ccccc2)cc1	mol30622	Oc1ccc(Oc2ccccc2)cc1
11.5	AttenGpKa training set	-1	-2	[O-]c1ccc(O)c(-c2ccccc2)c1,[O-]c1ccc(O)cc1-c1ccccc1	[O-]c1ccc([O-])c(-c2ccccc2)c1	mol30623	Oc1ccc(O)c(-c2ccccc2)c1
4.5	AttenGpKa training set	0	-1	O=Cc1ccc2cccc(O)c2c1O	O=Cc1ccc2cccc(O)c2c1[O-],O=Cc1ccc2cccc([O-])c2c1O	mol30624	O=Cc1ccc2cccc(O)c2c1O
8.29	AttenGpKa training set	0	-1	COc1cc(Cl)c(Cl)cc1O	COc1cc(Cl)c(Cl)cc1[O-]	mol30625	COc1cc(Cl)c(Cl)cc1O
8.41	AttenGpKa training set	0	-1	C/C=C/COC(=O)c1ccc(O)cc1	C/C=C/COC(=O)c1ccc([O-])cc1	mol30626	C/C=C/COC(=O)c1ccc(O)cc1
11.15	AttenGpKa training set	0	-1	CCCCCCCc1ccc(O)cc1	CCCCCCCc1ccc([O-])cc1	mol30627	CCCCCCCc1ccc(O)cc1
8.25	AttenGpKa training set	0	-1	CC[NH+](CC)c1ccc(C=O)c([O-])c1,CCN(CC)c1ccc(C=O)c(O)c1	CCN(CC)c1ccc(C=O)c([O-])c1	mol30628	CCN(CC)c1ccc(C=O)c(O)c1
8.59	AttenGpKa training set	1	0	CC(C)c1ccc(O)c(C[NH+](C)C)c1	CC(C)c1ccc(O)c(CN(C)C)c1,CC(C)c1ccc([O-])c(C[NH+](C)C)c1	mol30629	CC(C)c1ccc(O)c(CN(C)C)c1
8.66	AttenGpKa training set	0	-1	Oc1ccc(SC(F)(F)F)cc1	[O-]c1ccc(SC(F)(F)F)cc1	mol30630	Oc1ccc(SC(F)(F)F)cc1
8.97	AttenGpKa training set	0	-1	Oc1cccc(SC(F)(F)F)c1	[O-]c1cccc(SC(F)(F)F)c1	mol30631	Oc1cccc(SC(F)(F)F)c1
9.43	AttenGpKa training set	0	-1	CC(=O)Oc1ccc(O)c(C(C)=O)c1	[CH2-]C(=O)c1cc(OC(C)=O)ccc1O,CC(=O)Oc1ccc([O-])c(C(C)=O)c1	mol30632	CC(=O)Oc1ccc(O)c(C(C)=O)c1
4.99	AttenGpKa training set	0	-1	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O	[CH2-]C1=C(O)C(=O)C(C(C)C)=C(O)C1=O,CC1=C([O-])C(=O)C(C(C)C)=C(O)C1=O,CC1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C(O)C(=O)C([C-](C)C)=C(O)C1=O	mol30636	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O
7.35	AttenGpKa training set	-1	-2	[CH2-]C1=C(O)C(=O)C(C(C)C)=C(O)C1=O,CC1=C([O-])C(=O)C(C(C)C)=C(O)C1=O,CC1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C(O)C(=O)C([C-](C)C)=C(O)C1=O	CC1=C([O-])C(=O)C([C-](C)C)=C(O)C1=O,CC1=C(O)C(=O)C([C-](C)C)=C([O-])C1=O,[CH2-]C1=C(O)C(=O)C([C-](C)C)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C(C)C)=C([O-])C1=O,CC1=C([O-])C(=O)C(C(C)C)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C(C)C)=C(O)C1=O	mol30636	CC1=C(O)C(=O)C(C(C)C)=C(O)C1=O
4.7	AttenGpKa training set	0	-1	O=C1C=C(c2ccccc2)C(=O)C=C1O	O=C1C=C(c2ccccc2)C(=O)C=C1[O-]	mol30640	O=C1C=C(c2ccccc2)C(=O)C=C1O
9.5	AttenGpKa training set	-1	-2	Cc1cc(S(=O)(=O)O)cc(C)c1[O-],Cc1cc(S(=O)(=O)[O-])cc(C)c1O	Cc1cc(S(=O)(=O)[O-])cc(C)c1[O-]	mol30644	Cc1cc(S(=O)(=O)O)cc(C)c1O
11.1	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccc(O)cc2)cc1	[O-]c1ccc(Oc2ccc(O)cc2)cc1	mol30645	Oc1ccc(Oc2ccc(O)cc2)cc1
11.2	AttenGpKa training set	0	-1	Oc1ccc(Oc2ccc(O)cc2)cc1	[O-]c1ccc(Oc2ccc(O)cc2)cc1	mol30645	Oc1ccc(Oc2ccc(O)cc2)cc1
9.4	AttenGpKa training set	-1	-2	[O-]c1cc(O)c(-c2ccccc2)cc1O,[O-]c1cc(-c2ccccc2)c(O)cc1O,[O-]c1cc(O)c(O)cc1-c1ccccc1	[O-]c1cc([O-])c(-c2ccccc2)cc1O,[O-]c1cc(-c2ccccc2)c([O-])cc1O,[O-]c1cc(O)c(-c2ccccc2)cc1[O-]	mol30646	Oc1cc(O)c(-c2ccccc2)cc1O
8.3	AttenGpKa training set	0	-1	CC(=O)[C@H]1CCc2cccc(O)c2C1=O	CC(=O)[C-]1CCc2cccc(O)c2C1=O,CC(=O)[C@H]1CCc2cccc([O-])c2C1=O,[CH2-]C(=O)[C@H]1CCc2cccc(O)c2C1=O	mol30649	CC(=O)C1CCc2cccc(O)c2C1=O
7.5	AttenGpKa training set	0	-1	Cc1c(CO)cc(O)c2c(O)cccc12	Cc1c(C[O-])cc(O)c2c(O)cccc12,Cc1c(CO)cc([O-])c2c(O)cccc12,Cc1c(CO)cc(O)c2c([O-])cccc12	mol30650	Cc1c(CO)cc(O)c2c(O)cccc12
8.39	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc([O-])c(O)c1O,O=S(=O)([O-])c1ccc(O)c(O)c1O	O=S(=O)([O-])c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c(O)c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c(O)c1O,O=S(=O)(O)c1ccc([O-])c([O-])c1O	mol30651	O=S(=O)(O)c1ccc(O)c(O)c1O
11.4	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc(O)c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c(O)c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1O,O=S(=O)(O)c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c(O)c1O,O=S(=O)(O)c1ccc([O-])c([O-])c1O	O=S(=O)([O-])c1ccc([O-])c(O)c1[O-],O=S(=O)(O)c1ccc([O-])c([O-])c1[O-],O=S(=O)([O-])c1ccc(O)c([O-])c1[O-],O=S(=O)([O-])c1ccc([O-])c([O-])c1O	mol30651	O=S(=O)(O)c1ccc(O)c(O)c1O
11.5	AttenGpKa training set	0	-1	CCCCCCCCc1ccc(O)cc1	CCCCCCCCc1ccc([O-])cc1	mol30652	CCCCCCCCc1ccc(O)cc1
11.51	AttenGpKa training set	0	-1	CC(C)(C)c1ccc(C(C)(C)C)c(O)c1	CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1	mol30653	CC(C)(C)c1ccc(C(C)(C)C)c(O)c1
5.12	AttenGpKa training set	0	-1	O=C1CCCc2cc([N+](=O)[O-])cc(O)c21	O=C1[CH-]CCc2cc([N+](=O)[O-])cc(O)c21,O=C1CCCc2cc([N+](=O)[O-])cc([O-])c21	mol30656	O=C1CCCc2cc([N+](=O)[O-])cc(O)c21
7.2	AttenGpKa training set	1	0	CCN(CC)CC(=[OH+])c1ccc(O)cc1,CC[NH+](CC)CC(=O)c1ccc(O)cc1	CC[NH+](CC)CC(=O)c1ccc([O-])cc1,CCN(CC)CC(=O)c1ccc(O)cc1	mol30657	CCN(CC)CC(=O)c1ccc(O)cc1
10.1	AttenGpKa training set	0	-1	CC[NH+](CC)CC(=O)c1ccc([O-])cc1,CCN(CC)CC(=O)c1ccc(O)cc1	CCN([CH-]C(=O)c1ccc(O)cc1)CC,CCN(CC)CC(=O)c1ccc([O-])cc1	mol30657	CCN(CC)CC(=O)c1ccc(O)cc1
4.83	AttenGpKa training set	1	0	C[NH+](C)c1ccc2c(c1)Cc1ccccc1-2	CN(C)c1ccc2c(c1)Cc1ccccc1-2	mol21997	CN(C)c1ccc2c(c1)Cc1ccccc1-2
6.7	AttenGpKa training set	0	-1	Oc1cc(Cl)c(Cl)c(Cl)c1O	[O-]c1cc(Cl)c(Cl)c(Cl)c1O,[O-]c1c(O)cc(Cl)c(Cl)c1Cl	mol30660	Oc1cc(Cl)c(Cl)c(Cl)c1O
7.89	AttenGpKa training set	0	-1	CC(C)OC(=O)c1cc(O)c(O)c(O)c1	CC(C)OC(=O)c1cc(O)c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c(O)c1	mol30662	CC(C)OC(=O)c1cc(O)c(O)c(O)c1
10.9	AttenGpKa training set	-1	-2	CC(C)OC(=O)c1cc(O)c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c(O)c1	CC(C)OC(=O)c1cc([O-])c([O-])c(O)c1,CC(C)OC(=O)c1cc([O-])c(O)c([O-])c1	mol30662	CC(C)OC(=O)c1cc(O)c(O)c(O)c1
9.61	AttenGpKa training set	0	-1	Cc1ccc(C(=O)c2ccccc2)c(O)c1	Cc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30663	Cc1ccc(C(=O)c2ccccc2)c(O)c1
10.075	AttenGpKa training set	0	-1	Cc1ccc(O)c(C(=O)c2ccccc2)c1	Cc1ccc([O-])c(C(=O)c2ccccc2)c1	mol30665	Cc1ccc(O)c(C(=O)c2ccccc2)c1
6.28	AttenGpKa training set	1	0	[NH2+]=C(Nc1ccccc1)c1ccccc1O	[NH2+]=C(Nc1ccccc1)c1ccccc1[O-],N=C(Nc1ccccc1)c1ccccc1O	mol30666	N=C(Nc1ccccc1)c1ccccc1O
10.49	AttenGpKa training set	0	-1	CC(C)(c1ccccc1)c1ccc(O)cc1	CC(C)(c1ccccc1)c1ccc([O-])cc1	mol30671	CC(C)(c1ccccc1)c1ccc(O)cc1
9.54	AttenGpKa training set	0	-1	O=C(Nc1ccccc1)c1ccc(O)cc1	O=C([N-]c1ccccc1)c1ccc(O)cc1,O=C(Nc1ccccc1)c1ccc([O-])cc1	mol30672	O=C(Nc1ccccc1)c1ccc(O)cc1
8.5	AttenGpKa training set	0	-1	Cc1cc([O-])ccc1[NH+]=C1C=CC(=O)C=C1,Cc1cc(O)ccc1N=C1C=CC(=O)C=C1	Cc1cc([O-])ccc1N=C1C=CC(=O)C=C1	mol30673	Cc1cc(O)ccc1N=C1C=CC(=O)C=C1
8.4	AttenGpKa training set	0	-1	Cc1cc(N=C2C=CC(=O)C=C2)ccc1O,Cc1cc([NH+]=C2C=CC(=O)C=C2)ccc1[O-]	Cc1cc(N=C2C=CC(=O)C=C2)ccc1[O-]	mol30674	Cc1cc(N=C2C=CC(=O)C=C2)ccc1O
9.82	AttenGpKa training set	0	-1	CC(=O)c1cc(Br)ccc1O	[CH2-]C(=O)c1cc(Br)ccc1O,CC(=O)c1cc(Br)ccc1[O-]	mol30675	CC(=O)c1cc(Br)ccc1O
8.8	AttenGpKa training set	0	-1	O=C(Oc1ccccc1)c1ccccc1O	O=C(Oc1ccccc1)c1ccccc1[O-]	mol30677	O=C(Oc1ccccc1)c1ccccc1O
8.7	AttenGpKa training set	0	-1	O=C(Oc1ccccc1O)c1ccccc1	O=C(Oc1ccccc1[O-])c1ccccc1	mol30678	O=C(Oc1ccccc1O)c1ccccc1
11.58	AttenGpKa training set	-1	-2	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	O=C(c1ccccc1)c1ccc([O-])cc1[O-]	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
8.26	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(O)cc1O	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
11.42	AttenGpKa training set	-1	-2	O=C(c1ccccc1)c1ccc(O)cc1[O-],O=C(c1ccccc1)c1ccc([O-])cc1O	O=C(c1ccccc1)c1ccc([O-])cc1[O-]	mol30679	O=C(c1ccccc1)c1ccc(O)cc1O
13.095	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2)c([O-])c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
-4.29	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
1.69	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1,Oc1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c(O)c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
6.44	AttenGpKa training set	0	-1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1,Oc1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2)c(O)c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1,[O-]c1ccc(/N=[NH+]/c2ccccc2)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2)c([O-])c1	mol30680	Oc1ccc(/N=N/c2ccccc2)c(O)c1
10.5	AttenGpKa training set	0	-1	Oc1ccc(Sc2ccc(O)cc2)cc1	[O-]c1ccc(Sc2ccc(O)cc2)cc1	mol30687	Oc1ccc(Sc2ccc(O)cc2)cc1
10.9	AttenGpKa training set	0	-1	Oc1ccc(Sc2ccc(O)cc2)cc1	[O-]c1ccc(Sc2ccc(O)cc2)cc1	mol30687	Oc1ccc(Sc2ccc(O)cc2)cc1
6.08	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1O,O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])ccc1[O-]	mol30689	O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1O
7.3	AttenGpKa training set	1	0	O=C(C[NH+]1CCCCC1)c1ccc(O)cc1,Oc1ccc(C(=[OH+])CN2CCCCC2)cc1	O=C(C[NH+]1CCCCC1)c1ccc([O-])cc1,O=C(CN1CCCCC1)c1ccc(O)cc1	mol30691	O=C(CN1CCCCC1)c1ccc(O)cc1
9.6	AttenGpKa training set	0	-1	O=C(C[NH+]1CCCCC1)c1ccc([O-])cc1,O=C(CN1CCCCC1)c1ccc(O)cc1	O=C([CH-]N1CCCCC1)c1ccc(O)cc1,O=C(CN1CCCCC1)c1ccc([O-])cc1	mol30691	O=C(CN1CCCCC1)c1ccc(O)cc1
8.57	AttenGpKa training set	0	-1	Oc1cccc(S(F)(F)(F)(F)F)c1	[O-]c1cccc(S(F)(F)(F)(F)F)c1	mol30692	Oc1cccc(S(F)(F)(F)(F)F)c1
8.37	AttenGpKa training set	0	-1	Oc1ccc(S(F)(F)(F)(F)F)cc1	[O-]c1ccc(S(F)(F)(F)(F)F)cc1	mol30693	Oc1ccc(S(F)(F)(F)(F)F)cc1
10.325	AttenGpKa training set	0	-1	CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1	CC(C)(C)c1cc([O-])c(O)c(C(C)(C)C)c1,CC(C)(C)c1cc(O)c([O-])c(C(C)(C)C)c1	mol30696	CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1
7.9	AttenGpKa training set	0	-1	COC(=O)CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)CNCC(=O)c1ccc([O-])cc1,COC(=O)CN[CH-]C(=O)c1ccc(O)cc1	mol30699	COC(=O)CNCC(=O)c1ccc(O)cc1
6.2	AttenGpKa training set	1	0	COC(=[OH+])CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc(O)cc1,COC(=O)CNCC(=[OH+])c1ccc(O)cc1	COC(=O)CNCC(=O)c1ccc(O)cc1,COC(=O)C[NH2+]CC(=O)c1ccc([O-])cc1	mol30699	COC(=O)CNCC(=O)c1ccc(O)cc1
7.47	AttenGpKa training set	0	-1	COc1c(O)cc(Cl)c(Cl)c1Cl	COc1c([O-])cc(Cl)c(Cl)c1Cl	mol30703	COc1c(O)cc(Cl)c(Cl)c1Cl
7.2	AttenGpKa training set	0	-1	COc1cc(Cl)c(Cl)c(Cl)c1O	COc1cc(Cl)c(Cl)c(Cl)c1[O-]	mol30704	COc1cc(Cl)c(Cl)c(Cl)c1O
6.79	AttenGpKa training set	0	-1	O=S(=O)(c1ccc(O)cc1)C(F)(F)F	O=S(=O)(c1ccc([O-])cc1)C(F)(F)F	mol30705	O=S(=O)(c1ccc(O)cc1)C(F)(F)F
7.87	AttenGpKa training set	0	-1	O=S(=O)(c1cccc(O)c1)C(F)(F)F	O=S(=O)(c1cccc([O-])c1)C(F)(F)F	mol30706	O=S(=O)(c1cccc(O)c1)C(F)(F)F
5.48	AttenGpKa training set	0	-1	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1O	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1[O-]	mol30711	CCOC(=O)Oc1cc([N+](=O)[O-])ccc1O
9.54	AttenGpKa training set	0	-1	Cc1ccc(NC(=O)c2ccc(O)cc2)cc1	Cc1ccc(NC(=O)c2ccc([O-])cc2)cc1,Cc1ccc([N-]C(=O)c2ccc(O)cc2)cc1	mol30712	Cc1ccc(NC(=O)c2ccc(O)cc2)cc1
10.86	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(-c2ccccc2)ccc1[O-],CN(C)Cc1cc(-c2ccccc2)ccc1O	CN(C)Cc1cc(-c2ccccc2)ccc1[O-]	mol30713	CN(C)Cc1cc(-c2ccccc2)ccc1O
8.95	AttenGpKa training set	0	-1	Oc1cccc(OC(F)(F)C(F)(F)F)c1	[O-]c1cccc(OC(F)(F)C(F)(F)F)c1	mol30715	Oc1cccc(OC(F)(F)C(F)(F)F)c1
9.32	AttenGpKa training set	0	-1	Oc1ccc(OC(F)(F)C(F)(F)F)cc1	[O-]c1ccc(OC(F)(F)C(F)(F)F)cc1	mol30716	Oc1ccc(OC(F)(F)C(F)(F)F)cc1
9.53	AttenGpKa training set	0	-1	COc1ccc(O)c(C(=O)c2ccccc2)c1	COc1ccc([O-])c(C(=O)c2ccccc2)c1	mol30717	COc1ccc(O)c(C(=O)c2ccccc2)c1
9.385	AttenGpKa training set	0	-1	COc1ccc(C(=O)c2ccccc2)c(O)c1	COc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30718	COc1ccc(C(=O)c2ccccc2)c(O)c1
-1.19	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2O)c(O)c1	[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1O,Oc1ccc(/N=[NH+]/c2ccccc2O)c(O)c1,[O-]c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2O)c(O)c1,Oc1ccc(/[NH+]=N/c2ccccc2O)c(O)c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
6.08	AttenGpKa training set	0	-1	[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2O)c([O-])c1,Oc1ccc(/N=N/c2ccccc2O)c(O)c1,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1O,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2[O-])c(O)c1,[O-]c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],[O-]c1ccc(/N=[NH+]/c2ccccc2O)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1O,[O-]c1ccccc1/[NH+]=N/c1ccc(O)cc1O,[O-]c1ccc(/[NH+]=N/c2ccccc2O)c(O)c1,[O-]c1ccccc1/N=[NH+]/c1ccc(O)cc1O	[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2O)c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2O)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2O)c([O-])c1,[O-]c1ccccc1/N=N/c1ccc(O)cc1O,[O-]c1cc(O)ccc1/N=N/c1ccccc1O,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1[O-],[O-]c1ccccc1/N=[NH+]/c1ccc(O)cc1[O-],[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c(O)c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
10.76	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
15.09	AttenGpKa training set	-2	-3	[O-]c1ccccc1/N=N/c1ccc(O)cc1[O-],[O-]c1ccc(/N=N/c2ccccc2O)c([O-])c1,[O-]c1ccc(/N=N/c2ccccc2[O-])c(O)c1,[O-]c1ccc(/N=[NH+]/c2ccccc2[O-])c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2[O-])c([O-])c1	[O-]c1ccc(/N=N/c2ccccc2[O-])c([O-])c1	mol30724	Oc1ccc(/N=N/c2ccccc2O)c(O)c1
9.07	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cc(Cl)ccc1O	O=C(c1ccccc1)c1cc(Cl)ccc1[O-]	mol30729	O=C(c1ccccc1)c1cc(Cl)ccc1O
8.3	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc(Cl)cc1O	O=C(c1ccccc1)c1ccc(Cl)cc1[O-]	mol30730	O=C(c1ccccc1)c1ccc(Cl)cc1O
6.8	AttenGpKa training set	-1	-2	Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-],Cc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30734	Cc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
7.0	AttenGpKa training set	0	-1	O=C1C=CC(=Nc2ccc(O)c(Cl)c2)C=C1,O=C1C=CC(=[NH+]c2ccc([O-])c(Cl)c2)C=C1	O=C1C=CC(=Nc2ccc([O-])c(Cl)c2)C=C1	mol30735	O=C1C=CC(=Nc2ccc(O)c(Cl)c2)C=C1
11.96	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C2CCCCC2)ccc1[O-],CN(C)Cc1cc(C2CCCCC2)ccc1O	CN(C)Cc1cc(C2CCCCC2)ccc1[O-]	mol30736	CN(C)Cc1cc(C2CCCCC2)ccc1O
8.2	AttenGpKa training set	0	-1	CC(=O)CC[C@]1(C)OC(=O)c2c(O)cccc21	CC(=O)CC[C@]1(C)OC(=O)c2c([O-])cccc21,CC(=O)[CH-]C[C@]1(C)OC(=O)c2c(O)cccc21,[CH2-]C(=O)CC[C@]1(C)OC(=O)c2c(O)cccc21	mol30741	CC(=O)CCC1(C)OC(=O)c2c(O)cccc21
5.72	AttenGpKa training set	0	-1	Cc1n[nH+]c(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2O)s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2O)s1,Cc1nnc(/N=[NH+]/c2ccc(O)cc2[O-])s1,Cc1n[nH+]c(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc(O)cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/[NH+]=N/c2ccc([O-])cc2[O-])s1	Cc1nnc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2[O-])s1	mol30744	Cc1nnc(/N=N/c2ccc(O)cc2O)s1
8.09	AttenGpKa training set	0	-1	Cc1n[nH+]c(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2O)s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1[nH+]nc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2O)s1,Cc1nnc(/N=[NH+]/c2ccc(O)cc2[O-])s1,Cc1n[nH+]c(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc(O)cc2[O-])s1,Cc1[nH+][nH+]c(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc(O)cc2O)s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/[NH+]=N/c2ccc([O-])cc2[O-])s1	Cc1nnc(/N=N/c2ccc(O)cc2[O-])s1,Cc1nnc(/N=[NH+]/c2ccc([O-])cc2[O-])s1,Cc1nnc(/N=N/c2ccc([O-])cc2O)s1,Cc1[nH+]nc(/N=N/c2ccc([O-])cc2[O-])s1,Cc1nnc(/[NH+]=N/c2ccc([O-])cc2[O-])s1,Cc1n[nH+]c(/N=N/c2ccc([O-])cc2[O-])s1	mol30744	Cc1nnc(/N=N/c2ccc(O)cc2O)s1
7.3	AttenGpKa training set	1	0	C[N+](C)(C)CC(=O)c1ccc(O)cc1	C[N+](C)(C)CC(=O)c1ccc([O-])cc1,C[N+](C)(C)[CH-]C(=O)c1ccc(O)cc1	mol30746	C[N+](C)(C)CC(=O)c1ccc(O)cc1
6.3	AttenGpKa training set	0	-1	Oc1c(Cl)cc(-c2ccccc2)cc1Cl	[O-]c1c(Cl)cc(-c2ccccc2)cc1Cl	mol30749	Oc1c(Cl)cc(-c2ccccc2)cc1Cl
10.8	AttenGpKa training set	-1	-2	CC(C)(C)c1cc(C(C)(C)C)c(O)c([O-])c1O,CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1[O-]	CC(C)(C)c1cc(C(C)(C)C)c([O-])c(O)c1[O-],CC(C)(C)c1cc(C(C)(C)C)c(O)c([O-])c1[O-]	mol30753	CC(C)(C)c1cc(C(C)(C)C)c(O)c(O)c1O
8.7	AttenGpKa training set	-1	-2	[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)[O-])c12,Nc1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)[O-])c12	Nc1cccc2c([O-])ccc(S(=O)(=O)[O-])c12	mol30754	Nc1cccc2c(O)ccc(S(=O)(=O)O)c12
4.78	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)ccc(S(=O)(=O)[O-])c12,[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)O)c12	[NH3+]c1cccc2c([O-])ccc(S(=O)(=O)[O-])c12,Nc1cccc2c([O-])ccc(S(=O)(=O)O)c12,Nc1cccc2c(O)ccc(S(=O)(=O)[O-])c12	mol30754	Nc1cccc2c(O)ccc(S(=O)(=O)O)c12
9.0	AttenGpKa training set	-1	-2	Nc1cccc2c(O)c(S(=O)(=O)[O-])ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)[O-])ccc12,Nc1cccc2c([O-])c(S(=O)(=O)O)ccc12	Nc1cccc2c([O-])c(S(=O)(=O)[O-])ccc12	mol30755	Nc1cccc2c(O)c(S(=O)(=O)O)ccc12
3.87	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)c(S(=O)(=O)[O-])ccc12,Nc1cccc2c(O)c(S(=O)(=O)O)ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)O)ccc12	Nc1cccc2c(O)c(S(=O)(=O)[O-])ccc12,[NH3+]c1cccc2c([O-])c(S(=O)(=O)[O-])ccc12,Nc1cccc2c([O-])c(S(=O)(=O)O)ccc12	mol30755	Nc1cccc2c(O)c(S(=O)(=O)O)ccc12
9.6	AttenGpKa training set	-1	-2	Nc1c(S(=O)(=O)O)ccc2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])ccc2c(O)cccc12	Nc1c(S(=O)(=O)[O-])ccc2c([O-])cccc12	mol30756	Nc1c(S(=O)(=O)O)ccc2c(O)cccc12
1.48	AttenGpKa training set	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2c(O)cccc12,Nc1c(S(=O)(=O)O)ccc2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)ccc2c([O-])cccc12	Nc1c(S(=O)(=O)O)ccc2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])ccc2c(O)cccc12	mol30756	Nc1c(S(=O)(=O)O)ccc2c(O)cccc12
11.7	AttenGpKa training set	-1	-2	[NH3+]c1ccc(S(=O)(=O)[O-])c2c([O-])cccc12,Nc1ccc(S(=O)(=O)[O-])c2c(O)cccc12,Nc1ccc(S(=O)(=O)O)c2c([O-])cccc12	Nc1ccc(S(=O)(=O)[O-])c2c([O-])cccc12	mol30757	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12
2.36	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12,[NH3+]c1ccc(S(=O)(=O)O)c2c([O-])cccc12,[NH3+]c1ccc(S(=O)(=O)[O-])c2c(O)cccc12	[NH3+]c1ccc(S(=O)(=O)[O-])c2c([O-])cccc12,Nc1ccc(S(=O)(=O)[O-])c2c(O)cccc12,Nc1ccc(S(=O)(=O)O)c2c([O-])cccc12	mol30757	Nc1ccc(S(=O)(=O)O)c2c(O)cccc12
8.6	AttenGpKa training set	-1	-2	Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,Nc1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol30758	Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
4.006666667	AttenGpKa training set	0	-1	[NH3+]c1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1	Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1,Nc1ccc2c([O-])cc(S(=O)(=O)O)cc2c1,[NH3+]c1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1	mol30758	Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
8.94	AttenGpKa training set	-1	-2	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1	Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1	mol30759	Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
3.945	AttenGpKa training set	0	-1	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,[NH3+]c1ccc2cc(S(=O)(=O)O)cc([O-])c2c1	[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)O)cc([O-])c2c1,Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1	mol30759	Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1
9.0	AttenGpKa training set	-1	-2	Nc1cccc2c(O)cc(S(=O)(=O)[O-])cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)[O-])cc12,Nc1cccc2c([O-])cc(S(=O)(=O)O)cc12	Nc1cccc2c([O-])cc(S(=O)(=O)[O-])cc12	mol30760	Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
4.3	AttenGpKa training set	0	-1	[NH3+]c1cccc2c(O)cc(S(=O)(=O)[O-])cc12,Nc1cccc2c(O)cc(S(=O)(=O)O)cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)O)cc12	Nc1cccc2c(O)cc(S(=O)(=O)[O-])cc12,[NH3+]c1cccc2c([O-])cc(S(=O)(=O)[O-])cc12,Nc1cccc2c([O-])cc(S(=O)(=O)O)cc12	mol30760	Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
9.0	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc2ccccc2c([O-])c1O,O=S(=O)([O-])c1cc2ccccc2c(O)c1O,O=S(=O)(O)c1cc2ccccc2c(O)c1[O-]	O=S(=O)([O-])c1cc2ccccc2c([O-])c1O,O=S(=O)([O-])c1cc2ccccc2c(O)c1[O-],O=S(=O)(O)c1cc2ccccc2c([O-])c1[O-]	mol30761	O=S(=O)(O)c1cc2ccccc2c(O)c1O
7.8	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc(O)c([O-])c2ccccc12,O=S(=O)([O-])c1cc(O)c(O)c2ccccc12,O=S(=O)(O)c1cc([O-])c(O)c2ccccc12	O=S(=O)([O-])c1cc(O)c([O-])c2ccccc12,O=S(=O)(O)c1cc([O-])c([O-])c2ccccc12,O=S(=O)([O-])c1cc([O-])c(O)c2ccccc12	mol30762	O=S(=O)(O)c1cc(O)c(O)c2ccccc12
8.8	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc([O-])c2ccccc2c1O,O=S(=O)([O-])c1cc(O)c2ccccc2c1O,O=S(=O)(O)c1cc(O)c2ccccc2c1[O-]	O=S(=O)(O)c1cc([O-])c2ccccc2c1[O-],O=S(=O)([O-])c1cc(O)c2ccccc2c1[O-],O=S(=O)([O-])c1cc([O-])c2ccccc2c1O	mol30763	O=S(=O)(O)c1cc(O)c2ccccc2c1O
4.1	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])c(C(C)C)c(O)c1[N+](=O)[O-]	Cc1cc([N+](=O)[O-])c(C(C)C)c([O-])c1[N+](=O)[O-]	mol30766	Cc1cc([N+](=O)[O-])c(C(C)C)c(O)c1[N+](=O)[O-]
7.05	AttenGpKa training set	0	-1	CC(=O)c1ccc(O)c(C(=O)c2ccccc2)c1	CC(=O)c1ccc([O-])c(C(=O)c2ccccc2)c1,[CH2-]C(=O)c1ccc(O)c(C(=O)c2ccccc2)c1	mol30769	CC(=O)c1ccc(O)c(C(=O)c2ccccc2)c1
8.9	AttenGpKa training set	0	-1	O=C(/C=C/c1ccccc1)Oc1ccccc1O	O=C(/C=C/c1ccccc1)Oc1ccccc1[O-]	mol30770	O=C(/C=C/c1ccccc1)Oc1ccccc1O
11.8	AttenGpKa training set	0	-1	CN(C)Cc1cc(Cc2ccccc2)ccc1O,C[NH+](C)Cc1cc(Cc2ccccc2)ccc1[O-]	CN(C)Cc1cc(Cc2ccccc2)ccc1[O-]	mol30774	CN(C)Cc1cc(Cc2ccccc2)ccc1O
7.7	AttenGpKa training set	-1	-2	O=S(=O)(O)c1cc(Cl)cc(Cl)c1[O-],O=S(=O)([O-])c1cc(Cl)cc(Cl)c1O	O=S(=O)([O-])c1cc(Cl)cc(Cl)c1[O-]	mol30775	O=S(=O)(O)c1cc(Cl)cc(Cl)c1O
5.96	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1O	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1[O-]	mol30779	O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1O
7.07	AttenGpKa training set	0	-1	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1[O-]	mol30780	O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1O
9.55	AttenGpKa training set	0	-1	COc1ccc(NC(=O)c2ccc(O)cc2)cc1	COc1ccc(NC(=O)c2ccc([O-])cc2)cc1,COc1ccc([N-]C(=O)c2ccc(O)cc2)cc1	mol30783	COc1ccc(NC(=O)c2ccc(O)cc2)cc1
8.3	AttenGpKa training set	0	-1	O=C1CCCc2c1c(O)c1c(O)cccc1c2O	O=C1CCCc2c1c([O-])c1c(O)cccc1c2O,O=C1CCCc2c1c(O)c1c([O-])cccc1c2O,O=C1[CH-]CCc2c1c(O)c1c(O)cccc1c2O,O=C1CCCc2c1c(O)c1c(O)cccc1c2[O-]	mol30784	O=C1CCCc2c1c(O)c1c(O)cccc1c2O
4.7	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2C	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2C	mol30785	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C
10.2	AttenGpKa training set	-1	-2	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@@H]2C,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@@H]2C	Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@@H]2C	mol30785	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C
8.9	AttenGpKa training set	0	-1	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1[O-],Cc1cc([O-])c(-c2cc(O)c(C)cc2O)cc1O	mol30794	Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O
9.5	AttenGpKa training set	0	-1	O=C(Nc1ccc(Cl)cc1)c1ccc(O)cc1	O=C(Nc1ccc(Cl)cc1)c1ccc([O-])cc1,O=C([N-]c1ccc(Cl)cc1)c1ccc(O)cc1	mol30797	O=C(Nc1ccc(Cl)cc1)c1ccc(O)cc1
-1.11	AttenGpKa training set	2	1	Oc1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
2.23	AttenGpKa training set	1	0	Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1,[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1Cl,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1Cl,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
6.19	AttenGpKa training set	0	-1	[O-]c1cc(O)ccc1/[NH+]=N/c1ccccc1Cl,[O-]c1cc(O)ccc1/N=[NH+]/c1ccccc1Cl,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1,Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1,[O-]c1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1	[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
12.69	AttenGpKa training set	-1	-2	[O-]c1ccc(/N=[NH+]/c2ccccc2Cl)c([O-])c1,[O-]c1ccc(/[NH+]=N/c2ccccc2Cl)c([O-])c1,[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl,[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1	[O-]c1ccc(/N=N/c2ccccc2Cl)c([O-])c1	mol30799	Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1
7.88	AttenGpKa training set	0	-1	Cc1nnc(/N=[NH+]/c2cc(C)c(C)cc2[O-])s1,Cc1nnc(/[NH+]=N/c2cc(C)c(C)cc2[O-])s1,Cc1nnc(/N=N/c2cc(C)c(C)cc2O)s1,Cc1[nH+]nc(/N=N/c2cc(C)c(C)cc2[O-])s1,Cc1n[nH+]c(/N=N/c2cc(C)c(C)cc2[O-])s1	Cc1nnc(/N=N/c2cc(C)c(C)cc2[O-])s1	mol30800	Cc1nnc(/N=N/c2cc(C)c(C)cc2O)s1
10.0	AttenGpKa training set	0	-1	Oc1ccc(SSc2ccc(O)cc2)cc1	[O-]c1ccc(SSc2ccc(O)cc2)cc1	mol30803	Oc1ccc(SSc2ccc(O)cc2)cc1
10.5	AttenGpKa training set	0	-1	Oc1ccc(SSc2ccc(O)cc2)cc1	[O-]c1ccc(SSc2ccc(O)cc2)cc1	mol30803	Oc1ccc(SSc2ccc(O)cc2)cc1
8.59	AttenGpKa training set	0	-1	O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21	O=C1[CH-]CCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21,O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c([O-])c21	mol30806	O=C1CCCc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c21
8.58	AttenGpKa training set	0	-1	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	Cc1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O,Cc1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O	mol30809	Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
-2.5	AttenGpKa training set	3	2	C[N+](C)=C1C=CC(=[NH+]c2ccc([NH+](C)C)cc2)C=C1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1
3.4	AttenGpKa training set	2	1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1
8.7	AttenGpKa training set	0	-1	Cc1cc([O-])c(C(C)C)cc1[NH+]=C1C=CC(=O)C=C1,Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1	Cc1cc([O-])c(C(C)C)cc1N=C1C=CC(=O)C=C1	mol30814	Cc1cc(O)c(C(C)C)cc1N=C1C=CC(=O)C=C1
8.8	AttenGpKa training set	0	-1	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1O,Cc1cc([NH+]=C2C=CC(=O)C=C2)c(C(C)C)cc1[O-]	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1[O-]	mol30815	Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1O
7.25	AttenGpKa training set	0	-1	COc1c(O)c(OC)c(Cl)c(Cl)c1Cl	COc1c([O-])c(OC)c(Cl)c(Cl)c1Cl	mol30817	COc1c(O)c(OC)c(Cl)c(Cl)c1Cl
8.35	AttenGpKa training set	0	-1	CC(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1	CC(=O)Oc1ccc(C(=O)c2ccccc2)c([O-])c1	mol30818	CC(=O)Oc1ccc(C(=O)c2ccccc2)c(O)c1
5.68	AttenGpKa training set	0	-1	O=C(NC(=O)c1ccccc1O)c1ccccc1O	O=C(NC(=O)c1ccccc1O)c1ccccc1[O-],O=C([N-]C(=O)c1ccccc1O)c1ccccc1O	mol30819	O=C(NC(=O)c1ccccc1O)c1ccccc1O
10.09	AttenGpKa training set	-2	-3	O=C(NC(=O)c1ccccc1[O-])c1ccccc1[O-],O=C([N-]C(=O)c1ccccc1O)c1ccccc1[O-]	O=C([N-]C(=O)c1ccccc1[O-])c1ccccc1[O-]	mol30819	O=C(NC(=O)c1ccccc1O)c1ccccc1O
9.5	AttenGpKa training set	0	-1	O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1	O=C([N-]c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1,O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc([O-])cc1	mol30822	O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
11.87	AttenGpKa training set	-1	-2	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])cc1,O=[N+]([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])cc1,O=[N+]([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])cc1,O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2O)cc1	O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])cc1	mol30823	O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1
11.63	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cccc(/N=[NH+]/c2ccc([O-])cc2[O-])c1,O=[N+]([O-])c1cccc(/N=N/c2ccc(O)cc2[O-])c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2ccc([O-])cc2[O-])c1,O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])cc2O)c1	O=[N+]([O-])c1cccc(/N=N/c2ccc([O-])cc2[O-])c1	mol30824	O=[N+]([O-])c1cccc(/N=N/c2ccc(O)cc2O)c1
-5.53	AttenGpKa training set	2	1	O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O
2.77	AttenGpKa training set	1	0	O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O,O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1[O-],O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc([O-])cc1O,O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc([O-])cc1O,O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1[O-],O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1[O-]	mol30825	O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O
6.19	AttenGpKa training set	0	-1	COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	COc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl	mol30826	COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
3.5	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O,O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol30835	O=[N+]([O-])c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
9.92	AttenGpKa training set	-1	-2	C=CCc1ccc(O)c(-c2ccc([O-])c(CC=C)c2)c1,C=CCc1ccc([O-])c(-c2ccc(O)c(CC=C)c2)c1	C=CCc1ccc([O-])c(-c2ccc([O-])c(CC=C)c2)c1	mol30842	C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
10.7	AttenGpKa training set	-1	-2	C=CCc1ccc(O)c(-c2ccc([O-])c(CC=C)c2)c1,C=CCc1ccc([O-])c(-c2ccc(O)c(CC=C)c2)c1	C=CCc1ccc([O-])c(-c2ccc([O-])c(CC=C)c2)c1	mol30842	C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
7.01	AttenGpKa training set	0	-1	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2O)c1	mol30843	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
10.64	AttenGpKa training set	-1	-2	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2O)c1	C=CCc1ccc([O-])c(-c2cc(CC=C)ccc2[O-])c1	mol30843	C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
10.9	AttenGpKa training set	0	-1	C=CCc1cc(/N=N/c2ccccc2)c(O)c(OC)c1,C=CCc1cc(/N=[NH+]/c2ccccc2)c([O-])c(OC)c1,C=CCc1cc(/[NH+]=N/c2ccccc2)c([O-])c(OC)c1	C=CCc1cc(/N=N/c2ccccc2)c([O-])c(OC)c1	mol30845	C=CCc1cc(/N=N/c2ccccc2)c(O)c(OC)c1
7.05	AttenGpKa training set	0	-1	Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12	[O-]c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12	mol30847	Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
8.64	AttenGpKa training set	0	-1	O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	O=C1c2cccc([O-])c2C(=O)c2c(O)cc(CO)cc21,O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[O-])cc21,O=C1c2cc(CO)cc([O-])c2C(=O)c2c(O)cccc21	mol30848	O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
6.855	AttenGpKa training set	0	-1	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	Cc1cc([O-])c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc([O-])c1C2=O	mol30849	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
5.3	AttenGpKa training set	0	-1	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1O	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1[O-]	mol30862	O=C1C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1O
7.2	AttenGpKa training set	0	-1	O=C1C=CC(=[NH+]c2ccc([O-])c(Br)c2)C=C1,O=C1C=CC(=Nc2ccc(O)c(Br)c2)C=C1	O=C1C=CC(=Nc2ccc([O-])c(Br)c2)C=C1	mol30863	O=C1C=CC(=Nc2ccc(O)c(Br)c2)C=C1
7.7	AttenGpKa training set	0	-1	O=C1C=CC(=Nc2ccc(O)cc2Br)C=C1,O=C1C=CC(=[NH+]c2ccc([O-])cc2Br)C=C1	O=C1C=CC(=Nc2ccc([O-])cc2Br)C=C1	mol30864	O=C1C=CC(=Nc2ccc(O)cc2Br)C=C1
10.58	AttenGpKa training set	0	-1	CN(C)Cc1cc(I)ccc1O,C[NH+](C)Cc1cc(I)ccc1[O-]	CN(C)Cc1cc(I)ccc1[O-]	mol30865	CN(C)Cc1cc(I)ccc1O
6.4	AttenGpKa training set	1	0	CCCCCCC[C@H](C)c1ccc(O)c(C[NH+](C)C)c1	CCCCCCC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1,CCCCCCC[C@H](C)c1ccc(O)c(CN(C)C)c1	mol30868	CCCCCCCC(C)c1ccc(O)c(CN(C)C)c1
10.8	AttenGpKa training set	0	-1	CCCCCCC[C@H](C)c1ccc([O-])c(C[NH+](C)C)c1,CCCCCCC[C@H](C)c1ccc(O)c(CN(C)C)c1	CCCCCCC[C@H](C)c1ccc([O-])c(CN(C)C)c1	mol30868	CCCCCCCC(C)c1ccc(O)c(CN(C)C)c1
9.4	AttenGpKa training set	-2	-3	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1O,Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1O,Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c(O)c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c([O-])c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c([O-])c1O,Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c(O)c1O	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1[O-],Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1O,Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c([O-])c2O)c(O)c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2[O-])c(O)c1[O-],Cc1cc(O)c(-c2c([O-])cc(C)c(O)c2O)c([O-])c1[O-],Cc1cc([O-])c(-c2c(O)cc(C)c(O)c2[O-])c([O-])c1O,Cc1cc([O-])c(-c2c([O-])cc(C)c(O)c2O)c(O)c1[O-],Cc1cc(O)c(-c2c(O)cc(C)c([O-])c2O)c([O-])c1[O-]	mol30870	Cc1cc(O)c(-c2c(O)cc(C)c(O)c2O)c(O)c1O
10.2	AttenGpKa training set	-1	-2	[O-]c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1O,[O-]c1c(O)cc(-c2ccccc2)c(O)c1-c1ccccc1,[O-]c1c(-c2ccccc2)cc(O)c(O)c1-c1ccccc1	[O-]c1c(O)cc(-c2ccccc2)c([O-])c1-c1ccccc1,[O-]c1cc(-c2ccccc2)c([O-])c(-c2ccccc2)c1O,[O-]c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1[O-]	mol30871	Oc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1O
4.72	AttenGpKa training set	0	-1	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	mol30880	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
8.51	AttenGpKa training set	-1	-2	O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	O=C(O)c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O,O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O,O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O	mol30880	O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
8.58	AttenGpKa training set	0	-1	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O,COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O	mol30881	COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
9.9	AttenGpKa training set	-1	-2	CCCCCCCCc1cc([O-])c([S@](=O)O)cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)O)cc1[O-]	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1[O-],CCCCCCCCc1cc([O-])c([S@](=O)O)cc1[O-]	mol30882	CCCCCCCCc1cc(O)c(S(=O)O)cc1O
11.8	AttenGpKa training set	-2	-3	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1O,CCCCCCCCc1cc(O)c([S@](=O)[O-])cc1[O-],CCCCCCCCc1cc([O-])c([S@](=O)O)cc1[O-]	CCCCCCCCc1cc([O-])c([S@](=O)[O-])cc1[O-]	mol30882	CCCCCCCCc1cc(O)c(S(=O)O)cc1O
9.0	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1O,O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)O)c1[O-]	O=S(=O)([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-]	mol30884	O=S(=O)(O)c1cc(Cl)cc(S(=O)(=O)O)c1O
6.28	AttenGpKa training set	0	-1	O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1	O=c1ccc2c(-c3ccccc3)c3ccc([O-])cc3oc-2c1	mol30887	O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1
8.3	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc2c(O)c(O)c3ccccc3c2c1,O=S(=O)(O)c1ccc2c(O)c([O-])c3ccccc3c2c1,O=S(=O)(O)c1ccc2c([O-])c(O)c3ccccc3c2c1	O=S(=O)([O-])c1ccc2c(O)c([O-])c3ccccc3c2c1,O=S(=O)([O-])c1ccc2c([O-])c(O)c3ccccc3c2c1,O=S(=O)(O)c1ccc2c([O-])c([O-])c3ccccc3c2c1	mol30891	O=S(=O)(O)c1ccc2c(O)c(O)c3ccccc3c2c1
9.24	AttenGpKa training set	-1	-2	Cc1ccc([O-])c(/[NH+]=N/c2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc([O-])c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1,Cc1ccc([O-])c(/N=[NH+]/c2ccc(S(=O)(=O)[O-])cc2)c1,Cc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c1	Cc1ccc([O-])c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c1	mol30900	Cc1ccc(O)c(/N=N/c2ccc(S(=O)(=O)O)cc2)c1
8.5	AttenGpKa training set	0	-1	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc(O)ccc21	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc([O-])ccc21	mol30909	O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2cc(O)ccc21
11.2	AttenGpKa training set	-1	-2	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c(O)c1)C2=O,COc1ccc2c(c1)OC/C(=C\c1ccc(O)c([O-])c1)C2=O	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c([O-])c1)C2=O	mol30910	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O
7.1	AttenGpKa training set	0	-1	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O	COc1ccc2c(c1)OC/C(=C\c1ccc([O-])c(O)c1)C2=O,COc1ccc2c(c1)OC/C(=C\c1ccc(O)c([O-])c1)C2=O	mol30910	COc1ccc2c(c1)OC/C(=C\c1ccc(O)c(O)c1)C2=O
6.02	AttenGpKa training set	0	-1	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1O	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1[O-]	mol30914	O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1O
-0.33	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
0.17	AttenGpKa training set	1	0	O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
6.62	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)(O)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)c(O)c1	O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)c(O)c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2O)c([O-])c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
13.4	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])c(O)c1,O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2O)c([O-])c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc([O-])cc2[O-])c([O-])c1,O=S(=O)(O)c1ccc(/N=N/c2ccc([O-])cc2[O-])c([O-])c1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([O-])cc2[O-])c([O-])c1	mol30919	O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
8.1	AttenGpKa training set	0	-1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc(O)cc1,COC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])cc1,COC(=O)[C@@H](Cc1ccccc1)N[CH-]C(=O)c1ccc(O)cc1	mol30921	COC(=O)C(Cc1ccccc1)NCC(=O)c1ccc(O)cc1
7.1	AttenGpKa training set	0	-1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc(O)cc1,COC(=O)[C@@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc([O-])cc1	COC(=O)[C@@H](Cc1ccccc1)NCC(=O)c1ccc([O-])cc1,COC(=O)[C@@H](Cc1ccccc1)N[CH-]C(=O)c1ccc(O)cc1	mol30921	COC(=O)C(Cc1ccccc1)NCC(=O)c1ccc(O)cc1
2.9	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1[O-],O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)[O-])cc2c1[O-]	mol30922	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O
8.54	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	O=S(=O)([O-])c1cc([O-])c2ccc(Nc3ccccc3)cc2c1	mol30923	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
0.25	AttenGpKa training set	0	-1	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc(O)c2ccc([NH2+]c3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	O=S(=O)([O-])c1cc(O)c2ccc(Nc3ccccc3)cc2c1,O=S(=O)(O)c1cc([O-])c2ccc(Nc3ccccc3)cc2c1,O=S(=O)([O-])c1cc([O-])c2ccc([NH2+]c3ccccc3)cc2c1	mol30923	O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
5.4	AttenGpKa training set	1	0	CCCN(CCC)c1ccc(/N=N/c2ccccc2C(O)=[OH+])cc1,CCC[NH+](CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,CCC[NH+](CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,CCCN(CCC)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1	CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)[O-])cc1,CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1,CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1	mol30932	CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
4.34	AttenGpKa training set	2	1	C[NH+](C)c1ccc(N=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,CN(C)c1ccc([NH+]=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,C[NH+](C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1	C[NH+](C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1,CN(C)c1ccc(N=C2c3ccccc3C(=[OH+])c3ccccc32)cc1,CN(C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1	mol30940	CN(C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1
10.62	AttenGpKa training set	-1	-2	O=S(=O)(O)c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3ccccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3ccccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)cc1	mol30942	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1
-1.96	AttenGpKa training set	2	1	Cc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	Cc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,Cc1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,Cc1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	mol30949	Cc1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
9.7	AttenGpKa training set	-1	-2	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12	Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12	mol30951	Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12
4.08	AttenGpKa training set	0	-1	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/[NH+]=N\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=[NH+]\c3ccccc3)c12,[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12	[NH3+]c1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/[NH+]=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c([O-])ccc(/N=[NH+]\c3ccccc3)c12,Nc1c(S(=O)(=O)O)ccc2c([O-])ccc(/N=N\c3ccccc3)c12,Nc1c(S(=O)(=O)[O-])ccc2c(O)ccc(/N=N\c3ccccc3)c12	mol30951	Nc1c(S(=O)(=O)O)ccc2c(O)ccc(/N=N\c3ccccc3)c12
8.48	AttenGpKa training set	-1	-2	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12	Nc1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c([O-])cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12
2.6	AttenGpKa training set	1	0	[NH3+]c1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12	Nc1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=[NH+]\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)O)cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c([O-])cccc12,Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12,Nc1c(S(=O)(=O)[O-])cc(/[NH+]=N\c2ccccc2)c2c(O)cccc12,[NH3+]c1c(S(=O)(=O)[O-])cc(/N=[NH+]\c2ccccc2)c2c([O-])cccc12,[NH3+]c1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c([O-])cccc12	mol30952	Nc1c(S(=O)(=O)O)cc(/N=N\c2ccccc2)c2c(O)cccc12
9.4	AttenGpKa training set	0	-1	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1[O-]	mol30953	Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
5.2	AttenGpKa training set	-2	-3	O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1,O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)[O-])cc(S(=O)(=O)O)c2c1	O=[N+]([O-])c1ccc2c([O-])c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1	mol30955	O=[N+]([O-])c1ccc2c(O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
2.0	AttenGpKa training set	0	-1	O=S(=O)([O-])c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2ccc(Nc3ccccc3)cc2)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	O=S(=O)([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol30957	O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
7.95	AttenGpKa training set	-1	-2	Cc1ccc(O)c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=[NH+]/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1	Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1	mol30961	Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
12.05	AttenGpKa training set	-2	-3	Cc1ccc([O-])c(/N=[NH+]/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c(O)cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/[NH+]=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc(O)c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1,Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)O)c3ccccc23)c1	Cc1ccc([O-])c(/N=N/c2c([O-])cc(S(=O)(=O)[O-])c3ccccc23)c1	mol30961	Cc1ccc(O)c(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1
-2.11	AttenGpKa training set	2	1	COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	COc1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,COc1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1,COc1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1	mol30963	COc1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
6.75	AttenGpKa training set	-2	-3	CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(O)c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12	CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12,CC(=O)[N-]c1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc([O-])c12,CC(=O)[N-]c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc([O-])c12	mol30964	CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
-2.4	AttenGpKa training set	2	1	O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1	O=S(=O)(O)c1ccc2c(/N=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=N/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c(O)ccc2c1,O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3cccc(Cl)c3)c([O-])ccc2c1	mol30966	O=S(=O)(O)c1ccc2c(/N=N/c3cccc(Cl)c3)c(O)ccc2c1
3.78	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2ccccc21	mol30969	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21
4.945	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2ccccc21	mol30969	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2ccccc21
4.055	AttenGpKa training set	0	-1	C#Cc1cc(I)c(O)c(I)c1	C#Cc1cc(I)c([O-])c(I)c1	mol30972	C#Cc1cc(I)c(O)c(I)c1
-2.78	AttenGpKa training set	2	1	O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1	O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,O=[N+]([O-])c1cccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1	mol30973	O=[N+]([O-])c1cccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1
9.1	AttenGpKa training set	0	-1	O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21	O=C1C=C/C(=C(/c2ccccc2)c2ccc([O-])c3ccccc23)c2ccccc21	mol5758	O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21
10.88	AttenGpKa training set	-1	-2	O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3ccccc23)c2ccccc12,O=S(=O)(O)c1ccc(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c2ccccc12	mol30976	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)c2ccccc12
1.05	AttenGpKa training set	0	-1	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol30978	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
7.96	AttenGpKa training set	-1	-2	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O,CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	CC1=C/C(=C(\c2ccc([O-])c(C)c2)c2ccccc2S(=O)(=O)[O-])C=CC1=O	mol30978	CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O
1.5	AttenGpKa training set	0	-1	CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C=C/C1=C(/c1ccc([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol30979	CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O
8.3	AttenGpKa training set	0	-1	Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21	Cc1cc([O-])ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21	mol5752	Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
8.6	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c([O-])cc1C,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C	mol30981	CC1=CC(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)cc1C
6.61	AttenGpKa training set	0	-1	CCc1cc2c(cc1O)Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21	CCc1cc2c(cc1[O-])Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21	mol30984	CCc1cc2c(cc1O)Oc1cc(O)c(CC)cc1C21OC(=O)c2ccccc21
4.6	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O	mol30986	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O
7.5	AttenGpKa training set	-2	-3	Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c(O)c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1O,Cc1c2c(c([O-])c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc([O-])c(C(N)=O)c([O-])c1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc([O-])c(C([NH-])=O)c([O-])c1O,Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c(O)c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c([O-])c1[O-],Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2c1cc(O)c(C([NH-])=O)c([O-])c1O	mol30986	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2c1cc(O)c(C(N)=O)c(O)c1O
3.92	AttenGpKa training set	0	-1	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	O=C1OC2(c3cc(Cl)c([O-])cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	mol30989	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21
4.94	AttenGpKa training set	0	-1	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	O=C1OC2(c3cc(Cl)c([O-])cc3Oc3cc(O)c(Cl)cc32)c2ccccc21	mol30989	O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21
8.55	AttenGpKa training set	1	0	Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1	[O-]c1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1	mol30990	Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
3.98	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	mol30992	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21
6.285	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21	mol30992	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(F)c(F)c(F)c(F)c21
3.995	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F	O=C1OC2(c3ccccc31)c1cc(F)c([O-])c(F)c1Oc1c2cc(F)c(O)c1F	mol30994	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F
3.61	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F	O=C1OC2(c3ccccc31)c1cc(F)c([O-])c(F)c1Oc1c2cc(F)c(O)c1F	mol30994	O=C1OC2(c3ccccc31)c1cc(F)c(O)c(F)c1Oc1c2cc(F)c(O)c1F
10.44	AttenGpKa training set	-2	-3	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c([O-])ccc2c1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)ccc23)cc1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1	mol30995	O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
8.9	AttenGpKa training set	0	-1	Cc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C	Cc1c([O-])ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C	mol30996	Cc1c(O)ccc(C2(c3ccc(O)c(C)c3C)OS(=O)(=O)c3ccccc32)c1C
8.6	AttenGpKa training set	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1O	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1[O-]	mol30997	Cc1cc(C2(c3cc(C)c(O)c(C)c3)OS(=O)(=O)c3ccccc32)cc(C)c1O
8.4	AttenGpKa training set	0	-1	O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	O=C1OC(c2ccc([O-])c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	mol31000	O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
11.495	AttenGpKa training set	-2	-3	O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1O,O=C([O-])c1cc(/N=N/c2ccc(/N=[NH+]/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)ccc1[O-],O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=[NH+]/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/[NH+]=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-],O=C([O-])c1cc(/N=N/c2ccc(/[NH+]=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-]	O=C([O-])c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1[O-]	mol31004	O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)ccc1O
1.32	AttenGpKa training set	0	-1	Oc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F	[O-]c1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F	mol31006	Oc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
11.59	AttenGpKa training set	-2	-3	Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/[NH+]=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=[NH+]/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1,Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)c(C)c1	Cc1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1	mol31007	Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1
3.68	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	mol31008	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21
5.4	AttenGpKa training set	0	-1	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	O=C1OC2(c3cc(F)c([O-])cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21	mol31008	O=C1OC2(c3cc(F)c(O)cc3Oc3cc(O)c(F)cc32)c2c(F)c(F)c(F)c(F)c21
3.8	AttenGpKa training set	1	0	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	[O-]c1cc(O)cc2[o+]c(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12,[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,[O-]c1cc(O)c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1,[O-][C@H]1[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O,[O-][C@@H]1[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@H](CO)[C@H]1O,[O-]c1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,[O-][C@H]1[C@H](O)[C@@H](O)[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@@H]1CO,[O-]C[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	mol31009	OC[C@H]1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
11.45	AttenGpKa training set	-2	-3	COc1cc(S(=O)(=O)[O-])c(C)cc1/[NH+]=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=[NH+]/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12,COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)O)ccc12	COc1cc(S(=O)(=O)[O-])c(C)cc1/N=N/c1c([O-])ccc2cc(S(=O)(=O)[O-])ccc12	mol31010	COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12
8.2	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21	mol31012	O=S1(=O)OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21
6.0	AttenGpKa training set	0	-1	CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O	CC1=C[C@@H]([C@@H](c2ccccc2)c2cc(C)c([O-])c(Br)c2)C=C(Br)C1=O,Cc1cc([C@H](c2ccccc2)[c-]2cc(C)c(=O)c(Br)c2)cc(Br)c1O	mol31014	CC1=CC(C(c2ccccc2)c2cc(C)c(O)c(Br)c2)C=C(Br)C1=O
8.9	AttenGpKa training set	-1	-2	Cc1cc(O)c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21,Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21	Cc1cc([O-])c(C(C)C)cc1[C@@]1(c2cc(C)c([O-])c(C(C)C)c2)OS(=O)(=O)c2ccccc21	mol31017	Cc1cc(O)c(C(C)C)cc1C1(c2cc(C)c(O)c(C(C)C)c2)OS(=O)(=O)c2ccccc21
1.75	AttenGpKa training set	0	-1	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c([O-])cc1C)c1ccccc1S(=O)(=O)O,[CH2-]C1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O,CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)[O-]	mol31018	CC1=CC(=O)C(C(C)C)=C/C1=C(/c1cc(C(C)C)c(O)cc1C)c1ccccc1S(=O)(=O)O
3.57	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol31019	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
6.3	AttenGpKa training set	0	-1	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	O=C1OC2(c3ccc([O-])cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	mol31019	O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
9.49	AttenGpKa training set	-3	-4	O=C(O)c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1[nH+]n(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=[NH+]/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)OO)cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c(O)c1/N=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/[NH+]=N/c1ccc([S@@](=O)O[O-])cc1,O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)OO)cc1	O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1	mol31020	O=C(O)c1nn(-c2ccc(S(=O)OO)cc2)c(O)c1/N=N/c1ccc(S(=O)OO)cc1
4.78	AttenGpKa training set	1	0	Oc1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl	[O-]c1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl	mol31021	Oc1c(Cl)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1Cl
7.44	AttenGpKa training set	-1	-2	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
9.27	AttenGpKa training set	-3	-4	CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C([O-])=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)([O-])[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
3.3	AttenGpKa training set	1	0	C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=[OH+])C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2([OH2+])C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=[OH+])[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=[OH+])c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)([OH2+])[C@H]3C[C@@H]12	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	mol31026	CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
7.9	AttenGpKa training set	0	-1	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl	mol31027	CC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
4.24	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br	O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc(O)c1Br	mol31028	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
4.96	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br	O=C1OC2(c3ccccc31)c1ccc([O-])c(Br)c1Oc1c2ccc(O)c1Br	mol31028	O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
10.36	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=[NH+]/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,O=S(=O)([O-])c1ccc(/[NH+]=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)cc3)c([O-])c(S(=O)(=O)[O-])cc2c1	O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol31029	O=S(=O)(O)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
-2.0	AttenGpKa training set	0	-1	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c([O-])c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F	mol31030	O=S(=O)(c1cc(S(=O)(=O)C(F)(F)F)c(O)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
6.16	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21	mol12259	O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21
4.8	AttenGpKa training set	0	-1	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c(O)c1Cl	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c([O-])c1Cl	mol31033	Cc1c(C2(c3cc(Cl)c(O)c(Cl)c3C)OS(=O)(=O)c3ccccc32)cc(Cl)c(O)c1Cl
3.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1O	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1[O-]	mol31034	O=[N+]([O-])c1cc(C2(c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc([N+](=O)[O-])c1O
6.18	AttenGpKa training set	0	-1	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1[O-]	mol12279	Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
-0.75	AttenGpKa training set	0	-1	CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O	CC1=C/C(=C(/c2cc(C)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O,CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C(Br)C1=O	mol31035	CC1=C/C(=C(/c2cc(C)c(O)c(Br)c2)c2ccccc2S(=O)(=O)O)C=C(Br)C1=O
10.47	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1ccc2c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1,O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(/N=N/c2ccc(S(=O)(=O)[O-])c3ccccc23)c1[O-],O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)O)cc2c1	O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1	mol31036	O=S(=O)(O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
11.04	AttenGpKa training set	-3	-4	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=[NH+]/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/[NH+]=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1,O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1,O=S(=O)([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c23)c2ccccc12	O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1	mol31037	O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1
6.7	AttenGpKa training set	0	-1	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c([O-])c(Br)c1C,[CH2-]C1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C	mol31040	CC1=C(Br)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1)c1cc(C(C)C)c(O)c(Br)c1C
8.64	AttenGpKa training set	1	0	Oc1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1	[O-]c1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1	mol31041	Oc1c(-c2ccccc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1-c1ccccc1
4.39	AttenGpKa training set	0	-1	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c(O)c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c(O)c1Oc1c2cc(Br)c(O)c1O	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
9.06	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
11.31	AttenGpKa training set	-3	-4	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O,O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]	mol31042	O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
7.66	AttenGpKa training set	-2	-3	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1,CN(C)c1ccc(C(c2ccc([NH+](C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)cc1	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1	mol31043	CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
7.63	AttenGpKa training set	-1	-2	CCN(CC)c1ccc(C2(c3ccc([NH+](CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1,CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c(O)cc32)cc1,CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c([O-])cc32)cc1	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)[O-])c([O-])cc32)cc1	mol31044	CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3)OS(=O)(=O)c3cc(S(=O)(=O)O)c(O)cc32)cc1
7.1	AttenGpKa training set	0	-1	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c([O-])c1C	mol31045	Cc1c(C2(c3cc(Br)c(O)c(C)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1C
3.98	AttenGpKa training set	0	-1	O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21	O=S1(=O)OC(c2cc(Cl)c([O-])c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21	mol31046	O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21
6.4	AttenGpKa training set	-2	-3	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
9.2	AttenGpKa training set	-3	-4	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
12.0	AttenGpKa training set	-3	-4	[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2	CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2,[CH2-]C(=O)c1cc2c([O-])c(c1)Cc1cc(C([CH2-])=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C([CH2-])=O)cc(c1O)C2	mol31048	CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2
6.6	AttenGpKa training set	0	-1	O=S1(=O)OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21	O=S1(=O)OC(c2ccc([O-])c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21	mol31050	O=S1(=O)OC(c2ccc(O)c(I)c2)(c2ccc(O)c(I)c2)c2ccccc21
3.5	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12
2.73	AttenGpKa training set	0	-1	O=C1O[C@]2(c3ccccc31)c1cc(Br)c(O)c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	O=C1O[C@]2(c3ccccc31)c1cc(Br)c([O-])c(Br)c1O[C@@H]1C(Br)=C(O)C(Br)=C[C@@H]12	mol31052	O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1OC1C(Br)=C(O)C(Br)=CC12
1.9	AttenGpKa training set	0	-1	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12	mol31053	CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
4.67	AttenGpKa training set	0	-1	CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21	CC1=C(Br)[C@@H](O)C(Br)=C[C@H]1[C@@]1(c2cc(Br)c([O-])c(Br)c2C)OS(=O)(=O)c2ccccc21,CC1=C(Br)[C@@H]([O-])C(Br)=C[C@H]1[C@@]1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21	mol31055	CC1=C(Br)C(O)C(Br)=CC1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21
4.62	AttenGpKa training set	0	-1	Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br	Cc1cc([C@]2(c3cc(Br)c([O-])c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br,Cc1cc([C@]2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c([O-])c1Br	mol31057	Cc1cc(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)c(Br)c(O)c1Br
4.75	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I	O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c(O)c1I	mol31059	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
3.82	AttenGpKa training set	0	-1	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I	O=C1OC2(c3ccccc31)c1cc(I)c([O-])c(I)c1Oc1c2cc(I)c(O)c1I	mol31059	O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
11.3	AttenGpKa training set	0	-1	N#CCO	N#C[CH-]O,N#CC[O-]	mol31061	N#CCO
9.98	AttenGpKa training set	1	0	C[NH2+]CO	CNCO	mol31066	CNCO
14.01	AttenGpKa training set	0	-1	COCO	COC[O-]	mol31067	COCO
13.04	AttenGpKa training set	0	-1	CCOCO	CCOC[O-]	mol31071	CCOCO
6.18	AttenGpKa training set	0	-1	CCSO	""	mol31073	CCSO
11.15	AttenGpKa training set	0	-1	COC(O)O	COC([O-])O	mol31075	COC(O)O
2.6	AttenGpKa training set	0	-1	O=c1c(O)c1O	O=c1c([O-])c1O	mol31077	O=c1c(O)c1O
7.1	AttenGpKa training set	0	-1	C=C(O)OCC	""	mol31080	C=C(O)OCC
16.1	AttenGpKa training set	0	-1	CCCCCO	CCCCC[O-]	mol31083	CCCCCO
11.48	AttenGpKa training set	0	-1	OC1OCCO1	[O-]C1OCCO1	mol31084	OC1OCCO1
13.77	AttenGpKa training set	0	-1	CC(C)C(O)O	CC(C)C([O-])O	mol31085	CC(C)C(O)O
9.33	AttenGpKa training set	1	0	C[N+](C)(C)CO	C[N+](C)(C)C[O-]	mol31087	C[N+](C)(C)CO
8.87	AttenGpKa training set	1	0	C[NH+](C)C(O)O	C[NH+](C)C([O-])O,CN(C)C(O)O	mol31088	CN(C)C(O)O
12.73	AttenGpKa training set	0	-1	C[NH+](C)C([O-])O,CN(C)C(O)O	CN(C)C([O-])O,C[NH+](C)C([O-])[O-]	mol31088	CN(C)C(O)O
11.79	AttenGpKa training set	0	-1	COC(O)OC	COC([O-])OC	mol31089	COC(O)OC
5.75	AttenGpKa training set	0	-1	O=C/C=C/C=C/O	O=C/C=C/C=C/[O-]	mol31091	O=C/C=C/C=C/O
11.22	AttenGpKa training set	0	-1	OC1=NCC=CN1	[O-]C1=NCC=CN1,OC1=NCC=C[N-]1	mol31092	OC1=NCC=CN1
11.18	AttenGpKa training set	0	-1	OC1=NCCCN1	OC1=NCCC[N-]1,[O-]C1=NCCCN1	mol31095	OC1=NCCCN1
9.46	AttenGpKa training set	0	-1	C/C(O)=C/C(N)=O	C/C(O)=C/C([NH-])=O,C/C([O-])=C/C(N)=O	mol31096	C/C(O)=C/C(N)=O
12.12	AttenGpKa training set	0	-1	CC1(O)OCCO1	CC1([O-])OCCO1	mol31097	CC1(O)OCCO1
1.3	AttenGpKa training set	0	-1	OC(O)=C1C=CC=C1	[O-]C(O)=C1C=CC=C1	mol31101	OC(O)=C1C=CC=C1
8.7	AttenGpKa training set	-1	-2	[O-]C(O)=C1C=CC=C1	[O-]C([O-])=C1C=CC=C1	mol31101	OC(O)=C1C=CC=C1
11.0	AttenGpKa training set	0	-1	OCC(F)(F)CO	[O-]CC(F)(F)CO	mol31102	OCC(F)(F)CO
10.3	AttenGpKa training set	0	-1	O=C1CCCC=C1O	O=C1CC[CH-]C=C1O,O=C1CCCC=C1[O-],O=C1[CH-]CCC=C1O	mol31103	O=C1CCCC=C1O
5.44	AttenGpKa training set	0	-1	O=C1CCC/C1=C\O	O=C1CCC/C1=C\[O-],O=C1[CH-]CC/C1=C\O	mol31104	O=C1CCC/C1=C\O
9.6	AttenGpKa training set	0	-1	CC1=C(O)C(=O)CC1	CC1=C(O)C(=O)C[CH-]1,CC1=C(O)C(=O)[CH-]C1,CC1=C([O-])C(=O)CC1,[CH2-]C1=C(O)C(=O)CC1	mol8698	CC1=C(O)C(=O)CC1
9.5	AttenGpKa training set	0	-1	CC(=O)/C(C)=C(/C)O	CC(=O)/C(C)=C(/C)[O-],[CH2-]/C(O)=C(\C)C(C)=O,[CH2-]C(=O)/C(C)=C(/C)O	mol31107	CC(=O)/C(C)=C(/C)O
11.9	AttenGpKa training set	-1	-2	O=C1NCC([O-])=C1O,O=C1[N-]CC(O)=C1O,O=C1NCC(O)=C1[O-]	O=C1[N-]CC(O)=C1[O-],O=C1[N-]CC([O-])=C1O,O=C1NCC([O-])=C1[O-]	mol31109	O=C1NCC(O)=C1O
6.2	AttenGpKa training set	0	-1	O=C1NCC(O)=C1O	O=C1NCC([O-])=C1O,O=C1[N-]CC(O)=C1O,O=C1NCC(O)=C1[O-]	mol31109	O=C1NCC(O)=C1O
10.12	AttenGpKa training set	0	-1	OC(O)C(F)(F)F	[O-]C(O)C(F)(F)F	mol31111	OC(O)C(F)(F)F
9.48	AttenGpKa training set	0	-1	COC(=O)/C=C(/C)O	COC(=O)/C=C(/C)[O-]	mol31112	COC(=O)/C=C(/C)O
11.48	AttenGpKa training set	0	-1	CCOC(O)OCC	CCOC([O-])OCC	mol31117	CCOC(O)OCC
11.23	AttenGpKa training set	0	-1	CC1=C(O)C(=O)CCC1	CC1=C(O)C(=O)[CH-]CC1,CC1=C(O)C(=O)CC[CH-]1,[CH2-]C1=C(O)C(=O)CCC1,CC1=C([O-])C(=O)CCC1	mol31122	CC1=C(O)C(=O)CCC1
4.7	AttenGpKa training set	0	-1	CCC1=C(O)CCC1=O	CCC1=C(O)C[CH-]C1=O,CCC1=C(O)[CH-]CC1=O,CCC1=C([O-])CCC1=O	mol31123	CCC1=C(O)CCC1=O
7.0	AttenGpKa training set	0	-1	C/C(O)=C1\CCCC1=O	[CH2-]/C(O)=C1\CCCC1=O,C/C(O)=C1\CC[CH-]C1=O,C/C([O-])=C1\CCCC1=O	mol31124	C/C(O)=C1\CCCC1=O
6.03	AttenGpKa training set	0	-1	O=C1CCCC/C1=C/O	O=C1CCCC/C1=C/[O-],O=C1[CH-]CCC/C1=C/O	mol31125	O=C1CCCC/C1=C/O
8.8	AttenGpKa training set	0	-1	COC1=C(O)C(=O)NC1	COC1=C(O)C(=O)[N-]C1,COC1=C([O-])C(=O)NC1	mol31127	COC1=C(O)C(=O)NC1
8.0	AttenGpKa training set	0	-1	COC1=C(O)C(=O)OC1	COC1=C([O-])C(=O)OC1	mol31129	COC1=C(O)C(=O)OC1
11.7	AttenGpKa training set	-1	-2	O=C1SCC(O)=C1[O-],O=C1SCC([O-])=C1O	O=C1SCC([O-])=C1[O-]	mol31130	O=C1SCC(O)=C1O
4.4	AttenGpKa training set	0	-1	O=C1SCC(O)=C1O	O=C1SCC(O)=C1[O-],O=C1SCC([O-])=C1O	mol31130	O=C1SCC(O)=C1O
7.8	AttenGpKa training set	0	-1	CCSC(O)=C(C)C	""	mol31132	CCSC(O)=C(C)C
13.3	AttenGpKa training set	0	-1	CCCCC[C@H](O)OC	CCCCC[C@H]([O-])OC	mol31133	CCCCCC(O)OC
15.5	AttenGpKa training set	0	-1	CC(C)(O)c1ccccc1	CC(C)([O-])c1ccccc1	mol31139	CC(C)(O)c1ccccc1
9.2	AttenGpKa training set	0	-1	CC(=O)/C=C(C)/C=C(/C)O	[CH2-]C(=O)/C=C(C)/C=C(/C)O,[CH2-]C(/C=C(/C)O)=C\C(C)=O,CC(=O)/C=C(C)/C=C(/C)[O-]	mol31141	CC(=O)/C=C(C)/C=C(/C)O
5.1	AttenGpKa training set	0	-1	CC(C)C1=C(O)CCC1=O	CC(C)C1=C([O-])CCC1=O,CC(C)C1=C(O)[CH-]CC1=O,CC(C)C1=C(O)C[CH-]C1=O	mol31142	CC(C)C1=C(O)CCC1=O
5.253	AttenGpKa training set	0	-1	CC1(C)CC(=O)C=C(O)C1	CC1(C)[CH-]C(=O)C=C(O)C1,CC1(C)CC(=O)C=C([O-])C1,CC1(C)[CH-]C(O)=CC(=O)C1	mol31144	CC1(C)CC(=O)C=C(O)C1
13.5	AttenGpKa training set	-1	-2	[CH2-]C(=O)/C=C(O)/C=C(/C)O,CC(=O)/C=C(O)/C=C(/C)[O-],CC(=O)/C=C([O-])/C=C(/C)O	[CH2-]C(=O)/C=C(O)/C=C(/C)[O-],[CH2-]C(=O)/C=C([O-])/C=C(/C)O,CC(=O)/C=C([O-])/C=C(/C)[O-]	mol31146	CC(=O)/C=C(O)/C=C(/C)O
5.81	AttenGpKa training set	0	-1	CC(=O)C(C(C)=O)=C(C)O	[CH2-]C(=O)C(C(C)=O)=C(C)O,[CH2-]C(O)=C(C(C)=O)C(C)=O,CC(=O)C(C(C)=O)=C(C)[O-]	mol31147	CC(=O)C(C(C)=O)=C(C)O
7.42	AttenGpKa training set	0	-1	CC(=O)CC(=O)/C=C(/C)O	[CH2-]C(=O)CC(=O)/C=C(/C)O,CC(=O)CC(=O)/C=C(/C)[O-],[CH2-]/C(O)=C/C(=O)CC(C)=O,CC(=O)[CH-]C(=O)/C=C(/C)O	mol31148	CC(=O)CC(=O)/C=C(/C)O
8.3	AttenGpKa training set	0	-1	COC1=C(O)C(=O)SC1	COC1=C([O-])C(=O)SC1	mol31150	COC1=C(O)C(=O)SC1
8.36	AttenGpKa training set	0	-1	COC(O)(O)C(F)(F)F	COC([O-])(O)C(F)(F)F	mol31151	COC(O)(O)C(F)(F)F
13.6	AttenGpKa training set	-1	-2	CC(=O)N[C@H](CO)C([NH-])=O,CC(=O)N[C@H](C[O-])C(N)=O,CC(=O)[N-][C@H](CO)C(N)=O	CC(=O)[N-][C@H](CO)C([NH-])=O,CC(=O)[N-][C@H](C[O-])C(N)=O,CC(=O)N[C@H](C[O-])C([NH-])=O	mol31152	CC(=O)NC(CO)C(N)=O
11.2	AttenGpKa training set	0	-1	C=C(O)/C=C/c1ccccc1	""	mol31153	C=C(O)/C=C/c1ccccc1
11.37	AttenGpKa training set	0	-1	CC1(C)OC(O)OC1(C)C	CC1(C)OC([O-])OC1(C)C	mol31154	CC1(C)OC(O)OC1(C)C
11.77	AttenGpKa training set	-1	-2	[O-]C(O)C#Cc1ccccc1	[O-]C([O-])C#Cc1ccccc1	mol31156	OC(O)C#Cc1ccccc1
12.2	AttenGpKa training set	-1	-2	O=C[C@H](O)[C@@H](O)[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H](O)C[O-],O=C[C@H](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H](O)[C@H](O)CO	O=C[C@H](O)[C@@H]([O-])[C@H]([O-])CO,O=C[C@H](O)[C@@H](O)[C@H]([O-])C[O-],O=C[C@H]([O-])[C@@H](O)[C@H]([O-])CO,O=C[C-](O)[C@@H]([O-])[C@H](O)CO,O=C[C-](O)[C@@H](O)[C@H]([O-])CO,O=C[C-]([O-])[C@@H](O)[C@H](O)CO,O=C[C@H]([O-])[C@@H]([O-])[C@H](O)CO,O=C[C@H](O)[C@@H]([O-])[C@H](O)C[O-],O=C[C@H]([O-])[C@@H](O)[C@H](O)C[O-],O=C[C-](O)[C@@H](O)[C@H](O)C[O-]	mol31161	O=CC(O)C(O)C(O)CO
11.9	AttenGpKa training set	1	0	CC/N=C/C=C/C=C/[NH2+]CC,CCN/C=C/C=C/C=[NH+]/CC	CC/N=C/C=C/C=C/NCC	mol31163	CC/N=C/C=C/C=C/NCC
5.9	AttenGpKa training set	0	-1	Oc1c([S-])ccccc1=[OH+],O=c1ccccc(S)c1O	O=c1ccccc([S-])c1O,O=c1ccccc(S)c1[O-]	mol31164	O=c1ccccc(S)c1O
4.2	AttenGpKa training set	0	-1	CC1(C)C(=O)C=C(O)C=C1O	CC1(C)C(=O)C=C(O)C=C1[O-],CC1(C)C(=O)C=C([O-])C=C1O	mol31167	CC1(C)C(=O)C=C(O)C=C1O
9.73	AttenGpKa training set	-1	-2	CC1(C)C(=O)C=C(O)C=C1[O-],CC1(C)C(=O)C=C([O-])C=C1O	CC1(C)C(=O)C=C([O-])C=C1[O-]	mol31167	CC1(C)C(=O)C=C(O)C=C1O
4.19	AttenGpKa training set	0	-1	CC1=C(O)c2ccccc2C1=O	CC1=C([O-])c2ccccc2C1=O	mol31170	CC1=C(O)c2ccccc2C1=O
12.02	AttenGpKa training set	0	-1	CC1(O)OC(C)(C)C(C)(C)O1	CC1([O-])OC(C)(C)C(C)(C)O1	mol31172	CC1(O)OC(C)(C)C(C)(C)O1
7.07	AttenGpKa training set	0	-1	C=C(C)c1cccc(=O)c(O)c1	C=C(C)c1cccc(=O)c([O-])c1	mol31173	C=C(C)c1cccc(=O)c(O)c1
12.62	AttenGpKa training set	0	-1	CN1c2ccccc2N=C[C@H]1O	CN1c2ccccc2N=C[C@H]1[O-],CN1c2ccccc2N=C[C-]1O	mol31174	CN1c2ccccc2N=CC1O
13.0	AttenGpKa training set	0	-1	CN1[NH+]=Cc2ccccc2[C@H]1[O-],CN1N=Cc2ccccc2[C@H]1O,C[NH+]1N=Cc2ccccc2[C@H]1[O-]	CN1N=Cc2ccccc2[C@H]1[O-]	mol31175	CN1N=Cc2ccccc2C1O
8.89	AttenGpKa training set	0	-1	NC(=O)/C=C(\O)c1ccccc1	NC(=O)/C=C(\[O-])c1ccccc1,[NH-]C(=O)/C=C(\O)c1ccccc1	mol31176	NC(=O)/C=C(\O)c1ccccc1
8.16	AttenGpKa training set	0	-1	CC(C)c1ccccc(O)c1=O	CC(C)c1ccccc([O-])c1=O	mol31179	CC(C)c1ccccc(O)c1=O
11.33	AttenGpKa training set	0	-1	OC1(c2ccccc2)OCCO1	[O-]C1(c2ccccc2)OCCO1	mol31183	OC1(c2ccccc2)OCCO1
6.55	AttenGpKa training set	-1	-2	CO/C(O)=C(/[O-])c1ccccc1,CO/C([O-])=C(/O)c1ccccc1	CO/C([O-])=C(/[O-])c1ccccc1	mol31184	CO/C(O)=C(/O)c1ccccc1
3.3	AttenGpKa training set	0	-1	O=c1cccc([N+](=O)[O-])cc1O	O=c1cccc([N+](=O)[O-])cc1[O-]	mol31185	O=c1cccc([N+](=O)[O-])cc1O
5.9	AttenGpKa training set	0	-1	CC(=O)/C(Br)=C(/C)O	[CH2-]/C(O)=C(\Br)C(C)=O,[CH2-]C(=O)/C(Br)=C(/C)O,CC(=O)/C(Br)=C(/C)[O-]	mol31191	CC(=O)/C(Br)=C(/C)O
9.19	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1ccccc1	COC(=O)/C=C(\[O-])c1ccccc1	mol31193	COC(=O)/C=C(\O)c1ccccc1
8.33	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1ccccn1,COC(=O)/C=C(\[O-])c1cccc[nH+]1	COC(=O)/C=C(\[O-])c1ccccn1	mol31194	COC(=O)/C=C(\O)c1ccccn1
8.16	AttenGpKa training set	0	-1	COC(=O)/C=C(\O)c1cccnc1,COC(=O)/C=C(\[O-])c1ccc[nH+]c1	COC(=O)/C=C(\[O-])c1cccnc1	mol31195	COC(=O)/C=C(\O)c1cccnc1
7.9	AttenGpKa training set	0	-1	OC(O)(C(F)F)C(F)(F)Cl	[O-]C(O)(C(F)F)C(F)(F)Cl	mol31198	OC(O)(C(F)F)C(F)(F)Cl
2.0	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
13.8	AttenGpKa training set	0	-1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	CON[C@H]([O-])c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
7.3	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
8.5	AttenGpKa training set	1	0	CO[NH2+][C@H](O)c1ccc(Cl)cc1	CO[NH2+][C@H]([O-])c1ccc(Cl)cc1,CON[C@H](O)c1ccc(Cl)cc1	mol31201	CONC(O)c1ccc(Cl)cc1
17.6	AttenGpKa training set	-2	-3	[O-][C@@H]1[C@@H]2OC3O[C@H]1[C@@H](O)[C@@H](O3)[C@H]2[O-]	[O-][C@H]1[C@H]2OC3O[C@@H]1[C@H]([O-])[C@H](O3)[C@@H]2[O-]	mol31203	OC1C2OC3OC1C(O)C(O3)C2O
9.12	AttenGpKa training set	0	-1	CC(=O)N/C=C(\O)c1ccc(C)cc1	CC(=O)[N-]/C=C(\O)c1ccc(C)cc1	mol31204	CC(=O)N/C=C(\O)c1ccc(C)cc1
10.0	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)C(F)(F)F	[O-]C(O)(c1ccccc1)C(F)(F)F	mol31205	OC(O)(c1ccccc1)C(F)(F)F
12.13	AttenGpKa training set	1	0	CC/N=C1/C=C([NH2+]CC)CC(C)(C)C1,CCNC1=C/C(=[NH+]/CC)CC(C)(C)C1	CC/N=C1/C=C(NCC)CC(C)(C)C1	mol31210	CC/N=C1/C=C(NCC)CC(C)(C)C1
10.35	AttenGpKa training set	0	-1	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1	CC([O-])(O)Oc1ccc([N+](=O)[O-])cc1	mol31216	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1
11.4	AttenGpKa training set	0	-1	OCC(F)(F)C(F)(F)C(F)(F)F	[O-]CC(F)(F)C(F)(F)C(F)(F)F	mol31217	OCC(F)(F)C(F)(F)C(F)(F)F
1.64	AttenGpKa training set	0	-1	O=c1c(O)c(-c2ccccc2)c(=O)c1=O	O=c1c([O-])c(-c2ccccc2)c(=O)c1=O	mol31218	O=c1c(O)c(-c2ccccc2)c(=O)c1=O
7.5	AttenGpKa training set	0	-1	O=C1c2ccccc2[C@]2(O)OCCCN12	O=C1c2ccccc2[C@]2([O-])OCCCN12	mol31221	O=C1c2ccccc2C2(O)OCCCN12
4.25	AttenGpKa training set	0	-1	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O	O=C1C([O-])=C(O)C(=O)C(O)(O)C1(O)O,O=C1C(O)=C(O)C(=O)C(O)(O)C1([O-])O	mol31222	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O
4.72	AttenGpKa training set	0	-1	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O	O=C1C([O-])=C(O)C(=O)C(O)(O)C1(O)O,O=C1C(O)=C(O)C(=O)C(O)(O)C1([O-])O	mol31222	O=C1C(O)=C(O)C(=O)C(O)(O)C1(O)O
11.66	AttenGpKa training set	-2	-3	O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C(O)=C1O	O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@@H]([O-])[C@H]([O-])CO)C([O-])=C1O	mol31223	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O
4.19	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@@H](O)[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@@H]([O-])[C@H](O)CO)C(O)=C1O	mol31223	O=C1O[C@@H]([C@@H](O)[C@H](O)CO)C(O)=C1O
10.15	AttenGpKa training set	0	-1	Cc1ccc(C(O)(O)C(F)(F)F)cc1	Cc1ccc(C([O-])(O)C(F)(F)F)cc1	mol31225	Cc1ccc(C(O)(O)C(F)(F)F)cc1
13.0	AttenGpKa training set	0	-1	CN1c2ccccc2C=C([N+](=O)[O-])[C@@H]1O	CN1c2ccccc2C=C([N+](=O)[O-])[C@@H]1[O-]	mol31226	CN1c2ccccc2C=C([N+](=O)[O-])C1O
11.15	AttenGpKa training set	0	-1	C[NH+]1C=C([N+](=O)[O-])c2ccccc2[C@H]1[O-],CN1C=C([N+](=O)[O-])c2ccccc2[C@H]1O	CN1C=C([N+](=O)[O-])c2ccccc2[C@H]1[O-]	mol31227	CN1C=C([N+](=O)[O-])c2ccccc2C1O
9.1	AttenGpKa training set	0	-1	N#CC(O)(c1ccccc1)c1ccccc1,[NH+]#CC([O-])(c1ccccc1)c1ccccc1	N#CC([O-])(c1ccccc1)c1ccccc1	mol31231	N#CC(O)(c1ccccc1)c1ccccc1
6.67	AttenGpKa training set	0	-1	OC(O)(C(F)(F)Cl)C(F)(F)Cl	[O-]C(O)(C(F)(F)Cl)C(F)(F)Cl	mol31233	OC(O)(C(F)(F)Cl)C(F)(F)Cl
10.18	AttenGpKa training set	0	-1	COc1ccc(C(O)(O)C(F)(F)F)cc1	COc1ccc(C([O-])(O)C(F)(F)F)cc1	mol31234	COc1ccc(C(O)(O)C(F)(F)F)cc1
11.23	AttenGpKa training set	0	-1	CC1(C)OC(O)(c2ccccc2)OC1(C)C	CC1(C)OC([O-])(c2ccccc2)OC1(C)C	mol31235	CC1(C)OC(O)(c2ccccc2)OC1(C)C
8.08	AttenGpKa training set	-1	-2	COC(=O)c1cccc(=O)c([O-])c1C(=O)O,COC(=O)c1cccc(=O)c(O)c1C(=O)[O-]	COC(=O)c1cccc(=O)c([O-])c1C(=O)[O-]	mol31236	COC(=O)c1cccc(=O)c(O)c1C(=O)O
3.75	AttenGpKa training set	0	-1	COC(=O)c1cccc(=O)c(O)c1C(=O)O	COC(=O)c1cccc(=O)c([O-])c1C(=O)O,COC(=O)c1cccc(=O)c(O)c1C(=O)[O-]	mol31236	COC(=O)c1cccc(=O)c(O)c1C(=O)O
0.0	AttenGpKa training set	0	-1	O=C1C(O)=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O	O=C1C([O-])=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O	mol31239	O=C1C(O)=C([N+](=O)[O-])C(=O)C([N+](=O)[O-])=C1O
4.12	AttenGpKa training set	0	-1	CC(=O)CC1=C(O)C(=O)c2ccccc2C1=O	CC(=O)[CH-]C1=C(O)C(=O)c2ccccc2C1=O,[CH2-]C(=O)CC1=C(O)C(=O)c2ccccc2C1=O,CC(=O)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31240	CC(=O)CC1=C(O)C(=O)c2ccccc2C1=O
2.32	AttenGpKa training set	1	0	CN(C)CC1=C(O)C(=O)c2ccccc2C1=[OH+],CN(C)CC1=C(O)C(=[OH+])c2ccccc2C1=O,C[NH+](C)CC1=C(O)C(=O)c2ccccc2C1=O	CN(C)CC1=C(O)C(=O)c2ccccc2C1=O,C[NH+](C)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31241	CN(C)CC1=C(O)C(=O)c2ccccc2C1=O
6.48	AttenGpKa training set	0	-1	OC(O)(C(F)(F)Cl)C(F)(Cl)Cl	[O-]C(O)(C(F)(F)Cl)C(F)(Cl)Cl	mol31242	OC(O)(C(F)(F)Cl)C(F)(Cl)Cl
12.0	AttenGpKa training set	-3	-4	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C(O)=C1[O-]	O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])C[O-])C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H]([O-])CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C(O)=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H]([O-])CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)C[O-])C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)CO)C([O-])=C1[O-],O=C1O[C@@H]([C@H]([O-])[C@H]([O-])[C@H](O)C[O-])C([O-])=C1O	mol31243	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
4.3	AttenGpKa training set	0	-1	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H]([O-])CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H]([O-])[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1[O-],O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C([O-])=C1O,O=C1O[C@@H]([C@H]([O-])[C@H](O)[C@H](O)CO)C(O)=C1O,O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)C[O-])C(O)=C1O	mol31243	O=C1O[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)C(O)=C1O
9.18	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(C(O)(O)C(F)(F)F)c1	O=[N+]([O-])c1cccc(C([O-])(O)C(F)(F)F)c1	mol31244	O=[N+]([O-])c1cccc(C(O)(O)C(F)(F)F)c1
1.02	AttenGpKa training set	0	-1	N#CC(C#N)=C1C(=O)C(=C(C#[NH+])C#[NH+])C([O-])=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C(O)=C1[O-],N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O,N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	mol31245	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O
0.32	AttenGpKa training set	0	-1	N#CC(C#N)=C1C(=O)C(=C(C#[NH+])C#[NH+])C([O-])=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C(O)=C1[O-],N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O,N#CC(C#[NH+])=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-],N#CC(C#N)=C1C(=O)C(=C(C#N)C#[NH+])C([O-])=C1[O-]	mol31245	N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O
7.65	AttenGpKa training set	1	0	C[NH+](C)c1cc[n+](/C=C(\[O-])c2ccccc2)cc1,CN(C)c1cc[n+](/C=C(\O)c2ccccc2)cc1	CN(C)c1cc[n+](/C=C(\[O-])c2ccccc2)cc1	mol31250	CN(C)c1cc[n+](/C=C(\O)c2ccccc2)cc1
11.07	AttenGpKa training set	0	-1	COC(=O)C(O)(c1ccccc1)c1ccccc1	COC(=O)C([O-])(c1ccccc1)c1ccccc1	mol31252	COC(=O)C(O)(c1ccccc1)c1ccccc1
8.8	AttenGpKa training set	0	-1	OC(c1ccccc1)(C(F)(F)F)C(F)(F)F	[O-]C(c1ccccc1)(C(F)(F)F)C(F)(F)F	mol31253	OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
9.81	AttenGpKa training set	0	-1	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CC([O-])(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol31254	CC(O)(O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
3.9	AttenGpKa training set	0	-1	O=NC(F)(F)C(O)(C(F)(F)F)C(F)(F)F	O=NC(F)(F)C([O-])(C(F)(F)F)C(F)(F)F	mol31255	O=NC(F)(F)C(O)(C(F)(F)F)C(F)(F)F
6.42	AttenGpKa training set	0	-1	OC(O)(C(F)(Cl)Cl)C(F)(Cl)Cl	[O-]C(O)(C(F)(Cl)Cl)C(F)(Cl)Cl	mol31256	OC(O)(C(F)(Cl)Cl)C(F)(Cl)Cl
6.82	AttenGpKa training set	0	-1	OC(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F	mol31257	OC(C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
7.22	AttenGpKa training set	1	0	C/C(=C\C(C)=N\c1ccccc1)[NH2+]c1ccccc1,C/C(=C\C(C)=[NH+]\c1ccccc1)Nc1ccccc1	C/C(=C\C(C)=N\c1ccccc1)Nc1ccccc1	mol31260	C/C(=C\C(C)=N\c1ccccc1)Nc1ccccc1
3.11	AttenGpKa training set	-1	-2	O=C1O[C@H]([C@H](O)CO)C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1OS(=O)(=O)O,O=C1O[C@H]([C@H]([O-])CO)C(O)=C1OS(=O)(=O)O	O=C1O[C@H]([C@H]([O-])CO)C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H](O)C[O-])C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H]([O-])CO)C(O)=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)CO)C([O-])=C1OS(=O)(=O)[O-],O=C1O[C@H]([C@H](O)C[O-])C([O-])=C1OS(=O)(=O)O,O=C1O[C@H]([C@H]([O-])C[O-])C(O)=C1OS(=O)(=O)O	mol31262	O=C1OC(C(O)CO)C(O)=C1OS(=O)(=O)O
3.4	AttenGpKa training set	-1	-2	O=C1O[C@@H]([C@H]([O-])CO)C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)C[O-])C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)([O-])O	O=C1O[C@@H]([C@H](O)C[O-])C(O)=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H]([O-])CO)C([O-])=C1OP(=O)(O)O,O=C1O[C@@H]([C@H]([O-])CO)C(O)=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H](O)CO)C(O)=C1OP(=O)([O-])[O-],O=C1O[C@@H]([C@H]([O-])C[O-])C(O)=C1OP(=O)(O)O,O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OP(=O)([O-])O,O=C1O[C@@H]([C@H](O)C[O-])C([O-])=C1OP(=O)(O)O	mol31263	O=C1OC(C(O)CO)C(O)=C1OP(=O)(O)O
11.7	AttenGpKa training set	-2	-3	O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1([O-])O,O=C1c2ccccc2C(S(=O)(=O)O)=CC1([O-])[O-]	O=C1c2ccccc2C(S(=O)(=O)[O-])=CC1([O-])[O-]	mol31264	O=C1c2ccccc2C(S(=O)(=O)O)=CC1(O)O
13.5	AttenGpKa training set	-1	-2	[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@H]2O)[C@](O)(C(F)(F)F)[C@H]1O3,[O-][C@]1(C(F)(F)F)[C@@H]2O[C@H]3O[C@@H]([C@H]2O)[C@@H](O)[C@@H]1O3	[O-][C@@H]1[C@@H]2O[C@@H]3O[C@H]1[C@](O)(C(F)(F)F)[C@@H](O3)[C@@H]2[O-],[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@H]2O)[C@]([O-])(C(F)(F)F)[C@H]1O3	mol31265	OC1C2OC3OC1C(O)(C(F)(F)F)C(O3)C2O
4.96	AttenGpKa training set	0	-1	CC(C)[C@@H](O)CC1=C(O)C(=O)c2ccccc2C1=O	CC(C)[C@@H]([O-])CC1=C(O)C(=O)c2ccccc2C1=O,CC(C)[C@@H](O)[CH-]C1=C(O)C(=O)c2ccccc2C1=O,CC(C)[C@@H](O)CC1=C([O-])C(=O)c2ccccc2C1=O	mol31269	CC(C)C(O)CC1=C(O)C(=O)c2ccccc2C1=O
3.96	AttenGpKa training set	0	-1	O=C1C=C(O)[C@@H](Cc2ccc(Br)cc2)C1	O=C1C=C([O-])[C@@H](Cc2ccc(Br)cc2)C1,O=C1C=C(O)[C@@H](Cc2ccc(Br)cc2)[CH-]1,O=C1C=C(O)[C-](Cc2ccc(Br)cc2)C1	mol31271	O=C1C=C(O)C(Cc2ccc(Br)cc2)C1
10.4	AttenGpKa training set	0	-1	CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C	CC1(C)OC([O-])(c2ccc([N+](=O)[O-])cc2)OC1(C)C	mol31272	CC1(C)OC(O)(c2ccc([N+](=O)[O-])cc2)OC1(C)C
9.51	AttenGpKa training set	0	-1	OC(O)(c1cccc(Br)c1)C(F)(F)F	[O-]C(O)(c1cccc(Br)c1)C(F)(F)F	mol31275	OC(O)(c1cccc(Br)c1)C(F)(F)F
4.24	AttenGpKa training set	0	-1	CC1=C(O)[C@H](Cc2ccc(Br)cc2)CC1=O	CC1=C([O-])[C@H](Cc2ccc(Br)cc2)CC1=O,CC1=C(O)[C@H](Cc2ccc(Br)cc2)[CH-]C1=O,CC1=C(O)[C-](Cc2ccc(Br)cc2)CC1=O	mol31278	CC1=C(O)C(Cc2ccc(Br)cc2)CC1=O
11.65	AttenGpKa training set	-2	-3	O=C1c2ccc([S@](=O)O)cc2-c2ccccc2C1([O-])[O-],O=C1c2ccc([S@](=O)[O-])cc2-c2ccccc2C1([O-])O	O=C1c2ccc([S@](=O)[O-])cc2-c2ccccc2C1([O-])[O-]	mol31282	O=C1c2ccc(S(=O)O)cc2-c2ccccc2C1(O)O
9.89	AttenGpKa training set	1	0	CC1(C)CC(Nc2ccccc2)=C/C(=[NH+]/c2ccccc2)C1,CC1(C)CC([NH2+]c2ccccc2)=C/C(=N/c2ccccc2)C1	CC1(C)CC(Nc2ccccc2)=C/C(=N/c2ccccc2)C1	mol31283	CC1(C)CC(Nc2ccccc2)=C/C(=N/c2ccccc2)C1
7.69	AttenGpKa training set	0	-1	OC(O)(C(F)(F)F)C(F)(Br)Br	[O-]C(O)(C(F)(F)F)C(F)(Br)Br	mol31288	OC(O)(C(F)(F)F)C(F)(Br)Br
14.5	AttenGpKa training set	-3	-4	O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C(O)(O)C2([O-])[O-],O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])O,O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-],O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O,O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2(O)O	O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])(O)C2([O-])[O-],O=[S@@](O)c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])[O-],O=[S@@]([O-])c1ccc2c(c1)-c1ccccc1C([O-])([O-])C2([O-])O	mol31289	O=S(O)c1ccc2c(c1)-c1ccccc1C(O)(O)C2(O)O
3.1	AttenGpKa training set	0	-1	CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1	CC1(C)OC(=O)C(=C([O-])Cc2cc(F)c(F)cc2F)C(=O)O1	mol31293	CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1
6.55	AttenGpKa training set	0	-1	CC(C)c1cc(Br)cc(Br)c(O)c1=O	CC(C)c1cc(Br)cc(Br)c([O-])c1=O	mol31295	CC(C)c1cc(Br)cc(Br)c(O)c1=O
8.27	AttenGpKa training set	0	-1	CC(O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	CC([O-])(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1	mol31296	CC(O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
9.5	AttenGpKa training set	0	-1	O[C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@]2(O)C(F)(F)F)[C@@](O)(C(F)(F)F)[C@H]1O3	[O-][C@]1(C(F)(F)F)[C@@H]2O[C@@H]3O[C@H]1[C@@](O)(C(F)(F)F)[C@@H](O3)[C@@H]2O,[O-][C@@H]1[C@H]2O[C@@H]3O[C@H]([C@@]2(O)C(F)(F)F)[C@@](O)(C(F)(F)F)[C@H]1O3	mol31297	OC1C2OC3OC1C(O)(C(F)(F)F)C(O3)C2(O)C(F)(F)F
7.9	AttenGpKa training set	0	-1	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	[O-]C(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F	mol31298	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F
5.95	AttenGpKa training set	0	-1	OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F	[O-]C(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F	mol31299	OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F
6.08	AttenGpKa training set	0	-1	COc1cc(/C=C/C(=O)c2cccc(=O)c(O)c2)cc(OC)c1OC	COc1cc(/C=C/C(=O)c2cccc(=O)c([O-])c2)cc(OC)c1OC	mol31300	COc1cc(/C=C/C(=O)c2cccc(=O)c(O)c2)cc(OC)c1OC
3.89	AttenGpKa training set	0	-1	O=c1cc(Br)c(O)c(Br)cc1Br	O=c1cc(Br)c([O-])c(Br)cc1Br	mol31303	O=c1cc(Br)c(O)c(Br)cc1Br
6.74	AttenGpKa training set	0	-1	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](NC(C)=O)CC2	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H]([N-]C(C)=O)CC2,COc1cc2c(c(OC)c1OC)-c1ccc([O-])c(=O)cc1[C@@H](NC(C)=O)CC2	mol31306	COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2
7.1	AttenGpKa training set	0	-1	OC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	[O-]C(CC(O)CC(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F,[O-]C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	mol31307	OC(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
7.3	AttenGpKa training set	0	-1	O[C@]1(C(F)(F)F)[C@@H]2OC3O[C@H]1[C@](O)(C(F)(F)F)[C@@H](O3)[C@]2(O)C(F)(F)F	[O-][C@@]1(C(F)(F)F)[C@H]2OC3O[C@@H]([C@](O)(C(F)(F)F)[C@H]1O3)[C@@]2(O)C(F)(F)F	mol31308	OC1(C(F)(F)F)C2OC3OC1C(O)(C(F)(F)F)C(O3)C2(O)C(F)(F)F
9.35	AttenGpKa training set	0	-1	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	CC([O-])(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	mol31310	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
9.2	AttenGpKa training set	0	-1	OC(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	[O-]C(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	mol31311	OC(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
6.22	AttenGpKa training set	0	-1	CC1(C)OC[C@H]([C@H]2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1	CC1(C)OC[C@H]([C@H]2OC(=O)C([O-])=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1	mol31313	CC1(C)OCC(C2OC(=O)C(O)=C2OP(=O)(N2CCOCC2)N2CCOCC2)O1
8.85	AttenGpKa training set	-1	-2	[O-][C@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)[C@](O)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	[O-][C@](c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)[C@]([O-])(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	mol31320	OC(c1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(O)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
6.6	AttenGpKa training set	0	-1	O=NOO	O=NO[O-]	mol31333	O=NOO
10.7	AttenGpKa training set	0	-1	OCOO	[O-]COO,[O-]OCO	mol31334	OCOO
9.3	AttenGpKa training set	0	-1	OOCF	[O-]OCF	mol31335	OOCF
9.8	AttenGpKa training set	0	-1	[NH+]#CCO[O-],N#CCOO	N#CCO[O-],N#C[CH-]OO	mol31336	N#CCOO
11.2	AttenGpKa training set	0	-1	OOC1CC1	[O-]OC1CC1	mol31337	OOC1CC1
5.85	AttenGpKa training set	0	-1	O=[N+]([O-])OO	O=[N+]([O-])O[O-]	mol31338	O=[N+]([O-])OO
9.5	AttenGpKa training set	0	-1	OOCCl	[O-]OCCl	mol31339	OOCCl
10.6	AttenGpKa training set	0	-1	CC(=O)COO	CC(=O)CO[O-],CC(=O)[CH-]OO,[CH2-]C(=O)COO	mol31340	CC(=O)COO
10.9	AttenGpKa training set	-1	-2	O=C([O-])COO,O=C(O)CO[O-],O=C(O)[CH-]OO	O=C([O-])[CH-]OO,O=C(O)[CH-]O[O-],O=C([O-])CO[O-]	mol31341	O=C(O)COO
12.3	AttenGpKa training set	0	-1	CC(C)(O)OO	CC(C)(O)O[O-],CC(C)([O-])OO	mol31342	CC(C)(O)OO
9.6	AttenGpKa training set	0	-1	C[C@@H](Cl)OO	C[C@@H](Cl)O[O-]	mol31343	CC(Cl)OO
12.1	AttenGpKa training set	0	-1	C[Si](C)(C)OO	C[Si](C)(C)O[O-]	mol31345	C[Si](C)(C)OO
12.3	AttenGpKa training set	0	-1	C[C@H](O)OON=O	C[C@H]([O-])OON=O	mol31346	CC(O)OON=O
8.9	AttenGpKa training set	0	-1	OOc1ccccc1	[O-]Oc1ccccc1	mol31347	OOc1ccccc1
4.85	AttenGpKa training set	-1	-2	O=P(O)(O)O[O-],O=P([O-])(O)OO	O=P([O-])([O-])OO,O=P([O-])(O)O[O-]	mol31349	O=P(O)(O)OO
9.0	AttenGpKa training set	0	-1	OOC(Cl)Cl	[O-]OC(Cl)Cl	mol31350	OOC(Cl)Cl
11.4	AttenGpKa training set	0	-1	C[C@@]1(OO)CCCO1	C[C@@]1(O[O-])CCCO1	mol31351	CC1(OO)CCCO1
11.8	AttenGpKa training set	0	-1	CC(C)(O)OON=O	CC(C)([O-])OON=O	mol31352	CC(C)(O)OON=O
12.75	AttenGpKa training set	0	-1	CC(C)(CCl)OO	CC(C)(CCl)O[O-]	mol31353	CC(C)(CCl)OO
11.0	AttenGpKa training set	0	-1	OOCc1ccccc1	[O-]OCc1ccccc1	mol31354	OOCc1ccccc1
9.0	AttenGpKa training set	0	-1	Cc1ccc(OO)cc1	Cc1ccc(O[O-])cc1	mol31355	Cc1ccc(OO)cc1
9.4	AttenGpKa training set	0	-1	OOCBr	[O-]OCBr	mol31356	OOCBr
9.8	AttenGpKa training set	-1	-2	O=C([O-])[C@@H](Cl)OO,O=C(O)[C@@H](Cl)O[O-],O=C(O)[C-](Cl)OO	O=C(O)[C-](Cl)O[O-],O=C([O-])[C-](Cl)OO,O=C([O-])[C@@H](Cl)O[O-]	mol31357	O=C(O)C(Cl)OO
9.0	AttenGpKa training set	0	-1	OOc1ccc(O)cc1	[O-]Oc1ccc(O)cc1,[O-]c1ccc(OO)cc1	mol31358	OOc1ccc(O)cc1
9.0	AttenGpKa training set	0	-1	CC(Cl)(Cl)OO	CC(Cl)(Cl)O[O-]	mol31359	CC(Cl)(Cl)OO
8.5	AttenGpKa training set	0	-1	N#Cc1ccc(OO)cc1,[NH+]#Cc1ccc(O[O-])cc1	N#Cc1ccc(O[O-])cc1	mol31360	N#Cc1ccc(OO)cc1
8.9	AttenGpKa training set	0	-1	C#CC(Cl)(Cl)OO	C#CC(Cl)(Cl)O[O-]	mol31361	C#CC(Cl)(Cl)OO
8.8	AttenGpKa training set	0	-1	OOc1ccc(Cl)cc1	[O-]Oc1ccc(Cl)cc1	mol31362	OOc1ccc(Cl)cc1
12.8	AttenGpKa training set	0	-1	CC[C@](C)(CC(C)C)OO	CC[C@](C)(CC(C)C)O[O-]	mol31363	CCC(C)(CC(C)C)OO
8.7	AttenGpKa training set	0	-1	OOC(Cl)(Cl)Cl	[O-]OC(Cl)(Cl)Cl	mol31364	OOC(Cl)(Cl)Cl
8.9	AttenGpKa training set	0	-1	OO[C@H](Cl)C(F)(F)F	[O-]O[C@H](Cl)C(F)(F)F	mol31365	OOC(Cl)C(F)(F)F
8.8	AttenGpKa training set	-1	-2	O=C([O-])c1ccc(OO)cc1,O=C(O)c1ccc(O[O-])cc1	O=C([O-])c1ccc(O[O-])cc1	mol31366	O=C(O)c1ccc(OO)cc1
9.6	AttenGpKa training set	-1	-2	O=C(O)C(Cl)(Cl)O[O-],O=C([O-])C(Cl)(Cl)OO	O=C([O-])C(Cl)(Cl)O[O-]	mol31367	O=C(O)C(Cl)(Cl)OO
7.9	AttenGpKa training set	0	-1	OOc1cccc2ccccc12	[O-]Oc1cccc2ccccc12	mol31368	OOc1cccc2ccccc12
8.1	AttenGpKa training set	0	-1	OOc1ccc2ccccc2c1	[O-]Oc1ccc2ccccc2c1	mol31369	OOc1ccc2ccccc2c1
12.8	AttenGpKa training set	0	-1	CC(C)(Cc1ccccc1)OO	CC(C)(Cc1ccccc1)O[O-]	mol31371	CC(C)(Cc1ccccc1)OO
7.8	AttenGpKa training set	0	-1	COc1ccc(C(=O)OO)cc1	COc1ccc(C(=O)O[O-])cc1	mol31372	COc1ccc(C(=O)OO)cc1
10.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(COO)cc1	O=[N+]([O-])c1ccc(CO[O-])cc1	mol31373	O=[N+]([O-])c1ccc(COO)cc1
7.1	AttenGpKa training set	0	-1	O=C(OO)c1ccc([N+](=O)[O-])cc1	O=C(O[O-])c1ccc([N+](=O)[O-])cc1	mol31374	O=C(OO)c1ccc([N+](=O)[O-])cc1
8.1	AttenGpKa training set	0	-1	OOc1ccc(-c2ccccc2)cc1	[O-]Oc1ccc(-c2ccccc2)cc1	mol31375	OOc1ccc(-c2ccccc2)cc1
-0.2	AttenGpKa training set	0	-1	O=P(O)(O)OOP(=O)(O)O	O=P([O-])(O)OOP(=O)(O)O	mol31376	O=P(O)(O)OOP(=O)(O)O
0.52	AttenGpKa training set	0	-1	O=P(O)(O)OOP(=O)(O)O	O=P([O-])(O)OOP(=O)(O)O	mol31376	O=P(O)(O)OOP(=O)(O)O
5.18	AttenGpKa training set	-3	-4	O=P([O-])([O-])OOP(=O)([O-])O	O=P([O-])([O-])OOP(=O)([O-])[O-]	mol31376	O=P(O)(O)OOP(=O)(O)O
7.67	AttenGpKa training set	-2	-3	O=P([O-])([O-])OOP(=O)(O)O,O=P([O-])(O)OOP(=O)([O-])O	O=P([O-])([O-])OOP(=O)([O-])O	mol31376	O=P(O)(O)OOP(=O)(O)O
10.5	AttenGpKa training set	0	-1	OOC(c1ccccc1)c1ccccc1	[O-]OC(c1ccccc1)c1ccccc1	mol31377	OOC(c1ccccc1)c1ccccc1
7.9	AttenGpKa training set	0	-1	OOc1c2ccccc2cc2ccccc12	[O-]Oc1c2ccccc2cc2ccccc12	mol31378	OOc1c2ccccc2cc2ccccc12
12.49	AttenGpKa training set	0	-1	CC(OO)(c1ccccc1)c1ccccc1	CC(O[O-])(c1ccccc1)c1ccccc1	mol31379	CC(OO)(c1ccccc1)c1ccccc1
12.57	AttenGpKa training set	0	-1	CCC(OO)(c1ccccc1)c1ccccc1	CCC(O[O-])(c1ccccc1)c1ccccc1	mol31380	CCC(OO)(c1ccccc1)c1ccccc1
9.0	AttenGpKa training set	0	-1	OOC(Cl)(Cl)C(Cl)(Cl)Cl	[O-]OC(Cl)(Cl)C(Cl)(Cl)Cl	mol31381	OOC(Cl)(Cl)C(Cl)(Cl)Cl
12.51	AttenGpKa training set	0	-1	OOC(c1ccccc1)(c1ccccc1)c1ccccc1	[O-]OC(c1ccccc1)(c1ccccc1)c1ccccc1	mol31383	OOC(c1ccccc1)(c1ccccc1)c1ccccc1
8.9	AttenGpKa training set	0	-1	OOC(Br)(Br)Br	[O-]OC(Br)(Br)Br	mol31384	OOC(Br)(Br)Br
10.6	AttenGpKa training set	0	-1	OO[Si](c1ccccc1)(c1ccccc1)c1ccccc1	[O-]O[Si](c1ccccc1)(c1ccccc1)c1ccccc1	mol31385	OO[Si](c1ccccc1)(c1ccccc1)c1ccccc1
2.15	AttenGpKa training set	1	0	CC(=O)O[NH3+],CC(=[OH+])ON	CC(=O)ON	mol31386	CC(=O)ON
2.375	AttenGpKa training set	2	1	NC(=[OH+])O[NH3+]	NOC(N)=[OH+],NC(=O)O[NH3+]	mol31387	NOC(N)=O
9.0	AttenGpKa training set	0	-1	CC(C)C(=O)NO	CC(C)C(=O)[N-]O,CC(C)C(=O)N[O-]	mol31388	CC(C)C(=O)NO
7.62	AttenGpKa training set	1	0	CNCC(=[OH+])NO,C[NH2+]CC(=O)NO	CNCC(=O)NO,C[NH2+]CC(=O)N[O-]	mol31389	CNCC(=O)NO
9.2	AttenGpKa training set	0	-1	CNCC(=O)NO,C[NH2+]CC(=O)N[O-]	CNCC(=O)[N-]O,CNCC(=O)N[O-]	mol31389	CNCC(=O)NO
9.15	AttenGpKa training set	0	-1	O=C1CCCCN1O	O=C1CCCCN1[O-]	mol31390	O=C1CCCCN1O
7.16	AttenGpKa training set	1	0	C[C@@H](N)C(=[OH+])N(C)O,C[C@@H]([NH3+])C(=O)N(C)O	C[C@@H]([NH3+])C(=O)N(C)[O-],C[C@@H](N)C(=O)N(C)O	mol31391	CC(N)C(=O)N(C)O
8.12	AttenGpKa training set	1	0	CN(O)C(=[OH+])CCN,CN(O)C(=O)CC[NH3+]	CN(O)C(=O)CCN,CN([O-])C(=O)CC[NH3+]	mol31392	CN(O)C(=O)CCN
9.88	AttenGpKa training set	0	-1	CN(O)C(=O)CCN,CN([O-])C(=O)CC[NH3+]	CN([O-])C(=O)CCN	mol31392	CN(O)C(=O)CCN
8.45	AttenGpKa training set	0	-1	O=C(NO)c1ccco1	O=C([N-]O)c1ccco1,O=C(N[O-])c1ccco1	mol31394	O=C(NO)c1ccco1
3.76	AttenGpKa training set	1	0	ONC(=[OH+])c1c[nH]cn1,O=C(NO)c1c[nH]c[nH+]1	O=C(N[O-])c1c[nH]c[nH+]1,O=C(NO)c1c[nH]cn1	mol31395	O=C(NO)c1c[nH]cn1
8.82	AttenGpKa training set	0	-1	O=C(N[O-])c1c[nH]c[nH+]1,O=C(NO)c1c[nH]cn1	O=C([N-]O)c1c[nH]cn1,O=C(NO)c1c[n-]cn1,O=C(N[O-])c1c[nH]cn1	mol31395	O=C(NO)c1c[nH]cn1
6.73	AttenGpKa training set	1	0	C[C@@H](O)[C@H](N)C(=[OH+])NO,C[C@@H]([OH2+])[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)NO	C[C@@H](O)[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)N[O-]	mol31398	CC(O)C(N)C(=O)NO
8.885	AttenGpKa training set	0	-1	C[C@@H](O)[C@H](N)C(=O)NO,C[C@@H](O)[C@H]([NH3+])C(=O)N[O-]	C[C@@H](O)[C@H](N)C(=O)N[O-],C[C@@H]([O-])[C@H](N)C(=O)NO,C[C@@H](O)[C@H](N)C(=O)[N-]O	mol31398	CC(O)C(N)C(=O)NO
5.06	AttenGpKa training set	1	0	CN(O)C(=[OH+])c1c[nH]cn1,CN(O)C(=O)c1c[nH]c[nH+]1	CN(O)C(=O)c1c[nH]cn1,CN([O-])C(=O)c1c[nH]c[nH+]1	mol31400	CN(O)C(=O)c1c[nH]cn1
8.57	AttenGpKa training set	0	-1	CN(O)C(=O)c1c[nH]cn1,CN([O-])C(=O)c1c[nH]c[nH+]1	CN(O)C(=O)c1c[n-]cn1,CN([O-])C(=O)c1c[nH]cn1	mol31400	CN(O)C(=O)c1c[nH]cn1
9.05	AttenGpKa training set	0	-1	O=C(Cc1c[nH]cn1)NO,O=C(Cc1c[nH]c[nH+]1)N[O-]	O=C(Cc1c[nH]cn1)N[O-],O=C([CH-]c1c[nH]cn1)NO,O=C(Cc1c[n-]cn1)NO,O=C(Cc1c[nH]cn1)[N-]O	mol31401	O=C(Cc1c[nH]cn1)NO
6.17	AttenGpKa training set	1	0	O=C(Cc1c[nH]c[nH+]1)NO,ONC(=[OH+])Cc1c[nH]cn1	O=C(Cc1c[nH]cn1)NO,O=C(Cc1c[nH]c[nH+]1)N[O-]	mol31401	O=C(Cc1c[nH]cn1)NO
7.38	AttenGpKa training set	1	0	CCCC[C@H]([NH3+])C(=O)NO,CCCC[C@H](N)C(=[OH+])NO	CCCC[C@H](N)C(=O)NO,CCCC[C@H]([NH3+])C(=O)N[O-]	mol31403	CCCC[C@H](N)C(=O)NO
9.17	AttenGpKa training set	0	-1	CCCC[C@H](N)C(=O)NO,CCCC[C@H]([NH3+])C(=O)N[O-]	CCCC[C@H](N)C(=O)N[O-],CCCC[C@H](N)C(=O)[N-]O	mol31403	CCCC[C@H](N)C(=O)NO
7.14	AttenGpKa training set	1	0	CC(C)C[C@H]([NH3+])C(=O)NO,CC(C)C[C@H](N)C(=[OH+])NO	CC(C)C[C@H](N)C(=O)NO,CC(C)C[C@H]([NH3+])C(=O)N[O-]	mol31404	CC(C)CC(N)C(=O)NO
9.1	AttenGpKa training set	0	-1	CC(C)C[C@H](N)C(=O)NO,CC(C)C[C@H]([NH3+])C(=O)N[O-]	CC(C)C[C@H](N)C(=O)[N-]O,CC(C)C[C@H](N)C(=O)N[O-]	mol31404	CC(C)CC(N)C(=O)NO
9.6	AttenGpKa training set	-1	-2	O=C(O)CCCC(=O)N[O-],O=C([O-])CCCC(=O)NO,O=C(O)CCCC(=O)[N-]O	O=C([O-])CCCC(=O)N[O-],O=C(O)CCCC(=O)[N-][O-],O=C([O-])CCCC(=O)[N-]O	mol31405	O=C(O)CCCC(=O)NO
4.6	AttenGpKa training set	0	-1	O=C(O)CCCC(=O)NO	O=C(O)CCCC(=O)N[O-],O=C([O-])CCCC(=O)NO,O=C(O)CCCC(=O)[N-]O	mol31405	O=C(O)CCCC(=O)NO
2.15	AttenGpKa training set	1	0	[NH3+][C@@H](CC(=O)NO)C(=O)O,N[C@@H](CC(=[OH+])NO)C(=O)O,N[C@@H](CC(=O)NO)C(O)=[OH+]	[NH3+][C@@H](CC(=O)N[O-])C(=O)O,[NH3+][C@@H](CC(=O)NO)C(=O)[O-],N[C@@H](CC(=O)NO)C(=O)O	mol31406	N[C@@H](CC(=O)NO)C(=O)O
8.22	AttenGpKa training set	0	-1	[NH3+][C@@H](CC(=O)N[O-])C(=O)O,[NH3+][C@@H](CC(=O)NO)C(=O)[O-],N[C@@H](CC(=O)NO)C(=O)O	N[C@@H](CC(=O)[N-]O)C(=O)O,N[C@@H](CC(=O)NO)C(=O)[O-],[NH3+][C@@H](CC(=O)N[O-])C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)O	mol31406	N[C@@H](CC(=O)NO)C(=O)O
9.39	AttenGpKa training set	-1	-2	N[C@@H](CC(=O)[N-]O)C(=O)O,N[C@@H](CC(=O)NO)C(=O)[O-],[NH3+][C@@H](CC(=O)N[O-])C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)O	N[C@@H](CC(=O)[N-][O-])C(=O)O,N[C@@H](CC(=O)[N-]O)C(=O)[O-],N[C@@H](CC(=O)N[O-])C(=O)[O-]	mol31406	N[C@@H](CC(=O)NO)C(=O)O
8.93	AttenGpKa training set	0	-1	Cc1cccc(C(=O)NO)c1	Cc1cccc(C(=O)[N-]O)c1,Cc1cccc(C(=O)N[O-])c1	mol31408	Cc1cccc(C(=O)NO)c1
8.0	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1F	O=C(N[O-])c1ccccc1F	mol10309	O=C(NO)c1ccccc1F
10.35	AttenGpKa training set	-1	-2	Cc1cc(O)n([O-])c(=O)c1C,Cc1cc([O-])n(O)c(=O)c1C	Cc1cc([O-])n([O-])c(=O)c1C	mol31409	Cc1cc(O)n(O)c(=O)c1C
5.05	AttenGpKa training set	0	-1	Cc1cc(O)n(O)c(=O)c1C	Cc1cc(O)n([O-])c(=O)c1C,Cc1cc([O-])n(O)c(=O)c1C	mol31409	Cc1cc(O)n(O)c(=O)c1C
10.35	AttenGpKa training set	-1	-2	Cc1cc(=O)n(O)c([O-])c1C,Cc1cc(=O)n([O-])c(O)c1C	Cc1cc(=O)n([O-])c([O-])c1C	mol10214	Cc1cc(=O)n(O)c(O)c1C
5.05	AttenGpKa training set	0	-1	Cc1cc(=O)n(O)c(O)c1C	Cc1cc(=O)n(O)c([O-])c1C,Cc1cc(=O)n([O-])c(O)c1C	mol10214	Cc1cc(=O)n(O)c(O)c1C
5.1	AttenGpKa training set	0	-1	O=c1c2ccccc2ncn1O,O=c1c2ccccc2[nH+]cn1[O-]	O=c1c2ccccc2ncn1[O-]	mol31413	O=c1c2ccccc2ncn1O
8.55	AttenGpKa training set	0	-1	[NH3+][C@@H](CCC(=O)N[O-])C(=O)O,[NH3+][C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)NO)C(=O)O	N[C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)O,[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)N[O-])C(=O)O	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
2.21	AttenGpKa training set	1	0	N[C@@H](CCC(=[OH+])NO)C(=O)O,N[C@@H](CCC(=O)NO)C(O)=[OH+],[NH3+][C@@H](CCC(=O)NO)C(=O)O	[NH3+][C@@H](CCC(=O)N[O-])C(=O)O,[NH3+][C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)NO)C(=O)O	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
9.5	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)NO)C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)O,[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)N[O-])C(=O)O	N[C@@H](CCC(=O)[N-][O-])C(=O)O,N[C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)[O-]	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
8.81	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(C)cc1	CC(=O)N([O-])c1ccc(C)cc1	mol31416	CC(=O)N(O)c1ccc(C)cc1
5.39	AttenGpKa training set	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=[OH+])NO	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-]	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
7.17	AttenGpKa training set	1	0	N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NO,[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=[OH+])NO,[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
9.17	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]cn1)C(=O)NO,N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[O-],[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[O-]	N[C@@H](Cc1c[n-]cn1)C(=O)NO,N[C@@H](Cc1c[nH]cn1)C(=O)N[O-],N[C@@H](Cc1c[nH]cn1)C(=O)[N-]O	mol31417	N[C@@H](Cc1c[nH]cn1)C(=O)NO
8.36	AttenGpKa training set	0	-1	O=C(NO)c1cccc(Cl)c1	O=C(N[O-])c1cccc(Cl)c1,O=C([N-]O)c1cccc(Cl)c1	mol31418	O=C(NO)c1cccc(Cl)c1
7.85	AttenGpKa training set	0	-1	O=C(NO)c1ccccc1Cl	O=C(N[O-])c1ccccc1Cl	mol10306	O=C(NO)c1ccccc1Cl
9.34	AttenGpKa training set	0	-1	O=S(=O)(NO)c1ccccc1	O=S(=O)([N-]O)c1ccccc1,O=S(=O)(N[O-])c1ccccc1	mol31419	O=S(=O)(NO)c1ccccc1
5.0	AttenGpKa training set	0	-1	Cc1[nH+]c2ccccc2c(=O)n1[O-],Cc1nc2ccccc2c(=O)n1O	Cc1nc2ccccc2c(=O)n1[O-]	mol31420	Cc1nc2ccccc2c(=O)n1O
8.255	AttenGpKa training set	0	-1	C#Cc1ccc(N(O)C(C)=O)cc1	C#Cc1ccc(N([O-])C(C)=O)cc1	mol31421	C#Cc1ccc(N(O)C(C)=O)cc1
8.37	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(Cl)cc1	CC(=O)N([O-])c1ccc(Cl)cc1	mol31427	CC(=O)N(O)c1ccc(Cl)cc1
9.4	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NO)cc1	Cc1ccc(S(=O)(=O)N[O-])cc1,Cc1ccc(S(=O)(=O)[N-]O)cc1	mol31429	Cc1ccc(S(=O)(=O)NO)cc1
9.75	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1CCCC[C@H]1C(=O)NO,O=C(O)[C@H]1CCCC[C@H]1C(=O)N[O-],O=C(O)[C@H]1CCCC[C@H]1C(=O)[N-]O	O=C([O-])[C@H]1CCCC[C@H]1C(=O)N[O-],O=C([O-])[C@H]1CCCC[C@H]1C(=O)[N-]O,O=C(O)[C@H]1CCCC[C@H]1C(=O)[N-][O-]	mol31430	O=C(O)[C@H]1CCCC[C@H]1C(=O)NO
6.88	AttenGpKa training set	2	1	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H](N)C(=[OH+])NO,N=C(N)NCCC[C@H]([NH3+])C(=[OH+])NO	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=[OH+])NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
8.83	AttenGpKa training set	1	0	N=C(N)NCCC[C@H]([NH3+])C(=O)NO,NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=[OH+])NO	N=C(N)NCCC[C@H]([NH3+])C(=O)N[O-],NC(=[NH2+])NCCC[C@H](N)C(=O)N[O-],N=C(N)NCCC[C@H](N)C(=O)NO	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
13.23	AttenGpKa training set	-1	-2	N=C(N)[N-]CCC[C@H](N)C(=O)NO,N=C([NH-])NCCC[C@H](N)C(=O)NO,N=C(N)NCCC[C@H](N)C(=O)[N-]O,N=C(N)NCCC[C@H](N)C(=O)N[O-],[N-]=C(N)NCCC[C@H](N)C(=O)NO	N=C([NH-])[N-]CCC[C@H](N)C(=O)NO,N=C([NH-])NCCC[C@H](N)C(=O)[N-]O,N=C(N)[N-]CCC[C@H](N)C(=O)[N-]O,[N-]=C(N)[N-]CCC[C@H](N)C(=O)NO,[N-]=C([NH-])NCCC[C@H](N)C(=O)NO,[N-]=C(N)NCCC[C@H](N)C(=O)N[O-],N=C(N)NCCC[C@H](N)C(=O)[N-][O-],N=C(N)[N-]CCC[C@H](N)C(=O)N[O-],[N-]=C(N)NCCC[C@H](N)C(=O)[N-]O,N=C([NH-])NCCC[C@H](N)C(=O)N[O-]	mol31431	N=C(N)NCCC[C@H](N)C(=O)NO
8.34	AttenGpKa training set	0	-1	CC(=O)c1ccc(N(O)C(C)=O)cc1	[CH2-]C(=O)c1ccc(N(O)C(C)=O)cc1,CC(=O)c1ccc(N([O-])C(C)=O)cc1	mol31432	CC(=O)c1ccc(N(O)C(C)=O)cc1
8.37	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc([N+](=O)[O-])cc1	CC(=O)N([O-])c1ccc([N+](=O)[O-])cc1	mol31434	CC(=O)N(O)c1ccc([N+](=O)[O-])cc1
2.0	AttenGpKa training set	1	0	O=C(NO)c1cccc(C(=[OH+])NO)n1,O=C(NO)c1cccc(C(=O)NO)[nH+]1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
7.64	AttenGpKa training set	0	-1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	O=C([N-]O)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)N[O-])[nH+]1,O=C(N[O-])c1cccc(C(=O)NO)n1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
8.8	AttenGpKa training set	0	-1	O=C(NO)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)NO)[nH+]1	O=C([N-]O)c1cccc(C(=O)NO)n1,O=C(N[O-])c1cccc(C(=O)N[O-])[nH+]1,O=C(N[O-])c1cccc(C(=O)NO)n1	mol31436	O=C(NO)c1cccc(C(=O)NO)n1
9.3	AttenGpKa training set	-1	-2	O=C(O)[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)NO)[C@H]2CC[C@@H]1O2,O=C(O)[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2	O=C(O)[C@@H]1[C@H](C(=O)[N-][O-])[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)[N-]O)[C@H]2CC[C@@H]1O2,O=C([O-])[C@@H]1[C@H](C(=O)N[O-])[C@H]2CC[C@@H]1O2	mol31438	O=C(NO)[C@@H]1C2CCC(O2)[C@@H]1C(=O)O
8.14	AttenGpKa training set	0	-1	O=C(c1ccccc1)N(O)c1ccco1	O=C(c1ccccc1)N([O-])c1ccco1	mol31439	O=C(c1ccccc1)N(O)c1ccco1
7.69	AttenGpKa training set	0	-1	O=C(c1ccco1)N(O)c1ccccc1	O=C(c1ccco1)N([O-])c1ccccc1	mol31440	O=C(c1ccco1)N(O)c1ccccc1
6.94	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=[OH+])NO	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-]	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
8.78	AttenGpKa training set	0	-1	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-]	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-]	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
9.61	AttenGpKa training set	-1	-2	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[O-],[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO,N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)NO,[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-]	N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)[N-]O,N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)[N-]O,[NH3+][C@@H](Cc1ccc([O-])c([O-])c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c(O)c1)C(=O)[N-][O-],N[C@@H](Cc1ccc([O-])c(O)c1)C(=O)N[O-],N[C@@H](Cc1ccc(O)c([O-])c1)C(=O)N[O-],N[C@@H](Cc1ccc([O-])c([O-])c1)C(=O)NO	mol31444	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO
7.43	AttenGpKa training set	0	-1	O=C(NO)c1cccc(Br)c1	O=C([N-]O)c1cccc(Br)c1,O=C(N[O-])c1cccc(Br)c1	mol31445	O=C(NO)c1cccc(Br)c1
7.77	AttenGpKa training set	0	-1	Cc1ccccc1N(O)C(=O)c1ccco1	Cc1ccccc1N([O-])C(=O)c1ccco1	mol31446	Cc1ccccc1N(O)C(=O)c1ccco1
8.6	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1	O=[N+]([O-])c1cccc(S(=O)(=O)[N-]O)c1,O=[N+]([O-])c1cccc(S(=O)(=O)N[O-])c1	mol31447	O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
10.0	AttenGpKa training set	-1	-2	O=C([O-])/C=C/C(=O)NOCc1ccccc1,O=C(O)/C=C/C(=O)[N-]OCc1ccccc1	O=C([O-])/C=C/C(=O)[N-]OCc1ccccc1	mol31450	O=C(O)/C=C/C(=O)NOCc1ccccc1
3.8	AttenGpKa training set	0	-1	O=C(O)/C=C/C(=O)NOCc1ccccc1	O=C([O-])/C=C/C(=O)NOCc1ccccc1,O=C(O)/C=C/C(=O)[N-]OCc1ccccc1	mol31450	O=C(O)/C=C/C(=O)NOCc1ccccc1
7.69	AttenGpKa training set	0	-1	O=C(NO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	O=C(N[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,O=C([N-]O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol31451	O=C(NO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8.27	AttenGpKa training set	0	-1	Cc1ccc(N(O)C(=O)c2ccccc2)cc1	Cc1ccc(N([O-])C(=O)c2ccccc2)cc1	mol11964	Cc1ccc(N(O)C(=O)c2ccccc2)cc1
8.18	AttenGpKa training set	0	-1	Cc1ccccc1N(O)C(=O)c1ccccc1	Cc1ccccc1N([O-])C(=O)c1ccccc1	mol31452	Cc1ccccc1N(O)C(=O)c1ccccc1
8.31	AttenGpKa training set	0	-1	Cc1ccc(C(=O)N(O)c2ccccc2)cc1	Cc1ccc(C(=O)N([O-])c2ccccc2)cc1	mol11962	Cc1ccc(C(=O)N(O)c2ccccc2)cc1
7.78	AttenGpKa training set	0	-1	CN(O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	CN([O-])C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	mol31454	CN(O)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
5.2	AttenGpKa training set	0	-1	O=c1c2ccccc2nc(-c2ccccc2)n1O,O=c1c2ccccc2[nH+]c(-c2ccccc2)n1[O-]	O=c1c2ccccc2nc(-c2ccccc2)n1[O-]	mol31455	O=c1c2ccccc2nc(-c2ccccc2)n1O
8.875	AttenGpKa training set	0	-1	O=C(/C=C/c1ccccc1)N(O)c1ccccc1	O=C(/C=C/c1ccccc1)N([O-])c1ccccc1	mol31457	O=C(/C=C/c1ccccc1)N(O)c1ccccc1
8.15	AttenGpKa training set	0	-1	COc1ccc(C(=O)N(O)c2ccccc2)cc1	COc1ccc(C(=O)N([O-])c2ccccc2)cc1	mol11968	COc1ccc(C(=O)N(O)c2ccccc2)cc1
9.24	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCC(=O)N(C)O,CN(O)C(=O)CC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CC[N-]C(=O)CCC(=O)N(C)O	mol31461	CN(O)C(=O)CCNC(=O)CCC(=O)N(C)O
8.36	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCC(=O)N(C)O,CN(O)C(=O)CC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCC(=O)N(C)O,CN([O-])C(=O)CCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CC[N-]C(=O)CCC(=O)N(C)O	mol31461	CN(O)C(=O)CCNC(=O)CCC(=O)N(C)O
9.08	AttenGpKa training set	0	-1	O=S(=O)(NO)c1ccc(Br)cc1	O=S(=O)([N-]O)c1ccc(Br)cc1,O=S(=O)(N[O-])c1ccc(Br)cc1	mol31462	O=S(=O)(NO)c1ccc(Br)cc1
8.39	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCC(=O)N(C)O	mol31466	CN(O)C(=O)CCCNC(=O)CCC(=O)N(C)O
9.28	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCC(=O)[N-]CCCC(=O)N(C)O,CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCC(=O)N(C)O	mol31466	CN(O)C(=O)CCCNC(=O)CCC(=O)N(C)O
8.45	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC(=O)[N-]CCCCC(=O)N(C)O	mol31469	CN(O)C(=O)CCCCNC(=O)CCC(=O)N(C)O
9.28	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)[O-],CN([O-])C(=O)CCC(=O)[N-]CCCCC(=O)N(C)O	mol31469	CN(O)C(=O)CCCCNC(=O)CCC(=O)N(C)O
8.31	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCC(=O)N(C)O	mol31470	CN(O)C(=O)CCCNC(=O)CCCC(=O)N(C)O
9.33	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCC(=O)N(C)O,CN(O)C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O	CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCC(=O)N(C)O	mol31470	CN(O)C(=O)CCCNC(=O)CCCC(=O)N(C)O
8.29	AttenGpKa training set	0	-1	CC(=O)N(O)c1ccc(I)cc1	CC(=O)N([O-])c1ccc(I)cc1	mol31471	CC(=O)N(O)c1ccc(I)cc1
8.31	AttenGpKa training set	0	-1	CC(=O)N(O)c1cccc(I)c1	CC(=O)N([O-])c1cccc(I)c1	mol31472	CC(=O)N(O)c1cccc(I)c1
8.32	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCCC(=O)N(C)O	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCCC(=O)N(C)O	mol31474	CN(O)C(=O)CCCCNC(=O)CCCC(=O)N(C)O
9.26	AttenGpKa training set	-1	-2	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)O,CN(O)C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)NCCCCC(=O)N(C)O	CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)[O-],CN([O-])C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O,CN([O-])C(=O)CCCC(=O)[N-]CCCCC(=O)N(C)O	mol31474	CN(O)C(=O)CCCCNC(=O)CCCC(=O)N(C)O
8.47	AttenGpKa training set	-1	-2	CN(O)C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)[N-]CCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)[O-]	mol31475	CN(O)C(=O)CCCCCNC(=O)CCC(=O)N(C)O
9.26	AttenGpKa training set	-1	-2	CN(O)C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)NCCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)O	CN([O-])C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O,CN([O-])C(=O)CCC(=O)[N-]CCCCCC(=O)N(C)O,CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)[O-]	mol31475	CN(O)C(=O)CCCCCNC(=O)CCC(=O)N(C)O
12.45	AttenGpKa training set	0	-1	CC/C(C)=N\O	CC/C(C)=N\[O-]	mol31486	CC/C(C)=N\O
9.02	AttenGpKa training set	0	-1	O/N=C/C=N/O,[O-]/N=C/C=[NH+]/O	[O-]/N=C/C=N/O	mol31487	O/N=C/C=N/O
5.81	AttenGpKa training set	1	0	C/C(N=O)=[NH+]\O	C/C(N=O)=N\O	mol31488	C/C(N=O)=N\O
9.69	AttenGpKa training set	-1	-2	CC(/C=N/[O-])=N\O,CC(/C=N/O)=N\[O-]	CC(/C=N/[O-])=N\[O-]	mol31489	CC(/C=N/O)=N\O
9.87	AttenGpKa training set	0	-1	C/C(=N\O)C(N)=O	C/C(=N\[O-])C(N)=O,C/C(=N\O)C([NH-])=O	mol31490	C/C(=N\O)C(N)=O
7.4	AttenGpKa training set	0	-1	C/C(=N\O)[N+](=O)[O-]	C/C(=N\[O-])[N+](=O)[O-]	mol31491	C/C(=N\O)[N+](=O)[O-]
10.5	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[nH+][nH]1,O/N=C/c1ccn[nH]1	O/N=C/c1ccn[n-]1,[O-]/N=C/c1ccn[nH]1	mol31492	O/N=C/c1ccn[nH]1
9.3	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[nH+]o1,O/N=C/c1ccno1	[O-]/N=C/c1ccno1	mol31493	O/N=C/c1ccno1
11.6	AttenGpKa training set	0	-1	ON=C1CCCCC1	[O-]N=C1CCCCC1	mol31494	ON=C1CCCCC1
9.38	AttenGpKa training set	0	-1	CC/C(=N\O)C(C)=O	CC/C(=N\[O-])C(C)=O,[CH2-]C(=O)/C(CC)=N/O	mol31495	CC/C(=N\O)C(C)=O
10.2	AttenGpKa training set	0	-1	CNC(=O)/C(C)=N/O	CNC(=O)/C(C)=N/[O-],C[N-]C(=O)/C(C)=N/O	mol31498	CNC(=O)/C(C)=N/O
9.09	AttenGpKa training set	1	0	C/C(=N\O)C(C)(C)[NH3+],C/C(=[NH+]\O)C(C)(C)N	C/C(=N\O)C(C)(C)N,C/C(=N\[O-])C(C)(C)[NH3+]	mol31499	C/C(=N\O)C(C)(C)N
7.9	AttenGpKa training set	0	-1	CC(=O)/C(Cl)=N/O	[CH2-]C(=O)/C(Cl)=N/O,CC(=O)/C(Cl)=N/[O-]	mol31500	CC(=O)/C(Cl)=N/O
9.3	AttenGpKa training set	0	-1	[O-]/N=C\c1cc[nH+]cc1,O/N=C\c1ccncc1	[O-]/N=C\c1ccncc1	mol31502	O/N=C\c1ccncc1
7.6	AttenGpKa training set	0	-1	[CH2-][n+]1[nH]ccc1/C=N/O,C[n+]1[n-]ccc1/C=N/O,C[n+]1[nH]ccc1/C=N/[O-]	[CH2-][n+]1[nH]ccc1/C=N/[O-],C[n+]1[n-]ccc1/C=N/[O-],[CH2-][n+]1[n-]ccc1/C=N/O	mol31504	C[n+]1[nH]ccc1/C=N/O
2.6	AttenGpKa training set	1	0	C[n+]1ccc(/C=N/O)[nH]1	C[n+]1ccc(/C=N/[O-])[nH]1,C[n+]1ccc(/C=N/O)[n-]1,[CH2-][n+]1ccc(/C=N/O)[nH]1	mol31505	C[n+]1ccc(/C=N/O)[nH]1
10.76	AttenGpKa training set	0	-1	O/N=C/c1cccs1	[O-]/N=C/c1cccs1	mol31506	O/N=C/c1cccs1
11.18333333	AttenGpKa training set	0	-1	O/N=C1\C=C/C(=N\O)N1,[O-]/N=C1\C=C/C(=[NH+]\O)N1	[O-]/N=C1\C=C/C(=N\O)N1,O/N=C1\C=C/C(=N\O)[N-]1	mol31507	O/N=C1\C=C/C(=N\O)N1
10.14666667	AttenGpKa training set	0	-1	O/N=C1\C=C/C(=N\O)N1,[O-]/N=C1\C=C/C(=[NH+]\O)N1	[O-]/N=C1\C=C/C(=N\O)N1,O/N=C1\C=C/C(=N\O)[N-]1	mol31507	O/N=C1\C=C/C(=N\O)N1
9.5	AttenGpKa training set	0	-1	CC(=O)/C(=N/O)C(C)C	CC(=O)/C(=N/[O-])C(C)C,[CH2-]C(=O)/C(=N/O)C(C)C	mol31508	CC(=O)/C(=N/O)C(C)C
10.41	AttenGpKa training set	-1	-2	CCC(=N\[O-])/C(C)=N/O,CCC(=N\O)/C(C)=N/[O-]	CCC(=N\[O-])/C(C)=N/[O-]	mol31510	CCC(=N\O)/C(C)=N/O
12.92	AttenGpKa training set	0	-1	CO/N=C(C)/C(C)=N/O,CO/[NH+]=C(C)/C(C)=N/[O-]	CO/N=C(C)/C(C)=N/[O-]	mol31511	CO/N=C(C)/C(C)=N/O
9.23	AttenGpKa training set	1	0	C[NH2+]C(C)(C)/C(C)=N/O,CNC(C)(C)/C(C)=[NH+]/O	C[NH2+]C(C)(C)/C(C)=N/[O-],CNC(C)(C)/C(C)=N/O	mol31512	CNC(C)(C)/C(C)=N/O
4.13	AttenGpKa training set	1	0	C/C(=[NH+]\O)c1ccccn1,C/C(=N\O)c1cccc[nH+]1	C/C(=N\[O-])c1cccc[nH+]1,C/C(=N\O)c1ccccn1	mol31514	C/C(=N\O)c1ccccn1
11.15	AttenGpKa training set	0	-1	C/C(=N\[O-])c1cccc[nH+]1,C/C(=N\O)c1ccccn1	C/C(=N\[O-])c1ccccn1	mol31514	C/C(=N\O)c1ccccn1
10.82	AttenGpKa training set	0	-1	C/C(=N\O)c1ccncc1,C/C(=N\[O-])c1cc[nH+]cc1	C/C(=N\[O-])c1ccncc1	mol31515	C/C(=N\O)c1ccncc1
11.13	AttenGpKa training set	0	-1	C/C(=N\O)c1cccnc1,C/C(=N\[O-])c1ccc[nH+]c1	C/C(=N\[O-])c1cccnc1	mol31516	C/C(=N\O)c1cccnc1
11.78	AttenGpKa training set	-1	-2	[O-]c1ccccc1/C=N/O,[O-]/N=C/c1ccccc1O	[O-]/N=C/c1ccccc1[O-]	mol13042	O/N=C/c1ccccc1O
9.17	AttenGpKa training set	0	-1	[O-]c1ccccc1/C=[NH+]/O,O/N=C/c1ccccc1O	[O-]c1ccccc1/C=N/O,[O-]/N=C/c1ccccc1O	mol13042	O/N=C/c1ccccc1O
6.9	AttenGpKa training set	0	-1	CC1=C/C(=N/O)C=CC1=O	CC1=C/C(=N/[O-])C=CC1=O	mol31517	CC1=C/C(=N/O)C=CC1=O
6.95	AttenGpKa training set	0	-1	CC1=CC(=O)C=C/C1=N/O	CC1=CC(=O)C=C/C1=N/[O-],[CH2-]C1=CC(=O)C=C/C1=N/O	mol31518	CC1=CC(=O)C=C/C1=N/O
11.98	AttenGpKa training set	0	-1	N/C(=N\[O-])c1ccc[nH+]c1,N/C(=N\O)c1cccnc1	N/C(=N\[O-])c1cccnc1,[NH-]/C(=N\O)c1cccnc1	mol31519	N/C(=N\O)c1cccnc1
6.93	AttenGpKa training set	0	-1	[O-]/N=C1/C=CC=C/C1=[NH+]/O,O/N=C1/C=CC=C/C1=N/O	[O-]/N=C1/C=CC=C/C1=N/O	mol31520	O/N=C1/C=CC=C/C1=N/O
8.3	AttenGpKa training set	1	0	Cn1cc[n+](C)c1/C=N/O	[CH2-][n+]1ccn(C)c1/C=N/O,Cn1cc[n+](C)c1/C=N/[O-]	mol31522	Cn1cc[n+](C)c1/C=N/O
9.8	AttenGpKa training set	1	0	Cn1c[n+](C)cc1/C=N\O	Cn1c[n+](C)cc1/C=N\[O-],[CH2-][n+]1cc(/C=N\O)n(C)c1	mol31523	Cn1c[n+](C)cc1/C=N\O
8.9	AttenGpKa training set	0	-1	CC(C)=CCC(=O)/C=N/O	CC(C)=C[CH-]C(=O)/C=N/O,CC(C)=CCC(=O)/C=N/[O-]	mol31524	CC(C)=CCC(=O)/C=N/O
10.3	AttenGpKa training set	0	-1	ON/C=C/c1cnsc1,[O-]N/C=C/c1c[nH+]sc1	[O-]N/C=C/c1cnsc1	mol31525	ON/C=C/c1cnsc1
8.6	AttenGpKa training set	0	-1	ON/C=C\c1ccns1,[O-]N/C=C\c1cc[nH+]s1	[O-]N/C=C\c1ccns1	mol31526	ON/C=C\c1ccns1
10.9	AttenGpKa training set	0	-1	ON/C=C\c1cnsc1,[O-]N/C=C\c1c[nH+]sc1	[O-]N/C=C\c1cnsc1	mol31527	ON/C=C\c1cnsc1
9.8	AttenGpKa training set	0	-1	ON/C=C/c1ccsn1,[O-]N/C=C/c1ccs[nH+]1	[O-]N/C=C/c1ccsn1,O[N-]/C=C/c1ccsn1	mol31528	ON/C=C/c1ccsn1
10.68	AttenGpKa training set	0	-1	[O-]/N=C1/CCCC/C1=[NH+]/O,O/N=C1/CCCC/C1=N/O	[O-]/N=C1/CCCC/C1=N/O	mol31529	O/N=C1/CCCC/C1=N/O
12.16	AttenGpKa training set	0	-1	[O-]/N=C1/CCCC/C1=[NH+]/O,O/N=C1/CCCC/C1=N/O	[O-]/N=C1/CCCC/C1=N/O	mol31529	O/N=C1/CCCC/C1=N/O
12.06	AttenGpKa training set	-1	-2	[O-]/N=C1\CCC/C(=N\O)N1,O/N=C1\CCC/C(=N\O)[N-]1	[O-]/N=C1\CCC/C(=N\[O-])N1,[O-]/N=C1\CCC/C(=N\O)[N-]1	mol31530	O/N=C1\CCC/C(=N\O)N1
10.7	AttenGpKa training set	-1	-2	[O-]/N=C1\CCC/C(=N\O)N1,O/N=C1\CCC/C(=N\O)[N-]1	[O-]/N=C1\CCC/C(=N\[O-])N1,[O-]/N=C1\CCC/C(=N\O)[N-]1	mol31530	O/N=C1\CCC/C(=N\O)N1
2.12	AttenGpKa training set	2	1	O/[NH+]=C1\CCC/C(=[NH+]\O)N1	O/N=C1\CCC/C(=[NH+]\O)N1	mol31530	O/N=C1\CCC/C(=N\O)N1
10.67	AttenGpKa training set	-1	-2	CCC(=N/[O-])/C(CC)=N\O	CCC(=N/[O-])/C(CC)=N\[O-]	mol31532	CCC(=N/O)/C(CC)=N\O
9.23	AttenGpKa training set	1	0	CC[NH2+]C(C)(C)/C(C)=N/O,CCNC(C)(C)/C(C)=[NH+]/O	CC[NH2+]C(C)(C)/C(C)=N/[O-],CCNC(C)(C)/C(C)=N/O	mol31534	CCNC(C)(C)/C(C)=N/O
9.19	AttenGpKa training set	1	0	C/C(=N\O)C(=O)NCC[NH3+],C/C(=[NH+]\O)C(=O)NCCN,C/C(=N\O)C(=[OH+])NCCN	C/C(=N\[O-])C(=O)NCC[NH3+],C/C(=N\O)C(=O)NCCN	mol31535	C/C(=N\O)C(=O)NCCN
10.32	AttenGpKa training set	0	-1	C/C(=N\[O-])C(=O)NCC[NH3+],C/C(=N\O)C(=O)NCCN	C/C(=N\[O-])C(=O)NCCN,C/C(=N\O)C(=O)[N-]CCN	mol31535	C/C(=N\O)C(=O)NCCN
10.55	AttenGpKa training set	1	0	C[S+](C)CC(=O)/C=N/O	C[S+](C)CC(=O)/C=N/[O-],C[S+](C)[CH-]C(=O)/C=N/O	mol31537	C[S+](C)CC(=O)/C=N/[O-]
9.2	AttenGpKa training set	0	-1	C/C(=N\O)c1ccccc1O,C/C(=[NH+]\O)c1ccccc1[O-]	C/C(=N\O)c1ccccc1[O-],C/C(=N\[O-])c1ccccc1O	mol31542	C/C(=N\O)c1ccccc1O
10.59	AttenGpKa training set	0	-1	COc1cccc(/C=N\O)c1	COc1cccc(/C=N\[O-])c1	mol31543	COc1cccc(/C=N\O)c1
9.85	AttenGpKa training set	1	0	C/C(=N\O)c1ccc[n+](C)c1	[CH2-][n+]1cccc(/C(C)=N/O)c1,C/C(=N\[O-])c1ccc[n+](C)c1	mol31546	C/C(=N\O)c1ccc[n+](C)c1
8.45	AttenGpKa training set	0	-1	O=C(/C=N/O)c1cccs1	O=C(/C=N/[O-])c1cccs1	mol31547	O=C(/C=N/O)c1cccs1
10.54	AttenGpKa training set	0	-1	C[C@@H]1CCC(=[NH+]/O)/C(=N\[O-])C1,C[C@@H]1CCC(=N/O)/C(=N\O)C1,C[C@@H]1CCC(=N/[O-])/C(=[NH+]\O)C1	C[C@@H]1CCC(=N/O)/C(=N\[O-])C1,C[C@@H]1CCC(=N/[O-])/C(=N\O)C1	mol31550	CC1CCC(=N/O)/C(=N\O)C1
10.61	AttenGpKa training set	-1	-2	C[C@H]1CCCC(=N/[O-])/C1=N\O,C[C@H]1CCCC(=N/O)/C1=N\[O-]	C[C@H]1CCCC(=N/[O-])/C1=N\[O-]	mol31551	CC1CCCC(=N/O)/C1=N\O
5.6	AttenGpKa training set	0	-1	O=C1C=C/C(=N\O)C=C1Cl	O=C1C=C/C(=N\[O-])C=C1Cl	mol31552	O=C1C=C/C(=N\O)C=C1Cl
5.7	AttenGpKa training set	0	-1	O=C1C=C/C(=N/O)C(Cl)=C1	O=C1C=C/C(=N/[O-])C(Cl)=C1	mol31553	O=C1C=C/C(=N/O)C(Cl)=C1
9.09	AttenGpKa training set	1	0	C/C(=N\O)C(C)(C)[NH2+]C(C)C,C/C(=[NH+]\O)C(C)(C)NC(C)C	C/C(=N\[O-])C(C)(C)[NH2+]C(C)C,C/C(=N\O)C(C)(C)NC(C)C	mol31555	C/C(=N\O)C(C)(C)NC(C)C
9.09	AttenGpKa training set	1	0	CCCNC(C)(C)/C(C)=[NH+]/O,CCC[NH2+]C(C)(C)/C(C)=N/O	CCCNC(C)(C)/C(C)=N/O,CCC[NH2+]C(C)(C)/C(C)=N/[O-]	mol31556	CCCNC(C)(C)/C(C)=N/O
8.4	AttenGpKa training set	1	0	C=CC[n+]1ccc(/C=N/O)cc1	C=CC[n+]1ccc(/C=N/[O-])cc1,C=C[CH-][n+]1ccc(/C=N/O)cc1	mol31561	C=CC[n+]1ccc(/C=N/O)cc1
9.72	AttenGpKa training set	-1	-2	C/C(=N\O)c1ccc([O-])cc1O,C/C(=[NH+]\O)c1ccc([O-])cc1[O-],C/C(=N\O)c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc(O)cc1O	C/C(=N\O)c1ccc([O-])cc1[O-],C/C(=N\[O-])c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc([O-])cc1O	mol31567	C/C(=N\O)c1ccc(O)cc1O
8.35	AttenGpKa training set	0	-1	C/C(=[NH+]\O)c1ccc([O-])cc1O,C/C(=N\O)c1ccc(O)cc1O,C/C(=[NH+]\O)c1ccc(O)cc1[O-]	C/C(=N\O)c1ccc([O-])cc1O,C/C(=[NH+]\O)c1ccc([O-])cc1[O-],C/C(=N\O)c1ccc(O)cc1[O-],C/C(=N\[O-])c1ccc(O)cc1O	mol31567	C/C(=N\O)c1ccc(O)cc1O
8.3	AttenGpKa training set	0	-1	[O-]/N=C/c1cc[n+](CCO)cc1,[O-]CC[n+]1ccc(/C=N/O)cc1,OC[CH-][n+]1ccc(/C=N/O)cc1	[O-]C[CH-][n+]1ccc(/C=N/O)cc1,[O-]/N=C/c1cc[n+]([CH-]CO)cc1,[O-]CC[n+]1ccc(/C=N/[O-])cc1	mol31568	OCC[n+]1ccc(/C=N/O)cc1
10.3	AttenGpKa training set	0	-1	C/C(=N\O)c1ccc(Cl)cc1	C/C(=N\[O-])c1ccc(Cl)cc1	mol31571	C/C(=N\O)c1ccc(Cl)cc1
8.3	AttenGpKa training set	-1	-2	CC1C/C(=N\[O-])C(=O)/C(=N/O)C1	CC1C/C(=N\[O-])C(=O)/C(=N/[O-])C1	mol31575	CC1C/C(=N\O)C(=O)/C(=N/O)C1
8.8	AttenGpKa training set	0	-1	O/N=C/c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C=[NH+]/O	[O-]/N=C/c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C=N/O	mol31576	O/N=C/c1cc(Cl)ccc1O
8.0	AttenGpKa training set	-2	-3	[O-]/N=C1\CCC/C(=N\[O-])C1=NO,[O-]N=C1/C(=N/[O-])CCC/C1=N\O	[O-]N=C1/C(=N/[O-])CCC/C1=N\[O-]	mol31577	ON=C1/C(=N/O)CCC/C1=N\O
10.81	AttenGpKa training set	-1	-2	CCCC(=N\[O-])/C(CCC)=N/O	CCCC(=N\[O-])/C(CCC)=N/[O-]	mol31578	CCCC(=N\O)/C(CCC)=N/O
9.09	AttenGpKa training set	1	0	CCCCNC(C)(C)/C(C)=[NH+]/O,CCCC[NH2+]C(C)(C)/C(C)=N/O	CCCCNC(C)(C)/C(C)=N/O,CCCC[NH2+]C(C)(C)/C(C)=N/[O-]	mol31579	CCCCNC(C)(C)/C(C)=N/O
10.1	AttenGpKa training set	0	-1	""	""	mol31580	C/C(=N\O)c1ccccc1N=[N+]=[N-]
11.35	AttenGpKa training set	0	-1	COc1ccccc1/C=C\C=N\O	COc1ccccc1/C=C\C=N\[O-]	mol31581	COc1ccccc1/C=C\C=N\O
11.25	AttenGpKa training set	0	-1	C/C(=N/O)c1ccc(N(C)C)cc1,C/C(=N/[O-])c1ccc([NH+](C)C)cc1	C/C(=N/[O-])c1ccc(N(C)C)cc1	mol31582	C/C(=N/O)c1ccc(N(C)C)cc1
8.4	AttenGpKa training set	1	0	CCCC[n+]1ccc(/C=N/O)cc1	CCC[CH-][n+]1ccc(/C=N/O)cc1,CCCC[n+]1ccc(/C=N/[O-])cc1	mol31587	CCCC[n+]1ccc(/C=N/O)cc1
10.1	AttenGpKa training set	0	-1	C/C(=N\O)c1cccc([N+](=O)[O-])c1	C/C(=N\[O-])c1cccc([N+](=O)[O-])c1	mol31588	C/C(=N\O)c1cccc([N+](=O)[O-])c1
9.97	AttenGpKa training set	0	-1	C/C(=N/O)c1ccc([N+](=O)[O-])cc1	C/C(=N/[O-])c1ccc([N+](=O)[O-])cc1	mol31589	C/C(=N/O)c1ccc([N+](=O)[O-])cc1
11.81	AttenGpKa training set	-1	-2	COc1ccc(/C(C)=N/[O-])c(O)c1,COc1ccc(/C(C)=N/O)c([O-])c1	COc1ccc(/C(C)=N/[O-])c([O-])c1	mol31592	COc1ccc(/C(C)=N/O)c(O)c1
11.92	AttenGpKa training set	-1	-2	COc1ccc(O)c(/C(C)=N/[O-])c1,COc1ccc([O-])c(/C(C)=N/O)c1	COc1ccc([O-])c(/C(C)=N/[O-])c1	mol31593	COc1ccc(O)c(/C(C)=N/O)c1
11.56	AttenGpKa training set	-1	-2	COc1cccc(/C(C)=N/[O-])c1O,COc1cccc(/C(C)=N/O)c1[O-]	COc1cccc(/C(C)=N/[O-])c1[O-]	mol31594	COc1cccc(/C(C)=N/O)c1O
6.7	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([O-])c(/C=[NH+]/O)c1,O=[N+]([O-])c1ccc(O)c(/C=N/O)c1	O=[N+]([O-])c1ccc([O-])c(/C=N/O)c1,O=[N+]([O-])c1ccc(O)c(/C=N/[O-])c1	mol31595	O=[N+]([O-])c1ccc(O)c(/C=N/O)c1
10.53	AttenGpKa training set	0	-1	CC(C)[C@H]1CCC(=[NH+]/O)/C(=N\[O-])C1,CC(C)[C@H]1CCC(=N/O)/C(=N\O)C1,CC(C)[C@H]1CCC(=N/[O-])/C(=[NH+]\O)C1	CC(C)[C@H]1CCC(=N/[O-])/C(=N\O)C1,CC(C)[C@H]1CCC(=N/O)/C(=N\[O-])C1	mol31597	CC(C)C1CCC(=N/O)/C(=N\O)C1
8.8	AttenGpKa training set	0	-1	C/C(=N\O)c1cc(Cl)ccc1O,C/C(=[NH+]\O)c1cc(Cl)ccc1[O-]	C/C(=N\O)c1cc(Cl)ccc1[O-],C/C(=N\[O-])c1cc(Cl)ccc1O	mol31598	C/C(=N\O)c1cc(Cl)ccc1O
8.0	AttenGpKa training set	-2	-3	CC1C/C(=N\[O-])C(=N[O-])/C(=N/O)C1,CC1C/C(=N\[O-])C(=NO)/C(=N/[O-])C1	CC1C/C(=N\[O-])C(=N[O-])/C(=N/[O-])C1	mol31599	CC1C/C(=N\O)C(=NO)/C(=N/O)C1
8.7	AttenGpKa training set	0	-1	CO/[NH+]=C1/C=C/C(=N\[O-])C=C1Cl,CO/N=C1/C=C/C(=N\O)C=C1Cl	CO/N=C1/C=C/C(=N\[O-])C=C1Cl	mol31600	CO/N=C1/C=C/C(=N\O)C=C1Cl
8.6	AttenGpKa training set	0	-1	CO/[NH+]=C1\C=C/C(=N/[O-])C(Cl)=C1,CO/N=C1\C=C/C(=N/O)C(Cl)=C1	CO/N=C1\C=C/C(=N/[O-])C(Cl)=C1	mol31601	CO/N=C1\C=C/C(=N/O)C(Cl)=C1
7.4	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(C)=O,CC[NH2+]CCS/C(=N\O)C(C)=O,CCNCCS/C(=N\O)C(C)=[OH+]	CC[NH2+]CCS/C(=N\[O-])C(C)=O,CCNCCS/C(=N\O)C(C)=O	mol31604	CCNCCS/C(=N\O)C(C)=O
7.82	AttenGpKa training set	1	0	""	""	mol31605	CN=[N+]=Nc1ccccc1/C(C)=N/O
8.23	AttenGpKa training set	1	0	""	""	mol31606	CN=[N+]=NCc1ccc(/C(C)=N/O)cc1
9.1	AttenGpKa training set	1	0	""	""	mol31607	CN=[N+]=Nc1cccc(/C(C)=N/O)c1
11.79	AttenGpKa training set	-1	-2	C/C(=N\O)c1c([O-])cccc1[N+](=O)[O-],C/C(=N\[O-])c1c(O)cccc1[N+](=O)[O-]	C/C(=N\[O-])c1c([O-])cccc1[N+](=O)[O-]	mol31611	C/C(=N\O)c1c(O)cccc1[N+](=O)[O-]
11.31	AttenGpKa training set	-1	-2	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1O,C/C(=N\O)c1cc([N+](=O)[O-])ccc1[O-]	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1[O-]	mol31612	C/C(=N\O)c1cc([N+](=O)[O-])ccc1O
7.4	AttenGpKa training set	0	-1	C/C(=[NH+]\O)c1cc([N+](=O)[O-])ccc1[O-],C/C(=N\O)c1cc([N+](=O)[O-])ccc1O	C/C(=N\[O-])c1cc([N+](=O)[O-])ccc1O,C/C(=N\O)c1cc([N+](=O)[O-])ccc1[O-]	mol31612	C/C(=N\O)c1cc([N+](=O)[O-])ccc1O
4.555	AttenGpKa training set	0	-1	O/N=C(Cl)/C(=N/O)c1ccccc1,[O-]/N=C(C(/Cl)=[NH+]/O)\c1ccccc1,[O-]/N=C(Cl)/C(=[NH+]/O)c1ccccc1	[O-]/N=C(C(/Cl)=N/O)\c1ccccc1,[O-]/N=C(Cl)/C(=N/O)c1ccccc1	mol31614	O/N=C(Cl)/C(=N/O)c1ccccc1
3.54	AttenGpKa training set	1	0	O/[NH+]=C(\c1ccccc1)c1ccccn1,O/N=C(\c1ccccc1)c1cccc[nH+]1	[O-]/N=C(\c1ccccc1)c1cccc[nH+]1,O/N=C(\c1ccccc1)c1ccccn1	mol31615	O/N=C(\c1ccccc1)c1ccccn1
11.1	AttenGpKa training set	0	-1	[O-]/N=C(\c1ccccc1)c1cccc[nH+]1,O/N=C(\c1ccccc1)c1ccccn1	[O-]/N=C(\c1ccccc1)c1ccccn1	mol31615	O/N=C(\c1ccccc1)c1ccccn1
5.7	AttenGpKa training set	0	-1	O=C1C=C/C(=N/O)C(Br)=C1	O=C1C=C/C(=N/[O-])C(Br)=C1	mol31617	O=C1C=C/C(=N/O)C(Br)=C1
5.55	AttenGpKa training set	0	-1	O=C1C=C/C(=N\O)C=C1Br	O=C1C=C/C(=N\[O-])C=C1Br	mol31618	O=C1C=C/C(=N\O)C=C1Br
9.0	AttenGpKa training set	0	-1	O=C(/C(=N/O)c1ccco1)c1ccco1	O=C(/C(=N/[O-])c1ccco1)c1ccco1	mol31620	O=C(/C(=N/O)c1ccco1)c1ccco1
9.3	AttenGpKa training set	0	-1	[O-]c1ccccc1/C(=[NH+]/O)c1ccccc1,O/N=C(\c1ccccc1)c1ccccc1O	[O-]c1ccccc1/C(=N/O)c1ccccc1,[O-]/N=C(\c1ccccc1)c1ccccc1O	mol31623	O/N=C(\c1ccccc1)c1ccccc1O
7.9	AttenGpKa training set	1	0	O/N=C/c1cccc[n+]1Cc1ccccc1	[O-]/N=C/c1cccc[n+]1Cc1ccccc1,O/N=C/c1cccc[n+]1[CH-]c1ccccc1	mol31624	O/N=C/c1cccc[n+]1Cc1ccccc1
8.3	AttenGpKa training set	1	0	Cn1cc[n+](Cc2ccccc2)c1/C=N/O	Cn1cc[n+]([CH-]c2ccccc2)c1/C=N/O,Cn1cc[n+](Cc2ccccc2)c1/C=N/[O-]	mol31625	Cn1cc[n+](Cc2ccccc2)c1/C=N/O
8.6	AttenGpKa training set	0	-1	CO/[NH+]=C1\C=C/C(=N/[O-])C(Br)=C1,CO/N=C1\C=C/C(=N/O)C(Br)=C1	CO/N=C1\C=C/C(=N/[O-])C(Br)=C1	mol31629	CO/N=C1\C=C/C(=N/O)C(Br)=C1
8.7	AttenGpKa training set	0	-1	CO/N=C1/C=C/C(=N\O)C=C1Br,CO/[NH+]=C1/C=C/C(=N\[O-])C=C1Br	CO/N=C1/C=C/C(=N\[O-])C=C1Br	mol31630	CO/N=C1/C=C/C(=N\O)C=C1Br
9.6	AttenGpKa training set	1	0	CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1	CCc1cc[n+](C/C(=N/[O-])c2ccccc2)cc1,CCc1cc[n+]([CH-]/C(=N/O)c2ccccc2)cc1	mol31633	CCc1cc[n+](C/C(=N/O)c2ccccc2)cc1
10.85	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(/C(=N/O)c2ccccc2)cc1	O=[N+]([O-])c1ccc(/C(=N/[O-])c2ccccc2)cc1	mol31634	O=[N+]([O-])c1ccc(/C(=N/O)c2ccccc2)cc1
9.0	AttenGpKa training set	0	-1	[O-]c1ccc(Cl)cc1/C(=[NH+]/O)c1ccccc1,O/N=C(\c1ccccc1)c1cc(Cl)ccc1O	[O-]/N=C(\c1ccccc1)c1cc(Cl)ccc1O,[O-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1	mol31636	O/N=C(\c1ccccc1)c1cc(Cl)ccc1O
7.6	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(=O)c1ccccc1,CC[NH2+]CCS/C(=N\O)C(=O)c1ccccc1,CCNCCS/C(=N\O)C(=[OH+])c1ccccc1	CCNCCS/C(=N\O)C(=O)c1ccccc1,CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccccc1	mol31637	CCNCCS/C(=N\O)C(=O)c1ccccc1
8.0	AttenGpKa training set	0	-1	[O-]c1cccc2c1/C(=N\O)c1ccccc1/C2=[NH+]/O,[O-]c1cccc2c1/C(=[NH+]\O)c1ccccc1/C2=N/O,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2cccc(O)c21,O/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2c(O)cccc21	[O-]/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2c([O-])cccc21,[O-]c1cccc2c1/C(=N\O)c1ccccc1/C2=N/O,[O-]/N=C1/c2ccccc2/C(=N/O)c2cccc(O)c21,[O-]/N=C1/c2ccccc2/C(=[NH+]/O)c2cccc([O-])c21	mol31638	O/N=C1/c2ccccc2/C(=N/O)c2c(O)cccc21
7.3	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc([O-])c(/C(=[NH+]/O)c2ccccc2)c1,O=[N+]([O-])c1ccc(O)c(/C(=N/O)c2ccccc2)c1	O=[N+]([O-])c1ccc(O)c(/C(=N/[O-])c2ccccc2)c1,O=[N+]([O-])c1ccc([O-])c(/C(=N/O)c2ccccc2)c1	mol31640	O=[N+]([O-])c1ccc(O)c(/C(=N/O)c2ccccc2)c1
8.0	AttenGpKa training set	1	0	CNCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CNCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,C[NH2+]CCS/C(=N\O)C(=O)c1ccc(OC)cc1	C[NH2+]CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1,CNCCS/C(=N\O)C(=O)c1ccc(OC)cc1	mol31641	CNCCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.1	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+]([CH-]C[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CC[n+]2ccc(/C=N/[O-])cc2)cc1,[O-]/N=C/c1cc[n+](C[CH-][n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-][CH-][n+]2ccc(/C=N/O)cc2)cc1	mol31642	O/N=C/c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1
7.82	AttenGpKa training set	1	0	CC[NH2+]CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CCNCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,CCNCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1	CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1,CCNCCS/C(=N\O)C(=O)c1ccc(OC)cc1	mol31643	CCNCCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.42	AttenGpKa training set	1	0	CNCCCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,C[NH2+]CCCS/C(=N\O)C(=O)c1ccc(OC)cc1,CNCCCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1	CNCCCS/C(=N\O)C(=O)c1ccc(OC)cc1,C[NH2+]CCCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol31644	CNCCCS/C(=N\O)C(=O)c1ccc(OC)cc1
6.98	AttenGpKa training set	1	0	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\O	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\[O-],CCCCOC(=O)/C([CH-][n+]1cccc2ccccc21)=N\O	mol31645	CCCCOC(=O)/C(C[n+]1cccc2ccccc21)=N\O
7.82	AttenGpKa training set	1	0	CCN(C)CCS/C(=[NH+]\O)C(=O)c1ccc(OC)cc1,CCN(C)CCS/C(=N\O)C(=[OH+])c1ccc(OC)cc1,CC[NH+](C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1	CCN(C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,CC[NH+](C)CCS/C(=N\[O-])C(=O)c1ccc(OC)cc1	mol31646	CCN(C)CCS/C(=N\O)C(=O)c1ccc(OC)cc1
8.01	AttenGpKa training set	1	0	COc1ccc(C(=[OH+])/C(=N/O)SCCNC(C)C)cc1,COc1ccc(C(=O)/C(=[NH+]/O)SCCNC(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCC[NH2+]C(C)C)cc1	COc1ccc(C(=O)/C(=N/[O-])SCC[NH2+]C(C)C)cc1,COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1	mol31647	COc1ccc(C(=O)/C(=N/O)SCCNC(C)C)cc1
7.14	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH2+]CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol31648	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1
8.3	AttenGpKa training set	1	0	O/N=C/c1cc[n+]([CH-]CCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1	O/N=C/c1cc[n+]([CH-]CC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31649	O/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1
9.28	AttenGpKa training set	1	0	CCNCCS/C(=[NH+]\O)c1ccc(Br)cc1,CC[NH2+]CCS/C(=N\O)c1ccc(Br)cc1	CCNCCS/C(=N\O)c1ccc(Br)cc1,CC[NH2+]CCS/C(=N\[O-])c1ccc(Br)cc1	mol31650	CCNCCS/C(=N\O)c1ccc(Br)cc1
8.4	AttenGpKa training set	1	0	[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCCC[n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31651	O/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1
8.5	AttenGpKa training set	1	0	O/N=C/c1cc[n+]([CH-]CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1	[O-]/N=C/c1cc[n+](CCCCCCCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,O/N=C/c1cc[n+]([CH-]CCCCCCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+]([CH-]CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1,[O-]/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/[O-])cc2)cc1	mol31655	O/N=C/c1cc[n+](CCCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1